REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bb0_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTPIPLPKID EPEEYNTNYI LFWNHVGLEL NRVTHTVGGP LTGPPLSARA DATA SEQUENCE LGMLHLAIHD AYFSIXPPTD FTTFLSPDTE NAAYRLPSPN GANDARQAVA DATA SEQUENCE GAALKMLSSL YMKPVEQPNP NPGANISDNA YAQLGLVLDR SVLEAPGGVD DATA SEQUENCE RESASFMFGE DVADVFFALL NDPRGASQEG YHPTPGRYKF DDEPTHPVVL DATA SEQUENCE IPVDPNNPNG PKMPFRQYHA PFYGKTTKRF ATQSEHFLAD PPGLRSNADE DATA SEQUENCE TAEYDDAVRV AIAMGGAQAL NSTKRSPWQT AQGLYWAYDG SNLIGTPPRF DATA SEQUENCE YNQIVRRIAV TYKKEEDLAN SEVNNADFAR LFALVDVACT DAGIFSWKEK DATA SEQUENCE WEFEFWRPLS GVRDDGRPDH GDPFWLTLGA PATNTNDIPF KPPFPAYPSG DATA SEQUENCE HATFGGAVFQ MVRRYYNGRV GTWKDDEPDN IAIDMMISEE LNGVNRDLRQ DATA SEQUENCE PYDPTAPIED QPGIVRTRIV RHFDSAWELM FENAISRIFL GVHWRFDAAA DATA SEQUENCE ARDILIPTTT KDVYAVDNNG ATVFQNVEDI RYTTRGTRED REGLFPIGGV DATA SEQUENCE PLGIEIADEI FNNGLKPTPP EIQPMP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.094 176.094 -0.000 0.000 1.182 4 V CA 0.000 62.302 62.300 0.004 0.000 1.235 4 V CB 0.000 31.830 31.823 0.012 0.000 1.184 5 T N 6.873 121.423 114.554 -0.006 0.000 2.737 5 T HA 0.380 4.726 4.350 -0.006 0.000 0.296 5 T C -2.264 172.432 174.700 -0.007 0.000 0.922 5 T CA -0.788 61.306 62.100 -0.010 0.000 1.079 5 T CB 1.194 70.050 68.868 -0.020 0.000 0.892 5 T HN 0.361 nan 8.240 nan 0.000 0.514 6 P HA 0.155 nan 4.420 nan 0.000 0.271 6 P C -0.002 177.301 177.300 0.004 0.000 1.216 6 P CA -0.647 62.454 63.100 0.002 0.000 0.776 6 P CB 0.347 32.049 31.700 0.003 0.000 0.881 7 I N 4.670 125.248 120.570 0.014 0.000 2.662 7 I HA 0.011 4.178 4.170 -0.006 0.000 0.285 7 I C -1.878 174.258 176.117 0.032 0.000 1.161 7 I CA -1.824 59.499 61.300 0.038 0.000 1.415 7 I CB -0.573 37.459 38.000 0.055 0.000 1.385 7 I HN 0.176 nan 8.210 nan 0.000 0.552 8 P HA 0.259 nan 4.420 nan 0.000 0.275 8 P C -0.461 176.859 177.300 0.034 0.000 1.276 8 P CA -0.220 62.896 63.100 0.027 0.000 0.782 8 P CB 0.355 32.066 31.700 0.018 0.000 0.851 9 L N 6.472 127.704 121.223 0.015 0.000 2.290 9 L HA 0.371 4.707 4.340 -0.006 0.000 0.284 9 L C -1.439 175.431 176.870 -0.001 0.000 1.078 9 L CA -1.897 52.944 54.840 0.002 0.000 0.815 9 L CB 0.426 42.477 42.059 -0.012 0.000 1.162 9 L HN 0.250 nan 8.230 nan 0.000 0.435 10 P HA 0.084 nan 4.420 nan 0.000 0.274 10 P C -0.750 176.542 177.300 -0.014 0.000 1.237 10 P CA -0.696 62.396 63.100 -0.014 0.000 0.793 10 P CB 0.694 32.378 31.700 -0.028 0.000 0.977 11 K N 1.363 121.755 120.400 -0.013 0.000 2.485 11 K HA 0.098 4.414 4.320 -0.006 0.000 0.277 11 K C -0.255 176.336 176.600 -0.015 0.000 0.990 11 K CA -0.070 56.210 56.287 -0.012 0.000 0.994 11 K CB -0.076 32.415 32.500 -0.016 0.000 0.906 11 K HN 0.362 nan 8.250 nan 0.000 0.488 12 I N 3.477 124.042 120.570 -0.010 0.000 2.365 12 I HA 0.025 4.192 4.170 -0.006 0.000 0.291 12 I C 0.053 176.150 176.117 -0.034 0.000 1.004 12 I CA -0.423 60.871 61.300 -0.010 0.000 1.311 12 I CB 1.309 39.319 38.000 0.017 0.000 1.401 12 I HN 0.554 nan 8.210 nan 0.000 0.491 13 D N 7.469 127.853 120.400 -0.027 0.000 2.470 13 D HA 0.139 4.775 4.640 -0.006 0.000 0.226 13 D C -0.162 176.092 176.300 -0.077 0.000 1.196 13 D CA 0.567 54.544 54.000 -0.037 0.000 0.979 13 D CB 0.392 41.188 40.800 -0.007 0.000 1.059 13 D HN 0.527 nan 8.370 nan 0.000 0.515 14 E N 2.097 122.206 120.200 -0.152 0.000 2.363 14 E HA 0.317 4.663 4.350 -0.006 0.000 0.281 14 E C -2.791 173.587 176.600 -0.370 0.000 0.953 14 E CA -1.879 54.321 56.400 -0.333 0.000 0.778 14 E CB 1.763 31.236 29.700 -0.378 0.000 1.220 14 E HN -0.077 nan 8.360 nan 0.000 0.431 15 P HA 0.022 nan 4.420 nan 0.000 0.265 15 P C 0.073 177.239 177.300 -0.223 0.000 1.193 15 P CA 0.172 63.111 63.100 -0.268 0.000 0.765 15 P CB 0.754 32.370 31.700 -0.139 0.000 0.823 16 E N 2.986 123.129 120.200 -0.095 0.000 2.209 16 E HA -0.247 4.099 4.350 -0.006 0.000 0.196 16 E C 1.487 178.097 176.600 0.017 0.000 0.993 16 E CA 1.720 58.087 56.400 -0.055 0.000 0.819 16 E CB -0.287 29.393 29.700 -0.034 0.000 0.745 16 E HN 0.639 nan 8.360 nan 0.000 0.477 17 E N -1.044 119.203 120.200 0.078 0.000 2.209 17 E HA -0.260 4.086 4.350 -0.006 0.000 0.196 17 E C 1.396 178.129 176.600 0.221 0.000 0.993 17 E CA 1.090 57.573 56.400 0.139 0.000 0.819 17 E CB -0.578 29.211 29.700 0.148 0.000 0.745 17 E HN 0.315 nan 8.360 nan 0.000 0.477 18 Y N 1.725 122.019 120.300 -0.010 0.000 2.165 18 Y HA -0.142 4.404 4.550 -0.006 0.000 0.286 18 Y C 1.832 177.723 175.900 -0.015 0.000 1.155 18 Y CA 1.131 59.219 58.100 -0.020 0.000 1.164 18 Y CB -0.587 37.841 38.460 -0.054 0.000 0.978 18 Y HN 0.132 nan 8.280 nan 0.000 0.513 19 N N -0.489 118.293 118.700 0.137 0.000 2.521 19 N HA -0.062 4.674 4.740 -0.006 0.000 0.188 19 N C 1.615 177.179 175.510 0.090 0.000 1.146 19 N CA 1.088 54.199 53.050 0.101 0.000 0.893 19 N CB -0.449 38.046 38.487 0.013 0.000 0.975 19 N HN 0.509 nan 8.380 nan 0.000 0.451 20 T N -2.953 111.646 114.554 0.077 0.000 3.085 20 T HA -0.025 4.321 4.350 -0.006 0.000 0.263 20 T C 0.744 175.495 174.700 0.086 0.000 1.127 20 T CA 0.022 62.155 62.100 0.054 0.000 1.103 20 T CB 0.116 69.017 68.868 0.055 0.000 0.921 20 T HN 0.009 nan 8.240 nan 0.000 0.510 21 N N 0.774 119.541 118.700 0.111 0.000 2.444 21 N HA 0.071 4.808 4.740 -0.006 0.000 0.271 21 N C 0.770 176.365 175.510 0.142 0.000 1.069 21 N CA -0.453 52.662 53.050 0.108 0.000 0.965 21 N CB 1.041 39.634 38.487 0.178 0.000 1.092 21 N HN 0.453 nan 8.380 nan 0.000 0.476 22 Y N 3.762 124.160 120.300 0.162 0.000 2.373 22 Y HA 0.032 4.577 4.550 -0.007 0.000 0.293 22 Y C 1.759 177.846 175.900 0.312 0.000 1.129 22 Y CA 0.385 58.608 58.100 0.204 0.000 1.226 22 Y CB -0.153 38.448 38.460 0.235 0.000 1.000 22 Y HN 0.356 nan 8.280 nan 0.000 0.549 23 I N 1.154 121.800 120.570 0.127 0.000 2.202 23 I HA -0.237 3.929 4.170 -0.006 0.000 0.242 23 I C 2.423 178.616 176.117 0.126 0.000 1.091 23 I CA 1.284 62.702 61.300 0.196 0.000 1.368 23 I CB -1.251 36.805 38.000 0.094 0.000 1.058 23 I HN 0.377 nan 8.210 nan 0.000 0.410 24 L N -0.297 120.947 121.223 0.034 0.000 2.083 24 L HA -0.237 4.099 4.340 -0.006 0.000 0.209 24 L C 2.671 179.540 176.870 -0.000 0.000 1.083 24 L CA 1.264 56.042 54.840 -0.104 0.000 0.752 24 L CB -0.766 41.218 42.059 -0.126 0.000 0.899 24 L HN 0.126 nan 8.230 nan 0.000 0.433 25 F N 0.194 120.104 119.950 -0.067 0.000 2.069 25 F HA -0.249 4.274 4.527 -0.007 0.000 0.298 25 F C 2.068 177.770 175.800 -0.163 0.000 1.113 25 F CA 1.606 59.502 58.000 -0.174 0.000 1.214 25 F CB -0.483 38.311 39.000 -0.343 0.000 0.978 25 F HN -0.034 nan 8.300 nan 0.000 0.474 26 W N 0.794 122.130 121.300 0.059 0.000 2.402 26 W HA -0.144 4.512 4.660 -0.006 0.000 0.286 26 W C 2.618 179.027 176.519 -0.182 0.000 1.221 26 W CA 1.085 58.375 57.345 -0.090 0.000 1.257 26 W CB -0.804 28.682 29.460 0.044 0.000 1.120 26 W HN 0.114 nan 8.180 nan 0.000 0.551 27 N N 0.528 119.256 118.700 0.047 0.000 2.069 27 N HA -0.314 4.422 4.740 -0.006 0.000 0.191 27 N C 1.734 177.211 175.510 -0.055 0.000 1.031 27 N CA 2.120 55.175 53.050 0.008 0.000 0.852 27 N CB -0.516 37.843 38.487 -0.213 0.000 1.018 27 N HN 0.317 nan 8.380 nan 0.000 0.423 28 H N 0.572 119.512 119.070 -0.218 0.000 2.352 28 H HA -0.059 4.493 4.556 -0.007 0.000 0.299 28 H C 2.078 177.239 175.328 -0.279 0.000 1.097 28 H CA 2.269 58.170 56.048 -0.245 0.000 1.311 28 H CB -0.296 29.288 29.762 -0.296 0.000 1.377 28 H HN 0.037 nan 8.280 nan 0.000 0.504 29 V N 0.522 120.125 119.914 -0.519 0.000 2.343 29 V HA -0.220 3.896 4.120 -0.006 0.000 0.247 29 V C 2.817 178.758 176.094 -0.254 0.000 1.051 29 V CA 1.835 63.873 62.300 -0.437 0.000 1.036 29 V CB -1.306 30.372 31.823 -0.243 0.000 0.654 29 V HN 0.764 nan 8.190 nan 0.000 0.451 30 G N 0.022 108.746 108.800 -0.128 0.000 2.440 30 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.218 30 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.218 30 G C 1.545 176.388 174.900 -0.094 0.000 1.154 30 G CA 1.062 46.126 45.100 -0.060 0.000 0.767 30 G HN 0.488 nan 8.290 nan 0.000 0.552 31 L N 0.030 121.175 121.223 -0.130 0.000 2.156 31 L HA 0.012 4.348 4.340 -0.006 0.000 0.208 31 L C 2.861 179.630 176.870 -0.169 0.000 1.095 31 L CA 0.750 55.523 54.840 -0.111 0.000 0.770 31 L CB -0.396 41.616 42.059 -0.079 0.000 0.914 31 L HN 0.151 nan 8.230 nan 0.000 0.439 32 E N 0.686 120.705 120.200 -0.302 0.000 2.077 32 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 32 E C 2.370 178.830 176.600 -0.233 0.000 0.989 32 E CA 1.167 57.395 56.400 -0.287 0.000 0.800 32 E CB -0.241 29.223 29.700 -0.394 0.000 0.746 32 E HN 0.494 nan 8.360 nan 0.000 0.452 33 L N 1.600 122.646 121.223 -0.296 0.000 2.083 33 L HA -0.184 4.152 4.340 -0.006 0.000 0.209 33 L C 2.507 179.202 176.870 -0.291 0.000 1.083 33 L CA 0.966 55.535 54.840 -0.453 0.000 0.752 33 L CB -0.623 40.920 42.059 -0.859 0.000 0.899 33 L HN 0.145 nan 8.230 nan 0.000 0.433 34 N N 1.628 120.264 118.700 -0.108 0.000 2.043 34 N HA -0.251 4.485 4.740 -0.006 0.000 0.193 34 N C 2.028 177.620 175.510 0.135 0.000 1.037 34 N CA 2.242 55.342 53.050 0.083 0.000 0.851 34 N CB -0.040 38.486 38.487 0.065 0.000 1.027 34 N HN 0.429 nan 8.380 nan 0.000 0.422 35 R N -0.007 120.500 120.500 0.013 0.000 2.115 35 R HA 0.046 4.382 4.340 -0.006 0.000 0.226 35 R C 2.213 178.508 176.300 -0.009 0.000 1.100 35 R CA 1.134 57.238 56.100 0.007 0.000 0.980 35 R CB -0.618 29.650 30.300 -0.054 0.000 0.875 35 R HN -0.014 nan 8.270 nan 0.000 0.445 36 V N 1.118 120.995 119.914 -0.061 0.000 2.358 36 V HA -0.214 3.902 4.120 -0.006 0.000 0.246 36 V C 2.436 178.488 176.094 -0.071 0.000 1.047 36 V CA 2.300 64.556 62.300 -0.073 0.000 1.035 36 V CB -0.521 31.239 31.823 -0.104 0.000 0.658 36 V HN 0.536 nan 8.190 nan 0.000 0.452 37 T N -1.031 113.473 114.554 -0.084 0.000 2.915 37 T HA -0.197 4.149 4.350 -0.006 0.000 0.269 37 T C 1.578 176.133 174.700 -0.240 0.000 1.071 37 T CA 1.569 63.590 62.100 -0.131 0.000 1.132 37 T CB -0.303 68.535 68.868 -0.051 0.000 0.878 37 T HN 0.702 nan 8.240 nan 0.000 0.479 38 H N -0.341 118.699 119.070 -0.050 0.000 2.551 38 H HA 0.195 4.747 4.556 -0.007 0.000 0.266 38 H C 2.207 177.479 175.328 -0.094 0.000 0.977 38 H CA 1.088 57.096 56.048 -0.065 0.000 1.163 38 H CB 0.280 30.003 29.762 -0.065 0.000 1.381 38 H HN 0.270 nan 8.280 nan 0.000 0.581 39 T N -0.801 113.738 114.554 -0.025 0.000 3.039 39 T HA -0.025 4.321 4.350 -0.006 0.000 0.250 39 T C 1.932 176.618 174.700 -0.024 0.000 1.052 39 T CA 1.015 63.078 62.100 -0.062 0.000 1.125 39 T CB 0.108 68.932 68.868 -0.073 0.000 0.908 39 T HN 0.351 nan 8.240 nan 0.000 0.473 40 V N -1.334 118.554 119.914 -0.044 0.000 3.643 40 V HA 0.620 4.737 4.120 -0.006 0.000 0.280 40 V C 1.179 177.222 176.094 -0.086 0.000 1.351 40 V CA 0.221 62.493 62.300 -0.046 0.000 1.073 40 V CB -0.646 31.146 31.823 -0.052 0.000 0.863 40 V HN 0.479 nan 8.190 nan 0.000 0.436 41 G N 0.223 108.957 108.800 -0.110 0.000 2.326 41 G HA2 -0.009 3.947 3.960 -0.006 0.000 0.286 41 G HA3 -0.009 3.947 3.960 -0.006 0.000 0.286 41 G C 0.387 175.178 174.900 -0.182 0.000 1.096 41 G CA 0.279 45.299 45.100 -0.134 0.000 1.003 41 G HN 1.269 nan 8.290 nan 0.000 0.503 42 G N 0.030 108.712 108.800 -0.197 0.000 2.606 42 G HA2 0.857 4.813 3.960 -0.006 0.000 0.262 42 G HA3 0.857 4.813 3.960 -0.006 0.000 0.262 42 G C -1.833 172.970 174.900 -0.163 0.000 1.394 42 G CA -0.574 44.392 45.100 -0.225 0.000 1.044 42 G HN 0.364 nan 8.290 nan 0.000 0.553 43 P HA 0.264 nan 4.420 nan 0.000 0.274 43 P C 0.208 177.460 177.300 -0.080 0.000 1.256 43 P CA -0.201 62.865 63.100 -0.056 0.000 0.795 43 P CB 0.850 32.550 31.700 -0.000 0.000 1.038 44 L N -2.936 118.219 121.223 -0.112 0.000 3.865 44 L HA -0.196 4.140 4.340 -0.006 0.000 0.408 44 L C 0.692 177.524 176.870 -0.063 0.000 1.209 44 L CA 0.669 55.441 54.840 -0.113 0.000 0.940 44 L CB -2.849 39.087 42.059 -0.205 0.000 1.971 44 L HN 0.560 nan 8.230 nan 0.000 0.899 45 T N -1.955 112.533 114.554 -0.109 0.000 2.882 45 T HA 0.664 5.010 4.350 -0.006 0.000 0.287 45 T C 0.766 175.545 174.700 0.131 0.000 1.014 45 T CA 0.148 62.171 62.100 -0.129 0.000 1.049 45 T CB 2.020 70.731 68.868 -0.261 0.000 1.001 45 T HN 1.359 nan 8.240 nan 0.000 0.525 46 G N 2.324 111.324 108.800 0.334 0.000 2.699 46 G HA2 -0.014 3.942 3.960 -0.006 0.000 0.686 46 G HA3 -0.014 3.942 3.960 -0.006 0.000 0.686 46 G C -2.445 172.433 174.900 -0.036 0.000 1.301 46 G CA -0.462 44.637 45.100 -0.001 0.000 0.816 46 G HN 0.590 nan 8.290 nan 0.000 0.595 47 P HA 0.002 nan 4.420 nan 0.000 0.213 47 P C -0.776 176.371 177.300 -0.256 0.000 1.170 47 P CA 2.758 65.759 63.100 -0.164 0.000 0.893 47 P CB -0.378 31.395 31.700 0.121 0.000 0.784 48 P HA -0.099 nan 4.420 nan 0.000 0.216 48 P C 1.587 178.637 177.300 -0.417 0.000 1.153 48 P CA 1.405 64.211 63.100 -0.490 0.000 0.848 48 P CB -0.435 30.658 31.700 -1.012 0.000 0.787 49 L N 0.424 121.355 121.223 -0.487 0.000 2.179 49 L HA -0.048 4.288 4.340 -0.006 0.000 0.208 49 L C 2.761 179.532 176.870 -0.165 0.000 1.096 49 L CA 2.212 56.841 54.840 -0.352 0.000 0.779 49 L CB -1.964 39.887 42.059 -0.346 0.000 0.922 49 L HN 0.150 nan 8.230 nan 0.000 0.443 50 S N 0.047 115.681 115.700 -0.111 0.000 2.399 50 S HA -0.122 4.344 4.470 -0.006 0.000 0.231 50 S C 2.179 176.733 174.600 -0.077 0.000 1.022 50 S CA 0.921 59.103 58.200 -0.029 0.000 0.983 50 S CB -0.319 62.907 63.200 0.044 0.000 0.803 50 S HN 0.311 nan 8.310 nan 0.000 0.480 51 A N 2.450 125.178 122.820 -0.154 0.000 1.877 51 A HA -0.015 4.301 4.320 -0.006 0.000 0.216 51 A C 2.344 179.866 177.584 -0.103 0.000 1.186 51 A CA 1.443 53.391 52.037 -0.147 0.000 0.620 51 A CB -0.826 18.094 19.000 -0.134 0.000 0.822 51 A HN 0.559 nan 8.150 nan 0.000 0.443 52 R N -0.388 120.038 120.500 -0.124 0.000 2.103 52 R HA -0.170 4.166 4.340 -0.006 0.000 0.242 52 R C 2.306 178.622 176.300 0.028 0.000 1.142 52 R CA 1.532 57.559 56.100 -0.122 0.000 0.960 52 R CB -0.420 29.843 30.300 -0.061 0.000 0.858 52 R HN 0.468 nan 8.270 nan 0.000 0.439 53 A N 0.874 123.705 122.820 0.019 0.000 1.908 53 A HA -0.152 4.164 4.320 -0.006 0.000 0.218 53 A C 2.178 179.821 177.584 0.097 0.000 1.181 53 A CA 1.329 53.402 52.037 0.061 0.000 0.627 53 A CB -0.500 18.530 19.000 0.050 0.000 0.818 53 A HN 0.343 nan 8.150 nan 0.000 0.445 54 L N -0.885 120.390 121.223 0.087 0.000 2.109 54 L HA -0.059 4.278 4.340 -0.006 0.000 0.207 54 L C 2.829 179.798 176.870 0.165 0.000 1.086 54 L CA 0.883 55.802 54.840 0.131 0.000 0.760 54 L CB -0.804 41.330 42.059 0.126 0.000 0.910 54 L HN 0.478 nan 8.230 nan 0.000 0.437 55 G N -0.049 108.826 108.800 0.124 0.000 2.440 55 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.218 55 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.218 55 G C 1.639 176.675 174.900 0.227 0.000 1.154 55 G CA 0.747 45.960 45.100 0.189 0.000 0.767 55 G HN 0.190 nan 8.290 nan 0.000 0.552 56 M N -0.400 119.349 119.600 0.248 0.000 2.099 56 M HA 0.039 4.515 4.480 -0.006 0.000 0.262 56 M C 2.446 178.703 176.300 -0.072 0.000 1.067 56 M CA 0.944 56.296 55.300 0.088 0.000 1.124 56 M CB -0.401 32.297 32.600 0.164 0.000 1.353 56 M HN 0.271 nan 8.290 nan 0.000 0.410 57 L N 0.035 121.237 121.223 -0.035 0.000 1.990 57 L HA -0.265 4.071 4.340 -0.006 0.000 0.213 57 L C 2.427 179.138 176.870 -0.265 0.000 1.072 57 L CA 2.075 56.822 54.840 -0.155 0.000 0.755 57 L CB -0.953 41.013 42.059 -0.154 0.000 0.889 57 L HN 0.324 nan 8.230 nan 0.000 0.432 58 H N -1.023 118.020 119.070 -0.045 0.000 2.470 58 H HA 0.046 4.598 4.556 -0.007 0.000 0.289 58 H C 2.341 177.604 175.328 -0.108 0.000 1.033 58 H CA 1.412 57.448 56.048 -0.021 0.000 1.331 58 H CB 0.139 29.942 29.762 0.069 0.000 1.414 58 H HN 0.372 nan 8.280 nan 0.000 0.545 59 L N 0.115 121.198 121.223 -0.232 0.000 2.046 59 L HA -0.140 4.196 4.340 -0.006 0.000 0.208 59 L C 2.861 179.260 176.870 -0.785 0.000 1.077 59 L CA 1.007 55.479 54.840 -0.614 0.000 0.747 59 L CB -0.396 41.038 42.059 -1.042 0.000 0.896 59 L HN 0.192 nan 8.230 nan 0.000 0.432 60 A N 0.250 122.608 122.820 -0.771 0.000 1.877 60 A HA -0.197 4.120 4.320 -0.006 0.000 0.216 60 A C 2.203 179.684 177.584 -0.171 0.000 1.186 60 A CA 1.574 53.325 52.037 -0.475 0.000 0.620 60 A CB -0.691 18.139 19.000 -0.285 0.000 0.822 60 A HN 0.346 nan 8.150 nan 0.000 0.443 61 I N -1.239 119.256 120.570 -0.124 0.000 2.163 61 I HA -0.293 3.873 4.170 -0.006 0.000 0.243 61 I C 2.638 178.848 176.117 0.156 0.000 1.085 61 I CA 1.716 63.018 61.300 0.002 0.000 1.347 61 I CB -0.549 37.455 38.000 0.007 0.000 1.044 61 I HN 0.553 nan 8.210 nan 0.000 0.408 62 H N 1.321 120.462 119.070 0.117 0.000 2.267 62 H HA -0.220 4.332 4.556 -0.008 0.000 0.297 62 H C 1.622 177.213 175.328 0.437 0.000 1.080 62 H CA 2.364 58.607 56.048 0.325 0.000 1.278 62 H CB -0.087 29.855 29.762 0.300 0.000 1.365 62 H HN 0.272 nan 8.280 nan 0.000 0.489 63 D N 0.253 120.963 120.400 0.518 0.000 2.183 63 D HA -0.021 4.615 4.640 -0.006 0.000 0.203 63 D C 2.247 178.763 176.300 0.359 0.000 0.969 63 D CA 1.061 55.377 54.000 0.527 0.000 0.842 63 D CB -0.389 40.797 40.800 0.643 0.000 0.957 63 D HN 0.481 nan 8.370 nan 0.000 0.484 64 A N 0.066 123.015 122.820 0.215 0.000 1.858 64 A HA -0.224 4.092 4.320 -0.006 0.000 0.216 64 A C 2.203 179.939 177.584 0.253 0.000 1.190 64 A CA 1.316 53.450 52.037 0.163 0.000 0.617 64 A CB -1.158 17.836 19.000 -0.009 0.000 0.827 64 A HN 0.343 nan 8.150 nan 0.000 0.443 65 Y N -0.672 119.652 120.300 0.040 0.000 2.114 65 Y HA -0.205 4.341 4.550 -0.006 0.000 0.284 65 Y C 1.824 177.637 175.900 -0.144 0.000 1.143 65 Y CA 2.091 60.127 58.100 -0.107 0.000 1.135 65 Y CB -0.389 37.876 38.460 -0.324 0.000 0.980 65 Y HN 0.259 nan 8.280 nan 0.000 0.499 66 F N -0.546 119.512 119.950 0.181 0.000 2.748 66 F HA -0.056 4.467 4.527 -0.006 0.000 0.299 66 F C 2.415 178.249 175.800 0.056 0.000 1.154 66 F CA 0.999 59.048 58.000 0.081 0.000 1.446 66 F CB -0.586 38.468 39.000 0.090 0.000 1.112 66 F HN -0.023 nan 8.300 nan 0.000 0.584 67 S N -0.175 115.674 115.700 0.248 0.000 2.377 67 S HA 0.008 4.474 4.470 -0.006 0.000 0.223 67 S C 1.193 175.805 174.600 0.019 0.000 1.030 67 S CA 0.450 58.766 58.200 0.192 0.000 0.970 67 S CB 0.023 63.454 63.200 0.386 0.000 0.830 67 S HN -0.038 nan 8.310 nan 0.000 0.473 71 P HA 0.333 nan 4.420 nan 0.000 0.278 71 P C 0.156 177.234 177.300 -0.370 0.000 1.266 71 P CA -0.318 62.548 63.100 -0.390 0.000 0.807 71 P CB 1.225 32.173 31.700 -1.254 0.000 1.094 72 T N -4.185 110.157 114.554 -0.354 0.000 3.018 72 T HA 0.055 4.401 4.350 -0.006 0.000 0.246 72 T C 0.814 175.385 174.700 -0.214 0.000 1.026 72 T CA 0.257 62.229 62.100 -0.214 0.000 1.081 72 T CB -0.319 68.481 68.868 -0.112 0.000 0.970 72 T HN 0.182 nan 8.240 nan 0.000 0.475 73 D N 1.078 121.313 120.400 -0.275 0.000 2.349 73 D HA 0.280 4.917 4.640 -0.006 0.000 0.215 73 D C 0.220 176.540 176.300 0.033 0.000 1.016 73 D CA 0.268 54.220 54.000 -0.079 0.000 0.870 73 D CB 0.187 41.021 40.800 0.056 0.000 0.917 73 D HN 0.615 nan 8.370 nan 0.000 0.524 74 F N -1.381 118.523 119.950 -0.076 0.000 2.923 74 F HA 0.558 5.083 4.527 -0.003 0.000 0.323 74 F C -0.251 175.516 175.800 -0.054 0.000 1.189 74 F CA -1.271 56.686 58.000 -0.071 0.000 0.930 74 F CB 0.835 39.787 39.000 -0.081 0.000 1.414 74 F HN -0.262 nan 8.300 nan 0.000 0.496 75 T N -2.228 112.473 114.554 0.244 0.000 2.910 75 T HA 0.611 4.957 4.350 -0.006 0.000 0.287 75 T C -0.214 174.713 174.700 0.378 0.000 1.050 75 T CA -0.291 61.914 62.100 0.175 0.000 1.011 75 T CB 1.076 70.019 68.868 0.125 0.000 1.195 75 T HN 1.050 nan 8.240 nan 0.000 0.540 76 T N -0.178 114.584 114.554 0.347 0.000 2.937 76 T HA 0.151 4.497 4.350 -0.006 0.000 0.316 76 T C 0.763 175.746 174.700 0.471 0.000 1.079 76 T CA -0.511 61.894 62.100 0.508 0.000 1.131 76 T CB -0.016 69.106 68.868 0.424 0.000 1.000 76 T HN 0.552 nan 8.240 nan 0.000 0.549 77 F N 2.121 122.301 119.950 0.382 0.000 2.102 77 F HA 0.209 4.733 4.527 -0.005 0.000 0.298 77 F C 0.838 176.777 175.800 0.232 0.000 1.105 77 F CA 1.045 59.198 58.000 0.254 0.000 1.239 77 F CB -0.046 39.105 39.000 0.251 0.000 0.991 77 F HN 0.448 nan 8.300 nan 0.000 0.474 78 L N 0.261 121.713 121.223 0.381 0.000 2.343 78 L HA 0.287 4.623 4.340 -0.006 0.000 0.275 78 L C 0.218 177.177 176.870 0.148 0.000 1.056 78 L CA -0.759 54.169 54.840 0.147 0.000 0.804 78 L CB 1.409 43.503 42.059 0.058 0.000 1.203 78 L HN -0.096 nan 8.230 nan 0.000 0.440 79 S N 2.209 117.956 115.700 0.079 0.000 2.489 79 S HA 0.426 4.893 4.470 -0.006 0.000 0.291 79 S C -1.677 172.967 174.600 0.074 0.000 1.151 79 S CA -1.544 56.703 58.200 0.078 0.000 1.082 79 S CB 1.374 64.598 63.200 0.039 0.000 1.019 79 S HN 0.432 nan 8.310 nan 0.000 0.492 80 P HA 0.089 nan 4.420 nan 0.000 0.237 80 P C -0.040 177.289 177.300 0.049 0.000 1.178 80 P CA 0.657 63.803 63.100 0.078 0.000 0.766 80 P CB 0.110 31.865 31.700 0.091 0.000 0.876 81 D N -1.025 119.398 120.400 0.038 0.000 2.369 81 D HA 0.036 4.672 4.640 -0.006 0.000 0.211 81 D C 0.340 176.649 176.300 0.014 0.000 1.077 81 D CA 0.391 54.404 54.000 0.023 0.000 0.842 81 D CB -0.172 40.638 40.800 0.017 0.000 0.947 81 D HN 0.077 nan 8.370 nan 0.000 0.509 82 T N 0.977 115.542 114.554 0.017 0.000 2.916 82 T HA 0.211 4.558 4.350 -0.006 0.000 0.303 82 T C 1.587 176.294 174.700 0.012 0.000 1.025 82 T CA 0.448 62.553 62.100 0.009 0.000 1.142 82 T CB 1.471 70.351 68.868 0.020 0.000 0.947 82 T HN 0.288 nan 8.240 nan 0.000 0.544 83 E N 2.871 123.071 120.200 0.001 0.000 2.107 83 E HA -0.096 4.250 4.350 -0.006 0.000 0.191 83 E C 1.125 177.733 176.600 0.013 0.000 0.982 83 E CA 0.521 56.923 56.400 0.003 0.000 0.809 83 E CB -0.260 29.437 29.700 -0.006 0.000 0.756 83 E HN 0.610 nan 8.360 nan 0.000 0.459 84 N N 0.821 119.532 118.700 0.018 0.000 2.416 84 N HA 0.234 4.970 4.740 -0.006 0.000 0.271 84 N C 1.100 176.658 175.510 0.079 0.000 1.245 84 N CA 0.512 53.593 53.050 0.052 0.000 0.940 84 N CB 0.940 39.462 38.487 0.059 0.000 1.175 84 N HN 0.299 nan 8.380 nan 0.000 0.483 85 A N 4.594 127.442 122.820 0.047 0.000 1.948 85 A HA -0.183 4.134 4.320 -0.006 0.000 0.220 85 A C 2.109 179.693 177.584 0.000 0.000 1.177 85 A CA 2.022 54.071 52.037 0.021 0.000 0.636 85 A CB -0.867 18.138 19.000 0.008 0.000 0.815 85 A HN 0.765 nan 8.150 nan 0.000 0.449 86 A N -2.220 120.605 122.820 0.010 0.000 2.019 86 A HA -0.038 4.279 4.320 -0.006 0.000 0.219 86 A C 1.731 179.153 177.584 -0.270 0.000 1.164 86 A CA 1.455 53.423 52.037 -0.116 0.000 0.644 86 A CB -0.564 18.370 19.000 -0.110 0.000 0.805 86 A HN 0.629 nan 8.150 nan 0.000 0.449 87 Y N -1.330 118.907 120.300 -0.105 0.000 2.507 87 Y HA 0.271 4.817 4.550 -0.006 0.000 0.254 87 Y C 0.960 176.786 175.900 -0.123 0.000 1.171 87 Y CA -0.316 57.704 58.100 -0.134 0.000 1.238 87 Y CB 0.269 38.661 38.460 -0.115 0.000 1.148 87 Y HN 0.147 nan 8.280 nan 0.000 0.525 88 R N 1.553 122.057 120.500 0.007 0.000 2.216 88 R HA 0.258 4.594 4.340 -0.006 0.000 0.332 88 R C -0.881 175.407 176.300 -0.020 0.000 1.056 88 R CA -0.657 55.448 56.100 0.008 0.000 0.901 88 R CB 0.274 30.584 30.300 0.017 0.000 1.039 88 R HN 0.098 nan 8.270 nan 0.000 0.456 89 L N 7.740 128.974 121.223 0.017 0.000 2.410 89 L HA 0.293 4.630 4.340 -0.006 0.000 0.273 89 L C -2.134 174.796 176.870 0.101 0.000 1.152 89 L CA -1.613 53.259 54.840 0.052 0.000 0.855 89 L CB 0.703 42.843 42.059 0.135 0.000 1.129 89 L HN 0.585 nan 8.230 nan 0.000 0.463 90 P HA 0.116 nan 4.420 nan 0.000 0.268 90 P C -1.041 176.467 177.300 0.347 0.000 1.208 90 P CA -0.072 63.145 63.100 0.196 0.000 0.777 90 P CB 0.557 32.362 31.700 0.175 0.000 0.875 91 S N 2.941 118.783 115.700 0.236 0.000 2.578 91 S HA 0.321 4.787 4.470 -0.006 0.000 0.283 91 S C -1.333 173.241 174.600 -0.044 0.000 1.195 91 S CA -0.978 57.292 58.200 0.117 0.000 1.050 91 S CB 0.690 63.913 63.200 0.039 0.000 1.012 91 S HN 0.441 nan 8.310 nan 0.000 0.511 92 P HA -0.008 nan 4.420 nan 0.000 0.222 92 P C -0.529 176.571 177.300 -0.334 0.000 1.153 92 P CA 0.433 63.031 63.100 -0.837 0.000 0.798 92 P CB -0.192 30.971 31.700 -0.895 0.000 0.796 93 N N 0.449 119.039 118.700 -0.184 0.000 2.686 93 N HA -0.198 4.538 4.740 -0.006 0.000 0.261 93 N C 1.176 176.632 175.510 -0.090 0.000 1.001 93 N CA 1.581 54.574 53.050 -0.096 0.000 0.764 93 N CB -1.910 36.550 38.487 -0.045 0.000 0.898 93 N HN 0.483 nan 8.380 nan 0.000 0.544 94 G N -1.979 106.756 108.800 -0.108 0.000 2.279 94 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.223 94 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.223 94 G C 0.278 175.121 174.900 -0.095 0.000 1.015 94 G CA 0.503 45.553 45.100 -0.082 0.000 0.621 94 G HN 1.298 nan 8.290 nan 0.000 0.506 95 A N 0.377 123.114 122.820 -0.138 0.000 2.548 95 A HA 0.556 4.872 4.320 -0.006 0.000 0.247 95 A C 0.822 178.321 177.584 -0.142 0.000 1.067 95 A CA 1.388 53.347 52.037 -0.130 0.000 0.757 95 A CB -0.060 18.832 19.000 -0.180 0.000 0.996 95 A HN 0.707 nan 8.150 nan 0.000 0.504 96 N N 0.686 119.340 118.700 -0.075 0.000 2.142 96 N HA 0.010 4.746 4.740 -0.006 0.000 0.233 96 N C -1.171 174.316 175.510 -0.037 0.000 1.335 96 N CA -0.086 52.924 53.050 -0.067 0.000 0.837 96 N CB 0.402 38.857 38.487 -0.053 0.000 1.238 96 N HN 0.708 nan 8.380 nan 0.000 0.501 97 D N 0.854 121.246 120.400 -0.014 0.000 2.472 97 D HA 0.310 4.946 4.640 -0.006 0.000 0.234 97 D C 0.883 177.189 176.300 0.009 0.000 1.088 97 D CA -0.303 53.699 54.000 0.003 0.000 0.882 97 D CB 1.556 42.366 40.800 0.017 0.000 1.037 97 D HN 0.243 nan 8.370 nan 0.000 0.520 98 A N 4.718 127.539 122.820 0.002 0.000 1.933 98 A HA -0.166 4.151 4.320 -0.006 0.000 0.218 98 A C 2.109 179.696 177.584 0.006 0.000 1.175 98 A CA 1.152 53.210 52.037 0.036 0.000 0.628 98 A CB -0.248 18.768 19.000 0.026 0.000 0.814 98 A HN 0.608 nan 8.150 nan 0.000 0.444 99 R N -0.893 119.482 120.500 -0.208 0.000 2.083 99 R HA -0.181 4.155 4.340 -0.006 0.000 0.237 99 R C 2.120 178.266 176.300 -0.258 0.000 1.137 99 R CA 1.785 57.467 56.100 -0.696 0.000 0.951 99 R CB -0.198 29.758 30.300 -0.573 0.000 0.851 99 R HN 0.472 nan 8.270 nan 0.000 0.434 100 Q N -0.281 119.484 119.800 -0.058 0.000 2.187 100 Q HA 0.008 4.344 4.340 -0.006 0.000 0.199 100 Q C 2.011 178.055 176.000 0.073 0.000 0.957 100 Q CA 1.306 57.163 55.803 0.089 0.000 0.857 100 Q CB -0.148 28.675 28.738 0.142 0.000 0.929 100 Q HN 0.426 nan 8.270 nan 0.000 0.453 101 A N 0.487 123.341 122.820 0.056 0.000 1.902 101 A HA -0.134 4.182 4.320 -0.006 0.000 0.217 101 A C 2.423 179.967 177.584 -0.067 0.000 1.181 101 A CA 1.620 53.693 52.037 0.060 0.000 0.623 101 A CB -0.696 18.434 19.000 0.218 0.000 0.818 101 A HN 0.200 nan 8.150 nan 0.000 0.443 102 V N -0.218 119.689 119.914 -0.011 0.000 2.358 102 V HA -0.224 3.892 4.120 -0.006 0.000 0.246 102 V C 3.061 178.964 176.094 -0.319 0.000 1.047 102 V CA 1.853 64.129 62.300 -0.039 0.000 1.035 102 V CB -1.200 30.766 31.823 0.239 0.000 0.658 102 V HN 0.626 nan 8.190 nan 0.000 0.452 103 A N 0.534 123.213 122.820 -0.235 0.000 1.908 103 A HA -0.140 4.176 4.320 -0.006 0.000 0.218 103 A C 2.419 179.631 177.584 -0.621 0.000 1.181 103 A CA 2.115 53.918 52.037 -0.390 0.000 0.627 103 A CB -1.264 17.880 19.000 0.240 0.000 0.818 103 A HN 0.531 nan 8.150 nan 0.000 0.445 104 G N -0.709 107.624 108.800 -0.779 0.000 2.418 104 G HA2 0.024 3.980 3.960 -0.006 0.000 0.217 104 G HA3 0.024 3.980 3.960 -0.006 0.000 0.217 104 G C 1.759 176.181 174.900 -0.797 0.000 1.158 104 G CA 1.483 45.715 45.100 -1.447 0.000 0.771 104 G HN 0.807 nan 8.290 nan 0.000 0.545 105 A N 1.192 123.676 122.820 -0.561 0.000 1.877 105 A HA 0.270 4.586 4.320 -0.006 0.000 0.216 105 A C 2.828 180.165 177.584 -0.411 0.000 1.186 105 A CA 2.358 54.152 52.037 -0.404 0.000 0.620 105 A CB -0.862 17.963 19.000 -0.292 0.000 0.822 105 A HN 0.766 nan 8.150 nan 0.000 0.443 106 A N -0.410 122.074 122.820 -0.560 0.000 1.877 106 A HA -0.018 4.299 4.320 -0.006 0.000 0.216 106 A C 2.216 179.508 177.584 -0.488 0.000 1.186 106 A CA 1.508 53.197 52.037 -0.580 0.000 0.620 106 A CB -0.651 17.763 19.000 -0.976 0.000 0.822 106 A HN 0.452 nan 8.150 nan 0.000 0.443 107 L N -0.931 119.927 121.223 -0.608 0.000 2.017 107 L HA -0.183 4.153 4.340 -0.006 0.000 0.208 107 L C 2.640 179.398 176.870 -0.187 0.000 1.073 107 L CA 1.846 56.509 54.840 -0.295 0.000 0.745 107 L CB -0.319 41.658 42.059 -0.137 0.000 0.894 107 L HN 0.346 nan 8.230 nan 0.000 0.432 108 K N 0.089 120.333 120.400 -0.260 0.000 2.057 108 K HA -0.219 4.097 4.320 -0.006 0.000 0.207 108 K C 2.036 178.509 176.600 -0.212 0.000 1.049 108 K CA 1.666 57.824 56.287 -0.215 0.000 0.931 108 K CB -0.263 32.090 32.500 -0.246 0.000 0.714 108 K HN 0.010 nan 8.250 nan 0.000 0.440 109 M N 0.238 119.723 119.600 -0.193 0.000 2.086 109 M HA -0.036 4.440 4.480 -0.006 0.000 0.261 109 M C 1.615 177.869 176.300 -0.076 0.000 1.067 109 M CA 1.649 56.875 55.300 -0.124 0.000 1.116 109 M CB -0.338 32.210 32.600 -0.087 0.000 1.348 109 M HN 0.221 nan 8.290 nan 0.000 0.407 110 L N -1.094 120.110 121.223 -0.032 0.000 2.093 110 L HA -0.151 4.185 4.340 -0.006 0.000 0.208 110 L C 2.292 179.237 176.870 0.125 0.000 1.085 110 L CA 1.134 56.043 54.840 0.115 0.000 0.755 110 L CB -0.856 41.271 42.059 0.113 0.000 0.904 110 L HN 0.292 nan 8.230 nan 0.000 0.435 111 S N -0.570 115.133 115.700 0.004 0.000 2.368 111 S HA -0.159 4.307 4.470 -0.006 0.000 0.225 111 S C 2.218 176.751 174.600 -0.110 0.000 1.030 111 S CA 1.523 59.714 58.200 -0.015 0.000 0.999 111 S CB -0.152 63.023 63.200 -0.042 0.000 0.844 111 S HN 0.340 nan 8.310 nan 0.000 0.459 112 S N 1.744 117.266 115.700 -0.296 0.000 2.368 112 S HA 0.042 4.508 4.470 -0.006 0.000 0.225 112 S C 1.813 176.165 174.600 -0.413 0.000 1.030 112 S CA 0.884 58.696 58.200 -0.647 0.000 0.999 112 S CB -0.410 61.927 63.200 -1.438 0.000 0.844 112 S HN 0.341 nan 8.310 nan 0.000 0.459 113 L N -0.862 120.264 121.223 -0.162 0.000 2.056 113 L HA -0.085 4.251 4.340 -0.006 0.000 0.207 113 L C 1.775 178.520 176.870 -0.208 0.000 1.078 113 L CA 1.386 56.181 54.840 -0.074 0.000 0.749 113 L CB -0.306 41.644 42.059 -0.182 0.000 0.901 113 L HN 0.341 nan 8.230 nan 0.000 0.433 114 Y N -1.268 119.063 120.300 0.053 0.000 2.444 114 Y HA 0.196 4.742 4.550 -0.007 0.000 0.249 114 Y C 1.171 177.161 175.900 0.149 0.000 1.134 114 Y CA -0.589 57.571 58.100 0.100 0.000 1.261 114 Y CB 0.111 38.609 38.460 0.063 0.000 1.143 114 Y HN 0.083 nan 8.280 nan 0.000 0.523 115 M N 0.086 119.774 119.600 0.146 0.000 2.228 115 M HA 0.215 4.691 4.480 -0.006 0.000 0.326 115 M C 0.166 176.323 176.300 -0.238 0.000 1.122 115 M CA -0.373 54.934 55.300 0.011 0.000 1.161 115 M CB 0.852 33.417 32.600 -0.058 0.000 1.437 115 M HN -0.092 nan 8.290 nan 0.000 0.465 116 K N 2.288 122.314 120.400 -0.624 0.000 2.451 116 K HA 0.228 4.544 4.320 -0.006 0.000 0.280 116 K C -2.367 173.942 176.600 -0.485 0.000 1.020 116 K CA -1.180 54.416 56.287 -1.152 0.000 1.008 116 K CB 0.082 32.053 32.500 -0.881 0.000 0.917 116 K HN 0.448 nan 8.250 nan 0.000 0.478 117 P HA 0.031 nan 4.420 nan 0.000 0.271 117 P C -1.084 176.142 177.300 -0.123 0.000 1.216 117 P CA -0.454 62.557 63.100 -0.148 0.000 0.771 117 P CB 0.821 32.484 31.700 -0.063 0.000 0.864 118 V N 1.240 121.106 119.914 -0.080 0.000 2.509 118 V HA 0.564 4.680 4.120 -0.006 0.000 0.284 118 V C 0.777 176.850 176.094 -0.035 0.000 1.047 118 V CA 0.362 62.626 62.300 -0.060 0.000 0.952 118 V CB -0.425 31.368 31.823 -0.050 0.000 0.988 118 V HN 0.991 nan 8.190 nan 0.000 0.469 119 E N 2.011 122.194 120.200 -0.029 0.000 9.237 119 E HA 0.132 4.478 4.350 -0.006 0.000 0.412 119 E C 1.147 177.742 176.600 -0.009 0.000 1.429 119 E CA 1.656 58.047 56.400 -0.016 0.000 2.483 119 E CB -1.642 28.051 29.700 -0.012 0.000 1.050 119 E HN 2.506 nan 8.360 nan 0.000 0.408 120 Q N -3.121 116.677 119.800 -0.004 0.000 2.315 120 Q HA 0.197 4.533 4.340 -0.006 0.000 0.221 120 Q C 0.924 176.926 176.000 0.004 0.000 0.780 120 Q CA 3.000 58.804 55.803 0.001 0.000 1.357 120 Q CB -2.892 25.848 28.738 0.003 0.000 1.766 120 Q HN 2.954 nan 8.270 nan 0.000 0.613 121 P HA 0.206 nan 4.420 nan 0.000 0.014 121 P C -0.013 177.295 177.300 0.014 0.000 0.518 121 P CA 2.066 65.170 63.100 0.007 0.000 1.035 121 P CB -2.665 29.041 31.700 0.011 0.000 1.908 122 N N 0.089 118.796 118.700 0.012 0.000 2.498 122 N HA 0.599 5.335 4.740 -0.006 0.000 0.277 122 N C -1.180 174.354 175.510 0.039 0.000 1.208 122 N CA 0.244 53.307 53.050 0.022 0.000 1.029 122 N CB 0.424 38.922 38.487 0.018 0.000 1.403 122 N HN 1.077 nan 8.380 nan 0.000 0.500 123 P HA 0.764 nan 4.420 nan 0.000 0.360 123 P C -1.096 176.223 177.300 0.031 0.000 1.678 123 P CA 0.044 63.171 63.100 0.046 0.000 1.453 123 P CB 0.730 32.460 31.700 0.050 0.000 2.241 124 N N 1.296 120.013 118.700 0.027 0.000 2.472 124 N HA 0.808 5.544 4.740 -0.006 0.000 0.277 124 N C -1.297 174.215 175.510 0.003 0.000 1.081 124 N CA -0.534 52.529 53.050 0.022 0.000 0.973 124 N CB 0.679 39.185 38.487 0.030 0.000 1.105 124 N HN 0.635 nan 8.380 nan 0.000 0.470 125 P HA 0.471 nan 4.420 nan 0.000 0.265 125 P C 1.248 178.526 177.300 -0.036 0.000 1.222 125 P CA 1.202 64.299 63.100 -0.005 0.000 0.767 125 P CB -0.359 31.352 31.700 0.019 0.000 0.801 126 G N 2.492 111.221 108.800 -0.119 0.000 2.234 126 G HA2 0.031 3.987 3.960 -0.006 0.000 0.235 126 G HA3 0.031 3.987 3.960 -0.006 0.000 0.235 126 G C 0.693 175.368 174.900 -0.375 0.000 0.997 126 G CA 0.460 45.374 45.100 -0.310 0.000 0.623 126 G HN 1.351 nan 8.290 nan 0.000 0.514 127 A N -0.017 122.703 122.820 -0.166 0.000 2.749 127 A HA 0.635 4.951 4.320 -0.006 0.000 0.299 127 A C 0.215 177.759 177.584 -0.068 0.000 1.105 127 A CA 0.337 52.309 52.037 -0.107 0.000 0.987 127 A CB -0.012 18.974 19.000 -0.025 0.000 1.180 127 A HN 0.354 nan 8.150 nan 0.000 0.528 128 N N 0.893 119.544 118.700 -0.081 0.000 2.514 128 N HA 0.424 5.160 4.740 -0.006 0.000 0.277 128 N C -0.704 174.770 175.510 -0.060 0.000 1.126 128 N CA 0.123 53.149 53.050 -0.041 0.000 0.978 128 N CB 0.428 38.895 38.487 -0.034 0.000 1.106 128 N HN 0.373 nan 8.380 nan 0.000 0.461 129 I N 1.332 121.878 120.570 -0.041 0.000 2.412 129 I HA 0.190 4.356 4.170 -0.006 0.000 0.296 129 I C 0.617 176.666 176.117 -0.114 0.000 0.987 129 I CA -0.823 60.382 61.300 -0.157 0.000 1.180 129 I CB 1.559 39.351 38.000 -0.346 0.000 1.340 129 I HN 0.532 nan 8.210 nan 0.000 0.455 130 S N 3.026 118.640 115.700 -0.144 0.000 2.585 130 S HA 0.093 4.559 4.470 -0.006 0.000 0.273 130 S C 0.619 175.218 174.600 -0.003 0.000 1.339 130 S CA -0.552 57.614 58.200 -0.056 0.000 1.028 130 S CB 1.097 64.264 63.200 -0.057 0.000 0.906 130 S HN 0.570 nan 8.310 nan 0.000 0.528 131 D N 1.668 122.120 120.400 0.086 0.000 2.123 131 D HA -0.152 4.484 4.640 -0.006 0.000 0.196 131 D C 1.748 178.108 176.300 0.101 0.000 0.992 131 D CA 1.670 55.761 54.000 0.151 0.000 0.833 131 D CB -0.692 40.165 40.800 0.096 0.000 0.954 131 D HN 0.784 nan 8.370 nan 0.000 0.455 132 N N 0.707 119.427 118.700 0.034 0.000 2.104 132 N HA -0.185 4.551 4.740 -0.006 0.000 0.190 132 N C 1.615 177.121 175.510 -0.006 0.000 1.024 132 N CA 2.033 55.091 53.050 0.014 0.000 0.853 132 N CB -0.199 38.285 38.487 -0.004 0.000 1.008 132 N HN 0.093 nan 8.380 nan 0.000 0.424 133 A N -0.528 122.248 122.820 -0.072 0.000 1.883 133 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 133 A C 1.998 179.522 177.584 -0.100 0.000 1.186 133 A CA 1.502 53.454 52.037 -0.141 0.000 0.624 133 A CB -1.289 17.545 19.000 -0.278 0.000 0.822 133 A HN 0.499 nan 8.150 nan 0.000 0.444 134 Y N -0.091 120.218 120.300 0.015 0.000 2.224 134 Y HA -0.090 4.456 4.550 -0.007 0.000 0.289 134 Y C 2.926 178.835 175.900 0.016 0.000 1.146 134 Y CA 0.672 58.787 58.100 0.025 0.000 1.182 134 Y CB -0.811 37.663 38.460 0.023 0.000 0.983 134 Y HN 0.331 nan 8.280 nan 0.000 0.524 135 A N -0.214 122.702 122.820 0.160 0.000 1.898 135 A HA -0.189 4.127 4.320 -0.006 0.000 0.216 135 A C 2.178 179.794 177.584 0.054 0.000 1.181 135 A CA 1.424 53.516 52.037 0.090 0.000 0.620 135 A CB -0.480 18.558 19.000 0.064 0.000 0.819 135 A HN 0.357 nan 8.150 nan 0.000 0.442 136 Q N -0.249 119.571 119.800 0.033 0.000 2.084 136 Q HA -0.115 4.221 4.340 -0.006 0.000 0.202 136 Q C 2.156 178.154 176.000 -0.004 0.000 0.978 136 Q CA 1.363 57.170 55.803 0.007 0.000 0.844 136 Q CB -0.450 28.282 28.738 -0.009 0.000 0.898 136 Q HN 0.722 nan 8.270 nan 0.000 0.426 137 L N -0.386 120.840 121.223 0.005 0.000 2.109 137 L HA -0.068 4.268 4.340 -0.006 0.000 0.207 137 L C 2.416 179.291 176.870 0.008 0.000 1.086 137 L CA 1.069 55.895 54.840 -0.023 0.000 0.760 137 L CB -0.815 41.251 42.059 0.011 0.000 0.910 137 L HN 0.250 nan 8.230 nan 0.000 0.437 138 G N 0.182 109.015 108.800 0.056 0.000 2.440 138 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.218 138 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.218 138 G C 1.664 176.586 174.900 0.037 0.000 1.154 138 G CA 0.800 45.932 45.100 0.054 0.000 0.767 138 G HN 0.272 nan 8.290 nan 0.000 0.552 139 L N 0.442 121.681 121.223 0.026 0.000 2.046 139 L HA -0.053 4.283 4.340 -0.006 0.000 0.208 139 L C 2.957 179.836 176.870 0.015 0.000 1.077 139 L CA 0.900 55.752 54.840 0.021 0.000 0.747 139 L CB -0.158 41.910 42.059 0.015 0.000 0.896 139 L HN 0.110 nan 8.230 nan 0.000 0.432 140 V N 0.092 120.001 119.914 -0.009 0.000 2.282 140 V HA -0.355 3.761 4.120 -0.006 0.000 0.249 140 V C 2.428 178.526 176.094 0.007 0.000 1.057 140 V CA 2.205 64.488 62.300 -0.029 0.000 1.032 140 V CB -0.561 31.205 31.823 -0.095 0.000 0.645 140 V HN 0.413 nan 8.190 nan 0.000 0.447 141 L N -0.325 120.914 121.223 0.027 0.000 2.017 141 L HA -0.179 4.157 4.340 -0.006 0.000 0.208 141 L C 2.439 179.384 176.870 0.125 0.000 1.073 141 L CA 1.658 56.553 54.840 0.092 0.000 0.745 141 L CB -0.752 41.359 42.059 0.086 0.000 0.894 141 L HN 0.337 nan 8.230 nan 0.000 0.432 142 D N -0.306 120.146 120.400 0.087 0.000 2.117 142 D HA -0.213 4.423 4.640 -0.006 0.000 0.197 142 D C 2.202 178.556 176.300 0.090 0.000 0.987 142 D CA 1.126 55.177 54.000 0.085 0.000 0.829 142 D CB -0.170 40.663 40.800 0.056 0.000 0.961 142 D HN 0.199 nan 8.370 nan 0.000 0.460 143 R N 0.792 121.338 120.500 0.076 0.000 2.096 143 R HA -0.126 4.210 4.340 -0.006 0.000 0.235 143 R C 2.248 178.621 176.300 0.121 0.000 1.127 143 R CA 1.665 57.811 56.100 0.077 0.000 0.968 143 R CB -0.056 30.277 30.300 0.054 0.000 0.861 143 R HN 0.193 nan 8.270 nan 0.000 0.440 144 S N -0.416 115.378 115.700 0.158 0.000 2.383 144 S HA -0.090 4.376 4.470 -0.006 0.000 0.227 144 S C 2.011 176.786 174.600 0.293 0.000 1.026 144 S CA 1.314 59.672 58.200 0.263 0.000 0.981 144 S CB -0.447 62.877 63.200 0.206 0.000 0.818 144 S HN 0.161 nan 8.310 nan 0.000 0.472 145 V N 2.207 122.284 119.914 0.270 0.000 2.332 145 V HA -0.130 3.986 4.120 -0.006 0.000 0.248 145 V C 2.536 178.697 176.094 0.112 0.000 1.055 145 V CA 1.929 64.380 62.300 0.252 0.000 1.038 145 V CB -0.792 31.152 31.823 0.201 0.000 0.651 145 V HN 0.525 nan 8.190 nan 0.000 0.450 146 L N -0.660 120.608 121.223 0.076 0.000 2.313 146 L HA -0.059 4.277 4.340 -0.006 0.000 0.214 146 L C 2.279 179.131 176.870 -0.030 0.000 1.119 146 L CA 1.151 56.003 54.840 0.020 0.000 0.809 146 L CB -0.423 41.650 42.059 0.024 0.000 0.933 146 L HN 0.406 nan 8.230 nan 0.000 0.449 147 E N 0.457 120.639 120.200 -0.029 0.000 2.447 147 E HA 0.130 4.476 4.350 -0.006 0.000 0.195 147 E C 0.878 177.146 176.600 -0.554 0.000 1.028 147 E CA -0.089 56.235 56.400 -0.126 0.000 0.876 147 E CB 0.292 30.049 29.700 0.096 0.000 0.885 147 E HN 0.347 nan 8.360 nan 0.000 0.500 148 A N 3.751 126.145 122.820 -0.711 0.000 2.546 148 A HA 0.081 4.398 4.320 -0.006 0.000 0.243 148 A C -2.139 175.046 177.584 -0.666 0.000 1.063 148 A CA -0.980 50.321 52.037 -1.227 0.000 0.757 148 A CB -0.298 18.399 19.000 -0.505 0.000 0.991 148 A HN -0.059 nan 8.150 nan 0.000 0.503 149 P HA 0.215 nan 4.420 nan 0.000 0.267 149 P C 0.895 178.128 177.300 -0.112 0.000 1.209 149 P CA 1.361 64.304 63.100 -0.262 0.000 0.763 149 P CB 0.761 32.372 31.700 -0.149 0.000 0.816 150 G N 2.248 111.004 108.800 -0.073 0.000 2.179 150 G HA2 -0.013 3.943 3.960 -0.006 0.000 0.260 150 G HA3 -0.013 3.943 3.960 -0.006 0.000 0.260 150 G C 0.518 175.399 174.900 -0.032 0.000 0.977 150 G CA 0.335 45.418 45.100 -0.029 0.000 0.641 150 G HN 1.036 nan 8.290 nan 0.000 0.533 151 G N -2.435 106.332 108.800 -0.055 0.000 2.829 151 G HA2 0.227 4.183 3.960 -0.006 0.000 0.628 151 G HA3 0.227 4.183 3.960 -0.006 0.000 0.628 151 G C -0.369 174.550 174.900 0.032 0.000 1.412 151 G CA 0.029 45.112 45.100 -0.027 0.000 0.864 151 G HN 1.557 nan 8.290 nan 0.000 0.544 152 V N 1.029 120.966 119.914 0.038 0.000 2.409 152 V HA 0.562 4.678 4.120 -0.006 0.000 0.291 152 V C -0.494 175.543 176.094 -0.096 0.000 1.020 152 V CA -0.105 62.227 62.300 0.052 0.000 0.848 152 V CB 1.811 33.714 31.823 0.133 0.000 0.990 152 V HN 0.886 nan 8.190 nan 0.000 0.430 153 D N 3.860 124.177 120.400 -0.138 0.000 2.477 153 D HA 0.320 4.956 4.640 -0.006 0.000 0.239 153 D C 1.138 177.173 176.300 -0.442 0.000 1.102 153 D CA -0.468 53.412 54.000 -0.200 0.000 0.901 153 D CB 0.940 41.694 40.800 -0.077 0.000 1.026 153 D HN 0.390 nan 8.370 nan 0.000 0.515 154 R N 1.504 121.616 120.500 -0.646 0.000 2.237 154 R HA -0.036 4.300 4.340 -0.006 0.000 0.219 154 R C 0.897 176.991 176.300 -0.342 0.000 1.080 154 R CA 0.756 56.293 56.100 -0.939 0.000 0.995 154 R CB 0.409 30.342 30.300 -0.612 0.000 0.875 154 R HN 0.360 nan 8.270 nan 0.000 0.462 155 E N 0.534 120.624 120.200 -0.184 0.000 2.442 155 E HA -0.006 4.341 4.350 -0.006 0.000 0.195 155 E C 0.466 177.067 176.600 0.002 0.000 1.030 155 E CA 0.259 56.624 56.400 -0.058 0.000 0.869 155 E CB 0.273 29.942 29.700 -0.051 0.000 0.857 155 E HN 0.198 nan 8.360 nan 0.000 0.505 156 S N 0.064 115.773 115.700 0.014 0.000 2.564 156 S HA 0.336 4.802 4.470 -0.006 0.000 0.278 156 S C 1.343 176.018 174.600 0.126 0.000 1.333 156 S CA 0.050 58.289 58.200 0.066 0.000 1.048 156 S CB 1.849 65.093 63.200 0.072 0.000 0.900 156 S HN 0.098 nan 8.310 nan 0.000 0.505 157 A N 3.381 126.257 122.820 0.093 0.000 1.940 157 A HA -0.037 4.279 4.320 -0.006 0.000 0.219 157 A C 2.382 180.057 177.584 0.152 0.000 1.176 157 A CA 1.908 54.007 52.037 0.103 0.000 0.631 157 A CB -1.437 17.596 19.000 0.055 0.000 0.814 157 A HN 0.870 nan 8.150 nan 0.000 0.446 158 S N -1.267 114.518 115.700 0.142 0.000 2.368 158 S HA -0.115 4.352 4.470 -0.006 0.000 0.225 158 S C 1.645 176.381 174.600 0.227 0.000 1.030 158 S CA 1.343 59.654 58.200 0.185 0.000 0.999 158 S CB -0.511 62.761 63.200 0.120 0.000 0.844 158 S HN 0.629 nan 8.310 nan 0.000 0.459 159 F N 2.244 122.230 119.950 0.060 0.000 2.095 159 F HA -0.131 4.392 4.527 -0.006 0.000 0.298 159 F C 2.170 177.981 175.800 0.018 0.000 1.104 159 F CA 1.522 59.533 58.000 0.018 0.000 1.232 159 F CB -0.339 38.661 39.000 -0.000 0.000 0.987 159 F HN 0.121 nan 8.300 nan 0.000 0.475 160 M N -1.102 118.650 119.600 0.253 0.000 2.175 160 M HA -0.159 4.317 4.480 -0.006 0.000 0.264 160 M C 2.169 178.507 176.300 0.063 0.000 1.063 160 M CA 1.624 57.010 55.300 0.145 0.000 1.119 160 M CB -0.756 31.946 32.600 0.169 0.000 1.377 160 M HN 0.329 nan 8.290 nan 0.000 0.415 161 F N 1.253 121.193 119.950 -0.017 0.000 2.102 161 F HA -0.068 4.455 4.527 -0.007 0.000 0.298 161 F C 2.165 177.925 175.800 -0.066 0.000 1.105 161 F CA 1.810 59.794 58.000 -0.027 0.000 1.239 161 F CB -0.966 38.030 39.000 -0.007 0.000 0.991 161 F HN 0.070 nan 8.300 nan 0.000 0.474 162 G N -0.080 108.493 108.800 -0.377 0.000 2.440 162 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.218 162 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.218 162 G C 1.526 176.145 174.900 -0.467 0.000 1.154 162 G CA 0.981 45.775 45.100 -0.509 0.000 0.767 162 G HN 0.506 nan 8.290 nan 0.000 0.552 163 E N 0.420 120.356 120.200 -0.441 0.000 2.077 163 E HA -0.055 4.291 4.350 -0.006 0.000 0.193 163 E C 2.538 179.008 176.600 -0.216 0.000 0.989 163 E CA 1.123 57.324 56.400 -0.333 0.000 0.800 163 E CB -0.330 29.213 29.700 -0.262 0.000 0.746 163 E HN 0.567 nan 8.360 nan 0.000 0.452 164 D N 0.787 121.069 120.400 -0.197 0.000 2.144 164 D HA -0.103 4.534 4.640 -0.006 0.000 0.199 164 D C 2.141 178.347 176.300 -0.157 0.000 0.984 164 D CA 1.409 55.329 54.000 -0.134 0.000 0.834 164 D CB -0.741 40.018 40.800 -0.068 0.000 0.955 164 D HN -0.018 nan 8.370 nan 0.000 0.465 165 V N 0.984 120.726 119.914 -0.287 0.000 2.295 165 V HA -0.075 4.042 4.120 -0.006 0.000 0.246 165 V C 3.300 179.426 176.094 0.053 0.000 1.049 165 V CA 1.939 64.144 62.300 -0.157 0.000 1.024 165 V CB -0.841 30.810 31.823 -0.287 0.000 0.648 165 V HN 0.649 nan 8.190 nan 0.000 0.447 166 A N -0.095 122.700 122.820 -0.041 0.000 1.908 166 A HA -0.288 4.028 4.320 -0.006 0.000 0.218 166 A C 1.981 179.614 177.584 0.083 0.000 1.181 166 A CA 2.177 54.227 52.037 0.021 0.000 0.627 166 A CB -0.702 18.227 19.000 -0.118 0.000 0.818 166 A HN 0.557 nan 8.150 nan 0.000 0.445 167 D N -0.312 120.092 120.400 0.006 0.000 2.123 167 D HA -0.108 4.528 4.640 -0.006 0.000 0.196 167 D C 2.081 178.415 176.300 0.057 0.000 0.992 167 D CA 1.452 55.474 54.000 0.038 0.000 0.833 167 D CB -0.474 40.319 40.800 -0.012 0.000 0.954 167 D HN 0.238 nan 8.370 nan 0.000 0.455 168 V N 0.521 120.427 119.914 -0.014 0.000 2.261 168 V HA -0.235 3.881 4.120 -0.006 0.000 0.246 168 V C 2.201 178.190 176.094 -0.176 0.000 1.047 168 V CA 1.358 63.580 62.300 -0.130 0.000 1.015 168 V CB -0.623 31.062 31.823 -0.229 0.000 0.642 168 V HN 0.064 nan 8.190 nan 0.000 0.446 169 F N -0.804 119.122 119.950 -0.040 0.000 2.171 169 F HA -0.139 4.384 4.527 -0.007 0.000 0.300 169 F C 2.139 177.913 175.800 -0.043 0.000 1.090 169 F CA 1.878 59.838 58.000 -0.067 0.000 1.293 169 F CB -0.674 38.290 39.000 -0.061 0.000 1.013 169 F HN 0.125 nan 8.300 nan 0.000 0.486 170 F N 0.587 120.577 119.950 0.066 0.000 2.113 170 F HA -0.123 4.400 4.527 -0.007 0.000 0.297 170 F C 2.343 178.126 175.800 -0.028 0.000 1.103 170 F CA 1.266 59.272 58.000 0.010 0.000 1.248 170 F CB -0.721 38.274 39.000 -0.009 0.000 0.999 170 F HN -0.091 nan 8.300 nan 0.000 0.475 171 A N 0.087 122.912 122.820 0.009 0.000 1.902 171 A HA -0.165 4.152 4.320 -0.006 0.000 0.217 171 A C 2.093 179.561 177.584 -0.193 0.000 1.181 171 A CA 1.782 53.756 52.037 -0.105 0.000 0.623 171 A CB -1.191 17.786 19.000 -0.038 0.000 0.818 171 A HN 0.490 nan 8.150 nan 0.000 0.443 172 L N -0.959 120.137 121.223 -0.211 0.000 2.044 172 L HA 0.043 4.379 4.340 -0.006 0.000 0.205 172 L C 1.972 178.709 176.870 -0.222 0.000 1.075 172 L CA 1.806 56.482 54.840 -0.275 0.000 0.747 172 L CB -0.179 41.633 42.059 -0.412 0.000 0.903 172 L HN 0.367 nan 8.230 nan 0.000 0.435 173 L N -1.472 119.631 121.223 -0.200 0.000 2.672 173 L HA 0.143 4.480 4.340 -0.006 0.000 0.236 173 L C 0.833 177.650 176.870 -0.089 0.000 1.092 173 L CA -0.182 54.571 54.840 -0.145 0.000 0.887 173 L CB -0.242 41.651 42.059 -0.278 0.000 1.168 173 L HN 0.255 nan 8.230 nan 0.000 0.502 174 N N 1.382 119.913 118.700 -0.281 0.000 2.412 174 N HA -0.096 4.640 4.740 -0.006 0.000 0.254 174 N C -0.792 174.604 175.510 -0.190 0.000 1.232 174 N CA 0.469 53.302 53.050 -0.360 0.000 0.880 174 N CB 0.614 38.503 38.487 -0.996 0.000 1.076 174 N HN -0.015 nan 8.380 nan 0.000 0.458 175 D N 4.253 124.606 120.400 -0.079 0.000 2.441 175 D HA 0.268 4.904 4.640 -0.006 0.000 0.287 175 D C -1.666 174.623 176.300 -0.018 0.000 1.198 175 D CA -1.807 52.186 54.000 -0.012 0.000 0.894 175 D CB 1.001 41.863 40.800 0.105 0.000 1.070 175 D HN 0.394 nan 8.370 nan 0.000 0.499 176 P HA -0.068 nan 4.420 nan 0.000 0.218 176 P C 0.777 178.076 177.300 -0.002 0.000 1.149 176 P CA 0.549 63.635 63.100 -0.023 0.000 0.817 176 P CB 0.493 32.185 31.700 -0.013 0.000 0.785 177 R N -0.536 119.969 120.500 0.009 0.000 2.552 177 R HA 0.272 4.608 4.340 -0.006 0.000 0.314 177 R C 1.987 178.313 176.300 0.044 0.000 1.041 177 R CA 0.212 56.328 56.100 0.025 0.000 1.076 177 R CB -0.979 29.340 30.300 0.031 0.000 1.290 177 R HN 0.185 nan 8.270 nan 0.000 0.563 178 G N 0.799 109.629 108.800 0.050 0.000 2.450 178 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.220 178 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.220 178 G C 1.175 176.114 174.900 0.065 0.000 1.130 178 G CA 0.834 46.015 45.100 0.135 0.000 0.760 178 G HN 0.369 nan 8.290 nan 0.000 0.557 179 A N 0.052 122.825 122.820 -0.078 0.000 2.251 179 A HA 0.499 4.815 4.320 -0.006 0.000 0.209 179 A C 1.476 179.006 177.584 -0.091 0.000 1.187 179 A CA 0.651 52.573 52.037 -0.192 0.000 0.823 179 A CB -0.253 18.588 19.000 -0.264 0.000 0.846 179 A HN 0.362 nan 8.150 nan 0.000 0.486 180 S N 0.330 116.044 115.700 0.023 0.000 2.558 180 S HA 0.004 4.470 4.470 -0.006 0.000 0.291 180 S C 1.035 175.687 174.600 0.086 0.000 1.306 180 S CA 0.669 58.928 58.200 0.097 0.000 1.056 180 S CB 0.294 63.586 63.200 0.154 0.000 0.836 180 S HN 0.674 nan 8.310 nan 0.000 0.504 181 Q N 1.884 121.752 119.800 0.114 0.000 2.194 181 Q HA 0.313 4.649 4.340 -0.006 0.000 0.214 181 Q C -0.405 175.749 176.000 0.256 0.000 0.838 181 Q CA -0.329 55.508 55.803 0.057 0.000 0.972 181 Q CB -0.026 28.776 28.738 0.106 0.000 1.131 181 Q HN 0.725 nan 8.270 nan 0.000 0.498 182 E N 1.120 121.503 120.200 0.306 0.000 2.585 182 E HA 0.158 4.504 4.350 -0.006 0.000 0.252 182 E C 0.636 177.404 176.600 0.280 0.000 0.981 182 E CA 1.156 57.706 56.400 0.248 0.000 0.943 182 E CB 0.247 30.052 29.700 0.174 0.000 0.923 182 E HN 0.553 nan 8.360 nan 0.000 0.486 183 G N 2.928 111.829 108.800 0.167 0.000 2.195 183 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.246 183 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.246 183 G C -0.272 174.663 174.900 0.058 0.000 0.984 183 G CA 0.110 45.292 45.100 0.137 0.000 0.633 183 G HN 0.580 nan 8.290 nan 0.000 0.525 184 Y N 3.374 123.631 120.300 -0.071 0.000 2.316 184 Y HA 0.660 5.206 4.550 -0.006 0.000 0.331 184 Y C 0.258 175.753 175.900 -0.674 0.000 1.083 184 Y CA -0.536 57.430 58.100 -0.224 0.000 1.206 184 Y CB 0.642 38.870 38.460 -0.386 0.000 1.195 184 Y HN 0.292 nan 8.280 nan 0.000 0.497 185 H N 5.814 124.175 119.070 -1.183 0.000 2.865 185 H HA 0.289 4.841 4.556 -0.006 0.000 0.362 185 H C -2.577 172.119 175.328 -1.054 0.000 1.114 185 H CA -1.977 53.521 56.048 -0.916 0.000 1.208 185 H CB 1.773 31.332 29.762 -0.338 0.000 1.727 185 H HN 0.543 nan 8.280 nan 0.000 0.534 186 P HA 0.050 nan 4.420 nan 0.000 0.270 186 P C -0.226 177.055 177.300 -0.032 0.000 1.223 186 P CA -0.048 63.004 63.100 -0.081 0.000 0.785 186 P CB 0.586 32.311 31.700 0.042 0.000 0.923 187 T N 2.597 117.183 114.554 0.053 0.000 3.155 187 T HA 0.357 4.703 4.350 -0.006 0.000 0.384 187 T C -2.398 172.325 174.700 0.040 0.000 1.351 187 T CA -1.391 60.730 62.100 0.036 0.000 1.198 187 T CB 0.172 69.069 68.868 0.049 0.000 1.106 187 T HN 0.251 nan 8.240 nan 0.000 0.564 188 P HA 0.529 nan 4.420 nan 0.000 0.270 188 P C 0.459 177.749 177.300 -0.016 0.000 1.223 188 P CA 0.399 63.510 63.100 0.017 0.000 0.785 188 P CB 0.636 32.348 31.700 0.020 0.000 0.923 189 G N -0.159 108.610 108.800 -0.051 0.000 2.356 189 G HA2 0.147 4.104 3.960 -0.006 0.000 0.300 189 G HA3 0.147 4.104 3.960 -0.006 0.000 0.300 189 G C -1.442 173.271 174.900 -0.311 0.000 1.331 189 G CA -1.050 43.977 45.100 -0.121 0.000 0.905 189 G HN 0.574 nan 8.290 nan 0.000 0.587 190 R N -0.306 119.938 120.500 -0.427 0.000 2.570 190 R HA 0.362 4.698 4.340 -0.006 0.000 0.277 190 R C 0.352 175.865 176.300 -1.311 0.000 1.039 190 R CA 0.754 56.279 56.100 -0.958 0.000 1.065 190 R CB -0.209 29.582 30.300 -0.849 0.000 0.964 190 R HN 1.074 nan 8.270 nan 0.000 0.428 191 Y N -0.175 118.700 120.300 -2.375 0.000 4.929 191 Y HA -0.281 4.266 4.550 -0.006 0.000 0.253 191 Y C -0.346 174.718 175.900 -1.392 0.000 0.946 191 Y CA 0.702 57.373 58.100 -2.383 0.000 1.905 191 Y CB -1.361 36.391 38.460 -1.181 0.000 1.400 191 Y HN 0.509 nan 8.280 nan 0.000 0.531 192 K N 1.461 121.420 120.400 -0.735 0.000 2.234 192 K HA 0.352 4.668 4.320 -0.006 0.000 0.277 192 K C -0.094 176.613 176.600 0.177 0.000 1.038 192 K CA -0.843 55.373 56.287 -0.118 0.000 0.888 192 K CB 0.542 33.010 32.500 -0.053 0.000 1.091 192 K HN 0.105 nan 8.250 nan 0.000 0.467 193 F N 2.651 122.701 119.950 0.167 0.000 2.629 193 F HA 0.007 4.530 4.527 -0.006 0.000 0.377 193 F C 0.283 176.231 175.800 0.245 0.000 1.101 193 F CA 0.870 59.011 58.000 0.236 0.000 1.301 193 F CB 0.436 39.541 39.000 0.174 0.000 1.062 193 F HN 0.587 nan 8.300 nan 0.000 0.583 194 D N 2.873 122.818 120.400 -0.757 0.000 2.692 194 D HA 0.162 4.798 4.640 -0.006 0.000 0.290 194 D C -1.763 174.192 176.300 -0.575 0.000 1.281 194 D CA -0.586 53.100 54.000 -0.523 0.000 0.804 194 D CB 1.279 42.013 40.800 -0.110 0.000 1.331 194 D HN 0.423 nan 8.370 nan 0.000 0.432 195 D N 0.974 121.277 120.400 -0.161 0.000 2.648 195 D HA 0.060 4.697 4.640 -0.006 0.000 0.229 195 D C 0.065 176.328 176.300 -0.062 0.000 1.119 195 D CA 0.659 54.634 54.000 -0.041 0.000 0.850 195 D CB 0.280 41.105 40.800 0.040 0.000 1.169 195 D HN 0.375 nan 8.370 nan 0.000 0.489 196 E N 3.151 123.344 120.200 -0.013 0.000 2.344 196 E HA 0.117 4.463 4.350 -0.006 0.000 0.270 196 E C -1.954 174.657 176.600 0.018 0.000 1.021 196 E CA -1.216 55.192 56.400 0.013 0.000 0.887 196 E CB 0.912 30.651 29.700 0.064 0.000 0.997 196 E HN 0.095 nan 8.360 nan 0.000 0.429 197 P HA -0.184 nan 4.420 nan 0.000 0.222 197 P C 0.850 178.123 177.300 -0.044 0.000 1.147 197 P CA 1.324 64.411 63.100 -0.023 0.000 0.790 197 P CB -0.029 31.651 31.700 -0.033 0.000 0.780 198 T N -5.242 109.286 114.554 -0.043 0.000 3.081 198 T HA -0.005 4.341 4.350 -0.006 0.000 0.255 198 T C 0.419 174.861 174.700 -0.431 0.000 1.113 198 T CA 0.531 62.532 62.100 -0.166 0.000 1.082 198 T CB -0.764 68.043 68.868 -0.102 0.000 0.939 198 T HN 0.197 nan 8.240 nan 0.000 0.506 199 H N 0.914 119.983 119.070 -0.001 0.000 2.695 199 H HA 0.302 4.854 4.556 -0.006 0.000 0.222 199 H C -2.133 173.187 175.328 -0.014 0.000 1.412 199 H CA -1.354 54.692 56.048 -0.003 0.000 1.347 199 H CB 1.256 31.023 29.762 0.009 0.000 1.858 199 H HN 0.121 nan 8.280 nan 0.000 0.519 200 P HA -0.017 nan 4.420 nan 0.000 0.231 200 P C 0.066 177.368 177.300 0.003 0.000 1.168 200 P CA 0.563 63.673 63.100 0.017 0.000 0.779 200 P CB 1.346 33.048 31.700 0.003 0.000 0.844 201 V N -0.313 119.608 119.914 0.011 0.000 3.098 201 V HA 0.422 4.538 4.120 -0.006 0.000 0.294 201 V C -1.511 174.604 176.094 0.035 0.000 1.351 201 V CA -0.987 61.314 62.300 0.001 0.000 0.999 201 V CB 2.500 34.333 31.823 0.016 0.000 1.104 201 V HN -0.101 nan 8.190 nan 0.000 0.438 202 V N 3.692 123.638 119.914 0.053 0.000 2.914 202 V HA 0.732 4.848 4.120 -0.006 0.000 0.314 202 V C -0.867 175.296 176.094 0.114 0.000 1.084 202 V CA -0.946 61.407 62.300 0.088 0.000 0.963 202 V CB 1.988 33.873 31.823 0.104 0.000 1.025 202 V HN 0.779 nan 8.190 nan 0.000 0.432 203 L N 4.582 125.856 121.223 0.085 0.000 2.272 203 L HA 0.677 5.013 4.340 -0.006 0.000 0.289 203 L C -0.192 176.716 176.870 0.063 0.000 1.032 203 L CA -0.476 54.409 54.840 0.075 0.000 0.810 203 L CB 1.341 43.429 42.059 0.048 0.000 1.205 203 L HN 0.793 nan 8.230 nan 0.000 0.422 204 I N 0.828 121.432 120.570 0.056 0.000 2.740 204 I HA 0.658 4.824 4.170 -0.006 0.000 0.303 204 I C -2.606 173.505 176.117 -0.011 0.000 1.044 204 I CA -2.926 58.379 61.300 0.007 0.000 1.064 204 I CB 2.007 39.980 38.000 -0.046 0.000 1.249 204 I HN 0.249 nan 8.210 nan 0.000 0.433 205 P HA 0.050 nan 4.420 nan 0.000 0.265 205 P C 0.963 178.244 177.300 -0.031 0.000 1.193 205 P CA -0.230 62.856 63.100 -0.022 0.000 0.765 205 P CB 0.954 32.638 31.700 -0.026 0.000 0.823 206 V N 1.272 121.176 119.914 -0.016 0.000 2.392 206 V HA -0.165 3.951 4.120 -0.006 0.000 0.249 206 V C 0.959 177.041 176.094 -0.021 0.000 1.059 206 V CA 1.998 64.289 62.300 -0.015 0.000 1.051 206 V CB -0.761 31.061 31.823 -0.002 0.000 0.658 206 V HN 0.605 nan 8.190 nan 0.000 0.455 207 D N -0.455 119.935 120.400 -0.017 0.000 2.481 207 D HA 0.242 4.878 4.640 -0.006 0.000 0.246 207 D C -1.801 174.487 176.300 -0.020 0.000 1.109 207 D CA -2.453 51.538 54.000 -0.015 0.000 0.845 207 D CB 2.189 42.985 40.800 -0.006 0.000 1.160 207 D HN 0.043 nan 8.370 nan 0.000 0.534 208 P HA -0.054 nan 4.420 nan 0.000 0.226 208 P C 0.461 177.748 177.300 -0.021 0.000 1.153 208 P CA 0.502 63.582 63.100 -0.033 0.000 0.777 208 P CB 0.488 32.162 31.700 -0.044 0.000 0.794 209 N N -0.307 118.388 118.700 -0.009 0.000 2.398 209 N HA -0.022 4.714 4.740 -0.006 0.000 0.188 209 N C 0.335 175.843 175.510 -0.003 0.000 1.122 209 N CA 0.420 53.469 53.050 -0.001 0.000 0.866 209 N CB -0.307 38.186 38.487 0.010 0.000 0.970 209 N HN 0.107 nan 8.380 nan 0.000 0.462 210 N N 1.012 119.708 118.700 -0.007 0.000 2.844 210 N HA 0.198 4.934 4.740 -0.006 0.000 0.268 210 N C -1.967 173.537 175.510 -0.009 0.000 1.574 210 N CA -1.881 51.165 53.050 -0.006 0.000 0.838 210 N CB 1.029 39.514 38.487 -0.004 0.000 1.177 210 N HN -0.064 nan 8.380 nan 0.000 0.495 211 P HA -0.027 nan 4.420 nan 0.000 0.221 211 P C 0.099 177.394 177.300 -0.009 0.000 1.150 211 P CA 1.068 64.160 63.100 -0.013 0.000 0.800 211 P CB 0.401 32.092 31.700 -0.015 0.000 0.787 212 N N -0.522 118.173 118.700 -0.008 0.000 2.398 212 N HA 0.082 4.818 4.740 -0.006 0.000 0.188 212 N C 1.329 176.836 175.510 -0.004 0.000 1.122 212 N CA -0.088 52.958 53.050 -0.007 0.000 0.866 212 N CB 0.046 38.528 38.487 -0.008 0.000 0.970 212 N HN 0.140 nan 8.380 nan 0.000 0.462 213 G N 1.366 110.164 108.800 -0.004 0.000 2.509 213 G HA2 0.269 4.225 3.960 -0.006 0.000 0.269 213 G HA3 0.269 4.225 3.960 -0.006 0.000 0.269 213 G C -2.391 172.509 174.900 0.001 0.000 1.416 213 G CA -0.812 44.287 45.100 -0.001 0.000 1.052 213 G HN -0.087 nan 8.290 nan 0.000 0.542 214 P HA 0.177 nan 4.420 nan 0.000 0.266 214 P C -0.465 176.838 177.300 0.006 0.000 1.195 214 P CA 0.232 63.335 63.100 0.006 0.000 0.768 214 P CB 0.578 32.282 31.700 0.007 0.000 0.838 215 K N 2.802 123.209 120.400 0.011 0.000 2.238 215 K HA 0.723 5.039 4.320 -0.006 0.000 0.239 215 K C 0.068 176.683 176.600 0.025 0.000 0.987 215 K CA -0.662 55.634 56.287 0.016 0.000 0.857 215 K CB 1.629 34.141 32.500 0.020 0.000 1.154 215 K HN 0.590 nan 8.250 nan 0.000 0.439 216 M N -0.469 119.152 119.600 0.035 0.000 2.484 216 M HA 0.510 4.986 4.480 -0.006 0.000 0.289 216 M C -2.837 173.516 176.300 0.088 0.000 1.206 216 M CA -2.015 53.317 55.300 0.054 0.000 0.892 216 M CB 2.656 35.285 32.600 0.049 0.000 1.712 216 M HN 0.093 nan 8.290 nan 0.000 0.462 217 P HA 0.333 nan 4.420 nan 0.000 0.274 217 P C -1.625 175.811 177.300 0.227 0.000 1.231 217 P CA 0.180 63.358 63.100 0.130 0.000 0.790 217 P CB 0.675 32.431 31.700 0.094 0.000 0.951 218 F N 2.099 122.063 119.950 0.022 0.000 2.588 218 F HA 0.446 4.969 4.527 -0.007 0.000 0.314 218 F C -0.803 174.992 175.800 -0.009 0.000 1.134 218 F CA -0.992 57.018 58.000 0.017 0.000 0.961 218 F CB 2.028 41.035 39.000 0.012 0.000 1.239 218 F HN 0.140 nan 8.300 nan 0.000 0.448 219 R N 4.453 124.558 120.500 -0.659 0.000 2.288 219 R HA 0.306 4.642 4.340 -0.006 0.000 0.326 219 R C -0.746 174.738 176.300 -1.359 0.000 0.959 219 R CA -0.665 54.990 56.100 -0.742 0.000 0.834 219 R CB 1.644 31.738 30.300 -0.344 0.000 1.157 219 R HN 0.674 nan 8.270 nan 0.000 0.470 220 Q N 2.921 122.017 119.800 -1.175 0.000 2.261 220 Q HA 0.214 4.551 4.340 -0.006 0.000 0.252 220 Q C -1.323 174.297 176.000 -0.633 0.000 0.915 220 Q CA -0.340 54.963 55.803 -0.833 0.000 0.915 220 Q CB 0.809 29.409 28.738 -0.231 0.000 1.204 220 Q HN 0.501 nan 8.270 nan 0.000 0.421 221 Y N 1.781 122.185 120.300 0.173 0.000 2.329 221 Y HA 0.188 4.734 4.550 -0.007 0.000 0.328 221 Y C -0.738 175.328 175.900 0.277 0.000 0.992 221 Y CA -0.971 57.332 58.100 0.338 0.000 1.151 221 Y CB 1.157 39.749 38.460 0.221 0.000 1.150 221 Y HN 0.672 nan 8.280 nan 0.000 0.450 222 H N 3.267 122.702 119.070 0.608 0.000 2.934 222 H HA 0.526 5.078 4.556 -0.006 0.000 0.273 222 H C 0.491 176.087 175.328 0.446 0.000 1.121 222 H CA 0.221 56.573 56.048 0.506 0.000 1.451 222 H CB 0.239 30.405 29.762 0.672 0.000 1.469 222 H HN 0.879 nan 8.280 nan 0.000 0.476 223 A N 5.649 128.253 122.820 -0.360 0.000 2.667 223 A HA -0.144 4.172 4.320 -0.006 0.000 0.298 223 A C -1.513 175.729 177.584 -0.571 0.000 1.483 223 A CA 0.375 52.151 52.037 -0.435 0.000 0.738 223 A CB -1.527 17.093 19.000 -0.634 0.000 1.067 223 A HN 0.744 nan 8.150 nan 0.000 0.451 224 P HA -0.005 nan 4.420 nan 0.000 0.226 224 P C 0.724 177.259 177.300 -1.274 0.000 1.153 224 P CA 1.089 62.736 63.100 -2.423 0.000 0.777 224 P CB -0.147 29.895 31.700 -2.762 0.000 0.794 225 F N -3.576 116.163 119.950 -0.352 0.000 2.724 225 F HA 0.207 4.730 4.527 -0.007 0.000 0.306 225 F C 2.279 178.057 175.800 -0.037 0.000 1.100 225 F CA -0.926 56.989 58.000 -0.141 0.000 1.255 225 F CB -1.297 37.643 39.000 -0.100 0.000 1.072 225 F HN -0.214 nan 8.300 nan 0.000 0.589 226 Y N 1.738 122.021 120.300 -0.029 0.000 2.097 226 Y HA -0.135 4.412 4.550 -0.006 0.000 0.282 226 Y C 2.452 178.338 175.900 -0.024 0.000 1.152 226 Y CA 1.867 59.944 58.100 -0.039 0.000 1.136 226 Y CB -0.809 37.577 38.460 -0.122 0.000 0.975 226 Y HN 0.067 nan 8.280 nan 0.000 0.498 227 G N 0.128 108.924 108.800 -0.007 0.000 2.442 227 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.219 227 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.219 227 G C 1.574 176.352 174.900 -0.205 0.000 1.141 227 G CA 1.207 46.212 45.100 -0.159 0.000 0.763 227 G HN 0.590 nan 8.290 nan 0.000 0.554 228 K N 0.014 120.376 120.400 -0.064 0.000 2.361 228 K HA 0.089 4.405 4.320 -0.006 0.000 0.196 228 K C 2.003 178.565 176.600 -0.064 0.000 1.039 228 K CA 1.606 57.869 56.287 -0.041 0.000 1.001 228 K CB -0.036 32.490 32.500 0.044 0.000 0.795 228 K HN 0.319 nan 8.250 nan 0.000 0.495 229 T N -3.301 111.201 114.554 -0.086 0.000 2.978 229 T HA 0.056 4.402 4.350 -0.006 0.000 0.248 229 T C 0.964 175.594 174.700 -0.117 0.000 1.018 229 T CA -0.012 62.045 62.100 -0.071 0.000 1.026 229 T CB 0.015 68.871 68.868 -0.020 0.000 1.032 229 T HN 0.075 nan 8.240 nan 0.000 0.485 230 T N 2.172 116.582 114.554 -0.239 0.000 2.898 230 T HA 0.263 4.609 4.350 -0.006 0.000 0.301 230 T C -0.206 174.393 174.700 -0.168 0.000 1.049 230 T CA -0.403 61.547 62.100 -0.250 0.000 1.095 230 T CB 0.276 68.793 68.868 -0.586 0.000 0.976 230 T HN 0.255 nan 8.240 nan 0.000 0.539 231 K N 3.507 123.877 120.400 -0.051 0.000 2.416 231 K HA 0.182 4.498 4.320 -0.006 0.000 0.283 231 K C 0.256 176.922 176.600 0.110 0.000 1.037 231 K CA -0.243 56.066 56.287 0.037 0.000 0.995 231 K CB 0.525 33.068 32.500 0.072 0.000 0.938 231 K HN 0.419 nan 8.250 nan 0.000 0.475 232 R N 1.574 122.144 120.500 0.116 0.000 2.637 232 R HA 0.109 4.445 4.340 -0.006 0.000 0.269 232 R C 0.733 177.315 176.300 0.471 0.000 1.089 232 R CA -0.013 56.214 56.100 0.212 0.000 1.177 232 R CB 0.098 30.512 30.300 0.191 0.000 1.091 232 R HN 0.492 nan 8.270 nan 0.000 0.540 233 F N -0.373 119.667 119.950 0.150 0.000 2.208 233 F HA 0.277 4.801 4.527 -0.006 0.000 0.282 233 F C 1.610 177.620 175.800 0.349 0.000 1.071 233 F CA 1.216 59.349 58.000 0.223 0.000 1.228 233 F CB -0.322 38.749 39.000 0.118 0.000 1.088 233 F HN 0.592 nan 8.300 nan 0.000 0.512 234 A N -0.934 122.176 122.820 0.484 0.000 2.653 234 A HA 0.249 4.565 4.320 -0.006 0.000 0.248 234 A C 0.518 178.269 177.584 0.279 0.000 1.211 234 A CA 0.240 52.520 52.037 0.404 0.000 0.991 234 A CB -1.081 18.169 19.000 0.417 0.000 1.252 234 A HN 0.205 nan 8.150 nan 0.000 0.593 235 T N -1.375 113.351 114.554 0.287 0.000 2.856 235 T HA 0.324 4.670 4.350 -0.006 0.000 0.306 235 T C 0.312 175.146 174.700 0.223 0.000 1.062 235 T CA 0.045 62.304 62.100 0.264 0.000 1.083 235 T CB 0.869 69.948 68.868 0.352 0.000 0.984 235 T HN 0.165 nan 8.240 nan 0.000 0.542 236 Q N 0.186 120.094 119.800 0.179 0.000 2.139 236 Q HA 0.271 4.607 4.340 -0.006 0.000 0.219 236 Q C 0.153 176.192 176.000 0.065 0.000 0.805 236 Q CA -0.185 55.684 55.803 0.110 0.000 1.024 236 Q CB 0.732 29.520 28.738 0.083 0.000 1.163 236 Q HN 0.939 nan 8.270 nan 0.000 0.485 237 S N -1.045 114.681 115.700 0.043 0.000 2.611 237 S HA 0.496 4.962 4.470 -0.006 0.000 0.268 237 S C -0.881 173.643 174.600 -0.128 0.000 1.156 237 S CA -0.918 57.242 58.200 -0.067 0.000 0.817 237 S CB 2.081 65.165 63.200 -0.193 0.000 1.122 237 S HN -0.106 nan 8.310 nan 0.000 0.466 238 E N 1.535 121.667 120.200 -0.114 0.000 2.283 238 E HA 0.366 4.712 4.350 -0.006 0.000 0.278 238 E C -0.569 175.625 176.600 -0.676 0.000 1.027 238 E CA -0.188 56.093 56.400 -0.199 0.000 0.843 238 E CB 0.486 30.165 29.700 -0.036 0.000 1.062 238 E HN 0.611 nan 8.360 nan 0.000 0.401 239 H N 2.204 120.725 119.070 -0.916 0.000 2.492 239 H HA 0.440 4.992 4.556 -0.007 0.000 0.345 239 H C -0.560 174.367 175.328 -0.669 0.000 1.136 239 H CA -0.369 55.263 56.048 -0.693 0.000 1.202 239 H CB 0.939 30.193 29.762 -0.846 0.000 1.524 239 H HN 0.306 nan 8.280 nan 0.000 0.506 240 F N 1.341 121.375 119.950 0.141 0.000 2.588 240 F HA 0.374 4.897 4.527 -0.007 0.000 0.310 240 F C -0.343 175.544 175.800 0.146 0.000 1.082 240 F CA -0.744 57.310 58.000 0.091 0.000 0.929 240 F CB 1.873 40.813 39.000 -0.099 0.000 1.254 240 F HN 0.137 nan 8.300 nan 0.000 0.455 241 L N 1.922 123.331 121.223 0.310 0.000 2.334 241 L HA 0.783 5.119 4.340 -0.006 0.000 0.270 241 L C 0.173 177.190 176.870 0.245 0.000 1.018 241 L CA -1.285 53.721 54.840 0.277 0.000 0.811 241 L CB 1.745 43.904 42.059 0.168 0.000 1.271 241 L HN 0.803 nan 8.230 nan 0.000 0.443 242 A N 0.888 123.854 122.820 0.243 0.000 2.520 242 A HA 0.064 4.380 4.320 -0.006 0.000 0.235 242 A C -0.357 177.192 177.584 -0.059 0.000 1.065 242 A CA -0.374 51.738 52.037 0.126 0.000 0.764 242 A CB -0.147 18.923 19.000 0.117 0.000 1.002 242 A HN 0.693 nan 8.150 nan 0.000 0.502 243 D N 2.792 123.100 120.400 -0.153 0.000 2.525 243 D HA 0.196 4.832 4.640 -0.006 0.000 0.235 243 D C -2.052 173.766 176.300 -0.804 0.000 1.137 243 D CA -0.210 53.521 54.000 -0.448 0.000 0.868 243 D CB 0.220 40.885 40.800 -0.226 0.000 1.180 243 D HN 0.331 nan 8.370 nan 0.000 0.465 244 P HA 0.197 nan 4.420 nan 0.000 0.274 244 P C -2.657 173.890 177.300 -1.256 0.000 1.231 244 P CA -1.558 60.503 63.100 -1.731 0.000 0.790 244 P CB -0.122 30.074 31.700 -2.506 0.000 0.951 245 P HA 0.002 nan 4.420 nan 0.000 0.261 245 P C 1.107 177.969 177.300 -0.730 0.000 1.173 245 P CA 1.683 64.283 63.100 -0.833 0.000 0.760 245 P CB -0.336 30.891 31.700 -0.789 0.000 0.783 246 G N 2.195 110.600 108.800 -0.659 0.000 2.254 246 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.225 246 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.225 246 G C -0.220 174.098 174.900 -0.970 0.000 1.003 246 G CA -0.452 44.033 45.100 -1.024 0.000 0.622 246 G HN 0.470 nan 8.290 nan 0.000 0.507 247 L N 0.661 121.493 121.223 -0.652 0.000 2.329 247 L HA 0.693 5.029 4.340 -0.006 0.000 0.279 247 L C 1.506 178.217 176.870 -0.264 0.000 1.014 247 L CA -0.809 53.789 54.840 -0.404 0.000 0.814 247 L CB 1.578 43.471 42.059 -0.276 0.000 1.257 247 L HN 0.464 nan 8.230 nan 0.000 0.424 248 R N 0.621 121.028 120.500 -0.155 0.000 3.934 248 R HA -0.297 4.039 4.340 -0.006 0.000 0.384 248 R C 1.489 177.728 176.300 -0.102 0.000 0.241 248 R CA 1.582 57.631 56.100 -0.085 0.000 1.241 248 R CB -1.525 28.765 30.300 -0.018 0.000 0.999 248 R HN 0.831 nan 8.270 nan 0.000 0.562 249 S N 0.894 116.543 115.700 -0.085 0.000 2.507 249 S HA -0.008 4.459 4.470 -0.006 0.000 0.235 249 S C 0.935 175.467 174.600 -0.113 0.000 0.988 249 S CA 1.356 59.510 58.200 -0.078 0.000 0.944 249 S CB -0.032 63.140 63.200 -0.046 0.000 0.762 249 S HN 0.438 nan 8.310 nan 0.000 0.526 250 N N 0.804 119.398 118.700 -0.177 0.000 2.282 250 N HA 0.437 5.173 4.740 -0.006 0.000 0.240 250 N C 1.119 176.468 175.510 -0.268 0.000 1.182 250 N CA 0.585 53.501 53.050 -0.223 0.000 0.874 250 N CB 0.644 38.955 38.487 -0.292 0.000 1.126 250 N HN 0.481 nan 8.380 nan 0.000 0.516 251 A N 1.006 123.685 122.820 -0.236 0.000 2.076 251 A HA -0.174 4.142 4.320 -0.006 0.000 0.220 251 A C 1.557 179.036 177.584 -0.176 0.000 1.160 251 A CA 1.562 53.453 52.037 -0.244 0.000 0.653 251 A CB -0.171 18.724 19.000 -0.176 0.000 0.801 251 A HN 0.294 nan 8.150 nan 0.000 0.455 252 D N -0.207 120.113 120.400 -0.133 0.000 2.340 252 D HA -0.020 4.616 4.640 -0.006 0.000 0.220 252 D C 0.287 176.539 176.300 -0.080 0.000 1.039 252 D CA 0.143 54.090 54.000 -0.088 0.000 0.866 252 D CB -0.534 40.228 40.800 -0.064 0.000 0.913 252 D HN 0.518 nan 8.370 nan 0.000 0.523 253 E N 0.931 121.062 120.200 -0.115 0.000 2.515 253 E HA 0.035 4.381 4.350 -0.006 0.000 0.315 253 E C 0.952 177.533 176.600 -0.032 0.000 1.523 253 E CA -0.082 56.265 56.400 -0.089 0.000 1.704 253 E CB 0.122 29.734 29.700 -0.147 0.000 1.395 253 E HN 0.391 nan 8.360 nan 0.000 0.490 254 T N -2.253 112.298 114.554 -0.005 0.000 2.777 254 T HA -0.142 4.204 4.350 -0.006 0.000 0.266 254 T C 2.046 176.796 174.700 0.083 0.000 1.040 254 T CA 0.853 62.982 62.100 0.049 0.000 1.141 254 T CB 0.022 68.904 68.868 0.023 0.000 0.868 254 T HN 0.241 nan 8.240 nan 0.000 0.444 255 A N 1.929 124.780 122.820 0.053 0.000 1.902 255 A HA -0.066 4.250 4.320 -0.006 0.000 0.217 255 A C 2.322 179.958 177.584 0.086 0.000 1.181 255 A CA 2.003 54.075 52.037 0.058 0.000 0.623 255 A CB -0.881 18.135 19.000 0.027 0.000 0.818 255 A HN 0.590 nan 8.150 nan 0.000 0.443 256 E N -0.989 119.263 120.200 0.088 0.000 2.051 256 E HA -0.230 4.116 4.350 -0.006 0.000 0.192 256 E C 1.817 178.524 176.600 0.177 0.000 0.991 256 E CA 1.833 58.313 56.400 0.134 0.000 0.799 256 E CB -0.626 29.123 29.700 0.083 0.000 0.748 256 E HN 0.632 nan 8.360 nan 0.000 0.449 257 Y N 1.201 121.526 120.300 0.042 0.000 2.145 257 Y HA -0.200 4.346 4.550 -0.007 0.000 0.286 257 Y C 1.743 177.722 175.900 0.132 0.000 1.145 257 Y CA 2.357 60.509 58.100 0.086 0.000 1.148 257 Y CB -0.321 38.153 38.460 0.024 0.000 0.981 257 Y HN 0.105 nan 8.280 nan 0.000 0.507 258 D N -0.204 120.266 120.400 0.118 0.000 2.144 258 D HA -0.177 4.460 4.640 -0.006 0.000 0.199 258 D C 1.710 178.051 176.300 0.070 0.000 0.984 258 D CA 1.750 55.784 54.000 0.055 0.000 0.834 258 D CB -0.479 40.367 40.800 0.077 0.000 0.955 258 D HN 0.463 nan 8.370 nan 0.000 0.465 259 D N -0.172 120.283 120.400 0.093 0.000 2.183 259 D HA -0.003 4.634 4.640 -0.006 0.000 0.203 259 D C 1.919 178.281 176.300 0.103 0.000 0.969 259 D CA 1.076 55.140 54.000 0.106 0.000 0.842 259 D CB 0.027 40.908 40.800 0.134 0.000 0.957 259 D HN 0.086 nan 8.370 nan 0.000 0.484 260 A N -0.262 122.623 122.820 0.109 0.000 1.933 260 A HA -0.104 4.212 4.320 -0.006 0.000 0.218 260 A C 2.402 180.078 177.584 0.153 0.000 1.175 260 A CA 1.285 53.413 52.037 0.151 0.000 0.628 260 A CB -0.702 18.449 19.000 0.251 0.000 0.814 260 A HN 0.193 nan 8.150 nan 0.000 0.444 261 V N -0.184 119.753 119.914 0.038 0.000 2.295 261 V HA -0.266 3.850 4.120 -0.006 0.000 0.246 261 V C 2.622 178.674 176.094 -0.070 0.000 1.049 261 V CA 2.358 64.679 62.300 0.034 0.000 1.024 261 V CB -0.783 31.013 31.823 -0.045 0.000 0.648 261 V HN 0.647 nan 8.190 nan 0.000 0.447 262 R N -0.253 120.235 120.500 -0.020 0.000 2.083 262 R HA -0.158 4.179 4.340 -0.006 0.000 0.237 262 R C 2.207 178.481 176.300 -0.043 0.000 1.137 262 R CA 1.900 57.979 56.100 -0.034 0.000 0.951 262 R CB -0.447 29.864 30.300 0.017 0.000 0.851 262 R HN 0.383 nan 8.270 nan 0.000 0.434 263 V N 0.767 120.681 119.914 -0.000 0.000 2.407 263 V HA -0.223 3.893 4.120 -0.006 0.000 0.248 263 V C 2.393 178.479 176.094 -0.013 0.000 1.055 263 V CA 1.846 64.153 62.300 0.012 0.000 1.049 263 V CB -0.682 31.159 31.823 0.031 0.000 0.662 263 V HN 0.559 nan 8.190 nan 0.000 0.455 264 A N 0.084 122.861 122.820 -0.073 0.000 1.883 264 A HA -0.208 4.108 4.320 -0.006 0.000 0.217 264 A C 2.177 179.656 177.584 -0.175 0.000 1.186 264 A CA 2.099 54.041 52.037 -0.158 0.000 0.624 264 A CB -0.553 18.229 19.000 -0.364 0.000 0.822 264 A HN 0.505 nan 8.150 nan 0.000 0.444 265 I N -0.337 119.992 120.570 -0.403 0.000 2.142 265 I HA -0.292 3.874 4.170 -0.006 0.000 0.240 265 I C 2.989 179.135 176.117 0.049 0.000 1.078 265 I CA 1.220 62.258 61.300 -0.437 0.000 1.343 265 I CB -0.363 37.303 38.000 -0.558 0.000 1.046 265 I HN 0.359 nan 8.210 nan 0.000 0.405 266 A N 0.313 123.146 122.820 0.023 0.000 1.898 266 A HA -0.153 4.163 4.320 -0.006 0.000 0.216 266 A C 2.209 179.882 177.584 0.148 0.000 1.181 266 A CA 1.495 53.584 52.037 0.087 0.000 0.620 266 A CB -0.274 18.761 19.000 0.058 0.000 0.819 266 A HN 0.320 nan 8.150 nan 0.000 0.442 267 M N -1.417 118.285 119.600 0.170 0.000 2.492 267 M HA 0.143 4.619 4.480 -0.006 0.000 0.255 267 M C 1.750 178.212 176.300 0.271 0.000 1.139 267 M CA 1.040 56.490 55.300 0.250 0.000 1.096 267 M CB -0.610 32.173 32.600 0.305 0.000 1.360 267 M HN 0.440 nan 8.290 nan 0.000 0.480 268 G N -0.405 108.555 108.800 0.267 0.000 3.228 268 G HA2 0.380 4.336 3.960 -0.006 0.000 0.245 268 G HA3 0.380 4.336 3.960 -0.006 0.000 0.245 268 G C 0.665 175.668 174.900 0.173 0.000 1.051 268 G CA -0.010 45.228 45.100 0.230 0.000 0.809 268 G HN 0.483 nan 8.290 nan 0.000 0.531 269 G N 0.247 109.221 108.800 0.289 0.000 2.606 269 G HA2 0.527 4.484 3.960 -0.006 0.000 0.252 269 G HA3 0.527 4.484 3.960 -0.006 0.000 0.252 269 G C 0.556 175.391 174.900 -0.108 0.000 1.206 269 G CA 0.246 45.381 45.100 0.059 0.000 0.861 269 G HN 0.558 nan 8.290 nan 0.000 0.561 270 A N -0.059 122.617 122.820 -0.239 0.000 2.520 270 A HA 0.159 4.475 4.320 -0.006 0.000 0.235 270 A C 1.585 179.129 177.584 -0.066 0.000 1.065 270 A CA 0.711 52.653 52.037 -0.159 0.000 0.764 270 A CB 0.149 19.043 19.000 -0.178 0.000 1.002 270 A HN 0.909 nan 8.150 nan 0.000 0.502 271 Q N 1.500 121.266 119.800 -0.055 0.000 2.096 271 Q HA -0.258 4.078 4.340 -0.006 0.000 0.208 271 Q C 1.815 177.807 176.000 -0.013 0.000 0.993 271 Q CA 2.448 58.233 55.803 -0.029 0.000 0.862 271 Q CB -0.258 28.460 28.738 -0.032 0.000 0.915 271 Q HN 0.926 nan 8.270 nan 0.000 0.416 272 A N 0.006 122.815 122.820 -0.018 0.000 2.208 272 A HA 0.191 4.507 4.320 -0.006 0.000 0.209 272 A C 0.680 178.268 177.584 0.007 0.000 1.161 272 A CA -0.173 51.860 52.037 -0.007 0.000 0.782 272 A CB -0.081 18.911 19.000 -0.013 0.000 0.816 272 A HN 0.333 nan 8.150 nan 0.000 0.477 273 L N 0.704 121.937 121.223 0.016 0.000 2.426 273 L HA 0.071 4.407 4.340 -0.006 0.000 0.271 273 L C 0.904 177.808 176.870 0.057 0.000 1.169 273 L CA -0.741 54.127 54.840 0.046 0.000 0.836 273 L CB 0.198 42.306 42.059 0.081 0.000 1.112 273 L HN 0.265 nan 8.230 nan 0.000 0.465 274 N N 0.938 119.671 118.700 0.056 0.000 2.272 274 N HA -0.142 4.595 4.740 -0.006 0.000 0.185 274 N C 1.656 177.202 175.510 0.061 0.000 1.014 274 N CA 1.494 54.574 53.050 0.049 0.000 0.870 274 N CB -0.015 38.496 38.487 0.040 0.000 0.975 274 N HN 0.717 nan 8.380 nan 0.000 0.433 275 S N -1.017 114.737 115.700 0.089 0.000 2.562 275 S HA 0.052 4.518 4.470 -0.006 0.000 0.221 275 S C 0.795 175.462 174.600 0.112 0.000 0.975 275 S CA -0.079 58.178 58.200 0.095 0.000 0.918 275 S CB -0.179 63.090 63.200 0.114 0.000 0.772 275 S HN -0.008 nan 8.310 nan 0.000 0.531 276 T N 3.447 118.070 114.554 0.116 0.000 2.761 276 T HA 0.325 4.671 4.350 -0.006 0.000 0.296 276 T C 0.583 175.331 174.700 0.079 0.000 0.934 276 T CA -0.517 61.652 62.100 0.115 0.000 1.091 276 T CB 1.016 69.940 68.868 0.095 0.000 0.896 276 T HN 0.121 nan 8.240 nan 0.000 0.515 277 K N 1.821 122.272 120.400 0.085 0.000 2.374 277 K HA 0.136 4.452 4.320 -0.006 0.000 0.202 277 K C 0.920 177.561 176.600 0.069 0.000 1.040 277 K CA -0.259 56.071 56.287 0.070 0.000 1.085 277 K CB 0.433 32.975 32.500 0.070 0.000 0.873 277 K HN 0.433 nan 8.250 nan 0.000 0.539 278 R N 2.560 123.103 120.500 0.072 0.000 2.640 278 R HA -0.006 4.330 4.340 -0.006 0.000 0.270 278 R C 0.153 176.444 176.300 -0.015 0.000 1.024 278 R CA 0.367 56.482 56.100 0.026 0.000 1.085 278 R CB 0.472 30.783 30.300 0.018 0.000 0.963 278 R HN 0.113 nan 8.270 nan 0.000 0.426 279 S N 3.840 119.509 115.700 -0.052 0.000 2.652 279 S HA 0.270 4.736 4.470 -0.006 0.000 0.270 279 S C -1.869 172.708 174.600 -0.038 0.000 1.243 279 S CA -1.348 56.842 58.200 -0.016 0.000 0.999 279 S CB 1.646 64.862 63.200 0.027 0.000 0.973 279 S HN 0.509 nan 8.310 nan 0.000 0.544 280 P HA -0.106 nan 4.420 nan 0.000 0.216 280 P C 1.258 178.583 177.300 0.041 0.000 1.150 280 P CA 1.083 64.195 63.100 0.020 0.000 0.837 280 P CB -0.095 31.638 31.700 0.055 0.000 0.786 281 W N 0.780 122.018 121.300 -0.104 0.000 2.388 281 W HA -0.171 4.486 4.660 -0.007 0.000 0.294 281 W C 1.683 178.089 176.519 -0.190 0.000 1.212 281 W CA 1.328 58.605 57.345 -0.113 0.000 1.271 281 W CB -0.348 29.058 29.460 -0.090 0.000 1.126 281 W HN 0.039 nan 8.180 nan 0.000 0.535 282 Q N -0.314 119.264 119.800 -0.369 0.000 2.167 282 Q HA -0.158 4.178 4.340 -0.006 0.000 0.202 282 Q C 2.077 177.682 176.000 -0.659 0.000 0.970 282 Q CA 2.268 57.540 55.803 -0.885 0.000 0.855 282 Q CB -0.479 27.514 28.738 -1.242 0.000 0.911 282 Q HN 0.109 nan 8.270 nan 0.000 0.438 283 T N 0.869 115.212 114.554 -0.351 0.000 2.720 283 T HA -0.199 4.148 4.350 -0.006 0.000 0.268 283 T C 1.920 176.504 174.700 -0.194 0.000 1.037 283 T CA 1.297 63.281 62.100 -0.194 0.000 1.144 283 T CB -0.306 68.493 68.868 -0.115 0.000 0.864 283 T HN 0.419 nan 8.240 nan 0.000 0.444 284 A N 1.374 124.018 122.820 -0.294 0.000 1.902 284 A HA -0.180 4.136 4.320 -0.006 0.000 0.217 284 A C 2.287 179.666 177.584 -0.341 0.000 1.181 284 A CA 1.601 53.435 52.037 -0.338 0.000 0.623 284 A CB -0.678 18.020 19.000 -0.504 0.000 0.818 284 A HN 0.563 nan 8.150 nan 0.000 0.443 285 Q N -0.725 118.780 119.800 -0.492 0.000 2.124 285 Q HA -0.117 4.220 4.340 -0.006 0.000 0.202 285 Q C 2.214 178.347 176.000 0.223 0.000 0.977 285 Q CA 1.195 56.911 55.803 -0.146 0.000 0.850 285 Q CB -0.463 28.194 28.738 -0.135 0.000 0.901 285 Q HN 0.696 nan 8.270 nan 0.000 0.429 286 G N 0.987 109.894 108.800 0.177 0.000 2.433 286 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.216 286 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.216 286 G C 1.377 176.361 174.900 0.141 0.000 1.186 286 G CA 0.631 45.856 45.100 0.208 0.000 0.779 286 G HN 0.184 nan 8.290 nan 0.000 0.543 287 L N -1.194 120.063 121.223 0.058 0.000 2.156 287 L HA 0.031 4.367 4.340 -0.006 0.000 0.208 287 L C 2.549 179.436 176.870 0.028 0.000 1.095 287 L CA 0.725 55.572 54.840 0.011 0.000 0.770 287 L CB -0.459 41.572 42.059 -0.046 0.000 0.914 287 L HN 0.263 nan 8.230 nan 0.000 0.439 288 Y N -0.166 120.078 120.300 -0.094 0.000 2.193 288 Y HA -0.291 4.255 4.550 -0.007 0.000 0.285 288 Y C 1.683 177.401 175.900 -0.302 0.000 1.166 288 Y CA 1.748 59.704 58.100 -0.239 0.000 1.181 288 Y CB -0.218 38.074 38.460 -0.279 0.000 0.976 288 Y HN 0.110 nan 8.280 nan 0.000 0.520 289 W N -0.977 120.463 121.300 0.234 0.000 3.290 289 W HA 0.332 4.988 4.660 -0.007 0.000 0.287 289 W C 2.039 178.731 176.519 0.288 0.000 1.288 289 W CA 0.341 57.868 57.345 0.305 0.000 1.725 289 W CB -0.340 29.357 29.460 0.394 0.000 1.103 289 W HN 0.089 nan 8.180 nan 0.000 0.670 290 A N -0.173 122.833 122.820 0.310 0.000 1.821 290 A HA -0.188 4.129 4.320 -0.006 0.000 0.215 290 A C 0.415 178.249 177.584 0.416 0.000 1.216 290 A CA 1.098 53.298 52.037 0.271 0.000 0.615 290 A CB -1.348 17.676 19.000 0.040 0.000 0.862 290 A HN 0.330 nan 8.150 nan 0.000 0.450 291 Y N 0.557 120.817 120.300 -0.066 0.000 3.037 291 Y HA -0.169 4.378 4.550 -0.006 0.000 0.204 291 Y C -0.304 175.583 175.900 -0.022 0.000 1.275 291 Y CA 0.641 58.671 58.100 -0.117 0.000 1.066 291 Y CB -1.902 36.437 38.460 -0.202 0.000 1.305 291 Y HN 0.410 nan 8.280 nan 0.000 0.499 292 D N 0.939 121.410 120.400 0.119 0.000 3.134 292 D HA 0.320 4.956 4.640 -0.006 0.000 0.248 292 D C 1.444 177.856 176.300 0.187 0.000 1.273 292 D CA 1.074 55.193 54.000 0.198 0.000 0.904 292 D CB -0.207 40.669 40.800 0.127 0.000 1.089 292 D HN 0.734 nan 8.370 nan 0.000 0.478 293 G N 0.648 109.446 108.800 -0.005 0.000 2.147 293 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.244 293 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.244 293 G C 0.550 175.424 174.900 -0.044 0.000 1.005 293 G CA -0.009 45.032 45.100 -0.098 0.000 0.713 293 G HN 0.351 nan 8.290 nan 0.000 0.515 294 S N 0.441 116.088 115.700 -0.088 0.000 2.603 294 S HA 0.412 4.878 4.470 -0.006 0.000 0.268 294 S C 0.711 175.210 174.600 -0.169 0.000 1.317 294 S CA -0.672 57.458 58.200 -0.117 0.000 1.012 294 S CB 0.509 63.619 63.200 -0.150 0.000 0.926 294 S HN 0.433 nan 8.310 nan 0.000 0.539 295 N N 1.793 120.357 118.700 -0.226 0.000 2.357 295 N HA 0.011 4.747 4.740 -0.006 0.000 0.257 295 N C 0.790 176.098 175.510 -0.338 0.000 1.250 295 N CA 0.435 53.276 53.050 -0.349 0.000 0.862 295 N CB -0.354 37.742 38.487 -0.652 0.000 1.066 295 N HN 0.681 nan 8.380 nan 0.000 0.468 296 L N 0.344 121.407 121.223 -0.266 0.000 4.884 296 L HA -0.311 4.026 4.340 -0.006 0.000 0.430 296 L C 0.701 177.451 176.870 -0.200 0.000 1.087 296 L CA 0.655 55.373 54.840 -0.203 0.000 1.033 296 L CB -1.488 40.448 42.059 -0.205 0.000 2.030 296 L HN 0.585 nan 8.230 nan 0.000 0.762 297 I N -2.163 118.268 120.570 -0.231 0.000 4.228 297 I HA 0.381 4.547 4.170 -0.006 0.000 0.298 297 I C 1.616 177.605 176.117 -0.212 0.000 1.206 297 I CA 0.658 61.764 61.300 -0.324 0.000 1.322 297 I CB 0.740 38.423 38.000 -0.528 0.000 1.411 297 I HN 0.402 nan 8.210 nan 0.000 0.454 298 G N 1.652 110.336 108.800 -0.192 0.000 2.542 298 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.235 298 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.235 298 G C 0.048 174.752 174.900 -0.328 0.000 1.286 298 G CA -0.046 44.888 45.100 -0.276 0.000 0.904 298 G HN 0.430 nan 8.290 nan 0.000 0.577 299 T N -1.788 112.564 114.554 -0.337 0.000 2.949 299 T HA 0.727 5.073 4.350 -0.006 0.000 0.287 299 T C -1.538 173.042 174.700 -0.200 0.000 1.034 299 T CA -0.731 61.210 62.100 -0.265 0.000 1.018 299 T CB 2.355 71.011 68.868 -0.354 0.000 1.135 299 T HN 0.350 nan 8.240 nan 0.000 0.532 300 P HA 0.007 nan 4.420 nan 0.000 0.216 300 P C -1.585 175.215 177.300 -0.833 0.000 1.153 300 P CA 1.219 63.938 63.100 -0.634 0.000 0.858 300 P CB -1.268 30.023 31.700 -0.682 0.000 0.789 301 P HA -0.174 nan 4.420 nan 0.000 0.217 301 P C 1.556 178.704 177.300 -0.254 0.000 1.148 301 P CA 1.483 64.371 63.100 -0.354 0.000 0.828 301 P CB -0.340 31.146 31.700 -0.356 0.000 0.783 302 R N -1.387 118.973 120.500 -0.233 0.000 2.073 302 R HA -0.166 4.170 4.340 -0.006 0.000 0.234 302 R C 2.120 178.306 176.300 -0.191 0.000 1.134 302 R CA 1.396 57.423 56.100 -0.122 0.000 0.952 302 R CB -0.993 29.302 30.300 -0.008 0.000 0.850 302 R HN 0.037 nan 8.270 nan 0.000 0.433 303 F N 0.598 120.087 119.950 -0.768 0.000 2.134 303 F HA -0.176 4.347 4.527 -0.006 0.000 0.299 303 F C 1.473 176.984 175.800 -0.482 0.000 1.097 303 F CA 1.173 58.572 58.000 -1.002 0.000 1.264 303 F CB -0.613 37.283 39.000 -1.841 0.000 1.001 303 F HN 0.035 nan 8.300 nan 0.000 0.479 304 Y N 0.233 120.354 120.300 -0.299 0.000 2.224 304 Y HA -0.192 4.355 4.550 -0.006 0.000 0.289 304 Y C 2.498 178.249 175.900 -0.248 0.000 1.146 304 Y CA 1.274 59.184 58.100 -0.316 0.000 1.182 304 Y CB -1.565 36.684 38.460 -0.351 0.000 0.983 304 Y HN 0.164 nan 8.280 nan 0.000 0.524 305 N N 0.092 118.774 118.700 -0.029 0.000 2.188 305 N HA -0.176 4.560 4.740 -0.006 0.000 0.184 305 N C 1.696 177.262 175.510 0.092 0.000 1.018 305 N CA 1.174 54.270 53.050 0.076 0.000 0.858 305 N CB -0.200 38.359 38.487 0.120 0.000 0.989 305 N HN 0.556 nan 8.380 nan 0.000 0.426 306 Q N 0.713 120.516 119.800 0.006 0.000 2.096 306 Q HA -0.100 4.236 4.340 -0.006 0.000 0.204 306 Q C 2.144 178.149 176.000 0.009 0.000 0.982 306 Q CA 1.059 56.884 55.803 0.037 0.000 0.850 306 Q CB -0.082 28.698 28.738 0.070 0.000 0.901 306 Q HN 0.439 nan 8.270 nan 0.000 0.422 307 I N -0.146 120.343 120.570 -0.135 0.000 2.202 307 I HA -0.232 3.934 4.170 -0.006 0.000 0.242 307 I C 2.188 178.336 176.117 0.052 0.000 1.091 307 I CA 0.786 62.039 61.300 -0.079 0.000 1.368 307 I CB -0.211 37.709 38.000 -0.134 0.000 1.058 307 I HN 0.021 nan 8.210 nan 0.000 0.410 308 V N 0.861 120.796 119.914 0.034 0.000 2.515 308 V HA -0.237 3.879 4.120 -0.006 0.000 0.250 308 V C 2.528 178.656 176.094 0.056 0.000 1.058 308 V CA 1.662 63.948 62.300 -0.024 0.000 1.064 308 V CB -0.791 30.878 31.823 -0.257 0.000 0.675 308 V HN 0.364 nan 8.190 nan 0.000 0.461 309 R N -0.100 120.541 120.500 0.236 0.000 2.091 309 R HA -0.202 4.134 4.340 -0.006 0.000 0.238 309 R C 2.522 178.907 176.300 0.142 0.000 1.136 309 R CA 1.951 58.211 56.100 0.266 0.000 0.959 309 R CB -0.427 30.058 30.300 0.310 0.000 0.856 309 R HN 0.427 nan 8.270 nan 0.000 0.437 310 R N 1.024 121.660 120.500 0.227 0.000 2.081 310 R HA -0.101 4.235 4.340 -0.006 0.000 0.235 310 R C 2.152 178.506 176.300 0.090 0.000 1.131 310 R CA 1.422 57.655 56.100 0.222 0.000 0.960 310 R CB -0.239 30.181 30.300 0.201 0.000 0.856 310 R HN 0.173 nan 8.270 nan 0.000 0.436 311 I N 0.817 121.446 120.570 0.098 0.000 2.163 311 I HA -0.290 3.876 4.170 -0.006 0.000 0.243 311 I C 2.589 178.784 176.117 0.131 0.000 1.085 311 I CA 1.448 62.824 61.300 0.126 0.000 1.347 311 I CB -0.475 37.600 38.000 0.125 0.000 1.044 311 I HN 0.340 nan 8.210 nan 0.000 0.408 312 A N 0.326 123.206 122.820 0.101 0.000 1.883 312 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 312 A C 2.405 180.054 177.584 0.108 0.000 1.186 312 A CA 1.990 54.125 52.037 0.164 0.000 0.624 312 A CB -0.971 17.980 19.000 -0.081 0.000 0.822 312 A HN 0.263 nan 8.150 nan 0.000 0.444 313 V N -0.452 119.357 119.914 -0.174 0.000 2.453 313 V HA -0.172 3.944 4.120 -0.006 0.000 0.247 313 V C 2.685 178.730 176.094 -0.081 0.000 1.048 313 V CA 2.261 64.436 62.300 -0.209 0.000 1.049 313 V CB -1.168 30.223 31.823 -0.720 0.000 0.672 313 V HN 0.601 nan 8.190 nan 0.000 0.457 314 T N -0.580 113.887 114.554 -0.145 0.000 2.720 314 T HA -0.184 4.162 4.350 -0.006 0.000 0.268 314 T C 1.311 175.720 174.700 -0.486 0.000 1.037 314 T CA 1.796 63.675 62.100 -0.367 0.000 1.144 314 T CB -0.301 68.223 68.868 -0.572 0.000 0.864 314 T HN 0.545 nan 8.240 nan 0.000 0.444 315 Y N 1.828 122.165 120.300 0.062 0.000 2.607 315 Y HA 0.305 4.851 4.550 -0.006 0.000 0.266 315 Y C 0.815 176.847 175.900 0.220 0.000 1.178 315 Y CA -1.165 56.988 58.100 0.088 0.000 1.226 315 Y CB -0.284 38.125 38.460 -0.086 0.000 1.144 315 Y HN 0.189 nan 8.280 nan 0.000 0.528 316 K N 0.263 120.850 120.400 0.312 0.000 2.380 316 K HA 0.072 4.388 4.320 -0.006 0.000 0.267 316 K C 0.323 177.044 176.600 0.201 0.000 0.990 316 K CA -0.123 56.347 56.287 0.306 0.000 0.946 316 K CB 0.871 33.556 32.500 0.308 0.000 0.937 316 K HN 0.159 nan 8.250 nan 0.000 0.491 317 K N 0.760 121.251 120.400 0.150 0.000 2.305 317 K HA 0.001 4.317 4.320 -0.006 0.000 0.199 317 K C -0.103 176.542 176.600 0.075 0.000 1.047 317 K CA 0.891 57.246 56.287 0.113 0.000 0.976 317 K CB 0.228 32.785 32.500 0.095 0.000 0.765 317 K HN 0.615 nan 8.250 nan 0.000 0.474 318 E N -0.032 120.201 120.200 0.055 0.000 2.317 318 E HA 0.115 4.462 4.350 -0.006 0.000 0.270 318 E C -0.088 176.542 176.600 0.051 0.000 0.885 318 E CA -0.468 55.958 56.400 0.043 0.000 0.760 318 E CB 1.855 31.568 29.700 0.021 0.000 1.227 318 E HN -0.063 nan 8.360 nan 0.000 0.434 319 E N 0.711 120.941 120.200 0.050 0.000 2.150 319 E HA -0.105 4.241 4.350 -0.006 0.000 0.193 319 E C 0.118 176.751 176.600 0.056 0.000 0.985 319 E CA 0.938 57.370 56.400 0.054 0.000 0.814 319 E CB 0.060 29.788 29.700 0.048 0.000 0.752 319 E HN 0.414 nan 8.360 nan 0.000 0.466 320 D N 0.606 121.035 120.400 0.047 0.000 2.338 320 D HA 0.027 4.664 4.640 -0.006 0.000 0.255 320 D C 0.987 177.318 176.300 0.052 0.000 1.237 320 D CA 0.014 54.042 54.000 0.048 0.000 0.883 320 D CB 0.642 41.467 40.800 0.041 0.000 1.087 320 D HN 0.009 nan 8.370 nan 0.000 0.485 321 L N 3.035 124.302 121.223 0.074 0.000 2.395 321 L HA -0.009 4.327 4.340 -0.006 0.000 0.218 321 L C 2.136 179.055 176.870 0.081 0.000 1.130 321 L CA 0.562 55.463 54.840 0.102 0.000 0.826 321 L CB 0.052 42.185 42.059 0.123 0.000 0.941 321 L HN 0.425 nan 8.230 nan 0.000 0.451 322 A N -0.389 122.472 122.820 0.068 0.000 1.956 322 A HA 0.032 4.348 4.320 -0.006 0.000 0.212 322 A C 1.539 179.172 177.584 0.082 0.000 1.188 322 A CA 0.615 52.698 52.037 0.076 0.000 0.675 322 A CB 0.043 19.085 19.000 0.070 0.000 0.845 322 A HN 0.360 nan 8.150 nan 0.000 0.455 323 N N -0.223 118.516 118.700 0.064 0.000 2.235 323 N HA 0.095 4.831 4.740 -0.006 0.000 0.231 323 N C -0.302 175.241 175.510 0.055 0.000 1.177 323 N CA 0.197 53.291 53.050 0.072 0.000 0.874 323 N CB 0.905 39.430 38.487 0.063 0.000 1.097 323 N HN 0.238 nan 8.380 nan 0.000 0.518 324 S N 0.902 116.615 115.700 0.023 0.000 2.422 324 S HA 0.203 4.669 4.470 -0.006 0.000 0.308 324 S C 1.040 175.632 174.600 -0.014 0.000 1.097 324 S CA -0.402 57.798 58.200 0.000 0.000 1.099 324 S CB 1.145 64.327 63.200 -0.030 0.000 0.976 324 S HN -0.045 nan 8.310 nan 0.000 0.471 325 E N 3.680 123.904 120.200 0.041 0.000 2.150 325 E HA -0.071 4.276 4.350 -0.006 0.000 0.193 325 E C 2.093 178.721 176.600 0.046 0.000 0.985 325 E CA 0.801 57.254 56.400 0.088 0.000 0.814 325 E CB -0.427 29.355 29.700 0.137 0.000 0.752 325 E HN 0.593 nan 8.360 nan 0.000 0.466 326 V N 2.379 122.302 119.914 0.015 0.000 2.282 326 V HA -0.296 3.821 4.120 -0.006 0.000 0.249 326 V C 1.958 177.974 176.094 -0.130 0.000 1.057 326 V CA 1.945 64.243 62.300 -0.004 0.000 1.032 326 V CB -0.541 31.288 31.823 0.009 0.000 0.645 326 V HN 0.224 nan 8.190 nan 0.000 0.447 327 N N 0.551 119.100 118.700 -0.252 0.000 2.142 327 N HA -0.123 4.613 4.740 -0.006 0.000 0.186 327 N C 1.663 176.669 175.510 -0.840 0.000 1.023 327 N CA 1.395 54.055 53.050 -0.650 0.000 0.852 327 N CB -0.656 37.500 38.487 -0.551 0.000 0.998 327 N HN 0.482 nan 8.380 nan 0.000 0.424 328 N N 1.276 119.688 118.700 -0.481 0.000 2.069 328 N HA -0.110 4.626 4.740 -0.006 0.000 0.191 328 N C 1.642 176.808 175.510 -0.574 0.000 1.031 328 N CA 1.378 54.113 53.050 -0.525 0.000 0.852 328 N CB -0.545 37.670 38.487 -0.453 0.000 1.018 328 N HN 0.251 nan 8.380 nan 0.000 0.423 329 A N 0.838 123.468 122.820 -0.316 0.000 1.898 329 A HA -0.167 4.150 4.320 -0.006 0.000 0.216 329 A C 2.050 179.749 177.584 0.192 0.000 1.181 329 A CA 1.773 53.801 52.037 -0.015 0.000 0.620 329 A CB -0.693 18.535 19.000 0.380 0.000 0.819 329 A HN 0.255 nan 8.150 nan 0.000 0.442 330 D N -0.829 119.603 120.400 0.052 0.000 2.092 330 D HA -0.162 4.474 4.640 -0.006 0.000 0.193 330 D C 1.596 178.068 176.300 0.286 0.000 0.994 330 D CA 1.518 55.622 54.000 0.174 0.000 0.828 330 D CB -0.287 40.514 40.800 0.000 0.000 0.963 330 D HN 0.330 nan 8.370 nan 0.000 0.450 331 F N 0.904 120.933 119.950 0.132 0.000 2.146 331 F HA 0.170 4.694 4.527 -0.006 0.000 0.298 331 F C 2.559 178.484 175.800 0.208 0.000 1.096 331 F CA 0.632 58.748 58.000 0.194 0.000 1.275 331 F CB -1.447 37.632 39.000 0.131 0.000 1.008 331 F HN 0.004 nan 8.300 nan 0.000 0.480 332 A N 0.174 123.130 122.820 0.227 0.000 1.908 332 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 332 A C 2.334 180.172 177.584 0.424 0.000 1.181 332 A CA 2.085 54.245 52.037 0.205 0.000 0.627 332 A CB -0.675 18.183 19.000 -0.236 0.000 0.818 332 A HN 0.238 nan 8.150 nan 0.000 0.445 333 R N -0.461 120.314 120.500 0.460 0.000 2.066 333 R HA -0.043 4.293 4.340 -0.006 0.000 0.232 333 R C 1.954 178.232 176.300 -0.037 0.000 1.131 333 R CA 1.635 57.925 56.100 0.317 0.000 0.955 333 R CB -1.006 29.422 30.300 0.214 0.000 0.851 333 R HN 0.430 nan 8.270 nan 0.000 0.432 334 L N -0.232 120.841 121.223 -0.250 0.000 2.012 334 L HA -0.077 4.259 4.340 -0.006 0.000 0.210 334 L C 1.893 178.491 176.870 -0.452 0.000 1.073 334 L CA 1.887 56.324 54.840 -0.671 0.000 0.748 334 L CB -0.666 40.988 42.059 -0.674 0.000 0.891 334 L HN 0.214 nan 8.230 nan 0.000 0.431 335 F N -0.398 119.407 119.950 -0.242 0.000 2.259 335 F HA -0.048 4.475 4.527 -0.007 0.000 0.298 335 F C 2.440 178.051 175.800 -0.315 0.000 1.088 335 F CA 1.066 58.817 58.000 -0.414 0.000 1.358 335 F CB -0.907 37.603 39.000 -0.816 0.000 1.040 335 F HN 0.208 nan 8.300 nan 0.000 0.505 336 A N 0.396 123.245 122.820 0.048 0.000 1.877 336 A HA -0.158 4.158 4.320 -0.006 0.000 0.216 336 A C 2.232 179.766 177.584 -0.084 0.000 1.186 336 A CA 1.508 53.557 52.037 0.020 0.000 0.620 336 A CB -1.106 17.904 19.000 0.016 0.000 0.822 336 A HN 0.358 nan 8.150 nan 0.000 0.443 337 L N -0.643 120.506 121.223 -0.124 0.000 2.012 337 L HA -0.196 4.141 4.340 -0.006 0.000 0.210 337 L C 2.583 179.388 176.870 -0.108 0.000 1.073 337 L CA 1.390 56.168 54.840 -0.103 0.000 0.748 337 L CB -0.593 41.402 42.059 -0.106 0.000 0.891 337 L HN 0.267 nan 8.230 nan 0.000 0.431 338 V N -0.523 119.274 119.914 -0.196 0.000 2.307 338 V HA -0.267 3.850 4.120 -0.006 0.000 0.245 338 V C 1.966 177.976 176.094 -0.140 0.000 1.045 338 V CA 1.882 64.053 62.300 -0.215 0.000 1.024 338 V CB -0.420 31.187 31.823 -0.360 0.000 0.651 338 V HN 0.430 nan 8.190 nan 0.000 0.449 339 D N -0.463 119.883 120.400 -0.091 0.000 2.277 339 D HA -0.041 4.595 4.640 -0.006 0.000 0.208 339 D C 2.102 178.393 176.300 -0.014 0.000 0.962 339 D CA 0.741 54.727 54.000 -0.023 0.000 0.865 339 D CB 0.221 41.066 40.800 0.074 0.000 0.939 339 D HN 0.295 nan 8.370 nan 0.000 0.510 340 V N 1.485 121.399 119.914 -0.000 0.000 2.307 340 V HA -0.197 3.919 4.120 -0.006 0.000 0.245 340 V C 2.588 178.682 176.094 0.000 0.000 1.045 340 V CA 1.713 64.036 62.300 0.039 0.000 1.024 340 V CB -0.671 31.191 31.823 0.066 0.000 0.651 340 V HN 0.151 nan 8.190 nan 0.000 0.449 341 A N -1.153 121.661 122.820 -0.010 0.000 1.908 341 A HA -0.306 4.010 4.320 -0.006 0.000 0.218 341 A C 2.400 179.971 177.584 -0.021 0.000 1.181 341 A CA 2.192 54.219 52.037 -0.017 0.000 0.627 341 A CB -1.249 17.728 19.000 -0.039 0.000 0.818 341 A HN 0.590 nan 8.150 nan 0.000 0.445 342 C N -1.065 118.216 119.300 -0.031 0.000 2.425 342 C HA -0.078 4.378 4.460 -0.006 0.000 0.277 342 C C 3.009 178.056 174.990 0.095 0.000 1.280 342 C CA 1.877 60.925 59.018 0.049 0.000 1.744 342 C CB -1.537 26.182 27.740 -0.035 0.000 1.989 342 C HN 0.639 nan 8.230 nan 0.000 0.491 343 T N 0.429 114.943 114.554 -0.066 0.000 2.674 343 T HA -0.150 4.197 4.350 -0.006 0.000 0.265 343 T C 1.353 175.967 174.700 -0.145 0.000 1.039 343 T CA 1.997 63.967 62.100 -0.216 0.000 1.150 343 T CB -0.416 68.049 68.868 -0.672 0.000 0.864 343 T HN 0.547 nan 8.240 nan 0.000 0.427 344 D N 1.070 121.413 120.400 -0.095 0.000 2.178 344 D HA 0.056 4.692 4.640 -0.006 0.000 0.202 344 D C 2.291 178.661 176.300 0.116 0.000 0.974 344 D CA 0.933 54.953 54.000 0.033 0.000 0.841 344 D CB -0.390 40.498 40.800 0.147 0.000 0.953 344 D HN 0.382 nan 8.370 nan 0.000 0.478 345 A N 0.864 123.716 122.820 0.054 0.000 1.902 345 A HA -0.057 4.259 4.320 -0.006 0.000 0.217 345 A C 2.385 179.917 177.584 -0.087 0.000 1.181 345 A CA 2.064 54.090 52.037 -0.017 0.000 0.623 345 A CB -1.063 17.908 19.000 -0.048 0.000 0.818 345 A HN 0.302 nan 8.150 nan 0.000 0.443 346 G N 0.017 108.836 108.800 0.032 0.000 2.418 346 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.217 346 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.217 346 G C 1.530 176.520 174.900 0.150 0.000 1.158 346 G CA 1.126 46.270 45.100 0.073 0.000 0.771 346 G HN 0.485 nan 8.290 nan 0.000 0.545 347 I N -0.396 120.202 120.570 0.048 0.000 2.142 347 I HA -0.136 4.030 4.170 -0.006 0.000 0.240 347 I C 2.446 178.429 176.117 -0.224 0.000 1.078 347 I CA 1.112 62.304 61.300 -0.179 0.000 1.343 347 I CB -0.264 37.434 38.000 -0.502 0.000 1.046 347 I HN 0.079 nan 8.210 nan 0.000 0.405 348 F N 0.898 120.840 119.950 -0.013 0.000 2.293 348 F HA -0.154 4.369 4.527 -0.007 0.000 0.297 348 F C 2.919 178.705 175.800 -0.023 0.000 1.089 348 F CA 1.322 59.297 58.000 -0.041 0.000 1.377 348 F CB -0.760 38.185 39.000 -0.091 0.000 1.051 348 F HN 0.102 nan 8.300 nan 0.000 0.511 349 S N -0.506 115.265 115.700 0.118 0.000 2.368 349 S HA -0.241 4.225 4.470 -0.006 0.000 0.225 349 S C 2.069 176.695 174.600 0.043 0.000 1.030 349 S CA 0.881 59.090 58.200 0.014 0.000 0.999 349 S CB -1.185 61.952 63.200 -0.105 0.000 0.844 349 S HN 0.495 nan 8.310 nan 0.000 0.459 350 W N 2.274 123.551 121.300 -0.038 0.000 2.381 350 W HA -0.008 4.648 4.660 -0.006 0.000 0.301 350 W C 2.626 179.235 176.519 0.151 0.000 1.205 350 W CA 1.400 58.793 57.345 0.080 0.000 1.285 350 W CB -0.260 29.308 29.460 0.180 0.000 1.133 350 W HN 0.425 nan 8.180 nan 0.000 0.521 351 K N 0.674 121.204 120.400 0.216 0.000 2.032 351 K HA -0.224 4.092 4.320 -0.006 0.000 0.209 351 K C 1.702 178.361 176.600 0.098 0.000 1.048 351 K CA 1.674 58.031 56.287 0.116 0.000 0.927 351 K CB -0.148 32.342 32.500 -0.018 0.000 0.712 351 K HN -0.074 nan 8.250 nan 0.000 0.441 352 E N 0.884 121.132 120.200 0.080 0.000 2.106 352 E HA -0.152 4.194 4.350 -0.006 0.000 0.192 352 E C 1.966 178.643 176.600 0.129 0.000 0.984 352 E CA 1.054 57.517 56.400 0.105 0.000 0.806 352 E CB -0.048 29.742 29.700 0.150 0.000 0.750 352 E HN 0.341 nan 8.360 nan 0.000 0.458 353 K N -0.247 120.116 120.400 -0.061 0.000 2.044 353 K HA -0.177 4.140 4.320 -0.006 0.000 0.210 353 K C 2.015 178.448 176.600 -0.280 0.000 1.049 353 K CA 1.692 57.820 56.287 -0.265 0.000 0.927 353 K CB -0.256 31.791 32.500 -0.754 0.000 0.713 353 K HN 0.194 nan 8.250 nan 0.000 0.443 354 W N 0.764 122.006 121.300 -0.097 0.000 2.770 354 W HA -0.033 4.623 4.660 -0.007 0.000 0.256 354 W C 2.141 178.651 176.519 -0.014 0.000 1.291 354 W CA 0.126 57.416 57.345 -0.092 0.000 1.396 354 W CB 0.102 29.469 29.460 -0.155 0.000 1.114 354 W HN 0.179 nan 8.180 nan 0.000 0.637 355 E N 0.524 120.795 120.200 0.117 0.000 2.051 355 E HA -0.196 4.150 4.350 -0.006 0.000 0.192 355 E C 1.536 178.082 176.600 -0.091 0.000 0.991 355 E CA 1.717 58.074 56.400 -0.072 0.000 0.799 355 E CB -0.694 28.812 29.700 -0.322 0.000 0.748 355 E HN 0.236 nan 8.360 nan 0.000 0.449 356 F N 0.699 120.739 119.950 0.150 0.000 2.473 356 F HA 0.243 4.766 4.527 -0.007 0.000 0.294 356 F C 0.671 176.588 175.800 0.196 0.000 1.103 356 F CA 0.948 59.048 58.000 0.166 0.000 1.442 356 F CB -0.133 38.992 39.000 0.208 0.000 1.097 356 F HN -0.027 nan 8.300 nan 0.000 0.547 357 E N -0.120 120.272 120.200 0.319 0.000 2.328 357 E HA -0.291 4.055 4.350 -0.006 0.000 0.233 357 E C -0.243 176.581 176.600 0.372 0.000 1.219 357 E CA -0.083 56.474 56.400 0.262 0.000 0.717 357 E CB -1.759 28.146 29.700 0.342 0.000 1.210 357 E HN 0.258 nan 8.360 nan 0.000 0.381 358 F N 1.569 121.677 119.950 0.264 0.000 2.495 358 F HA 0.194 4.718 4.527 -0.006 0.000 0.365 358 F C 0.836 176.958 175.800 0.537 0.000 1.090 358 F CA -0.661 57.531 58.000 0.320 0.000 1.235 358 F CB 0.425 39.606 39.000 0.301 0.000 1.119 358 F HN 0.093 nan 8.300 nan 0.000 0.562 359 W N 6.315 127.626 121.300 0.019 0.000 2.112 359 W HA 0.396 5.052 4.660 -0.007 0.000 0.349 359 W C -0.452 176.352 176.519 0.474 0.000 1.289 359 W CA -1.631 55.846 57.345 0.220 0.000 1.256 359 W CB -0.223 29.290 29.460 0.088 0.000 1.148 359 W HN 0.406 nan 8.180 nan 0.000 0.590 360 R N 2.236 123.037 120.500 0.502 0.000 2.615 360 R HA 0.118 4.455 4.340 -0.006 0.000 0.270 360 R C -1.344 174.860 176.300 -0.160 0.000 1.081 360 R CA -1.620 54.575 56.100 0.158 0.000 1.154 360 R CB -0.214 30.083 30.300 -0.004 0.000 1.063 360 R HN 0.196 nan 8.270 nan 0.000 0.519 361 P HA -0.185 nan 4.420 nan 0.000 0.216 361 P C 1.384 178.499 177.300 -0.309 0.000 1.150 361 P CA 0.922 63.428 63.100 -0.990 0.000 0.843 361 P CB 0.126 31.238 31.700 -0.981 0.000 0.787 362 L N -0.654 120.507 121.223 -0.103 0.000 2.012 362 L HA -0.161 4.176 4.340 -0.006 0.000 0.210 362 L C 2.122 178.944 176.870 -0.081 0.000 1.073 362 L CA 2.134 56.997 54.840 0.037 0.000 0.748 362 L CB -1.353 40.657 42.059 -0.081 0.000 0.891 362 L HN -0.136 nan 8.230 nan 0.000 0.431 363 S N -0.343 115.241 115.700 -0.193 0.000 2.387 363 S HA -0.021 4.445 4.470 -0.006 0.000 0.226 363 S C 1.867 176.030 174.600 -0.729 0.000 1.026 363 S CA 0.862 58.887 58.200 -0.291 0.000 0.972 363 S CB -0.818 62.309 63.200 -0.121 0.000 0.814 363 S HN 0.697 nan 8.310 nan 0.000 0.477 364 G N 1.277 109.433 108.800 -1.072 0.000 2.422 364 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.218 364 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.218 364 G C 1.425 176.005 174.900 -0.533 0.000 1.146 364 G CA 0.900 45.114 45.100 -1.476 0.000 0.769 364 G HN 0.414 nan 8.290 nan 0.000 0.547 365 V N 0.451 120.165 119.914 -0.334 0.000 2.323 365 V HA -0.104 4.012 4.120 -0.006 0.000 0.244 365 V C 2.915 178.890 176.094 -0.197 0.000 1.041 365 V CA 1.793 63.932 62.300 -0.268 0.000 1.025 365 V CB -0.425 31.112 31.823 -0.476 0.000 0.656 365 V HN 0.285 nan 8.190 nan 0.000 0.451 366 R N 0.130 120.529 120.500 -0.169 0.000 2.075 366 R HA -0.122 4.214 4.340 -0.006 0.000 0.232 366 R C 1.561 177.753 176.300 -0.179 0.000 1.126 366 R CA 1.615 57.617 56.100 -0.164 0.000 0.963 366 R CB -0.276 29.943 30.300 -0.135 0.000 0.858 366 R HN 0.478 nan 8.270 nan 0.000 0.435 367 D N -0.231 120.047 120.400 -0.204 0.000 2.328 367 D HA -0.040 4.596 4.640 -0.006 0.000 0.221 367 D C 0.789 177.085 176.300 -0.008 0.000 1.072 367 D CA 0.404 54.349 54.000 -0.091 0.000 0.850 367 D CB 0.045 40.852 40.800 0.011 0.000 0.922 367 D HN 0.203 nan 8.370 nan 0.000 0.516 368 D N 0.330 120.701 120.400 -0.049 0.000 2.116 368 D HA -0.158 4.478 4.640 -0.006 0.000 0.193 368 D C 1.801 178.140 176.300 0.065 0.000 0.998 368 D CA 2.424 56.462 54.000 0.064 0.000 0.836 368 D CB 0.120 40.958 40.800 0.065 0.000 0.951 368 D HN 0.219 nan 8.370 nan 0.000 0.449 369 G N -0.554 108.262 108.800 0.027 0.000 2.217 369 G HA2 -0.312 3.645 3.960 -0.006 0.000 0.246 369 G HA3 -0.312 3.645 3.960 -0.006 0.000 0.246 369 G C 0.171 175.098 174.900 0.044 0.000 0.990 369 G CA 0.224 45.340 45.100 0.026 0.000 0.627 369 G HN 0.433 nan 8.290 nan 0.000 0.522 370 R N 0.861 121.406 120.500 0.074 0.000 2.215 370 R HA 0.430 4.766 4.340 -0.006 0.000 0.336 370 R C -1.571 174.792 176.300 0.105 0.000 0.996 370 R CA -1.783 54.384 56.100 0.112 0.000 0.847 370 R CB 1.489 31.904 30.300 0.192 0.000 1.127 370 R HN 0.039 nan 8.270 nan 0.000 0.465 371 P HA -0.222 nan 4.420 nan 0.000 0.218 371 P C 0.118 177.423 177.300 0.008 0.000 1.152 371 P CA 1.324 64.448 63.100 0.040 0.000 0.857 371 P CB 0.268 31.989 31.700 0.035 0.000 0.787 372 D N -2.871 117.521 120.400 -0.013 0.000 2.349 372 D HA -0.056 4.580 4.640 -0.006 0.000 0.224 372 D C 1.391 177.466 176.300 -0.376 0.000 1.029 372 D CA 0.827 54.725 54.000 -0.170 0.000 0.879 372 D CB -0.140 40.534 40.800 -0.210 0.000 0.906 372 D HN 0.435 nan 8.370 nan 0.000 0.528 373 H N -1.122 117.948 119.070 0.000 0.000 2.602 373 H HA 0.231 4.783 4.556 -0.006 0.000 0.222 373 H C 1.273 176.571 175.328 -0.050 0.000 0.886 373 H CA 0.281 56.322 56.048 -0.011 0.000 1.008 373 H CB 0.549 30.327 29.762 0.027 0.000 1.380 373 H HN -0.006 nan 8.280 nan 0.000 0.417 374 G N 0.511 109.358 108.800 0.078 0.000 2.547 374 G HA2 0.308 4.264 3.960 -0.006 0.000 0.291 374 G HA3 0.308 4.264 3.960 -0.006 0.000 0.291 374 G C -0.994 173.870 174.900 -0.059 0.000 1.211 374 G CA -0.105 44.984 45.100 -0.018 0.000 0.950 374 G HN 0.160 nan 8.290 nan 0.000 0.504 375 D N -0.313 120.028 120.400 -0.100 0.000 2.323 375 D HA 0.317 4.953 4.640 -0.006 0.000 0.242 375 D C -2.142 174.083 176.300 -0.125 0.000 1.347 375 D CA -1.704 52.266 54.000 -0.050 0.000 0.988 375 D CB 1.962 42.757 40.800 -0.009 0.000 1.314 375 D HN -0.033 nan 8.370 nan 0.000 0.564 376 P HA 0.073 nan 4.420 nan 0.000 0.236 376 P C 0.175 176.864 177.300 -1.019 0.000 1.172 376 P CA 0.690 63.347 63.100 -0.739 0.000 0.759 376 P CB -0.083 30.990 31.700 -1.045 0.000 0.843 377 F N -4.965 115.034 119.950 0.081 0.000 2.772 377 F HA 0.300 4.824 4.527 -0.006 0.000 0.316 377 F C 0.695 176.565 175.800 0.117 0.000 1.114 377 F CA -1.257 56.785 58.000 0.070 0.000 1.191 377 F CB -0.693 38.334 39.000 0.045 0.000 1.065 377 F HN -0.143 nan 8.300 nan 0.000 0.534 378 W N 2.966 124.263 121.300 -0.006 0.000 2.170 378 W HA 0.479 5.135 4.660 -0.007 0.000 0.342 378 W C -0.912 175.587 176.519 -0.033 0.000 1.294 378 W CA -0.431 56.901 57.345 -0.021 0.000 1.246 378 W CB 0.442 29.857 29.460 -0.076 0.000 1.156 378 W HN -0.138 nan 8.180 nan 0.000 0.572 379 L N 5.063 125.878 121.223 -0.680 0.000 2.401 379 L HA 0.425 4.762 4.340 -0.006 0.000 0.266 379 L C 0.500 176.653 176.870 -1.195 0.000 0.991 379 L CA -1.079 53.342 54.840 -0.698 0.000 0.818 379 L CB 2.071 43.928 42.059 -0.337 0.000 1.321 379 L HN 0.484 nan 8.230 nan 0.000 0.413 380 T N -1.350 112.632 114.554 -0.953 0.000 2.902 380 T HA 0.284 4.630 4.350 -0.006 0.000 0.280 380 T C 0.826 175.268 174.700 -0.431 0.000 0.992 380 T CA -0.715 60.886 62.100 -0.832 0.000 1.015 380 T CB 1.542 70.031 68.868 -0.631 0.000 1.044 380 T HN 0.464 nan 8.240 nan 0.000 0.520 381 L N 2.003 123.048 121.223 -0.296 0.000 1.989 381 L HA 0.291 4.627 4.340 -0.006 0.000 0.211 381 L C 1.228 177.982 176.870 -0.194 0.000 1.071 381 L CA 2.715 57.445 54.840 -0.184 0.000 0.749 381 L CB -1.546 40.447 42.059 -0.110 0.000 0.890 381 L HN 1.490 nan 8.230 nan 0.000 0.431 382 G N -2.148 106.514 108.800 -0.230 0.000 2.699 382 G HA2 0.133 4.090 3.960 -0.006 0.000 0.686 382 G HA3 0.133 4.090 3.960 -0.006 0.000 0.686 382 G C -0.228 174.481 174.900 -0.318 0.000 1.301 382 G CA -0.387 44.547 45.100 -0.276 0.000 0.816 382 G HN 1.003 nan 8.290 nan 0.000 0.595 383 A N 2.254 124.762 122.820 -0.520 0.000 2.491 383 A HA 0.616 4.932 4.320 -0.006 0.000 0.261 383 A C -1.149 176.131 177.584 -0.507 0.000 1.101 383 A CA -0.133 51.511 52.037 -0.656 0.000 0.772 383 A CB -0.103 18.158 19.000 -1.232 0.000 1.043 383 A HN 0.778 nan 8.150 nan 0.000 0.501 384 P HA 0.185 nan 4.420 nan 0.000 0.271 384 P C -0.313 177.012 177.300 0.041 0.000 1.220 384 P CA 0.212 63.252 63.100 -0.100 0.000 0.768 384 P CB 0.961 32.601 31.700 -0.100 0.000 0.848 385 A N 3.654 126.540 122.820 0.111 0.000 3.015 385 A HA 0.345 4.661 4.320 -0.006 0.000 0.293 385 A C 0.457 178.050 177.584 0.016 0.000 1.572 385 A CA -0.184 51.943 52.037 0.150 0.000 1.274 385 A CB -0.830 18.257 19.000 0.144 0.000 1.156 385 A HN 0.432 nan 8.150 nan 0.000 0.562 386 T N 1.945 116.478 114.554 -0.034 0.000 2.897 386 T HA 0.267 4.613 4.350 -0.006 0.000 0.294 386 T C 0.561 175.185 174.700 -0.126 0.000 1.004 386 T CA -0.182 61.859 62.100 -0.098 0.000 1.106 386 T CB 0.340 69.111 68.868 -0.162 0.000 0.949 386 T HN 0.671 nan 8.240 nan 0.000 0.520 387 N N 0.332 118.965 118.700 -0.113 0.000 2.747 387 N HA -0.146 4.591 4.740 -0.006 0.000 0.249 387 N C -0.211 175.238 175.510 -0.101 0.000 1.107 387 N CA 1.344 54.318 53.050 -0.127 0.000 0.707 387 N CB -1.269 37.069 38.487 -0.247 0.000 1.054 387 N HN 0.762 nan 8.380 nan 0.000 0.555 388 T N -1.145 113.385 114.554 -0.040 0.000 2.841 388 T HA 0.460 4.806 4.350 -0.006 0.000 0.296 388 T C 0.665 175.376 174.700 0.018 0.000 1.166 388 T CA -0.179 61.924 62.100 0.006 0.000 1.007 388 T CB 0.838 69.692 68.868 -0.024 0.000 1.253 388 T HN 0.310 nan 8.240 nan 0.000 0.511 389 N N 0.443 119.160 118.700 0.028 0.000 2.336 389 N HA 0.116 4.852 4.740 -0.006 0.000 0.189 389 N C -0.375 175.150 175.510 0.025 0.000 1.113 389 N CA -0.449 52.614 53.050 0.023 0.000 0.858 389 N CB 0.206 38.706 38.487 0.022 0.000 0.970 389 N HN 0.382 nan 8.380 nan 0.000 0.471 390 D N 1.111 121.527 120.400 0.027 0.000 2.361 390 D HA 0.127 4.763 4.640 -0.006 0.000 0.239 390 D C 0.566 176.911 176.300 0.076 0.000 1.200 390 D CA 0.019 54.048 54.000 0.049 0.000 0.915 390 D CB 1.500 42.310 40.800 0.017 0.000 1.170 390 D HN 0.127 nan 8.370 nan 0.000 0.444 391 I N 1.244 121.893 120.570 0.133 0.000 2.612 391 I HA 0.128 4.294 4.170 -0.006 0.000 0.295 391 I C -1.930 174.312 176.117 0.209 0.000 1.011 391 I CA -1.846 59.537 61.300 0.138 0.000 1.326 391 I CB 0.865 38.932 38.000 0.111 0.000 1.427 391 I HN 0.006 nan 8.210 nan 0.000 0.537 392 P HA 0.064 nan 4.420 nan 0.000 0.268 392 P C -0.965 176.448 177.300 0.187 0.000 1.208 392 P CA 0.238 63.407 63.100 0.116 0.000 0.777 392 P CB 0.360 32.035 31.700 -0.042 0.000 0.875 393 F N -1.262 118.625 119.950 -0.106 0.000 2.790 393 F HA 0.735 5.258 4.527 -0.007 0.000 0.337 393 F C -0.814 174.901 175.800 -0.143 0.000 1.163 393 F CA -1.292 56.614 58.000 -0.156 0.000 0.997 393 F CB 1.003 39.721 39.000 -0.469 0.000 1.437 393 F HN -0.143 nan 8.300 nan 0.000 0.512 394 K N 1.517 121.931 120.400 0.024 0.000 2.307 394 K HA 0.441 4.758 4.320 -0.006 0.000 0.263 394 K C -2.888 173.725 176.600 0.021 0.000 0.973 394 K CA -1.893 54.325 56.287 -0.115 0.000 0.846 394 K CB 1.728 34.190 32.500 -0.063 0.000 1.100 394 K HN 0.327 nan 8.250 nan 0.000 0.438 395 P HA 0.034 nan 4.420 nan 0.000 0.265 395 P C -2.277 174.730 177.300 -0.488 0.000 1.193 395 P CA -1.012 61.949 63.100 -0.232 0.000 0.765 395 P CB 0.054 31.439 31.700 -0.524 0.000 0.823 396 P HA 0.153 nan 4.420 nan 0.000 0.218 396 P C -1.110 176.505 177.300 0.526 0.000 1.793 396 P CA 0.084 63.355 63.100 0.285 0.000 0.941 396 P CB -0.781 31.124 31.700 0.341 0.000 1.919 397 F N -2.622 117.459 119.950 0.218 0.000 2.719 397 F HA 0.689 5.212 4.527 -0.006 0.000 0.309 397 F C -3.155 172.184 175.800 -0.769 0.000 1.138 397 F CA -3.363 54.354 58.000 -0.472 0.000 0.943 397 F CB 0.071 38.955 39.000 -0.193 0.000 1.304 397 F HN -0.319 nan 8.300 nan 0.000 0.445 398 P HA 0.281 nan 4.420 nan 0.000 0.271 398 P C 0.010 177.263 177.300 -0.079 0.000 1.244 398 P CA 0.380 63.144 63.100 -0.559 0.000 0.793 398 P CB 0.929 32.221 31.700 -0.681 0.000 0.984 399 A N 0.485 123.466 122.820 0.268 0.000 1.903 399 A HA -0.046 4.271 4.320 -0.006 0.000 0.213 399 A C 0.469 178.364 177.584 0.519 0.000 1.185 399 A CA 1.258 53.583 52.037 0.480 0.000 0.628 399 A CB -0.961 18.494 19.000 0.757 0.000 0.830 399 A HN 0.592 nan 8.150 nan 0.000 0.446 400 Y N 1.980 122.463 120.300 0.303 0.000 2.342 400 Y HA 0.512 5.059 4.550 -0.006 0.000 0.338 400 Y C -2.728 173.208 175.900 0.061 0.000 0.965 400 Y CA -3.133 55.054 58.100 0.146 0.000 1.159 400 Y CB 1.625 40.073 38.460 -0.019 0.000 1.157 400 Y HN 0.103 nan 8.280 nan 0.000 0.486 401 P HA 0.128 nan 4.420 nan 0.000 0.280 401 P C -0.764 176.366 177.300 -0.284 0.000 1.272 401 P CA -0.587 62.205 63.100 -0.512 0.000 0.819 401 P CB 1.520 32.894 31.700 -0.544 0.000 1.122 402 S N -0.375 115.087 115.700 -0.397 0.000 2.533 402 S HA 0.216 4.682 4.470 -0.006 0.000 0.282 402 S C 1.836 176.306 174.600 -0.216 0.000 1.304 402 S CA 0.243 58.109 58.200 -0.556 0.000 1.063 402 S CB -0.624 62.058 63.200 -0.863 0.000 0.881 402 S HN 0.567 nan 8.310 nan 0.000 0.493 403 G N 3.385 112.191 108.800 0.010 0.000 2.459 403 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.217 403 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.217 403 G C 1.122 176.102 174.900 0.133 0.000 1.183 403 G CA 1.056 46.196 45.100 0.066 0.000 0.776 403 G HN 0.894 nan 8.290 nan 0.000 0.552 404 H N 0.927 120.173 119.070 0.294 0.000 2.319 404 H HA -0.021 4.531 4.556 -0.006 0.000 0.297 404 H C 2.889 178.268 175.328 0.085 0.000 1.097 404 H CA 1.845 58.112 56.048 0.366 0.000 1.285 404 H CB -0.376 29.557 29.762 0.284 0.000 1.368 404 H HN 0.393 nan 8.280 nan 0.000 0.495 405 A N -0.277 122.558 122.820 0.025 0.000 1.908 405 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 405 A C 2.456 179.918 177.584 -0.202 0.000 1.181 405 A CA 2.290 54.235 52.037 -0.154 0.000 0.627 405 A CB -0.949 17.913 19.000 -0.230 0.000 0.818 405 A HN 0.502 nan 8.150 nan 0.000 0.445 406 T N -0.494 113.926 114.554 -0.223 0.000 2.737 406 T HA -0.070 4.276 4.350 -0.006 0.000 0.265 406 T C 1.553 176.106 174.700 -0.245 0.000 1.038 406 T CA 1.494 63.433 62.100 -0.269 0.000 1.144 406 T CB -0.449 68.227 68.868 -0.320 0.000 0.866 406 T HN 0.358 nan 8.240 nan 0.000 0.434 407 F N 1.842 121.706 119.950 -0.144 0.000 2.095 407 F HA 0.036 4.559 4.527 -0.007 0.000 0.298 407 F C 2.722 178.186 175.800 -0.559 0.000 1.104 407 F CA 0.946 58.787 58.000 -0.266 0.000 1.232 407 F CB -1.291 37.626 39.000 -0.137 0.000 0.987 407 F HN 0.242 nan 8.300 nan 0.000 0.475 408 G N -0.526 108.033 108.800 -0.403 0.000 2.402 408 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.216 408 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.216 408 G C 2.076 176.819 174.900 -0.262 0.000 1.162 408 G CA 0.780 45.581 45.100 -0.499 0.000 0.777 408 G HN 0.533 nan 8.290 nan 0.000 0.539 409 G N 1.235 109.886 108.800 -0.248 0.000 2.491 409 G HA2 -0.034 3.922 3.960 -0.006 0.000 0.218 409 G HA3 -0.034 3.922 3.960 -0.006 0.000 0.218 409 G C 2.042 176.841 174.900 -0.168 0.000 1.180 409 G CA 1.773 46.738 45.100 -0.225 0.000 0.774 409 G HN 0.657 nan 8.290 nan 0.000 0.562 410 A N -0.209 122.496 122.820 -0.191 0.000 1.872 410 A HA 0.171 4.487 4.320 -0.006 0.000 0.214 410 A C 2.629 180.095 177.584 -0.198 0.000 1.187 410 A CA 1.760 53.704 52.037 -0.154 0.000 0.614 410 A CB -0.660 18.267 19.000 -0.122 0.000 0.826 410 A HN 0.258 nan 8.150 nan 0.000 0.442 411 V N -1.002 118.697 119.914 -0.358 0.000 2.261 411 V HA -0.236 3.880 4.120 -0.006 0.000 0.246 411 V C 2.332 178.152 176.094 -0.458 0.000 1.047 411 V CA 2.160 64.151 62.300 -0.516 0.000 1.015 411 V CB -0.968 30.315 31.823 -0.900 0.000 0.642 411 V HN 0.553 nan 8.190 nan 0.000 0.446 412 F N -0.175 119.673 119.950 -0.170 0.000 2.293 412 F HA -0.033 4.490 4.527 -0.006 0.000 0.297 412 F C 2.448 178.232 175.800 -0.025 0.000 1.089 412 F CA 1.162 59.099 58.000 -0.105 0.000 1.377 412 F CB -0.773 38.140 39.000 -0.145 0.000 1.051 412 F HN 0.141 nan 8.300 nan 0.000 0.511 413 Q N 0.308 120.172 119.800 0.106 0.000 2.119 413 Q HA -0.207 4.130 4.340 -0.006 0.000 0.201 413 Q C 2.139 178.165 176.000 0.043 0.000 0.972 413 Q CA 1.629 57.498 55.803 0.110 0.000 0.847 413 Q CB -0.388 28.397 28.738 0.078 0.000 0.903 413 Q HN 0.314 nan 8.270 nan 0.000 0.433 414 M N -1.002 118.590 119.600 -0.014 0.000 2.117 414 M HA -0.095 4.381 4.480 -0.006 0.000 0.262 414 M C 1.756 178.059 176.300 0.004 0.000 1.065 414 M CA 1.327 56.605 55.300 -0.036 0.000 1.114 414 M CB -0.456 32.110 32.600 -0.058 0.000 1.361 414 M HN 0.130 nan 8.290 nan 0.000 0.408 415 V N 0.180 120.131 119.914 0.063 0.000 2.332 415 V HA -0.316 3.800 4.120 -0.006 0.000 0.248 415 V C 2.409 178.712 176.094 0.349 0.000 1.055 415 V CA 2.167 64.602 62.300 0.225 0.000 1.038 415 V CB -0.703 31.275 31.823 0.258 0.000 0.651 415 V HN 0.475 nan 8.190 nan 0.000 0.450 416 R N -0.552 120.109 120.500 0.268 0.000 2.073 416 R HA -0.102 4.235 4.340 -0.006 0.000 0.234 416 R C 2.566 179.061 176.300 0.325 0.000 1.134 416 R CA 1.203 57.537 56.100 0.389 0.000 0.952 416 R CB -0.334 30.142 30.300 0.294 0.000 0.850 416 R HN 0.348 nan 8.270 nan 0.000 0.433 417 R N -0.310 120.170 120.500 -0.032 0.000 2.096 417 R HA -0.145 4.191 4.340 -0.006 0.000 0.235 417 R C 2.040 178.048 176.300 -0.486 0.000 1.127 417 R CA 1.331 57.126 56.100 -0.509 0.000 0.968 417 R CB -0.757 28.809 30.300 -1.223 0.000 0.861 417 R HN 0.346 nan 8.270 nan 0.000 0.440 418 Y N -0.034 120.067 120.300 -0.331 0.000 2.200 418 Y HA -0.208 4.337 4.550 -0.007 0.000 0.290 418 Y C 1.417 177.204 175.900 -0.188 0.000 1.137 418 Y CA 1.475 59.469 58.100 -0.175 0.000 1.163 418 Y CB -0.135 38.174 38.460 -0.251 0.000 0.988 418 Y HN -0.030 nan 8.280 nan 0.000 0.518 419 Y N -0.591 119.791 120.300 0.138 0.000 2.482 419 Y HA 0.108 4.655 4.550 -0.005 0.000 0.270 419 Y C 0.789 176.660 175.900 -0.048 0.000 1.152 419 Y CA -0.225 57.926 58.100 0.084 0.000 1.292 419 Y CB -0.451 38.135 38.460 0.210 0.000 1.070 419 Y HN -0.043 nan 8.280 nan 0.000 0.528 420 N N 0.801 119.433 118.700 -0.113 0.000 2.412 420 N HA 0.113 4.849 4.740 -0.006 0.000 0.258 420 N C 1.205 176.426 175.510 -0.481 0.000 1.236 420 N CA 1.675 54.249 53.050 -0.792 0.000 0.882 420 N CB 0.714 38.671 38.487 -0.884 0.000 1.066 420 N HN 0.579 nan 8.380 nan 0.000 0.465 421 G N 3.240 111.739 108.800 -0.502 0.000 2.317 421 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.227 421 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.227 421 G C 1.156 175.982 174.900 -0.123 0.000 1.042 421 G CA 0.594 45.543 45.100 -0.252 0.000 0.623 421 G HN 0.635 nan 8.290 nan 0.000 0.509 422 R N 0.245 120.703 120.500 -0.070 0.000 2.074 422 R HA 0.386 4.722 4.340 -0.006 0.000 0.218 422 R C 2.500 178.846 176.300 0.077 0.000 1.137 422 R CA 1.574 57.697 56.100 0.038 0.000 0.998 422 R CB -0.107 30.256 30.300 0.106 0.000 0.895 422 R HN 0.344 nan 8.270 nan 0.000 0.442 423 V N -0.277 119.690 119.914 0.089 0.000 2.725 423 V HA 0.288 4.405 4.120 -0.006 0.000 0.247 423 V C 1.020 177.187 176.094 0.122 0.000 1.058 423 V CA 1.146 63.459 62.300 0.022 0.000 1.080 423 V CB 0.691 32.369 31.823 -0.242 0.000 0.713 423 V HN 0.623 nan 8.190 nan 0.000 0.465 424 G N -0.473 108.437 108.800 0.183 0.000 2.427 424 G HA2 0.506 4.462 3.960 -0.006 0.000 0.306 424 G HA3 0.506 4.462 3.960 -0.006 0.000 0.306 424 G C -0.939 173.927 174.900 -0.057 0.000 1.280 424 G CA 0.244 45.461 45.100 0.195 0.000 0.837 424 G HN 0.194 nan 8.290 nan 0.000 0.482 425 T N -2.064 112.491 114.554 0.002 0.000 2.886 425 T HA 0.757 5.103 4.350 -0.006 0.000 0.292 425 T C -1.090 173.626 174.700 0.027 0.000 1.012 425 T CA -0.506 61.443 62.100 -0.252 0.000 0.982 425 T CB 1.588 70.347 68.868 -0.181 0.000 1.018 425 T HN 1.665 nan 8.240 nan 0.000 0.451 426 W N 0.771 122.027 121.300 -0.073 0.000 3.137 426 W HA 0.712 5.368 4.660 -0.005 0.000 0.324 426 W C -1.014 175.443 176.519 -0.104 0.000 1.253 426 W CA -1.298 55.985 57.345 -0.104 0.000 1.183 426 W CB 0.848 30.221 29.460 -0.145 0.000 1.424 426 W HN 0.438 nan 8.180 nan 0.000 0.566 427 K N 1.564 122.013 120.400 0.082 0.000 2.380 427 K HA -0.004 4.312 4.320 -0.006 0.000 0.267 427 K C 0.551 177.204 176.600 0.088 0.000 0.990 427 K CA -0.016 56.282 56.287 0.017 0.000 0.946 427 K CB 0.760 33.257 32.500 -0.004 0.000 0.937 427 K HN 0.562 nan 8.250 nan 0.000 0.491 428 D N 1.367 121.789 120.400 0.037 0.000 2.228 428 D HA -0.172 4.464 4.640 -0.006 0.000 0.203 428 D C 0.798 177.149 176.300 0.085 0.000 0.988 428 D CA 1.510 55.556 54.000 0.076 0.000 0.864 428 D CB 0.093 40.917 40.800 0.040 0.000 0.928 428 D HN 0.580 nan 8.370 nan 0.000 0.469 429 D N -0.787 119.618 120.400 0.008 0.000 2.501 429 D HA 0.076 4.712 4.640 -0.006 0.000 0.224 429 D C 0.104 176.202 176.300 -0.337 0.000 1.202 429 D CA -0.160 53.811 54.000 -0.048 0.000 0.829 429 D CB -0.096 40.743 40.800 0.066 0.000 1.023 429 D HN 0.101 nan 8.370 nan 0.000 0.499 430 E N 0.467 120.420 120.200 -0.413 0.000 2.320 430 E HA 0.456 4.802 4.350 -0.006 0.000 0.264 430 E C -2.697 173.373 176.600 -0.884 0.000 0.923 430 E CA -2.483 53.568 56.400 -0.582 0.000 0.796 430 E CB 1.745 31.304 29.700 -0.235 0.000 1.262 430 E HN -0.097 nan 8.360 nan 0.000 0.428 431 P HA -0.063 nan 4.420 nan 0.000 0.265 431 P C -0.887 176.023 177.300 -0.648 0.000 1.193 431 P CA 0.298 62.897 63.100 -0.834 0.000 0.765 431 P CB 0.441 31.869 31.700 -0.454 0.000 0.823 432 D N 2.178 122.049 120.400 -0.880 0.000 2.529 432 D HA 0.098 4.734 4.640 -0.006 0.000 0.273 432 D C 0.102 176.041 176.300 -0.601 0.000 1.197 432 D CA -0.413 52.793 54.000 -1.323 0.000 1.070 432 D CB 0.636 40.177 40.800 -2.098 0.000 1.134 432 D HN 0.311 nan 8.370 nan 0.000 0.590 433 N N -0.499 117.902 118.700 -0.500 0.000 2.433 433 N HA 0.110 4.847 4.740 -0.006 0.000 0.270 433 N C -0.393 175.022 175.510 -0.158 0.000 1.354 433 N CA -0.422 52.524 53.050 -0.174 0.000 0.889 433 N CB -0.341 38.141 38.487 -0.007 0.000 1.285 433 N HN 0.379 nan 8.380 nan 0.000 0.503 434 I N 1.344 121.745 120.570 -0.281 0.000 2.366 434 I HA 0.201 4.367 4.170 -0.006 0.000 0.302 434 I C 0.658 176.763 176.117 -0.020 0.000 1.194 434 I CA -0.423 60.727 61.300 -0.250 0.000 1.667 434 I CB -0.322 37.502 38.000 -0.292 0.000 1.501 434 I HN 0.159 nan 8.210 nan 0.000 0.776 435 A N 7.363 130.257 122.820 0.124 0.000 2.340 435 A HA 0.780 5.096 4.320 -0.006 0.000 0.268 435 A C -0.050 177.656 177.584 0.204 0.000 1.100 435 A CA -0.319 51.802 52.037 0.139 0.000 0.803 435 A CB 0.558 19.690 19.000 0.220 0.000 1.043 435 A HN 0.720 nan 8.150 nan 0.000 0.488 436 I N -1.638 118.983 120.570 0.084 0.000 2.969 436 I HA 0.726 4.892 4.170 -0.006 0.000 0.307 436 I C -1.439 174.778 176.117 0.166 0.000 1.149 436 I CA -0.972 60.409 61.300 0.135 0.000 1.008 436 I CB 2.572 40.661 38.000 0.148 0.000 1.232 436 I HN 0.444 nan 8.210 nan 0.000 0.435 437 D N 4.163 124.691 120.400 0.213 0.000 2.531 437 D HA 0.468 5.104 4.640 -0.006 0.000 0.244 437 D C -0.145 176.264 176.300 0.181 0.000 1.090 437 D CA -0.430 53.718 54.000 0.247 0.000 0.989 437 D CB 2.247 43.180 40.800 0.222 0.000 1.433 437 D HN 0.857 nan 8.370 nan 0.000 0.492 438 M N -0.689 119.008 119.600 0.161 0.000 2.461 438 M HA -0.262 4.215 4.480 -0.006 0.000 0.203 438 M C -0.269 176.126 176.300 0.157 0.000 0.428 438 M CA 0.438 55.816 55.300 0.130 0.000 0.509 438 M CB -1.321 31.335 32.600 0.093 0.000 1.851 438 M HN 0.290 nan 8.290 nan 0.000 0.834 439 M N 1.468 121.203 119.600 0.226 0.000 2.084 439 M HA 0.563 5.039 4.480 -0.006 0.000 0.351 439 M C -0.673 175.842 176.300 0.357 0.000 1.240 439 M CA 0.034 55.508 55.300 0.290 0.000 1.083 439 M CB 0.528 33.363 32.600 0.391 0.000 1.593 439 M HN 0.251 nan 8.290 nan 0.000 0.463 440 I N 2.833 123.555 120.570 0.253 0.000 2.404 440 I HA 0.357 4.523 4.170 -0.006 0.000 0.293 440 I C -0.070 176.086 176.117 0.066 0.000 0.992 440 I CA -0.721 60.693 61.300 0.191 0.000 1.149 440 I CB 1.985 40.045 38.000 0.099 0.000 1.315 440 I HN 0.624 nan 8.210 nan 0.000 0.446 441 S N 3.938 119.491 115.700 -0.245 0.000 2.562 441 S HA 0.197 4.663 4.470 -0.006 0.000 0.275 441 S C 0.901 175.270 174.600 -0.384 0.000 1.281 441 S CA -0.434 57.339 58.200 -0.711 0.000 1.045 441 S CB 0.898 63.226 63.200 -1.454 0.000 0.962 441 S HN 0.669 nan 8.310 nan 0.000 0.503 442 E N 2.138 122.127 120.200 -0.351 0.000 2.472 442 E HA -0.071 4.275 4.350 -0.006 0.000 0.200 442 E C 1.085 177.438 176.600 -0.411 0.000 1.046 442 E CA 0.477 56.672 56.400 -0.342 0.000 0.871 442 E CB 0.157 29.645 29.700 -0.354 0.000 0.806 442 E HN 0.636 nan 8.360 nan 0.000 0.533 443 E N -0.067 119.847 120.200 -0.476 0.000 2.358 443 E HA -0.019 4.328 4.350 -0.006 0.000 0.195 443 E C 0.540 177.012 176.600 -0.212 0.000 1.010 443 E CA 0.637 56.827 56.400 -0.351 0.000 0.856 443 E CB 0.430 29.930 29.700 -0.332 0.000 0.795 443 E HN 0.257 nan 8.360 nan 0.000 0.504 444 L N 2.052 123.166 121.223 -0.182 0.000 2.472 444 L HA 0.189 4.525 4.340 -0.006 0.000 0.256 444 L C 0.169 177.011 176.870 -0.047 0.000 1.560 444 L CA -0.309 54.485 54.840 -0.077 0.000 0.805 444 L CB 0.487 42.544 42.059 -0.005 0.000 1.017 444 L HN -0.067 nan 8.230 nan 0.000 0.519 445 N N -0.448 118.212 118.700 -0.066 0.000 2.143 445 N HA 0.130 4.866 4.740 -0.006 0.000 0.222 445 N C 1.009 176.501 175.510 -0.029 0.000 1.264 445 N CA 0.388 53.412 53.050 -0.044 0.000 0.897 445 N CB 1.137 39.582 38.487 -0.070 0.000 1.092 445 N HN 0.322 nan 8.380 nan 0.000 0.516 446 G N -0.397 108.385 108.800 -0.029 0.000 2.148 446 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.254 446 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.254 446 G C 0.398 175.282 174.900 -0.026 0.000 0.981 446 G CA 0.664 45.752 45.100 -0.020 0.000 0.670 446 G HN 0.314 nan 8.290 nan 0.000 0.528 447 V N -0.564 119.326 119.914 -0.040 0.000 3.161 447 V HA 0.229 4.345 4.120 -0.006 0.000 0.221 447 V C 1.380 177.444 176.094 -0.050 0.000 1.296 447 V CA 0.631 62.907 62.300 -0.040 0.000 1.306 447 V CB -0.201 31.597 31.823 -0.041 0.000 1.171 447 V HN 0.301 nan 8.190 nan 0.000 0.513 448 N N 2.482 121.137 118.700 -0.076 0.000 2.371 448 N HA 0.359 5.096 4.740 -0.006 0.000 0.243 448 N C -0.064 175.401 175.510 -0.076 0.000 1.287 448 N CA 0.176 53.171 53.050 -0.092 0.000 0.911 448 N CB 0.314 38.712 38.487 -0.148 0.000 1.142 448 N HN 0.552 nan 8.380 nan 0.000 0.451 449 R N -1.096 119.361 120.500 -0.072 0.000 2.690 449 R HA 0.352 4.689 4.340 -0.006 0.000 0.269 449 R C -1.968 174.306 176.300 -0.044 0.000 1.037 449 R CA -0.832 55.239 56.100 -0.048 0.000 0.877 449 R CB 0.862 31.146 30.300 -0.026 0.000 1.255 449 R HN 0.231 nan 8.270 nan 0.000 0.467 450 D N 2.587 122.967 120.400 -0.032 0.000 2.380 450 D HA 0.274 4.910 4.640 -0.006 0.000 0.230 450 D C 0.076 176.371 176.300 -0.008 0.000 1.154 450 D CA -0.202 53.785 54.000 -0.022 0.000 0.859 450 D CB 1.286 42.072 40.800 -0.023 0.000 1.045 450 D HN 0.277 nan 8.370 nan 0.000 0.495 451 L N 2.056 123.281 121.223 0.004 0.000 2.436 451 L HA 0.252 4.588 4.340 -0.006 0.000 0.265 451 L C 2.053 178.930 176.870 0.011 0.000 1.168 451 L CA -0.514 54.335 54.840 0.015 0.000 0.815 451 L CB 1.136 43.219 42.059 0.041 0.000 1.109 451 L HN 0.177 nan 8.230 nan 0.000 0.462 452 R N 0.728 121.233 120.500 0.008 0.000 2.240 452 R HA 0.020 4.357 4.340 -0.006 0.000 0.203 452 R C -0.081 176.222 176.300 0.005 0.000 1.011 452 R CA 0.335 56.437 56.100 0.003 0.000 1.007 452 R CB 0.146 30.446 30.300 -0.001 0.000 0.911 452 R HN 0.618 nan 8.270 nan 0.000 0.468 453 Q N 0.006 119.812 119.800 0.010 0.000 2.565 453 Q HA 0.444 4.780 4.340 -0.006 0.000 0.294 453 Q C -3.133 172.880 176.000 0.021 0.000 1.005 453 Q CA -2.883 52.925 55.803 0.008 0.000 0.771 453 Q CB 0.878 29.614 28.738 -0.003 0.000 1.486 453 Q HN -0.273 nan 8.270 nan 0.000 0.422 454 P HA -0.015 nan 4.420 nan 0.000 0.267 454 P C -0.782 176.551 177.300 0.055 0.000 1.200 454 P CA 0.044 63.167 63.100 0.039 0.000 0.772 454 P CB -0.027 31.684 31.700 0.018 0.000 0.855 455 Y N 2.484 122.767 120.300 -0.027 0.000 2.810 455 Y HA -0.005 4.541 4.550 -0.006 0.000 0.332 455 Y C 0.381 176.265 175.900 -0.028 0.000 1.243 455 Y CA 0.166 58.248 58.100 -0.030 0.000 1.537 455 Y CB -0.091 38.348 38.460 -0.036 0.000 1.265 455 Y HN 0.271 nan 8.280 nan 0.000 0.572 456 D N 8.774 128.735 120.400 -0.733 0.000 2.412 456 D HA 0.238 4.874 4.640 -0.006 0.000 0.224 456 D C -2.089 173.587 176.300 -1.040 0.000 1.093 456 D CA -2.595 51.020 54.000 -0.642 0.000 0.850 456 D CB 1.381 41.984 40.800 -0.328 0.000 1.046 456 D HN 0.401 nan 8.370 nan 0.000 0.507 457 P HA -0.030 nan 4.420 nan 0.000 0.242 457 P C 0.813 177.989 177.300 -0.206 0.000 1.197 457 P CA 0.573 63.394 63.100 -0.465 0.000 0.765 457 P CB 0.016 31.646 31.700 -0.118 0.000 0.936 458 T N -4.193 110.233 114.554 -0.214 0.000 3.069 458 T HA 0.511 4.857 4.350 -0.006 0.000 0.252 458 T C 0.685 175.327 174.700 -0.097 0.000 1.053 458 T CA -0.239 61.793 62.100 -0.115 0.000 0.964 458 T CB -0.000 68.812 68.868 -0.093 0.000 1.005 458 T HN 0.043 nan 8.240 nan 0.000 0.532 459 A N 2.034 124.775 122.820 -0.130 0.000 2.401 459 A HA 0.820 5.136 4.320 -0.006 0.000 0.310 459 A C -3.009 174.554 177.584 -0.035 0.000 1.075 459 A CA -2.281 49.708 52.037 -0.080 0.000 0.746 459 A CB 1.182 20.127 19.000 -0.092 0.000 1.277 459 A HN 0.152 nan 8.150 nan 0.000 0.425 460 P HA 0.095 nan 4.420 nan 0.000 0.269 460 P C 0.878 178.200 177.300 0.036 0.000 1.209 460 P CA -0.204 62.908 63.100 0.020 0.000 0.776 460 P CB 0.509 32.213 31.700 0.006 0.000 0.876 461 I N 2.409 123.019 120.570 0.066 0.000 2.361 461 I HA -0.245 3.921 4.170 -0.006 0.000 0.251 461 I C 1.598 177.734 176.117 0.032 0.000 1.133 461 I CA 1.785 63.131 61.300 0.077 0.000 1.413 461 I CB -0.663 37.372 38.000 0.059 0.000 1.073 461 I HN 0.324 nan 8.210 nan 0.000 0.424 462 E N 0.184 120.391 120.200 0.013 0.000 2.338 462 E HA -0.168 4.178 4.350 -0.006 0.000 0.197 462 E C 1.117 177.716 176.600 -0.000 0.000 1.007 462 E CA 1.007 57.408 56.400 0.002 0.000 0.849 462 E CB -0.197 29.501 29.700 -0.003 0.000 0.774 462 E HN 0.477 nan 8.360 nan 0.000 0.506 463 D N 0.193 120.592 120.400 -0.000 0.000 2.328 463 D HA 0.028 4.664 4.640 -0.006 0.000 0.221 463 D C -0.311 175.982 176.300 -0.011 0.000 1.072 463 D CA 0.287 54.282 54.000 -0.009 0.000 0.850 463 D CB 0.194 40.985 40.800 -0.015 0.000 0.922 463 D HN 0.199 nan 8.370 nan 0.000 0.516 464 Q N 0.913 120.712 119.800 -0.001 0.000 2.333 464 Q HA 0.377 4.713 4.340 -0.006 0.000 0.268 464 Q C -2.544 173.459 176.000 0.004 0.000 1.007 464 Q CA -2.038 53.765 55.803 0.000 0.000 0.810 464 Q CB 2.141 30.890 28.738 0.018 0.000 1.264 464 Q HN -0.115 nan 8.270 nan 0.000 0.452 465 P HA 0.113 nan 4.420 nan 0.000 0.262 465 P C -0.301 177.000 177.300 0.002 0.000 1.182 465 P CA 0.358 63.456 63.100 -0.002 0.000 0.761 465 P CB 0.655 32.352 31.700 -0.005 0.000 0.795 466 G N 1.852 110.651 108.800 -0.002 0.000 2.349 466 G HA2 0.366 4.322 3.960 -0.006 0.000 0.294 466 G HA3 0.366 4.322 3.960 -0.006 0.000 0.294 466 G C -1.628 173.267 174.900 -0.008 0.000 1.380 466 G CA -0.781 44.317 45.100 -0.003 0.000 0.811 466 G HN 0.369 nan 8.290 nan 0.000 0.519 467 I N 1.239 121.802 120.570 -0.012 0.000 2.312 467 I HA 0.279 4.445 4.170 -0.006 0.000 0.291 467 I C 0.432 176.537 176.117 -0.021 0.000 1.031 467 I CA -0.735 60.556 61.300 -0.015 0.000 1.293 467 I CB 1.407 39.397 38.000 -0.016 0.000 1.403 467 I HN 0.118 nan 8.210 nan 0.000 0.484 468 V N 7.253 127.155 119.914 -0.019 0.000 2.637 468 V HA 0.141 4.257 4.120 -0.006 0.000 0.296 468 V C 0.805 176.883 176.094 -0.028 0.000 1.046 468 V CA -0.606 61.680 62.300 -0.024 0.000 1.066 468 V CB 0.432 32.244 31.823 -0.019 0.000 0.968 468 V HN 0.607 nan 8.190 nan 0.000 0.483 469 R N 2.774 123.250 120.500 -0.040 0.000 2.401 469 R HA 0.207 4.543 4.340 -0.006 0.000 0.299 469 R C 0.285 176.568 176.300 -0.028 0.000 1.064 469 R CA -0.127 55.947 56.100 -0.043 0.000 1.000 469 R CB 0.313 30.572 30.300 -0.069 0.000 0.973 469 R HN 0.720 nan 8.270 nan 0.000 0.438 470 T N 3.498 118.044 114.554 -0.015 0.000 2.934 470 T HA -0.029 4.317 4.350 -0.006 0.000 0.306 470 T C 0.833 175.539 174.700 0.011 0.000 1.042 470 T CA 0.197 62.299 62.100 0.003 0.000 1.145 470 T CB 0.409 69.287 68.868 0.017 0.000 0.982 470 T HN 0.281 nan 8.240 nan 0.000 0.544 471 R N 3.380 123.891 120.500 0.018 0.000 2.248 471 R HA 0.333 4.669 4.340 -0.006 0.000 0.328 471 R C -0.701 175.637 176.300 0.062 0.000 1.067 471 R CA -0.149 55.969 56.100 0.030 0.000 0.924 471 R CB -0.054 30.259 30.300 0.021 0.000 1.013 471 R HN 0.598 nan 8.270 nan 0.000 0.454 472 I N 5.715 126.341 120.570 0.094 0.000 2.411 472 I HA 0.207 4.373 4.170 -0.006 0.000 0.284 472 I C -0.621 175.598 176.117 0.171 0.000 1.012 472 I CA -1.044 60.340 61.300 0.140 0.000 1.119 472 I CB 1.972 40.069 38.000 0.161 0.000 1.261 472 I HN 0.303 nan 8.210 nan 0.000 0.448 473 V N 6.818 126.813 119.914 0.136 0.000 2.383 473 V HA 0.455 4.571 4.120 -0.006 0.000 0.275 473 V C 0.287 176.453 176.094 0.120 0.000 1.036 473 V CA -0.649 61.733 62.300 0.137 0.000 0.889 473 V CB 1.078 32.957 31.823 0.093 0.000 0.985 473 V HN 0.600 nan 8.190 nan 0.000 0.459 474 R N 2.211 122.794 120.500 0.139 0.000 2.664 474 R HA 0.536 4.872 4.340 -0.006 0.000 0.286 474 R C -0.779 175.529 176.300 0.013 0.000 0.967 474 R CA -0.867 55.225 56.100 -0.014 0.000 0.933 474 R CB 2.062 32.232 30.300 -0.218 0.000 1.146 474 R HN 0.915 nan 8.270 nan 0.000 0.468 475 H N 0.673 119.610 119.070 -0.222 0.000 2.569 475 H HA 0.574 5.126 4.556 -0.006 0.000 0.357 475 H C -1.311 173.791 175.328 -0.377 0.000 1.153 475 H CA -0.422 55.548 56.048 -0.130 0.000 1.193 475 H CB 0.889 30.615 29.762 -0.059 0.000 1.602 475 H HN 0.361 nan 8.280 nan 0.000 0.523 476 F N 2.045 121.592 119.950 -0.672 0.000 2.563 476 F HA 0.211 4.735 4.527 -0.006 0.000 0.316 476 F C 0.650 176.064 175.800 -0.644 0.000 1.076 476 F CA -0.752 56.978 58.000 -0.450 0.000 0.921 476 F CB 2.088 40.988 39.000 -0.167 0.000 1.209 476 F HN 0.605 nan 8.300 nan 0.000 0.462 477 D N 0.240 120.606 120.400 -0.057 0.000 2.249 477 D HA 0.029 4.665 4.640 -0.006 0.000 0.205 477 D C 0.294 176.605 176.300 0.018 0.000 0.962 477 D CA 1.037 55.062 54.000 0.042 0.000 0.860 477 D CB 0.342 41.210 40.800 0.112 0.000 0.955 477 D HN 0.426 nan 8.370 nan 0.000 0.505 478 S N -1.870 113.837 115.700 0.012 0.000 2.587 478 S HA 0.590 5.056 4.470 -0.006 0.000 0.269 478 S C 0.560 175.100 174.600 -0.101 0.000 1.154 478 S CA -0.299 57.862 58.200 -0.064 0.000 0.824 478 S CB 1.604 64.770 63.200 -0.058 0.000 1.118 478 S HN -0.063 nan 8.310 nan 0.000 0.462 479 A N 0.714 123.444 122.820 -0.151 0.000 2.015 479 A HA 0.055 4.371 4.320 -0.006 0.000 0.219 479 A C 1.644 179.160 177.584 -0.114 0.000 1.163 479 A CA 1.051 52.972 52.037 -0.192 0.000 0.646 479 A CB -1.030 17.951 19.000 -0.031 0.000 0.806 479 A HN 0.895 nan 8.150 nan 0.000 0.448 480 W N 0.544 121.706 121.300 -0.230 0.000 2.358 480 W HA -0.186 4.470 4.660 -0.007 0.000 0.303 480 W C 2.099 178.575 176.519 -0.073 0.000 1.208 480 W CA 1.836 59.104 57.345 -0.129 0.000 1.274 480 W CB -0.006 29.370 29.460 -0.140 0.000 1.138 480 W HN 0.606 nan 8.180 nan 0.000 0.515 481 E N 0.365 120.612 120.200 0.079 0.000 2.047 481 E HA -0.236 4.110 4.350 -0.006 0.000 0.191 481 E C 2.358 178.932 176.600 -0.044 0.000 0.987 481 E CA 1.426 57.889 56.400 0.105 0.000 0.799 481 E CB -0.527 29.309 29.700 0.227 0.000 0.752 481 E HN 0.253 nan 8.360 nan 0.000 0.449 482 L N 0.532 121.551 121.223 -0.341 0.000 2.013 482 L HA -0.251 4.085 4.340 -0.006 0.000 0.212 482 L C 2.881 179.262 176.870 -0.816 0.000 1.073 482 L CA 1.596 55.985 54.840 -0.751 0.000 0.753 482 L CB -0.453 40.789 42.059 -1.362 0.000 0.890 482 L HN 0.345 nan 8.230 nan 0.000 0.432 483 M N -1.016 118.201 119.600 -0.639 0.000 2.117 483 M HA -0.263 4.213 4.480 -0.006 0.000 0.262 483 M C 2.336 178.410 176.300 -0.377 0.000 1.065 483 M CA 1.935 57.000 55.300 -0.392 0.000 1.114 483 M CB -0.142 32.281 32.600 -0.295 0.000 1.361 483 M HN 0.216 nan 8.290 nan 0.000 0.408 484 F N 1.003 120.687 119.950 -0.443 0.000 2.084 484 F HA -0.184 4.339 4.527 -0.007 0.000 0.296 484 F C 2.278 177.866 175.800 -0.353 0.000 1.111 484 F CA 2.220 60.021 58.000 -0.331 0.000 1.224 484 F CB -0.628 38.215 39.000 -0.260 0.000 0.991 484 F HN 0.260 nan 8.300 nan 0.000 0.471 485 E N -0.046 119.861 120.200 -0.488 0.000 2.072 485 E HA -0.284 4.062 4.350 -0.006 0.000 0.191 485 E C 2.061 178.132 176.600 -0.882 0.000 0.985 485 E CA 1.246 57.315 56.400 -0.552 0.000 0.801 485 E CB -0.386 29.339 29.700 0.041 0.000 0.750 485 E HN 0.483 nan 8.360 nan 0.000 0.452 486 N N 0.355 118.214 118.700 -1.402 0.000 2.094 486 N HA -0.213 4.523 4.740 -0.006 0.000 0.191 486 N C 1.591 176.746 175.510 -0.591 0.000 1.023 486 N CA 1.997 54.183 53.050 -1.440 0.000 0.857 486 N CB -0.238 37.508 38.487 -1.235 0.000 1.013 486 N HN 0.222 nan 8.380 nan 0.000 0.426 487 A N 0.845 123.348 122.820 -0.528 0.000 1.873 487 A HA -0.041 4.276 4.320 -0.006 0.000 0.215 487 A C 2.285 179.610 177.584 -0.432 0.000 1.186 487 A CA 1.517 53.324 52.037 -0.383 0.000 0.616 487 A CB -1.014 17.779 19.000 -0.344 0.000 0.823 487 A HN 0.584 nan 8.150 nan 0.000 0.442 488 I N -1.089 119.094 120.570 -0.645 0.000 2.830 488 I HA -0.110 4.056 4.170 -0.006 0.000 0.263 488 I C 2.187 177.852 176.117 -0.754 0.000 1.230 488 I CA 1.521 62.367 61.300 -0.758 0.000 1.480 488 I CB -0.558 36.754 38.000 -1.148 0.000 1.095 488 I HN 0.313 nan 8.210 nan 0.000 0.455 489 S N 2.286 117.720 115.700 -0.444 0.000 2.392 489 S HA -0.210 4.257 4.470 -0.006 0.000 0.232 489 S C 2.079 176.598 174.600 -0.135 0.000 1.041 489 S CA 1.058 59.190 58.200 -0.115 0.000 1.026 489 S CB -0.550 62.720 63.200 0.117 0.000 0.845 489 S HN 0.520 nan 8.310 nan 0.000 0.465 490 R N 1.048 121.431 120.500 -0.195 0.000 2.189 490 R HA 0.284 4.620 4.340 -0.006 0.000 0.218 490 R C 2.233 178.463 176.300 -0.117 0.000 1.074 490 R CA 0.857 56.890 56.100 -0.113 0.000 0.991 490 R CB -1.016 29.296 30.300 0.020 0.000 0.883 490 R HN 0.547 nan 8.270 nan 0.000 0.457 491 I N 0.173 120.605 120.570 -0.231 0.000 2.252 491 I HA -0.217 3.949 4.170 -0.006 0.000 0.245 491 I C 1.666 177.739 176.117 -0.074 0.000 1.102 491 I CA 1.128 62.307 61.300 -0.202 0.000 1.385 491 I CB -0.297 37.526 38.000 -0.294 0.000 1.064 491 I HN -0.077 nan 8.210 nan 0.000 0.414 492 F N 0.758 120.695 119.950 -0.022 0.000 2.234 492 F HA -0.116 4.407 4.527 -0.006 0.000 0.299 492 F C 2.201 177.971 175.800 -0.050 0.000 1.087 492 F CA 1.037 59.024 58.000 -0.021 0.000 1.340 492 F CB -1.006 37.966 39.000 -0.046 0.000 1.031 492 F HN -0.013 nan 8.300 nan 0.000 0.500 493 L N -0.776 120.492 121.223 0.075 0.000 2.478 493 L HA 0.124 4.460 4.340 -0.006 0.000 0.223 493 L C 1.879 178.687 176.870 -0.103 0.000 1.140 493 L CA 0.818 55.631 54.840 -0.044 0.000 0.842 493 L CB -1.003 40.989 42.059 -0.111 0.000 0.953 493 L HN 0.393 nan 8.230 nan 0.000 0.452 494 G N 0.307 109.071 108.800 -0.061 0.000 2.143 494 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.248 494 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.248 494 G C 0.791 175.573 174.900 -0.197 0.000 0.991 494 G CA 0.522 45.586 45.100 -0.060 0.000 0.689 494 G HN 0.340 nan 8.290 nan 0.000 0.522 495 V N -4.054 115.702 119.914 -0.263 0.000 3.650 495 V HA 0.463 4.579 4.120 -0.006 0.000 0.271 495 V C 0.737 176.452 176.094 -0.633 0.000 1.281 495 V CA 0.705 62.755 62.300 -0.417 0.000 1.120 495 V CB -0.032 31.535 31.823 -0.426 0.000 0.856 495 V HN 0.425 nan 8.190 nan 0.000 0.443 496 H N -1.348 117.568 119.070 -0.256 0.000 2.851 496 H HA 0.391 4.943 4.556 -0.006 0.000 0.372 496 H C -1.377 173.748 175.328 -0.337 0.000 1.158 496 H CA -1.209 54.694 56.048 -0.242 0.000 1.159 496 H CB 1.309 30.998 29.762 -0.122 0.000 1.757 496 H HN 0.375 nan 8.280 nan 0.000 0.546 497 W N 3.032 124.298 121.300 -0.056 0.000 2.137 497 W HA 0.124 4.780 4.660 -0.007 0.000 0.344 497 W C 2.033 178.282 176.519 -0.450 0.000 1.286 497 W CA -0.534 56.560 57.345 -0.419 0.000 1.240 497 W CB 0.980 29.827 29.460 -1.021 0.000 1.141 497 W HN 0.657 nan 8.180 nan 0.000 0.579 498 R N 0.972 121.365 120.500 -0.179 0.000 2.103 498 R HA -0.245 4.091 4.340 -0.006 0.000 0.242 498 R C 1.473 177.747 176.300 -0.043 0.000 1.142 498 R CA 2.093 58.137 56.100 -0.093 0.000 0.960 498 R CB -1.278 29.005 30.300 -0.027 0.000 0.858 498 R HN 0.635 nan 8.270 nan 0.000 0.439 499 F N 0.912 120.962 119.950 0.168 0.000 2.748 499 F HA 0.225 4.748 4.527 -0.007 0.000 0.299 499 F C 0.930 176.860 175.800 0.218 0.000 1.154 499 F CA -0.166 57.910 58.000 0.127 0.000 1.446 499 F CB -0.313 38.700 39.000 0.021 0.000 1.112 499 F HN -0.169 nan 8.300 nan 0.000 0.584 500 D N 1.349 121.877 120.400 0.214 0.000 2.219 500 D HA -0.043 4.593 4.640 -0.006 0.000 0.205 500 D C 2.253 178.509 176.300 -0.074 0.000 0.970 500 D CA 1.359 55.463 54.000 0.174 0.000 0.851 500 D CB -0.156 40.713 40.800 0.116 0.000 0.943 500 D HN 0.441 nan 8.370 nan 0.000 0.488 501 A N 0.046 122.828 122.820 -0.063 0.000 1.871 501 A HA 0.545 4.862 4.320 -0.006 0.000 0.211 501 A C 1.065 178.610 177.584 -0.064 0.000 1.207 501 A CA 1.264 53.229 52.037 -0.120 0.000 0.620 501 A CB 0.212 19.136 19.000 -0.127 0.000 0.860 501 A HN 0.246 nan 8.150 nan 0.000 0.450 502 A N -2.759 120.092 122.820 0.052 0.000 2.515 502 A HA 0.622 4.938 4.320 -0.006 0.000 0.292 502 A C -0.253 177.432 177.584 0.169 0.000 1.065 502 A CA -0.191 51.919 52.037 0.122 0.000 0.641 502 A CB -0.433 18.712 19.000 0.242 0.000 1.306 502 A HN 1.677 nan 8.150 nan 0.000 0.441 503 A N 0.214 123.139 122.820 0.174 0.000 2.546 503 A HA 0.511 4.827 4.320 -0.006 0.000 0.243 503 A C 1.510 179.141 177.584 0.077 0.000 1.063 503 A CA 0.756 52.877 52.037 0.140 0.000 0.757 503 A CB -0.334 18.739 19.000 0.123 0.000 0.991 503 A HN 2.377 nan 8.150 nan 0.000 0.503 504 A N 2.573 125.411 122.820 0.030 0.000 1.948 504 A HA -0.210 4.106 4.320 -0.006 0.000 0.220 504 A C 2.160 179.518 177.584 -0.377 0.000 1.177 504 A CA 1.905 53.812 52.037 -0.216 0.000 0.636 504 A CB -0.453 18.375 19.000 -0.287 0.000 0.815 504 A HN 0.956 nan 8.150 nan 0.000 0.449 505 R N -0.521 119.921 120.500 -0.096 0.000 2.159 505 R HA -0.173 4.164 4.340 -0.006 0.000 0.237 505 R C 0.673 176.980 176.300 0.012 0.000 1.131 505 R CA 1.788 57.918 56.100 0.051 0.000 0.982 505 R CB -0.226 30.168 30.300 0.156 0.000 0.868 505 R HN 0.454 nan 8.270 nan 0.000 0.453 506 D N -0.351 120.049 120.400 0.001 0.000 2.333 506 D HA -0.015 4.621 4.640 -0.006 0.000 0.208 506 D C 1.567 177.833 176.300 -0.056 0.000 0.984 506 D CA 0.920 54.905 54.000 -0.024 0.000 0.873 506 D CB 0.338 41.140 40.800 0.004 0.000 0.935 506 D HN 0.553 nan 8.370 nan 0.000 0.521 507 I N -3.606 116.963 120.570 -0.002 0.000 4.471 507 I HA 0.209 4.375 4.170 -0.006 0.000 0.326 507 I C 0.361 176.542 176.117 0.106 0.000 1.300 507 I CA -0.162 61.211 61.300 0.122 0.000 1.237 507 I CB 0.437 38.644 38.000 0.345 0.000 1.195 507 I HN -0.279 nan 8.210 nan 0.000 0.427 508 L N 1.799 122.950 121.223 -0.120 0.000 2.331 508 L HA 0.533 4.869 4.340 -0.006 0.000 0.268 508 L C -0.295 176.563 176.870 -0.020 0.000 1.015 508 L CA -1.097 53.618 54.840 -0.208 0.000 0.807 508 L CB 2.030 43.771 42.059 -0.530 0.000 1.293 508 L HN -0.052 nan 8.230 nan 0.000 0.451 509 I N 2.915 123.532 120.570 0.078 0.000 2.325 509 I HA 0.263 4.429 4.170 -0.006 0.000 0.291 509 I C -2.014 174.270 176.117 0.278 0.000 1.019 509 I CA -1.947 59.442 61.300 0.147 0.000 1.302 509 I CB 1.049 39.100 38.000 0.086 0.000 1.401 509 I HN 0.235 nan 8.210 nan 0.000 0.485 510 P HA 0.215 nan 4.420 nan 0.000 0.274 510 P C -0.231 177.066 177.300 -0.005 0.000 1.246 510 P CA -0.031 63.132 63.100 0.105 0.000 0.795 510 P CB 1.053 32.800 31.700 0.078 0.000 1.006 511 T N -3.982 110.505 114.554 -0.111 0.000 2.807 511 T HA 0.353 4.700 4.350 -0.006 0.000 0.277 511 T C 1.204 175.856 174.700 -0.080 0.000 1.006 511 T CA -0.063 61.991 62.100 -0.076 0.000 1.006 511 T CB 0.051 68.871 68.868 -0.080 0.000 1.274 511 T HN 0.433 nan 8.240 nan 0.000 0.569 512 T N -1.649 112.872 114.554 -0.055 0.000 3.160 512 T HA 0.172 4.518 4.350 -0.006 0.000 0.257 512 T C 0.576 175.241 174.700 -0.059 0.000 1.147 512 T CA 0.103 62.175 62.100 -0.046 0.000 1.064 512 T CB -0.720 68.131 68.868 -0.028 0.000 0.949 512 T HN 0.628 nan 8.240 nan 0.000 0.526 513 T N 2.641 117.146 114.554 -0.082 0.000 2.749 513 T HA 0.338 4.684 4.350 -0.006 0.000 0.287 513 T C -0.210 174.407 174.700 -0.138 0.000 0.970 513 T CA -0.762 61.286 62.100 -0.087 0.000 0.980 513 T CB 1.635 70.460 68.868 -0.071 0.000 0.924 513 T HN 0.269 nan 8.240 nan 0.000 0.456 514 K N 2.791 123.128 120.400 -0.105 0.000 2.447 514 K HA -0.030 4.286 4.320 -0.006 0.000 0.281 514 K C 0.016 176.528 176.600 -0.146 0.000 1.031 514 K CA 0.269 56.487 56.287 -0.116 0.000 1.019 514 K CB 0.157 32.623 32.500 -0.058 0.000 0.918 514 K HN 0.628 nan 8.250 nan 0.000 0.476 515 D N 0.764 121.024 120.400 -0.233 0.000 3.028 515 D HA -0.156 4.480 4.640 -0.006 0.000 0.207 515 D C -0.735 175.406 176.300 -0.265 0.000 1.100 515 D CA 0.859 54.757 54.000 -0.170 0.000 0.995 515 D CB -1.019 39.792 40.800 0.018 0.000 1.108 515 D HN 0.217 nan 8.370 nan 0.000 0.421 516 V N 1.320 120.981 119.914 -0.423 0.000 2.384 516 V HA 0.417 4.533 4.120 -0.006 0.000 0.287 516 V C 0.085 175.895 176.094 -0.473 0.000 1.020 516 V CA -0.629 61.508 62.300 -0.273 0.000 0.850 516 V CB 1.141 32.894 31.823 -0.117 0.000 0.987 516 V HN -0.034 nan 8.190 nan 0.000 0.436 517 Y N 2.006 122.306 120.300 0.000 0.000 2.534 517 Y HA 0.719 5.265 4.550 -0.006 0.000 0.329 517 Y C 0.754 176.639 175.900 -0.025 0.000 1.154 517 Y CA -0.676 57.414 58.100 -0.017 0.000 1.192 517 Y CB 1.239 39.678 38.460 -0.034 0.000 1.275 517 Y HN 0.687 nan 8.280 nan 0.000 0.491 518 A N 1.205 124.103 122.820 0.131 0.000 2.407 518 A HA 0.543 4.859 4.320 -0.006 0.000 0.248 518 A C -0.366 177.241 177.584 0.039 0.000 1.082 518 A CA -0.270 51.803 52.037 0.059 0.000 0.785 518 A CB -0.266 18.766 19.000 0.054 0.000 1.020 518 A HN 0.743 nan 8.150 nan 0.000 0.489 519 V N 0.185 120.118 119.914 0.031 0.000 3.001 519 V HA 0.728 4.844 4.120 -0.006 0.000 0.314 519 V C -0.268 175.847 176.094 0.035 0.000 1.099 519 V CA -0.669 61.649 62.300 0.029 0.000 0.989 519 V CB 1.734 33.575 31.823 0.030 0.000 1.040 519 V HN 0.978 nan 8.190 nan 0.000 0.434 520 D N 0.851 121.277 120.400 0.043 0.000 2.398 520 D HA 0.066 4.702 4.640 -0.006 0.000 0.264 520 D C 1.046 177.367 176.300 0.035 0.000 1.263 520 D CA 0.193 54.219 54.000 0.043 0.000 1.037 520 D CB 0.074 40.907 40.800 0.055 0.000 1.101 520 D HN 0.716 nan 8.370 nan 0.000 0.551 521 N N -1.013 117.707 118.700 0.032 0.000 2.272 521 N HA -0.168 4.568 4.740 -0.006 0.000 0.185 521 N C 0.647 176.173 175.510 0.026 0.000 1.014 521 N CA 0.753 53.819 53.050 0.026 0.000 0.870 521 N CB -0.173 38.328 38.487 0.023 0.000 0.975 521 N HN 0.386 nan 8.380 nan 0.000 0.433 522 N N -1.035 117.684 118.700 0.032 0.000 2.280 522 N HA 0.139 4.875 4.740 -0.006 0.000 0.192 522 N C 0.627 176.159 175.510 0.035 0.000 1.109 522 N CA 0.391 53.461 53.050 0.032 0.000 0.855 522 N CB 0.862 39.371 38.487 0.036 0.000 0.974 522 N HN 0.235 nan 8.380 nan 0.000 0.482 523 G N 0.311 109.133 108.800 0.036 0.000 2.157 523 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.239 523 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.239 523 G C 0.105 175.034 174.900 0.048 0.000 0.982 523 G CA -0.001 45.121 45.100 0.036 0.000 0.650 523 G HN 0.484 nan 8.290 nan 0.000 0.527 524 A N 0.439 123.296 122.820 0.061 0.000 2.363 524 A HA 0.704 5.020 4.320 -0.006 0.000 0.270 524 A C 0.821 178.448 177.584 0.072 0.000 1.121 524 A CA 0.779 52.868 52.037 0.085 0.000 0.800 524 A CB 0.401 19.463 19.000 0.104 0.000 1.052 524 A HN 0.758 nan 8.150 nan 0.000 0.493 525 T N 2.249 116.839 114.554 0.061 0.000 2.902 525 T HA 0.318 4.664 4.350 -0.006 0.000 0.301 525 T C 0.362 174.995 174.700 -0.110 0.000 1.012 525 T CA 0.157 62.215 62.100 -0.070 0.000 1.151 525 T CB 0.064 68.823 68.868 -0.183 0.000 0.946 525 T HN 0.418 nan 8.240 nan 0.000 0.542 526 V N 4.753 124.585 119.914 -0.137 0.000 2.567 526 V HA 0.498 4.614 4.120 -0.006 0.000 0.289 526 V C -0.224 175.744 176.094 -0.209 0.000 1.049 526 V CA -0.676 61.606 62.300 -0.030 0.000 0.969 526 V CB 0.749 32.596 31.823 0.040 0.000 0.995 526 V HN 0.680 nan 8.190 nan 0.000 0.471 527 F N 1.019 121.069 119.950 0.166 0.000 2.507 527 F HA 0.479 5.002 4.527 -0.006 0.000 0.327 527 F C 0.683 176.541 175.800 0.096 0.000 1.068 527 F CA -0.745 57.359 58.000 0.174 0.000 0.965 527 F CB 1.246 40.447 39.000 0.336 0.000 1.192 527 F HN 0.433 nan 8.300 nan 0.000 0.476 528 Q N 1.343 121.265 119.800 0.202 0.000 2.428 528 Q HA 0.047 4.383 4.340 -0.006 0.000 0.276 528 Q C -0.465 175.533 176.000 -0.004 0.000 1.059 528 Q CA -0.229 55.609 55.803 0.059 0.000 0.923 528 Q CB 0.326 29.052 28.738 -0.020 0.000 1.283 528 Q HN 0.442 nan 8.270 nan 0.000 0.447 529 N N 0.504 119.192 118.700 -0.021 0.000 2.492 529 N HA -0.038 4.698 4.740 -0.006 0.000 0.260 529 N C 0.978 176.394 175.510 -0.156 0.000 1.215 529 N CA -0.032 52.989 53.050 -0.049 0.000 0.923 529 N CB 0.991 39.475 38.487 -0.006 0.000 1.092 529 N HN 0.349 nan 8.380 nan 0.000 0.448 530 V N 2.228 122.023 119.914 -0.199 0.000 2.317 530 V HA -0.312 3.804 4.120 -0.006 0.000 0.251 530 V C 2.189 178.291 176.094 0.012 0.000 1.065 530 V CA 2.286 64.455 62.300 -0.218 0.000 1.049 530 V CB -0.678 31.102 31.823 -0.071 0.000 0.651 530 V HN 0.812 nan 8.190 nan 0.000 0.450 531 E N -0.097 120.111 120.200 0.012 0.000 2.265 531 E HA -0.257 4.089 4.350 -0.006 0.000 0.196 531 E C 1.249 177.843 176.600 -0.009 0.000 0.996 531 E CA 1.663 58.068 56.400 0.008 0.000 0.832 531 E CB -0.295 29.400 29.700 -0.008 0.000 0.756 531 E HN 0.582 nan 8.360 nan 0.000 0.491 532 D N 0.588 120.976 120.400 -0.019 0.000 2.367 532 D HA 0.167 4.803 4.640 -0.006 0.000 0.207 532 D C 0.478 176.759 176.300 -0.032 0.000 1.034 532 D CA 0.075 54.058 54.000 -0.027 0.000 0.861 532 D CB 0.288 41.070 40.800 -0.030 0.000 0.943 532 D HN 0.234 nan 8.370 nan 0.000 0.515 533 I N 2.299 122.850 120.570 -0.031 0.000 2.533 533 I HA 0.050 4.216 4.170 -0.006 0.000 0.284 533 I C 0.296 176.401 176.117 -0.020 0.000 1.109 533 I CA 0.157 61.375 61.300 -0.136 0.000 1.412 533 I CB 0.406 38.169 38.000 -0.394 0.000 1.396 533 I HN -0.383 nan 8.210 nan 0.000 0.543 534 R N 6.170 126.572 120.500 -0.164 0.000 2.532 534 R HA 0.292 4.628 4.340 -0.006 0.000 0.297 534 R C -1.452 174.751 176.300 -0.162 0.000 0.984 534 R CA -0.910 55.162 56.100 -0.047 0.000 0.884 534 R CB 1.250 31.562 30.300 0.022 0.000 1.182 534 R HN 0.404 nan 8.270 nan 0.000 0.442 535 Y N 1.615 122.029 120.300 0.191 0.000 2.724 535 Y HA 0.098 4.644 4.550 -0.007 0.000 0.332 535 Y C 1.610 177.570 175.900 0.099 0.000 1.276 535 Y CA -0.136 58.028 58.100 0.107 0.000 1.597 535 Y CB 0.392 38.893 38.460 0.068 0.000 1.584 535 Y HN 0.597 nan 8.280 nan 0.000 0.478 536 T N -4.239 110.412 114.554 0.161 0.000 2.955 536 T HA 0.079 4.425 4.350 -0.006 0.000 0.251 536 T C 0.674 175.433 174.700 0.099 0.000 1.002 536 T CA -0.090 62.081 62.100 0.118 0.000 0.970 536 T CB -0.031 68.884 68.868 0.078 0.000 1.091 536 T HN 0.251 nan 8.240 nan 0.000 0.495 537 T N 4.242 118.858 114.554 0.102 0.000 2.799 537 T HA 0.393 4.739 4.350 -0.006 0.000 0.296 537 T C 0.018 174.773 174.700 0.091 0.000 0.947 537 T CA -0.410 61.742 62.100 0.086 0.000 1.141 537 T CB 0.471 69.391 68.868 0.086 0.000 0.891 537 T HN 0.176 nan 8.240 nan 0.000 0.533 538 R N 1.768 122.312 120.500 0.073 0.000 2.782 538 R HA 0.842 5.178 4.340 -0.006 0.000 0.258 538 R C 0.436 176.779 176.300 0.072 0.000 1.055 538 R CA -0.803 55.344 56.100 0.078 0.000 1.065 538 R CB 1.465 31.794 30.300 0.048 0.000 1.172 538 R HN 0.775 nan 8.270 nan 0.000 0.510 539 G N -0.661 108.200 108.800 0.102 0.000 2.708 539 G HA2 0.457 4.413 3.960 -0.006 0.000 0.289 539 G HA3 0.457 4.413 3.960 -0.006 0.000 0.289 539 G C -0.892 174.100 174.900 0.153 0.000 1.416 539 G CA -0.500 44.650 45.100 0.082 0.000 0.829 539 G HN 0.540 nan 8.290 nan 0.000 0.480 540 T N -1.755 112.861 114.554 0.102 0.000 2.902 540 T HA 0.747 5.093 4.350 -0.006 0.000 0.280 540 T C -0.027 174.743 174.700 0.117 0.000 0.992 540 T CA -0.611 61.577 62.100 0.147 0.000 1.015 540 T CB 1.721 70.627 68.868 0.063 0.000 1.044 540 T HN 0.521 nan 8.240 nan 0.000 0.520 541 R N 0.102 120.670 120.500 0.112 0.000 2.686 541 R HA 0.309 4.645 4.340 -0.006 0.000 0.286 541 R C 1.052 177.345 176.300 -0.012 0.000 0.969 541 R CA -0.728 55.357 56.100 -0.024 0.000 0.898 541 R CB 1.956 32.092 30.300 -0.272 0.000 1.183 541 R HN 0.961 nan 8.270 nan 0.000 0.456 542 E N 1.335 121.522 120.200 -0.021 0.000 2.106 542 E HA -0.197 4.150 4.350 -0.006 0.000 0.192 542 E C 0.575 177.154 176.600 -0.036 0.000 0.984 542 E CA 1.744 58.131 56.400 -0.022 0.000 0.806 542 E CB 0.326 30.015 29.700 -0.018 0.000 0.750 542 E HN 0.607 nan 8.360 nan 0.000 0.458 543 D N -0.586 119.773 120.400 -0.068 0.000 2.360 543 D HA -0.002 4.634 4.640 -0.006 0.000 0.210 543 D C 0.109 176.339 176.300 -0.116 0.000 1.047 543 D CA 0.114 54.060 54.000 -0.089 0.000 0.854 543 D CB 0.157 40.892 40.800 -0.108 0.000 0.936 543 D HN 0.014 nan 8.370 nan 0.000 0.514 544 R N 0.492 120.924 120.500 -0.114 0.000 2.604 544 R HA 0.280 4.616 4.340 -0.006 0.000 0.281 544 R C -0.537 175.832 176.300 0.115 0.000 1.020 544 R CA -0.710 55.348 56.100 -0.071 0.000 0.899 544 R CB 2.155 32.302 30.300 -0.255 0.000 1.205 544 R HN -0.042 nan 8.270 nan 0.000 0.450 545 E N 1.154 121.417 120.200 0.105 0.000 2.390 545 E HA 0.375 4.721 4.350 -0.006 0.000 0.261 545 E C 0.692 177.370 176.600 0.130 0.000 1.076 545 E CA 0.498 56.960 56.400 0.102 0.000 0.905 545 E CB 1.300 31.019 29.700 0.032 0.000 0.984 545 E HN 0.835 nan 8.360 nan 0.000 0.427 546 G N 0.779 109.603 108.800 0.041 0.000 2.466 546 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.316 546 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.316 546 G C -1.158 173.602 174.900 -0.233 0.000 1.270 546 G CA -0.877 44.129 45.100 -0.158 0.000 0.982 546 G HN 0.348 nan 8.290 nan 0.000 0.506 547 L N -0.195 120.759 121.223 -0.448 0.000 2.322 547 L HA 0.794 5.131 4.340 -0.006 0.000 0.281 547 L C -0.556 175.988 176.870 -0.544 0.000 1.014 547 L CA -0.668 53.998 54.840 -0.290 0.000 0.815 547 L CB 1.474 43.448 42.059 -0.141 0.000 1.247 547 L HN 0.447 nan 8.230 nan 0.000 0.421 548 F N 2.204 122.185 119.950 0.052 0.000 2.577 548 F HA 0.577 5.100 4.527 -0.007 0.000 0.318 548 F C -2.191 173.658 175.800 0.082 0.000 1.065 548 F CA -2.376 55.674 58.000 0.083 0.000 0.929 548 F CB 1.566 40.636 39.000 0.115 0.000 1.237 548 F HN 0.240 nan 8.300 nan 0.000 0.468 549 P HA 0.262 nan 4.420 nan 0.000 0.272 549 P C -0.806 176.604 177.300 0.185 0.000 1.240 549 P CA -0.056 63.152 63.100 0.181 0.000 0.791 549 P CB 0.734 32.517 31.700 0.139 0.000 0.978 550 I N 0.491 121.150 120.570 0.149 0.000 2.406 550 I HA 0.574 4.741 4.170 -0.006 0.000 0.290 550 I C 0.730 176.925 176.117 0.130 0.000 0.999 550 I CA -0.084 61.319 61.300 0.172 0.000 1.124 550 I CB 0.961 39.051 38.000 0.150 0.000 1.289 550 I HN 0.596 nan 8.210 nan 0.000 0.441 551 G N 3.876 112.729 108.800 0.088 0.000 2.796 551 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.571 551 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.571 551 G C 0.629 175.417 174.900 -0.187 0.000 1.370 551 G CA -0.277 44.784 45.100 -0.066 0.000 0.856 551 G HN 0.947 nan 8.290 nan 0.000 0.538 552 G N -1.220 107.439 108.800 -0.235 0.000 2.403 552 G HA2 0.159 4.116 3.960 -0.006 0.000 0.216 552 G HA3 0.159 4.116 3.960 -0.006 0.000 0.216 552 G C 1.930 176.676 174.900 -0.256 0.000 1.154 552 G CA 2.196 47.144 45.100 -0.254 0.000 0.784 552 G HN 1.348 nan 8.290 nan 0.000 0.538 553 V N 2.519 122.247 119.914 -0.309 0.000 2.233 553 V HA -0.126 3.990 4.120 -0.006 0.000 0.247 553 V C 0.492 176.346 176.094 -0.401 0.000 1.050 553 V CA 2.413 64.436 62.300 -0.461 0.000 1.010 553 V CB -1.114 30.222 31.823 -0.812 0.000 0.637 553 V HN 0.341 nan 8.190 nan 0.000 0.444 554 P HA -0.129 nan 4.420 nan 0.000 0.221 554 P C 1.934 179.181 177.300 -0.089 0.000 1.150 554 P CA 1.126 64.145 63.100 -0.136 0.000 0.800 554 P CB -0.004 31.695 31.700 -0.002 0.000 0.787 555 L N 0.788 121.945 121.223 -0.111 0.000 2.017 555 L HA -0.025 4.311 4.340 -0.006 0.000 0.208 555 L C 2.530 179.302 176.870 -0.164 0.000 1.073 555 L CA 2.528 57.302 54.840 -0.110 0.000 0.745 555 L CB -1.721 40.267 42.059 -0.118 0.000 0.894 555 L HN -0.031 nan 8.230 nan 0.000 0.432 556 G N -0.440 108.249 108.800 -0.183 0.000 2.418 556 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.217 556 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.217 556 G C 1.663 176.477 174.900 -0.143 0.000 1.158 556 G CA 1.077 46.069 45.100 -0.180 0.000 0.771 556 G HN 0.475 nan 8.290 nan 0.000 0.545 557 I N 1.481 121.977 120.570 -0.123 0.000 2.151 557 I HA -0.252 3.914 4.170 -0.006 0.000 0.243 557 I C 2.957 179.062 176.117 -0.020 0.000 1.080 557 I CA 1.980 63.254 61.300 -0.042 0.000 1.339 557 I CB -0.301 37.702 38.000 0.005 0.000 1.039 557 I HN 0.505 nan 8.210 nan 0.000 0.409 558 E N 1.469 121.649 120.200 -0.034 0.000 2.150 558 E HA -0.205 4.141 4.350 -0.006 0.000 0.193 558 E C 2.199 178.753 176.600 -0.076 0.000 0.985 558 E CA 1.259 57.659 56.400 -0.000 0.000 0.814 558 E CB -0.395 29.344 29.700 0.065 0.000 0.752 558 E HN 0.506 nan 8.360 nan 0.000 0.466 559 I N 1.651 122.070 120.570 -0.251 0.000 2.179 559 I HA -0.243 3.923 4.170 -0.006 0.000 0.242 559 I C 2.738 178.796 176.117 -0.098 0.000 1.088 559 I CA 1.148 62.244 61.300 -0.339 0.000 1.357 559 I CB -0.369 37.399 38.000 -0.386 0.000 1.051 559 I HN 0.267 nan 8.210 nan 0.000 0.409 560 A N 0.444 123.230 122.820 -0.056 0.000 1.877 560 A HA -0.249 4.067 4.320 -0.006 0.000 0.216 560 A C 1.985 179.616 177.584 0.077 0.000 1.186 560 A CA 2.109 54.151 52.037 0.009 0.000 0.620 560 A CB -0.633 18.358 19.000 -0.015 0.000 0.822 560 A HN 0.341 nan 8.150 nan 0.000 0.443 561 D N -0.749 119.691 120.400 0.067 0.000 2.117 561 D HA -0.162 4.474 4.640 -0.006 0.000 0.197 561 D C 1.913 178.307 176.300 0.155 0.000 0.987 561 D CA 1.526 55.596 54.000 0.115 0.000 0.829 561 D CB -0.355 40.501 40.800 0.093 0.000 0.961 561 D HN 0.731 nan 8.370 nan 0.000 0.460 562 E N 0.261 120.535 120.200 0.123 0.000 2.051 562 E HA -0.148 4.198 4.350 -0.006 0.000 0.192 562 E C 2.327 179.012 176.600 0.142 0.000 0.991 562 E CA 0.645 57.127 56.400 0.136 0.000 0.799 562 E CB -0.077 29.722 29.700 0.165 0.000 0.748 562 E HN 0.228 nan 8.360 nan 0.000 0.449 563 I N 0.227 120.882 120.570 0.141 0.000 2.179 563 I HA -0.250 3.916 4.170 -0.006 0.000 0.242 563 I C 2.300 178.515 176.117 0.163 0.000 1.088 563 I CA 1.090 62.481 61.300 0.151 0.000 1.357 563 I CB -0.305 37.779 38.000 0.140 0.000 1.051 563 I HN 0.188 nan 8.210 nan 0.000 0.409 564 F N 2.042 122.021 119.950 0.048 0.000 2.146 564 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 564 F C 2.309 178.137 175.800 0.047 0.000 1.096 564 F CA 1.570 59.596 58.000 0.044 0.000 1.275 564 F CB -0.298 38.730 39.000 0.046 0.000 1.008 564 F HN 0.065 nan 8.300 nan 0.000 0.480 565 N N 0.565 119.399 118.700 0.222 0.000 2.289 565 N HA -0.178 4.558 4.740 -0.006 0.000 0.184 565 N C 1.022 176.543 175.510 0.017 0.000 1.016 565 N CA 1.195 54.316 53.050 0.118 0.000 0.872 565 N CB -0.645 37.923 38.487 0.136 0.000 0.973 565 N HN 0.433 nan 8.380 nan 0.000 0.433 566 N N 0.031 118.746 118.700 0.025 0.000 2.322 566 N HA 0.051 4.787 4.740 -0.006 0.000 0.194 566 N C 0.630 176.128 175.510 -0.021 0.000 1.126 566 N CA 0.490 53.547 53.050 0.012 0.000 0.845 566 N CB 0.604 39.118 38.487 0.045 0.000 0.976 566 N HN 0.246 nan 8.380 nan 0.000 0.475 567 G N 1.524 110.266 108.800 -0.097 0.000 2.153 567 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.252 567 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.252 567 G C 0.147 175.021 174.900 -0.043 0.000 0.994 567 G CA 0.313 45.338 45.100 -0.125 0.000 0.698 567 G HN 0.406 nan 8.290 nan 0.000 0.521 568 L N -1.691 119.539 121.223 0.012 0.000 3.295 568 L HA -0.087 4.249 4.340 -0.006 0.000 0.686 568 L C 0.409 177.422 176.870 0.239 0.000 1.088 568 L CA 1.914 56.837 54.840 0.140 0.000 1.255 568 L CB -1.085 41.006 42.059 0.052 0.000 1.713 568 L HN 1.133 nan 8.230 nan 0.000 0.868 569 K N 3.403 123.899 120.400 0.159 0.000 2.443 569 K HA 0.927 5.243 4.320 -0.006 0.000 0.251 569 K C -2.885 173.623 176.600 -0.153 0.000 0.972 569 K CA -2.239 53.989 56.287 -0.098 0.000 0.833 569 K CB 2.029 34.477 32.500 -0.086 0.000 1.317 569 K HN 0.068 nan 8.250 nan 0.000 0.441 570 P HA 0.017 nan 4.420 nan 0.000 0.269 570 P C -0.712 176.600 177.300 0.020 0.000 1.209 570 P CA -0.089 62.868 63.100 -0.240 0.000 0.776 570 P CB 0.351 31.877 31.700 -0.291 0.000 0.876 571 T N 4.912 119.568 114.554 0.171 0.000 2.866 571 T HA 0.065 4.412 4.350 -0.006 0.000 0.293 571 T C -2.077 172.660 174.700 0.061 0.000 1.005 571 T CA -0.370 61.817 62.100 0.144 0.000 1.162 571 T CB -0.883 68.109 68.868 0.206 0.000 0.968 571 T HN 0.318 nan 8.240 nan 0.000 0.530 572 P HA 0.091 nan 4.420 nan 0.000 0.264 572 P C -1.782 175.500 177.300 -0.030 0.000 1.193 572 P CA -1.295 61.771 63.100 -0.056 0.000 0.763 572 P CB 0.157 31.834 31.700 -0.038 0.000 0.810 573 P HA -0.229 nan 4.420 nan 0.000 0.216 573 P C 1.339 178.643 177.300 0.007 0.000 1.150 573 P CA 1.501 64.593 63.100 -0.013 0.000 0.843 573 P CB -0.229 31.421 31.700 -0.084 0.000 0.787 574 E N 0.655 120.844 120.200 -0.018 0.000 2.338 574 E HA -0.139 4.207 4.350 -0.006 0.000 0.197 574 E C 1.597 178.207 176.600 0.017 0.000 1.007 574 E CA 1.010 57.408 56.400 -0.003 0.000 0.849 574 E CB -0.884 28.806 29.700 -0.015 0.000 0.774 574 E HN 0.426 nan 8.360 nan 0.000 0.506 575 I N -1.792 118.795 120.570 0.029 0.000 3.976 575 I HA 0.178 4.344 4.170 -0.006 0.000 0.337 575 I C 0.347 176.504 176.117 0.066 0.000 1.359 575 I CA -0.688 60.642 61.300 0.050 0.000 1.098 575 I CB 0.258 38.293 38.000 0.058 0.000 1.027 575 I HN -0.265 nan 8.210 nan 0.000 0.394 576 Q N 2.821 122.657 119.800 0.060 0.000 2.421 576 Q HA 0.321 4.657 4.340 -0.006 0.000 0.255 576 Q C -2.179 173.842 176.000 0.036 0.000 1.013 576 Q CA -1.504 54.334 55.803 0.058 0.000 0.895 576 Q CB 0.041 28.819 28.738 0.065 0.000 1.271 576 Q HN 0.140 nan 8.270 nan 0.000 0.460 577 P HA 0.011 nan 4.420 nan 0.000 0.265 577 P C -0.012 177.291 177.300 0.005 0.000 1.193 577 P CA 0.634 63.738 63.100 0.005 0.000 0.765 577 P CB 0.539 32.224 31.700 -0.025 0.000 0.823 578 M N 1.518 121.122 119.600 0.007 0.000 2.662 578 M HA 0.219 4.696 4.480 -0.006 0.000 0.214 578 M C -0.194 176.104 176.300 -0.004 0.000 1.737 578 M CA 0.384 55.686 55.300 0.003 0.000 1.143 578 M CB -1.732 30.873 32.600 0.009 0.000 1.350 578 M HN 0.373 nan 8.290 nan 0.000 0.572 579 P HA 0.000 nan 4.420 nan 0.000 0.216 579 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 579 P CB 0.000 31.696 31.700 -0.007 0.000 0.726