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 1tu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYKLTYFSI RGLAEPIRLF LVDQDIKFID DRIAKDDFSS IKSQFQFGQL DATA SEQUENCE PCLYDGDQQI VQSGAILRHL ARKYNLNGEN EMETTYIDMF CEGVRDLHVK DATA SEQUENCE YTRMIYMAYE TEKDPYIKSI LPGELAKFEK LLATRGNGRN LILGDKISYA DATA SEQUENCE DYALFEELDV HQILDPHCLD KFPLLKVFHQ RMKDRPKLKE YCEKRDAAKV DATA SEQUENCE PVNGNGKQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 S N -0.615 115.122 115.700 0.062 0.000 2.501 2 S HA 0.174 4.638 4.470 -0.010 0.000 0.220 2 S C -0.005 174.540 174.600 -0.092 0.000 0.997 2 S CA 0.424 58.597 58.200 -0.045 0.000 0.919 2 S CB -0.073 63.046 63.200 -0.135 0.000 0.778 2 S HN 0.568 nan 8.310 nan 0.000 0.523 3 Y N 1.921 122.305 120.300 0.139 0.000 2.330 3 Y HA 0.646 5.190 4.550 -0.010 0.000 0.336 3 Y C 0.129 176.162 175.900 0.221 0.000 1.036 3 Y CA -0.744 57.460 58.100 0.172 0.000 1.125 3 Y CB 1.293 39.852 38.460 0.164 0.000 1.194 3 Y HN 0.076 nan 8.280 nan 0.000 0.469 4 K N 3.699 124.336 120.400 0.395 0.000 2.507 4 K HA 0.579 4.893 4.320 -0.010 0.000 0.251 4 K C -2.244 174.599 176.600 0.405 0.000 0.943 4 K CA -0.885 55.630 56.287 0.381 0.000 0.794 4 K CB 1.361 34.026 32.500 0.274 0.000 1.188 4 K HN 0.624 nan 8.250 nan 0.000 0.428 5 L N 3.427 124.874 121.223 0.373 0.000 2.305 5 L HA 0.482 4.816 4.340 -0.010 0.000 0.284 5 L C -1.190 175.822 176.870 0.236 0.000 1.013 5 L CA 0.195 55.177 54.840 0.236 0.000 0.819 5 L CB 1.913 44.049 42.059 0.129 0.000 1.227 5 L HN 0.644 nan 8.230 nan 0.000 0.417 6 T N 5.276 119.942 114.554 0.188 0.000 2.758 6 T HA 0.504 4.849 4.350 -0.010 0.000 0.285 6 T C -1.237 173.468 174.700 0.010 0.000 0.981 6 T CA -0.037 62.139 62.100 0.127 0.000 0.965 6 T CB 0.478 69.483 68.868 0.229 0.000 0.927 6 T HN 0.569 nan 8.240 nan 0.000 0.448 7 Y N 1.706 121.873 120.300 -0.222 0.000 2.764 7 Y HA 0.542 5.087 4.550 -0.009 0.000 0.331 7 Y C -1.141 174.508 175.900 -0.418 0.000 1.280 7 Y CA -1.768 56.104 58.100 -0.379 0.000 1.065 7 Y CB 1.078 39.448 38.460 -0.150 0.000 1.319 7 Y HN 0.541 nan 8.280 nan 0.000 0.453 8 F N 0.628 120.102 119.950 -0.794 0.000 2.480 8 F HA 0.167 4.688 4.527 -0.010 0.000 0.319 8 F C 1.242 176.957 175.800 -0.141 0.000 1.230 8 F CA 0.242 57.954 58.000 -0.480 0.000 1.285 8 F CB 0.497 39.104 39.000 -0.656 0.000 1.208 8 F HN 0.310 nan 8.300 nan 0.000 0.579 9 S N 2.259 118.040 115.700 0.135 0.000 3.697 9 S HA 0.376 4.840 4.470 -0.010 0.000 0.207 9 S C -0.464 174.214 174.600 0.130 0.000 1.459 9 S CA -0.374 57.900 58.200 0.124 0.000 1.122 9 S CB -1.623 61.630 63.200 0.088 0.000 1.311 9 S HN 0.427 nan 8.310 nan 0.000 0.487 10 I N -2.592 118.095 120.570 0.195 0.000 3.279 10 I HA 0.585 4.749 4.170 -0.010 0.000 0.315 10 I C 0.751 177.042 176.117 0.291 0.000 1.187 10 I CA -1.395 60.024 61.300 0.199 0.000 0.953 10 I CB 1.237 39.345 38.000 0.180 0.000 1.279 10 I HN -0.150 nan 8.210 nan 0.000 0.465 11 R N 1.716 122.352 120.500 0.226 0.000 2.060 11 R HA 0.216 4.551 4.340 -0.010 0.000 0.225 11 R C 1.443 177.881 176.300 0.229 0.000 1.155 11 R CA 1.581 57.799 56.100 0.196 0.000 0.930 11 R CB -0.956 29.421 30.300 0.127 0.000 0.829 11 R HN 1.020 nan 8.270 nan 0.000 0.433 12 G N 0.864 109.835 108.800 0.286 0.000 2.627 12 G HA2 -0.362 3.593 3.960 -0.010 0.000 0.312 12 G HA3 -0.362 3.593 3.960 -0.010 0.000 0.312 12 G C 0.692 175.632 174.900 0.067 0.000 1.299 12 G CA 0.619 45.927 45.100 0.347 0.000 0.989 12 G HN 0.294 nan 8.290 nan 0.000 0.547 13 L N 0.913 122.089 121.223 -0.078 0.000 2.395 13 L HA 0.198 4.533 4.340 -0.010 0.000 0.218 13 L C 3.259 179.833 176.870 -0.494 0.000 1.130 13 L CA 1.322 55.990 54.840 -0.286 0.000 0.826 13 L CB -0.546 41.405 42.059 -0.179 0.000 0.941 13 L HN 0.681 nan 8.230 nan 0.000 0.451 14 A N -0.241 122.075 122.820 -0.840 0.000 2.016 14 A HA -0.152 4.163 4.320 -0.010 0.000 0.217 14 A C 2.152 179.574 177.584 -0.270 0.000 1.162 14 A CA 1.018 52.685 52.037 -0.616 0.000 0.662 14 A CB -0.161 18.434 19.000 -0.675 0.000 0.812 14 A HN 0.294 nan 8.150 nan 0.000 0.450 15 E N 0.482 120.585 120.200 -0.163 0.000 2.110 15 E HA -0.097 4.248 4.350 -0.010 0.000 0.193 15 E C -0.821 175.753 176.600 -0.043 0.000 0.988 15 E CA 1.709 58.089 56.400 -0.034 0.000 0.804 15 E CB -0.859 28.858 29.700 0.028 0.000 0.745 15 E HN 0.429 nan 8.360 nan 0.000 0.458 16 P HA -0.112 nan 4.420 nan 0.000 0.218 16 P C 0.999 178.275 177.300 -0.041 0.000 1.148 16 P CA 1.213 64.325 63.100 0.020 0.000 0.822 16 P CB 0.008 31.732 31.700 0.039 0.000 0.784 17 I N -0.940 119.541 120.570 -0.148 0.000 2.202 17 I HA -0.206 3.958 4.170 -0.010 0.000 0.242 17 I C 2.540 178.448 176.117 -0.349 0.000 1.091 17 I CA 1.357 62.499 61.300 -0.263 0.000 1.368 17 I CB -0.483 37.335 38.000 -0.304 0.000 1.058 17 I HN -0.177 nan 8.210 nan 0.000 0.410 18 R N 0.699 121.025 120.500 -0.290 0.000 2.103 18 R HA -0.171 4.163 4.340 -0.010 0.000 0.242 18 R C 2.339 178.424 176.300 -0.358 0.000 1.142 18 R CA 1.432 57.352 56.100 -0.299 0.000 0.960 18 R CB -0.571 29.719 30.300 -0.017 0.000 0.858 18 R HN 0.340 nan 8.270 nan 0.000 0.439 19 L N -0.493 120.565 121.223 -0.274 0.000 2.046 19 L HA -0.184 4.150 4.340 -0.010 0.000 0.208 19 L C 2.331 178.803 176.870 -0.663 0.000 1.077 19 L CA 1.288 55.939 54.840 -0.314 0.000 0.747 19 L CB -0.483 41.582 42.059 0.010 0.000 0.896 19 L HN 0.142 nan 8.230 nan 0.000 0.432 20 F N 0.606 119.941 119.950 -1.025 0.000 2.065 20 F HA -0.310 4.210 4.527 -0.011 0.000 0.298 20 F C 2.264 177.595 175.800 -0.782 0.000 1.112 20 F CA 1.663 58.895 58.000 -1.280 0.000 1.212 20 F CB -0.030 38.557 39.000 -0.690 0.000 0.975 20 F HN -0.108 nan 8.300 nan 0.000 0.476 21 L N -0.609 120.442 121.223 -0.286 0.000 2.056 21 L HA -0.214 4.121 4.340 -0.010 0.000 0.207 21 L C 2.332 179.051 176.870 -0.252 0.000 1.078 21 L CA 0.883 55.513 54.840 -0.349 0.000 0.749 21 L CB -0.810 40.781 42.059 -0.780 0.000 0.901 21 L HN 0.052 nan 8.230 nan 0.000 0.433 22 V N 0.027 119.786 119.914 -0.258 0.000 2.295 22 V HA -0.323 3.791 4.120 -0.010 0.000 0.246 22 V C 2.162 178.133 176.094 -0.204 0.000 1.049 22 V CA 2.251 64.430 62.300 -0.203 0.000 1.024 22 V CB -0.432 31.140 31.823 -0.418 0.000 0.648 22 V HN 0.481 nan 8.190 nan 0.000 0.447 23 D N -0.850 119.383 120.400 -0.280 0.000 2.144 23 D HA -0.163 4.471 4.640 -0.010 0.000 0.200 23 D C 2.121 178.310 176.300 -0.185 0.000 0.978 23 D CA 0.852 54.739 54.000 -0.189 0.000 0.833 23 D CB -0.005 40.727 40.800 -0.113 0.000 0.961 23 D HN 0.271 nan 8.370 nan 0.000 0.470 24 Q N 0.156 119.782 119.800 -0.291 0.000 2.444 24 Q HA 0.007 4.341 4.340 -0.010 0.000 0.206 24 Q C 0.044 175.940 176.000 -0.174 0.000 0.948 24 Q CA 0.513 56.156 55.803 -0.267 0.000 0.946 24 Q CB 0.149 28.606 28.738 -0.469 0.000 1.027 24 Q HN 0.312 nan 8.270 nan 0.000 0.513 25 D N 0.029 120.346 120.400 -0.138 0.000 2.723 25 D HA -0.192 4.442 4.640 -0.010 0.000 0.236 25 D C -1.023 175.241 176.300 -0.059 0.000 1.138 25 D CA 0.318 54.278 54.000 -0.067 0.000 0.676 25 D CB -1.242 39.542 40.800 -0.026 0.000 1.069 25 D HN 0.297 nan 8.370 nan 0.000 0.430 26 I N 1.139 121.625 120.570 -0.140 0.000 2.291 26 I HA 0.081 4.245 4.170 -0.010 0.000 0.292 26 I C 0.840 176.969 176.117 0.019 0.000 1.064 26 I CA -0.691 60.509 61.300 -0.167 0.000 1.269 26 I CB 0.748 38.439 38.000 -0.515 0.000 1.418 26 I HN -0.230 nan 8.210 nan 0.000 0.485 27 K N 7.379 127.838 120.400 0.099 0.000 2.350 27 K HA 0.374 4.688 4.320 -0.010 0.000 0.279 27 K C -0.569 176.201 176.600 0.283 0.000 1.027 27 K CA 0.001 56.380 56.287 0.154 0.000 0.969 27 K CB 0.627 33.185 32.500 0.096 0.000 0.954 27 K HN 0.490 nan 8.250 nan 0.000 0.474 28 F N -0.795 119.173 119.950 0.030 0.000 2.645 28 F HA 0.523 5.045 4.527 -0.008 0.000 0.310 28 F C -0.672 175.169 175.800 0.069 0.000 1.102 28 F CA -1.543 56.505 58.000 0.081 0.000 0.952 28 F CB 0.601 39.625 39.000 0.039 0.000 1.326 28 F HN 0.268 nan 8.300 nan 0.000 0.456 29 I N 2.394 123.030 120.570 0.110 0.000 2.379 29 I HA 0.116 4.281 4.170 -0.010 0.000 0.290 29 I C -0.352 175.809 176.117 0.073 0.000 1.063 29 I CA 0.116 61.417 61.300 0.002 0.000 1.351 29 I CB 0.293 38.338 38.000 0.075 0.000 1.410 29 I HN 0.513 nan 8.210 nan 0.000 0.505 30 D N 6.108 126.420 120.400 -0.146 0.000 2.483 30 D HA 0.024 4.659 4.640 -0.010 0.000 0.220 30 D C -0.338 176.019 176.300 0.095 0.000 1.173 30 D CA -0.227 53.809 54.000 0.060 0.000 0.964 30 D CB 0.194 40.958 40.800 -0.060 0.000 1.046 30 D HN 0.317 nan 8.370 nan 0.000 0.517 31 D N 2.797 123.287 120.400 0.150 0.000 2.468 31 D HA 0.111 4.745 4.640 -0.010 0.000 0.218 31 D C -0.461 175.894 176.300 0.093 0.000 1.155 31 D CA -0.425 53.642 54.000 0.112 0.000 0.924 31 D CB 0.086 40.970 40.800 0.140 0.000 1.029 31 D HN 0.198 nan 8.370 nan 0.000 0.515 32 R N 3.807 124.351 120.500 0.073 0.000 2.198 32 R HA 0.423 4.757 4.340 -0.010 0.000 0.339 32 R C 0.030 176.351 176.300 0.034 0.000 1.020 32 R CA -0.725 55.411 56.100 0.060 0.000 0.864 32 R CB 0.850 31.199 30.300 0.083 0.000 1.105 32 R HN 0.495 nan 8.270 nan 0.000 0.463 33 I N -0.702 119.857 120.570 -0.019 0.000 2.460 33 I HA 0.649 4.813 4.170 -0.010 0.000 0.298 33 I C 0.131 176.312 176.117 0.106 0.000 0.989 33 I CA -0.956 60.357 61.300 0.022 0.000 1.173 33 I CB 1.859 39.855 38.000 -0.007 0.000 1.338 33 I HN 0.474 nan 8.210 nan 0.000 0.456 34 A N 5.277 128.173 122.820 0.127 0.000 2.407 34 A HA 0.283 4.598 4.320 -0.010 0.000 0.248 34 A C 1.138 178.852 177.584 0.218 0.000 1.082 34 A CA -0.377 51.747 52.037 0.144 0.000 0.785 34 A CB 0.318 19.375 19.000 0.095 0.000 1.020 34 A HN 0.969 nan 8.150 nan 0.000 0.489 35 K N 0.541 121.040 120.400 0.164 0.000 2.059 35 K HA -0.201 4.113 4.320 -0.010 0.000 0.212 35 K C 0.694 177.398 176.600 0.172 0.000 1.050 35 K CA 2.167 58.523 56.287 0.116 0.000 0.927 35 K CB -0.113 32.365 32.500 -0.037 0.000 0.714 35 K HN 0.731 nan 8.250 nan 0.000 0.447 36 D N 0.540 121.012 120.400 0.120 0.000 2.312 36 D HA -0.078 4.556 4.640 -0.010 0.000 0.211 36 D C 0.951 177.328 176.300 0.128 0.000 0.964 36 D CA 0.896 54.959 54.000 0.104 0.000 0.877 36 D CB -0.060 40.779 40.800 0.064 0.000 0.924 36 D HN 0.169 nan 8.370 nan 0.000 0.515 37 D N -0.711 119.788 120.400 0.164 0.000 2.350 37 D HA -0.037 4.597 4.640 -0.010 0.000 0.213 37 D C 1.475 177.905 176.300 0.217 0.000 1.031 37 D CA -0.094 53.998 54.000 0.154 0.000 0.861 37 D CB -0.061 40.819 40.800 0.133 0.000 0.926 37 D HN 0.145 nan 8.370 nan 0.000 0.520 38 F N 1.546 121.575 119.950 0.132 0.000 2.163 38 F HA -0.109 4.412 4.527 -0.009 0.000 0.297 38 F C 2.398 178.280 175.800 0.136 0.000 1.094 38 F CA 0.797 58.887 58.000 0.150 0.000 1.290 38 F CB -0.332 38.830 39.000 0.269 0.000 1.017 38 F HN -0.168 nan 8.300 nan 0.000 0.483 39 S N -0.281 115.410 115.700 -0.016 0.000 2.380 39 S HA -0.248 4.216 4.470 -0.010 0.000 0.229 39 S C 2.342 176.854 174.600 -0.146 0.000 1.043 39 S CA 2.040 60.169 58.200 -0.118 0.000 1.038 39 S CB -0.792 62.404 63.200 -0.006 0.000 0.872 39 S HN 0.630 nan 8.310 nan 0.000 0.456 40 S N 1.156 116.814 115.700 -0.070 0.000 2.447 40 S HA -0.009 4.456 4.470 -0.010 0.000 0.233 40 S C 1.639 176.197 174.600 -0.070 0.000 1.006 40 S CA 0.995 59.165 58.200 -0.050 0.000 0.957 40 S CB -0.739 62.456 63.200 -0.007 0.000 0.773 40 S HN 0.836 nan 8.310 nan 0.000 0.507 41 I N -2.559 117.951 120.570 -0.100 0.000 4.139 41 I HA 0.416 4.581 4.170 -0.010 0.000 0.335 41 I C 1.883 177.950 176.117 -0.084 0.000 1.327 41 I CA -0.385 60.892 61.300 -0.038 0.000 1.112 41 I CB 0.017 38.111 38.000 0.157 0.000 1.058 41 I HN 0.036 nan 8.210 nan 0.000 0.396 42 K N 2.471 122.643 120.400 -0.380 0.000 2.113 42 K HA -0.213 4.102 4.320 -0.010 0.000 0.208 42 K C 2.155 178.743 176.600 -0.020 0.000 1.047 42 K CA 2.282 58.299 56.287 -0.451 0.000 0.928 42 K CB -0.095 32.020 32.500 -0.642 0.000 0.716 42 K HN 0.579 nan 8.250 nan 0.000 0.446 43 S N 0.184 115.833 115.700 -0.085 0.000 2.474 43 S HA -0.124 4.341 4.470 -0.010 0.000 0.235 43 S C 1.600 176.122 174.600 -0.130 0.000 0.997 43 S CA 0.735 58.894 58.200 -0.068 0.000 0.949 43 S CB -0.133 63.023 63.200 -0.074 0.000 0.766 43 S HN 0.421 nan 8.310 nan 0.000 0.517 44 Q N -0.153 119.492 119.800 -0.259 0.000 2.436 44 Q HA 0.163 4.497 4.340 -0.010 0.000 0.209 44 Q C -0.617 174.974 176.000 -0.681 0.000 0.965 44 Q CA 0.496 56.000 55.803 -0.498 0.000 0.910 44 Q CB -0.085 28.232 28.738 -0.701 0.000 0.980 44 Q HN 0.647 nan 8.270 nan 0.000 0.491 45 F N -0.081 119.872 119.950 0.006 0.000 2.421 45 F HA 0.165 4.686 4.527 -0.010 0.000 0.337 45 F C 1.146 176.912 175.800 -0.057 0.000 1.105 45 F CA -0.869 57.138 58.000 0.011 0.000 1.049 45 F CB 1.367 40.438 39.000 0.118 0.000 1.139 45 F HN -0.236 nan 8.300 nan 0.000 0.479 46 Q N 1.420 121.213 119.800 -0.012 0.000 2.170 46 Q HA -0.100 4.234 4.340 -0.010 0.000 0.203 46 Q C 0.707 176.377 176.000 -0.549 0.000 0.976 46 Q CA 1.730 57.340 55.803 -0.323 0.000 0.858 46 Q CB -0.131 28.330 28.738 -0.463 0.000 0.907 46 Q HN 0.671 nan 8.270 nan 0.000 0.433 47 F N -1.708 118.319 119.950 0.129 0.000 2.654 47 F HA 0.370 4.893 4.527 -0.007 0.000 0.303 47 F C 1.135 177.031 175.800 0.159 0.000 1.099 47 F CA -0.019 58.049 58.000 0.114 0.000 1.270 47 F CB 0.932 39.984 39.000 0.086 0.000 1.024 47 F HN 0.063 nan 8.300 nan 0.000 0.548 48 G N 0.854 109.844 108.800 0.316 0.000 2.179 48 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.257 48 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.257 48 G C -0.022 175.180 174.900 0.502 0.000 1.010 48 G CA 0.071 45.381 45.100 0.351 0.000 0.736 48 G HN 0.421 nan 8.290 nan 0.000 0.513 49 Q N -1.460 118.595 119.800 0.425 0.000 2.495 49 Q HA 0.773 5.107 4.340 -0.010 0.000 0.287 49 Q C -0.320 175.670 176.000 -0.017 0.000 1.078 49 Q CA -0.967 54.983 55.803 0.245 0.000 0.793 49 Q CB 2.044 30.902 28.738 0.200 0.000 1.459 49 Q HN 0.242 nan 8.270 nan 0.000 0.422 50 L N 1.437 122.551 121.223 -0.182 0.000 2.319 50 L HA 0.644 4.978 4.340 -0.010 0.000 0.267 50 L C -2.230 174.705 176.870 0.109 0.000 1.011 50 L CA -2.072 52.635 54.840 -0.221 0.000 0.818 50 L CB 1.680 43.395 42.059 -0.574 0.000 1.316 50 L HN 0.418 nan 8.230 nan 0.000 0.432 51 P HA 0.128 nan 4.420 nan 0.000 0.276 51 P C -1.294 175.944 177.300 -0.103 0.000 1.244 51 P CA -0.465 62.620 63.100 -0.025 0.000 0.801 51 P CB 1.612 33.191 31.700 -0.201 0.000 1.006 52 C N 3.377 122.600 119.300 -0.128 0.000 2.441 52 C HA 0.615 5.069 4.460 -0.010 0.000 0.318 52 C C -0.676 174.221 174.990 -0.155 0.000 1.222 52 C CA -0.659 58.274 59.018 -0.142 0.000 1.474 52 C CB -0.109 27.572 27.740 -0.098 0.000 2.125 52 C HN 0.579 nan 8.230 nan 0.000 0.479 53 L N 6.617 127.731 121.223 -0.181 0.000 2.272 53 L HA 0.574 4.908 4.340 -0.010 0.000 0.289 53 L C -1.186 175.575 176.870 -0.182 0.000 1.032 53 L CA 0.028 54.809 54.840 -0.098 0.000 0.810 53 L CB 0.709 42.734 42.059 -0.056 0.000 1.205 53 L HN 0.713 nan 8.230 nan 0.000 0.422 54 Y N 3.452 123.801 120.300 0.082 0.000 2.383 54 Y HA 0.357 4.902 4.550 -0.008 0.000 0.344 54 Y C 0.002 175.921 175.900 0.031 0.000 0.986 54 Y CA -0.432 57.697 58.100 0.047 0.000 1.175 54 Y CB 0.803 39.295 38.460 0.055 0.000 1.152 54 Y HN 0.510 nan 8.280 nan 0.000 0.511 55 D N 3.318 123.772 120.400 0.090 0.000 2.464 55 D HA 0.369 5.003 4.640 -0.010 0.000 0.243 55 D C 0.793 177.044 176.300 -0.082 0.000 1.104 55 D CA 0.611 54.586 54.000 -0.041 0.000 0.883 55 D CB 0.590 41.443 40.800 0.089 0.000 1.050 55 D HN 0.800 nan 8.370 nan 0.000 0.524 56 G N 5.006 113.720 108.800 -0.143 0.000 2.629 56 G HA2 -0.372 3.582 3.960 -0.010 0.000 0.313 56 G HA3 -0.372 3.582 3.960 -0.010 0.000 0.313 56 G C 0.695 175.592 174.900 -0.005 0.000 1.217 56 G CA 0.774 45.828 45.100 -0.077 0.000 0.994 56 G HN 0.612 nan 8.290 nan 0.000 0.549 57 D N 1.129 121.527 120.400 -0.004 0.000 2.328 57 D HA 0.155 4.789 4.640 -0.010 0.000 0.226 57 D C 1.016 177.330 176.300 0.023 0.000 1.066 57 D CA 0.882 54.891 54.000 0.015 0.000 0.861 57 D CB 0.040 40.840 40.800 -0.001 0.000 0.912 57 D HN 0.682 nan 8.370 nan 0.000 0.521 58 Q N 0.649 120.456 119.800 0.011 0.000 2.278 58 Q HA 0.163 4.498 4.340 -0.010 0.000 0.257 58 Q C -0.897 175.087 176.000 -0.028 0.000 0.928 58 Q CA -0.607 55.179 55.803 -0.028 0.000 0.932 58 Q CB 1.100 29.789 28.738 -0.082 0.000 1.221 58 Q HN 0.150 nan 8.270 nan 0.000 0.434 59 Q N 5.294 125.060 119.800 -0.058 0.000 2.372 59 Q HA 0.400 4.734 4.340 -0.010 0.000 0.259 59 Q C -1.373 174.523 176.000 -0.172 0.000 0.993 59 Q CA -0.402 55.308 55.803 -0.154 0.000 0.854 59 Q CB 0.730 29.405 28.738 -0.104 0.000 1.231 59 Q HN 0.664 nan 8.270 nan 0.000 0.462 60 I N 5.295 125.738 120.570 -0.212 0.000 2.411 60 I HA 0.308 4.472 4.170 -0.010 0.000 0.284 60 I C 0.159 176.208 176.117 -0.113 0.000 1.012 60 I CA -0.959 60.246 61.300 -0.158 0.000 1.119 60 I CB 1.432 39.305 38.000 -0.211 0.000 1.261 60 I HN 0.395 nan 8.210 nan 0.000 0.448 61 V N 3.143 123.042 119.914 -0.026 0.000 3.336 61 V HA 0.626 4.741 4.120 -0.010 0.000 0.314 61 V C -0.424 175.702 176.094 0.054 0.000 1.088 61 V CA -0.546 61.777 62.300 0.038 0.000 1.033 61 V CB 1.498 33.412 31.823 0.150 0.000 1.181 61 V HN 0.827 nan 8.190 nan 0.000 0.449 62 Q N 0.440 120.276 119.800 0.059 0.000 2.344 62 Q HA -0.131 4.204 4.340 -0.010 0.000 0.269 62 Q C 1.097 177.075 176.000 -0.038 0.000 1.142 62 Q CA 0.795 56.610 55.803 0.020 0.000 0.604 62 Q CB -1.523 27.236 28.738 0.035 0.000 0.724 62 Q HN 1.555 nan 8.270 nan 0.000 0.319 63 S N 0.795 116.460 115.700 -0.059 0.000 2.374 63 S HA -0.181 4.283 4.470 -0.010 0.000 0.227 63 S C 1.660 176.203 174.600 -0.095 0.000 1.037 63 S CA 1.692 59.832 58.200 -0.100 0.000 1.024 63 S CB -0.205 62.925 63.200 -0.116 0.000 0.861 63 S HN 0.820 nan 8.310 nan 0.000 0.456 64 G N 1.230 109.993 108.800 -0.062 0.000 2.408 64 G HA2 0.162 4.117 3.960 -0.010 0.000 0.217 64 G HA3 0.162 4.117 3.960 -0.010 0.000 0.217 64 G C 1.647 176.486 174.900 -0.102 0.000 1.150 64 G CA 0.716 45.779 45.100 -0.061 0.000 0.776 64 G HN 0.801 nan 8.290 nan 0.000 0.542 65 A N 0.655 123.432 122.820 -0.072 0.000 1.930 65 A HA 0.126 4.440 4.320 -0.010 0.000 0.217 65 A C 2.360 179.891 177.584 -0.088 0.000 1.175 65 A CA 1.010 53.008 52.037 -0.066 0.000 0.627 65 A CB -0.283 18.700 19.000 -0.028 0.000 0.815 65 A HN 0.367 nan 8.150 nan 0.000 0.443 66 I N -0.939 119.565 120.570 -0.111 0.000 2.142 66 I HA -0.227 3.937 4.170 -0.010 0.000 0.240 66 I C 2.366 178.359 176.117 -0.207 0.000 1.078 66 I CA 0.901 62.122 61.300 -0.132 0.000 1.343 66 I CB -0.292 37.615 38.000 -0.155 0.000 1.046 66 I HN 0.252 nan 8.210 nan 0.000 0.405 67 L N 0.787 121.847 121.223 -0.272 0.000 2.046 67 L HA -0.185 4.149 4.340 -0.010 0.000 0.208 67 L C 2.605 179.147 176.870 -0.547 0.000 1.077 67 L CA 1.846 56.441 54.840 -0.409 0.000 0.747 67 L CB -0.818 41.071 42.059 -0.282 0.000 0.896 67 L HN 0.123 nan 8.230 nan 0.000 0.432 68 R N -2.021 118.178 120.500 -0.502 0.000 2.115 68 R HA -0.190 4.145 4.340 -0.010 0.000 0.230 68 R C 2.222 178.405 176.300 -0.194 0.000 1.111 68 R CA 1.215 57.040 56.100 -0.460 0.000 0.976 68 R CB -0.476 29.650 30.300 -0.290 0.000 0.870 68 R HN 0.512 nan 8.270 nan 0.000 0.445 69 H N 0.909 119.856 119.070 -0.204 0.000 2.321 69 H HA -0.048 4.502 4.556 -0.010 0.000 0.300 69 H C 1.882 177.152 175.328 -0.098 0.000 1.087 69 H CA 1.617 57.597 56.048 -0.113 0.000 1.319 69 H CB -0.178 29.530 29.762 -0.089 0.000 1.379 69 H HN 0.044 nan 8.280 nan 0.000 0.501 70 L N -0.091 120.945 121.223 -0.312 0.000 2.046 70 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 70 L C 2.889 179.686 176.870 -0.122 0.000 1.077 70 L CA 0.995 55.585 54.840 -0.417 0.000 0.747 70 L CB -0.722 40.772 42.059 -0.941 0.000 0.896 70 L HN 0.497 nan 8.230 nan 0.000 0.432 71 A N 0.126 122.892 122.820 -0.090 0.000 1.883 71 A HA -0.227 4.087 4.320 -0.010 0.000 0.217 71 A C 2.389 180.080 177.584 0.178 0.000 1.186 71 A CA 1.637 53.829 52.037 0.257 0.000 0.624 71 A CB -0.488 18.636 19.000 0.206 0.000 0.822 71 A HN 0.324 nan 8.150 nan 0.000 0.444 72 R N -0.521 120.001 120.500 0.037 0.000 2.081 72 R HA -0.089 4.245 4.340 -0.010 0.000 0.235 72 R C 2.272 178.576 176.300 0.008 0.000 1.131 72 R CA 1.593 57.708 56.100 0.025 0.000 0.960 72 R CB -0.275 30.020 30.300 -0.008 0.000 0.856 72 R HN 0.480 nan 8.270 nan 0.000 0.436 73 K N -0.576 119.797 120.400 -0.044 0.000 2.097 73 K HA -0.147 4.167 4.320 -0.010 0.000 0.206 73 K C 0.935 177.503 176.600 -0.054 0.000 1.049 73 K CA 1.290 57.547 56.287 -0.048 0.000 0.933 73 K CB 0.075 32.552 32.500 -0.038 0.000 0.717 73 K HN 0.197 nan 8.250 nan 0.000 0.442 74 Y N 0.315 120.656 120.300 0.069 0.000 2.555 74 Y HA 0.150 4.694 4.550 -0.010 0.000 0.259 74 Y C 0.119 176.071 175.900 0.087 0.000 1.179 74 Y CA -0.354 57.808 58.100 0.103 0.000 1.230 74 Y CB -0.031 38.540 38.460 0.184 0.000 1.146 74 Y HN 0.148 nan 8.280 nan 0.000 0.526 75 N N 0.422 119.211 118.700 0.149 0.000 2.754 75 N HA -0.218 4.516 4.740 -0.010 0.000 0.248 75 N C -0.500 175.093 175.510 0.139 0.000 1.093 75 N CA 0.051 53.166 53.050 0.109 0.000 0.699 75 N CB -0.855 37.662 38.487 0.051 0.000 1.016 75 N HN 0.203 nan 8.380 nan 0.000 0.552 76 L N 0.530 121.885 121.223 0.222 0.000 3.017 76 L HA 0.257 4.591 4.340 -0.010 0.000 0.255 76 L C 1.129 178.187 176.870 0.313 0.000 1.247 76 L CA 0.298 55.277 54.840 0.232 0.000 1.038 76 L CB 0.079 42.300 42.059 0.270 0.000 1.380 76 L HN 0.247 nan 8.230 nan 0.000 0.548 77 N N 0.093 118.944 118.700 0.251 0.000 2.275 77 N HA 0.281 5.016 4.740 -0.010 0.000 0.236 77 N C 0.433 176.046 175.510 0.171 0.000 1.154 77 N CA 0.509 53.726 53.050 0.279 0.000 0.866 77 N CB 0.575 39.194 38.487 0.220 0.000 1.093 77 N HN 0.327 nan 8.380 nan 0.000 0.515 78 G N 0.993 109.862 108.800 0.115 0.000 2.781 78 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.683 78 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.683 78 G C -0.074 174.866 174.900 0.067 0.000 1.390 78 G CA -0.492 44.655 45.100 0.079 0.000 0.850 78 G HN 0.410 nan 8.290 nan 0.000 0.557 79 E N 0.325 120.554 120.200 0.048 0.000 2.460 79 E HA 0.073 4.417 4.350 -0.010 0.000 0.200 79 E C 1.137 177.758 176.600 0.035 0.000 1.011 79 E CA 0.685 57.107 56.400 0.036 0.000 0.912 79 E CB 0.168 29.882 29.700 0.023 0.000 0.953 79 E HN 0.671 nan 8.360 nan 0.000 0.494 80 N N -0.471 118.253 118.700 0.041 0.000 2.934 80 N HA 0.035 4.769 4.740 -0.010 0.000 0.253 80 N C 0.406 175.946 175.510 0.049 0.000 1.466 80 N CA -0.387 52.686 53.050 0.038 0.000 0.858 80 N CB 1.458 39.961 38.487 0.025 0.000 1.459 80 N HN -0.266 nan 8.380 nan 0.000 0.532 81 E N 0.890 121.117 120.200 0.045 0.000 2.085 81 E HA -0.104 4.241 4.350 -0.010 0.000 0.194 81 E C 1.700 178.338 176.600 0.064 0.000 0.994 81 E CA 1.941 58.373 56.400 0.054 0.000 0.801 81 E CB -0.172 29.554 29.700 0.043 0.000 0.743 81 E HN 0.645 nan 8.360 nan 0.000 0.453 82 M N -0.032 119.600 119.600 0.053 0.000 2.159 82 M HA -0.126 4.349 4.480 -0.010 0.000 0.263 82 M C 2.105 178.462 176.300 0.095 0.000 1.063 82 M CA 1.670 57.006 55.300 0.060 0.000 1.110 82 M CB -0.103 32.512 32.600 0.026 0.000 1.374 82 M HN 0.136 nan 8.290 nan 0.000 0.411 83 E N -0.796 119.454 120.200 0.083 0.000 2.072 83 E HA -0.139 4.206 4.350 -0.010 0.000 0.191 83 E C 1.921 178.608 176.600 0.144 0.000 0.985 83 E CA 1.652 58.124 56.400 0.119 0.000 0.801 83 E CB -0.145 29.600 29.700 0.076 0.000 0.750 83 E HN 0.478 nan 8.360 nan 0.000 0.452 84 T N 0.686 115.311 114.554 0.118 0.000 2.720 84 T HA -0.155 4.189 4.350 -0.010 0.000 0.268 84 T C 2.031 176.814 174.700 0.139 0.000 1.037 84 T CA 1.770 63.950 62.100 0.133 0.000 1.144 84 T CB -0.421 68.518 68.868 0.119 0.000 0.864 84 T HN 0.170 nan 8.240 nan 0.000 0.444 85 T N 0.679 115.311 114.554 0.131 0.000 2.777 85 T HA -0.071 4.273 4.350 -0.010 0.000 0.266 85 T C 1.577 176.367 174.700 0.150 0.000 1.040 85 T CA 1.125 63.302 62.100 0.127 0.000 1.141 85 T CB -0.496 68.439 68.868 0.112 0.000 0.868 85 T HN 0.529 nan 8.240 nan 0.000 0.444 86 Y N 2.427 122.758 120.300 0.051 0.000 2.145 86 Y HA -0.164 4.374 4.550 -0.020 0.000 0.286 86 Y C 2.188 178.133 175.900 0.076 0.000 1.145 86 Y CA 1.454 59.591 58.100 0.061 0.000 1.148 86 Y CB -0.331 38.158 38.460 0.048 0.000 0.981 86 Y HN 0.302 nan 8.280 nan 0.000 0.507 87 I N -1.926 118.601 120.570 -0.073 0.000 2.394 87 I HA -0.186 3.978 4.170 -0.010 0.000 0.251 87 I C 2.023 178.015 176.117 -0.208 0.000 1.136 87 I CA 1.931 63.067 61.300 -0.274 0.000 1.425 87 I CB -0.625 37.172 38.000 -0.337 0.000 1.079 87 I HN 0.191 nan 8.210 nan 0.000 0.425 88 D N 1.475 121.868 120.400 -0.012 0.000 2.084 88 D HA -0.258 4.376 4.640 -0.010 0.000 0.196 88 D C 2.277 178.615 176.300 0.063 0.000 0.985 88 D CA 1.893 55.966 54.000 0.121 0.000 0.826 88 D CB -0.201 40.701 40.800 0.170 0.000 0.978 88 D HN 0.426 nan 8.370 nan 0.000 0.456 89 M N -0.904 118.708 119.600 0.020 0.000 2.082 89 M HA -0.203 4.271 4.480 -0.010 0.000 0.258 89 M C 2.175 178.453 176.300 -0.038 0.000 1.069 89 M CA 1.422 56.717 55.300 -0.007 0.000 1.102 89 M CB -0.362 32.234 32.600 -0.007 0.000 1.336 89 M HN 0.083 nan 8.290 nan 0.000 0.404 90 F N -0.169 119.625 119.950 -0.259 0.000 2.102 90 F HA -0.315 4.211 4.527 -0.001 0.000 0.298 90 F C 2.687 178.441 175.800 -0.077 0.000 1.105 90 F CA 1.720 59.579 58.000 -0.234 0.000 1.239 90 F CB -0.424 38.290 39.000 -0.477 0.000 0.991 90 F HN 0.353 nan 8.300 nan 0.000 0.474 91 C N 0.799 120.203 119.300 0.173 0.000 2.425 91 C HA -0.154 4.301 4.460 -0.010 0.000 0.277 91 C C 2.823 177.903 174.990 0.150 0.000 1.280 91 C CA 1.342 60.451 59.018 0.151 0.000 1.744 91 C CB -1.139 26.686 27.740 0.141 0.000 1.989 91 C HN 0.461 nan 8.230 nan 0.000 0.491 92 E N 0.229 120.500 120.200 0.117 0.000 2.110 92 E HA -0.088 4.256 4.350 -0.010 0.000 0.193 92 E C 2.341 178.997 176.600 0.093 0.000 0.988 92 E CA 1.515 57.971 56.400 0.092 0.000 0.804 92 E CB -0.881 28.855 29.700 0.061 0.000 0.745 92 E HN 0.782 nan 8.360 nan 0.000 0.458 93 G N 1.063 109.911 108.800 0.080 0.000 2.422 93 G HA2 -0.214 3.741 3.960 -0.010 0.000 0.218 93 G HA3 -0.214 3.741 3.960 -0.010 0.000 0.218 93 G C 1.847 176.948 174.900 0.335 0.000 1.146 93 G CA 0.922 46.081 45.100 0.098 0.000 0.769 93 G HN 0.185 nan 8.290 nan 0.000 0.547 94 V N 0.665 120.772 119.914 0.322 0.000 2.343 94 V HA -0.185 3.929 4.120 -0.010 0.000 0.247 94 V C 2.916 179.119 176.094 0.181 0.000 1.051 94 V CA 2.073 64.478 62.300 0.175 0.000 1.036 94 V CB -0.486 31.361 31.823 0.040 0.000 0.654 94 V HN 0.318 nan 8.190 nan 0.000 0.451 95 R N -0.114 120.483 120.500 0.162 0.000 2.096 95 R HA -0.153 4.181 4.340 -0.010 0.000 0.235 95 R C 2.078 178.498 176.300 0.200 0.000 1.127 95 R CA 1.613 57.812 56.100 0.166 0.000 0.968 95 R CB -0.407 29.962 30.300 0.116 0.000 0.861 95 R HN 0.509 nan 8.270 nan 0.000 0.440 96 D N 0.676 121.178 120.400 0.170 0.000 2.117 96 D HA -0.149 4.486 4.640 -0.010 0.000 0.197 96 D C 1.797 178.215 176.300 0.197 0.000 0.987 96 D CA 0.854 54.944 54.000 0.150 0.000 0.829 96 D CB -0.159 40.697 40.800 0.094 0.000 0.961 96 D HN 0.045 nan 8.370 nan 0.000 0.460 97 L N 0.364 121.735 121.223 0.247 0.000 2.046 97 L HA -0.165 4.169 4.340 -0.010 0.000 0.208 97 L C 2.127 179.203 176.870 0.343 0.000 1.077 97 L CA 1.864 56.870 54.840 0.276 0.000 0.747 97 L CB -0.791 41.421 42.059 0.256 0.000 0.896 97 L HN 0.060 nan 8.230 nan 0.000 0.432 98 H N -1.625 117.586 119.070 0.235 0.000 2.421 98 H HA -0.095 4.454 4.556 -0.011 0.000 0.298 98 H C 2.095 177.591 175.328 0.281 0.000 1.087 98 H CA 1.763 57.975 56.048 0.273 0.000 1.330 98 H CB -0.015 29.854 29.762 0.179 0.000 1.388 98 H HN 0.209 nan 8.280 nan 0.000 0.526 99 V N 0.535 120.593 119.914 0.240 0.000 2.343 99 V HA -0.244 3.871 4.120 -0.010 0.000 0.247 99 V C 2.217 178.382 176.094 0.117 0.000 1.051 99 V CA 2.095 64.485 62.300 0.149 0.000 1.036 99 V CB -0.310 31.592 31.823 0.131 0.000 0.654 99 V HN 0.432 nan 8.190 nan 0.000 0.451 100 K N -0.877 119.630 120.400 0.179 0.000 2.026 100 K HA -0.210 4.104 4.320 -0.010 0.000 0.208 100 K C 2.210 178.865 176.600 0.092 0.000 1.048 100 K CA 1.984 58.389 56.287 0.198 0.000 0.929 100 K CB -0.438 32.268 32.500 0.344 0.000 0.713 100 K HN 0.554 nan 8.250 nan 0.000 0.439 101 Y N 2.371 122.680 120.300 0.015 0.000 2.128 101 Y HA -0.295 4.249 4.550 -0.010 0.000 0.284 101 Y C 2.505 178.235 175.900 -0.284 0.000 1.154 101 Y CA 2.360 60.320 58.100 -0.233 0.000 1.149 101 Y CB -0.724 37.699 38.460 -0.061 0.000 0.976 101 Y HN 0.174 nan 8.280 nan 0.000 0.505 102 T N -1.025 113.394 114.554 -0.224 0.000 2.867 102 T HA -0.148 4.196 4.350 -0.010 0.000 0.268 102 T C 2.094 176.767 174.700 -0.045 0.000 1.057 102 T CA 1.130 63.133 62.100 -0.161 0.000 1.136 102 T CB -0.452 68.447 68.868 0.053 0.000 0.874 102 T HN 0.334 nan 8.240 nan 0.000 0.466 103 R N 0.557 121.021 120.500 -0.060 0.000 2.081 103 R HA -0.027 4.307 4.340 -0.010 0.000 0.235 103 R C 2.455 178.699 176.300 -0.095 0.000 1.131 103 R CA 1.424 57.506 56.100 -0.030 0.000 0.960 103 R CB -0.612 29.683 30.300 -0.010 0.000 0.856 103 R HN 0.428 nan 8.270 nan 0.000 0.436 104 M N 0.747 120.210 119.600 -0.227 0.000 2.086 104 M HA -0.167 4.308 4.480 -0.010 0.000 0.261 104 M C 1.998 178.149 176.300 -0.249 0.000 1.067 104 M CA 1.530 56.662 55.300 -0.281 0.000 1.116 104 M CB -0.482 31.803 32.600 -0.526 0.000 1.348 104 M HN 0.096 nan 8.290 nan 0.000 0.407 105 I N -0.115 120.203 120.570 -0.420 0.000 2.163 105 I HA -0.311 3.854 4.170 -0.010 0.000 0.243 105 I C 2.173 178.045 176.117 -0.408 0.000 1.085 105 I CA 1.774 62.789 61.300 -0.475 0.000 1.347 105 I CB -1.556 35.923 38.000 -0.868 0.000 1.044 105 I HN 0.319 nan 8.210 nan 0.000 0.408 106 Y N -1.088 119.099 120.300 -0.188 0.000 2.503 106 Y HA 0.057 4.601 4.550 -0.010 0.000 0.278 106 Y C 2.294 178.140 175.900 -0.090 0.000 1.111 106 Y CA 0.430 58.448 58.100 -0.136 0.000 1.270 106 Y CB 0.116 38.502 38.460 -0.124 0.000 1.063 106 Y HN 0.018 nan 8.280 nan 0.000 0.548 107 M N -1.881 117.747 119.600 0.047 0.000 2.449 107 M HA 0.401 4.875 4.480 -0.010 0.000 0.262 107 M C 0.822 177.126 176.300 0.007 0.000 1.152 107 M CA 0.475 55.791 55.300 0.026 0.000 1.104 107 M CB 0.215 32.825 32.600 0.017 0.000 1.416 107 M HN 0.061 nan 8.290 nan 0.000 0.519 108 A N -1.270 121.546 122.820 -0.006 0.000 2.758 108 A HA 0.230 4.545 4.320 -0.010 0.000 0.223 108 A C 0.664 178.239 177.584 -0.015 0.000 0.877 108 A CA -0.440 51.591 52.037 -0.011 0.000 1.152 108 A CB -0.701 18.285 19.000 -0.024 0.000 1.239 108 A HN 0.280 nan 8.150 nan 0.000 0.470 109 Y N 1.136 121.358 120.300 -0.129 0.000 2.224 109 Y HA -0.156 4.388 4.550 -0.010 0.000 0.289 109 Y C 1.766 177.610 175.900 -0.094 0.000 1.146 109 Y CA 2.674 60.685 58.100 -0.149 0.000 1.182 109 Y CB 0.267 38.618 38.460 -0.182 0.000 0.983 109 Y HN 0.461 nan 8.280 nan 0.000 0.524 110 E N -1.202 119.007 120.200 0.015 0.000 2.285 110 E HA -0.070 4.275 4.350 -0.010 0.000 0.194 110 E C 1.908 178.458 176.600 -0.084 0.000 0.997 110 E CA 1.570 57.950 56.400 -0.033 0.000 0.845 110 E CB -0.139 29.581 29.700 0.032 0.000 0.782 110 E HN 0.602 nan 8.360 nan 0.000 0.491 111 T N -3.526 110.983 114.554 -0.074 0.000 2.975 111 T HA 0.209 4.553 4.350 -0.010 0.000 0.257 111 T C 1.131 175.793 174.700 -0.063 0.000 1.003 111 T CA -0.250 61.815 62.100 -0.059 0.000 0.932 111 T CB 0.235 69.086 68.868 -0.029 0.000 1.087 111 T HN -0.017 nan 8.240 nan 0.000 0.512 112 E N 0.522 120.671 120.200 -0.087 0.000 2.601 112 E HA 0.231 4.575 4.350 -0.010 0.000 0.219 112 E C 1.543 178.107 176.600 -0.060 0.000 0.964 112 E CA -0.262 56.109 56.400 -0.049 0.000 1.050 112 E CB 0.560 30.245 29.700 -0.025 0.000 1.068 112 E HN 0.389 nan 8.360 nan 0.000 0.496 113 K N 1.645 121.934 120.400 -0.185 0.000 2.032 113 K HA -0.194 4.120 4.320 -0.010 0.000 0.209 113 K C 1.226 177.811 176.600 -0.026 0.000 1.048 113 K CA 1.785 57.951 56.287 -0.203 0.000 0.927 113 K CB 0.166 32.351 32.500 -0.526 0.000 0.712 113 K HN -0.068 nan 8.250 nan 0.000 0.441 114 D N -0.055 120.315 120.400 -0.052 0.000 2.123 114 D HA -0.054 4.580 4.640 -0.010 0.000 0.200 114 D C -0.927 175.396 176.300 0.039 0.000 0.976 114 D CA 0.888 54.887 54.000 -0.001 0.000 0.831 114 D CB -1.276 39.510 40.800 -0.023 0.000 0.974 114 D HN 0.279 nan 8.370 nan 0.000 0.469 115 P HA -0.141 nan 4.420 nan 0.000 0.217 115 P C 1.450 178.808 177.300 0.097 0.000 1.150 115 P CA 0.910 64.043 63.100 0.055 0.000 0.832 115 P CB -0.144 31.584 31.700 0.046 0.000 0.787 116 Y N 0.310 120.612 120.300 0.004 0.000 2.114 116 Y HA -0.193 4.351 4.550 -0.010 0.000 0.284 116 Y C 2.160 178.099 175.900 0.066 0.000 1.143 116 Y CA 1.508 59.630 58.100 0.037 0.000 1.135 116 Y CB -0.823 37.658 38.460 0.034 0.000 0.980 116 Y HN -0.223 nan 8.280 nan 0.000 0.499 117 I N 0.475 121.139 120.570 0.157 0.000 2.208 117 I HA -0.347 3.817 4.170 -0.010 0.000 0.245 117 I C 2.585 178.713 176.117 0.018 0.000 1.097 117 I CA 1.952 63.303 61.300 0.084 0.000 1.363 117 I CB -0.406 37.674 38.000 0.133 0.000 1.051 117 I HN 0.229 nan 8.210 nan 0.000 0.413 118 K N 0.134 120.548 120.400 0.023 0.000 2.076 118 K HA -0.047 4.267 4.320 -0.010 0.000 0.204 118 K C 1.908 178.506 176.600 -0.003 0.000 1.051 118 K CA 1.468 57.764 56.287 0.015 0.000 0.949 118 K CB 0.224 32.735 32.500 0.018 0.000 0.726 118 K HN 0.144 nan 8.250 nan 0.000 0.443 119 S N -0.215 115.474 115.700 -0.018 0.000 2.554 119 S HA 0.183 4.647 4.470 -0.010 0.000 0.227 119 S C 1.420 175.992 174.600 -0.048 0.000 1.050 119 S CA -0.345 57.844 58.200 -0.019 0.000 0.927 119 S CB 0.465 63.664 63.200 -0.000 0.000 0.859 119 S HN 0.161 nan 8.310 nan 0.000 0.494 120 I N 0.782 121.283 120.570 -0.115 0.000 2.899 120 I HA 0.189 4.353 4.170 -0.010 0.000 0.257 120 I C 2.006 177.969 176.117 -0.257 0.000 1.115 120 I CA 0.526 61.726 61.300 -0.167 0.000 1.451 120 I CB -1.184 36.711 38.000 -0.176 0.000 1.251 120 I HN 0.226 nan 8.210 nan 0.000 0.456 121 L N 2.655 123.615 121.223 -0.438 0.000 2.012 121 L HA -0.078 4.257 4.340 -0.010 0.000 0.210 121 L C -0.621 176.160 176.870 -0.149 0.000 1.073 121 L CA 2.512 57.128 54.840 -0.373 0.000 0.748 121 L CB -1.895 39.951 42.059 -0.354 0.000 0.891 121 L HN 0.045 nan 8.230 nan 0.000 0.431 122 P HA -0.109 nan 4.420 nan 0.000 0.215 122 P C 1.617 178.956 177.300 0.066 0.000 1.157 122 P CA 1.847 65.028 63.100 0.134 0.000 0.868 122 P CB -0.404 31.396 31.700 0.166 0.000 0.788 123 G N -0.208 108.592 108.800 -0.001 0.000 2.432 123 G HA2 -0.220 3.735 3.960 -0.010 0.000 0.219 123 G HA3 -0.220 3.735 3.960 -0.010 0.000 0.219 123 G C 1.482 176.314 174.900 -0.114 0.000 1.135 123 G CA 0.592 45.672 45.100 -0.033 0.000 0.767 123 G HN 0.193 nan 8.290 nan 0.000 0.550 124 E N 0.519 120.637 120.200 -0.137 0.000 2.072 124 E HA 0.013 4.358 4.350 -0.010 0.000 0.190 124 E C 2.703 179.192 176.600 -0.185 0.000 0.982 124 E CA 0.335 56.640 56.400 -0.159 0.000 0.803 124 E CB -0.422 29.225 29.700 -0.088 0.000 0.755 124 E HN 0.436 nan 8.360 nan 0.000 0.453 125 L N 0.591 121.660 121.223 -0.257 0.000 2.083 125 L HA -0.121 4.213 4.340 -0.010 0.000 0.209 125 L C 2.483 178.981 176.870 -0.620 0.000 1.083 125 L CA 1.000 55.576 54.840 -0.440 0.000 0.752 125 L CB -0.558 40.966 42.059 -0.891 0.000 0.899 125 L HN 0.050 nan 8.230 nan 0.000 0.433 126 A N 0.323 122.823 122.820 -0.532 0.000 1.940 126 A HA -0.238 4.076 4.320 -0.010 0.000 0.219 126 A C 2.318 179.801 177.584 -0.169 0.000 1.176 126 A CA 1.755 53.680 52.037 -0.187 0.000 0.631 126 A CB -0.333 18.711 19.000 0.074 0.000 0.814 126 A HN 0.344 nan 8.150 nan 0.000 0.446 127 K N -1.233 118.995 120.400 -0.287 0.000 2.057 127 K HA -0.093 4.221 4.320 -0.010 0.000 0.207 127 K C 1.584 177.912 176.600 -0.453 0.000 1.049 127 K CA 1.682 57.733 56.287 -0.393 0.000 0.931 127 K CB -0.359 31.800 32.500 -0.568 0.000 0.714 127 K HN 0.564 nan 8.250 nan 0.000 0.440 128 F N 1.069 120.866 119.950 -0.254 0.000 2.146 128 F HA -0.149 4.379 4.527 0.000 0.000 0.298 128 F C 2.507 178.248 175.800 -0.099 0.000 1.096 128 F CA 0.976 58.836 58.000 -0.233 0.000 1.275 128 F CB -0.188 38.694 39.000 -0.196 0.000 1.008 128 F HN 0.054 nan 8.300 nan 0.000 0.480 129 E N 1.185 121.421 120.200 0.061 0.000 2.085 129 E HA -0.244 4.100 4.350 -0.010 0.000 0.194 129 E C 2.088 178.746 176.600 0.096 0.000 0.994 129 E CA 1.576 58.041 56.400 0.108 0.000 0.801 129 E CB -0.181 29.631 29.700 0.187 0.000 0.743 129 E HN 0.287 nan 8.360 nan 0.000 0.453 130 K N -0.186 120.238 120.400 0.039 0.000 2.025 130 K HA -0.078 4.237 4.320 -0.010 0.000 0.207 130 K C 2.226 178.847 176.600 0.035 0.000 1.049 130 K CA 1.241 57.542 56.287 0.024 0.000 0.933 130 K CB -0.227 32.262 32.500 -0.018 0.000 0.714 130 K HN 0.250 nan 8.250 nan 0.000 0.438 131 L N 1.019 122.244 121.223 0.004 0.000 2.109 131 L HA -0.120 4.214 4.340 -0.010 0.000 0.207 131 L C 2.316 179.351 176.870 0.275 0.000 1.086 131 L CA 0.655 55.531 54.840 0.061 0.000 0.760 131 L CB -0.228 41.723 42.059 -0.180 0.000 0.910 131 L HN 0.300 nan 8.230 nan 0.000 0.437 132 L N 0.513 121.927 121.223 0.319 0.000 2.127 132 L HA -0.167 4.167 4.340 -0.010 0.000 0.211 132 L C 2.522 179.499 176.870 0.177 0.000 1.089 132 L CA 1.938 56.968 54.840 0.315 0.000 0.757 132 L CB -0.705 41.463 42.059 0.181 0.000 0.899 132 L HN 0.205 nan 8.230 nan 0.000 0.434 133 A N -1.335 121.563 122.820 0.131 0.000 2.125 133 A HA -0.202 4.112 4.320 -0.010 0.000 0.219 133 A C 2.268 179.887 177.584 0.058 0.000 1.156 133 A CA 1.838 53.924 52.037 0.082 0.000 0.671 133 A CB -1.248 17.791 19.000 0.066 0.000 0.794 133 A HN 0.653 nan 8.150 nan 0.000 0.459 134 T N -2.644 111.954 114.554 0.072 0.000 3.035 134 T HA 0.071 4.415 4.350 -0.010 0.000 0.268 134 T C 0.849 175.514 174.700 -0.059 0.000 1.109 134 T CA 0.470 62.568 62.100 -0.004 0.000 1.119 134 T CB -0.126 68.720 68.868 -0.037 0.000 0.900 134 T HN 0.464 nan 8.240 nan 0.000 0.503 135 R N -0.020 120.465 120.500 -0.025 0.000 2.561 135 R HA 0.538 4.872 4.340 -0.010 0.000 0.297 135 R C 0.746 177.044 176.300 -0.004 0.000 0.969 135 R CA -0.338 55.735 56.100 -0.045 0.000 0.879 135 R CB 1.673 31.932 30.300 -0.068 0.000 1.178 135 R HN 0.238 nan 8.270 nan 0.000 0.445 136 G N 2.569 111.363 108.800 -0.010 0.000 2.203 136 G HA2 -0.362 3.592 3.960 -0.010 0.000 0.263 136 G HA3 -0.362 3.592 3.960 -0.010 0.000 0.263 136 G C 0.284 175.193 174.900 0.015 0.000 1.012 136 G CA 0.480 45.581 45.100 0.002 0.000 0.749 136 G HN 0.919 nan 8.290 nan 0.000 0.512 137 N N -1.796 116.912 118.700 0.014 0.000 2.753 137 N HA -0.257 4.477 4.740 -0.010 0.000 0.251 137 N C 1.671 177.207 175.510 0.043 0.000 1.097 137 N CA 2.307 55.372 53.050 0.025 0.000 0.786 137 N CB -1.306 37.194 38.487 0.022 0.000 1.137 137 N HN 2.222 nan 8.380 nan 0.000 0.566 138 G N -0.028 108.802 108.800 0.049 0.000 2.168 138 G HA2 -0.377 3.577 3.960 -0.010 0.000 0.257 138 G HA3 -0.377 3.577 3.960 -0.010 0.000 0.257 138 G C 0.824 175.771 174.900 0.078 0.000 0.997 138 G CA 0.783 45.923 45.100 0.066 0.000 0.708 138 G HN 0.550 nan 8.290 nan 0.000 0.520 139 R N -0.729 119.810 120.500 0.064 0.000 2.334 139 R HA 0.203 4.537 4.340 -0.010 0.000 0.216 139 R C 1.322 177.661 176.300 0.063 0.000 0.905 139 R CA 0.649 56.788 56.100 0.065 0.000 1.064 139 R CB 0.213 30.538 30.300 0.042 0.000 1.046 139 R HN 0.636 nan 8.270 nan 0.000 0.508 140 N N -0.697 118.045 118.700 0.070 0.000 2.356 140 N HA 0.299 5.033 4.740 -0.010 0.000 0.110 140 N C -0.562 175.024 175.510 0.125 0.000 1.739 140 N CA -0.477 52.607 53.050 0.057 0.000 1.227 140 N CB 0.688 39.184 38.487 0.015 0.000 1.075 140 N HN -0.190 nan 8.380 nan 0.000 0.322 141 L N 0.997 122.267 121.223 0.078 0.000 2.421 141 L HA 0.431 4.766 4.340 -0.010 0.000 0.267 141 L C 1.289 178.159 176.870 -0.001 0.000 1.036 141 L CA -0.676 54.233 54.840 0.116 0.000 0.829 141 L CB 0.988 43.051 42.059 0.007 0.000 1.437 141 L HN 0.458 nan 8.230 nan 0.000 0.488 142 I N 0.159 120.654 120.570 -0.125 0.000 2.286 142 I HA -0.244 3.920 4.170 -0.010 0.000 0.248 142 I C 1.823 177.929 176.117 -0.018 0.000 1.115 142 I CA 1.630 62.782 61.300 -0.247 0.000 1.392 142 I CB 0.008 37.653 38.000 -0.592 0.000 1.065 142 I HN 0.446 nan 8.210 nan 0.000 0.418 143 L N -0.300 120.909 121.223 -0.023 0.000 2.592 143 L HA 0.236 4.571 4.340 -0.010 0.000 0.227 143 L C 1.297 178.164 176.870 -0.005 0.000 1.127 143 L CA 0.404 55.255 54.840 0.019 0.000 0.884 143 L CB -0.168 41.895 42.059 0.007 0.000 1.065 143 L HN 0.514 nan 8.230 nan 0.000 0.457 144 G N 0.368 109.163 108.800 -0.008 0.000 3.050 144 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.234 144 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.234 144 G C 0.211 175.102 174.900 -0.015 0.000 1.521 144 G CA 0.103 45.198 45.100 -0.008 0.000 1.090 144 G HN 0.156 nan 8.290 nan 0.000 0.556 145 D N 1.878 122.266 120.400 -0.020 0.000 2.348 145 D HA 0.217 4.851 4.640 -0.010 0.000 0.211 145 D C 0.905 177.182 176.300 -0.038 0.000 0.998 145 D CA 0.870 54.854 54.000 -0.027 0.000 0.873 145 D CB 0.241 41.028 40.800 -0.022 0.000 0.925 145 D HN 0.411 nan 8.370 nan 0.000 0.524 146 K N 0.482 120.858 120.400 -0.039 0.000 2.292 146 K HA 0.400 4.715 4.320 -0.010 0.000 0.257 146 K C -0.373 176.185 176.600 -0.070 0.000 0.940 146 K CA -0.830 55.430 56.287 -0.045 0.000 0.811 146 K CB 2.877 35.362 32.500 -0.026 0.000 1.120 146 K HN -0.099 nan 8.250 nan 0.000 0.428 147 I N 2.156 122.667 120.570 -0.097 0.000 2.696 147 I HA 0.024 4.188 4.170 -0.010 0.000 0.284 147 I C -0.094 175.941 176.117 -0.136 0.000 1.129 147 I CA 0.766 61.967 61.300 -0.164 0.000 1.410 147 I CB 0.657 38.528 38.000 -0.215 0.000 1.399 147 I HN 0.807 nan 8.210 nan 0.000 0.579 148 S N 4.449 120.031 115.700 -0.197 0.000 2.697 148 S HA 0.300 4.765 4.470 -0.010 0.000 0.289 148 S C 0.441 174.982 174.600 -0.098 0.000 1.149 148 S CA -0.410 57.727 58.200 -0.105 0.000 0.850 148 S CB 0.827 63.932 63.200 -0.158 0.000 1.151 148 S HN 0.702 nan 8.310 nan 0.000 0.491 149 Y N -0.472 119.908 120.300 0.133 0.000 2.274 149 Y HA 0.197 4.740 4.550 -0.010 0.000 0.290 149 Y C 2.246 178.237 175.900 0.152 0.000 1.145 149 Y CA 0.920 59.221 58.100 0.334 0.000 1.203 149 Y CB -1.088 37.607 38.460 0.391 0.000 0.984 149 Y HN 0.711 nan 8.280 nan 0.000 0.533 150 A N 1.004 123.535 122.820 -0.481 0.000 2.015 150 A HA -0.173 4.141 4.320 -0.010 0.000 0.219 150 A C 1.858 179.302 177.584 -0.233 0.000 1.163 150 A CA 1.623 53.436 52.037 -0.373 0.000 0.646 150 A CB -0.743 17.926 19.000 -0.551 0.000 0.806 150 A HN 0.570 nan 8.150 nan 0.000 0.448 151 D N -0.843 119.384 120.400 -0.288 0.000 2.149 151 D HA -0.186 4.448 4.640 -0.010 0.000 0.198 151 D C 1.603 177.889 176.300 -0.023 0.000 0.990 151 D CA 1.569 55.479 54.000 -0.150 0.000 0.839 151 D CB -0.350 40.261 40.800 -0.315 0.000 0.948 151 D HN 0.724 nan 8.370 nan 0.000 0.460 152 Y N 1.337 121.723 120.300 0.144 0.000 2.242 152 Y HA -0.087 4.458 4.550 -0.009 0.000 0.291 152 Y C 2.651 178.664 175.900 0.188 0.000 1.137 152 Y CA 0.736 58.956 58.100 0.199 0.000 1.181 152 Y CB -0.321 38.240 38.460 0.169 0.000 0.989 152 Y HN -0.079 nan 8.280 nan 0.000 0.527 153 A N 0.154 123.126 122.820 0.254 0.000 1.877 153 A HA -0.180 4.135 4.320 -0.010 0.000 0.216 153 A C 2.141 179.778 177.584 0.088 0.000 1.186 153 A CA 1.624 53.743 52.037 0.136 0.000 0.620 153 A CB -1.008 18.061 19.000 0.114 0.000 0.822 153 A HN 0.428 nan 8.150 nan 0.000 0.443 154 L N -1.142 120.126 121.223 0.076 0.000 2.017 154 L HA -0.092 4.242 4.340 -0.010 0.000 0.208 154 L C 2.236 179.256 176.870 0.251 0.000 1.073 154 L CA 2.278 57.134 54.840 0.027 0.000 0.745 154 L CB -0.784 41.176 42.059 -0.167 0.000 0.894 154 L HN 0.493 nan 8.230 nan 0.000 0.432 155 F N 0.343 120.459 119.950 0.277 0.000 2.065 155 F HA -0.345 4.176 4.527 -0.011 0.000 0.298 155 F C 2.509 178.426 175.800 0.195 0.000 1.112 155 F CA 1.855 60.006 58.000 0.252 0.000 1.212 155 F CB -0.047 39.008 39.000 0.092 0.000 0.975 155 F HN 0.285 nan 8.300 nan 0.000 0.476 156 E N 0.717 120.876 120.200 -0.068 0.000 2.077 156 E HA -0.267 4.077 4.350 -0.010 0.000 0.193 156 E C 1.923 178.463 176.600 -0.100 0.000 0.989 156 E CA 1.697 57.974 56.400 -0.205 0.000 0.800 156 E CB -0.328 29.323 29.700 -0.082 0.000 0.746 156 E HN 0.485 nan 8.360 nan 0.000 0.452 157 E N -0.057 120.128 120.200 -0.024 0.000 2.077 157 E HA -0.096 4.248 4.350 -0.010 0.000 0.193 157 E C 1.997 178.626 176.600 0.049 0.000 0.989 157 E CA 1.181 57.592 56.400 0.017 0.000 0.800 157 E CB -0.258 29.415 29.700 -0.044 0.000 0.746 157 E HN 0.378 nan 8.360 nan 0.000 0.452 158 L N 0.092 121.330 121.223 0.025 0.000 2.093 158 L HA -0.150 4.185 4.340 -0.010 0.000 0.208 158 L C 2.168 179.031 176.870 -0.012 0.000 1.085 158 L CA 1.601 56.465 54.840 0.040 0.000 0.755 158 L CB -0.378 41.785 42.059 0.173 0.000 0.904 158 L HN 0.188 nan 8.230 nan 0.000 0.435 159 D N -0.092 120.302 120.400 -0.010 0.000 2.097 159 D HA -0.170 4.464 4.640 -0.010 0.000 0.197 159 D C 2.192 178.448 176.300 -0.074 0.000 0.984 159 D CA 1.481 55.452 54.000 -0.048 0.000 0.826 159 D CB 0.181 40.883 40.800 -0.164 0.000 0.973 159 D HN 0.164 nan 8.370 nan 0.000 0.460 160 V N -1.570 118.283 119.914 -0.102 0.000 2.515 160 V HA -0.168 3.946 4.120 -0.010 0.000 0.250 160 V C 1.958 177.923 176.094 -0.215 0.000 1.058 160 V CA 1.655 63.850 62.300 -0.175 0.000 1.064 160 V CB -0.884 30.752 31.823 -0.312 0.000 0.675 160 V HN 0.350 nan 8.190 nan 0.000 0.461 161 H N 0.221 119.200 119.070 -0.152 0.000 2.462 161 H HA -0.001 4.551 4.556 -0.008 0.000 0.292 161 H C 2.390 177.716 175.328 -0.003 0.000 1.049 161 H CA 1.871 57.898 56.048 -0.034 0.000 1.334 161 H CB 0.166 29.922 29.762 -0.011 0.000 1.404 161 H HN 0.586 nan 8.280 nan 0.000 0.544 162 Q N 0.250 120.065 119.800 0.025 0.000 2.230 162 Q HA -0.050 4.284 4.340 -0.010 0.000 0.202 162 Q C 2.375 178.364 176.000 -0.019 0.000 0.963 162 Q CA 0.542 56.328 55.803 -0.028 0.000 0.866 162 Q CB 0.254 28.910 28.738 -0.137 0.000 0.931 162 Q HN 0.482 nan 8.270 nan 0.000 0.452 163 I N 0.347 120.909 120.570 -0.013 0.000 2.226 163 I HA -0.282 3.882 4.170 -0.010 0.000 0.245 163 I C 2.242 178.381 176.117 0.036 0.000 1.100 163 I CA 0.710 62.013 61.300 0.004 0.000 1.374 163 I CB -0.152 37.851 38.000 0.005 0.000 1.057 163 I HN 0.198 nan 8.210 nan 0.000 0.413 164 L N 0.471 121.732 121.223 0.062 0.000 2.017 164 L HA -0.105 4.229 4.340 -0.010 0.000 0.208 164 L C 0.665 177.597 176.870 0.103 0.000 1.073 164 L CA 1.868 56.778 54.840 0.116 0.000 0.745 164 L CB -0.108 42.054 42.059 0.173 0.000 0.894 164 L HN 0.212 nan 8.230 nan 0.000 0.432 165 D N -2.163 118.295 120.400 0.096 0.000 2.330 165 D HA 0.256 4.890 4.640 -0.010 0.000 0.249 165 D C -2.099 174.215 176.300 0.023 0.000 1.306 165 D CA -2.076 51.976 54.000 0.087 0.000 0.956 165 D CB 1.346 42.233 40.800 0.144 0.000 1.261 165 D HN -0.108 nan 8.370 nan 0.000 0.544 166 P HA -0.137 nan 4.420 nan 0.000 0.220 166 P C 0.597 177.742 177.300 -0.258 0.000 1.144 166 P CA 1.073 64.048 63.100 -0.207 0.000 0.800 166 P CB 0.108 31.612 31.700 -0.327 0.000 0.772 167 H N -2.159 116.942 119.070 0.050 0.000 2.529 167 H HA 0.119 4.669 4.556 -0.010 0.000 0.277 167 H C 1.803 177.173 175.328 0.071 0.000 1.004 167 H CA 0.293 56.370 56.048 0.048 0.000 1.167 167 H CB -0.731 29.052 29.762 0.036 0.000 1.445 167 H HN 0.322 nan 8.280 nan 0.000 0.554 168 C N -0.213 119.189 119.300 0.170 0.000 2.419 168 C HA 0.040 4.494 4.460 -0.010 0.000 0.283 168 C C 2.038 177.198 174.990 0.283 0.000 1.373 168 C CA 0.041 59.181 59.018 0.204 0.000 1.781 168 C CB -1.424 26.424 27.740 0.181 0.000 1.886 168 C HN 0.366 nan 8.230 nan 0.000 0.520 169 L N 0.789 122.146 121.223 0.224 0.000 2.628 169 L HA 0.152 4.486 4.340 -0.010 0.000 0.229 169 L C 1.687 178.670 176.870 0.187 0.000 1.137 169 L CA 0.157 55.170 54.840 0.288 0.000 0.909 169 L CB -0.582 41.587 42.059 0.184 0.000 1.137 169 L HN 0.176 nan 8.230 nan 0.000 0.470 170 D N 1.520 121.989 120.400 0.115 0.000 2.133 170 D HA -0.182 4.452 4.640 -0.010 0.000 0.195 170 D C 1.702 177.956 176.300 -0.077 0.000 0.997 170 D CA 1.477 55.500 54.000 0.039 0.000 0.840 170 D CB 0.138 40.960 40.800 0.038 0.000 0.947 170 D HN 0.256 nan 8.370 nan 0.000 0.452 171 K N -0.725 119.510 120.400 -0.275 0.000 2.417 171 K HA 0.116 4.430 4.320 -0.010 0.000 0.196 171 K C -0.197 175.953 176.600 -0.751 0.000 1.023 171 K CA -0.081 55.877 56.287 -0.547 0.000 1.122 171 K CB 0.361 32.421 32.500 -0.733 0.000 0.850 171 K HN 0.124 nan 8.250 nan 0.000 0.521 172 F N 1.328 121.307 119.950 0.049 0.000 2.550 172 F HA 0.219 4.741 4.527 -0.008 0.000 0.348 172 F C -1.759 174.084 175.800 0.071 0.000 1.219 172 F CA -2.163 55.872 58.000 0.058 0.000 1.203 172 F CB 1.395 40.433 39.000 0.063 0.000 1.436 172 F HN -0.121 nan 8.300 nan 0.000 0.541 173 P HA -0.138 nan 4.420 nan 0.000 0.217 173 P C 1.640 179.036 177.300 0.159 0.000 1.151 173 P CA 1.298 64.478 63.100 0.134 0.000 0.828 173 P CB 0.558 32.307 31.700 0.082 0.000 0.788 174 L N -1.078 120.247 121.223 0.170 0.000 2.046 174 L HA -0.126 4.208 4.340 -0.010 0.000 0.208 174 L C 2.833 179.830 176.870 0.212 0.000 1.077 174 L CA 1.229 56.169 54.840 0.167 0.000 0.747 174 L CB -1.027 41.117 42.059 0.142 0.000 0.896 174 L HN -0.106 nan 8.230 nan 0.000 0.432 175 L N -0.158 121.199 121.223 0.224 0.000 2.056 175 L HA -0.214 4.120 4.340 -0.010 0.000 0.207 175 L C 2.732 179.786 176.870 0.306 0.000 1.078 175 L CA 1.295 56.279 54.840 0.241 0.000 0.749 175 L CB -0.512 41.652 42.059 0.174 0.000 0.901 175 L HN 0.261 nan 8.230 nan 0.000 0.433 176 K N 0.249 120.802 120.400 0.256 0.000 2.026 176 K HA -0.157 4.157 4.320 -0.010 0.000 0.208 176 K C 1.995 178.738 176.600 0.237 0.000 1.048 176 K CA 1.455 57.880 56.287 0.230 0.000 0.929 176 K CB 0.032 32.636 32.500 0.174 0.000 0.713 176 K HN 0.076 nan 8.250 nan 0.000 0.439 177 V N 1.132 121.166 119.914 0.199 0.000 2.427 177 V HA -0.203 3.911 4.120 -0.010 0.000 0.248 177 V C 2.011 178.192 176.094 0.144 0.000 1.051 177 V CA 1.728 64.116 62.300 0.147 0.000 1.048 177 V CB -0.591 31.302 31.823 0.117 0.000 0.666 177 V HN 0.349 nan 8.190 nan 0.000 0.456 178 F N 1.251 121.245 119.950 0.073 0.000 2.102 178 F HA -0.248 4.277 4.527 -0.005 0.000 0.298 178 F C 2.506 178.331 175.800 0.041 0.000 1.105 178 F CA 2.399 60.417 58.000 0.031 0.000 1.239 178 F CB -0.533 38.487 39.000 0.034 0.000 0.991 178 F HN 0.356 nan 8.300 nan 0.000 0.474 179 H N -0.417 118.743 119.070 0.149 0.000 2.352 179 H HA -0.196 4.354 4.556 -0.010 0.000 0.299 179 H C 2.240 177.562 175.328 -0.011 0.000 1.097 179 H CA 2.252 58.388 56.048 0.147 0.000 1.311 179 H CB -0.346 29.588 29.762 0.287 0.000 1.377 179 H HN 0.357 nan 8.280 nan 0.000 0.504 180 Q N 0.577 120.371 119.800 -0.010 0.000 2.123 180 Q HA -0.082 4.253 4.340 -0.010 0.000 0.199 180 Q C 2.542 178.403 176.000 -0.231 0.000 0.966 180 Q CA 1.544 57.297 55.803 -0.084 0.000 0.845 180 Q CB -0.244 28.524 28.738 0.049 0.000 0.907 180 Q HN 0.502 nan 8.270 nan 0.000 0.439 181 R N -0.928 119.413 120.500 -0.265 0.000 2.081 181 R HA -0.119 4.215 4.340 -0.010 0.000 0.235 181 R C 1.862 177.873 176.300 -0.482 0.000 1.131 181 R CA 1.641 57.553 56.100 -0.313 0.000 0.960 181 R CB -0.095 30.038 30.300 -0.278 0.000 0.856 181 R HN 0.293 nan 8.270 nan 0.000 0.436 182 M N 0.645 119.774 119.600 -0.785 0.000 2.117 182 M HA -0.152 4.322 4.480 -0.010 0.000 0.262 182 M C 2.171 177.898 176.300 -0.955 0.000 1.065 182 M CA 1.569 56.247 55.300 -1.037 0.000 1.114 182 M CB -0.713 30.902 32.600 -1.641 0.000 1.361 182 M HN 0.114 nan 8.290 nan 0.000 0.408 183 K N 0.070 119.959 120.400 -0.851 0.000 2.283 183 K HA -0.161 4.153 4.320 -0.010 0.000 0.202 183 K C 0.918 177.382 176.600 -0.227 0.000 1.048 183 K CA 1.100 57.145 56.287 -0.404 0.000 0.948 183 K CB 0.135 32.526 32.500 -0.182 0.000 0.742 183 K HN 0.189 nan 8.250 nan 0.000 0.458 184 D N 0.395 120.648 120.400 -0.245 0.000 2.348 184 D HA -0.014 4.621 4.640 -0.010 0.000 0.211 184 D C -0.079 176.135 176.300 -0.143 0.000 0.998 184 D CA 0.357 54.267 54.000 -0.150 0.000 0.873 184 D CB 0.144 40.866 40.800 -0.130 0.000 0.925 184 D HN 0.104 nan 8.370 nan 0.000 0.524 185 R N 1.150 121.532 120.500 -0.197 0.000 2.538 185 R HA 0.034 4.369 4.340 -0.010 0.000 0.282 185 R C -1.531 174.715 176.300 -0.091 0.000 1.009 185 R CA -0.799 55.211 56.100 -0.150 0.000 1.063 185 R CB 0.329 30.519 30.300 -0.183 0.000 0.945 185 R HN -0.027 nan 8.270 nan 0.000 0.414 186 P HA -0.202 nan 4.420 nan 0.000 0.216 186 P C 0.381 177.674 177.300 -0.012 0.000 1.153 186 P CA 1.453 64.533 63.100 -0.033 0.000 0.858 186 P CB 0.262 31.945 31.700 -0.028 0.000 0.789 187 K N -0.882 119.508 120.400 -0.017 0.000 2.097 187 K HA -0.019 4.296 4.320 -0.010 0.000 0.205 187 K C 2.006 178.633 176.600 0.046 0.000 1.050 187 K CA 0.969 57.259 56.287 0.004 0.000 0.938 187 K CB -0.517 31.967 32.500 -0.027 0.000 0.718 187 K HN 0.144 nan 8.250 nan 0.000 0.442 188 L N 0.889 122.127 121.223 0.025 0.000 2.156 188 L HA -0.099 4.235 4.340 -0.010 0.000 0.208 188 L C 2.527 179.474 176.870 0.129 0.000 1.095 188 L CA 0.960 55.860 54.840 0.101 0.000 0.770 188 L CB -0.324 41.740 42.059 0.008 0.000 0.914 188 L HN 0.165 nan 8.230 nan 0.000 0.439 189 K N 0.828 121.254 120.400 0.044 0.000 2.026 189 K HA -0.268 4.046 4.320 -0.010 0.000 0.208 189 K C 2.073 178.712 176.600 0.066 0.000 1.048 189 K CA 1.893 58.204 56.287 0.040 0.000 0.929 189 K CB -0.024 32.476 32.500 0.000 0.000 0.713 189 K HN 0.265 nan 8.250 nan 0.000 0.439 190 E N -0.550 119.693 120.200 0.071 0.000 2.077 190 E HA -0.252 4.093 4.350 -0.010 0.000 0.193 190 E C 1.994 178.657 176.600 0.105 0.000 0.989 190 E CA 1.247 57.690 56.400 0.072 0.000 0.800 190 E CB -0.287 29.452 29.700 0.065 0.000 0.746 190 E HN 0.494 nan 8.360 nan 0.000 0.452 191 Y N 0.477 120.794 120.300 0.028 0.000 2.181 191 Y HA -0.249 4.295 4.550 -0.010 0.000 0.288 191 Y C 2.319 178.251 175.900 0.052 0.000 1.146 191 Y CA 1.842 59.967 58.100 0.041 0.000 1.164 191 Y CB -0.345 38.148 38.460 0.055 0.000 0.982 191 Y HN 0.183 nan 8.280 nan 0.000 0.515 192 C N 0.724 120.055 119.300 0.052 0.000 2.435 192 C HA -0.124 4.330 4.460 -0.010 0.000 0.279 192 C C 2.478 177.430 174.990 -0.063 0.000 1.321 192 C CA 1.269 60.272 59.018 -0.026 0.000 1.752 192 C CB -0.999 26.827 27.740 0.143 0.000 1.959 192 C HN 0.622 nan 8.230 nan 0.000 0.500 193 E N 0.859 121.044 120.200 -0.024 0.000 2.051 193 E HA -0.206 4.138 4.350 -0.010 0.000 0.192 193 E C 2.170 178.733 176.600 -0.060 0.000 0.991 193 E CA 1.222 57.607 56.400 -0.025 0.000 0.799 193 E CB -0.070 29.629 29.700 -0.003 0.000 0.748 193 E HN 0.608 nan 8.360 nan 0.000 0.449 194 K N 0.345 120.691 120.400 -0.090 0.000 2.097 194 K HA -0.107 4.207 4.320 -0.010 0.000 0.205 194 K C 2.234 178.741 176.600 -0.155 0.000 1.050 194 K CA 0.759 56.984 56.287 -0.103 0.000 0.938 194 K CB -0.063 32.387 32.500 -0.084 0.000 0.718 194 K HN -0.036 nan 8.250 nan 0.000 0.442 195 R N 1.187 121.522 120.500 -0.275 0.000 2.081 195 R HA -0.176 4.158 4.340 -0.010 0.000 0.235 195 R C 1.756 177.977 176.300 -0.131 0.000 1.131 195 R CA 1.992 57.933 56.100 -0.265 0.000 0.960 195 R CB -0.129 29.913 30.300 -0.430 0.000 0.856 195 R HN 0.099 nan 8.270 nan 0.000 0.436 196 D N -0.169 120.172 120.400 -0.100 0.000 2.144 196 D HA -0.064 4.570 4.640 -0.010 0.000 0.200 196 D C 1.704 177.980 176.300 -0.040 0.000 0.978 196 D CA 1.411 55.380 54.000 -0.051 0.000 0.833 196 D CB -0.008 40.775 40.800 -0.029 0.000 0.961 196 D HN 0.342 nan 8.370 nan 0.000 0.470 197 A N 0.403 123.196 122.820 -0.044 0.000 1.940 197 A HA 0.014 4.329 4.320 -0.010 0.000 0.219 197 A C 2.256 179.822 177.584 -0.029 0.000 1.176 197 A CA 2.030 54.049 52.037 -0.031 0.000 0.631 197 A CB -0.852 18.131 19.000 -0.029 0.000 0.814 197 A HN 0.300 nan 8.150 nan 0.000 0.446 198 A N -1.248 121.548 122.820 -0.039 0.000 2.208 198 A HA 0.224 4.538 4.320 -0.010 0.000 0.209 198 A C 0.962 178.531 177.584 -0.025 0.000 1.161 198 A CA 0.676 52.695 52.037 -0.030 0.000 0.782 198 A CB -0.460 18.519 19.000 -0.035 0.000 0.816 198 A HN 0.484 nan 8.150 nan 0.000 0.477 199 K N -0.309 120.075 120.400 -0.028 0.000 3.278 199 K HA -0.131 4.183 4.320 -0.010 0.000 0.270 199 K C -0.502 176.088 176.600 -0.017 0.000 0.955 199 K CA 0.436 56.710 56.287 -0.021 0.000 0.723 199 K CB -1.924 30.566 32.500 -0.016 0.000 1.382 199 K HN 0.273 nan 8.250 nan 0.000 0.461 200 V N 1.516 121.418 119.914 -0.020 0.000 2.540 200 V HA -0.003 4.111 4.120 -0.010 0.000 0.297 200 V C -1.443 174.657 176.094 0.010 0.000 1.024 200 V CA -0.795 61.504 62.300 -0.001 0.000 1.105 200 V CB 0.186 32.009 31.823 -0.001 0.000 0.938 200 V HN 0.235 nan 8.190 nan 0.000 0.482 201 P HA 0.119 nan 4.420 nan 0.000 0.268 201 P C 0.896 178.223 177.300 0.045 0.000 1.204 201 P CA -0.088 63.020 63.100 0.013 0.000 0.768 201 P CB 0.759 32.461 31.700 0.003 0.000 0.842 202 V N 2.366 122.303 119.914 0.039 0.000 2.307 202 V HA -0.162 3.953 4.120 -0.010 0.000 0.245 202 V C 0.779 176.952 176.094 0.132 0.000 1.045 202 V CA 1.799 64.152 62.300 0.088 0.000 1.024 202 V CB -0.985 30.896 31.823 0.097 0.000 0.651 202 V HN 0.625 nan 8.190 nan 0.000 0.449 203 N N -0.977 117.755 118.700 0.053 0.000 2.381 203 N HA 0.530 5.264 4.740 -0.010 0.000 0.294 203 N C 0.878 176.404 175.510 0.026 0.000 1.216 203 N CA 0.153 53.234 53.050 0.052 0.000 0.803 203 N CB 1.504 39.862 38.487 -0.216 0.000 1.372 203 N HN 0.031 nan 8.380 nan 0.000 0.500 204 G N -0.237 108.647 108.800 0.140 0.000 2.598 204 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.215 204 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.215 204 G C 0.756 175.659 174.900 0.005 0.000 1.131 204 G CA 0.516 45.649 45.100 0.056 0.000 0.785 204 G HN 0.711 nan 8.290 nan 0.000 0.539 205 N N -0.462 118.199 118.700 -0.064 0.000 2.230 205 N HA 0.195 4.929 4.740 -0.010 0.000 0.202 205 N C 1.486 176.876 175.510 -0.200 0.000 1.119 205 N CA 0.439 53.407 53.050 -0.137 0.000 0.851 205 N CB -0.065 38.308 38.487 -0.191 0.000 0.990 205 N HN 0.321 nan 8.380 nan 0.000 0.497 206 G N 0.154 108.841 108.800 -0.188 0.000 2.189 206 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.267 206 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.267 206 G C -0.321 174.422 174.900 -0.261 0.000 0.975 206 G CA 0.522 45.517 45.100 -0.174 0.000 0.644 206 G HN 0.513 nan 8.290 nan 0.000 0.537 207 K N 0.620 120.767 120.400 -0.422 0.000 2.143 207 K HA 0.627 4.941 4.320 -0.010 0.000 0.272 207 K C 0.547 176.858 176.600 -0.482 0.000 1.001 207 K CA -0.135 55.755 56.287 -0.661 0.000 0.915 207 K CB 1.019 32.815 32.500 -1.174 0.000 1.047 207 K HN 0.695 nan 8.250 nan 0.000 0.458 208 Q N 0.000 119.608 119.800 -0.321 0.000 2.315 208 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 208 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 208 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481