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 2vcx_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.102 177.300 -0.330 0.000 1.155 2 P CA 0.000 62.963 63.100 -0.229 0.000 0.800 2 P CB 0.000 31.531 31.700 -0.282 0.000 0.726 3 N N 1.629 120.160 118.700 -0.281 0.000 2.422 3 N HA 0.343 5.087 4.740 0.007 0.000 0.264 3 N C -1.278 174.080 175.510 -0.254 0.000 1.063 3 N CA 0.007 52.943 53.050 -0.190 0.000 0.959 3 N CB 0.288 38.719 38.487 -0.093 0.000 1.087 3 N HN 0.272 nan 8.380 nan 0.000 0.483 4 Y N 1.777 122.077 120.300 -0.000 0.000 2.341 4 Y HA 0.367 4.920 4.550 0.006 0.000 0.337 4 Y C 0.412 176.333 175.900 0.034 0.000 1.014 4 Y CA -0.638 57.472 58.100 0.017 0.000 1.111 4 Y CB 1.531 39.935 38.460 -0.092 0.000 1.194 4 Y HN 0.312 nan 8.280 nan 0.000 0.462 5 K N 4.275 124.825 120.400 0.250 0.000 2.579 5 K HA 0.474 4.798 4.320 0.007 0.000 0.250 5 K C -2.039 174.718 176.600 0.263 0.000 0.952 5 K CA -0.837 55.575 56.287 0.209 0.000 0.857 5 K CB 1.035 33.604 32.500 0.116 0.000 1.123 5 K HN 0.648 nan 8.250 nan 0.000 0.433 6 L N 3.707 125.125 121.223 0.325 0.000 2.264 6 L HA 0.446 4.790 4.340 0.007 0.000 0.289 6 L C -1.053 175.988 176.870 0.284 0.000 1.044 6 L CA 0.400 55.425 54.840 0.307 0.000 0.807 6 L CB 1.657 43.935 42.059 0.364 0.000 1.192 6 L HN 0.579 nan 8.230 nan 0.000 0.425 7 T N 5.265 119.957 114.554 0.230 0.000 2.779 7 T HA 0.549 4.903 4.350 0.007 0.000 0.280 7 T C -1.343 173.437 174.700 0.133 0.000 0.987 7 T CA -0.169 62.044 62.100 0.188 0.000 0.966 7 T CB 0.961 69.955 68.868 0.211 0.000 0.933 7 T HN 0.537 nan 8.240 nan 0.000 0.442 8 Y N 1.831 122.037 120.300 -0.157 0.000 2.853 8 Y HA 0.612 5.168 4.550 0.009 0.000 0.326 8 Y C -1.556 174.124 175.900 -0.367 0.000 1.384 8 Y CA -2.112 55.811 58.100 -0.295 0.000 1.077 8 Y CB 0.754 39.148 38.460 -0.110 0.000 1.395 8 Y HN 0.535 nan 8.280 nan 0.000 0.451 9 F N 1.318 120.726 119.950 -0.904 0.000 2.390 9 F HA 0.199 4.730 4.527 0.007 0.000 0.307 9 F C 0.938 176.570 175.800 -0.279 0.000 1.227 9 F CA -0.179 57.450 58.000 -0.619 0.000 1.179 9 F CB 0.172 38.704 39.000 -0.780 0.000 1.280 9 F HN 0.431 nan 8.300 nan 0.000 0.548 10 N N 1.843 120.579 118.700 0.060 0.000 2.971 10 N HA 0.220 4.964 4.740 0.007 0.000 0.294 10 N C -1.379 174.174 175.510 0.072 0.000 1.210 10 N CA 0.341 53.432 53.050 0.068 0.000 1.157 10 N CB -0.463 38.049 38.487 0.042 0.000 1.450 10 N HN 0.452 nan 8.380 nan 0.000 0.527 11 M N 0.319 120.009 119.600 0.149 0.000 2.578 11 M HA 0.265 4.749 4.480 0.007 0.000 0.276 11 M C 0.878 177.343 176.300 0.275 0.000 1.245 11 M CA -0.805 54.592 55.300 0.161 0.000 0.871 11 M CB 2.205 34.876 32.600 0.118 0.000 1.722 11 M HN 0.101 nan 8.290 nan 0.000 0.473 12 R N 0.700 121.308 120.500 0.179 0.000 2.064 12 R HA 0.093 4.437 4.340 0.007 0.000 0.228 12 R C 1.258 177.639 176.300 0.135 0.000 1.144 12 R CA 1.600 57.800 56.100 0.167 0.000 0.932 12 R CB -0.582 29.774 30.300 0.094 0.000 0.833 12 R HN 1.016 nan 8.270 nan 0.000 0.429 13 G N 0.863 109.707 108.800 0.073 0.000 2.602 13 G HA2 -0.402 3.562 3.960 0.007 0.000 0.317 13 G HA3 -0.402 3.562 3.960 0.007 0.000 0.317 13 G C 0.485 175.300 174.900 -0.142 0.000 1.327 13 G CA 0.883 45.990 45.100 0.012 0.000 0.971 13 G HN 0.424 nan 8.290 nan 0.000 0.540 14 R N 0.711 121.041 120.500 -0.283 0.000 2.307 14 R HA 0.290 4.634 4.340 0.007 0.000 0.199 14 R C 2.758 178.762 176.300 -0.493 0.000 1.000 14 R CA 1.037 56.944 56.100 -0.321 0.000 1.023 14 R CB -0.195 29.973 30.300 -0.221 0.000 0.908 14 R HN 0.536 nan 8.270 nan 0.000 0.473 15 A N 0.674 123.008 122.820 -0.809 0.000 2.081 15 A HA -0.065 4.259 4.320 0.007 0.000 0.214 15 A C 1.846 179.313 177.584 -0.195 0.000 1.158 15 A CA 0.503 52.226 52.037 -0.524 0.000 0.724 15 A CB 0.051 18.725 19.000 -0.543 0.000 0.826 15 A HN 0.108 nan 8.150 nan 0.000 0.463 16 E N 0.230 120.368 120.200 -0.103 0.000 2.130 16 E HA -0.211 4.143 4.350 0.007 0.000 0.196 16 E C 1.577 178.124 176.600 -0.088 0.000 0.998 16 E CA 1.368 57.775 56.400 0.012 0.000 0.806 16 E CB -0.360 29.350 29.700 0.017 0.000 0.738 16 E HN 0.506 nan 8.360 nan 0.000 0.459 17 I N 0.196 120.706 120.570 -0.101 0.000 2.208 17 I HA -0.219 3.955 4.170 0.007 0.000 0.245 17 I C 1.900 177.948 176.117 -0.115 0.000 1.097 17 I CA 1.308 62.577 61.300 -0.053 0.000 1.363 17 I CB -0.173 37.862 38.000 0.057 0.000 1.051 17 I HN 0.207 nan 8.210 nan 0.000 0.413 18 I N -0.040 120.387 120.570 -0.239 0.000 2.252 18 I HA -0.247 3.927 4.170 0.007 0.000 0.245 18 I C 2.545 178.377 176.117 -0.476 0.000 1.102 18 I CA 1.031 62.058 61.300 -0.455 0.000 1.385 18 I CB -0.480 37.256 38.000 -0.440 0.000 1.064 18 I HN 0.150 nan 8.210 nan 0.000 0.414 19 R N -0.251 120.101 120.500 -0.246 0.000 2.081 19 R HA -0.171 4.172 4.340 0.007 0.000 0.235 19 R C 2.332 178.439 176.300 -0.322 0.000 1.131 19 R CA 1.419 57.342 56.100 -0.293 0.000 0.960 19 R CB -0.491 29.702 30.300 -0.179 0.000 0.856 19 R HN 0.277 nan 8.270 nan 0.000 0.436 20 Y N 1.002 121.109 120.300 -0.321 0.000 2.242 20 Y HA -0.112 4.441 4.550 0.007 0.000 0.291 20 Y C 2.164 178.032 175.900 -0.054 0.000 1.137 20 Y CA 0.647 58.607 58.100 -0.233 0.000 1.181 20 Y CB -0.345 37.979 38.460 -0.227 0.000 0.989 20 Y HN -0.020 nan 8.280 nan 0.000 0.527 21 I N -1.774 118.861 120.570 0.109 0.000 2.202 21 I HA -0.307 3.867 4.170 0.007 0.000 0.242 21 I C 1.942 178.018 176.117 -0.069 0.000 1.091 21 I CA 1.031 62.346 61.300 0.025 0.000 1.368 21 I CB -0.484 37.355 38.000 -0.269 0.000 1.058 21 I HN 0.015 nan 8.210 nan 0.000 0.410 22 F N 1.215 121.014 119.950 -0.251 0.000 2.095 22 F HA -0.257 4.273 4.527 0.006 0.000 0.298 22 F C 2.630 178.354 175.800 -0.126 0.000 1.104 22 F CA 1.323 59.136 58.000 -0.312 0.000 1.232 22 F CB -1.231 37.361 39.000 -0.680 0.000 0.987 22 F HN 0.024 nan 8.300 nan 0.000 0.475 23 A N -0.962 121.890 122.820 0.053 0.000 1.883 23 A HA -0.284 4.040 4.320 0.007 0.000 0.217 23 A C 2.162 179.809 177.584 0.105 0.000 1.186 23 A CA 1.749 53.810 52.037 0.040 0.000 0.624 23 A CB -1.608 17.347 19.000 -0.075 0.000 0.822 23 A HN 0.466 nan 8.150 nan 0.000 0.444 24 Y N 0.440 120.776 120.300 0.060 0.000 2.128 24 Y HA -0.123 4.431 4.550 0.006 0.000 0.284 24 Y C 1.800 177.745 175.900 0.075 0.000 1.154 24 Y CA 1.984 60.157 58.100 0.120 0.000 1.149 24 Y CB -0.156 38.481 38.460 0.296 0.000 0.976 24 Y HN 0.204 nan 8.280 nan 0.000 0.505 25 L N 0.184 121.517 121.223 0.183 0.000 2.599 25 L HA -0.011 4.333 4.340 0.007 0.000 0.230 25 L C 0.418 177.304 176.870 0.027 0.000 1.141 25 L CA 0.885 55.773 54.840 0.079 0.000 0.877 25 L CB -0.456 41.657 42.059 0.090 0.000 1.009 25 L HN 0.201 nan 8.230 nan 0.000 0.447 26 D N 1.273 121.692 120.400 0.031 0.000 2.699 26 D HA -0.216 4.428 4.640 0.007 0.000 0.239 26 D C -0.321 176.012 176.300 0.056 0.000 1.136 26 D CA 0.578 54.596 54.000 0.030 0.000 0.668 26 D CB -1.068 39.728 40.800 -0.007 0.000 1.060 26 D HN 0.262 nan 8.370 nan 0.000 0.429 27 I N 1.360 121.985 120.570 0.092 0.000 2.336 27 I HA 0.172 4.346 4.170 0.007 0.000 0.292 27 I C 0.832 176.975 176.117 0.044 0.000 0.991 27 I CA -0.903 60.446 61.300 0.082 0.000 1.227 27 I CB 1.411 39.482 38.000 0.118 0.000 1.366 27 I HN -0.093 nan 8.210 nan 0.000 0.466 28 Q N 6.240 126.061 119.800 0.034 0.000 2.327 28 Q HA 0.346 4.690 4.340 0.007 0.000 0.254 28 Q C -1.036 174.954 176.000 -0.016 0.000 0.952 28 Q CA -0.071 55.733 55.803 0.002 0.000 0.884 28 Q CB 1.483 30.218 28.738 -0.006 0.000 1.224 28 Q HN 0.607 nan 8.270 nan 0.000 0.422 29 Y N -2.548 117.574 120.300 -0.297 0.000 2.656 29 Y HA 0.420 4.973 4.550 0.006 0.000 0.334 29 Y C -0.999 174.800 175.900 -0.169 0.000 1.179 29 Y CA -1.392 56.507 58.100 -0.335 0.000 1.050 29 Y CB 1.105 39.027 38.460 -0.896 0.000 1.308 29 Y HN 0.558 nan 8.280 nan 0.000 0.456 30 E N 1.536 121.681 120.200 -0.090 0.000 2.167 30 E HA 0.147 4.501 4.350 0.007 0.000 0.284 30 E C -1.275 175.323 176.600 -0.004 0.000 1.016 30 E CA -0.517 55.820 56.400 -0.106 0.000 0.817 30 E CB 0.698 30.395 29.700 -0.004 0.000 1.080 30 E HN 0.672 nan 8.360 nan 0.000 0.397 31 D N 4.046 124.370 120.400 -0.126 0.000 2.522 31 D HA 0.003 4.647 4.640 0.007 0.000 0.218 31 D C -0.850 175.574 176.300 0.208 0.000 1.149 31 D CA -0.168 53.901 54.000 0.114 0.000 0.981 31 D CB -0.189 40.640 40.800 0.050 0.000 1.041 31 D HN 0.477 nan 8.370 nan 0.000 0.518 32 H N 3.723 122.870 119.070 0.128 0.000 2.944 32 H HA 0.253 4.813 4.556 0.007 0.000 0.278 32 H C -0.300 175.094 175.328 0.111 0.000 1.083 32 H CA -0.347 55.761 56.048 0.101 0.000 1.479 32 H CB 0.452 30.268 29.762 0.089 0.000 1.486 32 H HN 0.197 nan 8.280 nan 0.000 0.493 33 R N 6.189 126.625 120.500 -0.106 0.000 2.343 33 R HA 0.311 4.655 4.340 0.007 0.000 0.320 33 R C -0.187 175.961 176.300 -0.253 0.000 0.956 33 R CA -0.671 55.353 56.100 -0.126 0.000 0.836 33 R CB 1.488 31.805 30.300 0.028 0.000 1.151 33 R HN 0.570 nan 8.270 nan 0.000 0.450 34 I N -1.519 118.886 120.570 -0.274 0.000 2.607 34 I HA 0.496 4.670 4.170 0.007 0.000 0.305 34 I C -0.077 176.060 176.117 0.033 0.000 0.995 34 I CA -1.062 60.139 61.300 -0.164 0.000 1.148 34 I CB 1.711 39.603 38.000 -0.180 0.000 1.323 34 I HN 0.267 nan 8.210 nan 0.000 0.461 35 E N 3.235 123.484 120.200 0.081 0.000 2.319 35 E HA 0.127 4.481 4.350 0.007 0.000 0.268 35 E C 0.471 177.195 176.600 0.206 0.000 1.050 35 E CA -0.560 55.911 56.400 0.119 0.000 0.878 35 E CB 1.137 30.885 29.700 0.080 0.000 1.066 35 E HN 0.625 nan 8.360 nan 0.000 0.406 36 Q N 1.304 121.214 119.800 0.183 0.000 2.112 36 Q HA -0.209 4.134 4.340 0.007 0.000 0.206 36 Q C 1.782 177.934 176.000 0.253 0.000 0.987 36 Q CA 1.887 57.836 55.803 0.242 0.000 0.858 36 Q CB -0.303 28.477 28.738 0.070 0.000 0.905 36 Q HN 0.650 nan 8.270 nan 0.000 0.420 37 A N 1.094 124.008 122.820 0.156 0.000 1.986 37 A HA -0.188 4.136 4.320 0.007 0.000 0.220 37 A C 1.406 179.072 177.584 0.138 0.000 1.171 37 A CA 1.868 53.979 52.037 0.124 0.000 0.640 37 A CB -0.243 18.806 19.000 0.082 0.000 0.811 37 A HN 0.263 nan 8.150 nan 0.000 0.451 38 D N -2.163 118.339 120.400 0.170 0.000 2.339 38 D HA -0.024 4.620 4.640 0.007 0.000 0.217 38 D C 1.351 177.789 176.300 0.230 0.000 1.050 38 D CA -0.203 53.893 54.000 0.159 0.000 0.856 38 D CB -0.321 40.564 40.800 0.140 0.000 0.922 38 D HN 0.784 nan 8.370 nan 0.000 0.518 39 W N 2.172 123.520 121.300 0.080 0.000 2.352 39 W HA -0.114 4.548 4.660 0.003 0.000 0.322 39 W C -1.232 175.322 176.519 0.059 0.000 1.208 39 W CA 0.721 58.114 57.345 0.081 0.000 1.286 39 W CB -1.119 28.475 29.460 0.223 0.000 1.167 39 W HN -0.057 nan 8.180 nan 0.000 0.469 40 P HA -0.260 nan 4.420 nan 0.000 0.218 40 P C 1.182 178.294 177.300 -0.314 0.000 1.152 40 P CA 2.594 65.463 63.100 -0.385 0.000 0.857 40 P CB -0.406 31.212 31.700 -0.138 0.000 0.787 41 E N -1.470 118.632 120.200 -0.162 0.000 2.208 41 E HA -0.109 4.245 4.350 0.007 0.000 0.193 41 E C 1.716 178.243 176.600 -0.121 0.000 0.988 41 E CA 0.585 56.921 56.400 -0.107 0.000 0.828 41 E CB -0.136 29.545 29.700 -0.032 0.000 0.763 41 E HN 0.077 nan 8.360 nan 0.000 0.478 42 I N 0.927 121.413 120.570 -0.139 0.000 2.339 42 I HA -0.164 4.010 4.170 0.007 0.000 0.245 42 I C 2.349 178.304 176.117 -0.270 0.000 1.096 42 I CA 0.973 62.219 61.300 -0.090 0.000 1.408 42 I CB -1.020 37.051 38.000 0.117 0.000 1.092 42 I HN 0.095 nan 8.210 nan 0.000 0.423 43 K N 1.566 121.517 120.400 -0.748 0.000 2.089 43 K HA -0.240 4.084 4.320 0.007 0.000 0.210 43 K C 2.233 178.596 176.600 -0.396 0.000 1.048 43 K CA 2.382 58.122 56.287 -0.911 0.000 0.926 43 K CB -0.023 31.587 32.500 -1.484 0.000 0.714 43 K HN 0.382 nan 8.250 nan 0.000 0.448 44 S N -0.439 115.068 115.700 -0.321 0.000 2.440 44 S HA -0.135 4.339 4.470 0.007 0.000 0.238 44 S C 1.790 176.306 174.600 -0.140 0.000 1.010 44 S CA 1.665 59.750 58.200 -0.192 0.000 0.972 44 S CB -0.650 62.457 63.200 -0.155 0.000 0.774 44 S HN 0.560 nan 8.310 nan 0.000 0.501 45 T N -0.994 113.483 114.554 -0.128 0.000 3.040 45 T HA 0.422 4.776 4.350 0.007 0.000 0.250 45 T C 0.447 175.099 174.700 -0.080 0.000 1.058 45 T CA -0.479 61.568 62.100 -0.087 0.000 0.988 45 T CB -0.403 68.431 68.868 -0.056 0.000 0.993 45 T HN 0.323 nan 8.240 nan 0.000 0.519 46 L N 1.780 122.951 121.223 -0.087 0.000 2.350 46 L HA 0.357 4.701 4.340 0.007 0.000 0.275 46 L C -1.222 175.560 176.870 -0.147 0.000 1.099 46 L CA -2.308 52.494 54.840 -0.063 0.000 0.808 46 L CB 1.150 43.218 42.059 0.015 0.000 1.149 46 L HN -0.092 nan 8.230 nan 0.000 0.442 47 P HA -0.157 nan 4.420 nan 0.000 0.216 47 P C 0.668 177.494 177.300 -0.790 0.000 1.153 47 P CA 1.733 64.547 63.100 -0.477 0.000 0.858 47 P CB 0.141 31.582 31.700 -0.431 0.000 0.789 48 F N -3.477 116.366 119.950 -0.179 0.000 2.746 48 F HA 0.402 4.933 4.527 0.006 0.000 0.320 48 F C 1.533 177.328 175.800 -0.008 0.000 1.097 48 F CA 0.171 58.093 58.000 -0.130 0.000 1.195 48 F CB -0.099 38.748 39.000 -0.256 0.000 1.056 48 F HN -0.108 nan 8.300 nan 0.000 0.562 49 G N 1.299 110.164 108.800 0.108 0.000 2.225 49 G HA2 -0.309 3.655 3.960 0.007 0.000 0.267 49 G HA3 -0.309 3.655 3.960 0.007 0.000 0.267 49 G C 0.004 175.140 174.900 0.393 0.000 1.024 49 G CA 0.364 45.552 45.100 0.148 0.000 0.784 49 G HN 0.232 nan 8.290 nan 0.000 0.507 50 K N -0.433 120.212 120.400 0.409 0.000 2.435 50 K HA 0.815 5.139 4.320 0.007 0.000 0.251 50 K C 0.428 177.220 176.600 0.321 0.000 0.954 50 K CA -0.781 55.754 56.287 0.414 0.000 0.820 50 K CB 1.711 34.393 32.500 0.303 0.000 1.292 50 K HN 0.498 nan 8.250 nan 0.000 0.436 51 I N -1.349 119.301 120.570 0.133 0.000 2.846 51 I HA 0.717 4.891 4.170 0.007 0.000 0.307 51 I C -2.355 173.880 176.117 0.196 0.000 1.053 51 I CA -2.581 58.765 61.300 0.076 0.000 1.050 51 I CB 2.163 40.025 38.000 -0.229 0.000 1.239 51 I HN 0.359 nan 8.210 nan 0.000 0.439 52 P HA 0.406 nan 4.420 nan 0.000 0.276 52 P C -0.895 176.462 177.300 0.095 0.000 1.244 52 P CA -0.157 62.988 63.100 0.075 0.000 0.801 52 P CB 1.376 32.987 31.700 -0.148 0.000 1.006 53 I N -1.163 119.480 120.570 0.123 0.000 2.689 53 I HA 0.656 4.830 4.170 0.007 0.000 0.299 53 I C -1.205 174.994 176.117 0.138 0.000 1.059 53 I CA -1.515 59.873 61.300 0.146 0.000 1.055 53 I CB 2.204 40.309 38.000 0.175 0.000 1.243 53 I HN 0.068 nan 8.210 nan 0.000 0.425 54 L N 3.862 125.165 121.223 0.133 0.000 2.372 54 L HA 0.520 4.864 4.340 0.007 0.000 0.274 54 L C -0.747 176.222 176.870 0.164 0.000 0.988 54 L CA 0.073 55.017 54.840 0.173 0.000 0.833 54 L CB 1.648 43.811 42.059 0.172 0.000 1.236 54 L HN 0.667 nan 8.230 nan 0.000 0.410 55 E N 4.233 124.535 120.200 0.170 0.000 2.200 55 E HA 0.499 4.853 4.350 0.007 0.000 0.283 55 E C -1.109 175.555 176.600 0.107 0.000 1.015 55 E CA -0.559 55.908 56.400 0.113 0.000 0.819 55 E CB 1.880 31.631 29.700 0.084 0.000 1.081 55 E HN 0.401 nan 8.360 nan 0.000 0.397 56 V N 3.770 123.708 119.914 0.040 0.000 2.380 56 V HA 0.088 4.212 4.120 0.007 0.000 0.286 56 V C -0.313 175.729 176.094 -0.087 0.000 1.015 56 V CA -0.812 61.448 62.300 -0.068 0.000 0.834 56 V CB 1.242 33.064 31.823 -0.001 0.000 1.009 56 V HN 0.770 nan 8.190 nan 0.000 0.428 57 D N 4.001 124.329 120.400 -0.121 0.000 2.882 57 D HA -0.203 4.441 4.640 0.007 0.000 0.229 57 D C 1.261 177.534 176.300 -0.044 0.000 1.167 57 D CA 1.866 55.816 54.000 -0.083 0.000 0.759 57 D CB -1.054 39.695 40.800 -0.084 0.000 1.088 57 D HN 1.496 nan 8.370 nan 0.000 0.425 58 G N -0.873 107.909 108.800 -0.029 0.000 2.134 58 G HA2 -0.243 3.721 3.960 0.007 0.000 0.209 58 G HA3 -0.243 3.721 3.960 0.007 0.000 0.209 58 G C -0.026 174.870 174.900 -0.006 0.000 0.993 58 G CA 0.105 45.197 45.100 -0.014 0.000 0.669 58 G HN 0.481 nan 8.290 nan 0.000 0.519 59 L N 1.753 122.973 121.223 -0.004 0.000 2.406 59 L HA 0.569 4.913 4.340 0.007 0.000 0.270 59 L C 0.062 176.943 176.870 0.019 0.000 0.982 59 L CA -0.517 54.324 54.840 0.001 0.000 0.843 59 L CB 1.789 43.837 42.059 -0.018 0.000 1.225 59 L HN 0.063 nan 8.230 nan 0.000 0.412 60 T N 5.664 120.242 114.554 0.039 0.000 2.776 60 T HA 0.352 4.706 4.350 0.007 0.000 0.292 60 T C 0.256 175.017 174.700 0.102 0.000 0.921 60 T CA -0.148 61.996 62.100 0.072 0.000 1.038 60 T CB -0.307 68.608 68.868 0.078 0.000 0.910 60 T HN 0.303 nan 8.240 nan 0.000 0.536 61 L N 4.465 125.737 121.223 0.081 0.000 2.418 61 L HA 0.536 4.880 4.340 0.007 0.000 0.265 61 L C 0.763 177.729 176.870 0.161 0.000 1.143 61 L CA -0.749 54.132 54.840 0.067 0.000 0.809 61 L CB 0.459 42.483 42.059 -0.058 0.000 1.124 61 L HN 0.804 nan 8.230 nan 0.000 0.456 62 H N -0.335 118.741 119.070 0.009 0.000 2.931 62 H HA 0.527 5.087 4.556 0.007 0.000 0.331 62 H C -1.462 173.849 175.328 -0.029 0.000 1.273 62 H CA -0.990 55.074 56.048 0.026 0.000 1.171 62 H CB 1.238 31.061 29.762 0.102 0.000 1.898 62 H HN 0.389 nan 8.280 nan 0.000 0.562 63 Q N 0.402 120.155 119.800 -0.078 0.000 2.584 63 Q HA -0.163 4.181 4.340 0.007 0.000 0.235 63 Q C 1.103 177.022 176.000 -0.136 0.000 1.360 63 Q CA 0.708 56.428 55.803 -0.138 0.000 0.626 63 Q CB -1.000 27.563 28.738 -0.290 0.000 0.753 63 Q HN 1.113 nan 8.270 nan 0.000 0.316 64 S N 1.866 117.504 115.700 -0.103 0.000 2.372 64 S HA -0.219 4.254 4.470 0.007 0.000 0.227 64 S C 1.659 176.142 174.600 -0.194 0.000 1.044 64 S CA 1.874 59.982 58.200 -0.153 0.000 1.050 64 S CB -0.151 62.960 63.200 -0.148 0.000 0.901 64 S HN 0.618 nan 8.310 nan 0.000 0.447 65 L N 1.239 122.369 121.223 -0.154 0.000 2.179 65 L HA 0.152 4.496 4.340 0.007 0.000 0.208 65 L C 3.187 179.953 176.870 -0.173 0.000 1.096 65 L CA 0.768 55.526 54.840 -0.136 0.000 0.779 65 L CB -0.907 41.141 42.059 -0.018 0.000 0.922 65 L HN 0.459 nan 8.230 nan 0.000 0.443 66 A N 0.942 123.665 122.820 -0.162 0.000 1.883 66 A HA -0.189 4.135 4.320 0.007 0.000 0.217 66 A C 2.236 179.706 177.584 -0.189 0.000 1.186 66 A CA 1.630 53.566 52.037 -0.169 0.000 0.624 66 A CB -0.631 18.241 19.000 -0.213 0.000 0.822 66 A HN 0.325 nan 8.150 nan 0.000 0.444 67 I N -0.292 120.152 120.570 -0.210 0.000 2.142 67 I HA -0.277 3.897 4.170 0.007 0.000 0.240 67 I C 3.012 178.948 176.117 -0.302 0.000 1.078 67 I CA 1.105 62.292 61.300 -0.188 0.000 1.343 67 I CB -0.458 37.434 38.000 -0.181 0.000 1.046 67 I HN 0.350 nan 8.210 nan 0.000 0.405 68 A N 0.720 123.254 122.820 -0.478 0.000 1.917 68 A HA -0.282 4.041 4.320 0.007 0.000 0.219 68 A C 2.452 179.384 177.584 -1.086 0.000 1.182 68 A CA 2.078 53.634 52.037 -0.802 0.000 0.633 68 A CB -0.741 17.707 19.000 -0.919 0.000 0.819 68 A HN 0.380 nan 8.150 nan 0.000 0.448 69 R N -2.135 117.824 120.500 -0.903 0.000 2.075 69 R HA -0.173 4.171 4.340 0.007 0.000 0.232 69 R C 2.096 178.170 176.300 -0.377 0.000 1.126 69 R CA 1.759 57.463 56.100 -0.659 0.000 0.963 69 R CB -0.481 29.690 30.300 -0.214 0.000 0.858 69 R HN 0.635 nan 8.270 nan 0.000 0.435 70 Y N 1.219 121.302 120.300 -0.362 0.000 2.128 70 Y HA -0.191 4.364 4.550 0.007 0.000 0.284 70 Y C 1.742 177.488 175.900 -0.257 0.000 1.154 70 Y CA 1.749 59.704 58.100 -0.241 0.000 1.149 70 Y CB -0.317 38.035 38.460 -0.180 0.000 0.976 70 Y HN 0.032 nan 8.280 nan 0.000 0.505 71 L N -0.277 120.673 121.223 -0.455 0.000 2.201 71 L HA -0.141 4.203 4.340 0.007 0.000 0.212 71 L C 2.216 178.803 176.870 -0.471 0.000 1.105 71 L CA 1.722 56.240 54.840 -0.537 0.000 0.775 71 L CB -0.817 40.897 42.059 -0.575 0.000 0.913 71 L HN 0.405 nan 8.230 nan 0.000 0.440 72 T N -4.234 110.019 114.554 -0.502 0.000 3.060 72 T HA 0.025 4.379 4.350 0.007 0.000 0.249 72 T C 0.855 175.393 174.700 -0.269 0.000 1.079 72 T CA -0.301 61.559 62.100 -0.399 0.000 1.013 72 T CB 0.038 68.573 68.868 -0.557 0.000 0.975 72 T HN 0.021 nan 8.240 nan 0.000 0.518 73 K N 2.221 122.455 120.400 -0.277 0.000 2.484 73 K HA 0.046 4.370 4.320 0.007 0.000 0.280 73 K C -0.021 176.491 176.600 -0.148 0.000 1.013 73 K CA 0.110 56.290 56.287 -0.177 0.000 1.029 73 K CB 0.054 32.450 32.500 -0.174 0.000 0.902 73 K HN 0.147 nan 8.250 nan 0.000 0.481 74 N N 1.245 119.889 118.700 -0.093 0.000 2.747 74 N HA -0.175 4.568 4.740 0.007 0.000 0.249 74 N C -0.680 174.790 175.510 -0.067 0.000 1.107 74 N CA 1.627 54.635 53.050 -0.070 0.000 0.707 74 N CB -1.523 36.924 38.487 -0.066 0.000 1.054 74 N HN 0.837 nan 8.380 nan 0.000 0.555 75 T N -4.007 110.503 114.554 -0.073 0.000 2.907 75 T HA 0.469 4.823 4.350 0.007 0.000 0.290 75 T C 0.860 175.535 174.700 -0.043 0.000 1.066 75 T CA -0.348 61.722 62.100 -0.050 0.000 1.012 75 T CB 1.899 70.730 68.868 -0.062 0.000 1.184 75 T HN -0.031 nan 8.240 nan 0.000 0.522 76 D N 0.277 120.670 120.400 -0.012 0.000 2.378 76 D HA -0.016 4.628 4.640 0.007 0.000 0.227 76 D C 1.557 177.780 176.300 -0.129 0.000 1.012 76 D CA 0.297 54.275 54.000 -0.037 0.000 0.905 76 D CB -0.353 40.457 40.800 0.016 0.000 0.895 76 D HN 0.516 nan 8.370 nan 0.000 0.532 77 L N -0.104 121.017 121.223 -0.170 0.000 2.418 77 L HA 0.219 4.563 4.340 0.007 0.000 0.218 77 L C 1.433 178.263 176.870 -0.067 0.000 1.125 77 L CA -0.032 54.642 54.840 -0.277 0.000 0.835 77 L CB -0.172 41.653 42.059 -0.390 0.000 0.953 77 L HN 0.006 nan 8.230 nan 0.000 0.454 78 A N 0.066 122.867 122.820 -0.031 0.000 2.313 78 A HA 0.516 4.840 4.320 0.007 0.000 0.261 78 A C 0.697 178.277 177.584 -0.007 0.000 1.090 78 A CA 0.126 52.191 52.037 0.046 0.000 0.807 78 A CB 0.079 19.080 19.000 0.002 0.000 1.055 78 A HN 0.202 nan 8.150 nan 0.000 0.492 79 G N -0.203 108.601 108.800 0.007 0.000 2.614 79 G HA2 0.252 4.216 3.960 0.007 0.000 0.239 79 G HA3 0.252 4.216 3.960 0.007 0.000 0.239 79 G C 0.333 175.223 174.900 -0.016 0.000 1.240 79 G CA -0.359 44.732 45.100 -0.015 0.000 0.842 79 G HN 0.698 nan 8.290 nan 0.000 0.584 80 N N -0.841 117.850 118.700 -0.015 0.000 2.463 80 N HA 0.033 4.777 4.740 0.007 0.000 0.181 80 N C 0.995 176.503 175.510 -0.003 0.000 1.078 80 N CA 1.008 54.051 53.050 -0.012 0.000 0.902 80 N CB 0.335 38.815 38.487 -0.012 0.000 0.970 80 N HN 0.715 nan 8.380 nan 0.000 0.451 81 T N -3.704 110.850 114.554 0.002 0.000 2.883 81 T HA 0.359 4.713 4.350 0.007 0.000 0.296 81 T C 0.766 175.462 174.700 -0.008 0.000 1.117 81 T CA -0.750 61.350 62.100 0.000 0.000 1.006 81 T CB 2.145 71.018 68.868 0.008 0.000 1.191 81 T HN -0.168 nan 8.240 nan 0.000 0.508 82 E N 0.076 120.268 120.200 -0.014 0.000 2.118 82 E HA -0.165 4.189 4.350 0.007 0.000 0.195 82 E C 1.818 178.389 176.600 -0.048 0.000 0.992 82 E CA 1.289 57.674 56.400 -0.025 0.000 0.804 82 E CB -0.166 29.520 29.700 -0.023 0.000 0.741 82 E HN 0.653 nan 8.360 nan 0.000 0.458 83 M N 0.719 120.288 119.600 -0.051 0.000 2.175 83 M HA -0.167 4.317 4.480 0.007 0.000 0.264 83 M C 1.810 178.031 176.300 -0.131 0.000 1.063 83 M CA 1.469 56.702 55.300 -0.112 0.000 1.119 83 M CB 0.178 32.740 32.600 -0.063 0.000 1.377 83 M HN -0.007 nan 8.290 nan 0.000 0.415 84 E N -0.102 120.098 120.200 0.000 0.000 2.110 84 E HA -0.241 4.113 4.350 0.007 0.000 0.193 84 E C 1.954 178.561 176.600 0.013 0.000 0.988 84 E CA 1.409 57.850 56.400 0.069 0.000 0.804 84 E CB -0.116 29.619 29.700 0.057 0.000 0.745 84 E HN 0.696 nan 8.360 nan 0.000 0.458 85 Q N -0.108 119.680 119.800 -0.019 0.000 2.224 85 Q HA -0.133 4.211 4.340 0.007 0.000 0.203 85 Q C 2.360 178.335 176.000 -0.042 0.000 0.970 85 Q CA 0.884 56.681 55.803 -0.011 0.000 0.865 85 Q CB -0.217 28.526 28.738 0.008 0.000 0.922 85 Q HN 0.306 nan 8.270 nan 0.000 0.445 86 C N 0.628 119.865 119.300 -0.104 0.000 2.462 86 C HA -0.141 4.323 4.460 0.007 0.000 0.278 86 C C 2.509 177.413 174.990 -0.144 0.000 1.253 86 C CA 0.706 59.633 59.018 -0.153 0.000 1.713 86 C CB -0.853 26.745 27.740 -0.236 0.000 2.049 86 C HN 0.537 nan 8.230 nan 0.000 0.477 87 H N -0.085 118.976 119.070 -0.016 0.000 2.387 87 H HA -0.074 4.486 4.556 0.006 0.000 0.299 87 H C 2.357 177.636 175.328 -0.081 0.000 1.090 87 H CA 1.884 57.925 56.048 -0.011 0.000 1.332 87 H CB -0.821 28.986 29.762 0.075 0.000 1.386 87 H HN 0.407 nan 8.280 nan 0.000 0.516 88 V N 1.416 121.324 119.914 -0.009 0.000 2.261 88 V HA -0.238 3.886 4.120 0.007 0.000 0.246 88 V C 2.122 178.043 176.094 -0.289 0.000 1.047 88 V CA 2.093 64.272 62.300 -0.200 0.000 1.015 88 V CB -0.372 31.304 31.823 -0.246 0.000 0.642 88 V HN 0.312 nan 8.190 nan 0.000 0.446 89 D N 0.249 120.547 120.400 -0.170 0.000 2.116 89 D HA -0.171 4.473 4.640 0.007 0.000 0.193 89 D C 2.177 178.409 176.300 -0.114 0.000 0.998 89 D CA 1.800 55.725 54.000 -0.124 0.000 0.836 89 D CB -0.416 40.367 40.800 -0.030 0.000 0.951 89 D HN 0.447 nan 8.370 nan 0.000 0.449 90 A N 0.758 123.529 122.820 -0.082 0.000 1.873 90 A HA -0.141 4.183 4.320 0.007 0.000 0.215 90 A C 2.181 179.703 177.584 -0.102 0.000 1.186 90 A CA 0.866 52.864 52.037 -0.065 0.000 0.616 90 A CB -0.481 18.504 19.000 -0.026 0.000 0.823 90 A HN 0.118 nan 8.150 nan 0.000 0.442 91 I N 0.023 120.503 120.570 -0.150 0.000 2.226 91 I HA -0.177 3.996 4.170 0.007 0.000 0.245 91 I C 2.555 178.622 176.117 -0.083 0.000 1.100 91 I CA 1.118 62.309 61.300 -0.180 0.000 1.374 91 I CB -1.381 36.489 38.000 -0.215 0.000 1.057 91 I HN 0.130 nan 8.210 nan 0.000 0.413 92 V N 1.121 120.952 119.914 -0.139 0.000 2.287 92 V HA -0.288 3.836 4.120 0.007 0.000 0.248 92 V C 2.130 178.263 176.094 0.064 0.000 1.053 92 V CA 2.060 64.318 62.300 -0.070 0.000 1.027 92 V CB -0.667 30.872 31.823 -0.472 0.000 0.646 92 V HN 0.309 nan 8.190 nan 0.000 0.447 93 D N -0.611 119.789 120.400 0.001 0.000 2.219 93 D HA -0.099 4.545 4.640 0.007 0.000 0.205 93 D C 2.264 178.611 176.300 0.077 0.000 0.970 93 D CA 1.370 55.399 54.000 0.048 0.000 0.851 93 D CB -0.189 40.621 40.800 0.017 0.000 0.943 93 D HN 0.398 nan 8.370 nan 0.000 0.488 94 T N 0.471 115.053 114.554 0.046 0.000 2.770 94 T HA -0.019 4.335 4.350 0.007 0.000 0.263 94 T C 2.183 176.959 174.700 0.126 0.000 1.039 94 T CA 0.450 62.579 62.100 0.048 0.000 1.142 94 T CB -0.188 68.659 68.868 -0.035 0.000 0.868 94 T HN 0.100 nan 8.240 nan 0.000 0.435 95 L N 0.788 122.102 121.223 0.151 0.000 2.012 95 L HA -0.146 4.198 4.340 0.007 0.000 0.210 95 L C 2.546 179.578 176.870 0.270 0.000 1.073 95 L CA 1.493 56.458 54.840 0.208 0.000 0.748 95 L CB -0.500 41.667 42.059 0.180 0.000 0.891 95 L HN 0.219 nan 8.230 nan 0.000 0.431 96 D N -0.200 120.398 120.400 0.332 0.000 2.117 96 D HA -0.208 4.436 4.640 0.007 0.000 0.197 96 D C 1.766 178.209 176.300 0.238 0.000 0.987 96 D CA 1.167 55.365 54.000 0.329 0.000 0.829 96 D CB 0.037 41.012 40.800 0.293 0.000 0.961 96 D HN 0.196 nan 8.370 nan 0.000 0.460 97 D N -0.765 119.754 120.400 0.197 0.000 2.133 97 D HA -0.190 4.454 4.640 0.007 0.000 0.195 97 D C 1.748 178.170 176.300 0.203 0.000 0.997 97 D CA 0.656 54.755 54.000 0.166 0.000 0.840 97 D CB -0.415 40.465 40.800 0.134 0.000 0.947 97 D HN 0.279 nan 8.370 nan 0.000 0.452 98 F N 0.886 120.903 119.950 0.111 0.000 2.128 98 F HA -0.103 4.429 4.527 0.008 0.000 0.295 98 F C 2.180 178.124 175.800 0.239 0.000 1.100 98 F CA 0.938 59.012 58.000 0.124 0.000 1.260 98 F CB -0.169 38.907 39.000 0.128 0.000 1.009 98 F HN -0.201 nan 8.300 nan 0.000 0.476 99 M N -0.198 119.526 119.600 0.207 0.000 2.202 99 M HA -0.159 4.325 4.480 0.007 0.000 0.262 99 M C 2.145 178.654 176.300 0.348 0.000 1.063 99 M CA 1.255 56.698 55.300 0.238 0.000 1.097 99 M CB -1.742 30.996 32.600 0.230 0.000 1.382 99 M HN 0.082 nan 8.290 nan 0.000 0.413 100 S N -0.407 115.434 115.700 0.235 0.000 2.515 100 S HA -0.067 4.407 4.470 0.007 0.000 0.231 100 S C 1.972 176.610 174.600 0.063 0.000 0.987 100 S CA 0.432 58.761 58.200 0.215 0.000 0.936 100 S CB -0.414 62.886 63.200 0.167 0.000 0.766 100 S HN 0.505 nan 8.310 nan 0.000 0.528 101 C N 0.766 120.003 119.300 -0.105 0.000 2.468 101 C HA 0.230 4.694 4.460 0.007 0.000 0.277 101 C C 0.832 175.495 174.990 -0.545 0.000 1.400 101 C CA -0.585 58.243 59.018 -0.316 0.000 1.770 101 C CB -1.339 26.125 27.740 -0.461 0.000 1.905 101 C HN 0.426 nan 8.230 nan 0.000 0.519 102 F N 2.721 122.242 119.950 -0.714 0.000 2.495 102 F HA 0.227 4.757 4.527 0.005 0.000 0.365 102 F C -1.474 173.796 175.800 -0.883 0.000 1.090 102 F CA -1.878 55.387 58.000 -1.225 0.000 1.235 102 F CB 0.241 37.911 39.000 -2.217 0.000 1.119 102 F HN 0.044 nan 8.300 nan 0.000 0.562 103 P HA 0.012 nan 4.420 nan 0.000 0.225 103 P C 0.201 177.573 177.300 0.121 0.000 1.813 103 P CA -0.054 63.002 63.100 -0.074 0.000 1.013 103 P CB -0.424 31.266 31.700 -0.017 0.000 1.961 104 W N 1.911 123.355 121.300 0.241 0.000 2.308 104 W HA -0.176 4.487 4.660 0.004 0.000 0.301 104 W C 2.211 178.803 176.519 0.121 0.000 1.220 104 W CA 1.206 58.694 57.345 0.239 0.000 1.240 104 W CB -1.034 28.524 29.460 0.162 0.000 1.142 104 W HN 0.236 nan 8.180 nan 0.000 0.521 105 A N -0.252 122.747 122.820 0.299 0.000 2.238 105 A HA 0.075 4.399 4.320 0.007 0.000 0.210 105 A C 0.594 178.243 177.584 0.109 0.000 1.179 105 A CA -0.022 52.115 52.037 0.167 0.000 0.827 105 A CB -0.453 18.642 19.000 0.157 0.000 0.856 105 A HN 0.047 nan 8.150 nan 0.000 0.488 106 E N 1.183 121.446 120.200 0.105 0.000 2.694 106 E HA -0.031 4.323 4.350 0.007 0.000 0.250 106 E C 0.715 177.334 176.600 0.033 0.000 0.963 106 E CA 0.726 57.162 56.400 0.060 0.000 0.949 106 E CB 0.268 29.998 29.700 0.052 0.000 0.911 106 E HN 0.392 nan 8.360 nan 0.000 0.500 107 K N 3.251 123.668 120.400 0.027 0.000 2.314 107 K HA 0.033 4.357 4.320 0.007 0.000 0.198 107 K C -0.051 176.551 176.600 0.002 0.000 1.045 107 K CA 0.435 56.731 56.287 0.014 0.000 0.988 107 K CB 0.211 32.723 32.500 0.020 0.000 0.783 107 K HN 0.336 nan 8.250 nan 0.000 0.484 108 K N 1.938 122.340 120.400 0.003 0.000 2.262 108 K HA 0.002 4.326 4.320 0.007 0.000 0.288 108 K C 0.662 177.253 176.600 -0.016 0.000 1.090 108 K CA -0.165 56.120 56.287 -0.003 0.000 0.918 108 K CB 1.105 33.606 32.500 0.001 0.000 1.139 108 K HN -0.078 nan 8.250 nan 0.000 0.462 109 Q N 2.897 122.683 119.800 -0.024 0.000 2.077 109 Q HA -0.254 4.090 4.340 0.007 0.000 0.206 109 Q C 1.392 177.366 176.000 -0.043 0.000 0.989 109 Q CA 2.472 58.250 55.803 -0.043 0.000 0.853 109 Q CB 0.020 28.735 28.738 -0.040 0.000 0.907 109 Q HN 0.743 nan 8.270 nan 0.000 0.418 110 D N -1.035 119.350 120.400 -0.025 0.000 2.117 110 D HA -0.144 4.499 4.640 0.007 0.000 0.197 110 D C 1.800 178.090 176.300 -0.016 0.000 0.987 110 D CA 1.605 55.594 54.000 -0.019 0.000 0.829 110 D CB -0.754 40.040 40.800 -0.010 0.000 0.961 110 D HN 0.266 nan 8.370 nan 0.000 0.460 111 V N 0.690 120.598 119.914 -0.011 0.000 2.427 111 V HA -0.209 3.915 4.120 0.007 0.000 0.248 111 V C 2.726 178.819 176.094 -0.002 0.000 1.051 111 V CA 1.807 64.103 62.300 -0.006 0.000 1.048 111 V CB -0.733 31.089 31.823 -0.002 0.000 0.666 111 V HN 0.230 nan 8.190 nan 0.000 0.456 112 K N 0.147 120.540 120.400 -0.012 0.000 2.002 112 K HA -0.209 4.115 4.320 0.007 0.000 0.209 112 K C 2.198 178.793 176.600 -0.008 0.000 1.048 112 K CA 1.831 58.114 56.287 -0.005 0.000 0.930 112 K CB -0.127 32.319 32.500 -0.089 0.000 0.714 112 K HN 0.553 nan 8.250 nan 0.000 0.438 113 E N 0.294 120.450 120.200 -0.074 0.000 2.058 113 E HA -0.293 4.061 4.350 0.007 0.000 0.194 113 E C 2.162 178.764 176.600 0.005 0.000 0.997 113 E CA 1.586 57.950 56.400 -0.060 0.000 0.801 113 E CB -0.081 29.586 29.700 -0.054 0.000 0.746 113 E HN 0.309 nan 8.360 nan 0.000 0.450 114 Q N 0.494 120.294 119.800 -0.001 0.000 2.014 114 Q HA -0.232 4.112 4.340 0.007 0.000 0.207 114 Q C 2.139 178.129 176.000 -0.017 0.000 0.993 114 Q CA 1.831 57.633 55.803 -0.002 0.000 0.850 114 Q CB -0.145 28.594 28.738 0.002 0.000 0.916 114 Q HN 0.146 nan 8.270 nan 0.000 0.417 115 M N -0.770 118.820 119.600 -0.016 0.000 2.065 115 M HA -0.154 4.330 4.480 0.007 0.000 0.259 115 M C 2.042 178.243 176.300 -0.164 0.000 1.069 115 M CA 1.598 56.845 55.300 -0.088 0.000 1.110 115 M CB -1.025 31.525 32.600 -0.084 0.000 1.328 115 M HN 0.289 nan 8.290 nan 0.000 0.405 116 F N 1.213 121.003 119.950 -0.267 0.000 2.069 116 F HA -0.273 4.259 4.527 0.007 0.000 0.298 116 F C 2.309 177.997 175.800 -0.186 0.000 1.113 116 F CA 1.614 59.469 58.000 -0.241 0.000 1.214 116 F CB -1.097 37.747 39.000 -0.260 0.000 0.978 116 F HN 0.292 nan 8.300 nan 0.000 0.474 117 N N 0.339 119.058 118.700 0.031 0.000 2.104 117 N HA -0.181 4.563 4.740 0.007 0.000 0.190 117 N C 1.768 177.119 175.510 -0.264 0.000 1.024 117 N CA 1.588 54.599 53.050 -0.066 0.000 0.853 117 N CB -0.546 37.912 38.487 -0.048 0.000 1.008 117 N HN 0.452 nan 8.380 nan 0.000 0.424 118 E N 0.670 120.685 120.200 -0.310 0.000 2.017 118 E HA -0.093 4.261 4.350 0.007 0.000 0.193 118 E C 2.189 178.552 176.600 -0.394 0.000 0.997 118 E CA 0.680 56.771 56.400 -0.515 0.000 0.804 118 E CB -0.251 29.379 29.700 -0.117 0.000 0.757 118 E HN 0.253 nan 8.360 nan 0.000 0.448 119 L N 0.758 121.797 121.223 -0.307 0.000 2.013 119 L HA -0.249 4.095 4.340 0.007 0.000 0.212 119 L C 2.542 179.436 176.870 0.039 0.000 1.073 119 L CA 1.098 55.781 54.840 -0.263 0.000 0.753 119 L CB -0.413 41.071 42.059 -0.958 0.000 0.890 119 L HN 0.163 nan 8.230 nan 0.000 0.432 120 L N -1.311 119.929 121.223 0.028 0.000 2.109 120 L HA -0.151 4.193 4.340 0.007 0.000 0.207 120 L C 2.514 179.411 176.870 0.046 0.000 1.086 120 L CA 1.351 56.295 54.840 0.173 0.000 0.760 120 L CB -0.638 41.529 42.059 0.180 0.000 0.910 120 L HN 0.248 nan 8.230 nan 0.000 0.437 121 T N -1.738 112.729 114.554 -0.146 0.000 2.852 121 T HA -0.081 4.273 4.350 0.007 0.000 0.256 121 T C 1.611 176.294 174.700 -0.029 0.000 1.038 121 T CA 1.159 63.151 62.100 -0.180 0.000 1.141 121 T CB -0.200 68.423 68.868 -0.408 0.000 0.869 121 T HN 0.293 nan 8.240 nan 0.000 0.439 122 Y N 0.998 121.338 120.300 0.068 0.000 2.436 122 Y HA 0.206 4.760 4.550 0.007 0.000 0.288 122 Y C 2.273 178.261 175.900 0.148 0.000 1.112 122 Y CA -0.098 58.054 58.100 0.087 0.000 1.220 122 Y CB 0.021 38.524 38.460 0.071 0.000 1.073 122 Y HN 0.128 nan 8.280 nan 0.000 0.552 123 N N 0.288 119.142 118.700 0.257 0.000 2.499 123 N HA 0.056 4.800 4.740 0.007 0.000 0.182 123 N C 1.875 177.373 175.510 -0.020 0.000 1.034 123 N CA 0.990 54.172 53.050 0.220 0.000 0.882 123 N CB -0.609 38.062 38.487 0.307 0.000 1.125 123 N HN 0.202 nan 8.380 nan 0.000 0.436 124 A N 1.767 124.573 122.820 -0.024 0.000 1.917 124 A HA -0.088 4.236 4.320 0.007 0.000 0.219 124 A C -0.323 177.163 177.584 -0.164 0.000 1.182 124 A CA 1.654 53.557 52.037 -0.222 0.000 0.633 124 A CB -1.610 17.484 19.000 0.157 0.000 0.819 124 A HN 0.206 nan 8.150 nan 0.000 0.448 125 P HA -0.141 nan 4.420 nan 0.000 0.218 125 P C 0.695 177.870 177.300 -0.207 0.000 1.148 125 P CA 1.604 64.622 63.100 -0.136 0.000 0.822 125 P CB -0.193 31.392 31.700 -0.192 0.000 0.784 126 H N -1.816 117.221 119.070 -0.054 0.000 2.395 126 H HA -0.031 4.529 4.556 0.006 0.000 0.299 126 H C 1.822 177.072 175.328 -0.131 0.000 1.070 126 H CA 0.626 56.633 56.048 -0.067 0.000 1.356 126 H CB -0.691 29.040 29.762 -0.052 0.000 1.401 126 H HN 0.001 nan 8.280 nan 0.000 0.524 127 L N 0.153 121.303 121.223 -0.122 0.000 2.046 127 L HA -0.169 4.175 4.340 0.007 0.000 0.208 127 L C 1.763 178.518 176.870 -0.193 0.000 1.077 127 L CA 1.543 56.261 54.840 -0.204 0.000 0.747 127 L CB -0.372 41.443 42.059 -0.408 0.000 0.896 127 L HN 0.231 nan 8.230 nan 0.000 0.432 128 M N -1.009 118.462 119.600 -0.215 0.000 2.117 128 M HA -0.196 4.288 4.480 0.007 0.000 0.262 128 M C 2.328 178.358 176.300 -0.450 0.000 1.065 128 M CA 1.634 56.713 55.300 -0.368 0.000 1.114 128 M CB -1.444 30.886 32.600 -0.451 0.000 1.361 128 M HN 0.400 nan 8.290 nan 0.000 0.408 129 Q N 1.147 120.818 119.800 -0.214 0.000 2.050 129 Q HA -0.157 4.187 4.340 0.007 0.000 0.202 129 Q C 1.444 177.412 176.000 -0.054 0.000 0.980 129 Q CA 1.901 57.681 55.803 -0.039 0.000 0.840 129 Q CB -0.294 28.485 28.738 0.069 0.000 0.898 129 Q HN 0.414 nan 8.270 nan 0.000 0.424 130 D N -0.580 119.781 120.400 -0.065 0.000 2.097 130 D HA -0.141 4.503 4.640 0.007 0.000 0.195 130 D C 1.681 177.934 176.300 -0.078 0.000 0.989 130 D CA 0.827 54.794 54.000 -0.055 0.000 0.827 130 D CB -0.172 40.590 40.800 -0.064 0.000 0.966 130 D HN 0.207 nan 8.370 nan 0.000 0.456 131 L N 1.105 122.227 121.223 -0.168 0.000 2.083 131 L HA -0.134 4.210 4.340 0.007 0.000 0.209 131 L C 1.967 178.728 176.870 -0.181 0.000 1.083 131 L CA 1.500 56.204 54.840 -0.225 0.000 0.752 131 L CB -0.974 40.831 42.059 -0.424 0.000 0.899 131 L HN 0.002 nan 8.230 nan 0.000 0.433 132 D N -1.140 119.141 120.400 -0.198 0.000 2.084 132 D HA -0.159 4.485 4.640 0.007 0.000 0.194 132 D C 1.943 178.216 176.300 -0.045 0.000 0.990 132 D CA 1.679 55.609 54.000 -0.117 0.000 0.826 132 D CB 0.215 41.001 40.800 -0.022 0.000 0.971 132 D HN 0.234 nan 8.370 nan 0.000 0.453 133 T N -0.537 114.008 114.554 -0.015 0.000 2.684 133 T HA -0.206 4.148 4.350 0.007 0.000 0.267 133 T C 1.743 176.437 174.700 -0.010 0.000 1.036 133 T CA 1.364 63.462 62.100 -0.005 0.000 1.148 133 T CB -0.694 68.181 68.868 0.012 0.000 0.863 133 T HN 0.270 nan 8.240 nan 0.000 0.436 134 Y N 1.436 121.669 120.300 -0.112 0.000 2.165 134 Y HA -0.149 4.405 4.550 0.007 0.000 0.286 134 Y C 2.142 177.962 175.900 -0.134 0.000 1.155 134 Y CA 1.080 59.105 58.100 -0.125 0.000 1.164 134 Y CB -0.432 37.944 38.460 -0.140 0.000 0.978 134 Y HN 0.117 nan 8.280 nan 0.000 0.513 135 L N 0.034 121.221 121.223 -0.061 0.000 2.027 135 L HA 0.124 4.468 4.340 0.007 0.000 0.206 135 L C 1.791 178.560 176.870 -0.167 0.000 1.074 135 L CA 1.790 56.546 54.840 -0.139 0.000 0.745 135 L CB -1.181 40.805 42.059 -0.121 0.000 0.898 135 L HN 0.554 nan 8.230 nan 0.000 0.433 136 G N -1.089 107.637 108.800 -0.122 0.000 2.574 136 G HA2 -0.342 3.622 3.960 0.007 0.000 0.286 136 G HA3 -0.342 3.622 3.960 0.007 0.000 0.286 136 G C 0.740 175.586 174.900 -0.090 0.000 1.212 136 G CA 0.096 45.135 45.100 -0.102 0.000 0.979 136 G HN 0.961 nan 8.290 nan 0.000 0.557 137 G N 0.254 109.002 108.800 -0.087 0.000 3.434 137 G HA2 0.463 4.427 3.960 0.007 0.000 0.258 137 G HA3 0.463 4.427 3.960 0.007 0.000 0.258 137 G C 0.763 175.608 174.900 -0.090 0.000 1.128 137 G CA 0.536 45.589 45.100 -0.078 0.000 0.792 137 G HN 0.683 nan 8.290 nan 0.000 0.539 138 R N 0.231 120.668 120.500 -0.105 0.000 2.679 138 R HA 0.238 4.582 4.340 0.007 0.000 0.269 138 R C 0.733 176.952 176.300 -0.135 0.000 1.076 138 R CA -0.438 55.602 56.100 -0.101 0.000 1.160 138 R CB 0.831 31.070 30.300 -0.101 0.000 1.054 138 R HN 0.036 nan 8.270 nan 0.000 0.507 139 E N 0.795 120.898 120.200 -0.162 0.000 2.112 139 E HA -0.079 4.275 4.350 0.007 0.000 0.190 139 E C -0.078 176.174 176.600 -0.580 0.000 0.979 139 E CA 1.165 57.324 56.400 -0.402 0.000 0.814 139 E CB 0.147 29.578 29.700 -0.448 0.000 0.762 139 E HN 0.427 nan 8.360 nan 0.000 0.460 140 W N -0.579 120.716 121.300 -0.008 0.000 2.882 140 W HA 0.362 5.026 4.660 0.006 0.000 0.345 140 W C 1.197 177.701 176.519 -0.024 0.000 1.125 140 W CA -0.770 56.577 57.345 0.004 0.000 1.167 140 W CB 0.483 29.950 29.460 0.012 0.000 1.431 140 W HN -0.246 nan 8.180 nan 0.000 0.543 141 L N 1.221 122.593 121.223 0.249 0.000 2.042 141 L HA -0.103 4.241 4.340 0.007 0.000 0.210 141 L C 0.325 177.291 176.870 0.160 0.000 1.076 141 L CA 1.455 56.396 54.840 0.169 0.000 0.749 141 L CB -0.405 41.743 42.059 0.148 0.000 0.893 141 L HN 0.267 nan 8.230 nan 0.000 0.432 142 I N -0.820 119.833 120.570 0.138 0.000 2.418 142 I HA 0.528 4.702 4.170 0.007 0.000 0.287 142 I C 0.637 176.797 176.117 0.073 0.000 1.008 142 I CA -0.108 61.244 61.300 0.086 0.000 1.104 142 I CB 1.209 39.251 38.000 0.071 0.000 1.264 142 I HN 0.175 nan 8.210 nan 0.000 0.438 143 G N 5.478 114.309 108.800 0.051 0.000 2.601 143 G HA2 -0.273 3.691 3.960 0.007 0.000 0.252 143 G HA3 -0.273 3.691 3.960 0.007 0.000 0.252 143 G C 0.427 175.398 174.900 0.117 0.000 1.294 143 G CA 0.083 45.216 45.100 0.055 0.000 0.912 143 G HN 0.565 nan 8.290 nan 0.000 0.574 144 N N 0.614 119.378 118.700 0.106 0.000 2.236 144 N HA 0.234 4.977 4.740 0.007 0.000 0.196 144 N C 0.804 176.445 175.510 0.219 0.000 1.114 144 N CA 1.097 54.257 53.050 0.183 0.000 0.859 144 N CB 0.591 39.142 38.487 0.107 0.000 0.982 144 N HN 1.046 nan 8.380 nan 0.000 0.493 145 S N -1.315 114.362 115.700 -0.037 0.000 2.632 145 S HA 0.426 4.900 4.470 0.007 0.000 0.289 145 S C -0.260 173.741 174.600 -0.999 0.000 1.115 145 S CA -0.804 57.128 58.200 -0.447 0.000 0.889 145 S CB 2.193 65.248 63.200 -0.242 0.000 1.116 145 S HN -0.146 nan 8.310 nan 0.000 0.486 146 V N 2.540 121.517 119.914 -1.561 0.000 2.763 146 V HA 0.504 4.628 4.120 0.007 0.000 0.306 146 V C 0.379 176.049 176.094 -0.706 0.000 1.059 146 V CA 1.117 62.586 62.300 -1.385 0.000 1.138 146 V CB 0.570 31.573 31.823 -1.365 0.000 0.940 146 V HN 1.303 nan 8.190 nan 0.000 0.489 147 T N 4.383 118.634 114.554 -0.505 0.000 2.888 147 T HA 0.381 4.735 4.350 0.007 0.000 0.288 147 T C 0.788 175.193 174.700 -0.492 0.000 1.063 147 T CA -0.189 61.665 62.100 -0.410 0.000 1.010 147 T CB 1.367 70.085 68.868 -0.251 0.000 1.214 147 T HN 0.892 nan 8.240 nan 0.000 0.533 148 W N 0.377 121.344 121.300 -0.555 0.000 2.525 148 W HA 0.143 4.807 4.660 0.006 0.000 0.259 148 W C 1.462 177.918 176.519 -0.105 0.000 1.253 148 W CA 0.609 57.665 57.345 -0.481 0.000 1.262 148 W CB -1.603 27.648 29.460 -0.348 0.000 1.122 148 W HN 0.803 nan 8.180 nan 0.000 0.607 149 A N 1.836 124.368 122.820 -0.480 0.000 1.898 149 A HA -0.215 4.109 4.320 0.007 0.000 0.216 149 A C 1.858 179.502 177.584 0.099 0.000 1.181 149 A CA 1.955 53.822 52.037 -0.283 0.000 0.620 149 A CB -0.871 17.948 19.000 -0.301 0.000 0.819 149 A HN 0.178 nan 8.150 nan 0.000 0.442 150 D N -0.577 119.910 120.400 0.145 0.000 2.117 150 D HA -0.138 4.506 4.640 0.007 0.000 0.197 150 D C 1.660 178.297 176.300 0.562 0.000 0.987 150 D CA 1.092 55.335 54.000 0.406 0.000 0.829 150 D CB -0.409 40.664 40.800 0.455 0.000 0.961 150 D HN 0.379 nan 8.370 nan 0.000 0.460 151 F N 0.580 120.675 119.950 0.243 0.000 2.091 151 F HA -0.215 4.316 4.527 0.007 0.000 0.299 151 F C 2.423 178.319 175.800 0.160 0.000 1.103 151 F CA 0.507 58.657 58.000 0.250 0.000 1.228 151 F CB -1.302 37.852 39.000 0.257 0.000 0.984 151 F HN 0.019 nan 8.300 nan 0.000 0.477 152 Y N -0.385 120.059 120.300 0.239 0.000 2.242 152 Y HA -0.234 4.320 4.550 0.006 0.000 0.291 152 Y C 2.481 178.449 175.900 0.113 0.000 1.137 152 Y CA 1.184 59.342 58.100 0.097 0.000 1.181 152 Y CB -0.863 37.632 38.460 0.058 0.000 0.989 152 Y HN 0.286 nan 8.280 nan 0.000 0.527 153 W N 1.224 122.572 121.300 0.080 0.000 2.333 153 W HA -0.254 4.411 4.660 0.007 0.000 0.316 153 W C 2.044 178.567 176.519 0.006 0.000 1.215 153 W CA 2.094 59.445 57.345 0.010 0.000 1.278 153 W CB -0.498 29.001 29.460 0.066 0.000 1.154 153 W HN 0.132 nan 8.180 nan 0.000 0.486 154 E N 1.162 121.167 120.200 -0.325 0.000 2.070 154 E HA -0.264 4.089 4.350 0.007 0.000 0.197 154 E C 2.143 178.523 176.600 -0.367 0.000 1.004 154 E CA 2.279 58.429 56.400 -0.417 0.000 0.805 154 E CB -0.779 28.939 29.700 0.030 0.000 0.744 154 E HN 0.478 nan 8.360 nan 0.000 0.451 155 I N 0.280 120.677 120.570 -0.288 0.000 2.142 155 I HA -0.359 3.815 4.170 0.007 0.000 0.240 155 I C 2.851 178.771 176.117 -0.328 0.000 1.078 155 I CA 1.161 62.275 61.300 -0.311 0.000 1.343 155 I CB -0.374 37.412 38.000 -0.358 0.000 1.046 155 I HN 0.211 nan 8.210 nan 0.000 0.405 156 C N 0.482 119.524 119.300 -0.429 0.000 2.432 156 C HA -0.166 4.298 4.460 0.007 0.000 0.277 156 C C 3.347 178.168 174.990 -0.281 0.000 1.249 156 C CA 1.436 60.244 59.018 -0.350 0.000 1.725 156 C CB -1.211 26.318 27.740 -0.351 0.000 2.028 156 C HN 0.672 nan 8.230 nan 0.000 0.477 157 S N 0.282 115.677 115.700 -0.508 0.000 2.382 157 S HA -0.196 4.278 4.470 0.007 0.000 0.228 157 S C 1.585 176.006 174.600 -0.298 0.000 1.027 157 S CA 2.223 60.096 58.200 -0.544 0.000 0.991 157 S CB -1.073 61.367 63.200 -1.266 0.000 0.823 157 S HN 0.613 nan 8.310 nan 0.000 0.469 158 T N 2.156 116.544 114.554 -0.276 0.000 2.684 158 T HA -0.101 4.253 4.350 0.007 0.000 0.267 158 T C 1.983 176.622 174.700 -0.101 0.000 1.036 158 T CA 2.103 64.110 62.100 -0.155 0.000 1.148 158 T CB -1.040 67.758 68.868 -0.117 0.000 0.863 158 T HN 0.601 nan 8.240 nan 0.000 0.436 159 T N 2.227 116.731 114.554 -0.082 0.000 2.777 159 T HA 0.060 4.414 4.350 0.007 0.000 0.266 159 T C 1.983 176.749 174.700 0.110 0.000 1.040 159 T CA 0.830 62.934 62.100 0.006 0.000 1.141 159 T CB -0.413 68.480 68.868 0.041 0.000 0.868 159 T HN 0.257 nan 8.240 nan 0.000 0.444 160 L N 0.495 121.768 121.223 0.084 0.000 2.083 160 L HA -0.028 4.316 4.340 0.007 0.000 0.209 160 L C 2.344 179.307 176.870 0.154 0.000 1.083 160 L CA 1.045 55.984 54.840 0.165 0.000 0.752 160 L CB -0.603 41.544 42.059 0.145 0.000 0.899 160 L HN 0.254 nan 8.230 nan 0.000 0.433 161 L N -1.110 120.139 121.223 0.042 0.000 2.275 161 L HA -0.139 4.205 4.340 0.007 0.000 0.215 161 L C 2.421 179.276 176.870 -0.024 0.000 1.119 161 L CA 0.288 55.139 54.840 0.018 0.000 0.790 161 L CB -0.343 41.703 42.059 -0.021 0.000 0.919 161 L HN 0.071 nan 8.230 nan 0.000 0.443 162 V N -0.512 119.337 119.914 -0.109 0.000 2.343 162 V HA -0.276 3.848 4.120 0.007 0.000 0.247 162 V C 2.021 177.928 176.094 -0.312 0.000 1.051 162 V CA 2.014 64.137 62.300 -0.295 0.000 1.036 162 V CB -0.479 31.015 31.823 -0.549 0.000 0.654 162 V HN 0.306 nan 8.190 nan 0.000 0.451 163 F N -0.300 119.683 119.950 0.055 0.000 2.530 163 F HA 0.200 4.730 4.527 0.006 0.000 0.292 163 F C 1.473 177.316 175.800 0.071 0.000 1.109 163 F CA 0.629 58.675 58.000 0.077 0.000 1.450 163 F CB 0.323 39.410 39.000 0.144 0.000 1.114 163 F HN -0.012 nan 8.300 nan 0.000 0.560 164 K N 0.656 121.192 120.400 0.226 0.000 2.827 164 K HA 0.267 4.591 4.320 0.007 0.000 0.186 164 K C -2.493 174.168 176.600 0.101 0.000 1.093 164 K CA -1.545 54.836 56.287 0.156 0.000 0.993 164 K CB 0.930 33.535 32.500 0.176 0.000 1.199 164 K HN -0.196 nan 8.250 nan 0.000 0.598 165 P HA -0.169 nan 4.420 nan 0.000 0.219 165 P C 0.303 177.633 177.300 0.050 0.000 1.146 165 P CA 1.135 64.261 63.100 0.042 0.000 0.808 165 P CB 0.138 31.851 31.700 0.023 0.000 0.779 166 D N -1.321 119.114 120.400 0.058 0.000 2.328 166 D HA -0.048 4.596 4.640 0.007 0.000 0.226 166 D C 1.611 177.959 176.300 0.080 0.000 1.066 166 D CA -0.090 53.944 54.000 0.058 0.000 0.861 166 D CB -0.970 39.858 40.800 0.046 0.000 0.912 166 D HN 0.004 nan 8.370 nan 0.000 0.521 167 L N 0.026 121.309 121.223 0.100 0.000 2.043 167 L HA -0.077 4.267 4.340 0.007 0.000 0.212 167 L C 1.638 178.624 176.870 0.193 0.000 1.075 167 L CA 1.704 56.624 54.840 0.132 0.000 0.752 167 L CB -0.204 41.935 42.059 0.134 0.000 0.891 167 L HN 0.176 nan 8.230 nan 0.000 0.432 168 L N -1.119 120.214 121.223 0.184 0.000 2.818 168 L HA 0.125 4.469 4.340 0.007 0.000 0.243 168 L C 1.189 178.151 176.870 0.153 0.000 1.185 168 L CA -0.343 54.647 54.840 0.250 0.000 0.988 168 L CB -0.342 41.859 42.059 0.237 0.000 1.292 168 L HN 0.077 nan 8.230 nan 0.000 0.519 169 D N 0.775 121.226 120.400 0.085 0.000 2.221 169 D HA -0.150 4.494 4.640 0.007 0.000 0.204 169 D C 1.345 177.622 176.300 -0.038 0.000 0.982 169 D CA 1.247 55.262 54.000 0.025 0.000 0.857 169 D CB 0.052 40.860 40.800 0.014 0.000 0.934 169 D HN 0.334 nan 8.370 nan 0.000 0.475 170 N N 0.083 118.701 118.700 -0.135 0.000 2.235 170 N HA -0.016 4.728 4.740 0.007 0.000 0.209 170 N C -0.284 174.909 175.510 -0.528 0.000 1.122 170 N CA 0.081 52.939 53.050 -0.319 0.000 0.845 170 N CB 0.596 38.869 38.487 -0.357 0.000 1.004 170 N HN 0.294 nan 8.380 nan 0.000 0.499 171 H N 0.384 119.469 119.070 0.026 0.000 2.379 171 H HA 0.188 4.748 4.556 0.007 0.000 0.229 171 H C -1.641 173.710 175.328 0.038 0.000 1.423 171 H CA -1.261 54.803 56.048 0.026 0.000 1.375 171 H CB 1.345 31.131 29.762 0.039 0.000 1.592 171 H HN 0.112 nan 8.280 nan 0.000 0.507 172 P HA -0.137 nan 4.420 nan 0.000 0.218 172 P C 1.399 178.739 177.300 0.067 0.000 1.149 172 P CA 0.866 64.005 63.100 0.065 0.000 0.817 172 P CB 0.450 32.164 31.700 0.024 0.000 0.785 173 R N -0.467 120.067 120.500 0.056 0.000 2.115 173 R HA 0.023 4.367 4.340 0.007 0.000 0.230 173 R C 2.556 178.876 176.300 0.033 0.000 1.111 173 R CA 0.882 56.995 56.100 0.021 0.000 0.976 173 R CB -0.694 29.601 30.300 -0.008 0.000 0.870 173 R HN 0.268 nan 8.270 nan 0.000 0.445 174 L N -0.069 121.204 121.223 0.082 0.000 2.179 174 L HA -0.079 4.265 4.340 0.007 0.000 0.208 174 L C 2.193 179.261 176.870 0.330 0.000 1.096 174 L CA 0.548 55.475 54.840 0.144 0.000 0.779 174 L CB -0.174 41.967 42.059 0.135 0.000 0.922 174 L HN 0.006 nan 8.230 nan 0.000 0.443 175 V N -0.605 119.446 119.914 0.228 0.000 2.358 175 V HA -0.242 3.882 4.120 0.007 0.000 0.246 175 V C 2.542 178.722 176.094 0.144 0.000 1.047 175 V CA 2.199 64.609 62.300 0.183 0.000 1.035 175 V CB -0.632 31.265 31.823 0.123 0.000 0.658 175 V HN 0.438 nan 8.190 nan 0.000 0.452 176 T N 0.665 115.278 114.554 0.098 0.000 2.684 176 T HA -0.205 4.149 4.350 0.007 0.000 0.267 176 T C 1.913 176.649 174.700 0.060 0.000 1.036 176 T CA 1.925 64.053 62.100 0.048 0.000 1.148 176 T CB -0.377 68.490 68.868 -0.001 0.000 0.863 176 T HN 0.286 nan 8.240 nan 0.000 0.436 177 L N 1.346 122.630 121.223 0.101 0.000 2.012 177 L HA -0.064 4.280 4.340 0.007 0.000 0.210 177 L C 2.466 179.517 176.870 0.302 0.000 1.073 177 L CA 1.751 56.682 54.840 0.153 0.000 0.748 177 L CB -0.574 41.584 42.059 0.164 0.000 0.891 177 L HN 0.094 nan 8.230 nan 0.000 0.431 178 R N -0.378 120.351 120.500 0.383 0.000 2.094 178 R HA -0.217 4.127 4.340 0.007 0.000 0.239 178 R C 2.312 178.712 176.300 0.167 0.000 1.137 178 R CA 2.171 58.416 56.100 0.242 0.000 0.943 178 R CB -0.381 29.997 30.300 0.131 0.000 0.850 178 R HN 0.394 nan 8.270 nan 0.000 0.433 179 K N 0.379 120.857 120.400 0.130 0.000 2.097 179 K HA -0.123 4.201 4.320 0.007 0.000 0.206 179 K C 2.095 178.760 176.600 0.108 0.000 1.049 179 K CA 1.125 57.468 56.287 0.094 0.000 0.933 179 K CB 0.015 32.553 32.500 0.064 0.000 0.717 179 K HN 0.065 nan 8.250 nan 0.000 0.442 180 K N 0.635 121.097 120.400 0.103 0.000 2.032 180 K HA -0.130 4.194 4.320 0.007 0.000 0.209 180 K C 2.168 178.943 176.600 0.291 0.000 1.048 180 K CA 1.261 57.613 56.287 0.108 0.000 0.927 180 K CB -0.422 32.008 32.500 -0.117 0.000 0.712 180 K HN 0.000 nan 8.250 nan 0.000 0.441 181 V N 1.824 121.956 119.914 0.363 0.000 2.295 181 V HA -0.255 3.869 4.120 0.007 0.000 0.246 181 V C 2.268 178.506 176.094 0.240 0.000 1.049 181 V CA 1.724 64.276 62.300 0.420 0.000 1.024 181 V CB -0.559 31.532 31.823 0.446 0.000 0.648 181 V HN 0.387 nan 8.190 nan 0.000 0.447 182 Q N -0.329 119.572 119.800 0.168 0.000 2.364 182 Q HA -0.060 4.284 4.340 0.007 0.000 0.209 182 Q C 2.151 178.200 176.000 0.081 0.000 0.977 182 Q CA 1.332 57.188 55.803 0.088 0.000 0.885 182 Q CB -0.276 28.502 28.738 0.066 0.000 0.941 182 Q HN 0.702 nan 8.270 nan 0.000 0.464 183 A N 0.492 123.386 122.820 0.124 0.000 2.081 183 A HA 0.091 4.415 4.320 0.007 0.000 0.214 183 A C 0.906 178.573 177.584 0.138 0.000 1.158 183 A CA -0.215 51.891 52.037 0.115 0.000 0.724 183 A CB 0.047 19.117 19.000 0.117 0.000 0.826 183 A HN 0.224 nan 8.150 nan 0.000 0.463 184 I N 1.318 122.006 120.570 0.197 0.000 2.845 184 I HA -0.029 4.145 4.170 0.007 0.000 0.290 184 I C -1.413 174.786 176.117 0.138 0.000 1.202 184 I CA -1.061 60.373 61.300 0.224 0.000 1.406 184 I CB 0.695 38.903 38.000 0.346 0.000 1.383 184 I HN 0.112 nan 8.210 nan 0.000 0.549 185 P HA -0.311 nan 4.420 nan 0.000 0.217 185 P C 1.425 178.753 177.300 0.047 0.000 1.162 185 P CA 1.963 65.099 63.100 0.060 0.000 0.901 185 P CB 0.188 31.913 31.700 0.041 0.000 0.793 186 A N -1.215 121.633 122.820 0.046 0.000 1.972 186 A HA -0.148 4.176 4.320 0.007 0.000 0.219 186 A C 2.314 179.923 177.584 0.042 0.000 1.169 186 A CA 1.801 53.864 52.037 0.042 0.000 0.635 186 A CB -1.559 17.451 19.000 0.015 0.000 0.810 186 A HN 0.070 nan 8.150 nan 0.000 0.446 187 V N -0.443 119.472 119.914 0.003 0.000 2.346 187 V HA -0.141 3.983 4.120 0.007 0.000 0.244 187 V C 3.045 179.078 176.094 -0.102 0.000 1.037 187 V CA 1.610 63.807 62.300 -0.173 0.000 1.029 187 V CB -1.220 30.436 31.823 -0.278 0.000 0.663 187 V HN 0.588 nan 8.190 nan 0.000 0.454 188 A N 0.721 123.524 122.820 -0.028 0.000 1.892 188 A HA -0.346 3.978 4.320 0.007 0.000 0.218 188 A C 2.062 179.637 177.584 -0.015 0.000 1.188 188 A CA 2.646 54.673 52.037 -0.017 0.000 0.631 188 A CB -0.961 18.047 19.000 0.014 0.000 0.822 188 A HN 0.611 nan 8.150 nan 0.000 0.447 189 N N -1.148 117.566 118.700 0.022 0.000 2.120 189 N HA -0.198 4.546 4.740 0.007 0.000 0.188 189 N C 1.641 177.191 175.510 0.067 0.000 1.024 189 N CA 1.890 54.965 53.050 0.042 0.000 0.852 189 N CB -0.407 38.120 38.487 0.068 0.000 1.003 189 N HN 0.736 nan 8.380 nan 0.000 0.424 190 W N 0.920 122.164 121.300 -0.093 0.000 2.358 190 W HA -0.101 4.563 4.660 0.006 0.000 0.303 190 W C 1.522 177.987 176.519 -0.089 0.000 1.208 190 W CA 0.785 58.075 57.345 -0.091 0.000 1.274 190 W CB -0.260 29.108 29.460 -0.154 0.000 1.138 190 W HN 0.085 nan 8.180 nan 0.000 0.515 191 I N 0.920 121.327 120.570 -0.272 0.000 2.286 191 I HA -0.324 3.850 4.170 0.007 0.000 0.248 191 I C 2.535 178.487 176.117 -0.276 0.000 1.115 191 I CA 1.518 62.634 61.300 -0.307 0.000 1.392 191 I CB -0.575 37.335 38.000 -0.150 0.000 1.065 191 I HN -0.068 nan 8.210 nan 0.000 0.418 192 K N 1.369 121.653 120.400 -0.193 0.000 2.062 192 K HA -0.135 4.189 4.320 0.007 0.000 0.205 192 K C 2.260 178.748 176.600 -0.188 0.000 1.051 192 K CA 1.041 57.239 56.287 -0.149 0.000 0.941 192 K CB 0.084 32.534 32.500 -0.083 0.000 0.719 192 K HN 0.332 nan 8.250 nan 0.000 0.440 193 R N 1.048 121.410 120.500 -0.230 0.000 2.254 193 R HA 0.034 4.378 4.340 0.007 0.000 0.195 193 R C 0.511 176.577 176.300 -0.391 0.000 0.957 193 R CA -0.174 55.792 56.100 -0.223 0.000 1.024 193 R CB -0.370 29.876 30.300 -0.090 0.000 0.952 193 R HN 0.021 nan 8.270 nan 0.000 0.484 194 R N 1.872 121.903 120.500 -0.782 0.000 2.734 194 R HA 0.226 4.570 4.340 0.007 0.000 0.266 194 R C -2.294 173.758 176.300 -0.414 0.000 1.044 194 R CA -1.572 53.942 56.100 -0.977 0.000 1.128 194 R CB -0.495 28.900 30.300 -1.509 0.000 1.010 194 R HN -0.105 nan 8.270 nan 0.000 0.461 195 P HA -0.031 nan 4.420 nan 0.000 0.265 195 P C -0.941 176.297 177.300 -0.103 0.000 1.193 195 P CA 0.220 63.257 63.100 -0.104 0.000 0.765 195 P CB 0.563 32.255 31.700 -0.013 0.000 0.823 196 Q N 2.277 122.025 119.800 -0.087 0.000 2.361 196 Q HA 0.250 4.594 4.340 0.007 0.000 0.250 196 Q C 0.248 176.219 176.000 -0.048 0.000 1.023 196 Q CA 0.198 55.956 55.803 -0.076 0.000 0.915 196 Q CB 0.379 29.071 28.738 -0.077 0.000 1.238 196 Q HN 0.491 nan 8.270 nan 0.000 0.451 197 T N -1.955 112.576 114.554 -0.038 0.000 2.930 197 T HA 0.382 4.736 4.350 0.007 0.000 0.290 197 T C 0.941 175.617 174.700 -0.041 0.000 1.052 197 T CA -0.957 61.127 62.100 -0.027 0.000 1.017 197 T CB 2.357 71.225 68.868 -0.000 0.000 1.137 197 T HN 0.415 nan 8.240 nan 0.000 0.511 198 K N 0.124 120.496 120.400 -0.046 0.000 2.002 198 K HA 0.069 4.393 4.320 0.007 0.000 0.209 198 K C 0.434 176.993 176.600 -0.068 0.000 1.048 198 K CA 0.968 57.210 56.287 -0.075 0.000 0.930 198 K CB -0.161 32.294 32.500 -0.075 0.000 0.714 198 K HN 0.592 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.209 121.223 -0.024 0.000 2.949 199 L HA 0.000 4.344 4.340 0.007 0.000 0.249 199 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 199 L CB 0.000 42.078 42.059 0.032 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502