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 3f9f_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSAL NGSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQC 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 2 G C 0.000 175.033 174.900 0.222 0.000 0.946 2 G CA 0.000 45.188 45.100 0.148 0.000 0.502 3 F N 0.971 120.947 119.950 0.043 0.000 3.034 3 F HA 0.684 5.218 4.527 0.012 0.000 0.371 3 F C 0.027 175.895 175.800 0.113 0.000 1.233 3 F CA -0.859 57.143 58.000 0.003 0.000 1.134 3 F CB 1.546 40.472 39.000 -0.123 0.000 1.495 3 F HN 0.343 nan 8.300 nan 0.000 0.563 4 R N 3.480 123.931 120.500 -0.082 0.000 2.442 4 R HA 0.144 4.490 4.340 0.010 0.000 0.291 4 R C 0.066 176.442 176.300 0.127 0.000 1.069 4 R CA -0.033 56.082 56.100 0.025 0.000 1.022 4 R CB 0.454 30.730 30.300 -0.039 0.000 0.976 4 R HN 0.476 nan 8.270 nan 0.000 0.443 5 K N 5.289 125.829 120.400 0.234 0.000 2.083 5 K HA 0.088 4.414 4.320 0.010 0.000 0.246 5 K C -0.424 176.112 176.600 -0.106 0.000 1.160 5 K CA 0.134 56.454 56.287 0.054 0.000 1.060 5 K CB 0.106 32.527 32.500 -0.132 0.000 1.417 5 K HN 0.513 nan 8.250 nan 0.000 0.329 6 M N 2.488 122.011 119.600 -0.127 0.000 2.211 6 M HA 0.214 4.700 4.480 0.010 0.000 0.356 6 M C 0.314 176.446 176.300 -0.280 0.000 1.216 6 M CA -0.404 54.790 55.300 -0.176 0.000 1.134 6 M CB 1.415 33.904 32.600 -0.184 0.000 1.564 6 M HN 0.412 nan 8.290 nan 0.000 0.463 7 A N 2.668 125.358 122.820 -0.216 0.000 2.286 7 A HA 0.673 4.999 4.320 0.010 0.000 0.286 7 A C -0.643 176.803 177.584 -0.229 0.000 1.097 7 A CA -0.555 51.339 52.037 -0.239 0.000 0.821 7 A CB 0.281 19.211 19.000 -0.117 0.000 1.076 7 A HN 0.668 nan 8.150 nan 0.000 0.490 8 F N 0.764 120.671 119.950 -0.071 0.000 2.506 8 F HA 0.308 4.840 4.527 0.008 0.000 0.351 8 F C -1.626 174.246 175.800 0.120 0.000 1.136 8 F CA -1.224 56.800 58.000 0.040 0.000 1.298 8 F CB -0.024 39.039 39.000 0.105 0.000 1.145 8 F HN 0.310 nan 8.300 nan 0.000 0.593 9 P HA -0.020 nan 4.420 nan 0.000 0.261 9 P C 0.220 177.669 177.300 0.250 0.000 1.183 9 P CA 0.322 63.544 63.100 0.204 0.000 0.761 9 P CB 0.483 32.271 31.700 0.147 0.000 0.785 10 S N 1.635 117.462 115.700 0.212 0.000 2.593 10 S HA 0.020 4.496 4.470 0.010 0.000 0.217 10 S C 2.107 176.738 174.600 0.052 0.000 0.966 10 S CA 0.404 58.726 58.200 0.204 0.000 0.914 10 S CB -0.817 62.520 63.200 0.229 0.000 0.776 10 S HN 0.481 nan 8.310 nan 0.000 0.523 11 G N 2.833 111.663 108.800 0.051 0.000 2.513 11 G HA2 -0.273 3.693 3.960 0.010 0.000 0.219 11 G HA3 -0.273 3.693 3.960 0.010 0.000 0.219 11 G C 1.478 176.365 174.900 -0.021 0.000 1.160 11 G CA 0.968 46.080 45.100 0.020 0.000 0.767 11 G HN 0.581 nan 8.290 nan 0.000 0.571 12 K N -0.273 120.094 120.400 -0.056 0.000 2.283 12 K HA 0.065 4.391 4.320 0.010 0.000 0.202 12 K C 2.348 178.877 176.600 -0.118 0.000 1.048 12 K CA 0.760 56.995 56.287 -0.086 0.000 0.948 12 K CB 0.070 32.508 32.500 -0.103 0.000 0.742 12 K HN 0.314 nan 8.250 nan 0.000 0.458 13 V N 0.925 120.719 119.914 -0.200 0.000 2.992 13 V HA -0.076 4.050 4.120 0.010 0.000 0.250 13 V C 1.686 177.748 176.094 -0.054 0.000 1.090 13 V CA 0.985 63.174 62.300 -0.185 0.000 1.101 13 V CB -0.090 31.406 31.823 -0.546 0.000 0.743 13 V HN 0.236 nan 8.190 nan 0.000 0.468 14 E N 1.225 121.408 120.200 -0.028 0.000 2.085 14 E HA -0.185 4.171 4.350 0.010 0.000 0.194 14 E C 2.218 178.837 176.600 0.032 0.000 0.994 14 E CA 1.412 57.826 56.400 0.024 0.000 0.801 14 E CB -0.405 29.316 29.700 0.035 0.000 0.743 14 E HN 0.621 nan 8.360 nan 0.000 0.453 15 G N -0.114 108.693 108.800 0.011 0.000 2.625 15 G HA2 -0.191 3.775 3.960 0.010 0.000 0.214 15 G HA3 -0.191 3.775 3.960 0.010 0.000 0.214 15 G C 1.206 176.119 174.900 0.023 0.000 1.132 15 G CA 0.469 45.577 45.100 0.013 0.000 0.782 15 G HN 0.288 nan 8.290 nan 0.000 0.538 16 C N 0.394 119.710 119.300 0.027 0.000 3.070 16 C HA 0.436 4.902 4.460 0.010 0.000 0.280 16 C C 0.562 175.623 174.990 0.117 0.000 1.264 16 C CA -0.767 58.276 59.018 0.042 0.000 1.690 16 C CB -0.655 27.068 27.740 -0.029 0.000 2.049 16 C HN 0.237 nan 8.230 nan 0.000 0.636 17 M N 2.304 121.965 119.600 0.103 0.000 2.146 17 M HA 0.468 4.954 4.480 0.010 0.000 0.357 17 M C -0.094 176.267 176.300 0.101 0.000 1.261 17 M CA 0.078 55.432 55.300 0.090 0.000 1.106 17 M CB 0.522 33.167 32.600 0.074 0.000 1.612 17 M HN 0.201 nan 8.290 nan 0.000 0.470 18 V N 2.086 122.037 119.914 0.062 0.000 3.158 18 V HA 0.769 4.895 4.120 0.010 0.000 0.311 18 V C -0.943 175.139 176.094 -0.020 0.000 1.181 18 V CA -1.044 61.260 62.300 0.007 0.000 1.054 18 V CB 2.081 33.865 31.823 -0.065 0.000 1.085 18 V HN 0.884 nan 8.190 nan 0.000 0.446 19 Q N 0.833 120.605 119.800 -0.046 0.000 2.306 19 Q HA 0.849 5.195 4.340 0.010 0.000 0.265 19 Q C -1.533 174.432 176.000 -0.058 0.000 1.022 19 Q CA -0.889 54.887 55.803 -0.045 0.000 0.853 19 Q CB 2.336 31.047 28.738 -0.044 0.000 1.327 19 Q HN 0.640 nan 8.270 nan 0.000 0.449 20 V N 1.911 121.800 119.914 -0.041 0.000 2.487 20 V HA 0.450 4.576 4.120 0.010 0.000 0.298 20 V C -0.601 175.498 176.094 0.008 0.000 1.028 20 V CA -0.568 61.719 62.300 -0.021 0.000 0.860 20 V CB 1.845 33.652 31.823 -0.027 0.000 0.991 20 V HN 0.936 nan 8.190 nan 0.000 0.427 21 T N 3.448 118.014 114.554 0.020 0.000 2.792 21 T HA 0.403 4.759 4.350 0.010 0.000 0.280 21 T C -0.733 173.974 174.700 0.013 0.000 0.990 21 T CA -0.309 61.798 62.100 0.010 0.000 0.960 21 T CB 1.237 70.096 68.868 -0.015 0.000 0.939 21 T HN 0.763 nan 8.240 nan 0.000 0.439 22 C N 4.079 123.376 119.300 -0.005 0.000 2.407 22 C HA 0.731 5.197 4.460 0.010 0.000 0.328 22 C C 1.344 176.288 174.990 -0.077 0.000 1.137 22 C CA 0.827 59.790 59.018 -0.092 0.000 1.390 22 C CB -1.125 26.569 27.740 -0.077 0.000 1.989 22 C HN 1.239 nan 8.230 nan 0.000 0.432 23 G N 5.416 114.158 108.800 -0.097 0.000 2.574 23 G HA2 -0.334 3.631 3.960 0.010 0.000 0.301 23 G HA3 -0.334 3.631 3.960 0.010 0.000 0.301 23 G C 0.947 175.825 174.900 -0.036 0.000 1.166 23 G CA 1.291 46.353 45.100 -0.064 0.000 0.971 23 G HN 1.461 nan 8.290 nan 0.000 0.542 24 T N -1.532 113.010 114.554 -0.020 0.000 3.060 24 T HA 0.418 4.774 4.350 0.010 0.000 0.249 24 T C 0.966 175.670 174.700 0.006 0.000 1.079 24 T CA 1.419 63.514 62.100 -0.008 0.000 1.013 24 T CB 0.210 69.075 68.868 -0.004 0.000 0.975 24 T HN 0.756 nan 8.240 nan 0.000 0.518 25 T N 3.301 117.864 114.554 0.015 0.000 2.749 25 T HA 0.485 4.841 4.350 0.010 0.000 0.295 25 T C -0.409 174.308 174.700 0.028 0.000 0.936 25 T CA -0.233 61.891 62.100 0.039 0.000 1.060 25 T CB 1.084 69.994 68.868 0.071 0.000 0.904 25 T HN 0.174 nan 8.240 nan 0.000 0.500 26 T N 4.859 119.429 114.554 0.027 0.000 2.848 26 T HA 0.666 5.022 4.350 0.010 0.000 0.285 26 T C -0.638 174.073 174.700 0.017 0.000 0.995 26 T CA -0.769 61.337 62.100 0.010 0.000 0.970 26 T CB 0.885 69.745 68.868 -0.014 0.000 0.976 26 T HN 0.482 nan 8.240 nan 0.000 0.441 27 L N 0.698 121.922 121.223 0.002 0.000 2.357 27 L HA 0.759 5.105 4.340 0.010 0.000 0.244 27 L C -0.684 176.174 176.870 -0.019 0.000 1.115 27 L CA -1.209 53.630 54.840 -0.002 0.000 0.919 27 L CB 0.583 42.628 42.059 -0.023 0.000 1.532 27 L HN 0.259 nan 8.230 nan 0.000 0.416 28 N N -0.188 118.503 118.700 -0.016 0.000 2.524 28 N HA 0.671 5.417 4.740 0.010 0.000 0.283 28 N C -0.419 175.063 175.510 -0.047 0.000 1.142 28 N CA 0.175 53.217 53.050 -0.013 0.000 0.984 28 N CB 1.675 40.175 38.487 0.022 0.000 1.155 28 N HN 1.000 nan 8.380 nan 0.000 0.467 29 G N 0.161 108.941 108.800 -0.034 0.000 2.612 29 G HA2 0.512 4.478 3.960 0.010 0.000 0.298 29 G HA3 0.512 4.478 3.960 0.010 0.000 0.298 29 G C -1.252 173.647 174.900 -0.002 0.000 1.336 29 G CA -0.551 44.525 45.100 -0.040 0.000 0.953 29 G HN 0.399 nan 8.290 nan 0.000 0.482 30 L N 1.422 122.652 121.223 0.011 0.000 2.265 30 L HA 0.413 4.759 4.340 0.010 0.000 0.289 30 L C -1.066 175.900 176.870 0.161 0.000 1.033 30 L CA -0.919 53.921 54.840 -0.000 0.000 0.814 30 L CB 1.140 43.086 42.059 -0.189 0.000 1.203 30 L HN 0.640 nan 8.230 nan 0.000 0.423 31 W N 8.074 129.327 121.300 -0.078 0.000 2.295 31 W HA 0.464 5.130 4.660 0.011 0.000 0.333 31 W C -1.596 174.877 176.519 -0.078 0.000 0.990 31 W CA -1.079 56.230 57.345 -0.060 0.000 1.453 31 W CB 0.367 29.794 29.460 -0.055 0.000 1.263 31 W HN 0.238 nan 8.180 nan 0.000 0.380 32 L N 8.072 129.334 121.223 0.066 0.000 2.343 32 L HA 0.264 4.610 4.340 0.010 0.000 0.278 32 L C 0.517 177.350 176.870 -0.062 0.000 0.996 32 L CA -0.765 53.971 54.840 -0.173 0.000 0.831 32 L CB 1.482 43.312 42.059 -0.383 0.000 1.232 32 L HN 0.370 nan 8.230 nan 0.000 0.413 33 D N 1.919 122.215 120.400 -0.175 0.000 3.771 33 D HA -0.283 4.363 4.640 0.010 0.000 0.145 33 D C 0.496 176.818 176.300 0.036 0.000 0.892 33 D CA 2.098 56.052 54.000 -0.077 0.000 1.080 33 D CB -0.268 40.558 40.800 0.044 0.000 0.498 33 D HN 0.921 nan 8.370 nan 0.000 0.499 34 D N 0.484 120.957 120.400 0.121 0.000 2.388 34 D HA 0.131 4.777 4.640 0.010 0.000 0.221 34 D C -0.199 176.185 176.300 0.140 0.000 1.133 34 D CA 0.171 54.286 54.000 0.193 0.000 0.831 34 D CB -0.091 40.774 40.800 0.109 0.000 0.962 34 D HN 0.147 nan 8.370 nan 0.000 0.502 35 T N -0.149 114.478 114.554 0.121 0.000 2.863 35 T HA 0.495 4.851 4.350 0.010 0.000 0.285 35 T C -0.426 174.241 174.700 -0.056 0.000 1.009 35 T CA -0.643 61.405 62.100 -0.086 0.000 0.989 35 T CB 2.555 71.246 68.868 -0.295 0.000 1.004 35 T HN -0.158 nan 8.240 nan 0.000 0.455 36 V N 3.538 123.318 119.914 -0.224 0.000 2.417 36 V HA 0.428 4.554 4.120 0.010 0.000 0.291 36 V C -1.220 174.672 176.094 -0.337 0.000 1.024 36 V CA -0.880 61.316 62.300 -0.173 0.000 0.861 36 V CB 0.752 32.458 31.823 -0.195 0.000 0.985 36 V HN 0.820 nan 8.190 nan 0.000 0.436 37 Y N 3.956 124.199 120.300 -0.096 0.000 2.331 37 Y HA 0.663 5.219 4.550 0.010 0.000 0.338 37 Y C 0.484 176.281 175.900 -0.172 0.000 0.992 37 Y CA -0.627 57.388 58.100 -0.142 0.000 1.121 37 Y CB 1.651 40.005 38.460 -0.177 0.000 1.184 37 Y HN 0.850 nan 8.280 nan 0.000 0.469 38 C N 1.820 121.084 119.300 -0.060 0.000 3.241 38 C HA 0.712 5.178 4.460 0.010 0.000 0.312 38 C C -3.019 171.854 174.990 -0.195 0.000 1.350 38 C CA -2.977 55.957 59.018 -0.140 0.000 1.415 38 C CB 1.855 29.510 27.740 -0.140 0.000 1.770 38 C HN 0.495 nan 8.230 nan 0.000 0.466 39 P HA 0.208 nan 4.420 nan 0.000 0.266 39 P C 0.654 177.808 177.300 -0.244 0.000 1.195 39 P CA 0.106 62.934 63.100 -0.454 0.000 0.768 39 P CB 0.437 31.576 31.700 -0.935 0.000 0.838 40 R N 3.579 124.031 120.500 -0.081 0.000 2.235 40 R HA -0.125 4.221 4.340 0.010 0.000 0.213 40 R C 1.541 177.951 176.300 0.183 0.000 1.059 40 R CA 1.153 57.248 56.100 -0.008 0.000 0.997 40 R CB -0.893 29.337 30.300 -0.116 0.000 0.884 40 R HN 0.622 nan 8.270 nan 0.000 0.462 41 H N 0.069 119.287 119.070 0.247 0.000 2.553 41 H HA 0.077 4.639 4.556 0.010 0.000 0.269 41 H C 1.454 176.904 175.328 0.203 0.000 1.011 41 H CA 0.460 56.722 56.048 0.356 0.000 1.150 41 H CB 0.195 30.176 29.762 0.365 0.000 1.339 41 H HN 0.135 nan 8.280 nan 0.000 0.604 42 V N 2.382 122.330 119.914 0.057 0.000 2.594 42 V HA -0.200 3.926 4.120 0.010 0.000 0.253 42 V C 2.215 178.399 176.094 0.151 0.000 1.069 42 V CA 1.565 63.917 62.300 0.087 0.000 1.082 42 V CB -0.606 31.243 31.823 0.042 0.000 0.680 42 V HN 0.650 nan 8.190 nan 0.000 0.469 43 I N -2.248 118.444 120.570 0.203 0.000 3.646 43 I HA 0.201 4.376 4.170 0.010 0.000 0.301 43 I C 0.338 176.517 176.117 0.104 0.000 1.276 43 I CA -0.148 61.242 61.300 0.150 0.000 1.254 43 I CB -0.778 37.344 38.000 0.204 0.000 1.020 43 I HN 0.168 nan 8.210 nan 0.000 0.473 44 C N 2.452 121.838 119.300 0.144 0.000 2.319 44 C HA 0.509 4.975 4.460 0.010 0.000 0.323 44 C C 1.190 176.224 174.990 0.074 0.000 1.277 44 C CA -0.455 58.615 59.018 0.087 0.000 1.517 44 C CB 0.852 28.663 27.740 0.118 0.000 2.206 44 C HN 0.596 nan 8.230 nan 0.000 0.486 45 T N 0.631 115.201 114.554 0.026 0.000 2.726 45 T HA 0.380 4.736 4.350 0.010 0.000 0.294 45 T C 1.326 176.036 174.700 0.017 0.000 1.013 45 T CA 0.145 62.257 62.100 0.020 0.000 0.996 45 T CB 0.723 69.591 68.868 0.001 0.000 1.016 45 T HN 0.777 nan 8.240 nan 0.000 0.529 46 A N -0.271 122.557 122.820 0.014 0.000 1.940 46 A HA -0.104 4.222 4.320 0.010 0.000 0.219 46 A C 2.323 179.904 177.584 -0.005 0.000 1.176 46 A CA 1.823 53.864 52.037 0.006 0.000 0.631 46 A CB -1.077 17.928 19.000 0.009 0.000 0.814 46 A HN 1.021 nan 8.150 nan 0.000 0.446 47 E N -0.078 120.117 120.200 -0.008 0.000 2.051 47 E HA -0.233 4.123 4.350 0.010 0.000 0.192 47 E C 1.082 177.667 176.600 -0.026 0.000 0.991 47 E CA 1.352 57.742 56.400 -0.015 0.000 0.799 47 E CB -0.227 29.464 29.700 -0.015 0.000 0.748 47 E HN 0.540 nan 8.360 nan 0.000 0.449 48 D N 0.160 120.541 120.400 -0.032 0.000 2.221 48 D HA -0.159 4.487 4.640 0.010 0.000 0.204 48 D C 1.703 177.959 176.300 -0.073 0.000 0.982 48 D CA 0.761 54.726 54.000 -0.059 0.000 0.857 48 D CB -0.038 40.723 40.800 -0.066 0.000 0.934 48 D HN 0.285 nan 8.370 nan 0.000 0.475 49 M N -0.026 119.548 119.600 -0.043 0.000 2.562 49 M HA 0.014 4.500 4.480 0.010 0.000 0.257 49 M C 1.978 178.263 176.300 -0.024 0.000 1.099 49 M CA 0.395 55.675 55.300 -0.033 0.000 1.099 49 M CB -0.380 32.205 32.600 -0.025 0.000 1.427 49 M HN 0.055 nan 8.290 nan 0.000 0.489 50 L N -0.361 120.846 121.223 -0.027 0.000 2.179 50 L HA -0.053 4.293 4.340 0.010 0.000 0.208 50 L C 0.856 177.715 176.870 -0.019 0.000 1.096 50 L CA 0.741 55.571 54.840 -0.017 0.000 0.779 50 L CB -0.219 41.830 42.059 -0.016 0.000 0.922 50 L HN 0.289 nan 8.230 nan 0.000 0.443 51 N N -0.354 118.325 118.700 -0.035 0.000 2.785 51 N HA 0.169 4.915 4.740 0.010 0.000 0.224 51 N C -2.798 172.667 175.510 -0.075 0.000 1.448 51 N CA -1.173 51.856 53.050 -0.035 0.000 0.748 51 N CB 0.821 39.293 38.487 -0.024 0.000 1.385 51 N HN -0.179 nan 8.380 nan 0.000 0.538 52 P HA 0.275 nan 4.420 nan 0.000 0.287 52 P C -0.679 176.462 177.300 -0.265 0.000 1.294 52 P CA -0.245 62.672 63.100 -0.305 0.000 0.776 52 P CB 0.647 31.989 31.700 -0.597 0.000 0.889 53 N N 2.900 121.486 118.700 -0.189 0.000 2.645 53 N HA 0.077 4.823 4.740 0.010 0.000 0.233 53 N C 0.546 176.020 175.510 -0.059 0.000 1.058 53 N CA -0.287 52.722 53.050 -0.067 0.000 0.942 53 N CB 0.006 38.479 38.487 -0.023 0.000 1.210 53 N HN 0.268 nan 8.380 nan 0.000 0.512 54 Y N 1.406 121.740 120.300 0.058 0.000 2.181 54 Y HA -0.190 4.366 4.550 0.010 0.000 0.288 54 Y C 2.229 178.168 175.900 0.066 0.000 1.146 54 Y CA 1.257 59.400 58.100 0.072 0.000 1.164 54 Y CB 0.282 38.794 38.460 0.086 0.000 0.982 54 Y HN 0.536 nan 8.280 nan 0.000 0.515 55 E N -0.121 120.204 120.200 0.207 0.000 2.110 55 E HA -0.230 4.125 4.350 0.010 0.000 0.193 55 E C 1.309 177.965 176.600 0.092 0.000 0.988 55 E CA 1.439 57.918 56.400 0.132 0.000 0.804 55 E CB -0.524 29.235 29.700 0.098 0.000 0.745 55 E HN 0.443 nan 8.360 nan 0.000 0.458 56 D N 0.901 121.341 120.400 0.067 0.000 2.144 56 D HA -0.019 4.627 4.640 0.010 0.000 0.200 56 D C 2.183 178.501 176.300 0.030 0.000 0.978 56 D CA 0.611 54.632 54.000 0.036 0.000 0.833 56 D CB -0.000 40.807 40.800 0.013 0.000 0.961 56 D HN 0.180 nan 8.370 nan 0.000 0.470 57 L N -0.090 121.150 121.223 0.028 0.000 2.240 57 L HA -0.062 4.284 4.340 0.010 0.000 0.211 57 L C 2.249 179.154 176.870 0.058 0.000 1.106 57 L CA 0.229 55.080 54.840 0.018 0.000 0.793 57 L CB -0.055 41.989 42.059 -0.025 0.000 0.927 57 L HN 0.075 nan 8.230 nan 0.000 0.446 58 L N -0.405 120.888 121.223 0.116 0.000 2.270 58 L HA -0.045 4.301 4.340 0.010 0.000 0.210 58 L C 2.133 179.089 176.870 0.144 0.000 1.104 58 L CA 1.240 56.177 54.840 0.161 0.000 0.804 58 L CB -0.186 42.005 42.059 0.221 0.000 0.937 58 L HN 0.067 nan 8.230 nan 0.000 0.450 59 I N -0.190 120.444 120.570 0.107 0.000 2.454 59 I HA -0.241 3.935 4.170 0.010 0.000 0.254 59 I C 2.271 178.422 176.117 0.057 0.000 1.156 59 I CA 1.366 62.720 61.300 0.090 0.000 1.433 59 I CB -0.264 37.773 38.000 0.062 0.000 1.082 59 I HN 0.232 nan 8.210 nan 0.000 0.432 60 R N 0.265 120.780 120.500 0.025 0.000 2.307 60 R HA 0.044 4.390 4.340 0.010 0.000 0.199 60 R C 0.219 176.477 176.300 -0.069 0.000 1.000 60 R CA 0.288 56.379 56.100 -0.016 0.000 1.023 60 R CB -0.121 30.164 30.300 -0.024 0.000 0.908 60 R HN 0.135 nan 8.270 nan 0.000 0.473 61 K N 1.118 121.472 120.400 -0.077 0.000 2.098 61 K HA 0.272 4.598 4.320 0.010 0.000 0.258 61 K C 0.239 176.698 176.600 -0.234 0.000 0.973 61 K CA -0.254 55.894 56.287 -0.232 0.000 0.898 61 K CB 1.880 34.216 32.500 -0.273 0.000 1.057 61 K HN -0.007 nan 8.250 nan 0.000 0.447 62 S N -0.002 115.447 115.700 -0.417 0.000 2.745 62 S HA 0.329 4.805 4.470 0.010 0.000 0.306 62 S C 0.697 175.097 174.600 -0.334 0.000 1.137 62 S CA -0.775 57.234 58.200 -0.317 0.000 0.900 62 S CB 0.932 63.916 63.200 -0.360 0.000 1.176 62 S HN 0.415 nan 8.310 nan 0.000 0.520 63 N N 1.331 119.996 118.700 -0.057 0.000 2.205 63 N HA -0.141 4.605 4.740 0.010 0.000 0.186 63 N C 1.471 177.029 175.510 0.081 0.000 1.015 63 N CA 2.020 55.134 53.050 0.107 0.000 0.862 63 N CB -0.908 37.672 38.487 0.155 0.000 0.986 63 N HN 0.951 nan 8.380 nan 0.000 0.429 64 H N -1.364 117.711 119.070 0.009 0.000 2.555 64 H HA 0.315 4.877 4.556 0.010 0.000 0.269 64 H C 1.429 176.682 175.328 -0.124 0.000 0.988 64 H CA 0.642 56.669 56.048 -0.034 0.000 1.178 64 H CB -0.303 29.438 29.762 -0.035 0.000 1.373 64 H HN -0.090 nan 8.280 nan 0.000 0.588 65 S N -0.242 115.156 115.700 -0.504 0.000 2.474 65 S HA 0.041 4.517 4.470 0.010 0.000 0.235 65 S C -0.399 173.797 174.600 -0.674 0.000 0.997 65 S CA 0.343 58.157 58.200 -0.643 0.000 0.949 65 S CB -0.252 62.359 63.200 -0.981 0.000 0.766 65 S HN 0.332 nan 8.310 nan 0.000 0.517 66 F N 0.914 120.789 119.950 -0.126 0.000 2.426 66 F HA 0.494 5.027 4.527 0.010 0.000 0.348 66 F C -0.252 175.500 175.800 -0.080 0.000 1.124 66 F CA -0.897 57.040 58.000 -0.106 0.000 1.008 66 F CB 0.911 39.834 39.000 -0.129 0.000 1.139 66 F HN -0.096 nan 8.300 nan 0.000 0.452 67 L N 5.879 127.145 121.223 0.072 0.000 2.272 67 L HA 0.573 4.919 4.340 0.010 0.000 0.284 67 L C -0.703 176.159 176.870 -0.012 0.000 1.045 67 L CA -0.752 54.096 54.840 0.013 0.000 0.842 67 L CB 0.414 42.466 42.059 -0.012 0.000 1.224 67 L HN 0.492 nan 8.230 nan 0.000 0.430 68 V N 2.111 121.993 119.914 -0.053 0.000 2.394 68 V HA 0.568 4.694 4.120 0.010 0.000 0.282 68 V C -0.464 175.537 176.094 -0.155 0.000 1.031 68 V CA -0.556 61.669 62.300 -0.125 0.000 0.881 68 V CB 1.370 33.071 31.823 -0.202 0.000 0.982 68 V HN 0.829 nan 8.190 nan 0.000 0.451 69 Q N 3.127 122.839 119.800 -0.147 0.000 2.292 69 Q HA 0.737 5.083 4.340 0.010 0.000 0.270 69 Q C -0.773 175.151 176.000 -0.127 0.000 1.024 69 Q CA -0.654 55.072 55.803 -0.128 0.000 0.768 69 Q CB 2.081 30.772 28.738 -0.078 0.000 1.250 69 Q HN 1.144 nan 8.270 nan 0.000 0.447 70 A N 3.378 126.116 122.820 -0.137 0.000 2.540 70 A HA 0.689 5.015 4.320 0.010 0.000 0.340 70 A C 0.720 178.315 177.584 0.019 0.000 1.424 70 A CA 0.454 52.460 52.037 -0.050 0.000 0.940 70 A CB -0.141 18.816 19.000 -0.072 0.000 1.149 70 A HN 1.115 nan 8.150 nan 0.000 0.505 71 G N 2.430 111.242 108.800 0.021 0.000 2.595 71 G HA2 -0.343 3.623 3.960 0.010 0.000 0.297 71 G HA3 -0.343 3.623 3.960 0.010 0.000 0.297 71 G C 0.716 175.619 174.900 0.004 0.000 1.181 71 G CA 0.505 45.619 45.100 0.024 0.000 0.963 71 G HN 0.664 nan 8.290 nan 0.000 0.541 72 N N 0.728 119.434 118.700 0.010 0.000 2.280 72 N HA 0.240 4.986 4.740 0.010 0.000 0.192 72 N C 0.316 175.822 175.510 -0.007 0.000 1.109 72 N CA 0.850 53.900 53.050 -0.000 0.000 0.855 72 N CB 1.093 39.584 38.487 0.007 0.000 0.974 72 N HN 0.446 nan 8.380 nan 0.000 0.482 73 V N 2.036 121.944 119.914 -0.009 0.000 2.394 73 V HA 0.206 4.332 4.120 0.010 0.000 0.282 73 V C 0.268 176.325 176.094 -0.061 0.000 1.031 73 V CA -0.846 61.442 62.300 -0.020 0.000 0.881 73 V CB 1.898 33.725 31.823 0.006 0.000 0.982 73 V HN -0.010 nan 8.190 nan 0.000 0.451 74 Q N 3.643 123.408 119.800 -0.059 0.000 2.295 74 Q HA 0.395 4.741 4.340 0.010 0.000 0.259 74 Q C -0.754 175.179 176.000 -0.111 0.000 0.976 74 Q CA -0.461 55.293 55.803 -0.081 0.000 0.923 74 Q CB 1.554 30.260 28.738 -0.053 0.000 1.185 74 Q HN 0.451 nan 8.270 nan 0.000 0.410 75 L N 2.308 123.423 121.223 -0.180 0.000 2.357 75 L HA 0.377 4.722 4.340 0.010 0.000 0.273 75 L C 0.469 177.253 176.870 -0.143 0.000 1.080 75 L CA 0.049 54.754 54.840 -0.225 0.000 0.803 75 L CB 0.923 42.712 42.059 -0.450 0.000 1.174 75 L HN 0.411 nan 8.230 nan 0.000 0.443 76 R N 1.871 122.310 120.500 -0.101 0.000 2.265 76 R HA 0.515 4.861 4.340 0.010 0.000 0.328 76 R C -1.083 175.189 176.300 -0.046 0.000 0.969 76 R CA -0.548 55.522 56.100 -0.050 0.000 0.832 76 R CB 1.381 31.668 30.300 -0.021 0.000 1.139 76 R HN 0.506 nan 8.270 nan 0.000 0.457 77 V N 7.466 127.365 119.914 -0.025 0.000 2.488 77 V HA 0.235 4.361 4.120 0.010 0.000 0.277 77 V C 0.603 176.713 176.094 0.025 0.000 1.046 77 V CA -0.001 62.288 62.300 -0.018 0.000 0.986 77 V CB 0.868 32.677 31.823 -0.023 0.000 0.989 77 V HN 0.891 nan 8.190 nan 0.000 0.475 78 I N 4.174 124.753 120.570 0.016 0.000 4.009 78 I HA 0.802 4.978 4.170 0.010 0.000 0.331 78 I C 0.487 176.628 176.117 0.039 0.000 1.462 78 I CA 0.083 61.403 61.300 0.033 0.000 1.117 78 I CB 0.261 38.273 38.000 0.020 0.000 1.091 78 I HN 0.776 nan 8.210 nan 0.000 0.410 79 G N 1.573 110.400 108.800 0.044 0.000 2.556 79 G HA2 0.482 4.448 3.960 0.010 0.000 0.294 79 G HA3 0.482 4.448 3.960 0.010 0.000 0.294 79 G C -1.784 173.137 174.900 0.035 0.000 1.516 79 G CA -0.508 44.608 45.100 0.027 0.000 0.824 79 G HN 0.464 nan 8.290 nan 0.000 0.535 80 H N -1.347 117.664 119.070 -0.098 0.000 2.974 80 H HA 0.858 5.419 4.556 0.010 0.000 0.366 80 H C -0.742 174.521 175.328 -0.108 0.000 1.155 80 H CA -0.459 55.486 56.048 -0.172 0.000 1.186 80 H CB 1.661 31.285 29.762 -0.230 0.000 1.799 80 H HN 1.224 nan 8.280 nan 0.000 0.541 81 S N 2.741 118.371 115.700 -0.117 0.000 2.615 81 S HA 0.528 5.004 4.470 0.010 0.000 0.269 81 S C -0.900 173.670 174.600 -0.051 0.000 1.161 81 S CA -1.115 57.025 58.200 -0.101 0.000 0.817 81 S CB 2.546 65.682 63.200 -0.107 0.000 1.131 81 S HN 0.751 nan 8.310 nan 0.000 0.467 82 M N 1.993 121.579 119.600 -0.023 0.000 2.181 82 M HA 0.463 4.949 4.480 0.010 0.000 0.323 82 M C -1.185 175.104 176.300 -0.019 0.000 1.004 82 M CA -0.253 55.038 55.300 -0.015 0.000 0.941 82 M CB 1.676 34.287 32.600 0.018 0.000 1.579 82 M HN 0.886 nan 8.290 nan 0.000 0.427 83 Q N 5.399 125.185 119.800 -0.023 0.000 2.381 83 Q HA 0.317 4.663 4.340 0.010 0.000 0.263 83 Q C -0.263 175.715 176.000 -0.035 0.000 1.030 83 Q CA -0.432 55.362 55.803 -0.014 0.000 0.772 83 Q CB 0.801 29.547 28.738 0.014 0.000 1.232 83 Q HN 1.028 nan 8.270 nan 0.000 0.476 84 N N 1.779 120.456 118.700 -0.038 0.000 1.194 84 N HA -0.306 4.440 4.740 0.010 0.000 0.131 84 N C 0.179 175.638 175.510 -0.085 0.000 0.688 84 N CA 1.990 55.008 53.050 -0.054 0.000 0.927 84 N CB -1.219 37.228 38.487 -0.066 0.000 1.224 84 N HN 0.733 nan 8.380 nan 0.000 0.529 85 C N 1.675 120.909 119.300 -0.109 0.000 2.625 85 C HA 0.433 4.899 4.460 0.010 0.000 0.285 85 C C 0.979 175.941 174.990 -0.048 0.000 1.279 85 C CA -0.433 58.511 59.018 -0.124 0.000 1.698 85 C CB -1.586 26.058 27.740 -0.159 0.000 1.821 85 C HN 0.163 nan 8.230 nan 0.000 0.600 86 L N 0.770 121.959 121.223 -0.057 0.000 2.334 86 L HA 0.526 4.872 4.340 0.010 0.000 0.272 86 L C -0.256 176.585 176.870 -0.049 0.000 1.020 86 L CA -0.423 54.401 54.840 -0.027 0.000 0.812 86 L CB 1.369 43.422 42.059 -0.010 0.000 1.264 86 L HN 0.050 nan 8.230 nan 0.000 0.439 87 L N 3.259 124.438 121.223 -0.073 0.000 2.296 87 L HA 0.465 4.811 4.340 0.010 0.000 0.286 87 L C -0.616 176.149 176.870 -0.175 0.000 1.023 87 L CA -0.483 54.285 54.840 -0.120 0.000 0.812 87 L CB 1.301 43.273 42.059 -0.144 0.000 1.223 87 L HN 0.674 nan 8.230 nan 0.000 0.421 88 R N 5.953 126.335 120.500 -0.196 0.000 2.265 88 R HA 0.556 4.902 4.340 0.010 0.000 0.328 88 R C -1.185 174.940 176.300 -0.291 0.000 0.969 88 R CA -0.613 55.316 56.100 -0.285 0.000 0.832 88 R CB 1.579 31.744 30.300 -0.224 0.000 1.139 88 R HN 0.528 nan 8.270 nan 0.000 0.457 89 L N 3.280 124.300 121.223 -0.338 0.000 2.298 89 L HA 0.402 4.747 4.340 0.010 0.000 0.284 89 L C -0.145 176.596 176.870 -0.214 0.000 1.013 89 L CA -0.972 53.694 54.840 -0.291 0.000 0.824 89 L CB 1.532 43.382 42.059 -0.349 0.000 1.221 89 L HN 0.286 nan 8.230 nan 0.000 0.418 90 K N 3.466 123.782 120.400 -0.140 0.000 2.312 90 K HA 0.445 4.771 4.320 0.010 0.000 0.287 90 K C -0.571 175.993 176.600 -0.060 0.000 1.062 90 K CA -0.383 55.854 56.287 -0.083 0.000 0.934 90 K CB 0.862 33.330 32.500 -0.054 0.000 1.027 90 K HN 0.384 nan 8.250 nan 0.000 0.478 91 V N 0.872 120.765 119.914 -0.035 0.000 2.994 91 V HA 0.441 4.567 4.120 0.010 0.000 0.318 91 V C 0.602 176.710 176.094 0.024 0.000 1.085 91 V CA -0.439 61.840 62.300 -0.035 0.000 0.998 91 V CB 1.790 33.541 31.823 -0.120 0.000 1.063 91 V HN 0.875 nan 8.190 nan 0.000 0.447 92 D N -0.228 120.182 120.400 0.016 0.000 2.355 92 D HA 0.027 4.673 4.640 0.010 0.000 0.218 92 D C 0.528 176.874 176.300 0.077 0.000 1.004 92 D CA 0.367 54.389 54.000 0.038 0.000 0.880 92 D CB 0.148 40.961 40.800 0.021 0.000 0.911 92 D HN 0.611 nan 8.370 nan 0.000 0.528 93 T N -0.010 114.624 114.554 0.133 0.000 2.841 93 T HA 0.347 4.703 4.350 0.010 0.000 0.283 93 T C -0.825 174.106 174.700 0.384 0.000 1.000 93 T CA -0.704 61.534 62.100 0.231 0.000 0.977 93 T CB 2.053 71.082 68.868 0.267 0.000 0.979 93 T HN -0.011 nan 8.240 nan 0.000 0.446 94 S N 2.879 118.715 115.700 0.227 0.000 2.475 94 S HA 0.232 4.708 4.470 0.010 0.000 0.281 94 S C 0.229 174.747 174.600 -0.135 0.000 1.198 94 S CA -0.764 57.498 58.200 0.102 0.000 1.063 94 S CB 0.117 63.331 63.200 0.025 0.000 0.972 94 S HN 0.617 nan 8.310 nan 0.000 0.486 95 N N 5.789 124.082 118.700 -0.678 0.000 2.417 95 N HA 0.094 4.840 4.740 0.010 0.000 0.272 95 N C -1.403 173.763 175.510 -0.573 0.000 1.304 95 N CA -1.637 50.631 53.050 -1.304 0.000 0.906 95 N CB 1.023 38.375 38.487 -1.891 0.000 1.135 95 N HN 0.466 nan 8.380 nan 0.000 0.483 96 P HA -0.054 nan 4.420 nan 0.000 0.230 96 P C -0.024 177.174 177.300 -0.170 0.000 1.158 96 P CA 1.055 64.040 63.100 -0.191 0.000 0.769 96 P CB 0.315 31.952 31.700 -0.105 0.000 0.807 97 K N -0.661 119.602 120.400 -0.229 0.000 2.397 97 K HA 0.148 4.474 4.320 0.010 0.000 0.202 97 K C 0.143 176.650 176.600 -0.155 0.000 1.022 97 K CA -0.041 56.154 56.287 -0.153 0.000 1.141 97 K CB 0.024 32.452 32.500 -0.120 0.000 0.857 97 K HN -0.023 nan 8.250 nan 0.000 0.514 98 T N 4.534 118.969 114.554 -0.198 0.000 2.831 98 T HA 0.046 4.402 4.350 0.010 0.000 0.291 98 T C -1.914 172.767 174.700 -0.031 0.000 0.981 98 T CA -0.759 61.259 62.100 -0.137 0.000 1.174 98 T CB 0.327 69.114 68.868 -0.135 0.000 0.929 98 T HN 0.162 nan 8.240 nan 0.000 0.532 99 P HA 0.339 nan 4.420 nan 0.000 0.280 99 P C -0.482 176.898 177.300 0.134 0.000 1.272 99 P CA -0.935 62.193 63.100 0.047 0.000 0.819 99 P CB 0.882 32.595 31.700 0.020 0.000 1.122 100 K N 0.741 121.182 120.400 0.068 0.000 2.447 100 K HA 0.138 4.464 4.320 0.010 0.000 0.281 100 K C -0.188 176.471 176.600 0.099 0.000 1.031 100 K CA 0.645 56.957 56.287 0.041 0.000 1.019 100 K CB -0.325 32.168 32.500 -0.013 0.000 0.918 100 K HN 0.544 nan 8.250 nan 0.000 0.476 101 Y N -0.372 119.893 120.300 -0.059 0.000 2.615 101 Y HA 0.617 5.172 4.550 0.009 0.000 0.341 101 Y C -1.188 174.657 175.900 -0.092 0.000 1.089 101 Y CA -1.368 56.703 58.100 -0.049 0.000 1.049 101 Y CB 1.599 40.133 38.460 0.123 0.000 1.296 101 Y HN 0.292 nan 8.280 nan 0.000 0.470 102 K N 1.871 122.306 120.400 0.058 0.000 2.508 102 K HA 0.510 4.836 4.320 0.010 0.000 0.260 102 K C -2.000 174.778 176.600 0.296 0.000 0.949 102 K CA -0.745 55.524 56.287 -0.029 0.000 0.834 102 K CB 2.593 35.074 32.500 -0.031 0.000 1.365 102 K HN 0.702 nan 8.250 nan 0.000 0.437 103 F N 2.444 122.475 119.950 0.134 0.000 2.404 103 F HA 0.397 4.930 4.527 0.009 0.000 0.354 103 F C 0.242 176.069 175.800 0.045 0.000 1.122 103 F CA -1.162 56.904 58.000 0.110 0.000 1.080 103 F CB 1.578 40.611 39.000 0.054 0.000 1.131 103 F HN 0.128 nan 8.300 nan 0.000 0.471 104 V N 1.702 121.754 119.914 0.229 0.000 2.914 104 V HA 0.622 4.748 4.120 0.010 0.000 0.314 104 V C -0.894 175.260 176.094 0.100 0.000 1.084 104 V CA -1.191 61.180 62.300 0.118 0.000 0.963 104 V CB 2.031 33.894 31.823 0.067 0.000 1.025 104 V HN 0.836 nan 8.190 nan 0.000 0.432 105 R N 3.165 123.717 120.500 0.087 0.000 2.265 105 R HA 0.685 5.030 4.340 0.010 0.000 0.328 105 R C -0.163 176.235 176.300 0.162 0.000 0.969 105 R CA -0.630 55.547 56.100 0.127 0.000 0.832 105 R CB 1.011 31.335 30.300 0.041 0.000 1.139 105 R HN 0.943 nan 8.270 nan 0.000 0.457 106 I N 0.026 120.728 120.570 0.221 0.000 3.021 106 I HA 0.309 4.485 4.170 0.010 0.000 0.303 106 I C -0.193 176.042 176.117 0.197 0.000 1.044 106 I CA -0.826 60.551 61.300 0.129 0.000 1.266 106 I CB 0.865 38.872 38.000 0.011 0.000 1.447 106 I HN 0.366 nan 8.210 nan 0.000 0.593 107 Q N 1.955 121.829 119.800 0.124 0.000 2.215 107 Q HA 0.501 4.847 4.340 0.010 0.000 0.256 107 Q C -2.433 173.622 176.000 0.091 0.000 0.972 107 Q CA -2.019 53.867 55.803 0.137 0.000 0.889 107 Q CB 1.020 29.824 28.738 0.110 0.000 1.281 107 Q HN 0.470 nan 8.270 nan 0.000 0.456 108 P HA 0.002 nan 4.420 nan 0.000 0.266 108 P C 0.509 177.802 177.300 -0.012 0.000 1.195 108 P CA 0.876 63.972 63.100 -0.008 0.000 0.768 108 P CB 0.476 32.114 31.700 -0.103 0.000 0.838 109 G N 1.406 110.181 108.800 -0.042 0.000 2.217 109 G HA2 -0.222 3.744 3.960 0.010 0.000 0.246 109 G HA3 -0.222 3.744 3.960 0.010 0.000 0.246 109 G C 0.138 175.023 174.900 -0.025 0.000 0.990 109 G CA -0.193 44.880 45.100 -0.045 0.000 0.627 109 G HN 0.605 nan 8.290 nan 0.000 0.522 110 Q N 1.003 120.806 119.800 0.004 0.000 2.260 110 Q HA 0.562 4.908 4.340 0.010 0.000 0.242 110 Q C 0.578 176.604 176.000 0.043 0.000 0.932 110 Q CA 0.358 56.178 55.803 0.030 0.000 0.891 110 Q CB 1.184 29.948 28.738 0.043 0.000 1.222 110 Q HN 0.505 nan 8.270 nan 0.000 0.453 111 T N -1.248 113.333 114.554 0.045 0.000 2.952 111 T HA 0.804 5.160 4.350 0.010 0.000 0.286 111 T C -0.542 174.242 174.700 0.139 0.000 1.024 111 T CA -0.697 61.382 62.100 -0.036 0.000 1.029 111 T CB 0.760 69.561 68.868 -0.111 0.000 1.094 111 T HN 0.541 nan 8.240 nan 0.000 0.515 112 F N -2.168 117.696 119.950 -0.144 0.000 2.770 112 F HA 0.707 5.239 4.527 0.009 0.000 0.313 112 F C -1.043 174.593 175.800 -0.273 0.000 1.154 112 F CA -1.312 56.592 58.000 -0.160 0.000 0.923 112 F CB 0.827 39.710 39.000 -0.196 0.000 1.301 112 F HN 0.568 nan 8.300 nan 0.000 0.449 113 S N 1.072 116.613 115.700 -0.265 0.000 2.508 113 S HA 0.704 5.180 4.470 0.010 0.000 0.284 113 S C -0.745 173.524 174.600 -0.551 0.000 1.192 113 S CA -0.722 57.152 58.200 -0.543 0.000 1.070 113 S CB 1.677 64.500 63.200 -0.628 0.000 1.004 113 S HN 0.545 nan 8.310 nan 0.000 0.493 114 V N 3.738 123.299 119.914 -0.588 0.000 2.417 114 V HA 0.340 4.466 4.120 0.010 0.000 0.291 114 V C -0.450 175.495 176.094 -0.249 0.000 1.024 114 V CA -0.726 61.344 62.300 -0.384 0.000 0.861 114 V CB 1.387 32.859 31.823 -0.585 0.000 0.985 114 V HN 0.709 nan 8.190 nan 0.000 0.436 115 L N 5.817 127.142 121.223 0.170 0.000 2.302 115 L HA 0.649 4.995 4.340 0.010 0.000 0.285 115 L C 0.739 177.711 176.870 0.169 0.000 1.090 115 L CA 0.019 54.982 54.840 0.205 0.000 0.866 115 L CB 0.385 42.634 42.059 0.316 0.000 1.244 115 L HN 0.750 nan 8.230 nan 0.000 0.435 116 A N 4.625 127.535 122.820 0.150 0.000 2.492 116 A HA 0.418 4.744 4.320 0.010 0.000 0.254 116 A C -0.130 177.545 177.584 0.150 0.000 1.091 116 A CA -0.151 51.991 52.037 0.175 0.000 0.768 116 A CB -0.311 18.817 19.000 0.212 0.000 1.028 116 A HN 0.782 nan 8.150 nan 0.000 0.498 117 C N 1.915 121.304 119.300 0.149 0.000 2.507 117 C HA 0.579 5.045 4.460 0.010 0.000 0.319 117 C C -0.748 174.371 174.990 0.214 0.000 1.208 117 C CA -0.483 58.630 59.018 0.158 0.000 1.619 117 C CB 1.185 29.002 27.740 0.128 0.000 2.230 117 C HN 0.779 nan 8.230 nan 0.000 0.492 118 Y N 2.997 123.325 120.300 0.046 0.000 2.464 118 Y HA 0.321 4.877 4.550 0.009 0.000 0.326 118 Y C 0.692 176.610 175.900 0.030 0.000 0.969 118 Y CA -0.943 57.178 58.100 0.036 0.000 1.270 118 Y CB -0.151 38.330 38.460 0.035 0.000 1.103 118 Y HN 0.935 nan 8.280 nan 0.000 0.491 119 N N 4.392 123.088 118.700 -0.006 0.000 2.686 119 N HA -0.265 4.481 4.740 0.010 0.000 0.261 119 N C 0.952 176.433 175.510 -0.049 0.000 1.001 119 N CA 0.761 53.754 53.050 -0.095 0.000 0.764 119 N CB -0.781 37.556 38.487 -0.250 0.000 0.898 119 N HN 1.162 nan 8.380 nan 0.000 0.544 120 G N -0.992 107.812 108.800 0.008 0.000 2.268 120 G HA2 -0.323 3.643 3.960 0.010 0.000 0.240 120 G HA3 -0.323 3.643 3.960 0.010 0.000 0.240 120 G C 0.036 174.963 174.900 0.045 0.000 1.010 120 G CA 0.369 45.480 45.100 0.017 0.000 0.618 120 G HN 0.687 nan 8.290 nan 0.000 0.516 121 S N 2.291 118.027 115.700 0.059 0.000 2.429 121 S HA 0.658 5.134 4.470 0.010 0.000 0.302 121 S C -2.526 172.145 174.600 0.118 0.000 1.115 121 S CA -1.269 56.979 58.200 0.081 0.000 1.095 121 S CB 1.491 64.734 63.200 0.071 0.000 0.987 121 S HN 0.118 nan 8.310 nan 0.000 0.474 122 P HA 0.120 nan 4.420 nan 0.000 0.263 122 P C -0.075 177.294 177.300 0.115 0.000 1.195 122 P CA 0.168 63.335 63.100 0.111 0.000 0.762 122 P CB 1.048 32.805 31.700 0.095 0.000 0.799 123 S N 2.102 117.875 115.700 0.121 0.000 2.641 123 S HA 0.447 4.923 4.470 0.010 0.000 0.239 123 S C 0.594 175.248 174.600 0.091 0.000 1.081 123 S CA 0.694 58.956 58.200 0.104 0.000 0.904 123 S CB -0.024 63.230 63.200 0.091 0.000 0.803 123 S HN 0.588 nan 8.310 nan 0.000 0.510 124 G N -0.019 108.848 108.800 0.112 0.000 2.601 124 G HA2 0.531 4.497 3.960 0.010 0.000 0.291 124 G HA3 0.531 4.497 3.960 0.010 0.000 0.291 124 G C -2.181 172.805 174.900 0.143 0.000 1.456 124 G CA -0.201 44.972 45.100 0.120 0.000 0.804 124 G HN 0.406 nan 8.290 nan 0.000 0.499 125 V N 0.790 120.782 119.914 0.131 0.000 2.735 125 V HA 0.907 5.033 4.120 0.010 0.000 0.310 125 V C -1.455 174.698 176.094 0.098 0.000 1.061 125 V CA -0.830 61.515 62.300 0.074 0.000 0.913 125 V CB 1.555 33.435 31.823 0.096 0.000 1.005 125 V HN 1.230 nan 8.190 nan 0.000 0.428 126 Y N 2.801 123.083 120.300 -0.030 0.000 2.571 126 Y HA 0.799 5.355 4.550 0.010 0.000 0.341 126 Y C -0.762 175.030 175.900 -0.179 0.000 1.076 126 Y CA -1.328 56.713 58.100 -0.098 0.000 1.029 126 Y CB 1.576 39.979 38.460 -0.095 0.000 1.308 126 Y HN 0.573 nan 8.280 nan 0.000 0.461 127 Q N 2.252 122.004 119.800 -0.080 0.000 2.243 127 Q HA 0.699 5.045 4.340 0.010 0.000 0.252 127 Q C -0.715 175.156 176.000 -0.214 0.000 0.909 127 Q CA -0.264 55.389 55.803 -0.249 0.000 0.922 127 Q CB 1.202 29.755 28.738 -0.310 0.000 1.215 127 Q HN 1.015 nan 8.270 nan 0.000 0.427 128 C N 0.696 119.748 119.300 -0.412 0.000 3.340 128 C HA 1.048 5.514 4.460 0.010 0.000 0.333 128 C C -0.896 173.743 174.990 -0.584 0.000 1.464 128 C CA -0.622 58.138 59.018 -0.431 0.000 1.337 128 C CB 0.976 28.505 27.740 -0.352 0.000 1.740 128 C HN 0.962 nan 8.230 nan 0.000 0.450 129 A N 0.879 123.429 122.820 -0.450 0.000 2.374 129 A HA 0.768 5.094 4.320 0.010 0.000 0.317 129 A C -0.518 176.899 177.584 -0.277 0.000 1.094 129 A CA -0.456 51.374 52.037 -0.345 0.000 0.765 129 A CB 1.201 20.067 19.000 -0.223 0.000 1.268 129 A HN 1.400 nan 8.150 nan 0.000 0.438 130 M N 3.148 122.668 119.600 -0.133 0.000 2.364 130 M HA 0.203 4.689 4.480 0.010 0.000 0.342 130 M C 0.329 176.571 176.300 -0.097 0.000 1.601 130 M CA -0.009 55.245 55.300 -0.077 0.000 1.156 130 M CB -0.242 32.333 32.600 -0.041 0.000 1.912 130 M HN 0.591 nan 8.290 nan 0.000 0.460 131 R N 5.863 126.309 120.500 -0.091 0.000 2.734 131 R HA 0.142 4.488 4.340 0.010 0.000 0.266 131 R C -1.738 174.486 176.300 -0.125 0.000 1.044 131 R CA -1.888 54.158 56.100 -0.090 0.000 1.128 131 R CB -0.803 29.464 30.300 -0.055 0.000 1.010 131 R HN 0.463 nan 8.270 nan 0.000 0.461 132 P HA -0.151 nan 4.420 nan 0.000 0.218 132 P C 0.507 177.641 177.300 -0.276 0.000 1.146 132 P CA 1.364 64.354 63.100 -0.184 0.000 0.813 132 P CB 0.109 31.752 31.700 -0.095 0.000 0.778 133 N N -1.500 117.139 118.700 -0.100 0.000 2.362 133 N HA -0.119 4.627 4.740 0.010 0.000 0.204 133 N C 0.026 175.703 175.510 0.278 0.000 1.166 133 N CA -0.054 53.043 53.050 0.077 0.000 0.831 133 N CB -1.442 37.127 38.487 0.137 0.000 1.008 133 N HN 0.282 nan 8.380 nan 0.000 0.472 134 H N -1.789 117.409 119.070 0.213 0.000 2.958 134 H HA -0.154 4.408 4.556 0.010 0.000 0.274 134 H C -0.376 175.149 175.328 0.328 0.000 1.184 134 H CA 1.320 57.547 56.048 0.298 0.000 1.143 134 H CB -2.548 27.456 29.762 0.403 0.000 1.297 134 H HN 0.645 nan 8.280 nan 0.000 0.356 135 T N -1.552 113.153 114.554 0.252 0.000 2.942 135 T HA 0.714 5.070 4.350 0.010 0.000 0.289 135 T C 0.294 175.035 174.700 0.068 0.000 1.044 135 T CA -1.065 61.120 62.100 0.142 0.000 1.023 135 T CB 2.726 71.634 68.868 0.066 0.000 1.123 135 T HN 0.124 nan 8.240 nan 0.000 0.512 136 I N 1.655 122.286 120.570 0.101 0.000 2.406 136 I HA 0.383 4.559 4.170 0.010 0.000 0.290 136 I C 0.380 176.586 176.117 0.148 0.000 0.999 136 I CA -1.034 60.309 61.300 0.071 0.000 1.124 136 I CB 1.558 39.597 38.000 0.065 0.000 1.289 136 I HN 0.753 nan 8.210 nan 0.000 0.441 137 K N 3.889 124.318 120.400 0.049 0.000 2.295 137 K HA 0.654 4.980 4.320 0.010 0.000 0.270 137 K C 0.407 177.032 176.600 0.041 0.000 1.011 137 K CA -0.286 56.021 56.287 0.033 0.000 0.953 137 K CB 1.088 33.562 32.500 -0.044 0.000 0.956 137 K HN 0.942 nan 8.250 nan 0.000 0.477 138 G N 0.195 109.032 108.800 0.060 0.000 2.350 138 G HA2 0.058 4.024 3.960 0.010 0.000 0.304 138 G HA3 0.058 4.024 3.960 0.010 0.000 0.304 138 G C -0.905 174.064 174.900 0.116 0.000 1.421 138 G CA -0.730 44.365 45.100 -0.009 0.000 0.934 138 G HN 0.586 nan 8.290 nan 0.000 0.632 139 S N -0.296 115.417 115.700 0.023 0.000 2.661 139 S HA 0.678 5.154 4.470 0.010 0.000 0.265 139 S C 1.994 176.692 174.600 0.163 0.000 1.225 139 S CA 0.780 59.015 58.200 0.058 0.000 0.986 139 S CB 1.363 64.544 63.200 -0.031 0.000 1.008 139 S HN 2.253 nan 8.310 nan 0.000 0.565 140 A N 0.118 122.998 122.820 0.101 0.000 1.948 140 A HA -0.079 4.247 4.320 0.010 0.000 0.220 140 A C 2.044 179.645 177.584 0.030 0.000 1.177 140 A CA 1.843 53.949 52.037 0.115 0.000 0.636 140 A CB -1.069 17.965 19.000 0.056 0.000 0.815 140 A HN 0.930 nan 8.150 nan 0.000 0.449 141 L N 0.335 121.537 121.223 -0.035 0.000 2.068 141 L HA -0.063 4.283 4.340 0.010 0.000 0.204 141 L C 1.759 178.590 176.870 -0.066 0.000 1.076 141 L CA 2.322 57.119 54.840 -0.072 0.000 0.753 141 L CB -1.055 40.932 42.059 -0.120 0.000 0.910 141 L HN 0.482 nan 8.230 nan 0.000 0.439 142 N N -0.381 118.264 118.700 -0.093 0.000 2.091 142 N HA -0.161 4.585 4.740 0.010 0.000 0.193 142 N C 1.139 176.500 175.510 -0.248 0.000 1.021 142 N CA 1.170 54.168 53.050 -0.087 0.000 0.862 142 N CB -0.403 37.907 38.487 -0.294 0.000 1.018 142 N HN 0.538 nan 8.380 nan 0.000 0.429 143 G N 0.367 108.720 108.800 -0.745 0.000 3.936 143 G HA2 0.120 4.086 3.960 0.010 0.000 0.296 143 G HA3 0.120 4.086 3.960 0.010 0.000 0.296 143 G C -0.286 174.229 174.900 -0.642 0.000 1.121 143 G CA -0.475 43.661 45.100 -1.606 0.000 0.899 143 G HN 0.204 nan 8.290 nan 0.000 0.542 144 S N -0.177 115.390 115.700 -0.221 0.000 2.546 144 S HA 0.086 4.562 4.470 0.010 0.000 0.290 144 S C 0.786 175.417 174.600 0.052 0.000 1.262 144 S CA -0.588 57.611 58.200 -0.002 0.000 1.083 144 S CB 0.075 63.317 63.200 0.069 0.000 0.859 144 S HN 0.281 nan 8.310 nan 0.000 0.495 145 C N 3.914 123.269 119.300 0.092 0.000 2.334 145 C HA 0.411 4.877 4.460 0.010 0.000 0.395 145 C C 1.929 176.917 174.990 -0.004 0.000 1.507 145 C CA 1.097 60.156 59.018 0.067 0.000 1.494 145 C CB -1.429 26.365 27.740 0.090 0.000 2.509 145 C HN 1.507 nan 8.230 nan 0.000 0.599 146 G N 3.250 112.006 108.800 -0.073 0.000 2.195 146 G HA2 -0.213 3.753 3.960 0.010 0.000 0.246 146 G HA3 -0.213 3.753 3.960 0.010 0.000 0.246 146 G C 0.222 175.115 174.900 -0.012 0.000 0.984 146 G CA 0.202 45.241 45.100 -0.102 0.000 0.633 146 G HN 0.779 nan 8.290 nan 0.000 0.525 147 S N 0.327 116.081 115.700 0.090 0.000 2.549 147 S HA 0.510 4.986 4.470 0.010 0.000 0.283 147 S C 0.639 175.348 174.600 0.182 0.000 1.320 147 S CA 0.203 58.508 58.200 0.174 0.000 1.058 147 S CB 1.689 65.049 63.200 0.266 0.000 0.882 147 S HN 1.526 nan 8.310 nan 0.000 0.498 148 V N 0.970 121.007 119.914 0.205 0.000 2.630 148 V HA 0.979 5.105 4.120 0.010 0.000 0.305 148 V C 0.465 176.814 176.094 0.425 0.000 1.046 148 V CA -0.865 61.577 62.300 0.235 0.000 0.934 148 V CB 1.295 33.235 31.823 0.196 0.000 1.003 148 V HN 0.804 nan 8.190 nan 0.000 0.451 149 G N 2.735 111.773 108.800 0.397 0.000 2.410 149 G HA2 0.825 4.791 3.960 0.010 0.000 0.330 149 G HA3 0.825 4.791 3.960 0.010 0.000 0.330 149 G C -1.154 173.930 174.900 0.307 0.000 1.142 149 G CA -0.617 44.701 45.100 0.364 0.000 0.902 149 G HN 1.518 nan 8.290 nan 0.000 0.491 150 F N -1.043 118.981 119.950 0.123 0.000 2.719 150 F HA 0.565 5.097 4.527 0.008 0.000 0.309 150 F C -1.133 174.611 175.800 -0.093 0.000 1.138 150 F CA -1.562 56.388 58.000 -0.084 0.000 0.943 150 F CB 1.306 40.153 39.000 -0.255 0.000 1.304 150 F HN 0.324 nan 8.300 nan 0.000 0.445 151 N N 1.771 120.382 118.700 -0.148 0.000 2.319 151 N HA 0.621 5.367 4.740 0.010 0.000 0.305 151 N C -1.458 173.685 175.510 -0.612 0.000 1.103 151 N CA -0.535 52.197 53.050 -0.531 0.000 0.815 151 N CB 2.851 41.157 38.487 -0.302 0.000 1.288 151 N HN 0.607 nan 8.380 nan 0.000 0.493 152 I N 0.972 120.805 120.570 -1.228 0.000 2.362 152 I HA 0.171 4.347 4.170 0.010 0.000 0.289 152 I C -0.525 175.355 176.117 -0.396 0.000 0.994 152 I CA -0.590 60.353 61.300 -0.595 0.000 1.158 152 I CB 1.492 39.302 38.000 -0.317 0.000 1.315 152 I HN 0.347 nan 8.210 nan 0.000 0.451 153 D N 5.972 126.269 120.400 -0.171 0.000 2.454 153 D HA 0.363 5.009 4.640 0.010 0.000 0.247 153 D C -0.075 176.283 176.300 0.097 0.000 1.129 153 D CA 0.037 54.012 54.000 -0.043 0.000 0.877 153 D CB 0.516 41.343 40.800 0.045 0.000 1.082 153 D HN 0.439 nan 8.370 nan 0.000 0.537 154 Y N 1.904 122.226 120.300 0.037 0.000 2.819 154 Y HA -0.456 4.099 4.550 0.008 0.000 0.471 154 Y C 1.654 177.559 175.900 0.008 0.000 1.148 154 Y CA 1.851 59.969 58.100 0.030 0.000 2.713 154 Y CB -1.153 37.322 38.460 0.025 0.000 1.168 154 Y HN 0.572 nan 8.280 nan 0.000 0.618 155 D N -0.345 120.167 120.400 0.187 0.000 2.398 155 D HA 0.195 4.841 4.640 0.010 0.000 0.210 155 D C 0.073 176.389 176.300 0.026 0.000 1.094 155 D CA 0.681 54.728 54.000 0.078 0.000 0.839 155 D CB -0.205 40.633 40.800 0.062 0.000 0.963 155 D HN 0.347 nan 8.370 nan 0.000 0.506 156 C N 1.273 120.585 119.300 0.020 0.000 2.329 156 C HA 0.627 5.093 4.460 0.010 0.000 0.329 156 C C -0.212 174.718 174.990 -0.100 0.000 1.275 156 C CA -0.470 58.533 59.018 -0.026 0.000 1.726 156 C CB 0.461 28.193 27.740 -0.014 0.000 2.291 156 C HN 0.097 nan 8.230 nan 0.000 0.514 157 V N 6.756 126.579 119.914 -0.151 0.000 2.348 157 V HA 0.319 4.445 4.120 0.010 0.000 0.270 157 V C 0.389 176.269 176.094 -0.357 0.000 1.037 157 V CA 0.071 62.158 62.300 -0.355 0.000 0.872 157 V CB 1.282 32.732 31.823 -0.623 0.000 1.002 157 V HN 0.959 nan 8.190 nan 0.000 0.464 158 S N 5.905 121.439 115.700 -0.276 0.000 2.409 158 S HA 0.536 5.012 4.470 0.010 0.000 0.308 158 S C -0.362 174.169 174.600 -0.115 0.000 1.080 158 S CA -0.315 57.811 58.200 -0.122 0.000 1.081 158 S CB -0.157 62.999 63.200 -0.072 0.000 1.009 158 S HN 0.453 nan 8.310 nan 0.000 0.502 159 F N 1.917 121.986 119.950 0.198 0.000 2.438 159 F HA 0.229 4.763 4.527 0.011 0.000 0.356 159 F C 1.533 177.359 175.800 0.043 0.000 1.099 159 F CA -0.893 57.194 58.000 0.144 0.000 1.185 159 F CB 0.435 39.529 39.000 0.157 0.000 1.115 159 F HN 0.717 nan 8.300 nan 0.000 0.526 160 C N 1.609 120.969 119.300 0.099 0.000 3.724 160 C HA 0.443 4.909 4.460 0.010 0.000 0.327 160 C C -0.526 174.457 174.990 -0.013 0.000 1.490 160 C CA -0.698 58.310 59.018 -0.016 0.000 1.825 160 C CB -1.170 26.477 27.740 -0.155 0.000 2.613 160 C HN 0.720 nan 8.230 nan 0.000 0.692 161 Y N 0.969 121.127 120.300 -0.235 0.000 2.519 161 Y HA 0.672 5.228 4.550 0.010 0.000 0.336 161 Y C -1.235 174.581 175.900 -0.140 0.000 1.089 161 Y CA -1.121 56.830 58.100 -0.248 0.000 1.025 161 Y CB 1.568 39.633 38.460 -0.657 0.000 1.318 161 Y HN 0.280 nan 8.280 nan 0.000 0.452 162 M N 5.934 125.005 119.600 -0.881 0.000 2.267 162 M HA 0.402 4.888 4.480 0.010 0.000 0.289 162 M C -1.720 174.055 176.300 -0.874 0.000 1.043 162 M CA -0.557 54.349 55.300 -0.656 0.000 0.928 162 M CB 1.146 33.551 32.600 -0.324 0.000 1.613 162 M HN 0.771 nan 8.290 nan 0.000 0.450 163 H N 4.575 123.387 119.070 -0.430 0.000 2.886 163 H HA 0.149 4.711 4.556 0.009 0.000 0.329 163 H C 0.018 175.322 175.328 -0.041 0.000 1.044 163 H CA 0.877 56.873 56.048 -0.086 0.000 1.456 163 H CB 0.708 30.529 29.762 0.097 0.000 1.464 163 H HN 0.769 nan 8.280 nan 0.000 0.573 164 H N 1.351 120.539 119.070 0.196 0.000 2.258 164 H HA 0.178 4.740 4.556 0.010 0.000 0.250 164 H C 0.248 175.830 175.328 0.422 0.000 0.908 164 H CA 0.261 56.474 56.048 0.276 0.000 1.096 164 H CB 1.088 30.952 29.762 0.170 0.000 1.422 164 H HN 0.395 nan 8.280 nan 0.000 0.469 165 M N 0.996 120.906 119.600 0.516 0.000 2.530 165 M HA 0.269 4.755 4.480 0.010 0.000 0.307 165 M C -0.484 175.969 176.300 0.254 0.000 1.161 165 M CA -0.509 54.988 55.300 0.329 0.000 0.903 165 M CB 2.598 35.361 32.600 0.273 0.000 1.711 165 M HN 0.119 nan 8.290 nan 0.000 0.451 166 E N 2.131 122.391 120.200 0.100 0.000 2.113 166 E HA 0.505 4.861 4.350 0.010 0.000 0.273 166 E C -1.484 175.039 176.600 -0.127 0.000 0.924 166 E CA -0.628 55.694 56.400 -0.131 0.000 0.764 166 E CB 1.112 30.737 29.700 -0.125 0.000 1.104 166 E HN 0.389 nan 8.360 nan 0.000 0.406 167 L N 5.686 126.799 121.223 -0.183 0.000 2.421 167 L HA 0.423 4.769 4.340 0.010 0.000 0.263 167 L C -2.097 174.704 176.870 -0.115 0.000 1.122 167 L CA -2.273 52.495 54.840 -0.121 0.000 0.804 167 L CB 0.193 42.171 42.059 -0.135 0.000 1.150 167 L HN 0.572 nan 8.230 nan 0.000 0.457 168 P HA 0.013 nan 4.420 nan 0.000 0.266 168 P C 0.014 177.280 177.300 -0.057 0.000 1.186 168 P CA 0.533 63.603 63.100 -0.049 0.000 0.767 168 P CB 0.092 31.779 31.700 -0.021 0.000 0.820 169 T N -0.627 113.896 114.554 -0.052 0.000 4.039 169 T HA -0.173 4.183 4.350 0.010 0.000 0.352 169 T C 0.686 175.346 174.700 -0.066 0.000 0.756 169 T CA 0.607 62.678 62.100 -0.048 0.000 1.923 169 T CB -2.710 66.139 68.868 -0.031 0.000 1.848 169 T HN 1.161 nan 8.240 nan 0.000 0.835 170 G N -1.248 107.493 108.800 -0.099 0.000 2.333 170 G HA2 0.073 4.039 3.960 0.010 0.000 0.296 170 G HA3 0.073 4.039 3.960 0.010 0.000 0.296 170 G C -0.080 174.737 174.900 -0.138 0.000 1.059 170 G CA -0.149 44.879 45.100 -0.120 0.000 1.050 170 G HN 1.806 nan 8.290 nan 0.000 0.508 171 V N 0.064 119.843 119.914 -0.225 0.000 2.656 171 V HA 0.692 4.818 4.120 0.010 0.000 0.307 171 V C -0.083 175.832 176.094 -0.299 0.000 1.051 171 V CA -1.122 61.082 62.300 -0.159 0.000 0.893 171 V CB 2.069 33.837 31.823 -0.093 0.000 0.999 171 V HN 0.476 nan 8.190 nan 0.000 0.426 172 H N 1.527 120.624 119.070 0.045 0.000 2.524 172 H HA 0.830 5.393 4.556 0.010 0.000 0.353 172 H C 0.007 175.420 175.328 0.141 0.000 1.136 172 H CA 0.005 56.140 56.048 0.146 0.000 1.193 172 H CB 1.899 31.850 29.762 0.316 0.000 1.558 172 H HN 0.961 nan 8.280 nan 0.000 0.515 173 A N 2.027 125.006 122.820 0.265 0.000 2.337 173 A HA 0.856 5.181 4.320 0.010 0.000 0.331 173 A C 0.050 177.949 177.584 0.526 0.000 1.137 173 A CA 0.055 52.231 52.037 0.232 0.000 0.807 173 A CB 1.232 20.154 19.000 -0.130 0.000 1.250 173 A HN 0.832 nan 8.150 nan 0.000 0.468 174 G N -0.997 108.121 108.800 0.530 0.000 2.706 174 G HA2 0.629 4.595 3.960 0.010 0.000 0.307 174 G HA3 0.629 4.595 3.960 0.010 0.000 0.307 174 G C -0.994 173.792 174.900 -0.189 0.000 1.307 174 G CA 0.100 45.247 45.100 0.079 0.000 0.790 174 G HN 0.935 nan 8.290 nan 0.000 0.503 175 T N -0.106 114.187 114.554 -0.435 0.000 2.883 175 T HA 0.543 4.899 4.350 0.010 0.000 0.296 175 T C -0.947 173.624 174.700 -0.214 0.000 1.117 175 T CA -0.276 61.508 62.100 -0.527 0.000 1.006 175 T CB 1.671 69.951 68.868 -0.981 0.000 1.191 175 T HN 0.823 nan 8.240 nan 0.000 0.508 176 D N 1.139 121.354 120.400 -0.308 0.000 2.447 176 D HA 0.161 4.807 4.640 0.010 0.000 0.265 176 D C 1.041 177.148 176.300 -0.321 0.000 1.250 176 D CA -0.604 53.279 54.000 -0.194 0.000 1.046 176 D CB 0.326 40.974 40.800 -0.253 0.000 1.095 176 D HN 0.221 nan 8.370 nan 0.000 0.555 177 L N -0.525 120.437 121.223 -0.435 0.000 2.627 177 L HA 0.105 4.451 4.340 0.010 0.000 0.233 177 L C 1.142 177.617 176.870 -0.659 0.000 1.144 177 L CA 0.845 55.191 54.840 -0.823 0.000 0.892 177 L CB -1.105 39.931 42.059 -1.705 0.000 1.039 177 L HN 0.520 nan 8.230 nan 0.000 0.442 178 E N -0.695 119.306 120.200 -0.331 0.000 2.481 178 E HA 0.164 4.520 4.350 0.010 0.000 0.198 178 E C 1.250 177.761 176.600 -0.149 0.000 1.027 178 E CA 0.416 56.721 56.400 -0.157 0.000 0.900 178 E CB 0.463 30.114 29.700 -0.080 0.000 0.993 178 E HN 0.447 nan 8.360 nan 0.000 0.482 179 G N 2.187 110.855 108.800 -0.221 0.000 2.141 179 G HA2 -0.292 3.674 3.960 0.010 0.000 0.242 179 G HA3 -0.292 3.674 3.960 0.010 0.000 0.242 179 G C 0.144 174.882 174.900 -0.270 0.000 0.982 179 G CA 0.131 45.090 45.100 -0.235 0.000 0.662 179 G HN 0.073 nan 8.290 nan 0.000 0.527 180 K N 0.212 120.453 120.400 -0.265 0.000 2.262 180 K HA 0.611 4.936 4.320 0.010 0.000 0.282 180 K C 0.419 176.839 176.600 -0.300 0.000 1.066 180 K CA -0.677 55.479 56.287 -0.218 0.000 0.901 180 K CB 0.042 32.421 32.500 -0.202 0.000 1.089 180 K HN 0.089 nan 8.250 nan 0.000 0.476 181 F N 2.781 122.599 119.950 -0.221 0.000 2.595 181 F HA -0.018 4.515 4.527 0.010 0.000 0.359 181 F C 0.333 176.046 175.800 -0.145 0.000 1.147 181 F CA 0.586 58.506 58.000 -0.134 0.000 1.341 181 F CB 0.346 39.333 39.000 -0.022 0.000 1.104 181 F HN 0.436 nan 8.300 nan 0.000 0.603 182 Y N 2.002 122.489 120.300 0.311 0.000 2.336 182 Y HA 0.458 5.014 4.550 0.010 0.000 0.335 182 Y C 0.802 176.920 175.900 0.363 0.000 1.046 182 Y CA 0.197 58.477 58.100 0.301 0.000 1.198 182 Y CB 0.688 39.364 38.460 0.359 0.000 1.182 182 Y HN 0.862 nan 8.280 nan 0.000 0.502 183 G N 4.362 113.224 108.800 0.102 0.000 2.750 183 G HA2 -0.196 3.770 3.960 0.010 0.000 0.228 183 G HA3 -0.196 3.770 3.960 0.010 0.000 0.228 183 G C -2.512 172.210 174.900 -0.297 0.000 1.367 183 G CA -0.823 44.111 45.100 -0.277 0.000 0.871 183 G HN 0.541 nan 8.290 nan 0.000 0.560 184 P HA 0.410 nan 4.420 nan 0.000 0.228 184 P C -0.471 176.421 177.300 -0.680 0.000 1.764 184 P CA -0.022 62.738 63.100 -0.566 0.000 0.929 184 P CB -0.535 30.864 31.700 -0.502 0.000 1.675 185 F N 0.431 120.257 119.950 -0.208 0.000 2.470 185 F HA 0.500 5.033 4.527 0.010 0.000 0.329 185 F C 0.939 176.137 175.800 -1.004 0.000 1.072 185 F CA -1.178 56.567 58.000 -0.424 0.000 0.989 185 F CB 1.498 40.357 39.000 -0.235 0.000 1.193 185 F HN -0.188 nan 8.300 nan 0.000 0.481 186 V N -1.713 117.813 119.914 -0.646 0.000 3.040 186 V HA 0.555 4.681 4.120 0.010 0.000 0.312 186 V C -1.094 174.808 176.094 -0.321 0.000 1.115 186 V CA -1.152 60.776 62.300 -0.620 0.000 0.998 186 V CB 1.991 33.689 31.823 -0.209 0.000 1.042 186 V HN 0.703 nan 8.190 nan 0.000 0.433 187 D N 2.045 122.456 120.400 0.020 0.000 2.845 187 D HA 0.311 4.957 4.640 0.010 0.000 0.235 187 D C 0.260 176.716 176.300 0.260 0.000 1.158 187 D CA -0.207 53.979 54.000 0.309 0.000 0.990 187 D CB -0.313 40.825 40.800 0.563 0.000 1.094 187 D HN 0.865 nan 8.370 nan 0.000 0.486 188 R N -1.003 119.570 120.500 0.122 0.000 2.707 188 R HA 0.444 4.790 4.340 0.010 0.000 0.272 188 R C -0.988 175.331 176.300 0.032 0.000 1.011 188 R CA -1.080 55.068 56.100 0.080 0.000 0.893 188 R CB 0.712 31.058 30.300 0.078 0.000 1.233 188 R HN -0.080 nan 8.270 nan 0.000 0.464 189 Q N 2.032 121.839 119.800 0.012 0.000 2.431 189 Q HA 0.196 4.542 4.340 0.010 0.000 0.234 189 Q C -0.905 175.099 176.000 0.008 0.000 1.203 189 Q CA 0.389 56.194 55.803 0.004 0.000 0.902 189 Q CB 0.333 29.067 28.738 -0.006 0.000 1.455 189 Q HN 0.754 nan 8.270 nan 0.000 0.515 190 T N -0.890 113.672 114.554 0.014 0.000 2.645 190 T HA 0.816 5.172 4.350 0.010 0.000 0.273 190 T C -0.473 174.238 174.700 0.019 0.000 0.960 190 T CA -0.665 61.443 62.100 0.013 0.000 1.051 190 T CB 0.700 69.575 68.868 0.012 0.000 1.366 190 T HN 0.404 nan 8.240 nan 0.000 0.536 191 A N 0.873 123.705 122.820 0.019 0.000 2.343 191 A HA 0.536 4.861 4.320 0.010 0.000 0.305 191 A C -0.144 177.466 177.584 0.044 0.000 1.308 191 A CA -0.426 51.627 52.037 0.026 0.000 0.949 191 A CB -0.486 18.525 19.000 0.018 0.000 1.148 191 A HN 0.628 nan 8.150 nan 0.000 0.545 192 Q N 1.668 121.511 119.800 0.071 0.000 2.394 192 Q HA 0.514 4.859 4.340 0.010 0.000 0.261 192 Q C -0.488 175.612 176.000 0.167 0.000 1.023 192 Q CA -0.384 55.502 55.803 0.137 0.000 0.720 192 Q CB 2.009 30.877 28.738 0.217 0.000 1.241 192 Q HN 0.848 nan 8.270 nan 0.000 0.483 193 A N 1.784 124.689 122.820 0.142 0.000 2.309 193 A HA 0.768 5.094 4.320 0.010 0.000 0.298 193 A C 0.019 177.741 177.584 0.230 0.000 1.165 193 A CA -0.334 51.787 52.037 0.140 0.000 0.821 193 A CB 0.707 19.753 19.000 0.077 0.000 1.102 193 A HN 0.754 nan 8.150 nan 0.000 0.500 194 A N 2.112 125.087 122.820 0.258 0.000 2.366 194 A HA 0.572 4.898 4.320 0.010 0.000 0.249 194 A C 1.063 178.758 177.584 0.186 0.000 1.084 194 A CA 0.263 52.502 52.037 0.337 0.000 0.794 194 A CB -0.210 18.948 19.000 0.263 0.000 1.034 194 A HN 1.661 nan 8.150 nan 0.000 0.491 195 G N -0.306 108.601 108.800 0.177 0.000 2.583 195 G HA2 0.409 4.374 3.960 0.010 0.000 0.275 195 G HA3 0.409 4.374 3.960 0.010 0.000 0.275 195 G C 0.112 175.063 174.900 0.085 0.000 1.342 195 G CA 0.020 45.183 45.100 0.106 0.000 1.030 195 G HN 0.757 nan 8.290 nan 0.000 0.520 196 T N 0.937 115.526 114.554 0.057 0.000 2.769 196 T HA 0.182 4.538 4.350 0.010 0.000 0.293 196 T C 0.023 174.740 174.700 0.029 0.000 0.931 196 T CA 0.142 62.265 62.100 0.038 0.000 1.139 196 T CB 0.740 69.624 68.868 0.027 0.000 0.881 196 T HN 0.440 nan 8.240 nan 0.000 0.532 197 D N 3.193 123.604 120.400 0.020 0.000 2.390 197 D HA 0.247 4.893 4.640 0.010 0.000 0.249 197 D C 0.269 176.553 176.300 -0.027 0.000 1.144 197 D CA -0.021 53.976 54.000 -0.004 0.000 0.880 197 D CB 0.713 41.507 40.800 -0.010 0.000 1.182 197 D HN 0.558 nan 8.370 nan 0.000 0.451 198 T N -0.204 114.319 114.554 -0.051 0.000 2.924 198 T HA 0.516 4.872 4.350 0.010 0.000 0.291 198 T C -0.005 174.601 174.700 -0.158 0.000 1.045 198 T CA -0.972 61.081 62.100 -0.079 0.000 1.015 198 T CB 1.282 70.123 68.868 -0.044 0.000 1.103 198 T HN 0.183 nan 8.240 nan 0.000 0.496 199 T N 2.111 116.493 114.554 -0.286 0.000 2.851 199 T HA 0.326 4.682 4.350 0.010 0.000 0.298 199 T C 0.520 174.994 174.700 -0.375 0.000 0.977 199 T CA -0.360 61.456 62.100 -0.473 0.000 1.126 199 T CB -0.176 68.072 68.868 -1.033 0.000 0.916 199 T HN 0.500 nan 8.240 nan 0.000 0.529 200 I N 4.010 124.427 120.570 -0.254 0.000 2.372 200 I HA 0.034 4.210 4.170 0.010 0.000 0.298 200 I C 1.750 177.813 176.117 -0.089 0.000 1.137 200 I CA -0.192 61.023 61.300 -0.143 0.000 1.314 200 I CB -0.093 37.841 38.000 -0.111 0.000 1.444 200 I HN 0.732 nan 8.210 nan 0.000 0.541 201 T N 4.824 119.376 114.554 -0.003 0.000 2.684 201 T HA -0.218 4.138 4.350 0.010 0.000 0.267 201 T C 1.844 176.626 174.700 0.137 0.000 1.036 201 T CA 1.334 63.552 62.100 0.197 0.000 1.148 201 T CB -0.127 68.957 68.868 0.360 0.000 0.863 201 T HN 0.552 nan 8.240 nan 0.000 0.436 202 L N 1.898 123.117 121.223 -0.006 0.000 2.013 202 L HA -0.140 4.206 4.340 0.010 0.000 0.212 202 L C 1.954 178.853 176.870 0.050 0.000 1.073 202 L CA 1.803 56.618 54.840 -0.041 0.000 0.753 202 L CB -0.787 41.109 42.059 -0.271 0.000 0.890 202 L HN 0.087 nan 8.230 nan 0.000 0.432 203 N N -0.653 118.070 118.700 0.038 0.000 2.120 203 N HA -0.152 4.594 4.740 0.010 0.000 0.188 203 N C 1.872 177.477 175.510 0.158 0.000 1.024 203 N CA 1.704 54.812 53.050 0.097 0.000 0.852 203 N CB -0.640 37.873 38.487 0.043 0.000 1.003 203 N HN 0.280 nan 8.380 nan 0.000 0.424 204 V N 1.388 121.380 119.914 0.130 0.000 2.287 204 V HA -0.190 3.935 4.120 0.010 0.000 0.248 204 V C 2.319 178.548 176.094 0.225 0.000 1.053 204 V CA 1.272 63.684 62.300 0.187 0.000 1.027 204 V CB -0.596 31.361 31.823 0.223 0.000 0.646 204 V HN 0.248 nan 8.190 nan 0.000 0.447 205 L N 0.062 121.390 121.223 0.175 0.000 2.042 205 L HA -0.187 4.158 4.340 0.010 0.000 0.210 205 L C 2.741 179.747 176.870 0.227 0.000 1.076 205 L CA 1.657 56.576 54.840 0.131 0.000 0.749 205 L CB -0.825 41.315 42.059 0.135 0.000 0.893 205 L HN 0.365 nan 8.230 nan 0.000 0.432 206 A N -0.730 122.243 122.820 0.255 0.000 1.908 206 A HA -0.286 4.040 4.320 0.010 0.000 0.218 206 A C 2.021 179.710 177.584 0.175 0.000 1.181 206 A CA 1.734 53.922 52.037 0.252 0.000 0.627 206 A CB -1.089 18.031 19.000 0.199 0.000 0.818 206 A HN 0.655 nan 8.150 nan 0.000 0.445 207 W N 0.475 121.744 121.300 -0.051 0.000 2.402 207 W HA -0.040 4.626 4.660 0.009 0.000 0.286 207 W C 1.610 177.954 176.519 -0.292 0.000 1.221 207 W CA 1.453 58.663 57.345 -0.225 0.000 1.257 207 W CB -0.150 29.226 29.460 -0.140 0.000 1.120 207 W HN 0.241 nan 8.180 nan 0.000 0.551 208 L N -0.605 120.499 121.223 -0.198 0.000 2.141 208 L HA -0.229 4.117 4.340 0.010 0.000 0.209 208 L C 2.137 178.802 176.870 -0.342 0.000 1.094 208 L CA 1.091 55.637 54.840 -0.489 0.000 0.763 208 L CB -0.971 40.825 42.059 -0.438 0.000 0.908 208 L HN -0.012 nan 8.230 nan 0.000 0.437 209 Y N -0.111 120.078 120.300 -0.184 0.000 2.242 209 Y HA -0.154 4.401 4.550 0.009 0.000 0.291 209 Y C 2.626 178.372 175.900 -0.256 0.000 1.137 209 Y CA 1.037 59.044 58.100 -0.154 0.000 1.181 209 Y CB -0.556 37.844 38.460 -0.100 0.000 0.989 209 Y HN 0.105 nan 8.280 nan 0.000 0.527 210 A N -0.141 122.515 122.820 -0.273 0.000 1.972 210 A HA -0.099 4.227 4.320 0.010 0.000 0.219 210 A C 2.420 179.639 177.584 -0.608 0.000 1.169 210 A CA 1.578 53.274 52.037 -0.568 0.000 0.635 210 A CB -1.087 17.241 19.000 -1.120 0.000 0.810 210 A HN 0.391 nan 8.150 nan 0.000 0.446 211 A N -0.447 121.996 122.820 -0.628 0.000 1.877 211 A HA -0.005 4.321 4.320 0.010 0.000 0.216 211 A C 2.212 179.680 177.584 -0.194 0.000 1.186 211 A CA 1.773 53.527 52.037 -0.472 0.000 0.620 211 A CB -0.964 17.706 19.000 -0.550 0.000 0.822 211 A HN 0.387 nan 8.150 nan 0.000 0.443 212 V N 0.300 120.145 119.914 -0.114 0.000 2.343 212 V HA -0.276 3.850 4.120 0.010 0.000 0.247 212 V C 2.405 178.437 176.094 -0.103 0.000 1.051 212 V CA 2.083 64.313 62.300 -0.117 0.000 1.036 212 V CB -0.750 31.011 31.823 -0.104 0.000 0.654 212 V HN 0.572 nan 8.190 nan 0.000 0.451 213 I N 0.372 120.882 120.570 -0.099 0.000 2.361 213 I HA -0.204 3.972 4.170 0.010 0.000 0.251 213 I C 1.822 177.895 176.117 -0.074 0.000 1.133 213 I CA 1.431 62.685 61.300 -0.076 0.000 1.413 213 I CB -0.418 37.540 38.000 -0.070 0.000 1.073 213 I HN 0.374 nan 8.210 nan 0.000 0.424 214 N N 0.762 119.399 118.700 -0.106 0.000 2.370 214 N HA 0.056 4.801 4.740 0.010 0.000 0.198 214 N C 1.236 176.714 175.510 -0.053 0.000 1.156 214 N CA 0.839 53.849 53.050 -0.067 0.000 0.839 214 N CB 0.827 39.272 38.487 -0.071 0.000 0.989 214 N HN 0.516 nan 8.380 nan 0.000 0.468 215 G N 0.984 109.745 108.800 -0.066 0.000 2.175 215 G HA2 -0.208 3.758 3.960 0.010 0.000 0.244 215 G HA3 -0.208 3.758 3.960 0.010 0.000 0.244 215 G C -0.240 174.625 174.900 -0.058 0.000 0.982 215 G CA -0.324 44.743 45.100 -0.056 0.000 0.641 215 G HN 0.272 nan 8.290 nan 0.000 0.527 216 D N 0.152 120.515 120.400 -0.062 0.000 2.325 216 D HA 0.520 5.166 4.640 0.010 0.000 0.251 216 D C 1.353 177.493 176.300 -0.266 0.000 1.196 216 D CA -0.056 53.926 54.000 -0.030 0.000 0.866 216 D CB 0.644 41.486 40.800 0.069 0.000 1.101 216 D HN 0.384 nan 8.370 nan 0.000 0.476 217 R N 2.555 122.831 120.500 -0.373 0.000 2.541 217 R HA 0.061 4.407 4.340 0.010 0.000 0.332 217 R C 1.778 177.638 176.300 -0.733 0.000 0.951 217 R CA -0.269 55.428 56.100 -0.672 0.000 1.136 217 R CB 0.438 30.535 30.300 -0.338 0.000 1.449 217 R HN 0.595 nan 8.270 nan 0.000 0.531 218 W N 1.194 122.239 121.300 -0.425 0.000 2.421 218 W HA -0.175 4.490 4.660 0.009 0.000 0.270 218 W C 0.630 177.052 176.519 -0.162 0.000 1.233 218 W CA 0.596 57.818 57.345 -0.206 0.000 1.226 218 W CB -0.693 28.741 29.460 -0.044 0.000 1.121 218 W HN -0.011 nan 8.180 nan 0.000 0.579 219 F N 0.508 120.001 119.950 -0.762 0.000 2.710 219 F HA 0.362 4.895 4.527 0.009 0.000 0.298 219 F C 1.117 176.730 175.800 -0.313 0.000 1.137 219 F CA -0.621 56.929 58.000 -0.750 0.000 1.444 219 F CB -1.370 36.923 39.000 -1.179 0.000 1.111 219 F HN -0.348 nan 8.300 nan 0.000 0.580 220 L N 2.417 123.333 121.223 -0.511 0.000 2.464 220 L HA 0.184 4.530 4.340 0.010 0.000 0.264 220 L C -0.387 176.431 176.870 -0.087 0.000 1.199 220 L CA -0.315 54.360 54.840 -0.275 0.000 0.818 220 L CB 0.422 42.255 42.059 -0.376 0.000 1.102 220 L HN 0.363 nan 8.230 nan 0.000 0.473 221 N N -0.526 118.164 118.700 -0.017 0.000 2.732 221 N HA 0.301 5.047 4.740 0.010 0.000 0.259 221 N C -0.121 175.385 175.510 -0.005 0.000 1.402 221 N CA -1.150 51.936 53.050 0.059 0.000 0.829 221 N CB 0.849 39.514 38.487 0.296 0.000 1.495 221 N HN 0.477 nan 8.380 nan 0.000 0.511 222 R N -0.740 119.695 120.500 -0.109 0.000 2.236 222 R HA 0.231 4.577 4.340 0.010 0.000 0.208 222 R C -0.374 175.830 176.300 -0.159 0.000 1.036 222 R CA 0.057 56.047 56.100 -0.183 0.000 1.001 222 R CB -0.451 29.675 30.300 -0.291 0.000 0.896 222 R HN 0.370 nan 8.270 nan 0.000 0.464 223 F N 1.329 121.270 119.950 -0.015 0.000 2.539 223 F HA 0.070 4.602 4.527 0.010 0.000 0.340 223 F C 0.957 176.752 175.800 -0.007 0.000 1.185 223 F CA 0.640 58.637 58.000 -0.005 0.000 1.333 223 F CB 0.805 39.806 39.000 0.003 0.000 1.152 223 F HN -0.096 nan 8.300 nan 0.000 0.602 224 T N 0.955 115.649 114.554 0.234 0.000 2.921 224 T HA 0.446 4.802 4.350 0.010 0.000 0.297 224 T C -0.732 174.038 174.700 0.117 0.000 1.013 224 T CA -0.452 61.722 62.100 0.124 0.000 0.990 224 T CB 1.295 70.207 68.868 0.073 0.000 1.023 224 T HN 0.731 nan 8.240 nan 0.000 0.447 225 T N 2.269 116.872 114.554 0.083 0.000 2.916 225 T HA 0.757 5.113 4.350 0.010 0.000 0.292 225 T C 0.128 174.870 174.700 0.071 0.000 1.064 225 T CA -0.336 61.814 62.100 0.084 0.000 1.011 225 T CB 1.453 70.384 68.868 0.105 0.000 1.152 225 T HN 0.935 nan 8.240 nan 0.000 0.510 226 T N 1.552 116.156 114.554 0.083 0.000 2.881 226 T HA 0.418 4.774 4.350 0.010 0.000 0.278 226 T C 1.267 176.036 174.700 0.114 0.000 0.982 226 T CA -0.812 61.335 62.100 0.079 0.000 0.989 226 T CB 0.763 69.672 68.868 0.068 0.000 1.058 226 T HN 0.334 nan 8.240 nan 0.000 0.529 227 L N 1.184 122.470 121.223 0.104 0.000 2.093 227 L HA 0.051 4.397 4.340 0.010 0.000 0.208 227 L C 2.188 179.165 176.870 0.178 0.000 1.085 227 L CA 1.655 56.583 54.840 0.147 0.000 0.755 227 L CB -1.391 40.731 42.059 0.106 0.000 0.904 227 L HN 0.744 nan 8.230 nan 0.000 0.435 228 N N -0.964 117.807 118.700 0.119 0.000 2.142 228 N HA -0.165 4.581 4.740 0.010 0.000 0.186 228 N C 1.162 176.725 175.510 0.088 0.000 1.023 228 N CA 1.230 54.335 53.050 0.092 0.000 0.852 228 N CB -0.064 38.460 38.487 0.063 0.000 0.998 228 N HN 0.397 nan 8.380 nan 0.000 0.424 229 D N 0.468 120.928 120.400 0.099 0.000 2.183 229 D HA -0.109 4.537 4.640 0.010 0.000 0.203 229 D C 1.582 177.944 176.300 0.104 0.000 0.969 229 D CA 0.555 54.605 54.000 0.082 0.000 0.842 229 D CB -0.113 40.733 40.800 0.077 0.000 0.957 229 D HN 0.192 nan 8.370 nan 0.000 0.484 230 F N 2.293 122.256 119.950 0.022 0.000 2.146 230 F HA -0.091 4.442 4.527 0.010 0.000 0.298 230 F C 1.795 177.614 175.800 0.032 0.000 1.096 230 F CA 1.044 59.055 58.000 0.018 0.000 1.275 230 F CB -0.146 38.868 39.000 0.024 0.000 1.008 230 F HN -0.181 nan 8.300 nan 0.000 0.480 231 N N 0.666 119.354 118.700 -0.021 0.000 2.459 231 N HA -0.062 4.684 4.740 0.010 0.000 0.181 231 N C 1.913 177.365 175.510 -0.097 0.000 1.046 231 N CA 0.797 53.792 53.050 -0.091 0.000 0.904 231 N CB -0.202 38.325 38.487 0.067 0.000 0.964 231 N HN 0.379 nan 8.380 nan 0.000 0.444 232 L N -0.059 121.123 121.223 -0.068 0.000 2.109 232 L HA -0.047 4.298 4.340 0.010 0.000 0.207 232 L C 1.985 178.804 176.870 -0.085 0.000 1.086 232 L CA 0.660 55.468 54.840 -0.054 0.000 0.760 232 L CB -0.059 41.988 42.059 -0.020 0.000 0.910 232 L HN -0.062 nan 8.230 nan 0.000 0.437 233 V N -0.645 119.191 119.914 -0.130 0.000 2.788 233 V HA -0.085 4.041 4.120 0.010 0.000 0.251 233 V C 2.545 178.553 176.094 -0.143 0.000 1.068 233 V CA 1.218 63.462 62.300 -0.093 0.000 1.090 233 V CB -0.510 31.261 31.823 -0.086 0.000 0.710 233 V HN 0.407 nan 8.190 nan 0.000 0.467 234 A N 0.368 122.959 122.820 -0.381 0.000 1.845 234 A HA -0.199 4.127 4.320 0.010 0.000 0.215 234 A C 2.208 179.771 177.584 -0.035 0.000 1.195 234 A CA 1.968 53.803 52.037 -0.336 0.000 0.616 234 A CB -0.501 18.232 19.000 -0.445 0.000 0.832 234 A HN 0.367 nan 8.150 nan 0.000 0.443 235 M N -0.361 119.214 119.600 -0.042 0.000 2.213 235 M HA -0.115 4.371 4.480 0.010 0.000 0.263 235 M C 1.981 178.267 176.300 -0.023 0.000 1.062 235 M CA 1.609 56.909 55.300 -0.001 0.000 1.105 235 M CB -1.243 31.349 32.600 -0.014 0.000 1.385 235 M HN 0.500 nan 8.290 nan 0.000 0.417 236 K N -0.359 119.994 120.400 -0.079 0.000 2.103 236 K HA -0.177 4.149 4.320 0.010 0.000 0.207 236 K C 0.655 177.066 176.600 -0.316 0.000 1.048 236 K CA 1.392 57.547 56.287 -0.220 0.000 0.930 236 K CB 0.049 32.363 32.500 -0.309 0.000 0.716 236 K HN 0.319 nan 8.250 nan 0.000 0.444 237 Y N 0.055 120.343 120.300 -0.021 0.000 2.658 237 Y HA 0.169 4.725 4.550 0.010 0.000 0.276 237 Y C 0.004 176.011 175.900 0.178 0.000 1.167 237 Y CA -0.548 57.576 58.100 0.040 0.000 1.230 237 Y CB 0.296 38.732 38.460 -0.039 0.000 1.144 237 Y HN 0.127 nan 8.280 nan 0.000 0.529 238 N N 0.015 118.840 118.700 0.209 0.000 2.758 238 N HA -0.261 4.485 4.740 0.010 0.000 0.248 238 N C -1.431 174.195 175.510 0.193 0.000 1.076 238 N CA 0.466 53.610 53.050 0.156 0.000 0.696 238 N CB -1.532 37.011 38.487 0.093 0.000 0.979 238 N HN 0.315 nan 8.380 nan 0.000 0.550 239 Y N 0.365 120.678 120.300 0.020 0.000 2.419 239 Y HA 0.429 4.985 4.550 0.010 0.000 0.328 239 Y C 1.031 176.939 175.900 0.013 0.000 1.162 239 Y CA -0.937 57.171 58.100 0.013 0.000 1.174 239 Y CB 1.003 39.459 38.460 -0.006 0.000 1.228 239 Y HN 0.090 nan 8.280 nan 0.000 0.473 240 E N 3.585 123.862 120.200 0.129 0.000 2.354 240 E HA 0.217 4.573 4.350 0.010 0.000 0.269 240 E C -2.487 174.219 176.600 0.177 0.000 1.036 240 E CA -1.892 54.578 56.400 0.117 0.000 0.876 240 E CB 0.567 30.315 29.700 0.080 0.000 1.009 240 E HN 0.240 nan 8.360 nan 0.000 0.416 241 P HA -0.053 nan 4.420 nan 0.000 0.265 241 P C -1.050 176.417 177.300 0.278 0.000 1.193 241 P CA 0.058 63.262 63.100 0.173 0.000 0.765 241 P CB 0.388 32.161 31.700 0.121 0.000 0.823 242 L N 4.506 125.932 121.223 0.337 0.000 2.255 242 L HA 0.300 4.646 4.340 0.010 0.000 0.289 242 L C 0.515 177.533 176.870 0.246 0.000 1.046 242 L CA 0.086 55.176 54.840 0.417 0.000 0.816 242 L CB 0.078 42.407 42.059 0.450 0.000 1.197 242 L HN 0.401 nan 8.230 nan 0.000 0.427 243 T N 0.524 115.133 114.554 0.092 0.000 2.828 243 T HA 0.143 4.499 4.350 0.010 0.000 0.290 243 T C 0.810 175.486 174.700 -0.041 0.000 1.019 243 T CA -0.315 61.721 62.100 -0.106 0.000 1.031 243 T CB 1.108 69.758 68.868 -0.363 0.000 1.001 243 T HN 0.603 nan 8.240 nan 0.000 0.531 244 Q N 0.151 119.935 119.800 -0.026 0.000 2.170 244 Q HA -0.157 4.189 4.340 0.010 0.000 0.203 244 Q C 1.798 177.798 176.000 0.000 0.000 0.976 244 Q CA 1.837 57.644 55.803 0.006 0.000 0.858 244 Q CB -0.745 27.997 28.738 0.007 0.000 0.907 244 Q HN 0.827 nan 8.270 nan 0.000 0.433 245 D N -1.168 119.198 120.400 -0.056 0.000 2.144 245 D HA -0.182 4.464 4.640 0.010 0.000 0.199 245 D C 1.340 177.676 176.300 0.059 0.000 0.984 245 D CA 0.977 54.958 54.000 -0.032 0.000 0.834 245 D CB 0.114 40.861 40.800 -0.088 0.000 0.955 245 D HN 0.441 nan 8.370 nan 0.000 0.465 246 H N -0.074 119.032 119.070 0.060 0.000 2.357 246 H HA -0.085 4.477 4.556 0.010 0.000 0.301 246 H C 2.358 177.719 175.328 0.055 0.000 1.082 246 H CA 1.324 57.412 56.048 0.067 0.000 1.342 246 H CB -0.725 29.089 29.762 0.086 0.000 1.389 246 H HN 0.181 nan 8.280 nan 0.000 0.511 247 V N 0.002 120.015 119.914 0.166 0.000 2.626 247 V HA -0.131 3.995 4.120 0.010 0.000 0.252 247 V C 1.661 177.792 176.094 0.063 0.000 1.067 247 V CA 1.989 64.347 62.300 0.095 0.000 1.081 247 V CB -0.122 31.739 31.823 0.064 0.000 0.686 247 V HN 0.091 nan 8.190 nan 0.000 0.468 248 D N 0.980 121.418 120.400 0.063 0.000 2.117 248 D HA -0.067 4.579 4.640 0.010 0.000 0.198 248 D C 2.083 178.410 176.300 0.044 0.000 0.982 248 D CA 2.071 56.098 54.000 0.044 0.000 0.828 248 D CB -0.220 40.606 40.800 0.042 0.000 0.967 248 D HN 0.558 nan 8.370 nan 0.000 0.464 249 I N 0.540 121.154 120.570 0.075 0.000 2.454 249 I HA -0.196 3.980 4.170 0.010 0.000 0.254 249 I C 1.883 178.017 176.117 0.028 0.000 1.156 249 I CA 0.603 61.948 61.300 0.074 0.000 1.433 249 I CB -0.068 38.005 38.000 0.120 0.000 1.082 249 I HN -0.070 nan 8.210 nan 0.000 0.432 250 L N 0.484 121.713 121.223 0.010 0.000 2.627 250 L HA 0.096 4.442 4.340 0.010 0.000 0.233 250 L C 2.361 179.134 176.870 -0.161 0.000 1.144 250 L CA 0.115 54.905 54.840 -0.084 0.000 0.892 250 L CB -0.692 41.354 42.059 -0.022 0.000 1.039 250 L HN 0.235 nan 8.230 nan 0.000 0.442 251 G N 1.592 110.343 108.800 -0.081 0.000 2.545 251 G HA2 -0.212 3.754 3.960 0.010 0.000 0.217 251 G HA3 -0.212 3.754 3.960 0.010 0.000 0.217 251 G C -0.604 174.225 174.900 -0.117 0.000 1.218 251 G CA 0.736 45.789 45.100 -0.078 0.000 0.787 251 G HN 0.301 nan 8.290 nan 0.000 0.571 252 P HA -0.046 nan 4.420 nan 0.000 0.216 252 P C 2.000 179.194 177.300 -0.176 0.000 1.150 252 P CA 0.769 63.804 63.100 -0.109 0.000 0.843 252 P CB -0.109 31.544 31.700 -0.079 0.000 0.787 253 L N -1.401 119.645 121.223 -0.295 0.000 2.156 253 L HA -0.087 4.259 4.340 0.010 0.000 0.208 253 L C 2.582 179.067 176.870 -0.643 0.000 1.095 253 L CA 1.286 55.836 54.840 -0.483 0.000 0.770 253 L CB -0.847 40.804 42.059 -0.680 0.000 0.914 253 L HN 0.049 nan 8.230 nan 0.000 0.439 254 S N -0.112 115.237 115.700 -0.585 0.000 2.368 254 S HA -0.169 4.307 4.470 0.010 0.000 0.224 254 S C 2.141 176.691 174.600 -0.083 0.000 1.029 254 S CA 1.279 59.330 58.200 -0.249 0.000 0.988 254 S CB -0.030 63.100 63.200 -0.118 0.000 0.838 254 S HN 0.425 nan 8.310 nan 0.000 0.462 255 A N 0.869 123.630 122.820 -0.099 0.000 1.873 255 A HA -0.120 4.205 4.320 0.010 0.000 0.215 255 A C 2.178 179.735 177.584 -0.045 0.000 1.186 255 A CA 1.771 53.776 52.037 -0.054 0.000 0.616 255 A CB -1.060 17.909 19.000 -0.051 0.000 0.823 255 A HN 0.719 nan 8.150 nan 0.000 0.442 256 Q N -0.384 119.377 119.800 -0.065 0.000 2.135 256 Q HA -0.182 4.164 4.340 0.010 0.000 0.204 256 Q C 1.912 177.900 176.000 -0.020 0.000 0.981 256 Q CA 2.329 58.105 55.803 -0.045 0.000 0.856 256 Q CB -0.186 28.516 28.738 -0.059 0.000 0.902 256 Q HN 0.779 nan 8.270 nan 0.000 0.425 257 T N -5.108 109.449 114.554 0.006 0.000 3.037 257 T HA 0.282 4.638 4.350 0.010 0.000 0.251 257 T C 1.270 175.989 174.700 0.032 0.000 1.079 257 T CA 0.477 62.603 62.100 0.043 0.000 1.067 257 T CB 0.527 69.483 68.868 0.147 0.000 0.948 257 T HN 0.470 nan 8.240 nan 0.000 0.496 258 G N 1.725 110.542 108.800 0.028 0.000 2.153 258 G HA2 -0.217 3.749 3.960 0.010 0.000 0.252 258 G HA3 -0.217 3.749 3.960 0.010 0.000 0.252 258 G C -0.036 174.884 174.900 0.034 0.000 0.994 258 G CA 0.260 45.371 45.100 0.017 0.000 0.698 258 G HN 0.681 nan 8.290 nan 0.000 0.521 259 I N 1.299 121.925 120.570 0.094 0.000 2.330 259 I HA 0.585 4.761 4.170 0.010 0.000 0.289 259 I C 0.946 177.157 176.117 0.157 0.000 1.001 259 I CA -0.580 60.778 61.300 0.097 0.000 1.193 259 I CB 1.560 39.595 38.000 0.057 0.000 1.345 259 I HN 0.267 nan 8.210 nan 0.000 0.461 260 A N 5.599 128.466 122.820 0.078 0.000 2.498 260 A HA 0.189 4.515 4.320 0.010 0.000 0.239 260 A C 1.390 179.035 177.584 0.101 0.000 1.068 260 A CA -0.272 51.809 52.037 0.074 0.000 0.766 260 A CB 0.420 19.439 19.000 0.032 0.000 1.003 260 A HN 0.662 nan 8.150 nan 0.000 0.497 261 V N 3.023 123.005 119.914 0.112 0.000 2.282 261 V HA -0.299 3.827 4.120 0.010 0.000 0.249 261 V C 2.386 178.474 176.094 -0.010 0.000 1.057 261 V CA 2.430 64.798 62.300 0.112 0.000 1.032 261 V CB -0.998 30.869 31.823 0.073 0.000 0.645 261 V HN 0.823 nan 8.190 nan 0.000 0.447 262 L N -0.378 120.829 121.223 -0.026 0.000 2.201 262 L HA -0.175 4.171 4.340 0.010 0.000 0.212 262 L C 2.144 178.979 176.870 -0.059 0.000 1.105 262 L CA 1.420 56.220 54.840 -0.067 0.000 0.775 262 L CB -0.668 41.379 42.059 -0.021 0.000 0.913 262 L HN 0.381 nan 8.230 nan 0.000 0.440 263 D N -0.456 119.927 120.400 -0.028 0.000 2.144 263 D HA -0.200 4.446 4.640 0.010 0.000 0.200 263 D C 2.037 178.298 176.300 -0.065 0.000 0.978 263 D CA 0.955 54.941 54.000 -0.024 0.000 0.833 263 D CB 0.043 40.835 40.800 -0.014 0.000 0.961 263 D HN 0.093 nan 8.370 nan 0.000 0.470 264 M N -0.150 119.381 119.600 -0.114 0.000 2.229 264 M HA -0.064 4.421 4.480 0.010 0.000 0.264 264 M C 1.612 177.792 176.300 -0.200 0.000 1.063 264 M CA 1.141 56.322 55.300 -0.197 0.000 1.114 264 M CB -0.233 32.148 32.600 -0.366 0.000 1.387 264 M HN 0.097 nan 8.290 nan 0.000 0.420 265 C N -0.198 118.932 119.300 -0.283 0.000 2.429 265 C HA -0.085 4.380 4.460 0.010 0.000 0.277 265 C C 2.862 177.754 174.990 -0.165 0.000 1.262 265 C CA 0.963 59.657 59.018 -0.540 0.000 1.733 265 C CB -1.800 25.403 27.740 -0.896 0.000 2.010 265 C HN 0.696 nan 8.230 nan 0.000 0.483 266 A N 0.565 123.347 122.820 -0.063 0.000 1.902 266 A HA 0.046 4.372 4.320 0.010 0.000 0.217 266 A C 2.368 179.964 177.584 0.020 0.000 1.181 266 A CA 2.119 54.173 52.037 0.029 0.000 0.623 266 A CB -0.874 18.167 19.000 0.069 0.000 0.818 266 A HN 0.583 nan 8.150 nan 0.000 0.443 267 A N -0.479 122.340 122.820 -0.000 0.000 1.902 267 A HA -0.047 4.279 4.320 0.010 0.000 0.217 267 A C 2.212 179.784 177.584 -0.020 0.000 1.181 267 A CA 1.455 53.498 52.037 0.009 0.000 0.623 267 A CB -0.575 18.443 19.000 0.029 0.000 0.818 267 A HN 0.507 nan 8.150 nan 0.000 0.443 268 L N -0.581 120.623 121.223 -0.032 0.000 2.046 268 L HA -0.196 4.150 4.340 0.010 0.000 0.208 268 L C 2.648 179.508 176.870 -0.018 0.000 1.077 268 L CA 2.136 56.965 54.840 -0.018 0.000 0.747 268 L CB -0.354 41.747 42.059 0.070 0.000 0.896 268 L HN 0.536 nan 8.230 nan 0.000 0.432 269 K N -0.273 120.174 120.400 0.078 0.000 2.020 269 K HA -0.242 4.084 4.320 0.010 0.000 0.212 269 K C 1.886 178.426 176.600 -0.101 0.000 1.050 269 K CA 1.697 57.987 56.287 0.005 0.000 0.929 269 K CB 0.020 32.578 32.500 0.097 0.000 0.714 269 K HN 0.267 nan 8.250 nan 0.000 0.443 270 E N 0.939 121.094 120.200 -0.074 0.000 2.077 270 E HA -0.171 4.185 4.350 0.010 0.000 0.193 270 E C 2.190 178.749 176.600 -0.068 0.000 0.989 270 E CA 0.903 57.255 56.400 -0.080 0.000 0.800 270 E CB -0.293 29.376 29.700 -0.052 0.000 0.746 270 E HN 0.374 nan 8.360 nan 0.000 0.452 271 L N 0.438 121.623 121.223 -0.064 0.000 2.079 271 L HA -0.188 4.157 4.340 0.010 0.000 0.210 271 L C 2.568 179.346 176.870 -0.155 0.000 1.081 271 L CA 0.824 55.629 54.840 -0.057 0.000 0.752 271 L CB -0.360 41.653 42.059 -0.077 0.000 0.896 271 L HN 0.116 nan 8.230 nan 0.000 0.433 272 L N -1.070 119.971 121.223 -0.304 0.000 2.056 272 L HA -0.233 4.113 4.340 0.010 0.000 0.207 272 L C 2.559 179.013 176.870 -0.693 0.000 1.078 272 L CA 1.361 55.828 54.840 -0.622 0.000 0.749 272 L CB -0.303 41.220 42.059 -0.894 0.000 0.901 272 L HN 0.350 nan 8.230 nan 0.000 0.433 273 Q N -0.791 118.773 119.800 -0.394 0.000 2.212 273 Q HA -0.050 4.296 4.340 0.010 0.000 0.199 273 Q C 1.543 177.507 176.000 -0.060 0.000 0.950 273 Q CA 0.945 56.648 55.803 -0.166 0.000 0.863 273 Q CB 0.217 28.917 28.738 -0.064 0.000 0.944 273 Q HN 0.466 nan 8.270 nan 0.000 0.465 274 N N -0.798 117.870 118.700 -0.054 0.000 2.368 274 N HA 0.147 4.893 4.740 0.010 0.000 0.178 274 N C 0.528 176.052 175.510 0.023 0.000 1.076 274 N CA 0.981 54.033 53.050 0.003 0.000 0.889 274 N CB 0.983 39.486 38.487 0.027 0.000 1.040 274 N HN 0.236 nan 8.380 nan 0.000 0.463 275 G N 0.960 109.768 108.800 0.013 0.000 2.632 275 G HA2 -0.275 3.691 3.960 0.010 0.000 0.224 275 G HA3 -0.275 3.691 3.960 0.010 0.000 0.224 275 G C 0.387 175.369 174.900 0.137 0.000 1.341 275 G CA 0.165 45.296 45.100 0.051 0.000 0.880 275 G HN 0.121 nan 8.290 nan 0.000 0.566 276 M N -0.021 119.669 119.600 0.150 0.000 2.514 276 M HA 0.265 4.751 4.480 0.010 0.000 0.258 276 M C 1.120 177.421 176.300 0.001 0.000 1.159 276 M CA 0.862 56.298 55.300 0.228 0.000 1.116 276 M CB 0.158 32.928 32.600 0.284 0.000 1.333 276 M HN 0.755 nan 8.290 nan 0.000 0.487 277 N N 1.079 119.777 118.700 -0.004 0.000 2.726 277 N HA -0.181 4.565 4.740 0.010 0.000 0.253 277 N C 0.544 175.993 175.510 -0.101 0.000 1.059 277 N CA 0.086 53.106 53.050 -0.050 0.000 0.701 277 N CB -0.731 37.725 38.487 -0.051 0.000 0.899 277 N HN 0.702 nan 8.380 nan 0.000 0.548 278 G N -0.268 108.490 108.800 -0.070 0.000 2.184 278 G HA2 -0.354 3.612 3.960 0.010 0.000 0.264 278 G HA3 -0.354 3.612 3.960 0.010 0.000 0.264 278 G C 0.237 175.064 174.900 -0.122 0.000 0.975 278 G CA 0.846 45.900 45.100 -0.077 0.000 0.642 278 G HN 0.602 nan 8.290 nan 0.000 0.536 279 R N 0.635 121.008 120.500 -0.211 0.000 2.528 279 R HA 0.612 4.958 4.340 0.010 0.000 0.271 279 R C 0.600 176.873 176.300 -0.046 0.000 1.056 279 R CA 0.350 56.252 56.100 -0.330 0.000 1.117 279 R CB 0.806 30.508 30.300 -0.997 0.000 1.085 279 R HN 0.373 nan 8.270 nan 0.000 0.530 280 T N -1.629 112.964 114.554 0.064 0.000 2.924 280 T HA 0.629 4.984 4.350 0.010 0.000 0.291 280 T C -0.029 174.941 174.700 0.450 0.000 1.045 280 T CA -0.843 61.400 62.100 0.238 0.000 1.015 280 T CB 1.132 70.092 68.868 0.154 0.000 1.103 280 T HN 0.349 nan 8.240 nan 0.000 0.496 281 I N 2.806 123.590 120.570 0.355 0.000 2.410 281 I HA 0.316 4.492 4.170 0.010 0.000 0.286 281 I C -0.506 175.646 176.117 0.059 0.000 1.009 281 I CA -0.973 60.417 61.300 0.151 0.000 1.111 281 I CB 1.585 39.484 38.000 -0.168 0.000 1.262 281 I HN 0.532 nan 8.210 nan 0.000 0.443 282 L N 6.654 127.869 121.223 -0.012 0.000 3.634 282 L HA -0.223 4.123 4.340 0.010 0.000 0.423 282 L C 1.331 178.298 176.870 0.162 0.000 1.253 282 L CA 1.437 56.290 54.840 0.022 0.000 0.885 282 L CB -2.140 39.849 42.059 -0.118 0.000 1.789 282 L HN 1.093 nan 8.230 nan 0.000 0.904 283 G N -1.489 107.402 108.800 0.152 0.000 2.168 283 G HA2 -0.292 3.674 3.960 0.010 0.000 0.263 283 G HA3 -0.292 3.674 3.960 0.010 0.000 0.263 283 G C 0.470 175.473 174.900 0.172 0.000 0.977 283 G CA 0.970 46.157 45.100 0.146 0.000 0.659 283 G HN 1.119 nan 8.290 nan 0.000 0.533 284 S N -0.721 115.125 115.700 0.243 0.000 2.509 284 S HA 0.660 5.136 4.470 0.010 0.000 0.297 284 S C 1.522 176.252 174.600 0.217 0.000 1.118 284 S CA 0.810 59.154 58.200 0.240 0.000 1.074 284 S CB 1.488 64.889 63.200 0.335 0.000 1.038 284 S HN 0.939 nan 8.310 nan 0.000 0.498 285 T N 1.543 116.182 114.554 0.142 0.000 3.081 285 T HA 0.248 4.604 4.350 0.010 0.000 0.250 285 T C 0.585 175.350 174.700 0.109 0.000 1.100 285 T CA 0.210 62.381 62.100 0.119 0.000 1.038 285 T CB -0.886 68.026 68.868 0.073 0.000 0.962 285 T HN 0.667 nan 8.240 nan 0.000 0.516 286 I N -1.941 118.679 120.570 0.082 0.000 2.957 286 I HA 0.609 4.785 4.170 0.010 0.000 0.310 286 I C -0.883 175.190 176.117 -0.074 0.000 1.063 286 I CA -1.951 59.359 61.300 0.016 0.000 1.033 286 I CB 1.553 39.534 38.000 -0.032 0.000 1.230 286 I HN -0.177 nan 8.210 nan 0.000 0.447 287 L N 2.577 123.734 121.223 -0.111 0.000 2.325 287 L HA 0.389 4.735 4.340 0.010 0.000 0.284 287 L C 0.070 176.613 176.870 -0.545 0.000 1.089 287 L CA -0.180 54.501 54.840 -0.265 0.000 0.836 287 L CB 0.268 42.337 42.059 0.015 0.000 1.184 287 L HN 0.631 nan 8.230 nan 0.000 0.444 288 E N 2.997 122.431 120.200 -1.278 0.000 2.316 288 E HA 0.007 4.362 4.350 0.010 0.000 0.275 288 E C 0.050 176.332 176.600 -0.530 0.000 1.029 288 E CA -0.070 55.737 56.400 -0.987 0.000 0.871 288 E CB 0.774 29.588 29.700 -1.476 0.000 1.022 288 E HN 0.536 nan 8.360 nan 0.000 0.418 289 D N 2.926 123.156 120.400 -0.284 0.000 2.535 289 D HA 0.018 4.664 4.640 0.010 0.000 0.229 289 D C -0.279 175.949 176.300 -0.120 0.000 1.238 289 D CA -0.031 53.877 54.000 -0.153 0.000 0.824 289 D CB 0.072 40.761 40.800 -0.185 0.000 1.045 289 D HN 0.487 nan 8.370 nan 0.000 0.500 290 E N 0.078 120.189 120.200 -0.147 0.000 2.585 290 E HA 0.192 4.548 4.350 0.010 0.000 0.206 290 E C -0.818 175.552 176.600 -0.383 0.000 1.007 290 E CA -0.313 55.931 56.400 -0.260 0.000 1.028 290 E CB 0.344 29.838 29.700 -0.343 0.000 1.087 290 E HN 0.168 nan 8.360 nan 0.000 0.455 291 F N 1.086 121.037 119.950 0.001 0.000 2.460 291 F HA 0.166 4.698 4.527 0.008 0.000 0.341 291 F C 0.867 176.731 175.800 0.106 0.000 1.130 291 F CA -1.016 57.046 58.000 0.104 0.000 0.962 291 F CB 1.562 40.714 39.000 0.254 0.000 1.171 291 F HN -0.192 nan 8.300 nan 0.000 0.436 292 T N 0.377 115.086 114.554 0.258 0.000 2.849 292 T HA 0.252 4.608 4.350 0.010 0.000 0.284 292 T C -1.994 172.859 174.700 0.255 0.000 1.004 292 T CA -1.820 60.407 62.100 0.212 0.000 1.021 292 T CB 1.411 70.387 68.868 0.181 0.000 1.013 292 T HN 0.237 nan 8.240 nan 0.000 0.527 293 P HA -0.077 nan 4.420 nan 0.000 0.216 293 P C 1.144 178.553 177.300 0.183 0.000 1.150 293 P CA 0.860 64.056 63.100 0.160 0.000 0.843 293 P CB -0.133 31.637 31.700 0.115 0.000 0.787 294 F N 0.716 120.724 119.950 0.097 0.000 2.134 294 F HA -0.185 4.348 4.527 0.010 0.000 0.299 294 F C 1.773 177.649 175.800 0.127 0.000 1.097 294 F CA 1.618 59.677 58.000 0.098 0.000 1.264 294 F CB -0.416 38.641 39.000 0.096 0.000 1.001 294 F HN -0.162 nan 8.300 nan 0.000 0.479 295 D N -0.126 120.510 120.400 0.393 0.000 2.097 295 D HA -0.167 4.479 4.640 0.010 0.000 0.195 295 D C 2.543 179.020 176.300 0.295 0.000 0.989 295 D CA 1.563 55.766 54.000 0.340 0.000 0.827 295 D CB -0.735 40.297 40.800 0.386 0.000 0.966 295 D HN 0.204 nan 8.370 nan 0.000 0.456 296 V N 0.855 120.948 119.914 0.298 0.000 2.237 296 V HA -0.219 3.907 4.120 0.010 0.000 0.245 296 V C 2.736 178.904 176.094 0.123 0.000 1.046 296 V CA 1.147 63.593 62.300 0.244 0.000 1.007 296 V CB -0.576 31.314 31.823 0.112 0.000 0.638 296 V HN 0.042 nan 8.190 nan 0.000 0.445 297 V N 0.234 120.159 119.914 0.018 0.000 2.324 297 V HA -0.339 3.787 4.120 0.010 0.000 0.250 297 V C 2.586 178.629 176.094 -0.086 0.000 1.060 297 V CA 2.676 64.936 62.300 -0.065 0.000 1.042 297 V CB -0.838 30.902 31.823 -0.139 0.000 0.650 297 V HN 0.558 nan 8.190 nan 0.000 0.450 298 R N -0.119 120.303 120.500 -0.130 0.000 2.066 298 R HA -0.176 4.170 4.340 0.010 0.000 0.232 298 R C 2.203 178.488 176.300 -0.024 0.000 1.131 298 R CA 1.804 57.833 56.100 -0.119 0.000 0.955 298 R CB -0.188 30.033 30.300 -0.131 0.000 0.851 298 R HN 0.578 nan 8.270 nan 0.000 0.432 299 Q N -0.690 119.134 119.800 0.041 0.000 2.451 299 Q HA 0.064 4.410 4.340 0.010 0.000 0.206 299 Q C 0.310 176.363 176.000 0.089 0.000 0.947 299 Q CA -0.081 55.739 55.803 0.029 0.000 0.937 299 Q CB 0.573 29.292 28.738 -0.032 0.000 1.025 299 Q HN 0.315 nan 8.270 nan 0.000 0.511 300 C N 0.000 119.372 119.300 0.120 0.000 2.653 300 C HA 0.000 4.466 4.460 0.010 0.000 0.325 300 C CA 0.000 59.084 59.018 0.110 0.000 1.963 300 C CB 0.000 27.786 27.740 0.077 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568