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 2i44_1_C DATA FIRST_RESID 12 DATA SEQUENCE DVPPTIHVPL PPTSYPAFDA AIFTDIGGRK HQEDRFTLCP QLVPGRDDCA DATA SEQUENCE FFGVFDGTVG DFASENVKDL VVPQLISSPA WQEVTEXLRS DVPATEVDEK DATA SEQUENCE LPQLLDQAVD DXYKNADNEL VKXCEQLNKD YASSTSVTAV LAKGFVAVGH DATA SEQUENCE LGDSRIAXGV ETPNGLNCEF LTVDHKPDXP HEKLRIXRNG GSVEYLHNHN DATA SEQUENCE NKPFIRGGDF SFRKSRGEQP XQLQYSRAFG GKDLKXYGLS NQPDVRVVRV DATA SEQUENCE TPQHRVXILA TDGLWDVXSA AQAVEIAXQA RQEGRNPAQA LVEXTLAEQQ DATA SEQUENCE SRNQSADNIT AXTVFFK 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.298 176.300 -0.004 0.000 2.045 12 D CA 0.000 54.002 54.000 0.003 0.000 0.868 12 D CB 0.000 40.803 40.800 0.004 0.000 0.688 13 V N 4.059 123.961 119.914 -0.021 0.000 2.508 13 V HA 0.259 4.378 4.120 -0.001 0.000 0.281 13 V C -1.944 174.132 176.094 -0.032 0.000 1.041 13 V CA -0.765 61.511 62.300 -0.040 0.000 1.016 13 V CB 0.902 32.688 31.823 -0.062 0.000 0.984 13 V HN -0.045 nan 8.190 nan 0.000 0.478 14 P HA 0.190 nan 4.420 nan 0.000 0.268 14 P C -2.394 174.885 177.300 -0.035 0.000 1.205 14 P CA -0.856 62.230 63.100 -0.024 0.000 0.771 14 P CB -0.103 31.582 31.700 -0.024 0.000 0.858 15 P HA 0.033 nan 4.420 nan 0.000 0.269 15 P C -0.539 176.733 177.300 -0.047 0.000 1.209 15 P CA 0.164 63.252 63.100 -0.020 0.000 0.776 15 P CB 0.485 32.185 31.700 0.000 0.000 0.876 16 T N -0.699 113.813 114.554 -0.070 0.000 2.916 16 T HA 0.729 5.078 4.350 -0.001 0.000 0.292 16 T C -0.088 174.456 174.700 -0.260 0.000 1.064 16 T CA -0.888 61.111 62.100 -0.168 0.000 1.011 16 T CB 1.159 69.902 68.868 -0.208 0.000 1.152 16 T HN 0.244 nan 8.240 nan 0.000 0.510 17 I N 1.637 122.009 120.570 -0.331 0.000 2.406 17 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 17 I C 0.178 176.071 176.117 -0.374 0.000 0.999 17 I CA -0.949 60.223 61.300 -0.215 0.000 1.124 17 I CB 1.603 39.623 38.000 0.032 0.000 1.289 17 I HN 0.793 nan 8.210 nan 0.000 0.441 18 H N 5.114 124.215 119.070 0.052 0.000 2.916 18 H HA 0.254 4.809 4.556 -0.001 0.000 0.262 18 H C -0.164 174.987 175.328 -0.295 0.000 1.178 18 H CA 0.137 56.060 56.048 -0.207 0.000 1.090 18 H CB 0.848 30.465 29.762 -0.241 0.000 1.657 18 H HN 0.406 nan 8.280 nan 0.000 0.601 19 V N -1.705 118.338 119.914 0.215 0.000 3.019 19 V HA 0.604 4.723 4.120 -0.001 0.000 0.317 19 V C -2.690 173.698 176.094 0.489 0.000 1.094 19 V CA -3.000 59.478 62.300 0.296 0.000 1.000 19 V CB 2.114 34.027 31.823 0.149 0.000 1.060 19 V HN -0.211 nan 8.190 nan 0.000 0.443 20 P HA 0.219 nan 4.420 nan 0.000 0.263 20 P C -0.975 176.401 177.300 0.126 0.000 1.175 20 P CA 0.360 63.532 63.100 0.121 0.000 0.761 20 P CB 0.208 31.898 31.700 -0.016 0.000 0.794 21 L N 6.530 127.811 121.223 0.097 0.000 2.372 21 L HA 0.534 4.874 4.340 -0.001 0.000 0.273 21 L C -2.643 174.299 176.870 0.120 0.000 0.989 21 L CA -2.434 52.480 54.840 0.125 0.000 0.841 21 L CB 1.632 43.785 42.059 0.157 0.000 1.225 21 L HN 0.207 nan 8.230 nan 0.000 0.414 22 P HA 0.213 nan 4.420 nan 0.000 0.271 22 P C -2.609 174.734 177.300 0.073 0.000 1.233 22 P CA -1.099 62.057 63.100 0.093 0.000 0.789 22 P CB -0.182 31.561 31.700 0.070 0.000 0.951 23 P HA -0.021 nan 4.420 nan 0.000 0.253 23 P C -0.738 176.558 177.300 -0.006 0.000 1.159 23 P CA 1.168 64.291 63.100 0.039 0.000 0.779 23 P CB -0.329 31.376 31.700 0.009 0.000 0.745 24 T N 2.045 116.591 114.554 -0.013 0.000 2.848 24 T HA 0.381 4.730 4.350 -0.001 0.000 0.285 24 T C -0.323 174.188 174.700 -0.314 0.000 0.995 24 T CA -0.547 61.446 62.100 -0.179 0.000 0.970 24 T CB 1.275 70.024 68.868 -0.199 0.000 0.976 24 T HN 0.072 nan 8.240 nan 0.000 0.441 25 S N 2.277 117.727 115.700 -0.417 0.000 2.462 25 S HA 0.688 5.157 4.470 -0.001 0.000 0.294 25 S C -1.321 172.901 174.600 -0.629 0.000 1.144 25 S CA -0.499 57.474 58.200 -0.379 0.000 1.088 25 S CB 0.129 63.205 63.200 -0.206 0.000 1.009 25 S HN 0.512 nan 8.310 nan 0.000 0.484 26 Y N 3.713 123.824 120.300 -0.316 0.000 2.630 26 Y HA 0.456 5.005 4.550 -0.001 0.000 0.337 26 Y C -1.338 174.400 175.900 -0.270 0.000 1.051 26 Y CA -1.924 55.946 58.100 -0.383 0.000 1.121 26 Y CB 0.803 38.773 38.460 -0.816 0.000 1.299 26 Y HN 0.430 nan 8.280 nan 0.000 0.498 27 P HA -0.186 nan 4.420 nan 0.000 0.215 27 P C 0.562 177.907 177.300 0.076 0.000 1.153 27 P CA 2.375 65.497 63.100 0.037 0.000 0.853 27 P CB 0.150 31.890 31.700 0.067 0.000 0.788 28 A N -1.802 121.095 122.820 0.128 0.000 2.348 28 A HA 0.436 4.756 4.320 -0.001 0.000 0.224 28 A C 0.601 178.440 177.584 0.425 0.000 1.227 28 A CA -0.145 52.063 52.037 0.285 0.000 0.885 28 A CB -0.353 18.880 19.000 0.389 0.000 0.933 28 A HN 0.358 nan 8.150 nan 0.000 0.506 29 F N -3.432 116.659 119.950 0.234 0.000 2.799 29 F HA 0.639 5.165 4.527 -0.001 0.000 0.316 29 F C -2.315 173.639 175.800 0.257 0.000 1.155 29 F CA -1.679 56.439 58.000 0.198 0.000 0.916 29 F CB 0.446 39.525 39.000 0.132 0.000 1.294 29 F HN -0.195 nan 8.300 nan 0.000 0.447 30 D N 1.428 122.018 120.400 0.317 0.000 2.350 30 D HA 0.749 5.388 4.640 -0.001 0.000 0.245 30 D C -0.906 175.670 176.300 0.461 0.000 1.036 30 D CA -0.226 53.927 54.000 0.256 0.000 0.848 30 D CB 2.044 42.946 40.800 0.170 0.000 1.307 30 D HN 0.990 nan 8.370 nan 0.000 0.469 31 A N 0.407 123.491 122.820 0.441 0.000 2.556 31 A HA 0.912 5.232 4.320 -0.001 0.000 0.294 31 A C -1.503 176.242 177.584 0.269 0.000 1.091 31 A CA -0.628 51.648 52.037 0.398 0.000 0.704 31 A CB 1.952 21.325 19.000 0.620 0.000 1.300 31 A HN 0.605 nan 8.150 nan 0.000 0.406 32 A N 0.711 123.635 122.820 0.174 0.000 2.520 32 A HA 0.782 5.101 4.320 -0.001 0.000 0.298 32 A C -1.292 176.320 177.584 0.046 0.000 1.051 32 A CA -0.296 51.814 52.037 0.121 0.000 0.690 32 A CB 0.913 19.982 19.000 0.115 0.000 1.281 32 A HN 0.902 nan 8.150 nan 0.000 0.402 33 I N 1.154 121.732 120.570 0.014 0.000 2.569 33 I HA 0.608 4.777 4.170 -0.001 0.000 0.290 33 I C -1.344 174.727 176.117 -0.076 0.000 1.088 33 I CA -0.361 60.845 61.300 -0.156 0.000 1.047 33 I CB 2.153 39.915 38.000 -0.397 0.000 1.237 33 I HN 0.661 nan 8.210 nan 0.000 0.421 34 F N 3.706 123.495 119.950 -0.268 0.000 2.601 34 F HA 0.689 5.215 4.527 -0.001 0.000 0.309 34 F C -0.452 175.253 175.800 -0.158 0.000 1.089 34 F CA -0.183 57.721 58.000 -0.161 0.000 0.940 34 F CB 2.332 41.276 39.000 -0.093 0.000 1.273 34 F HN 0.386 nan 8.300 nan 0.000 0.450 35 T N 3.618 117.896 114.554 -0.460 0.000 2.900 35 T HA 0.411 4.760 4.350 -0.001 0.000 0.303 35 T C -2.332 172.246 174.700 -0.202 0.000 1.142 35 T CA -0.430 61.570 62.100 -0.167 0.000 1.007 35 T CB 1.556 70.430 68.868 0.009 0.000 1.156 35 T HN 0.730 nan 8.240 nan 0.000 0.490 36 D N 2.536 122.929 120.400 -0.012 0.000 2.859 36 D HA 0.260 4.899 4.640 -0.001 0.000 0.223 36 D C 0.685 177.010 176.300 0.041 0.000 1.218 36 D CA -0.535 53.479 54.000 0.023 0.000 0.850 36 D CB 2.212 43.082 40.800 0.117 0.000 1.656 36 D HN 0.566 nan 8.370 nan 0.000 0.484 37 I N 2.064 122.657 120.570 0.039 0.000 2.676 37 I HA 0.056 4.225 4.170 -0.001 0.000 0.259 37 I C 1.292 177.436 176.117 0.045 0.000 1.194 37 I CA 1.733 63.061 61.300 0.047 0.000 1.473 37 I CB -0.222 37.803 38.000 0.042 0.000 1.096 37 I HN 0.757 nan 8.210 nan 0.000 0.443 38 G N 0.256 109.082 108.800 0.043 0.000 2.528 38 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.262 38 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.262 38 G C 0.652 175.570 174.900 0.030 0.000 1.200 38 G CA -0.087 45.036 45.100 0.038 0.000 0.951 38 G HN 0.512 nan 8.290 nan 0.000 0.566 39 G N 0.173 108.989 108.800 0.027 0.000 3.233 39 G HA2 0.408 4.367 3.960 -0.001 0.000 0.234 39 G HA3 0.408 4.367 3.960 -0.001 0.000 0.234 39 G C 0.823 175.731 174.900 0.012 0.000 1.137 39 G CA 0.388 45.499 45.100 0.019 0.000 0.763 39 G HN 0.534 nan 8.290 nan 0.000 0.549 40 R N 0.447 120.959 120.500 0.019 0.000 2.679 40 R HA 0.216 4.555 4.340 -0.001 0.000 0.269 40 R C 1.211 177.491 176.300 -0.033 0.000 1.076 40 R CA -0.341 55.766 56.100 0.012 0.000 1.160 40 R CB 0.952 31.280 30.300 0.045 0.000 1.054 40 R HN 0.184 nan 8.270 nan 0.000 0.507 41 K N 0.701 121.042 120.400 -0.099 0.000 2.103 41 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 41 K C -0.138 176.251 176.600 -0.351 0.000 1.052 41 K CA 1.241 57.364 56.287 -0.274 0.000 0.945 41 K CB 0.214 32.454 32.500 -0.433 0.000 0.722 41 K HN 0.544 nan 8.250 nan 0.000 0.443 42 H N -1.058 118.038 119.070 0.043 0.000 2.731 42 H HA 0.213 4.768 4.556 -0.001 0.000 0.368 42 H C -1.312 174.045 175.328 0.049 0.000 1.168 42 H CA -1.094 54.980 56.048 0.044 0.000 1.181 42 H CB 1.745 31.536 29.762 0.048 0.000 1.743 42 H HN -0.121 nan 8.280 nan 0.000 0.547 43 Q N 1.663 121.574 119.800 0.186 0.000 2.390 43 Q HA 0.145 4.484 4.340 -0.001 0.000 0.249 43 Q C -0.382 175.689 176.000 0.119 0.000 0.996 43 Q CA 0.077 55.953 55.803 0.123 0.000 0.899 43 Q CB 0.486 29.277 28.738 0.088 0.000 1.216 43 Q HN 0.727 nan 8.270 nan 0.000 0.465 44 E N 2.329 122.605 120.200 0.127 0.000 2.498 44 E HA 0.113 4.462 4.350 -0.001 0.000 0.203 44 E C -0.598 176.080 176.600 0.130 0.000 1.013 44 E CA -0.112 56.361 56.400 0.121 0.000 0.927 44 E CB 0.667 30.451 29.700 0.140 0.000 1.012 44 E HN 0.575 nan 8.360 nan 0.000 0.482 45 D N 1.094 121.576 120.400 0.137 0.000 2.304 45 D HA 0.278 4.917 4.640 -0.001 0.000 0.247 45 D C 0.203 176.614 176.300 0.184 0.000 1.089 45 D CA 0.143 54.247 54.000 0.173 0.000 0.910 45 D CB 0.840 41.741 40.800 0.168 0.000 1.199 45 D HN -0.182 nan 8.370 nan 0.000 0.426 46 R N 0.685 121.337 120.500 0.253 0.000 2.781 46 R HA 0.636 4.975 4.340 -0.001 0.000 0.269 46 R C -1.005 175.528 176.300 0.390 0.000 1.025 46 R CA -0.800 55.408 56.100 0.180 0.000 0.914 46 R CB 1.367 31.729 30.300 0.103 0.000 1.236 46 R HN 0.556 nan 8.270 nan 0.000 0.465 47 F N -2.486 117.653 119.950 0.315 0.000 2.713 47 F HA 0.711 5.237 4.527 -0.001 0.000 0.311 47 F C -1.086 174.960 175.800 0.409 0.000 1.141 47 F CA -0.798 57.369 58.000 0.278 0.000 0.939 47 F CB 2.015 41.084 39.000 0.114 0.000 1.325 47 F HN 0.219 nan 8.300 nan 0.000 0.453 48 T N 2.748 117.642 114.554 0.567 0.000 3.071 48 T HA 0.591 4.940 4.350 -0.001 0.000 0.311 48 T C -1.786 173.098 174.700 0.306 0.000 1.042 48 T CA -0.403 61.951 62.100 0.423 0.000 1.028 48 T CB 1.585 70.799 68.868 0.578 0.000 1.068 48 T HN 0.895 nan 8.240 nan 0.000 0.451 49 L N 2.874 124.177 121.223 0.132 0.000 2.406 49 L HA 0.730 5.069 4.340 -0.001 0.000 0.272 49 L C -0.871 175.963 176.870 -0.060 0.000 0.980 49 L CA -0.629 54.237 54.840 0.043 0.000 0.831 49 L CB 1.009 43.144 42.059 0.127 0.000 1.253 49 L HN 0.849 nan 8.230 nan 0.000 0.406 50 C N 7.803 127.028 119.300 -0.125 0.000 2.250 50 C HA 0.487 4.946 4.460 -0.001 0.000 0.319 50 C C -0.889 173.980 174.990 -0.201 0.000 1.124 50 C CA -1.720 57.222 59.018 -0.126 0.000 1.527 50 C CB 0.504 28.192 27.740 -0.086 0.000 2.001 50 C HN 0.757 nan 8.230 nan 0.000 0.435 51 P HA -0.166 nan 4.420 nan 0.000 0.216 51 P C 0.092 177.333 177.300 -0.098 0.000 1.150 51 P CA 1.479 64.419 63.100 -0.267 0.000 0.837 51 P CB 0.269 31.674 31.700 -0.491 0.000 0.786 52 Q N -0.468 119.307 119.800 -0.041 0.000 2.394 52 Q HA 0.241 4.580 4.340 -0.001 0.000 0.261 52 Q C 0.248 176.269 176.000 0.035 0.000 1.023 52 Q CA -0.466 55.356 55.803 0.032 0.000 0.720 52 Q CB 1.387 30.156 28.738 0.051 0.000 1.241 52 Q HN -0.137 nan 8.270 nan 0.000 0.483 53 L N 4.014 125.275 121.223 0.064 0.000 2.179 53 L HA 0.165 4.504 4.340 -0.001 0.000 0.208 53 L C -0.077 176.891 176.870 0.163 0.000 1.096 53 L CA 1.298 56.186 54.840 0.080 0.000 0.779 53 L CB 0.844 42.967 42.059 0.106 0.000 0.922 53 L HN 0.382 nan 8.230 nan 0.000 0.443 54 V N 1.042 121.066 119.914 0.184 0.000 2.407 54 V HA 0.377 4.496 4.120 -0.001 0.000 0.291 54 V C -2.282 173.880 176.094 0.112 0.000 1.018 54 V CA -1.695 60.712 62.300 0.178 0.000 0.842 54 V CB 1.208 33.145 31.823 0.189 0.000 0.996 54 V HN 0.054 nan 8.190 nan 0.000 0.426 55 P HA 0.258 nan 4.420 nan 0.000 0.265 55 P C 1.021 178.356 177.300 0.059 0.000 1.193 55 P CA 1.326 64.466 63.100 0.066 0.000 0.765 55 P CB 0.737 32.470 31.700 0.055 0.000 0.823 56 G N 2.204 111.037 108.800 0.054 0.000 2.217 56 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.246 56 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.246 56 G C 0.150 175.082 174.900 0.054 0.000 0.990 56 G CA -0.336 44.792 45.100 0.048 0.000 0.627 56 G HN 0.574 nan 8.290 nan 0.000 0.522 57 R N 0.217 120.759 120.500 0.069 0.000 2.778 57 R HA 0.567 4.906 4.340 -0.001 0.000 0.277 57 R C -0.255 176.103 176.300 0.097 0.000 0.977 57 R CA -0.208 55.940 56.100 0.080 0.000 0.950 57 R CB 1.146 31.499 30.300 0.087 0.000 1.165 57 R HN 0.220 nan 8.270 nan 0.000 0.474 58 D N -0.378 120.085 120.400 0.104 0.000 2.501 58 D HA -0.030 4.609 4.640 -0.001 0.000 0.224 58 D C -0.038 176.361 176.300 0.164 0.000 1.202 58 D CA -0.169 53.904 54.000 0.122 0.000 0.829 58 D CB 0.276 41.136 40.800 0.099 0.000 1.023 58 D HN 0.551 nan 8.370 nan 0.000 0.499 59 D N -0.549 119.954 120.400 0.171 0.000 2.599 59 D HA 0.136 4.776 4.640 -0.001 0.000 0.249 59 D C -0.548 175.891 176.300 0.232 0.000 1.313 59 D CA -0.423 53.702 54.000 0.208 0.000 0.815 59 D CB -0.816 40.080 40.800 0.160 0.000 1.077 59 D HN 0.006 nan 8.370 nan 0.000 0.492 60 C N 0.772 120.210 119.300 0.230 0.000 2.482 60 C HA 0.984 5.443 4.460 -0.001 0.000 0.317 60 C C -0.031 175.063 174.990 0.174 0.000 1.197 60 C CA -0.410 58.749 59.018 0.235 0.000 1.432 60 C CB 0.779 28.682 27.740 0.272 0.000 2.062 60 C HN 0.571 nan 8.230 nan 0.000 0.471 61 A N 2.199 125.068 122.820 0.082 0.000 2.610 61 A HA 0.897 5.217 4.320 -0.001 0.000 0.291 61 A C -1.811 175.579 177.584 -0.322 0.000 1.086 61 A CA -0.373 51.558 52.037 -0.177 0.000 0.677 61 A CB 1.155 19.923 19.000 -0.387 0.000 1.278 61 A HN 0.828 nan 8.150 nan 0.000 0.414 62 F N 0.358 119.878 119.950 -0.716 0.000 2.540 62 F HA 0.836 5.363 4.527 -0.001 0.000 0.317 62 F C -1.789 173.482 175.800 -0.881 0.000 1.104 62 F CA -1.065 56.582 58.000 -0.588 0.000 0.913 62 F CB 1.470 40.270 39.000 -0.332 0.000 1.170 62 F HN 0.414 nan 8.300 nan 0.000 0.450 63 F N 3.332 122.738 119.950 -0.907 0.000 2.547 63 F HA 0.759 5.286 4.527 -0.001 0.000 0.316 63 F C 0.195 175.492 175.800 -0.838 0.000 1.121 63 F CA -1.101 56.536 58.000 -0.604 0.000 0.911 63 F CB 2.276 41.028 39.000 -0.412 0.000 1.179 63 F HN 0.666 nan 8.300 nan 0.000 0.443 64 G N 1.354 110.008 108.800 -0.243 0.000 2.753 64 G HA2 0.624 4.583 3.960 -0.001 0.000 0.297 64 G HA3 0.624 4.583 3.960 -0.001 0.000 0.297 64 G C -2.345 172.323 174.900 -0.386 0.000 1.430 64 G CA -0.772 44.155 45.100 -0.289 0.000 1.040 64 G HN 0.522 nan 8.290 nan 0.000 0.530 65 V N 1.280 120.773 119.914 -0.701 0.000 2.709 65 V HA 0.719 4.839 4.120 -0.001 0.000 0.308 65 V C -1.262 174.352 176.094 -0.801 0.000 1.062 65 V CA -0.730 61.262 62.300 -0.512 0.000 0.901 65 V CB 1.684 33.420 31.823 -0.144 0.000 1.003 65 V HN 0.630 nan 8.190 nan 0.000 0.425 66 F N 1.892 121.964 119.950 0.204 0.000 2.539 66 F HA 0.486 5.013 4.527 -0.001 0.000 0.318 66 F C -0.135 175.752 175.800 0.145 0.000 1.135 66 F CA -0.844 57.265 58.000 0.181 0.000 0.915 66 F CB 1.634 40.727 39.000 0.156 0.000 1.176 66 F HN 0.379 nan 8.300 nan 0.000 0.440 67 D N 2.516 123.075 120.400 0.265 0.000 2.428 67 D HA 0.321 4.960 4.640 -0.001 0.000 0.221 67 D C 0.183 176.617 176.300 0.223 0.000 1.123 67 D CA 0.031 54.142 54.000 0.185 0.000 0.869 67 D CB 1.290 42.142 40.800 0.087 0.000 1.032 67 D HN 0.729 nan 8.370 nan 0.000 0.506 68 G N 1.912 110.843 108.800 0.218 0.000 2.476 68 G HA2 0.454 4.413 3.960 -0.001 0.000 0.269 68 G HA3 0.454 4.413 3.960 -0.001 0.000 0.269 68 G C -0.345 174.692 174.900 0.228 0.000 1.195 68 G CA -0.227 45.005 45.100 0.220 0.000 0.843 68 G HN 0.387 nan 8.290 nan 0.000 0.545 69 T N -1.188 113.518 114.554 0.253 0.000 2.956 69 T HA 0.388 4.738 4.350 -0.001 0.000 0.312 69 T C -0.167 174.657 174.700 0.208 0.000 1.151 69 T CA 0.258 62.503 62.100 0.241 0.000 1.024 69 T CB 1.202 70.257 68.868 0.312 0.000 1.140 69 T HN 1.540 nan 8.240 nan 0.000 0.473 70 V N 2.409 122.426 119.914 0.171 0.000 6.263 70 V HA 0.115 4.234 4.120 -0.001 0.000 0.332 70 V C 0.830 177.007 176.094 0.139 0.000 0.485 70 V CA 1.086 63.474 62.300 0.147 0.000 0.671 70 V CB -2.306 29.619 31.823 0.170 0.000 0.280 70 V HN 1.974 nan 8.190 nan 0.000 1.039 71 G N 1.478 110.347 108.800 0.116 0.000 2.663 71 G HA2 0.230 4.189 3.960 -0.001 0.000 0.686 71 G HA3 0.230 4.189 3.960 -0.001 0.000 0.686 71 G C -0.206 174.757 174.900 0.104 0.000 1.288 71 G CA 0.461 45.608 45.100 0.077 0.000 0.836 71 G HN 1.490 nan 8.290 nan 0.000 0.584 72 D N -1.230 119.215 120.400 0.075 0.000 2.369 72 D HA 0.187 4.826 4.640 -0.001 0.000 0.211 72 D C 1.626 177.969 176.300 0.070 0.000 1.077 72 D CA 0.472 54.513 54.000 0.069 0.000 0.842 72 D CB -0.026 40.788 40.800 0.022 0.000 0.947 72 D HN 0.394 nan 8.370 nan 0.000 0.509 73 F N 2.101 122.037 119.950 -0.022 0.000 2.120 73 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 73 F C 2.273 178.042 175.800 -0.051 0.000 1.095 73 F CA 1.969 59.945 58.000 -0.040 0.000 1.249 73 F CB -0.251 38.732 39.000 -0.029 0.000 0.995 73 F HN 0.075 nan 8.300 nan 0.000 0.480 74 A N -0.274 122.586 122.820 0.066 0.000 1.873 74 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 74 A C 2.355 179.828 177.584 -0.184 0.000 1.186 74 A CA 2.157 54.171 52.037 -0.039 0.000 0.616 74 A CB -1.391 17.700 19.000 0.152 0.000 0.823 74 A HN 0.507 nan 8.150 nan 0.000 0.442 75 S N -0.053 115.600 115.700 -0.078 0.000 2.387 75 S HA -0.166 4.303 4.470 -0.001 0.000 0.226 75 S C 1.805 176.259 174.600 -0.243 0.000 1.026 75 S CA 1.471 59.608 58.200 -0.106 0.000 0.972 75 S CB -0.365 62.891 63.200 0.094 0.000 0.814 75 S HN 0.565 nan 8.310 nan 0.000 0.477 76 E N 2.507 122.569 120.200 -0.230 0.000 2.110 76 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 76 E C 1.834 178.186 176.600 -0.414 0.000 0.988 76 E CA 1.636 57.867 56.400 -0.283 0.000 0.804 76 E CB -0.431 29.135 29.700 -0.223 0.000 0.745 76 E HN 0.587 nan 8.360 nan 0.000 0.458 77 N N -0.400 117.980 118.700 -0.534 0.000 2.336 77 N HA -0.069 4.670 4.740 -0.001 0.000 0.177 77 N C 1.745 176.919 175.510 -0.560 0.000 1.018 77 N CA 0.961 53.667 53.050 -0.572 0.000 0.878 77 N CB -0.042 37.983 38.487 -0.769 0.000 0.997 77 N HN 0.110 nan 8.380 nan 0.000 0.433 78 V N 3.399 122.921 119.914 -0.653 0.000 2.626 78 V HA -0.198 3.921 4.120 -0.001 0.000 0.252 78 V C 2.462 178.025 176.094 -0.884 0.000 1.067 78 V CA 1.584 63.379 62.300 -0.841 0.000 1.081 78 V CB -0.410 30.708 31.823 -1.176 0.000 0.686 78 V HN 0.389 nan 8.190 nan 0.000 0.468 79 K N -0.672 119.233 120.400 -0.825 0.000 2.152 79 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 79 K C 1.289 177.694 176.600 -0.324 0.000 1.048 79 K CA 2.081 58.041 56.287 -0.545 0.000 0.933 79 K CB -0.407 31.919 32.500 -0.291 0.000 0.721 79 K HN 0.435 nan 8.250 nan 0.000 0.447 80 D N 0.594 120.744 120.400 -0.417 0.000 2.350 80 D HA 0.070 4.709 4.640 -0.001 0.000 0.213 80 D C 1.737 177.865 176.300 -0.286 0.000 1.031 80 D CA 0.437 54.246 54.000 -0.319 0.000 0.861 80 D CB 0.352 40.948 40.800 -0.340 0.000 0.926 80 D HN 0.291 nan 8.370 nan 0.000 0.520 81 L N 0.459 121.466 121.223 -0.359 0.000 2.408 81 L HA -0.000 4.339 4.340 -0.001 0.000 0.215 81 L C 2.554 179.224 176.870 -0.334 0.000 1.081 81 L CA 0.166 54.810 54.840 -0.326 0.000 0.840 81 L CB -0.236 41.612 42.059 -0.353 0.000 1.002 81 L HN -0.094 nan 8.230 nan 0.000 0.468 82 V N -2.765 116.916 119.914 -0.389 0.000 2.255 82 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 82 V C 2.255 178.023 176.094 -0.543 0.000 1.051 82 V CA 1.712 63.770 62.300 -0.404 0.000 1.018 82 V CB -1.026 30.629 31.823 -0.280 0.000 0.641 82 V HN 0.164 nan 8.190 nan 0.000 0.445 83 V N 0.917 120.460 119.914 -0.618 0.000 2.307 83 V HA -0.085 4.035 4.120 -0.001 0.000 0.245 83 V C 0.541 176.387 176.094 -0.413 0.000 1.045 83 V CA 2.707 64.619 62.300 -0.647 0.000 1.024 83 V CB -1.816 29.687 31.823 -0.534 0.000 0.651 83 V HN 0.482 nan 8.190 nan 0.000 0.449 84 P HA -0.147 nan 4.420 nan 0.000 0.215 84 P C 1.843 179.026 177.300 -0.195 0.000 1.157 84 P CA 1.203 64.180 63.100 -0.206 0.000 0.868 84 P CB -0.073 31.529 31.700 -0.164 0.000 0.788 85 Q N -0.847 118.828 119.800 -0.207 0.000 2.084 85 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 85 Q C 2.158 178.059 176.000 -0.164 0.000 0.978 85 Q CA 1.169 56.879 55.803 -0.155 0.000 0.844 85 Q CB -1.323 27.329 28.738 -0.143 0.000 0.898 85 Q HN 0.225 nan 8.270 nan 0.000 0.426 86 L N 1.383 122.442 121.223 -0.273 0.000 1.970 86 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 86 L C 2.192 178.845 176.870 -0.361 0.000 1.071 86 L CA 1.738 56.377 54.840 -0.335 0.000 0.751 86 L CB -0.785 40.945 42.059 -0.548 0.000 0.889 86 L HN 0.348 nan 8.230 nan 0.000 0.432 87 I N -3.409 116.903 120.570 -0.431 0.000 3.176 87 I HA -0.044 4.125 4.170 -0.001 0.000 0.275 87 I C 1.512 177.656 176.117 0.044 0.000 1.298 87 I CA 1.083 62.234 61.300 -0.249 0.000 1.445 87 I CB -0.475 37.420 38.000 -0.175 0.000 1.075 87 I HN 0.150 nan 8.210 nan 0.000 0.482 88 S N 0.355 116.048 115.700 -0.011 0.000 2.524 88 S HA 0.061 4.531 4.470 -0.001 0.000 0.216 88 S C 1.042 175.681 174.600 0.064 0.000 0.987 88 S CA 0.159 58.375 58.200 0.027 0.000 0.909 88 S CB -0.082 63.109 63.200 -0.015 0.000 0.781 88 S HN 0.632 nan 8.310 nan 0.000 0.521 89 S N 2.714 118.467 115.700 0.089 0.000 2.516 89 S HA 0.143 4.612 4.470 -0.001 0.000 0.282 89 S C -1.845 172.846 174.600 0.151 0.000 1.286 89 S CA -1.298 56.972 58.200 0.117 0.000 1.066 89 S CB 0.843 64.127 63.200 0.139 0.000 0.884 89 S HN -0.013 nan 8.310 nan 0.000 0.491 90 P HA -0.058 nan 4.420 nan 0.000 0.218 90 P C 1.312 178.662 177.300 0.084 0.000 1.148 90 P CA 1.463 64.609 63.100 0.077 0.000 0.822 90 P CB -0.012 31.718 31.700 0.051 0.000 0.784 91 A N -1.249 121.637 122.820 0.110 0.000 1.933 91 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 91 A C 2.169 179.843 177.584 0.151 0.000 1.175 91 A CA 1.084 53.187 52.037 0.111 0.000 0.628 91 A CB -1.834 17.243 19.000 0.128 0.000 0.814 91 A HN 0.319 nan 8.150 nan 0.000 0.444 92 W N 0.581 121.891 121.300 0.017 0.000 2.436 92 W HA -0.144 4.515 4.660 -0.001 0.000 0.284 92 W C 1.953 178.480 176.519 0.013 0.000 1.225 92 W CA 1.507 58.863 57.345 0.018 0.000 1.271 92 W CB -0.137 29.332 29.460 0.014 0.000 1.114 92 W HN 0.507 nan 8.180 nan 0.000 0.559 93 Q N 0.322 120.149 119.800 0.045 0.000 2.124 93 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 93 Q C 1.922 177.847 176.000 -0.125 0.000 0.977 93 Q CA 1.693 57.467 55.803 -0.047 0.000 0.850 93 Q CB -0.321 28.432 28.738 0.024 0.000 0.901 93 Q HN 0.404 nan 8.270 nan 0.000 0.429 94 E N -0.213 119.931 120.200 -0.092 0.000 2.274 94 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 94 E C 1.941 178.436 176.600 -0.174 0.000 0.996 94 E CA 0.703 57.044 56.400 -0.098 0.000 0.840 94 E CB 0.236 29.907 29.700 -0.049 0.000 0.772 94 E HN 0.144 nan 8.360 nan 0.000 0.491 95 V N 0.707 120.439 119.914 -0.302 0.000 2.346 95 V HA -0.189 3.930 4.120 -0.001 0.000 0.244 95 V C 2.279 178.094 176.094 -0.464 0.000 1.037 95 V CA 1.863 63.903 62.300 -0.433 0.000 1.029 95 V CB -0.372 31.004 31.823 -0.746 0.000 0.663 95 V HN 0.277 nan 8.190 nan 0.000 0.454 96 T N -0.638 113.570 114.554 -0.577 0.000 2.746 96 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 96 T C 0.917 175.498 174.700 -0.198 0.000 1.039 96 T CA 0.895 62.764 62.100 -0.385 0.000 1.142 96 T CB -0.126 68.544 68.868 -0.330 0.000 0.866 96 T HN 0.560 nan 8.240 nan 0.000 0.444 100 R N 0.367 120.843 120.500 -0.039 0.000 2.476 100 R HA 0.223 4.562 4.340 -0.001 0.000 0.276 100 R C 0.572 176.861 176.300 -0.018 0.000 0.941 100 R CA 0.238 56.324 56.100 -0.023 0.000 1.088 100 R CB 1.193 31.478 30.300 -0.026 0.000 1.216 100 R HN 0.238 nan 8.270 nan 0.000 0.533 101 S N 0.599 116.287 115.700 -0.021 0.000 2.525 101 S HA 0.191 4.660 4.470 -0.001 0.000 0.290 101 S C -0.215 174.380 174.600 -0.008 0.000 1.152 101 S CA -1.044 57.147 58.200 -0.015 0.000 1.072 101 S CB 1.459 64.647 63.200 -0.020 0.000 1.027 101 S HN 0.035 nan 8.310 nan 0.000 0.500 102 D N 2.667 123.064 120.400 -0.005 0.000 2.482 102 D HA 0.228 4.867 4.640 -0.001 0.000 0.244 102 D C -0.409 175.890 176.300 -0.001 0.000 1.242 102 D CA 0.019 54.018 54.000 -0.001 0.000 1.097 102 D CB -0.195 40.605 40.800 0.000 0.000 1.109 102 D HN 0.268 nan 8.370 nan 0.000 0.510 103 V N 2.215 122.128 119.914 -0.001 0.000 2.735 103 V HA 0.291 4.411 4.120 -0.001 0.000 0.310 103 V C -2.062 174.035 176.094 0.006 0.000 1.061 103 V CA -1.886 60.414 62.300 0.000 0.000 0.913 103 V CB 2.147 33.968 31.823 -0.004 0.000 1.005 103 V HN 0.206 nan 8.190 nan 0.000 0.428 104 P HA 0.089 nan 4.420 nan 0.000 0.266 104 P C 0.630 177.941 177.300 0.018 0.000 1.193 104 P CA 0.159 63.266 63.100 0.012 0.000 0.770 104 P CB 0.621 32.328 31.700 0.011 0.000 0.836 105 A N 2.419 125.252 122.820 0.022 0.000 2.070 105 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 105 A C 1.943 179.552 177.584 0.043 0.000 1.159 105 A CA 1.916 53.973 52.037 0.033 0.000 0.656 105 A CB -1.334 17.684 19.000 0.029 0.000 0.800 105 A HN 0.579 nan 8.150 nan 0.000 0.453 106 T N -0.603 113.971 114.554 0.033 0.000 2.821 106 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 106 T C 1.819 176.541 174.700 0.037 0.000 1.046 106 T CA 1.554 63.675 62.100 0.037 0.000 1.139 106 T CB -0.097 68.786 68.868 0.025 0.000 0.871 106 T HN 0.737 nan 8.240 nan 0.000 0.454 107 E N 0.539 120.754 120.200 0.025 0.000 2.046 107 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 107 E C 2.198 178.807 176.600 0.016 0.000 0.982 107 E CA 0.706 57.115 56.400 0.015 0.000 0.800 107 E CB -0.119 29.585 29.700 0.006 0.000 0.756 107 E HN 0.196 nan 8.360 nan 0.000 0.449 108 V N 1.450 121.379 119.914 0.025 0.000 2.255 108 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 108 V C 1.794 177.923 176.094 0.058 0.000 1.051 108 V CA 2.327 64.644 62.300 0.030 0.000 1.018 108 V CB -0.610 31.240 31.823 0.045 0.000 0.641 108 V HN 0.301 nan 8.190 nan 0.000 0.445 109 D N -0.224 120.250 120.400 0.123 0.000 2.144 109 D HA -0.181 4.458 4.640 -0.001 0.000 0.199 109 D C 2.136 178.509 176.300 0.121 0.000 0.984 109 D CA 1.488 55.636 54.000 0.245 0.000 0.834 109 D CB -0.141 40.802 40.800 0.239 0.000 0.955 109 D HN 0.752 nan 8.370 nan 0.000 0.465 110 E N 0.113 120.345 120.200 0.054 0.000 2.371 110 E HA -0.027 4.322 4.350 -0.001 0.000 0.194 110 E C 1.508 178.081 176.600 -0.044 0.000 1.012 110 E CA 0.960 57.367 56.400 0.011 0.000 0.860 110 E CB 0.124 29.836 29.700 0.020 0.000 0.811 110 E HN 0.014 nan 8.360 nan 0.000 0.502 111 K N -0.345 120.021 120.400 -0.056 0.000 2.348 111 K HA 0.116 4.435 4.320 -0.001 0.000 0.194 111 K C 1.642 178.166 176.600 -0.127 0.000 1.052 111 K CA 0.168 56.411 56.287 -0.074 0.000 1.004 111 K CB 0.083 32.554 32.500 -0.048 0.000 0.873 111 K HN 0.147 nan 8.250 nan 0.000 0.523 112 L N 2.160 123.270 121.223 -0.189 0.000 2.012 112 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 112 L C -1.220 175.437 176.870 -0.356 0.000 1.073 112 L CA 1.864 56.540 54.840 -0.273 0.000 0.748 112 L CB -1.085 40.778 42.059 -0.327 0.000 0.891 112 L HN -0.015 nan 8.230 nan 0.000 0.431 113 P HA -0.222 nan 4.420 nan 0.000 0.214 113 P C 1.485 178.690 177.300 -0.159 0.000 1.169 113 P CA 1.524 64.400 63.100 -0.372 0.000 0.908 113 P CB -0.072 31.441 31.700 -0.311 0.000 0.791 114 Q N -0.985 118.748 119.800 -0.111 0.000 2.119 114 Q HA -0.067 4.272 4.340 -0.001 0.000 0.201 114 Q C 2.318 178.305 176.000 -0.022 0.000 0.972 114 Q CA 1.219 56.993 55.803 -0.048 0.000 0.847 114 Q CB -1.042 27.674 28.738 -0.036 0.000 0.903 114 Q HN 0.358 nan 8.270 nan 0.000 0.433 115 L N -0.091 121.107 121.223 -0.041 0.000 2.046 115 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 115 L C 2.355 179.256 176.870 0.053 0.000 1.077 115 L CA 0.844 55.679 54.840 -0.008 0.000 0.747 115 L CB -0.472 41.558 42.059 -0.048 0.000 0.896 115 L HN 0.182 nan 8.230 nan 0.000 0.432 116 L N -0.645 120.603 121.223 0.042 0.000 2.056 116 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 116 L C 2.437 179.392 176.870 0.142 0.000 1.078 116 L CA 1.125 56.049 54.840 0.141 0.000 0.749 116 L CB -0.661 41.461 42.059 0.104 0.000 0.901 116 L HN 0.348 nan 8.230 nan 0.000 0.433 117 D N 0.001 120.447 120.400 0.078 0.000 2.123 117 D HA -0.259 4.380 4.640 -0.001 0.000 0.196 117 D C 2.123 178.483 176.300 0.099 0.000 0.992 117 D CA 1.490 55.538 54.000 0.081 0.000 0.833 117 D CB 0.237 41.062 40.800 0.040 0.000 0.954 117 D HN 0.206 nan 8.370 nan 0.000 0.455 118 Q N 0.444 120.297 119.800 0.089 0.000 2.083 118 Q HA 0.041 4.380 4.340 -0.001 0.000 0.198 118 Q C 1.951 178.029 176.000 0.131 0.000 0.969 118 Q CA 1.950 57.808 55.803 0.092 0.000 0.838 118 Q CB -0.618 28.162 28.738 0.069 0.000 0.900 118 Q HN 0.246 nan 8.270 nan 0.000 0.436 119 A N -0.553 122.372 122.820 0.174 0.000 1.933 119 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 119 A C 2.253 179.953 177.584 0.193 0.000 1.175 119 A CA 1.675 53.846 52.037 0.223 0.000 0.628 119 A CB -0.817 18.418 19.000 0.392 0.000 0.814 119 A HN 0.266 nan 8.150 nan 0.000 0.444 120 V N 0.249 120.292 119.914 0.214 0.000 2.307 120 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 120 V C 2.318 178.602 176.094 0.316 0.000 1.045 120 V CA 2.457 64.919 62.300 0.270 0.000 1.024 120 V CB -0.818 31.179 31.823 0.289 0.000 0.651 120 V HN 0.700 nan 8.190 nan 0.000 0.449 121 D N -0.400 120.131 120.400 0.218 0.000 2.123 121 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 121 D C 0.934 177.344 176.300 0.184 0.000 0.992 121 D CA 1.028 55.134 54.000 0.178 0.000 0.833 121 D CB -0.075 40.783 40.800 0.097 0.000 0.954 121 D HN 0.451 nan 8.370 nan 0.000 0.455 125 K N 0.882 121.438 120.400 0.260 0.000 2.057 125 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 125 K C 1.224 177.906 176.600 0.136 0.000 1.049 125 K CA 1.753 58.136 56.287 0.161 0.000 0.931 125 K CB -0.151 32.410 32.500 0.102 0.000 0.714 125 K HN 0.262 nan 8.250 nan 0.000 0.440 126 N N 0.717 119.482 118.700 0.109 0.000 2.171 126 N HA -0.095 4.644 4.740 -0.001 0.000 0.184 126 N C 1.778 177.315 175.510 0.046 0.000 1.021 126 N CA 1.249 54.335 53.050 0.060 0.000 0.854 126 N CB -0.219 38.287 38.487 0.031 0.000 0.994 126 N HN 0.166 nan 8.380 nan 0.000 0.426 127 A N 0.922 123.776 122.820 0.057 0.000 1.902 127 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 127 A C 2.022 179.626 177.584 0.033 0.000 1.181 127 A CA 1.857 53.875 52.037 -0.033 0.000 0.623 127 A CB -0.631 18.291 19.000 -0.130 0.000 0.818 127 A HN 0.263 nan 8.150 nan 0.000 0.443 128 D N -0.453 120.112 120.400 0.274 0.000 2.144 128 D HA -0.120 4.520 4.640 -0.001 0.000 0.200 128 D C 1.693 178.080 176.300 0.145 0.000 0.978 128 D CA 1.257 55.452 54.000 0.325 0.000 0.833 128 D CB -0.122 40.915 40.800 0.394 0.000 0.961 128 D HN 0.340 nan 8.370 nan 0.000 0.470 129 N N 0.357 119.116 118.700 0.098 0.000 2.188 129 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 129 N C 1.593 177.121 175.510 0.029 0.000 1.018 129 N CA 0.797 53.879 53.050 0.054 0.000 0.858 129 N CB -0.300 38.211 38.487 0.039 0.000 0.989 129 N HN 0.482 nan 8.380 nan 0.000 0.426 130 E N 0.307 120.512 120.200 0.008 0.000 2.072 130 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 130 E C 1.921 178.508 176.600 -0.021 0.000 0.985 130 E CA 0.507 56.895 56.400 -0.021 0.000 0.801 130 E CB -0.070 29.596 29.700 -0.057 0.000 0.750 130 E HN 0.096 nan 8.360 nan 0.000 0.452 131 L N 0.642 121.844 121.223 -0.035 0.000 2.012 131 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 131 L C 2.261 179.172 176.870 0.069 0.000 1.073 131 L CA 1.471 56.292 54.840 -0.032 0.000 0.748 131 L CB -0.546 41.464 42.059 -0.082 0.000 0.891 131 L HN 0.075 nan 8.230 nan 0.000 0.431 132 V N -0.464 119.495 119.914 0.074 0.000 2.490 132 V HA -0.214 3.906 4.120 -0.001 0.000 0.250 132 V C 1.775 177.899 176.094 0.051 0.000 1.061 132 V CA 1.160 63.505 62.300 0.075 0.000 1.064 132 V CB -0.795 31.064 31.823 0.059 0.000 0.670 132 V HN 0.394 nan 8.190 nan 0.000 0.461 136 E N 1.952 122.132 120.200 -0.033 0.000 2.047 136 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 136 E C 1.885 178.453 176.600 -0.054 0.000 0.987 136 E CA 2.099 58.470 56.400 -0.047 0.000 0.799 136 E CB -0.216 29.468 29.700 -0.027 0.000 0.752 136 E HN 0.549 nan 8.360 nan 0.000 0.449 137 Q N -0.507 119.272 119.800 -0.035 0.000 2.084 137 Q HA -0.036 4.303 4.340 -0.001 0.000 0.202 137 Q C 0.912 176.875 176.000 -0.062 0.000 0.978 137 Q CA 1.398 57.181 55.803 -0.033 0.000 0.844 137 Q CB -0.027 28.708 28.738 -0.006 0.000 0.898 137 Q HN 0.329 nan 8.270 nan 0.000 0.426 138 L N 0.539 121.696 121.223 -0.110 0.000 2.872 138 L HA 0.261 4.600 4.340 -0.001 0.000 0.245 138 L C -0.632 176.108 176.870 -0.216 0.000 1.211 138 L CA -0.040 54.700 54.840 -0.166 0.000 1.013 138 L CB -0.643 41.282 42.059 -0.224 0.000 1.326 138 L HN 0.127 nan 8.230 nan 0.000 0.525 139 N N 0.729 119.327 118.700 -0.170 0.000 2.667 139 N HA -0.199 4.540 4.740 -0.001 0.000 0.263 139 N C -0.482 174.903 175.510 -0.209 0.000 1.038 139 N CA 0.639 53.596 53.050 -0.154 0.000 0.749 139 N CB -0.609 37.814 38.487 -0.108 0.000 0.892 139 N HN 0.100 nan 8.380 nan 0.000 0.546 140 K N 0.935 121.171 120.400 -0.272 0.000 2.432 140 K HA 0.169 4.488 4.320 -0.001 0.000 0.226 140 K C 0.086 176.586 176.600 -0.166 0.000 1.057 140 K CA -0.427 55.682 56.287 -0.296 0.000 1.034 140 K CB 0.891 33.026 32.500 -0.608 0.000 1.561 140 K HN 0.168 nan 8.250 nan 0.000 0.492 141 D N 0.204 120.514 120.400 -0.149 0.000 2.117 141 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 141 D C 0.790 176.816 176.300 -0.456 0.000 0.987 141 D CA 1.746 55.568 54.000 -0.297 0.000 0.829 141 D CB 0.186 40.793 40.800 -0.321 0.000 0.961 141 D HN 0.466 nan 8.370 nan 0.000 0.460 142 Y N -0.248 120.071 120.300 0.031 0.000 2.471 142 Y HA 0.444 4.993 4.550 -0.001 0.000 0.249 142 Y C 0.641 176.595 175.900 0.089 0.000 1.116 142 Y CA -0.521 57.616 58.100 0.063 0.000 1.240 142 Y CB 0.154 38.649 38.460 0.059 0.000 1.251 142 Y HN -0.203 nan 8.280 nan 0.000 0.527 143 A N 1.179 124.123 122.820 0.207 0.000 2.573 143 A HA 0.349 4.668 4.320 -0.001 0.000 0.250 143 A C 0.357 178.086 177.584 0.241 0.000 1.049 143 A CA 0.870 53.042 52.037 0.225 0.000 0.767 143 A CB -0.226 18.931 19.000 0.261 0.000 0.965 143 A HN 0.250 nan 8.150 nan 0.000 0.514 144 S N 0.500 116.352 115.700 0.253 0.000 2.732 144 S HA 0.864 5.333 4.470 -0.001 0.000 0.293 144 S C -0.393 174.409 174.600 0.337 0.000 1.159 144 S CA -0.336 58.036 58.200 0.287 0.000 0.847 144 S CB 1.954 65.312 63.200 0.264 0.000 1.169 144 S HN 1.299 nan 8.310 nan 0.000 0.501 145 S N 0.891 116.847 115.700 0.426 0.000 2.542 145 S HA 0.606 5.075 4.470 -0.001 0.000 0.276 145 S C -0.514 174.370 174.600 0.472 0.000 1.148 145 S CA -0.511 57.945 58.200 0.427 0.000 0.886 145 S CB 0.985 64.391 63.200 0.345 0.000 1.109 145 S HN 0.954 nan 8.310 nan 0.000 0.458 146 T N 0.768 115.494 114.554 0.287 0.000 2.770 146 T HA 0.782 5.132 4.350 -0.001 0.000 0.281 146 T C 0.138 175.087 174.700 0.416 0.000 0.981 146 T CA -0.432 61.750 62.100 0.136 0.000 0.955 146 T CB 1.297 70.070 68.868 -0.158 0.000 1.060 146 T HN 0.945 nan 8.240 nan 0.000 0.531 147 S N -0.438 115.482 115.700 0.367 0.000 2.548 147 S HA 0.540 5.009 4.470 -0.001 0.000 0.278 147 S C -1.480 173.323 174.600 0.338 0.000 1.150 147 S CA -0.559 57.942 58.200 0.500 0.000 0.907 147 S CB 1.002 64.768 63.200 0.944 0.000 1.108 147 S HN 1.574 nan 8.310 nan 0.000 0.459 148 V N 1.899 121.907 119.914 0.157 0.000 2.524 148 V HA 0.939 5.058 4.120 -0.001 0.000 0.297 148 V C -0.313 175.808 176.094 0.045 0.000 1.035 148 V CA -0.258 62.122 62.300 0.135 0.000 0.867 148 V CB 0.781 32.629 31.823 0.042 0.000 1.004 148 V HN 1.033 nan 8.190 nan 0.000 0.426 149 T N 1.398 116.044 114.554 0.153 0.000 2.906 149 T HA 0.958 5.307 4.350 -0.001 0.000 0.295 149 T C -0.351 174.336 174.700 -0.023 0.000 1.075 149 T CA -0.306 61.787 62.100 -0.012 0.000 1.005 149 T CB 2.074 71.041 68.868 0.165 0.000 1.136 149 T HN 2.051 nan 8.240 nan 0.000 0.498 150 A N 1.364 124.063 122.820 -0.203 0.000 2.427 150 A HA 0.707 5.026 4.320 -0.001 0.000 0.298 150 A C -1.068 176.488 177.584 -0.048 0.000 1.036 150 A CA -0.762 51.260 52.037 -0.025 0.000 0.701 150 A CB 1.774 20.799 19.000 0.042 0.000 1.250 150 A HN 0.885 nan 8.150 nan 0.000 0.412 151 V N 3.281 123.258 119.914 0.104 0.000 2.357 151 V HA 0.407 4.526 4.120 -0.001 0.000 0.284 151 V C -0.561 175.668 176.094 0.225 0.000 1.018 151 V CA -0.461 61.938 62.300 0.165 0.000 0.841 151 V CB 1.241 33.203 31.823 0.231 0.000 0.991 151 V HN 0.821 nan 8.190 nan 0.000 0.437 152 L N 5.604 126.963 121.223 0.227 0.000 2.275 152 L HA 0.853 5.193 4.340 -0.001 0.000 0.288 152 L C 0.148 177.187 176.870 0.282 0.000 1.046 152 L CA 0.011 55.009 54.840 0.263 0.000 0.805 152 L CB 1.052 43.277 42.059 0.277 0.000 1.193 152 L HN 0.733 nan 8.230 nan 0.000 0.426 153 A N 5.216 128.213 122.820 0.296 0.000 2.530 153 A HA 0.415 4.734 4.320 -0.001 0.000 0.279 153 A C -0.042 177.705 177.584 0.273 0.000 1.109 153 A CA -0.575 51.637 52.037 0.291 0.000 0.763 153 A CB 0.338 19.525 19.000 0.313 0.000 1.257 153 A HN 0.781 nan 8.150 nan 0.000 0.424 154 K N 1.886 122.407 120.400 0.202 0.000 4.075 154 K HA -0.187 4.132 4.320 -0.001 0.000 0.278 154 K C 1.051 177.693 176.600 0.069 0.000 0.862 154 K CA 1.498 57.873 56.287 0.147 0.000 0.762 154 K CB -1.417 31.172 32.500 0.148 0.000 1.660 154 K HN 2.573 nan 8.250 nan 0.000 0.437 155 G N 0.091 108.885 108.800 -0.010 0.000 2.162 155 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 155 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 155 G C -0.198 174.427 174.900 -0.457 0.000 0.976 155 G CA 0.449 45.400 45.100 -0.249 0.000 0.655 155 G HN 0.381 nan 8.290 nan 0.000 0.533 156 F N -0.803 119.148 119.950 0.001 0.000 2.563 156 F HA 0.691 5.218 4.527 -0.001 0.000 0.316 156 F C 0.091 175.915 175.800 0.039 0.000 1.076 156 F CA -1.144 56.852 58.000 -0.007 0.000 0.921 156 F CB 2.548 41.563 39.000 0.024 0.000 1.209 156 F HN -0.016 nan 8.300 nan 0.000 0.462 157 V N 2.538 122.590 119.914 0.229 0.000 2.376 157 V HA 0.655 4.774 4.120 -0.001 0.000 0.287 157 V C -0.441 175.758 176.094 0.175 0.000 1.015 157 V CA -0.965 61.447 62.300 0.187 0.000 0.834 157 V CB 1.414 33.319 31.823 0.136 0.000 1.001 157 V HN 0.867 nan 8.190 nan 0.000 0.428 158 A N 5.515 128.446 122.820 0.185 0.000 2.366 158 A HA 0.696 5.015 4.320 -0.001 0.000 0.322 158 A C -0.322 177.357 177.584 0.159 0.000 1.397 158 A CA -0.306 51.830 52.037 0.165 0.000 0.984 158 A CB 0.417 19.529 19.000 0.187 0.000 1.149 158 A HN 0.627 nan 8.150 nan 0.000 0.540 159 V N 2.500 122.495 119.914 0.136 0.000 2.509 159 V HA 0.716 4.835 4.120 -0.001 0.000 0.284 159 V C 0.869 177.061 176.094 0.164 0.000 1.047 159 V CA 0.409 62.788 62.300 0.132 0.000 0.952 159 V CB 1.540 33.418 31.823 0.091 0.000 0.988 159 V HN 1.059 nan 8.190 nan 0.000 0.469 160 G N 3.378 112.312 108.800 0.223 0.000 2.659 160 G HA2 0.767 4.727 3.960 -0.001 0.000 0.296 160 G HA3 0.767 4.727 3.960 -0.001 0.000 0.296 160 G C -1.385 173.667 174.900 0.253 0.000 1.369 160 G CA -0.441 44.780 45.100 0.202 0.000 0.937 160 G HN 0.976 nan 8.290 nan 0.000 0.485 161 H N -0.723 118.279 119.070 -0.114 0.000 3.014 161 H HA 0.616 5.171 4.556 -0.001 0.000 0.337 161 H C -2.291 173.008 175.328 -0.048 0.000 1.320 161 H CA -1.047 54.993 56.048 -0.014 0.000 1.128 161 H CB 1.380 31.138 29.762 -0.007 0.000 1.862 161 H HN 0.506 nan 8.280 nan 0.000 0.536 162 L N 1.842 123.054 121.223 -0.017 0.000 2.476 162 L HA 0.540 4.879 4.340 -0.001 0.000 0.269 162 L C 0.498 177.494 176.870 0.211 0.000 0.965 162 L CA 0.216 55.053 54.840 -0.005 0.000 0.845 162 L CB 1.645 43.617 42.059 -0.146 0.000 1.259 162 L HN 1.238 nan 8.230 nan 0.000 0.403 163 G N 3.024 112.068 108.800 0.406 0.000 2.451 163 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.208 163 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.208 163 G C -0.525 174.395 174.900 0.033 0.000 1.248 163 G CA 0.141 45.317 45.100 0.126 0.000 0.989 163 G HN 0.818 nan 8.290 nan 0.000 0.559 164 D N -0.296 119.989 120.400 -0.191 0.000 2.538 164 D HA 0.493 5.132 4.640 -0.001 0.000 0.231 164 D C 0.771 177.003 176.300 -0.113 0.000 1.229 164 D CA 0.459 54.378 54.000 -0.134 0.000 0.828 164 D CB 0.475 41.217 40.800 -0.096 0.000 1.035 164 D HN 0.458 nan 8.370 nan 0.000 0.495 165 S N -0.010 115.649 115.700 -0.068 0.000 2.632 165 S HA 0.655 5.125 4.470 -0.001 0.000 0.271 165 S C 0.207 174.763 174.600 -0.074 0.000 1.260 165 S CA -0.677 57.539 58.200 0.027 0.000 1.010 165 S CB 1.245 64.477 63.200 0.055 0.000 0.965 165 S HN 0.181 nan 8.310 nan 0.000 0.534 166 R N 0.396 120.892 120.500 -0.006 0.000 2.855 166 R HA 0.626 4.965 4.340 -0.001 0.000 0.266 166 R C -1.267 175.019 176.300 -0.024 0.000 1.034 166 R CA -0.760 55.141 56.100 -0.332 0.000 0.944 166 R CB 1.344 30.954 30.300 -1.150 0.000 1.219 166 R HN 0.463 nan 8.270 nan 0.000 0.474 167 I N 1.239 121.746 120.570 -0.105 0.000 2.447 167 I HA 0.475 4.644 4.170 -0.001 0.000 0.287 167 I C -0.236 175.914 176.117 0.054 0.000 1.023 167 I CA -0.650 60.677 61.300 0.046 0.000 1.083 167 I CB 1.945 39.944 38.000 -0.002 0.000 1.245 167 I HN 0.699 nan 8.210 nan 0.000 0.434 171 V N 1.638 121.451 119.914 -0.169 0.000 2.540 171 V HA 0.536 4.656 4.120 -0.001 0.000 0.302 171 V C 0.276 176.289 176.094 -0.135 0.000 1.035 171 V CA -0.899 61.251 62.300 -0.250 0.000 0.873 171 V CB 1.830 33.386 31.823 -0.446 0.000 0.992 171 V HN 0.870 nan 8.190 nan 0.000 0.428 172 E N 2.933 123.081 120.200 -0.087 0.000 2.313 172 E HA 0.510 4.859 4.350 -0.001 0.000 0.276 172 E C -0.065 176.505 176.600 -0.051 0.000 1.031 172 E CA -0.201 56.170 56.400 -0.047 0.000 0.857 172 E CB 1.085 30.777 29.700 -0.014 0.000 1.040 172 E HN 0.926 nan 8.360 nan 0.000 0.408 173 T N 0.656 115.185 114.554 -0.042 0.000 2.907 173 T HA 0.447 4.796 4.350 -0.001 0.000 0.290 173 T C -1.999 172.686 174.700 -0.025 0.000 1.066 173 T CA -1.577 60.502 62.100 -0.036 0.000 1.012 173 T CB 1.528 70.372 68.868 -0.041 0.000 1.184 173 T HN 0.326 nan 8.240 nan 0.000 0.522 174 P HA 0.102 nan 4.420 nan 0.000 0.239 174 P C 0.084 177.374 177.300 -0.016 0.000 1.184 174 P CA 0.513 63.604 63.100 -0.016 0.000 0.760 174 P CB -0.345 31.347 31.700 -0.013 0.000 0.884 175 N N -0.635 118.052 118.700 -0.020 0.000 2.197 175 N HA 0.366 5.105 4.740 -0.001 0.000 0.228 175 N C 0.563 176.059 175.510 -0.022 0.000 1.212 175 N CA 0.252 53.290 53.050 -0.020 0.000 0.883 175 N CB 1.121 39.595 38.487 -0.021 0.000 1.107 175 N HN 0.100 nan 8.380 nan 0.000 0.519 176 G N 0.250 109.036 108.800 -0.023 0.000 2.373 176 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.634 176 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.634 176 G C -1.702 173.179 174.900 -0.032 0.000 1.267 176 G CA -1.103 43.982 45.100 -0.024 0.000 1.008 176 G HN -0.010 nan 8.290 nan 0.000 0.497 177 L N 1.867 123.071 121.223 -0.032 0.000 2.360 177 L HA 0.390 4.729 4.340 -0.001 0.000 0.276 177 L C 0.801 177.634 176.870 -0.062 0.000 1.121 177 L CA -0.677 54.137 54.840 -0.043 0.000 0.845 177 L CB 1.064 43.104 42.059 -0.032 0.000 1.143 177 L HN 0.653 nan 8.230 nan 0.000 0.452 178 N N 3.393 122.044 118.700 -0.081 0.000 2.426 178 N HA 0.205 4.944 4.740 -0.001 0.000 0.257 178 N C -1.530 173.909 175.510 -0.118 0.000 1.002 178 N CA -0.281 52.712 53.050 -0.096 0.000 0.942 178 N CB 0.815 39.241 38.487 -0.103 0.000 1.112 178 N HN 0.521 nan 8.380 nan 0.000 0.499 179 C N 3.437 122.658 119.300 -0.132 0.000 2.369 179 C HA 0.612 5.071 4.460 -0.001 0.000 0.322 179 C C -0.118 174.724 174.990 -0.247 0.000 1.258 179 C CA -0.723 58.188 59.018 -0.178 0.000 1.487 179 C CB 0.294 27.932 27.740 -0.171 0.000 2.165 179 C HN 0.811 nan 8.230 nan 0.000 0.483 180 E N 1.168 121.191 120.200 -0.295 0.000 2.445 180 E HA 0.645 4.994 4.350 -0.001 0.000 0.279 180 E C -1.755 174.603 176.600 -0.402 0.000 1.018 180 E CA -0.719 55.475 56.400 -0.344 0.000 0.816 180 E CB 0.825 30.419 29.700 -0.177 0.000 1.356 180 E HN 0.278 nan 8.360 nan 0.000 0.462 181 F N 0.963 120.776 119.950 -0.229 0.000 2.394 181 F HA 0.334 4.861 4.527 -0.001 0.000 0.340 181 F C 0.975 176.642 175.800 -0.222 0.000 1.105 181 F CA -0.824 56.993 58.000 -0.305 0.000 1.124 181 F CB 1.194 39.955 39.000 -0.398 0.000 1.145 181 F HN 0.449 nan 8.300 nan 0.000 0.505 182 L N 1.375 122.596 121.223 -0.003 0.000 2.592 182 L HA 0.120 4.459 4.340 -0.001 0.000 0.227 182 L C 0.466 177.274 176.870 -0.103 0.000 1.127 182 L CA 0.248 55.067 54.840 -0.036 0.000 0.884 182 L CB -0.546 41.506 42.059 -0.011 0.000 1.065 182 L HN 0.680 nan 8.230 nan 0.000 0.457 183 T N -2.859 111.564 114.554 -0.218 0.000 2.893 183 T HA 0.644 4.994 4.350 -0.001 0.000 0.291 183 T C -0.558 173.868 174.700 -0.457 0.000 1.028 183 T CA -0.645 61.167 62.100 -0.479 0.000 0.995 183 T CB 2.691 70.990 68.868 -0.948 0.000 1.051 183 T HN -0.254 nan 8.240 nan 0.000 0.470 184 V N 2.278 121.955 119.914 -0.395 0.000 2.495 184 V HA 0.358 4.478 4.120 -0.001 0.000 0.298 184 V C -0.393 175.530 176.094 -0.285 0.000 1.031 184 V CA -0.926 61.211 62.300 -0.272 0.000 0.871 184 V CB 1.533 33.278 31.823 -0.129 0.000 0.988 184 V HN 0.957 nan 8.190 nan 0.000 0.432 185 D N 2.090 122.328 120.400 -0.271 0.000 2.506 185 D HA 0.064 4.703 4.640 -0.001 0.000 0.234 185 D C 0.065 176.290 176.300 -0.126 0.000 1.143 185 D CA 0.612 54.495 54.000 -0.194 0.000 0.871 185 D CB 0.203 40.917 40.800 -0.143 0.000 1.190 185 D HN 0.598 nan 8.370 nan 0.000 0.459 186 H N 2.040 121.166 119.070 0.093 0.000 2.872 186 H HA 0.204 4.760 4.556 -0.001 0.000 0.273 186 H C 0.015 175.392 175.328 0.082 0.000 1.205 186 H CA -0.506 55.584 56.048 0.069 0.000 1.342 186 H CB 0.509 30.299 29.762 0.047 0.000 1.469 186 H HN -0.172 nan 8.280 nan 0.000 0.487 187 K N 4.081 124.567 120.400 0.143 0.000 2.182 187 K HA 0.155 4.475 4.320 -0.001 0.000 0.262 187 K C -1.801 174.836 176.600 0.062 0.000 0.957 187 K CA -2.512 53.825 56.287 0.084 0.000 0.842 187 K CB 1.846 34.367 32.500 0.036 0.000 1.099 187 K HN 0.360 nan 8.250 nan 0.000 0.438 188 P HA -0.160 nan 4.420 nan 0.000 0.225 188 P C -0.086 177.217 177.300 0.006 0.000 1.148 188 P CA 1.071 64.168 63.100 -0.005 0.000 0.779 188 P CB 0.264 31.925 31.700 -0.064 0.000 0.780 192 H N 0.273 119.364 119.070 0.034 0.000 2.457 192 H HA 0.003 4.558 4.556 -0.001 0.000 0.294 192 H C 1.294 176.637 175.328 0.025 0.000 1.064 192 H CA 0.849 56.913 56.048 0.027 0.000 1.330 192 H CB 0.593 30.369 29.762 0.023 0.000 1.395 192 H HN 0.278 nan 8.280 nan 0.000 0.541 193 E N 1.200 121.492 120.200 0.154 0.000 2.046 193 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 193 E C 2.094 178.736 176.600 0.069 0.000 0.982 193 E CA 0.515 56.969 56.400 0.089 0.000 0.800 193 E CB -0.036 29.714 29.700 0.083 0.000 0.756 193 E HN 0.394 nan 8.360 nan 0.000 0.449 194 K N 0.855 121.304 120.400 0.082 0.000 2.063 194 K HA -0.111 4.209 4.320 -0.001 0.000 0.208 194 K C 2.347 178.982 176.600 0.058 0.000 1.048 194 K CA 0.754 57.084 56.287 0.072 0.000 0.928 194 K CB -0.129 32.430 32.500 0.100 0.000 0.713 194 K HN 0.023 nan 8.250 nan 0.000 0.442 195 L N 0.574 121.829 121.223 0.053 0.000 2.017 195 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 195 L C 2.822 179.698 176.870 0.009 0.000 1.073 195 L CA 1.353 56.203 54.840 0.017 0.000 0.745 195 L CB -0.311 41.729 42.059 -0.031 0.000 0.894 195 L HN 0.242 nan 8.230 nan 0.000 0.432 196 R N 0.222 120.729 120.500 0.011 0.000 2.081 196 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 196 R C 1.226 177.541 176.300 0.026 0.000 1.131 196 R CA 0.772 56.877 56.100 0.008 0.000 0.960 196 R CB -0.227 30.076 30.300 0.006 0.000 0.856 196 R HN 0.206 nan 8.270 nan 0.000 0.436 200 N N 0.669 119.402 118.700 0.054 0.000 2.314 200 N HA 0.084 4.823 4.740 -0.001 0.000 0.200 200 N C 0.775 176.377 175.510 0.155 0.000 1.135 200 N CA 1.218 54.309 53.050 0.068 0.000 0.835 200 N CB 1.494 40.011 38.487 0.051 0.000 0.989 200 N HN 0.462 nan 8.380 nan 0.000 0.478 201 G N -0.192 108.701 108.800 0.155 0.000 2.175 201 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 201 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 201 G C 0.512 175.523 174.900 0.186 0.000 0.982 201 G CA 0.100 45.325 45.100 0.209 0.000 0.641 201 G HN 0.563 nan 8.290 nan 0.000 0.527 202 G N -0.447 108.455 108.800 0.169 0.000 2.532 202 G HA2 0.828 4.788 3.960 -0.001 0.000 0.291 202 G HA3 0.828 4.788 3.960 -0.001 0.000 0.291 202 G C 0.189 175.089 174.900 -0.000 0.000 1.349 202 G CA 0.724 45.843 45.100 0.032 0.000 1.038 202 G HN 1.742 nan 8.290 nan 0.000 0.518 203 S N -2.489 113.188 115.700 -0.037 0.000 2.579 203 S HA 0.604 5.074 4.470 -0.001 0.000 0.272 203 S C -1.375 173.198 174.600 -0.045 0.000 1.141 203 S CA -0.728 57.455 58.200 -0.029 0.000 0.843 203 S CB 1.944 65.117 63.200 -0.045 0.000 1.122 203 S HN 0.681 nan 8.310 nan 0.000 0.468 204 V N 2.334 122.234 119.914 -0.023 0.000 2.334 204 V HA 0.500 4.619 4.120 -0.001 0.000 0.281 204 V C -0.689 175.340 176.094 -0.107 0.000 1.016 204 V CA -0.453 61.794 62.300 -0.089 0.000 0.832 204 V CB 1.133 32.914 31.823 -0.070 0.000 0.999 204 V HN 0.854 nan 8.190 nan 0.000 0.439 205 E N 3.979 124.090 120.200 -0.149 0.000 2.156 205 E HA 0.379 4.728 4.350 -0.001 0.000 0.279 205 E C -1.318 175.227 176.600 -0.091 0.000 0.965 205 E CA -0.418 55.949 56.400 -0.055 0.000 0.789 205 E CB 1.788 31.442 29.700 -0.076 0.000 1.098 205 E HN 0.589 nan 8.360 nan 0.000 0.397 206 Y N 2.710 123.063 120.300 0.089 0.000 2.593 206 Y HA 0.264 4.813 4.550 -0.001 0.000 0.331 206 Y C 0.460 176.441 175.900 0.135 0.000 0.986 206 Y CA -0.512 57.652 58.100 0.108 0.000 1.262 206 Y CB 0.565 39.067 38.460 0.070 0.000 1.098 206 Y HN 0.222 nan 8.280 nan 0.000 0.506 207 L N 2.531 123.928 121.223 0.289 0.000 2.418 207 L HA 0.220 4.559 4.340 -0.001 0.000 0.265 207 L C 0.530 177.587 176.870 0.312 0.000 1.143 207 L CA -0.898 54.098 54.840 0.260 0.000 0.809 207 L CB 0.392 42.575 42.059 0.207 0.000 1.124 207 L HN 0.586 nan 8.230 nan 0.000 0.456 208 H N 3.807 122.986 119.070 0.181 0.000 3.167 208 H HA -0.100 4.456 4.556 -0.001 0.000 0.306 208 H C 0.620 176.095 175.328 0.246 0.000 0.965 208 H CA 1.008 57.155 56.048 0.165 0.000 1.408 208 H CB 0.190 30.021 29.762 0.115 0.000 1.406 208 H HN 0.616 nan 8.280 nan 0.000 0.576 209 N N 2.577 121.087 118.700 -0.316 0.000 2.936 209 N HA -0.245 4.494 4.740 -0.001 0.000 0.236 209 N C -0.740 174.516 175.510 -0.423 0.000 0.930 209 N CA 1.626 54.448 53.050 -0.380 0.000 0.966 209 N CB -1.398 36.834 38.487 -0.424 0.000 1.090 209 N HN 0.798 nan 8.380 nan 0.000 0.592 210 H N -1.155 117.918 119.070 0.006 0.000 2.790 210 H HA 0.367 4.923 4.556 -0.001 0.000 0.232 210 H C 0.762 176.140 175.328 0.083 0.000 1.313 210 H CA -0.507 55.570 56.048 0.048 0.000 1.011 210 H CB 0.101 29.918 29.762 0.092 0.000 2.105 210 H HN 0.043 nan 8.280 nan 0.000 0.580 211 N N 0.252 119.043 118.700 0.152 0.000 2.289 211 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 211 N C 0.953 176.594 175.510 0.220 0.000 1.016 211 N CA 0.985 54.164 53.050 0.216 0.000 0.872 211 N CB 0.010 38.571 38.487 0.123 0.000 0.973 211 N HN 0.538 nan 8.380 nan 0.000 0.433 212 N N -0.242 118.526 118.700 0.112 0.000 2.467 212 N HA 0.045 4.784 4.740 -0.001 0.000 0.184 212 N C -0.399 175.134 175.510 0.039 0.000 1.106 212 N CA 0.477 53.574 53.050 0.079 0.000 0.892 212 N CB 0.288 38.797 38.487 0.035 0.000 0.969 212 N HN 0.118 nan 8.380 nan 0.000 0.454 213 K N 1.179 121.584 120.400 0.007 0.000 2.842 213 K HA 0.237 4.557 4.320 -0.001 0.000 0.176 213 K C -2.666 173.741 176.600 -0.323 0.000 1.080 213 K CA -1.456 54.753 56.287 -0.130 0.000 0.954 213 K CB 1.607 34.037 32.500 -0.116 0.000 1.203 213 K HN 0.011 nan 8.250 nan 0.000 0.611 214 P HA 0.054 nan 4.420 nan 0.000 0.271 214 P C -0.651 176.326 177.300 -0.538 0.000 1.233 214 P CA -0.023 62.776 63.100 -0.502 0.000 0.789 214 P CB 0.586 31.721 31.700 -0.942 0.000 0.951 215 F N -0.024 119.760 119.950 -0.275 0.000 2.508 215 F HA 0.464 4.990 4.527 -0.001 0.000 0.325 215 F C 0.842 176.512 175.800 -0.216 0.000 1.090 215 F CA -1.047 56.826 58.000 -0.211 0.000 0.945 215 F CB 1.497 40.367 39.000 -0.217 0.000 1.156 215 F HN 0.157 nan 8.300 nan 0.000 0.463 216 I N 3.916 124.497 120.570 0.019 0.000 2.395 216 I HA 0.452 4.622 4.170 -0.001 0.000 0.289 216 I C -0.595 175.504 176.117 -0.029 0.000 1.023 216 I CA -0.327 60.960 61.300 -0.022 0.000 1.350 216 I CB 0.570 38.559 38.000 -0.018 0.000 1.409 216 I HN 0.698 nan 8.210 nan 0.000 0.507 217 R N 5.476 125.924 120.500 -0.087 0.000 2.621 217 R HA 0.542 4.881 4.340 -0.001 0.000 0.292 217 R C -0.363 175.862 176.300 -0.126 0.000 0.969 217 R CA -0.637 55.361 56.100 -0.169 0.000 0.887 217 R CB 1.735 31.785 30.300 -0.416 0.000 1.180 217 R HN 0.838 nan 8.270 nan 0.000 0.450 218 G N 0.674 109.428 108.800 -0.077 0.000 2.544 218 G HA2 0.167 4.127 3.960 -0.001 0.000 0.242 218 G HA3 0.167 4.127 3.960 -0.001 0.000 0.242 218 G C 0.856 175.376 174.900 -0.634 0.000 1.247 218 G CA -0.145 44.687 45.100 -0.447 0.000 0.840 218 G HN 0.792 nan 8.290 nan 0.000 0.578 219 G N 0.040 108.024 108.800 -1.360 0.000 2.509 219 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.218 219 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.218 219 G C 0.992 175.739 174.900 -0.255 0.000 1.124 219 G CA 1.172 45.933 45.100 -0.564 0.000 0.776 219 G HN 0.691 nan 8.290 nan 0.000 0.547 220 D N -0.677 119.569 120.400 -0.257 0.000 2.368 220 D HA 0.062 4.701 4.640 -0.001 0.000 0.218 220 D C 1.492 177.912 176.300 0.200 0.000 1.112 220 D CA -0.836 53.218 54.000 0.089 0.000 0.834 220 D CB -0.463 40.464 40.800 0.211 0.000 0.953 220 D HN 0.239 nan 8.370 nan 0.000 0.505 221 F N 2.890 122.822 119.950 -0.031 0.000 2.046 221 F HA -0.282 4.245 4.527 -0.001 0.000 0.297 221 F C 2.482 178.282 175.800 0.000 0.000 1.123 221 F CA 2.646 60.633 58.000 -0.022 0.000 1.199 221 F CB -0.273 38.676 39.000 -0.085 0.000 0.972 221 F HN 0.062 nan 8.300 nan 0.000 0.474 222 S N 0.185 116.053 115.700 0.280 0.000 2.383 222 S HA -0.294 4.175 4.470 -0.001 0.000 0.229 222 S C 1.998 176.631 174.600 0.054 0.000 1.030 222 S CA 1.203 59.494 58.200 0.151 0.000 1.002 222 S CB -1.664 61.636 63.200 0.167 0.000 0.829 222 S HN 0.530 nan 8.310 nan 0.000 0.467 223 F N 3.264 123.201 119.950 -0.023 0.000 2.075 223 F HA 0.015 4.541 4.527 -0.001 0.000 0.297 223 F C 2.485 178.245 175.800 -0.068 0.000 1.113 223 F CA 1.466 59.448 58.000 -0.030 0.000 1.218 223 F CB -0.423 38.575 39.000 -0.004 0.000 0.984 223 F HN 0.032 nan 8.300 nan 0.000 0.472 224 R N 0.331 120.642 120.500 -0.315 0.000 2.096 224 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 224 R C 2.318 178.372 176.300 -0.411 0.000 1.127 224 R CA 1.654 57.492 56.100 -0.437 0.000 0.968 224 R CB -0.487 29.719 30.300 -0.156 0.000 0.861 224 R HN 0.330 nan 8.270 nan 0.000 0.440 225 K N 1.102 121.255 120.400 -0.411 0.000 2.026 225 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 225 K C 2.216 178.660 176.600 -0.260 0.000 1.048 225 K CA 1.897 57.960 56.287 -0.374 0.000 0.929 225 K CB -0.087 32.163 32.500 -0.416 0.000 0.713 225 K HN 0.155 nan 8.250 nan 0.000 0.439 226 S N 0.297 115.858 115.700 -0.231 0.000 2.419 226 S HA -0.134 4.335 4.470 -0.001 0.000 0.233 226 S C 1.786 176.258 174.600 -0.214 0.000 1.016 226 S CA 0.834 58.929 58.200 -0.176 0.000 0.974 226 S CB -0.311 62.816 63.200 -0.121 0.000 0.786 226 S HN 0.330 nan 8.310 nan 0.000 0.492 227 R N 0.723 121.027 120.500 -0.327 0.000 2.328 227 R HA 0.184 4.524 4.340 -0.001 0.000 0.200 227 R C 1.643 177.819 176.300 -0.206 0.000 0.983 227 R CA 0.446 56.366 56.100 -0.301 0.000 1.062 227 R CB -0.549 29.483 30.300 -0.446 0.000 0.956 227 R HN 0.674 nan 8.270 nan 0.000 0.479 228 G N 0.788 109.475 108.800 -0.188 0.000 2.184 228 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.264 228 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.264 228 G C 0.054 174.864 174.900 -0.150 0.000 0.975 228 G CA 0.336 45.349 45.100 -0.144 0.000 0.642 228 G HN 0.426 nan 8.290 nan 0.000 0.536 229 E N -0.313 119.775 120.200 -0.187 0.000 2.605 229 E HA 0.449 4.798 4.350 -0.001 0.000 0.255 229 E C 0.436 176.922 176.600 -0.190 0.000 1.369 229 E CA -0.100 56.202 56.400 -0.163 0.000 1.017 229 E CB 0.254 29.856 29.700 -0.164 0.000 1.086 229 E HN 0.396 nan 8.360 nan 0.000 0.605 230 Q N 1.450 121.150 119.800 -0.167 0.000 2.965 230 Q HA 0.248 4.587 4.340 -0.001 0.000 0.288 230 Q C -2.173 173.657 176.000 -0.284 0.000 0.974 230 Q CA -1.376 54.299 55.803 -0.214 0.000 0.849 230 Q CB 1.166 29.821 28.738 -0.138 0.000 1.280 230 Q HN 0.374 nan 8.270 nan 0.000 0.441 234 L N 0.509 121.790 121.223 0.097 0.000 2.301 234 L HA 0.462 4.801 4.340 -0.001 0.000 0.264 234 L C 0.390 177.231 176.870 -0.048 0.000 1.016 234 L CA -0.684 54.133 54.840 -0.038 0.000 0.821 234 L CB 2.060 43.887 42.059 -0.387 0.000 1.346 234 L HN 0.770 nan 8.230 nan 0.000 0.429 235 Q N 0.298 120.027 119.800 -0.118 0.000 2.247 235 Q HA 0.160 4.499 4.340 -0.001 0.000 0.204 235 Q C -1.382 174.638 176.000 0.033 0.000 0.872 235 Q CA -0.001 55.695 55.803 -0.178 0.000 0.951 235 Q CB 0.544 29.122 28.738 -0.266 0.000 1.099 235 Q HN 0.515 nan 8.270 nan 0.000 0.501 236 Y N -3.671 116.627 120.300 -0.003 0.000 2.512 236 Y HA 0.483 5.033 4.550 -0.001 0.000 0.348 236 Y C 0.695 176.625 175.900 0.051 0.000 0.990 236 Y CA -1.130 56.991 58.100 0.035 0.000 1.033 236 Y CB 0.930 39.435 38.460 0.076 0.000 1.259 236 Y HN -0.101 nan 8.280 nan 0.000 0.461 237 S N 0.767 116.574 115.700 0.179 0.000 2.556 237 S HA 0.438 4.907 4.470 -0.001 0.000 0.216 237 S C 0.109 174.733 174.600 0.039 0.000 0.970 237 S CA -0.436 57.804 58.200 0.068 0.000 0.912 237 S CB -0.217 63.017 63.200 0.057 0.000 0.790 237 S HN 0.711 nan 8.310 nan 0.000 0.504 238 R N 0.286 120.857 120.500 0.118 0.000 2.651 238 R HA 0.823 5.162 4.340 -0.001 0.000 0.278 238 R C -1.197 175.215 176.300 0.187 0.000 1.010 238 R CA -0.268 55.825 56.100 -0.012 0.000 0.896 238 R CB 2.289 32.360 30.300 -0.382 0.000 1.211 238 R HN 0.278 nan 8.270 nan 0.000 0.456 239 A N 1.815 124.696 122.820 0.102 0.000 2.515 239 A HA 0.568 4.887 4.320 -0.001 0.000 0.292 239 A C -1.940 175.716 177.584 0.120 0.000 1.065 239 A CA -0.779 51.390 52.037 0.220 0.000 0.641 239 A CB 0.697 19.996 19.000 0.499 0.000 1.306 239 A HN 0.418 nan 8.150 nan 0.000 0.441 240 F N 1.167 121.261 119.950 0.240 0.000 2.384 240 F HA 0.569 5.095 4.527 -0.001 0.000 0.338 240 F C 1.446 177.330 175.800 0.141 0.000 1.103 240 F CA 1.359 59.456 58.000 0.161 0.000 1.157 240 F CB 1.319 40.391 39.000 0.119 0.000 1.167 240 F HN 1.730 nan 8.300 nan 0.000 0.529 241 G N 1.656 110.653 108.800 0.329 0.000 2.509 241 G HA2 0.147 4.106 3.960 -0.001 0.000 0.259 241 G HA3 0.147 4.106 3.960 -0.001 0.000 0.259 241 G C 0.673 175.674 174.900 0.168 0.000 1.169 241 G CA 0.016 45.250 45.100 0.223 0.000 0.953 241 G HN 1.908 nan 8.290 nan 0.000 0.563 242 G N -0.182 108.712 108.800 0.157 0.000 2.338 242 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.296 242 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.296 242 G C 1.020 175.947 174.900 0.044 0.000 1.040 242 G CA 1.580 46.753 45.100 0.121 0.000 1.004 242 G HN 1.548 nan 8.290 nan 0.000 0.509 243 K N -0.427 119.968 120.400 -0.007 0.000 2.049 243 K HA -0.230 4.089 4.320 -0.001 0.000 0.219 243 K C 1.529 178.071 176.600 -0.096 0.000 1.056 243 K CA 2.124 58.379 56.287 -0.054 0.000 0.946 243 K CB -0.136 32.313 32.500 -0.086 0.000 0.723 243 K HN 0.324 nan 8.250 nan 0.000 0.453 244 D N -0.096 120.166 120.400 -0.230 0.000 2.338 244 D HA 0.010 4.649 4.640 -0.001 0.000 0.239 244 D C 0.918 177.288 176.300 0.117 0.000 1.095 244 D CA 0.584 54.477 54.000 -0.179 0.000 0.888 244 D CB 0.261 40.738 40.800 -0.539 0.000 0.899 244 D HN 0.305 nan 8.370 nan 0.000 0.525 245 L N -1.131 120.174 121.223 0.135 0.000 2.948 245 L HA 0.147 4.486 4.340 -0.001 0.000 0.259 245 L C 1.019 177.977 176.870 0.147 0.000 1.136 245 L CA -0.306 54.695 54.840 0.269 0.000 0.959 245 L CB 0.500 42.700 42.059 0.236 0.000 1.370 245 L HN -0.265 nan 8.230 nan 0.000 0.552 249 G N 0.164 109.025 108.800 0.102 0.000 2.253 249 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.209 249 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.209 249 G C -0.277 174.644 174.900 0.035 0.000 0.997 249 G CA -0.274 44.863 45.100 0.063 0.000 0.640 249 G HN 0.176 nan 8.290 nan 0.000 0.496 250 L N 2.899 124.150 121.223 0.048 0.000 2.433 250 L HA 0.705 5.044 4.340 -0.001 0.000 0.275 250 L C 0.701 177.567 176.870 -0.006 0.000 1.128 250 L CA 0.487 55.340 54.840 0.022 0.000 0.875 250 L CB 1.059 43.145 42.059 0.044 0.000 1.171 250 L HN 0.270 nan 8.230 nan 0.000 0.463 251 S N 2.990 118.662 115.700 -0.047 0.000 2.654 251 S HA 0.428 4.898 4.470 -0.001 0.000 0.283 251 S C 0.716 175.251 174.600 -0.109 0.000 1.180 251 S CA -0.393 57.758 58.200 -0.081 0.000 1.021 251 S CB 0.818 63.943 63.200 -0.124 0.000 1.018 251 S HN 0.825 nan 8.310 nan 0.000 0.532 252 N N 1.653 120.291 118.700 -0.102 0.000 2.187 252 N HA 0.107 4.846 4.740 -0.001 0.000 0.212 252 N C -0.298 175.111 175.510 -0.169 0.000 1.152 252 N CA -0.292 52.683 53.050 -0.126 0.000 0.872 252 N CB -0.041 38.427 38.487 -0.031 0.000 1.025 252 N HN 0.474 nan 8.380 nan 0.000 0.514 253 Q N 3.095 122.782 119.800 -0.188 0.000 2.307 253 Q HA 0.299 4.638 4.340 -0.001 0.000 0.261 253 Q C -2.441 173.357 176.000 -0.337 0.000 1.051 253 Q CA -1.868 53.815 55.803 -0.200 0.000 0.911 253 Q CB 0.903 29.551 28.738 -0.150 0.000 1.227 253 Q HN 0.256 nan 8.270 nan 0.000 0.418 254 P HA 0.216 nan 4.420 nan 0.000 0.278 254 P C -0.900 176.215 177.300 -0.308 0.000 1.258 254 P CA -0.410 62.352 63.100 -0.562 0.000 0.811 254 P CB 1.047 32.087 31.700 -1.100 0.000 1.063 255 D N -0.085 120.169 120.400 -0.244 0.000 2.175 255 D HA 0.390 5.029 4.640 -0.001 0.000 0.248 255 D C -0.522 175.771 176.300 -0.011 0.000 1.047 255 D CA -0.155 53.818 54.000 -0.045 0.000 0.883 255 D CB 1.529 42.385 40.800 0.093 0.000 1.180 255 D HN 0.005 nan 8.370 nan 0.000 0.438 256 V N 2.630 122.558 119.914 0.023 0.000 2.638 256 V HA 0.470 4.589 4.120 -0.001 0.000 0.306 256 V C -0.135 175.997 176.094 0.064 0.000 1.052 256 V CA -0.825 61.507 62.300 0.054 0.000 0.885 256 V CB 2.411 34.265 31.823 0.052 0.000 0.999 256 V HN 0.417 nan 8.190 nan 0.000 0.424 257 R N 3.275 123.823 120.500 0.079 0.000 2.575 257 R HA 0.776 5.115 4.340 -0.001 0.000 0.293 257 R C -2.028 174.319 176.300 0.079 0.000 0.983 257 R CA -0.427 55.713 56.100 0.067 0.000 0.887 257 R CB 2.220 32.556 30.300 0.058 0.000 1.184 257 R HN 0.516 nan 8.270 nan 0.000 0.445 258 V N 5.048 125.005 119.914 0.071 0.000 2.370 258 V HA 0.424 4.543 4.120 -0.001 0.000 0.283 258 V C -0.330 175.831 176.094 0.111 0.000 1.023 258 V CA -0.697 61.657 62.300 0.090 0.000 0.857 258 V CB 1.391 33.240 31.823 0.043 0.000 0.985 258 V HN 0.564 nan 8.190 nan 0.000 0.443 259 V N 6.558 126.548 119.914 0.127 0.000 2.715 259 V HA 0.603 4.723 4.120 -0.001 0.000 0.310 259 V C -0.102 176.030 176.094 0.063 0.000 1.054 259 V CA -0.827 61.522 62.300 0.081 0.000 0.928 259 V CB 2.049 33.891 31.823 0.032 0.000 1.007 259 V HN 0.911 nan 8.190 nan 0.000 0.437 260 R N 4.751 125.233 120.500 -0.031 0.000 2.202 260 R HA 0.456 4.795 4.340 -0.001 0.000 0.334 260 R C -0.863 175.124 176.300 -0.522 0.000 1.036 260 R CA -0.593 55.358 56.100 -0.250 0.000 0.878 260 R CB 1.440 31.632 30.300 -0.181 0.000 1.067 260 R HN 0.613 nan 8.270 nan 0.000 0.457 261 V N 3.941 123.460 119.914 -0.659 0.000 2.450 261 V HA -0.012 4.107 4.120 -0.001 0.000 0.281 261 V C 1.149 176.891 176.094 -0.587 0.000 1.019 261 V CA 0.092 61.830 62.300 -0.937 0.000 1.062 261 V CB 0.377 31.719 31.823 -0.802 0.000 0.979 261 V HN 0.851 nan 8.190 nan 0.000 0.477 262 T N 3.317 117.614 114.554 -0.427 0.000 2.912 262 T HA 0.426 4.776 4.350 -0.001 0.000 0.280 262 T C -1.824 172.878 174.700 0.003 0.000 0.989 262 T CA -2.139 59.922 62.100 -0.065 0.000 0.995 262 T CB 1.739 70.680 68.868 0.121 0.000 1.077 262 T HN 0.369 nan 8.240 nan 0.000 0.531 263 P HA 0.006 nan 4.420 nan 0.000 0.225 263 P C 1.073 178.407 177.300 0.057 0.000 1.148 263 P CA 0.726 63.842 63.100 0.027 0.000 0.779 263 P CB 0.046 31.754 31.700 0.014 0.000 0.780 264 Q N -2.412 117.426 119.800 0.063 0.000 2.398 264 Q HA 0.006 4.345 4.340 -0.001 0.000 0.204 264 Q C 0.221 176.231 176.000 0.017 0.000 0.932 264 Q CA 0.461 56.282 55.803 0.029 0.000 0.916 264 Q CB -0.916 27.812 28.738 -0.017 0.000 1.024 264 Q HN 0.417 nan 8.270 nan 0.000 0.504 265 H N 0.629 119.671 119.070 -0.046 0.000 3.091 265 H HA 0.082 4.637 4.556 -0.001 0.000 0.289 265 H C 0.866 176.303 175.328 0.182 0.000 0.995 265 H CA 0.399 56.428 56.048 -0.033 0.000 1.461 265 H CB 0.598 30.149 29.762 -0.352 0.000 1.510 265 H HN -0.017 nan 8.280 nan 0.000 0.546 266 R N 2.565 123.229 120.500 0.273 0.000 2.121 266 R HA 0.221 4.561 4.340 -0.001 0.000 0.206 266 R C 0.208 176.725 176.300 0.362 0.000 1.094 266 R CA 0.385 56.680 56.100 0.325 0.000 1.055 266 R CB 0.435 30.857 30.300 0.203 0.000 0.964 266 R HN 0.426 nan 8.270 nan 0.000 0.473 270 L N 5.902 127.132 121.223 0.011 0.000 2.295 270 L HA 0.960 5.299 4.340 -0.001 0.000 0.285 270 L C 0.231 177.137 176.870 0.061 0.000 1.035 270 L CA 0.030 54.909 54.840 0.066 0.000 0.806 270 L CB 1.630 43.666 42.059 -0.039 0.000 1.214 270 L HN 0.728 nan 8.230 nan 0.000 0.426 271 A N 0.825 123.750 122.820 0.174 0.000 2.599 271 A HA 0.806 5.126 4.320 -0.001 0.000 0.290 271 A C -0.401 177.205 177.584 0.037 0.000 1.101 271 A CA -0.345 51.666 52.037 -0.043 0.000 0.674 271 A CB 1.141 19.866 19.000 -0.459 0.000 1.277 271 A HN 0.615 nan 8.150 nan 0.000 0.419 272 T N -1.462 113.043 114.554 -0.082 0.000 2.824 272 T HA 0.439 4.788 4.350 -0.001 0.000 0.277 272 T C 0.622 175.309 174.700 -0.022 0.000 0.975 272 T CA 0.370 62.471 62.100 0.003 0.000 0.966 272 T CB 0.753 69.629 68.868 0.013 0.000 1.054 272 T HN 0.734 nan 8.240 nan 0.000 0.533 273 D N -0.343 120.097 120.400 0.068 0.000 2.351 273 D HA -0.001 4.638 4.640 -0.001 0.000 0.216 273 D C 1.983 178.296 176.300 0.021 0.000 0.968 273 D CA 0.941 54.999 54.000 0.096 0.000 0.899 273 D CB -1.002 39.841 40.800 0.073 0.000 0.907 273 D HN 0.737 nan 8.370 nan 0.000 0.514 274 G N 0.305 109.090 108.800 -0.025 0.000 2.448 274 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.219 274 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.219 274 G C 1.392 176.235 174.900 -0.095 0.000 1.127 274 G CA 0.964 46.044 45.100 -0.034 0.000 0.766 274 G HN 0.380 nan 8.290 nan 0.000 0.552 275 L N -1.656 119.425 121.223 -0.238 0.000 2.262 275 L HA 0.378 4.717 4.340 -0.001 0.000 0.197 275 L C 2.388 179.108 176.870 -0.250 0.000 1.073 275 L CA 0.719 55.333 54.840 -0.376 0.000 0.800 275 L CB -0.683 40.919 42.059 -0.762 0.000 0.987 275 L HN 0.338 nan 8.230 nan 0.000 0.470 276 W N 0.309 121.619 121.300 0.018 0.000 2.392 276 W HA -0.130 4.529 4.660 -0.002 0.000 0.279 276 W C 1.746 178.273 176.519 0.014 0.000 1.225 276 W CA 0.321 57.681 57.345 0.024 0.000 1.233 276 W CB -0.216 29.200 29.460 -0.074 0.000 1.122 276 W HN 0.184 nan 8.180 nan 0.000 0.561 277 D N -0.022 120.489 120.400 0.185 0.000 2.350 277 D HA -0.031 4.608 4.640 -0.001 0.000 0.216 277 D C 0.846 177.207 176.300 0.101 0.000 0.968 277 D CA 0.821 54.892 54.000 0.118 0.000 0.894 277 D CB -0.040 40.805 40.800 0.074 0.000 0.909 277 D HN -0.059 nan 8.370 nan 0.000 0.520 281 A N 1.309 123.947 122.820 -0.303 0.000 1.883 281 A HA 0.256 4.575 4.320 -0.001 0.000 0.217 281 A C 2.392 179.863 177.584 -0.188 0.000 1.186 281 A CA 2.606 54.306 52.037 -0.562 0.000 0.624 281 A CB -1.724 16.532 19.000 -1.241 0.000 0.822 281 A HN 1.849 nan 8.150 nan 0.000 0.444 282 A N -0.898 121.823 122.820 -0.166 0.000 1.902 282 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 282 A C 2.135 179.707 177.584 -0.020 0.000 1.181 282 A CA 1.722 53.707 52.037 -0.086 0.000 0.623 282 A CB -0.604 18.348 19.000 -0.080 0.000 0.818 282 A HN 0.670 nan 8.150 nan 0.000 0.443 283 Q N -0.690 119.118 119.800 0.013 0.000 2.084 283 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 283 Q C 2.468 178.497 176.000 0.049 0.000 0.978 283 Q CA 1.391 57.215 55.803 0.035 0.000 0.844 283 Q CB -0.394 28.376 28.738 0.053 0.000 0.898 283 Q HN 0.694 nan 8.270 nan 0.000 0.426 284 A N 0.366 123.249 122.820 0.105 0.000 1.858 284 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 284 A C 2.348 179.967 177.584 0.058 0.000 1.190 284 A CA 1.450 53.548 52.037 0.102 0.000 0.617 284 A CB -0.864 18.308 19.000 0.287 0.000 0.827 284 A HN 0.215 nan 8.150 nan 0.000 0.443 285 V N 0.206 120.149 119.914 0.047 0.000 2.332 285 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 285 V C 2.571 178.688 176.094 0.037 0.000 1.055 285 V CA 2.473 64.786 62.300 0.021 0.000 1.038 285 V CB -0.735 31.080 31.823 -0.014 0.000 0.651 285 V HN 0.801 nan 8.190 nan 0.000 0.450 286 E N 0.032 120.246 120.200 0.023 0.000 2.051 286 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 286 E C 2.218 178.835 176.600 0.028 0.000 0.991 286 E CA 1.746 58.160 56.400 0.022 0.000 0.799 286 E CB -0.189 29.516 29.700 0.008 0.000 0.748 286 E HN 0.607 nan 8.360 nan 0.000 0.449 287 I N 1.494 122.076 120.570 0.020 0.000 2.286 287 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 287 I C 1.615 177.752 176.117 0.032 0.000 1.115 287 I CA 0.477 61.783 61.300 0.010 0.000 1.392 287 I CB -0.429 37.566 38.000 -0.009 0.000 1.065 287 I HN 0.145 nan 8.210 nan 0.000 0.418 291 A N 1.638 124.451 122.820 -0.012 0.000 1.902 291 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 291 A C 1.929 179.474 177.584 -0.064 0.000 1.181 291 A CA 1.608 53.626 52.037 -0.031 0.000 0.623 291 A CB -0.537 18.453 19.000 -0.017 0.000 0.818 291 A HN 0.353 nan 8.150 nan 0.000 0.443 292 R N -0.807 119.635 120.500 -0.096 0.000 2.073 292 R HA -0.213 4.126 4.340 -0.001 0.000 0.234 292 R C 2.379 178.570 176.300 -0.182 0.000 1.134 292 R CA 1.953 57.915 56.100 -0.229 0.000 0.952 292 R CB -0.261 29.700 30.300 -0.565 0.000 0.850 292 R HN 0.550 nan 8.270 nan 0.000 0.433 293 Q N 0.960 120.679 119.800 -0.136 0.000 2.291 293 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 293 Q C 0.646 176.600 176.000 -0.077 0.000 0.976 293 Q CA 1.736 57.479 55.803 -0.099 0.000 0.875 293 Q CB 0.137 28.835 28.738 -0.067 0.000 0.927 293 Q HN 0.431 nan 8.270 nan 0.000 0.450 294 E N -1.770 118.387 120.200 -0.071 0.000 2.476 294 E HA 0.234 4.584 4.350 -0.001 0.000 0.196 294 E C 0.388 176.952 176.600 -0.060 0.000 1.029 294 E CA 0.293 56.659 56.400 -0.057 0.000 0.896 294 E CB 0.351 30.023 29.700 -0.046 0.000 1.012 294 E HN 0.476 nan 8.360 nan 0.000 0.475 295 G N 2.147 110.902 108.800 -0.075 0.000 2.160 295 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.251 295 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.251 295 G C 0.112 174.976 174.900 -0.060 0.000 1.008 295 G CA 0.253 45.311 45.100 -0.070 0.000 0.724 295 G HN 0.147 nan 8.290 nan 0.000 0.514 296 R N -0.524 119.940 120.500 -0.061 0.000 2.674 296 R HA 0.400 4.739 4.340 -0.001 0.000 0.266 296 R C 0.158 176.427 176.300 -0.051 0.000 1.016 296 R CA -0.952 55.114 56.100 -0.056 0.000 1.062 296 R CB 0.428 30.693 30.300 -0.060 0.000 1.142 296 R HN 0.124 nan 8.270 nan 0.000 0.517 297 N N 2.330 120.996 118.700 -0.056 0.000 2.406 297 N HA 0.021 4.760 4.740 -0.001 0.000 0.265 297 N C -1.950 173.531 175.510 -0.048 0.000 1.203 297 N CA -1.520 51.504 53.050 -0.043 0.000 0.945 297 N CB 0.987 39.435 38.487 -0.064 0.000 1.165 297 N HN 0.263 nan 8.380 nan 0.000 0.485 298 P HA -0.125 nan 4.420 nan 0.000 0.215 298 P C 0.855 178.153 177.300 -0.003 0.000 1.157 298 P CA 1.532 64.670 63.100 0.064 0.000 0.874 298 P CB 0.197 32.058 31.700 0.268 0.000 0.790 299 A N -0.432 122.387 122.820 -0.002 0.000 1.902 299 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 299 A C 2.404 179.920 177.584 -0.113 0.000 1.181 299 A CA 1.762 53.782 52.037 -0.028 0.000 0.623 299 A CB -1.475 17.543 19.000 0.029 0.000 0.818 299 A HN 0.191 nan 8.150 nan 0.000 0.443 300 Q N -0.652 118.982 119.800 -0.277 0.000 2.119 300 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 300 Q C 2.173 177.871 176.000 -0.503 0.000 0.972 300 Q CA 1.366 56.668 55.803 -0.836 0.000 0.847 300 Q CB -0.324 27.843 28.738 -0.952 0.000 0.903 300 Q HN 0.622 nan 8.270 nan 0.000 0.433 301 A N 0.734 123.391 122.820 -0.272 0.000 1.877 301 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 301 A C 2.026 179.524 177.584 -0.144 0.000 1.186 301 A CA 1.181 53.112 52.037 -0.176 0.000 0.620 301 A CB -0.758 18.180 19.000 -0.103 0.000 0.822 301 A HN 0.448 nan 8.150 nan 0.000 0.443 302 L N -0.561 120.585 121.223 -0.129 0.000 2.012 302 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 302 L C 2.590 179.388 176.870 -0.120 0.000 1.073 302 L CA 1.386 56.153 54.840 -0.120 0.000 0.748 302 L CB -0.554 41.422 42.059 -0.139 0.000 0.891 302 L HN 0.276 nan 8.230 nan 0.000 0.431 303 V N -0.764 119.083 119.914 -0.111 0.000 2.270 303 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 303 V C 1.422 177.485 176.094 -0.050 0.000 1.043 303 V CA 1.209 63.486 62.300 -0.038 0.000 1.014 303 V CB -0.457 31.453 31.823 0.145 0.000 0.645 303 V HN 0.412 nan 8.190 nan 0.000 0.447 307 L N 1.676 122.894 121.223 -0.009 0.000 2.083 307 L HA 0.052 4.392 4.340 -0.001 0.000 0.209 307 L C 2.971 179.843 176.870 0.003 0.000 1.083 307 L CA 1.728 56.571 54.840 0.006 0.000 0.752 307 L CB -0.516 41.555 42.059 0.021 0.000 0.899 307 L HN 0.401 nan 8.230 nan 0.000 0.433 308 A N -0.154 122.663 122.820 -0.005 0.000 1.930 308 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 308 A C 2.176 179.759 177.584 -0.002 0.000 1.175 308 A CA 1.696 53.730 52.037 -0.004 0.000 0.627 308 A CB -0.354 18.639 19.000 -0.012 0.000 0.815 308 A HN 0.371 nan 8.150 nan 0.000 0.443 309 E N 0.038 120.236 120.200 -0.003 0.000 2.077 309 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 309 E C 2.116 178.720 176.600 0.006 0.000 0.989 309 E CA 1.572 57.973 56.400 0.001 0.000 0.800 309 E CB -0.284 29.416 29.700 0.001 0.000 0.746 309 E HN 0.537 nan 8.360 nan 0.000 0.452 310 Q N 0.027 119.832 119.800 0.008 0.000 2.170 310 Q HA -0.171 4.168 4.340 -0.001 0.000 0.203 310 Q C 2.034 178.041 176.000 0.012 0.000 0.976 310 Q CA 1.330 57.140 55.803 0.012 0.000 0.858 310 Q CB -0.295 28.452 28.738 0.014 0.000 0.907 310 Q HN 0.425 nan 8.270 nan 0.000 0.433 311 Q N 0.356 120.162 119.800 0.010 0.000 2.119 311 Q HA -0.069 4.270 4.340 -0.001 0.000 0.201 311 Q C 1.793 177.798 176.000 0.008 0.000 0.972 311 Q CA 1.166 56.975 55.803 0.010 0.000 0.847 311 Q CB 0.125 28.868 28.738 0.008 0.000 0.903 311 Q HN 0.248 nan 8.270 nan 0.000 0.433 312 S N 0.324 116.028 115.700 0.007 0.000 2.453 312 S HA -0.006 4.464 4.470 -0.001 0.000 0.231 312 S C 1.483 176.088 174.600 0.008 0.000 1.005 312 S CA 0.634 58.837 58.200 0.006 0.000 0.949 312 S CB -0.003 63.200 63.200 0.004 0.000 0.774 312 S HN 0.374 nan 8.310 nan 0.000 0.510 313 R N 1.017 121.523 120.500 0.010 0.000 2.362 313 R HA 0.268 4.607 4.340 -0.001 0.000 0.227 313 R C -0.121 176.186 176.300 0.012 0.000 0.905 313 R CA -0.132 55.975 56.100 0.011 0.000 1.067 313 R CB 0.042 30.350 30.300 0.013 0.000 1.078 313 R HN 0.131 nan 8.270 nan 0.000 0.516 314 N N 1.571 120.279 118.700 0.012 0.000 2.754 314 N HA -0.159 4.580 4.740 -0.001 0.000 0.248 314 N C -0.952 174.568 175.510 0.017 0.000 1.093 314 N CA 0.957 54.015 53.050 0.014 0.000 0.699 314 N CB -0.486 38.008 38.487 0.013 0.000 1.016 314 N HN 0.263 nan 8.380 nan 0.000 0.552 315 Q N 0.211 120.021 119.800 0.018 0.000 2.293 315 Q HA 0.301 4.640 4.340 -0.001 0.000 0.261 315 Q C -0.233 175.781 176.000 0.023 0.000 0.960 315 Q CA -0.177 55.639 55.803 0.022 0.000 0.882 315 Q CB 1.759 30.511 28.738 0.023 0.000 1.275 315 Q HN 0.241 nan 8.270 nan 0.000 0.445 316 S N 1.754 117.469 115.700 0.026 0.000 2.510 316 S HA 0.446 4.915 4.470 -0.001 0.000 0.279 316 S C -0.254 174.363 174.600 0.029 0.000 1.284 316 S CA -0.296 57.919 58.200 0.026 0.000 1.059 316 S CB 0.171 63.387 63.200 0.027 0.000 0.901 316 S HN 0.578 nan 8.310 nan 0.000 0.491 317 A N 4.196 127.032 122.820 0.027 0.000 2.371 317 A HA 0.412 4.731 4.320 -0.001 0.000 0.257 317 A C 0.220 177.824 177.584 0.033 0.000 1.089 317 A CA -0.581 51.472 52.037 0.028 0.000 0.794 317 A CB 0.273 19.288 19.000 0.025 0.000 1.029 317 A HN 0.903 nan 8.150 nan 0.000 0.488 318 D N 0.611 121.031 120.400 0.035 0.000 2.423 318 D HA 0.146 4.786 4.640 -0.001 0.000 0.255 318 D C -0.088 176.237 176.300 0.043 0.000 1.174 318 D CA -0.370 53.656 54.000 0.044 0.000 1.008 318 D CB 0.484 41.312 40.800 0.047 0.000 1.101 318 D HN 0.428 nan 8.370 nan 0.000 0.516 319 N N 0.462 119.196 118.700 0.055 0.000 2.458 319 N HA 0.148 4.887 4.740 -0.001 0.000 0.258 319 N C -0.532 175.002 175.510 0.039 0.000 1.219 319 N CA 0.484 53.569 53.050 0.058 0.000 0.902 319 N CB 0.363 38.898 38.487 0.080 0.000 1.076 319 N HN 0.326 nan 8.380 nan 0.000 0.455 320 I N 1.167 121.756 120.570 0.032 0.000 2.447 320 I HA 0.234 4.403 4.170 -0.001 0.000 0.287 320 I C -0.357 175.764 176.117 0.007 0.000 1.023 320 I CA -0.485 60.814 61.300 -0.001 0.000 1.083 320 I CB 1.996 39.990 38.000 -0.010 0.000 1.245 320 I HN 0.172 nan 8.210 nan 0.000 0.434 321 T N 4.819 119.356 114.554 -0.029 0.000 2.879 321 T HA 0.785 5.134 4.350 -0.001 0.000 0.290 321 T C -0.393 174.240 174.700 -0.111 0.000 0.993 321 T CA -0.508 61.571 62.100 -0.035 0.000 0.975 321 T CB 2.042 70.937 68.868 0.044 0.000 0.981 321 T HN 0.728 nan 8.240 nan 0.000 0.439 325 V N 3.709 123.256 119.914 -0.612 0.000 2.407 325 V HA 0.646 4.765 4.120 -0.001 0.000 0.291 325 V C -0.873 174.722 176.094 -0.832 0.000 1.018 325 V CA -0.756 61.152 62.300 -0.653 0.000 0.842 325 V CB 0.926 32.115 31.823 -1.057 0.000 0.996 325 V HN 0.878 nan 8.190 nan 0.000 0.426 326 F N 4.335 124.119 119.950 -0.278 0.000 2.415 326 F HA 0.657 5.183 4.527 -0.001 0.000 0.348 326 F C 0.146 175.835 175.800 -0.185 0.000 1.119 326 F CA -0.578 57.293 58.000 -0.215 0.000 1.069 326 F CB 1.125 40.096 39.000 -0.048 0.000 1.124 326 F HN 0.308 nan 8.300 nan 0.000 0.472 327 F N 2.543 122.643 119.950 0.250 0.000 2.378 327 F HA 0.517 5.044 4.527 -0.001 0.000 0.319 327 F C 0.459 176.376 175.800 0.196 0.000 1.155 327 F CA -0.431 57.694 58.000 0.208 0.000 1.157 327 F CB 0.721 39.806 39.000 0.142 0.000 1.252 327 F HN 0.328 nan 8.300 nan 0.000 0.550 328 K N 0.000 120.622 120.400 0.371 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.421 56.287 0.223 0.000 0.838 328 K CB 0.000 32.602 32.500 0.170 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543