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 2iep_1_B DATA FIRST_RESID 25 DATA SEQUENCE PKAPVITTPL ETVDALVEEV ATFMcAVESY PQPEISWTRN KILIKLFDTR DATA SEQUENCE YSIRENGQLL TILSVEDSDD GIYccTANNG VGGAVEScGA LQVKMKPKIT DATA SEQUENCE RPPINVKIIE GLKAVLPcTT MGNPKPSVSW IKGDSALREN SRIAVLESGS DATA SEQUENCE LRIHNVQKED AGQYRcVAKN SLGTAYSKLV KLEVEVF 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.374 177.300 0.123 0.000 1.155 25 P CA 0.000 63.225 63.100 0.208 0.000 0.800 25 P CB 0.000 31.783 31.700 0.138 0.000 0.726 26 K N 1.456 121.937 120.400 0.136 0.000 2.501 26 K HA 0.835 5.156 4.320 0.003 0.000 0.252 26 K C -0.805 175.828 176.600 0.055 0.000 0.934 26 K CA -0.560 55.776 56.287 0.081 0.000 0.797 26 K CB 2.600 35.150 32.500 0.084 0.000 1.270 26 K HN 0.568 nan 8.250 nan 0.000 0.431 27 A N 4.241 127.079 122.820 0.030 0.000 2.351 27 A HA 0.437 4.759 4.320 0.003 0.000 0.257 27 A C -2.315 175.274 177.584 0.008 0.000 1.087 27 A CA -1.170 50.873 52.037 0.011 0.000 0.798 27 A CB -0.156 18.846 19.000 0.003 0.000 1.033 27 A HN 0.480 nan 8.150 nan 0.000 0.488 28 P HA 0.317 nan 4.420 nan 0.000 0.275 28 P C -0.918 176.375 177.300 -0.011 0.000 1.227 28 P CA 0.011 63.106 63.100 -0.009 0.000 0.781 28 P CB 0.970 32.654 31.700 -0.026 0.000 0.906 29 V N 4.925 124.835 119.914 -0.006 0.000 2.531 29 V HA 0.310 4.432 4.120 0.003 0.000 0.301 29 V C 0.500 176.588 176.094 -0.011 0.000 1.034 29 V CA -0.696 61.599 62.300 -0.008 0.000 0.865 29 V CB 1.712 33.535 31.823 0.000 0.000 0.995 29 V HN 0.395 nan 8.190 nan 0.000 0.424 30 I N 4.420 124.978 120.570 -0.020 0.000 2.363 30 I HA 0.146 4.317 4.170 0.003 0.000 0.292 30 I C 1.637 177.753 176.117 -0.002 0.000 1.075 30 I CA 0.176 61.464 61.300 -0.019 0.000 1.333 30 I CB 1.521 39.497 38.000 -0.040 0.000 1.415 30 I HN 0.872 nan 8.210 nan 0.000 0.502 31 T N -0.307 114.253 114.554 0.009 0.000 3.067 31 T HA -0.008 4.344 4.350 0.003 0.000 0.257 31 T C 0.837 175.551 174.700 0.024 0.000 1.105 31 T CA 0.309 62.419 62.100 0.016 0.000 1.104 31 T CB -0.209 68.670 68.868 0.019 0.000 0.925 31 T HN 0.608 nan 8.240 nan 0.000 0.498 32 T N 0.721 115.294 114.554 0.032 0.000 3.155 32 T HA 0.549 4.900 4.350 0.003 0.000 0.384 32 T C -3.182 171.550 174.700 0.054 0.000 1.351 32 T CA -2.166 59.962 62.100 0.046 0.000 1.198 32 T CB 0.882 69.788 68.868 0.063 0.000 1.106 32 T HN -0.061 nan 8.240 nan 0.000 0.564 33 P HA 0.036 nan 4.420 nan 0.000 0.263 33 P C 0.261 177.613 177.300 0.087 0.000 1.175 33 P CA -0.172 62.955 63.100 0.046 0.000 0.761 33 P CB 0.486 32.208 31.700 0.037 0.000 0.794 34 L N 2.711 123.999 121.223 0.108 0.000 2.461 34 L HA 0.125 4.467 4.340 0.003 0.000 0.272 34 L C 1.228 178.207 176.870 0.182 0.000 1.197 34 L CA 0.437 55.400 54.840 0.204 0.000 0.836 34 L CB -0.028 42.164 42.059 0.222 0.000 1.105 34 L HN 0.453 nan 8.230 nan 0.000 0.477 35 E N 0.283 120.619 120.200 0.226 0.000 2.396 35 E HA 0.360 4.711 4.350 0.003 0.000 0.251 35 E C -0.859 175.857 176.600 0.194 0.000 0.949 35 E CA -0.883 55.608 56.400 0.152 0.000 0.834 35 E CB 1.053 30.804 29.700 0.084 0.000 1.309 35 E HN 0.443 nan 8.360 nan 0.000 0.405 36 T N 1.260 115.885 114.554 0.118 0.000 2.737 36 T HA 0.225 4.576 4.350 0.003 0.000 0.296 36 T C -0.337 174.382 174.700 0.032 0.000 0.922 36 T CA -0.372 61.792 62.100 0.106 0.000 1.079 36 T CB 0.146 69.058 68.868 0.072 0.000 0.892 36 T HN 0.065 nan 8.240 nan 0.000 0.514 37 V N 4.702 124.612 119.914 -0.006 0.000 2.370 37 V HA 0.277 4.398 4.120 0.003 0.000 0.279 37 V C -0.072 175.964 176.094 -0.097 0.000 1.029 37 V CA -0.889 61.307 62.300 -0.174 0.000 0.870 37 V CB 1.363 32.846 31.823 -0.567 0.000 0.984 37 V HN 0.779 nan 8.190 nan 0.000 0.451 38 D N 3.910 124.260 120.400 -0.083 0.000 2.177 38 D HA 0.777 5.418 4.640 0.003 0.000 0.247 38 D C -0.081 176.173 176.300 -0.076 0.000 1.063 38 D CA 0.139 54.107 54.000 -0.053 0.000 0.867 38 D CB 2.030 42.811 40.800 -0.032 0.000 1.168 38 D HN 0.784 nan 8.370 nan 0.000 0.445 39 A N 2.103 124.889 122.820 -0.058 0.000 2.547 39 A HA 0.521 4.843 4.320 0.003 0.000 0.297 39 A C -0.780 176.783 177.584 -0.036 0.000 1.056 39 A CA -0.704 51.297 52.037 -0.061 0.000 0.688 39 A CB 0.816 19.766 19.000 -0.085 0.000 1.282 39 A HN 0.489 nan 8.150 nan 0.000 0.400 40 L N 1.574 122.776 121.223 -0.034 0.000 2.452 40 L HA 0.256 4.597 4.340 0.003 0.000 0.267 40 L C 0.408 177.264 176.870 -0.023 0.000 1.188 40 L CA -0.722 54.104 54.840 -0.024 0.000 0.821 40 L CB 0.778 42.823 42.059 -0.024 0.000 1.102 40 L HN 0.497 nan 8.230 nan 0.000 0.470 41 V N 2.282 122.186 119.914 -0.016 0.000 2.644 41 V HA -0.133 3.989 4.120 0.003 0.000 0.305 41 V C 1.154 177.235 176.094 -0.022 0.000 1.053 41 V CA 1.036 63.326 62.300 -0.016 0.000 1.186 41 V CB 0.331 32.148 31.823 -0.011 0.000 0.895 41 V HN 1.032 nan 8.190 nan 0.000 0.490 42 E N 0.677 120.861 120.200 -0.026 0.000 4.028 42 E HA -0.202 4.150 4.350 0.003 0.000 0.343 42 E C 0.508 177.087 176.600 -0.035 0.000 0.700 42 E CA 1.238 57.620 56.400 -0.030 0.000 1.288 42 E CB -0.458 29.227 29.700 -0.025 0.000 1.677 42 E HN 0.916 nan 8.360 nan 0.000 0.424 43 E N -0.092 120.085 120.200 -0.038 0.000 2.312 43 E HA 0.376 4.728 4.350 0.003 0.000 0.259 43 E C -0.273 176.294 176.600 -0.055 0.000 1.122 43 E CA -0.274 56.099 56.400 -0.046 0.000 0.922 43 E CB 1.489 31.160 29.700 -0.049 0.000 1.109 43 E HN -0.025 nan 8.360 nan 0.000 0.442 44 V N 1.059 120.936 119.914 -0.061 0.000 2.607 44 V HA 0.477 4.598 4.120 0.003 0.000 0.289 44 V C -0.140 175.894 176.094 -0.100 0.000 1.053 44 V CA -0.167 62.089 62.300 -0.072 0.000 0.996 44 V CB 1.141 32.925 31.823 -0.065 0.000 0.995 44 V HN 0.709 nan 8.190 nan 0.000 0.476 45 A N 3.404 126.148 122.820 -0.125 0.000 2.422 45 A HA 0.811 5.133 4.320 0.003 0.000 0.302 45 A C -0.400 177.037 177.584 -0.245 0.000 1.041 45 A CA -0.492 51.422 52.037 -0.205 0.000 0.708 45 A CB 1.891 20.752 19.000 -0.231 0.000 1.257 45 A HN 0.692 nan 8.150 nan 0.000 0.414 46 T N 1.761 116.123 114.554 -0.320 0.000 2.861 46 T HA 0.626 4.978 4.350 0.003 0.000 0.287 46 T C -1.163 173.278 174.700 -0.432 0.000 1.003 46 T CA 0.002 61.937 62.100 -0.276 0.000 0.977 46 T CB 0.524 69.300 68.868 -0.153 0.000 0.996 46 T HN 0.346 nan 8.240 nan 0.000 0.448 47 F N 2.596 122.442 119.950 -0.172 0.000 2.436 47 F HA 0.563 5.091 4.527 0.002 0.000 0.340 47 F C 0.360 176.211 175.800 0.085 0.000 1.113 47 F CA -1.034 56.942 58.000 -0.040 0.000 1.022 47 F CB 1.591 40.578 39.000 -0.022 0.000 1.128 47 F HN 0.295 nan 8.300 nan 0.000 0.466 48 M N 5.344 125.132 119.600 0.313 0.000 2.101 48 M HA 0.399 4.881 4.480 0.003 0.000 0.340 48 M C -1.365 175.116 176.300 0.302 0.000 1.057 48 M CA -0.207 55.247 55.300 0.257 0.000 0.984 48 M CB 0.801 33.479 32.600 0.129 0.000 1.560 48 M HN 0.731 nan 8.290 nan 0.000 0.435 49 c N 5.691 124.484 118.600 0.322 0.000 3.273 49 c HA 0.737 5.309 4.570 0.003 0.000 0.227 49 c C 0.498 174.651 174.090 0.105 0.000 1.409 49 c CA -0.494 55.935 56.329 0.166 0.000 1.516 49 c CB -1.208 41.314 42.510 0.019 0.000 1.853 49 c HN 0.921 nan 8.230 nan 0.000 0.472 50 A N 2.927 125.800 122.820 0.088 0.000 2.450 50 A HA 0.594 4.916 4.320 0.003 0.000 0.255 50 A C -0.294 177.310 177.584 0.033 0.000 1.096 50 A CA 0.200 52.275 52.037 0.063 0.000 0.778 50 A CB 0.389 19.422 19.000 0.057 0.000 1.031 50 A HN 0.788 nan 8.150 nan 0.000 0.494 51 V N 3.412 123.343 119.914 0.028 0.000 2.577 51 V HA 0.303 4.425 4.120 0.003 0.000 0.303 51 V C -0.228 175.880 176.094 0.022 0.000 1.042 51 V CA -0.608 61.698 62.300 0.011 0.000 0.872 51 V CB 1.751 33.570 31.823 -0.007 0.000 0.998 51 V HN 0.977 nan 8.190 nan 0.000 0.423 52 E N 3.201 123.414 120.200 0.020 0.000 2.109 52 E HA 0.661 5.012 4.350 0.003 0.000 0.278 52 E C -0.469 176.152 176.600 0.036 0.000 0.954 52 E CA -0.172 56.247 56.400 0.031 0.000 0.779 52 E CB 1.736 31.452 29.700 0.027 0.000 1.093 52 E HN 0.852 nan 8.360 nan 0.000 0.401 53 S N 2.670 118.404 115.700 0.057 0.000 2.587 53 S HA 0.466 4.938 4.470 0.003 0.000 0.269 53 S C -1.620 173.068 174.600 0.148 0.000 1.154 53 S CA -0.913 57.329 58.200 0.070 0.000 0.824 53 S CB 1.187 64.403 63.200 0.025 0.000 1.118 53 S HN 0.482 nan 8.310 nan 0.000 0.462 54 Y N 1.397 121.695 120.300 -0.003 0.000 2.361 54 Y HA 0.614 5.165 4.550 0.002 0.000 0.328 54 Y C -2.989 172.909 175.900 -0.003 0.000 1.044 54 Y CA -1.553 56.546 58.100 -0.001 0.000 1.085 54 Y CB 2.202 40.662 38.460 -0.000 0.000 1.194 54 Y HN 0.607 nan 8.280 nan 0.000 0.438 55 P HA 0.077 nan 4.420 nan 0.000 0.275 55 P C -0.890 176.236 177.300 -0.291 0.000 1.270 55 P CA -0.256 62.375 63.100 -0.781 0.000 0.791 55 P CB 0.619 31.994 31.700 -0.542 0.000 1.089 56 Q N 0.773 120.448 119.800 -0.208 0.000 2.315 56 Q HA 0.070 4.412 4.340 0.003 0.000 0.289 56 Q C -1.812 174.149 176.000 -0.065 0.000 1.044 56 Q CA -0.841 54.920 55.803 -0.070 0.000 0.920 56 Q CB -0.378 28.339 28.738 -0.035 0.000 1.214 56 Q HN 0.349 nan 8.270 nan 0.000 0.392 57 P HA 0.185 nan 4.420 nan 0.000 0.281 57 P C -1.175 176.108 177.300 -0.029 0.000 1.264 57 P CA -0.419 62.659 63.100 -0.038 0.000 0.824 57 P CB 0.914 32.595 31.700 -0.032 0.000 1.092 58 E N 0.519 120.698 120.200 -0.035 0.000 2.174 58 E HA 0.441 4.792 4.350 0.003 0.000 0.282 58 E C -0.583 175.989 176.600 -0.046 0.000 0.992 58 E CA -0.504 55.881 56.400 -0.025 0.000 0.803 58 E CB 0.629 30.315 29.700 -0.024 0.000 1.090 58 E HN 0.355 nan 8.360 nan 0.000 0.396 59 I N 2.841 123.390 120.570 -0.036 0.000 2.406 59 I HA 0.231 4.403 4.170 0.003 0.000 0.290 59 I C -0.200 175.859 176.117 -0.097 0.000 0.999 59 I CA -0.596 60.635 61.300 -0.114 0.000 1.124 59 I CB 1.651 39.581 38.000 -0.117 0.000 1.289 59 I HN 0.388 nan 8.210 nan 0.000 0.441 60 S N 3.815 119.405 115.700 -0.184 0.000 2.537 60 S HA 0.674 5.146 4.470 0.003 0.000 0.301 60 S C -1.431 173.021 174.600 -0.245 0.000 1.092 60 S CA -0.752 57.388 58.200 -0.100 0.000 1.048 60 S CB 1.301 64.468 63.200 -0.056 0.000 1.053 60 S HN 0.486 nan 8.310 nan 0.000 0.501 61 W N 1.008 122.259 121.300 -0.083 0.000 2.632 61 W HA 0.604 5.266 4.660 0.003 0.000 0.328 61 W C -0.079 176.352 176.519 -0.146 0.000 1.044 61 W CA -0.379 56.901 57.345 -0.107 0.000 1.225 61 W CB 2.230 31.625 29.460 -0.108 0.000 1.396 61 W HN 0.891 nan 8.180 nan 0.000 0.499 62 T N 0.086 114.671 114.554 0.050 0.000 2.876 62 T HA 0.590 4.941 4.350 0.003 0.000 0.289 62 T C -0.910 173.670 174.700 -0.200 0.000 1.014 62 T CA -1.152 60.903 62.100 -0.074 0.000 0.986 62 T CB 2.091 70.905 68.868 -0.091 0.000 1.021 62 T HN 0.495 nan 8.240 nan 0.000 0.458 63 R N 2.327 122.634 120.500 -0.322 0.000 2.295 63 R HA 0.301 4.642 4.340 0.003 0.000 0.324 63 R C -0.394 175.713 176.300 -0.322 0.000 0.968 63 R CA -0.373 55.380 56.100 -0.578 0.000 0.837 63 R CB 0.211 30.079 30.300 -0.720 0.000 1.133 63 R HN 0.846 nan 8.270 nan 0.000 0.450 64 N N 3.947 122.478 118.700 -0.282 0.000 2.725 64 N HA -0.197 4.545 4.740 0.003 0.000 0.251 64 N C -0.838 174.605 175.510 -0.111 0.000 1.031 64 N CA 1.413 54.372 53.050 -0.151 0.000 0.720 64 N CB -0.586 37.832 38.487 -0.114 0.000 0.930 64 N HN 0.867 nan 8.380 nan 0.000 0.543 65 K N -2.134 118.198 120.400 -0.114 0.000 3.088 65 K HA -0.213 4.109 4.320 0.003 0.000 0.273 65 K C -0.270 176.287 176.600 -0.072 0.000 1.111 65 K CA 1.053 57.290 56.287 -0.083 0.000 0.803 65 K CB -1.307 31.157 32.500 -0.060 0.000 1.226 65 K HN 0.532 nan 8.250 nan 0.000 0.485 66 I N 1.452 121.968 120.570 -0.090 0.000 2.410 66 I HA 0.125 4.297 4.170 0.003 0.000 0.286 66 I C 0.310 176.378 176.117 -0.083 0.000 1.009 66 I CA -1.226 60.032 61.300 -0.069 0.000 1.111 66 I CB 1.277 39.243 38.000 -0.057 0.000 1.262 66 I HN -0.106 nan 8.210 nan 0.000 0.443 67 L N 7.249 128.439 121.223 -0.055 0.000 2.693 67 L HA -0.067 4.275 4.340 0.003 0.000 0.292 67 L C 0.201 177.015 176.870 -0.093 0.000 1.243 67 L CA 0.856 55.665 54.840 -0.050 0.000 0.903 67 L CB -0.106 41.943 42.059 -0.015 0.000 1.160 67 L HN 0.321 nan 8.230 nan 0.000 0.496 68 I N 5.740 126.231 120.570 -0.132 0.000 2.668 68 I HA -0.053 4.118 4.170 0.003 0.000 0.285 68 I C 0.788 176.734 176.117 -0.285 0.000 1.168 68 I CA 0.332 61.453 61.300 -0.298 0.000 1.424 68 I CB -0.089 37.658 38.000 -0.422 0.000 1.377 68 I HN 0.546 nan 8.210 nan 0.000 0.560 69 K N 7.612 127.826 120.400 -0.310 0.000 2.231 69 K HA 0.266 4.587 4.320 0.003 0.000 0.275 69 K C 0.920 177.241 176.600 -0.465 0.000 1.105 69 K CA -0.332 55.628 56.287 -0.546 0.000 0.931 69 K CB 0.867 32.911 32.500 -0.761 0.000 1.296 69 K HN 0.522 nan 8.250 nan 0.000 0.446 70 L N 2.376 123.420 121.223 -0.299 0.000 2.465 70 L HA -0.091 4.251 4.340 0.003 0.000 0.224 70 L C 1.489 178.402 176.870 0.072 0.000 1.145 70 L CA 0.913 55.751 54.840 -0.003 0.000 0.834 70 L CB -0.534 41.568 42.059 0.071 0.000 0.944 70 L HN 0.609 nan 8.230 nan 0.000 0.451 71 F N -1.534 118.475 119.950 0.100 0.000 2.451 71 F HA -0.012 4.516 4.527 0.001 0.000 0.299 71 F C 1.068 176.900 175.800 0.055 0.000 1.101 71 F CA -0.294 57.745 58.000 0.065 0.000 1.436 71 F CB -0.633 38.395 39.000 0.047 0.000 1.074 71 F HN -0.034 nan 8.300 nan 0.000 0.553 72 D N 1.609 121.985 120.400 -0.041 0.000 2.339 72 D HA 0.047 4.688 4.640 0.003 0.000 0.256 72 D C 0.983 177.246 176.300 -0.062 0.000 1.214 72 D CA 0.177 54.132 54.000 -0.075 0.000 0.877 72 D CB 1.424 42.099 40.800 -0.209 0.000 1.111 72 D HN 0.044 nan 8.370 nan 0.000 0.478 73 T N 3.702 118.228 114.554 -0.047 0.000 3.072 73 T HA -0.051 4.301 4.350 0.003 0.000 0.266 73 T C 1.755 176.407 174.700 -0.081 0.000 1.127 73 T CA 0.504 62.588 62.100 -0.028 0.000 1.107 73 T CB 0.175 69.037 68.868 -0.009 0.000 0.910 73 T HN 0.378 nan 8.240 nan 0.000 0.513 74 R N -0.059 120.321 120.500 -0.199 0.000 2.235 74 R HA 0.042 4.383 4.340 0.003 0.000 0.213 74 R C -0.144 176.013 176.300 -0.239 0.000 1.059 74 R CA 0.563 56.510 56.100 -0.254 0.000 0.997 74 R CB -0.097 29.988 30.300 -0.360 0.000 0.884 74 R HN 0.395 nan 8.270 nan 0.000 0.462 75 Y N -0.225 120.046 120.300 -0.049 0.000 2.299 75 Y HA 0.228 4.779 4.550 0.002 0.000 0.326 75 Y C 0.357 176.217 175.900 -0.067 0.000 1.164 75 Y CA -0.894 57.165 58.100 -0.068 0.000 1.234 75 Y CB 1.642 40.054 38.460 -0.081 0.000 1.219 75 Y HN -0.262 nan 8.280 nan 0.000 0.497 76 S N 4.111 119.866 115.700 0.091 0.000 2.779 76 S HA 0.602 5.073 4.470 0.003 0.000 0.293 76 S C -1.149 173.429 174.600 -0.038 0.000 1.150 76 S CA -0.591 57.620 58.200 0.018 0.000 1.057 76 S CB -0.191 63.008 63.200 -0.000 0.000 1.021 76 S HN 0.556 nan 8.310 nan 0.000 0.485 77 I N 5.317 125.866 120.570 -0.035 0.000 2.336 77 I HA 0.596 4.767 4.170 0.003 0.000 0.292 77 I C 0.417 176.534 176.117 -0.001 0.000 0.991 77 I CA -0.729 60.537 61.300 -0.057 0.000 1.227 77 I CB 1.013 38.989 38.000 -0.041 0.000 1.366 77 I HN 0.422 nan 8.210 nan 0.000 0.466 78 R N 3.678 124.185 120.500 0.012 0.000 2.855 78 R HA 0.367 4.708 4.340 0.003 0.000 0.266 78 R C -0.513 175.824 176.300 0.062 0.000 1.034 78 R CA -1.034 55.085 56.100 0.032 0.000 0.944 78 R CB 1.325 31.634 30.300 0.015 0.000 1.219 78 R HN 0.569 nan 8.270 nan 0.000 0.474 79 E N 1.391 121.623 120.200 0.054 0.000 2.210 79 E HA -0.318 4.034 4.350 0.003 0.000 0.201 79 E C -0.622 176.025 176.600 0.078 0.000 1.339 79 E CA 0.970 57.406 56.400 0.061 0.000 0.699 79 E CB -1.134 28.602 29.700 0.060 0.000 1.126 79 E HN 0.726 nan 8.360 nan 0.000 0.355 80 N N -1.114 117.630 118.700 0.072 0.000 2.754 80 N HA -0.275 4.467 4.740 0.003 0.000 0.248 80 N C 0.614 176.190 175.510 0.110 0.000 1.093 80 N CA 2.371 55.465 53.050 0.075 0.000 0.699 80 N CB -1.114 37.406 38.487 0.056 0.000 1.016 80 N HN 0.884 nan 8.380 nan 0.000 0.552 81 G N -1.639 107.258 108.800 0.160 0.000 2.199 81 G HA2 -0.384 3.577 3.960 0.003 0.000 0.254 81 G HA3 -0.384 3.577 3.960 0.003 0.000 0.254 81 G C 0.650 175.815 174.900 0.441 0.000 0.982 81 G CA 0.638 45.918 45.100 0.301 0.000 0.632 81 G HN 0.581 nan 8.290 nan 0.000 0.529 82 Q N -0.638 119.327 119.800 0.275 0.000 2.297 82 Q HA 0.281 4.622 4.340 0.003 0.000 0.204 82 Q C 0.897 177.110 176.000 0.356 0.000 0.962 82 Q CA 0.632 56.606 55.803 0.284 0.000 0.879 82 Q CB 0.211 29.043 28.738 0.157 0.000 0.947 82 Q HN 0.588 nan 8.270 nan 0.000 0.462 83 L N 1.413 122.779 121.223 0.239 0.000 2.349 83 L HA 0.407 4.749 4.340 0.003 0.000 0.278 83 L C -1.142 175.658 176.870 -0.117 0.000 0.996 83 L CA -0.896 54.000 54.840 0.095 0.000 0.825 83 L CB 1.640 43.722 42.059 0.039 0.000 1.243 83 L HN 0.028 nan 8.230 nan 0.000 0.412 84 L N 3.298 124.277 121.223 -0.406 0.000 2.298 84 L HA 0.586 4.928 4.340 0.003 0.000 0.284 84 L C -0.391 176.304 176.870 -0.292 0.000 1.013 84 L CA 0.386 54.844 54.840 -0.638 0.000 0.824 84 L CB 1.758 42.915 42.059 -1.503 0.000 1.221 84 L HN 0.449 nan 8.230 nan 0.000 0.418 85 T N 6.358 120.811 114.554 -0.168 0.000 2.797 85 T HA 0.569 4.920 4.350 0.003 0.000 0.279 85 T C -0.054 174.640 174.700 -0.010 0.000 0.991 85 T CA -0.149 61.897 62.100 -0.090 0.000 0.979 85 T CB 0.940 69.766 68.868 -0.070 0.000 0.943 85 T HN 0.429 nan 8.240 nan 0.000 0.444 86 I N 3.943 124.508 120.570 -0.008 0.000 2.315 86 I HA 0.224 4.395 4.170 0.003 0.000 0.291 86 I C 1.191 177.279 176.117 -0.048 0.000 1.006 86 I CA -0.402 60.905 61.300 0.011 0.000 1.265 86 I CB 1.223 39.240 38.000 0.029 0.000 1.387 86 I HN 0.585 nan 8.210 nan 0.000 0.475 87 L N 3.849 125.034 121.223 -0.063 0.000 2.240 87 L HA 0.031 4.372 4.340 0.003 0.000 0.211 87 L C 0.907 177.739 176.870 -0.062 0.000 1.106 87 L CA 0.944 55.748 54.840 -0.059 0.000 0.793 87 L CB -0.117 41.909 42.059 -0.055 0.000 0.927 87 L HN 0.585 nan 8.230 nan 0.000 0.446 88 S N -0.413 115.242 115.700 -0.074 0.000 2.609 88 S HA 0.310 4.782 4.470 0.003 0.000 0.250 88 S C -0.594 173.967 174.600 -0.064 0.000 1.112 88 S CA -0.595 57.567 58.200 -0.063 0.000 1.102 88 S CB 0.831 63.995 63.200 -0.060 0.000 1.124 88 S HN -0.150 nan 8.310 nan 0.000 0.460 89 V N 4.819 124.703 119.914 -0.049 0.000 2.655 89 V HA 0.287 4.408 4.120 0.003 0.000 0.300 89 V C 0.474 176.555 176.094 -0.022 0.000 1.044 89 V CA 0.551 62.832 62.300 -0.031 0.000 1.095 89 V CB 0.943 32.748 31.823 -0.029 0.000 0.952 89 V HN 0.844 nan 8.190 nan 0.000 0.485 90 E N 2.382 122.577 120.200 -0.008 0.000 2.336 90 E HA 0.290 4.642 4.350 0.003 0.000 0.267 90 E C 0.005 176.618 176.600 0.022 0.000 0.906 90 E CA -0.827 55.572 56.400 -0.002 0.000 0.781 90 E CB 1.515 31.206 29.700 -0.014 0.000 1.261 90 E HN 0.577 nan 8.360 nan 0.000 0.436 91 D N 0.429 120.840 120.400 0.019 0.000 2.172 91 D HA -0.180 4.462 4.640 0.003 0.000 0.196 91 D C 1.804 178.131 176.300 0.044 0.000 0.999 91 D CA 1.863 55.880 54.000 0.029 0.000 0.856 91 D CB -0.193 40.618 40.800 0.019 0.000 0.934 91 D HN 0.393 nan 8.370 nan 0.000 0.453 92 S N 0.088 115.812 115.700 0.039 0.000 2.474 92 S HA -0.115 4.356 4.470 0.003 0.000 0.235 92 S C 1.309 175.958 174.600 0.082 0.000 0.997 92 S CA 0.691 58.919 58.200 0.047 0.000 0.949 92 S CB 0.002 63.220 63.200 0.030 0.000 0.766 92 S HN 0.106 nan 8.310 nan 0.000 0.517 93 D N 1.834 122.302 120.400 0.113 0.000 2.312 93 D HA 0.008 4.649 4.640 0.003 0.000 0.211 93 D C 0.419 176.892 176.300 0.289 0.000 0.964 93 D CA 0.504 54.638 54.000 0.223 0.000 0.877 93 D CB -0.443 40.488 40.800 0.217 0.000 0.924 93 D HN 0.502 nan 8.370 nan 0.000 0.515 94 D N 0.344 120.855 120.400 0.184 0.000 2.458 94 D HA 0.238 4.880 4.640 0.003 0.000 0.243 94 D C 0.720 177.129 176.300 0.182 0.000 1.146 94 D CA 0.890 55.000 54.000 0.183 0.000 0.877 94 D CB 0.904 41.768 40.800 0.107 0.000 1.176 94 D HN 0.218 nan 8.370 nan 0.000 0.461 95 G N 2.566 111.507 108.800 0.234 0.000 2.302 95 G HA2 0.037 3.999 3.960 0.003 0.000 0.264 95 G HA3 0.037 3.999 3.960 0.003 0.000 0.264 95 G C -1.062 173.959 174.900 0.201 0.000 1.335 95 G CA -0.697 44.489 45.100 0.143 0.000 0.982 95 G HN 0.509 nan 8.290 nan 0.000 0.473 96 I N 0.941 121.534 120.570 0.037 0.000 2.336 96 I HA 0.498 4.670 4.170 0.003 0.000 0.292 96 I C -0.835 175.212 176.117 -0.117 0.000 0.991 96 I CA -0.563 60.762 61.300 0.041 0.000 1.227 96 I CB 1.241 39.241 38.000 -0.001 0.000 1.366 96 I HN 0.418 nan 8.210 nan 0.000 0.466 97 Y N 4.425 124.631 120.300 -0.157 0.000 2.393 97 Y HA 0.539 5.091 4.550 0.002 0.000 0.341 97 Y C -0.180 175.599 175.900 -0.202 0.000 0.988 97 Y CA -0.571 57.378 58.100 -0.252 0.000 1.078 97 Y CB 1.985 40.024 38.460 -0.701 0.000 1.203 97 Y HN 0.479 nan 8.280 nan 0.000 0.453 98 c N 2.269 120.855 118.600 -0.025 0.000 2.609 98 c HA 0.643 5.214 4.570 0.003 0.000 0.313 98 c C -0.375 173.537 174.090 -0.296 0.000 1.175 98 c CA -1.387 54.865 56.329 -0.129 0.000 1.434 98 c CB -0.109 42.327 42.510 -0.123 0.000 2.005 98 c HN 1.020 nan 8.230 nan 0.000 0.471 99 c N 1.496 119.764 118.600 -0.553 0.000 2.376 99 c HA 0.933 5.504 4.570 0.003 0.000 0.335 99 c C -0.079 173.716 174.090 -0.492 0.000 1.229 99 c CA -0.206 55.571 56.329 -0.921 0.000 1.867 99 c CB 0.389 41.998 42.510 -1.501 0.000 2.319 99 c HN 0.858 nan 8.230 nan 0.000 0.515 100 T N 2.275 116.576 114.554 -0.421 0.000 2.848 100 T HA 0.737 5.088 4.350 0.003 0.000 0.285 100 T C -0.240 174.328 174.700 -0.219 0.000 0.995 100 T CA -0.031 61.918 62.100 -0.252 0.000 0.970 100 T CB 1.541 70.302 68.868 -0.177 0.000 0.976 100 T HN 1.240 nan 8.240 nan 0.000 0.441 101 A N 3.772 126.497 122.820 -0.159 0.000 2.303 101 A HA 0.752 5.073 4.320 0.003 0.000 0.320 101 A C -0.341 177.194 177.584 -0.082 0.000 1.192 101 A CA -0.765 51.201 52.037 -0.118 0.000 0.821 101 A CB 0.588 19.526 19.000 -0.102 0.000 1.188 101 A HN 0.732 nan 8.150 nan 0.000 0.492 102 N N 1.867 120.525 118.700 -0.069 0.000 2.352 102 N HA 0.243 4.985 4.740 0.003 0.000 0.291 102 N C -0.717 174.763 175.510 -0.050 0.000 1.040 102 N CA -0.328 52.689 53.050 -0.055 0.000 0.864 102 N CB 1.998 40.454 38.487 -0.052 0.000 1.440 102 N HN 0.797 nan 8.380 nan 0.000 0.483 103 N N 1.101 119.772 118.700 -0.048 0.000 2.194 103 N HA 0.106 4.848 4.740 0.003 0.000 0.231 103 N C 0.839 176.314 175.510 -0.059 0.000 1.247 103 N CA 0.261 53.275 53.050 -0.059 0.000 0.884 103 N CB 0.386 38.834 38.487 -0.065 0.000 1.146 103 N HN 0.724 nan 8.380 nan 0.000 0.516 104 G N -0.227 108.546 108.800 -0.044 0.000 2.162 104 G HA2 -0.239 3.722 3.960 0.003 0.000 0.260 104 G HA3 -0.239 3.722 3.960 0.003 0.000 0.260 104 G C -0.549 174.334 174.900 -0.029 0.000 0.976 104 G CA 0.594 45.672 45.100 -0.037 0.000 0.655 104 G HN 0.339 nan 8.290 nan 0.000 0.533 105 V N 0.198 120.096 119.914 -0.026 0.000 2.540 105 V HA 0.820 4.942 4.120 0.003 0.000 0.302 105 V C 1.216 177.304 176.094 -0.010 0.000 1.035 105 V CA 0.369 62.662 62.300 -0.013 0.000 0.873 105 V CB 0.901 32.723 31.823 -0.002 0.000 0.992 105 V HN 2.001 nan 8.190 nan 0.000 0.428 106 G N 4.309 113.104 108.800 -0.007 0.000 2.569 106 G HA2 -0.006 3.955 3.960 0.003 0.000 0.259 106 G HA3 -0.006 3.955 3.960 0.003 0.000 0.259 106 G C 0.391 175.283 174.900 -0.014 0.000 1.263 106 G CA -0.153 44.943 45.100 -0.008 0.000 0.928 106 G HN 1.496 nan 8.290 nan 0.000 0.572 107 G N -0.362 108.428 108.800 -0.015 0.000 2.476 107 G HA2 0.734 4.696 3.960 0.003 0.000 0.269 107 G HA3 0.734 4.696 3.960 0.003 0.000 0.269 107 G C 0.497 175.380 174.900 -0.027 0.000 1.195 107 G CA 0.873 45.960 45.100 -0.021 0.000 0.843 107 G HN 1.983 nan 8.290 nan 0.000 0.545 108 A N -0.179 122.621 122.820 -0.034 0.000 2.406 108 A HA 0.578 4.899 4.320 0.003 0.000 0.243 108 A C 0.435 177.990 177.584 -0.048 0.000 1.082 108 A CA 0.143 52.154 52.037 -0.045 0.000 0.786 108 A CB 0.457 19.427 19.000 -0.051 0.000 1.029 108 A HN 1.870 nan 8.150 nan 0.000 0.495 109 V N -0.777 119.101 119.914 -0.060 0.000 2.823 109 V HA 0.848 4.969 4.120 0.003 0.000 0.312 109 V C -0.607 175.433 176.094 -0.090 0.000 1.072 109 V CA -0.685 61.577 62.300 -0.063 0.000 0.937 109 V CB 1.510 33.302 31.823 -0.053 0.000 1.013 109 V HN 1.030 nan 8.190 nan 0.000 0.430 110 E N 1.600 121.748 120.200 -0.086 0.000 2.317 110 E HA 0.725 5.076 4.350 0.003 0.000 0.270 110 E C -1.423 175.119 176.600 -0.096 0.000 0.885 110 E CA -0.545 55.788 56.400 -0.112 0.000 0.760 110 E CB 2.408 32.048 29.700 -0.099 0.000 1.227 110 E HN 0.970 nan 8.360 nan 0.000 0.434 111 S N 2.104 117.730 115.700 -0.123 0.000 2.571 111 S HA 0.536 5.007 4.470 0.003 0.000 0.284 111 S C -1.461 173.089 174.600 -0.084 0.000 1.128 111 S CA -0.562 57.589 58.200 -0.082 0.000 0.970 111 S CB 0.766 63.929 63.200 -0.063 0.000 1.039 111 S HN 0.586 nan 8.310 nan 0.000 0.485 112 c N 3.579 122.157 118.600 -0.037 0.000 2.455 112 c HA 0.962 5.534 4.570 0.003 0.000 0.320 112 c C 1.006 175.116 174.090 0.034 0.000 1.226 112 c CA -0.412 55.905 56.329 -0.020 0.000 1.569 112 c CB 0.502 42.998 42.510 -0.023 0.000 2.200 112 c HN 1.028 nan 8.230 nan 0.000 0.491 113 G N 0.837 109.674 108.800 0.062 0.000 3.176 113 G HA2 0.892 4.854 3.960 0.003 0.000 0.272 113 G HA3 0.892 4.854 3.960 0.003 0.000 0.272 113 G C -1.523 173.490 174.900 0.188 0.000 1.349 113 G CA -0.268 44.924 45.100 0.155 0.000 0.953 113 G HN 1.134 nan 8.290 nan 0.000 0.559 114 A N -1.074 121.921 122.820 0.291 0.000 2.435 114 A HA 0.719 5.040 4.320 0.003 0.000 0.304 114 A C -1.600 176.245 177.584 0.435 0.000 1.064 114 A CA -0.555 51.673 52.037 0.319 0.000 0.727 114 A CB 1.947 21.065 19.000 0.196 0.000 1.284 114 A HN 1.129 nan 8.150 nan 0.000 0.415 115 L N 1.058 122.550 121.223 0.449 0.000 2.272 115 L HA 0.465 4.806 4.340 0.003 0.000 0.289 115 L C -0.260 176.722 176.870 0.185 0.000 1.032 115 L CA 0.261 55.269 54.840 0.281 0.000 0.810 115 L CB 1.239 43.438 42.059 0.234 0.000 1.205 115 L HN 0.719 nan 8.230 nan 0.000 0.422 116 Q N 4.665 124.525 119.800 0.101 0.000 2.372 116 Q HA 0.404 4.746 4.340 0.003 0.000 0.259 116 Q C -0.999 175.026 176.000 0.042 0.000 0.993 116 Q CA -0.754 55.091 55.803 0.071 0.000 0.854 116 Q CB 2.070 30.839 28.738 0.051 0.000 1.231 116 Q HN 0.463 nan 8.270 nan 0.000 0.462 117 V N 4.545 124.488 119.914 0.049 0.000 2.408 117 V HA 0.163 4.285 4.120 0.003 0.000 0.267 117 V C 0.268 176.372 176.094 0.017 0.000 1.047 117 V CA -0.157 62.160 62.300 0.030 0.000 0.937 117 V CB 0.228 32.076 31.823 0.041 0.000 0.999 117 V HN 0.580 nan 8.190 nan 0.000 0.472 118 K N 4.908 125.310 120.400 0.004 0.000 2.245 118 K HA 0.794 5.115 4.320 0.003 0.000 0.234 118 K C -0.622 175.976 176.600 -0.005 0.000 1.021 118 K CA -0.878 55.408 56.287 -0.000 0.000 0.898 118 K CB 2.423 34.920 32.500 -0.005 0.000 1.163 118 K HN 0.606 nan 8.250 nan 0.000 0.459 119 M N 0.761 120.357 119.600 -0.007 0.000 2.373 119 M HA 0.205 4.687 4.480 0.003 0.000 0.290 119 M C -1.534 174.758 176.300 -0.013 0.000 1.143 119 M CA -0.538 54.756 55.300 -0.010 0.000 0.949 119 M CB 1.963 34.558 32.600 -0.008 0.000 1.756 119 M HN 0.380 nan 8.290 nan 0.000 0.494 120 K N 3.366 123.757 120.400 -0.015 0.000 2.336 120 K HA 0.307 4.628 4.320 0.003 0.000 0.262 120 K C -2.536 174.051 176.600 -0.022 0.000 0.992 120 K CA -1.178 55.099 56.287 -0.017 0.000 0.927 120 K CB -0.148 32.344 32.500 -0.014 0.000 0.956 120 K HN 0.327 nan 8.250 nan 0.000 0.495 121 P HA 0.011 nan 4.420 nan 0.000 0.268 121 P C -1.017 176.261 177.300 -0.037 0.000 1.204 121 P CA 0.314 63.390 63.100 -0.041 0.000 0.768 121 P CB 0.543 32.204 31.700 -0.065 0.000 0.842 122 K N 3.456 123.836 120.400 -0.033 0.000 2.426 122 K HA 0.451 4.773 4.320 0.003 0.000 0.254 122 K C -0.276 176.305 176.600 -0.033 0.000 0.936 122 K CA -0.556 55.714 56.287 -0.027 0.000 0.801 122 K CB 1.784 34.273 32.500 -0.018 0.000 1.139 122 K HN 0.425 nan 8.250 nan 0.000 0.424 123 I N 3.191 123.739 120.570 -0.037 0.000 2.291 123 I HA 0.027 4.198 4.170 0.003 0.000 0.292 123 I C 1.514 177.618 176.117 -0.021 0.000 1.064 123 I CA -0.146 61.129 61.300 -0.041 0.000 1.269 123 I CB 0.672 38.636 38.000 -0.060 0.000 1.418 123 I HN 0.652 nan 8.210 nan 0.000 0.485 124 T N 2.216 116.761 114.554 -0.014 0.000 3.035 124 T HA 0.013 4.364 4.350 0.003 0.000 0.259 124 T C 1.081 175.782 174.700 0.002 0.000 1.078 124 T CA 0.332 62.429 62.100 -0.005 0.000 1.132 124 T CB 0.170 69.037 68.868 -0.003 0.000 0.900 124 T HN 0.503 nan 8.240 nan 0.000 0.480 125 R N 2.264 122.768 120.500 0.005 0.000 2.576 125 R HA 0.358 4.700 4.340 0.003 0.000 0.283 125 R C -3.142 173.173 176.300 0.024 0.000 1.493 125 R CA -2.108 54.002 56.100 0.016 0.000 1.170 125 R CB 1.634 31.947 30.300 0.022 0.000 1.189 125 R HN 0.205 nan 8.270 nan 0.000 0.542 126 P HA 0.270 nan 4.420 nan 0.000 0.276 126 P C -2.687 174.655 177.300 0.070 0.000 1.244 126 P CA -1.626 61.488 63.100 0.024 0.000 0.801 126 P CB 0.565 32.271 31.700 0.011 0.000 1.006 127 P HA 0.135 nan 4.420 nan 0.000 0.269 127 P C -0.120 177.246 177.300 0.109 0.000 1.215 127 P CA 0.364 63.568 63.100 0.173 0.000 0.780 127 P CB 0.345 32.244 31.700 0.331 0.000 0.898 128 I N -1.532 119.088 120.570 0.083 0.000 3.067 128 I HA 0.508 4.680 4.170 0.003 0.000 0.312 128 I C -0.089 176.062 176.117 0.056 0.000 1.073 128 I CA -1.434 59.902 61.300 0.060 0.000 1.016 128 I CB 1.284 39.307 38.000 0.039 0.000 1.227 128 I HN 0.016 nan 8.210 nan 0.000 0.456 129 N N 2.072 120.801 118.700 0.049 0.000 2.458 129 N HA 0.257 4.999 4.740 0.003 0.000 0.258 129 N C -0.835 174.689 175.510 0.023 0.000 1.219 129 N CA 0.026 53.102 53.050 0.043 0.000 0.902 129 N CB 1.367 39.878 38.487 0.040 0.000 1.076 129 N HN 0.421 nan 8.380 nan 0.000 0.455 130 V N 2.626 122.549 119.914 0.013 0.000 2.577 130 V HA 0.284 4.406 4.120 0.003 0.000 0.303 130 V C -0.023 176.070 176.094 -0.002 0.000 1.042 130 V CA -0.857 61.439 62.300 -0.006 0.000 0.872 130 V CB 1.824 33.625 31.823 -0.037 0.000 0.998 130 V HN 0.463 nan 8.190 nan 0.000 0.423 131 K N 4.877 125.276 120.400 -0.002 0.000 2.240 131 K HA 0.733 5.055 4.320 0.003 0.000 0.271 131 K C -0.942 175.652 176.600 -0.009 0.000 1.018 131 K CA -0.357 55.929 56.287 -0.001 0.000 0.874 131 K CB 2.232 34.734 32.500 0.004 0.000 1.098 131 K HN 0.628 nan 8.250 nan 0.000 0.458 132 I N 3.115 123.678 120.570 -0.012 0.000 2.686 132 I HA 0.317 4.489 4.170 0.003 0.000 0.295 132 I C -0.900 175.210 176.117 -0.011 0.000 1.114 132 I CA -1.105 60.184 61.300 -0.018 0.000 1.038 132 I CB 1.299 39.279 38.000 -0.034 0.000 1.238 132 I HN 0.480 nan 8.210 nan 0.000 0.420 133 I N 5.512 126.076 120.570 -0.010 0.000 2.556 133 I HA 0.081 4.253 4.170 0.003 0.000 0.284 133 I C 0.803 176.916 176.117 -0.007 0.000 1.114 133 I CA 0.332 61.629 61.300 -0.006 0.000 1.418 133 I CB 0.396 38.393 38.000 -0.004 0.000 1.394 133 I HN 0.716 nan 8.210 nan 0.000 0.552 134 E N 4.519 124.717 120.200 -0.003 0.000 2.653 134 E HA -0.002 4.349 4.350 0.003 0.000 0.264 134 E C 1.135 177.734 176.600 -0.001 0.000 0.949 134 E CA 1.063 57.462 56.400 -0.001 0.000 0.953 134 E CB 0.339 30.040 29.700 0.002 0.000 0.925 134 E HN 0.916 nan 8.360 nan 0.000 0.475 135 G N 3.498 112.298 108.800 0.000 0.000 2.234 135 G HA2 -0.259 3.702 3.960 0.003 0.000 0.235 135 G HA3 -0.259 3.702 3.960 0.003 0.000 0.235 135 G C 0.322 175.225 174.900 0.006 0.000 0.997 135 G CA 0.214 45.316 45.100 0.004 0.000 0.623 135 G HN 0.456 nan 8.290 nan 0.000 0.514 136 L N 0.317 121.540 121.223 -0.001 0.000 2.479 136 L HA 0.466 4.807 4.340 0.003 0.000 0.249 136 L C 0.983 177.851 176.870 -0.004 0.000 1.178 136 L CA -0.627 54.212 54.840 -0.002 0.000 0.811 136 L CB 0.705 42.758 42.059 -0.011 0.000 1.187 136 L HN 0.101 nan 8.230 nan 0.000 0.480 137 K N 1.064 121.460 120.400 -0.006 0.000 2.227 137 K HA 0.542 4.864 4.320 0.003 0.000 0.280 137 K C -0.993 175.559 176.600 -0.080 0.000 1.041 137 K CA -0.430 55.837 56.287 -0.032 0.000 0.905 137 K CB 1.409 33.903 32.500 -0.009 0.000 1.068 137 K HN 0.664 nan 8.250 nan 0.000 0.470 138 A N 3.729 126.472 122.820 -0.128 0.000 2.304 138 A HA 0.529 4.850 4.320 0.003 0.000 0.323 138 A C -1.049 176.411 177.584 -0.206 0.000 1.195 138 A CA -0.707 51.236 52.037 -0.158 0.000 0.826 138 A CB 1.269 20.158 19.000 -0.185 0.000 1.184 138 A HN 0.450 nan 8.150 nan 0.000 0.496 139 V N 3.879 123.687 119.914 -0.176 0.000 2.409 139 V HA 0.302 4.423 4.120 0.003 0.000 0.290 139 V C -1.077 174.921 176.094 -0.160 0.000 1.017 139 V CA -0.401 61.790 62.300 -0.182 0.000 0.841 139 V CB 1.086 32.835 31.823 -0.124 0.000 1.003 139 V HN 0.707 nan 8.190 nan 0.000 0.426 140 L N 8.694 129.777 121.223 -0.234 0.000 2.265 140 L HA 0.558 4.900 4.340 0.003 0.000 0.289 140 L C -2.055 174.848 176.870 0.054 0.000 1.033 140 L CA -1.905 52.849 54.840 -0.143 0.000 0.814 140 L CB 1.382 43.233 42.059 -0.346 0.000 1.203 140 L HN 0.390 nan 8.230 nan 0.000 0.423 141 P HA 0.109 nan 4.420 nan 0.000 0.278 141 P C -0.541 176.930 177.300 0.286 0.000 1.238 141 P CA -0.428 62.775 63.100 0.173 0.000 0.794 141 P CB 1.451 33.205 31.700 0.089 0.000 0.955 142 c N 2.598 121.338 118.600 0.233 0.000 3.482 142 c HA 0.248 4.819 4.570 0.003 0.000 0.208 142 c C -0.068 174.045 174.090 0.038 0.000 1.306 142 c CA -0.040 56.343 56.329 0.090 0.000 1.254 142 c CB -1.227 41.257 42.510 -0.044 0.000 1.832 142 c HN 0.533 nan 8.230 nan 0.000 0.554 143 T N 3.694 118.268 114.554 0.033 0.000 2.851 143 T HA 0.491 4.842 4.350 0.003 0.000 0.298 143 T C 0.515 175.211 174.700 -0.007 0.000 0.977 143 T CA 0.514 62.625 62.100 0.018 0.000 1.126 143 T CB 0.804 69.684 68.868 0.020 0.000 0.916 143 T HN 0.820 nan 8.240 nan 0.000 0.529 144 T N 1.255 115.802 114.554 -0.012 0.000 2.906 144 T HA 0.787 5.139 4.350 0.003 0.000 0.295 144 T C -0.500 174.190 174.700 -0.017 0.000 1.061 144 T CA -1.107 60.978 62.100 -0.026 0.000 1.000 144 T CB 1.383 70.224 68.868 -0.045 0.000 1.103 144 T HN 0.443 nan 8.240 nan 0.000 0.486 145 M N 0.896 120.485 119.600 -0.018 0.000 2.662 145 M HA 0.812 5.293 4.480 0.003 0.000 0.310 145 M C 0.122 176.412 176.300 -0.018 0.000 1.204 145 M CA -0.648 54.644 55.300 -0.013 0.000 0.891 145 M CB 2.562 35.157 32.600 -0.009 0.000 1.732 145 M HN 1.223 nan 8.290 nan 0.000 0.467 146 G N 1.293 110.085 108.800 -0.013 0.000 2.384 146 G HA2 0.320 4.282 3.960 0.003 0.000 0.300 146 G HA3 0.320 4.282 3.960 0.003 0.000 0.300 146 G C -2.525 172.370 174.900 -0.009 0.000 1.582 146 G CA -0.704 44.387 45.100 -0.015 0.000 0.875 146 G HN 0.651 nan 8.290 nan 0.000 0.628 147 N N 0.974 119.670 118.700 -0.007 0.000 2.533 147 N HA 0.641 5.382 4.740 0.003 0.000 0.289 147 N C -2.864 172.643 175.510 -0.004 0.000 1.103 147 N CA -1.443 51.606 53.050 -0.002 0.000 0.877 147 N CB 3.022 41.511 38.487 0.004 0.000 1.419 147 N HN 0.247 nan 8.380 nan 0.000 0.517 148 P HA 0.040 nan 4.420 nan 0.000 0.269 148 P C -0.554 176.741 177.300 -0.008 0.000 1.217 148 P CA -0.089 63.008 63.100 -0.004 0.000 0.783 148 P CB 0.517 32.214 31.700 -0.005 0.000 0.898 149 K N 3.256 123.652 120.400 -0.006 0.000 2.453 149 K HA 0.068 4.389 4.320 0.003 0.000 0.280 149 K C -2.115 174.476 176.600 -0.016 0.000 1.045 149 K CA -1.075 55.207 56.287 -0.008 0.000 1.059 149 K CB -0.571 31.927 32.500 -0.003 0.000 0.901 149 K HN 0.296 nan 8.250 nan 0.000 0.475 150 P HA -0.007 nan 4.420 nan 0.000 0.271 150 P C -0.991 176.287 177.300 -0.037 0.000 1.216 150 P CA -0.358 62.718 63.100 -0.039 0.000 0.776 150 P CB 1.130 32.798 31.700 -0.053 0.000 0.881 151 S N 1.598 117.273 115.700 -0.043 0.000 2.537 151 S HA 0.441 4.912 4.470 0.003 0.000 0.275 151 S C -0.228 174.331 174.600 -0.068 0.000 1.272 151 S CA -0.571 57.606 58.200 -0.038 0.000 1.050 151 S CB 0.347 63.529 63.200 -0.030 0.000 0.961 151 S HN 0.164 nan 8.310 nan 0.000 0.496 152 V N 3.449 123.332 119.914 -0.052 0.000 2.459 152 V HA 0.773 4.894 4.120 0.003 0.000 0.295 152 V C 0.172 176.233 176.094 -0.056 0.000 1.029 152 V CA -0.298 61.942 62.300 -0.101 0.000 0.874 152 V CB 1.494 33.269 31.823 -0.081 0.000 0.985 152 V HN 1.200 nan 8.190 nan 0.000 0.438 153 S N 3.139 118.751 115.700 -0.147 0.000 2.661 153 S HA 0.811 5.283 4.470 0.003 0.000 0.285 153 S C -1.768 172.725 174.600 -0.178 0.000 1.138 153 S CA -0.833 57.354 58.200 -0.023 0.000 0.855 153 S CB 1.865 65.064 63.200 -0.002 0.000 1.136 153 S HN 0.487 nan 8.310 nan 0.000 0.484 154 W N 0.049 121.360 121.300 0.018 0.000 2.844 154 W HA 0.729 5.391 4.660 0.003 0.000 0.340 154 W C -0.834 175.716 176.519 0.051 0.000 1.093 154 W CA -0.687 56.693 57.345 0.057 0.000 1.212 154 W CB 1.540 31.065 29.460 0.108 0.000 1.422 154 W HN 0.589 nan 8.180 nan 0.000 0.515 155 I N 3.041 123.776 120.570 0.275 0.000 2.406 155 I HA 0.278 4.449 4.170 0.003 0.000 0.290 155 I C -0.232 175.926 176.117 0.068 0.000 0.999 155 I CA -1.121 60.264 61.300 0.143 0.000 1.124 155 I CB 1.562 39.620 38.000 0.096 0.000 1.289 155 I HN 0.202 nan 8.210 nan 0.000 0.441 156 K N 5.721 126.067 120.400 -0.090 0.000 2.339 156 K HA 0.584 4.905 4.320 0.003 0.000 0.264 156 K C 0.440 176.909 176.600 -0.219 0.000 0.986 156 K CA 0.254 56.300 56.287 -0.403 0.000 0.866 156 K CB 1.286 33.456 32.500 -0.552 0.000 1.103 156 K HN 0.868 nan 8.250 nan 0.000 0.441 157 G N 2.948 111.633 108.800 -0.192 0.000 2.559 157 G HA2 -0.461 3.500 3.960 0.003 0.000 0.282 157 G HA3 -0.461 3.500 3.960 0.003 0.000 0.282 157 G C 0.527 175.399 174.900 -0.046 0.000 1.177 157 G CA 0.605 45.648 45.100 -0.095 0.000 0.960 157 G HN 0.655 nan 8.290 nan 0.000 0.540 158 D N -0.099 120.283 120.400 -0.030 0.000 2.479 158 D HA 0.586 5.227 4.640 0.003 0.000 0.216 158 D C 1.345 177.647 176.300 0.004 0.000 1.110 158 D CA 1.618 55.613 54.000 -0.008 0.000 0.841 158 D CB 0.247 41.042 40.800 -0.009 0.000 1.040 158 D HN 1.428 nan 8.370 nan 0.000 0.505 159 S N -0.749 114.948 115.700 -0.005 0.000 2.651 159 S HA 0.716 5.187 4.470 0.003 0.000 0.291 159 S C 0.398 175.010 174.600 0.021 0.000 1.141 159 S CA -0.143 58.061 58.200 0.008 0.000 1.027 159 S CB 1.775 64.976 63.200 0.001 0.000 1.043 159 S HN 0.867 nan 8.310 nan 0.000 0.530 160 A N 1.235 124.076 122.820 0.035 0.000 2.488 160 A HA 0.430 4.752 4.320 0.003 0.000 0.249 160 A C -0.096 177.527 177.584 0.064 0.000 1.083 160 A CA -0.456 51.615 52.037 0.057 0.000 0.768 160 A CB -0.387 18.643 19.000 0.051 0.000 1.017 160 A HN 0.849 nan 8.150 nan 0.000 0.496 161 L N 3.065 124.353 121.223 0.108 0.000 2.410 161 L HA 0.275 4.617 4.340 0.003 0.000 0.273 161 L C 0.571 177.498 176.870 0.095 0.000 1.144 161 L CA 0.482 55.392 54.840 0.116 0.000 0.863 161 L CB 0.322 42.504 42.059 0.206 0.000 1.140 161 L HN 0.711 nan 8.230 nan 0.000 0.463 162 R N 4.513 125.052 120.500 0.065 0.000 2.265 162 R HA 0.309 4.651 4.340 0.003 0.000 0.319 162 R C -0.474 175.853 176.300 0.044 0.000 1.006 162 R CA -0.593 55.538 56.100 0.051 0.000 0.880 162 R CB 0.921 31.243 30.300 0.036 0.000 1.077 162 R HN 0.642 nan 8.270 nan 0.000 0.454 163 E N 2.073 122.297 120.200 0.040 0.000 2.383 163 E HA 0.007 4.358 4.350 0.003 0.000 0.264 163 E C -0.073 176.540 176.600 0.022 0.000 1.050 163 E CA 0.005 56.421 56.400 0.026 0.000 0.896 163 E CB 0.699 30.414 29.700 0.025 0.000 0.982 163 E HN 0.594 nan 8.360 nan 0.000 0.424 164 N N -1.010 117.701 118.700 0.017 0.000 3.574 164 N HA 0.042 4.783 4.740 0.003 0.000 0.340 164 N C 0.424 175.948 175.510 0.024 0.000 1.650 164 N CA -0.396 52.666 53.050 0.020 0.000 0.762 164 N CB 0.269 38.768 38.487 0.020 0.000 2.206 164 N HN 0.238 nan 8.380 nan 0.000 0.621 165 S N -0.864 114.851 115.700 0.024 0.000 2.374 165 S HA -0.123 4.348 4.470 0.003 0.000 0.227 165 S C 1.352 175.984 174.600 0.054 0.000 1.037 165 S CA 1.533 59.751 58.200 0.029 0.000 1.024 165 S CB -0.339 62.871 63.200 0.018 0.000 0.861 165 S HN 0.514 nan 8.310 nan 0.000 0.456 166 R N -0.605 119.928 120.500 0.055 0.000 2.206 166 R HA 0.377 4.719 4.340 0.003 0.000 0.198 166 R C 0.059 176.384 176.300 0.041 0.000 0.986 166 R CA 0.337 56.492 56.100 0.092 0.000 1.029 166 R CB 0.240 30.580 30.300 0.066 0.000 0.966 166 R HN 0.377 nan 8.270 nan 0.000 0.487 167 I N 1.120 121.690 120.570 0.000 0.000 2.362 167 I HA 0.390 4.562 4.170 0.003 0.000 0.289 167 I C -0.612 175.474 176.117 -0.052 0.000 0.994 167 I CA -0.726 60.540 61.300 -0.057 0.000 1.158 167 I CB 1.905 39.879 38.000 -0.045 0.000 1.315 167 I HN -0.034 nan 8.210 nan 0.000 0.451 168 A N 5.819 128.581 122.820 -0.098 0.000 2.422 168 A HA 0.717 5.038 4.320 0.003 0.000 0.302 168 A C -0.936 176.588 177.584 -0.100 0.000 1.041 168 A CA -0.535 51.462 52.037 -0.067 0.000 0.708 168 A CB 1.616 20.591 19.000 -0.042 0.000 1.257 168 A HN 0.379 nan 8.150 nan 0.000 0.414 169 V N 3.986 123.880 119.914 -0.033 0.000 2.408 169 V HA 0.221 4.343 4.120 0.003 0.000 0.267 169 V C 0.414 176.529 176.094 0.035 0.000 1.047 169 V CA 0.003 62.316 62.300 0.022 0.000 0.937 169 V CB 0.264 32.183 31.823 0.160 0.000 0.999 169 V HN 0.739 nan 8.190 nan 0.000 0.472 170 L N 3.490 124.727 121.223 0.024 0.000 2.475 170 L HA 0.341 4.683 4.340 0.003 0.000 0.253 170 L C 1.647 178.545 176.870 0.047 0.000 1.198 170 L CA -0.489 54.364 54.840 0.021 0.000 0.814 170 L CB 0.430 42.487 42.059 -0.002 0.000 1.134 170 L HN 0.567 nan 8.230 nan 0.000 0.478 171 E N 0.441 120.660 120.200 0.032 0.000 2.265 171 E HA -0.140 4.211 4.350 0.003 0.000 0.196 171 E C 1.972 178.593 176.600 0.036 0.000 0.996 171 E CA 1.409 57.829 56.400 0.032 0.000 0.832 171 E CB 0.045 29.759 29.700 0.022 0.000 0.756 171 E HN 0.752 nan 8.360 nan 0.000 0.491 172 S N -0.824 114.899 115.700 0.038 0.000 2.515 172 S HA 0.053 4.525 4.470 0.003 0.000 0.231 172 S C 1.689 176.328 174.600 0.065 0.000 0.987 172 S CA 0.889 59.114 58.200 0.041 0.000 0.936 172 S CB 0.175 63.396 63.200 0.035 0.000 0.766 172 S HN 0.331 nan 8.310 nan 0.000 0.528 173 G N 0.339 109.198 108.800 0.098 0.000 2.213 173 G HA2 -0.238 3.723 3.960 0.003 0.000 0.236 173 G HA3 -0.238 3.723 3.960 0.003 0.000 0.236 173 G C 0.184 175.282 174.900 0.331 0.000 0.991 173 G CA 0.027 45.226 45.100 0.165 0.000 0.629 173 G HN 0.653 nan 8.290 nan 0.000 0.517 174 S N 0.309 116.138 115.700 0.214 0.000 2.562 174 S HA 0.485 4.956 4.470 0.003 0.000 0.281 174 S C 0.134 174.730 174.600 -0.006 0.000 1.333 174 S CA -0.154 58.152 58.200 0.176 0.000 1.052 174 S CB 1.696 64.921 63.200 0.042 0.000 0.884 174 S HN 0.842 nan 8.310 nan 0.000 0.506 175 L N 4.143 125.136 121.223 -0.383 0.000 2.261 175 L HA 0.387 4.728 4.340 0.003 0.000 0.289 175 L C 0.216 176.786 176.870 -0.499 0.000 1.059 175 L CA 0.054 54.422 54.840 -0.785 0.000 0.816 175 L CB 0.238 41.246 42.059 -1.752 0.000 1.191 175 L HN 0.591 nan 8.230 nan 0.000 0.431 176 R N 5.882 126.169 120.500 -0.355 0.000 2.255 176 R HA 0.571 4.912 4.340 0.003 0.000 0.326 176 R C -1.267 174.830 176.300 -0.339 0.000 0.986 176 R CA -0.458 55.447 56.100 -0.324 0.000 0.847 176 R CB 0.595 30.721 30.300 -0.289 0.000 1.111 176 R HN 0.737 nan 8.270 nan 0.000 0.452 177 I N 5.149 125.525 120.570 -0.322 0.000 2.354 177 I HA 0.238 4.410 4.170 0.003 0.000 0.286 177 I C -0.018 175.979 176.117 -0.199 0.000 1.007 177 I CA -0.895 60.262 61.300 -0.238 0.000 1.167 177 I CB 1.084 38.962 38.000 -0.204 0.000 1.320 177 I HN 0.505 nan 8.210 nan 0.000 0.458 178 H N 5.816 124.843 119.070 -0.070 0.000 2.732 178 H HA 0.051 4.608 4.556 0.003 0.000 0.351 178 H C 0.647 175.949 175.328 -0.043 0.000 1.090 178 H CA 0.361 56.379 56.048 -0.051 0.000 1.431 178 H CB 0.724 30.463 29.762 -0.039 0.000 1.447 178 H HN 0.678 nan 8.280 nan 0.000 0.582 179 N N 1.456 120.224 118.700 0.113 0.000 2.667 179 N HA -0.213 4.529 4.740 0.003 0.000 0.263 179 N C -0.949 174.574 175.510 0.022 0.000 1.038 179 N CA -0.405 52.674 53.050 0.048 0.000 0.749 179 N CB -0.330 38.179 38.487 0.036 0.000 0.892 179 N HN 0.189 nan 8.380 nan 0.000 0.546 180 V N 1.808 121.724 119.914 0.004 0.000 2.584 180 V HA -0.096 4.026 4.120 0.003 0.000 0.303 180 V C 0.792 176.886 176.094 -0.000 0.000 1.035 180 V CA 0.797 63.090 62.300 -0.012 0.000 1.172 180 V CB 1.130 32.935 31.823 -0.031 0.000 0.896 180 V HN 0.379 nan 8.190 nan 0.000 0.486 181 Q N 3.792 123.595 119.800 0.006 0.000 2.241 181 Q HA 0.452 4.793 4.340 0.003 0.000 0.262 181 Q C 1.334 177.345 176.000 0.017 0.000 1.014 181 Q CA -0.104 55.706 55.803 0.012 0.000 0.885 181 Q CB 1.233 29.980 28.738 0.015 0.000 1.311 181 Q HN 0.669 nan 8.270 nan 0.000 0.461 182 K N 1.202 121.612 120.400 0.017 0.000 2.097 182 K HA -0.206 4.115 4.320 0.003 0.000 0.206 182 K C 1.538 178.154 176.600 0.028 0.000 1.049 182 K CA 2.359 58.658 56.287 0.020 0.000 0.933 182 K CB -0.725 31.784 32.500 0.015 0.000 0.717 182 K HN 0.755 nan 8.250 nan 0.000 0.442 183 E N 0.813 121.029 120.200 0.028 0.000 2.268 183 E HA -0.124 4.227 4.350 0.003 0.000 0.195 183 E C 1.302 177.933 176.600 0.052 0.000 0.995 183 E CA 1.012 57.431 56.400 0.032 0.000 0.836 183 E CB 0.028 29.742 29.700 0.025 0.000 0.763 183 E HN 0.517 nan 8.360 nan 0.000 0.491 184 D N 1.502 121.940 120.400 0.063 0.000 2.264 184 D HA -0.005 4.636 4.640 0.003 0.000 0.208 184 D C 0.695 177.101 176.300 0.177 0.000 0.966 184 D CA 1.045 55.111 54.000 0.111 0.000 0.864 184 D CB -0.332 40.504 40.800 0.061 0.000 0.933 184 D HN 0.340 nan 8.370 nan 0.000 0.499 185 A N 0.012 122.902 122.820 0.116 0.000 2.547 185 A HA 0.459 4.780 4.320 0.003 0.000 0.233 185 A C 1.082 178.754 177.584 0.146 0.000 1.067 185 A CA 0.943 53.057 52.037 0.130 0.000 0.763 185 A CB 0.112 19.154 19.000 0.071 0.000 1.007 185 A HN 0.360 nan 8.150 nan 0.000 0.506 186 G N 0.037 108.936 108.800 0.165 0.000 2.325 186 G HA2 0.283 4.244 3.960 0.003 0.000 0.285 186 G HA3 0.283 4.244 3.960 0.003 0.000 0.285 186 G C -1.233 173.743 174.900 0.127 0.000 1.303 186 G CA -0.687 44.461 45.100 0.079 0.000 0.970 186 G HN 0.892 nan 8.290 nan 0.000 0.490 187 Q N -0.072 119.718 119.800 -0.016 0.000 2.290 187 Q HA 0.594 4.936 4.340 0.003 0.000 0.259 187 Q C -1.407 174.551 176.000 -0.070 0.000 0.941 187 Q CA -0.219 55.607 55.803 0.039 0.000 0.912 187 Q CB 1.909 30.658 28.738 0.017 0.000 1.244 187 Q HN 0.480 nan 8.270 nan 0.000 0.441 188 Y N 1.334 121.707 120.300 0.121 0.000 2.485 188 Y HA 0.541 5.093 4.550 0.002 0.000 0.345 188 Y C 0.102 176.135 175.900 0.222 0.000 0.998 188 Y CA -0.926 57.300 58.100 0.209 0.000 1.059 188 Y CB 1.931 40.547 38.460 0.260 0.000 1.234 188 Y HN 0.530 nan 8.280 nan 0.000 0.461 189 R N 0.930 121.653 120.500 0.373 0.000 2.707 189 R HA 0.813 5.154 4.340 0.003 0.000 0.272 189 R C -1.560 174.665 176.300 -0.125 0.000 1.011 189 R CA -0.818 55.371 56.100 0.148 0.000 0.893 189 R CB 0.985 31.342 30.300 0.095 0.000 1.233 189 R HN 0.825 nan 8.270 nan 0.000 0.464 190 c N 0.240 118.500 118.600 -0.566 0.000 2.399 190 c HA 0.916 5.488 4.570 0.003 0.000 0.348 190 c C -0.162 173.594 174.090 -0.557 0.000 1.183 190 c CA -0.704 55.013 56.329 -1.021 0.000 2.023 190 c CB 1.076 42.609 42.510 -1.628 0.000 2.361 190 c HN 0.527 nan 8.230 nan 0.000 0.521 191 V N 1.931 121.513 119.914 -0.554 0.000 2.525 191 V HA 0.741 4.862 4.120 0.003 0.000 0.299 191 V C 0.260 176.111 176.094 -0.404 0.000 1.034 191 V CA -0.188 61.794 62.300 -0.531 0.000 0.863 191 V CB 1.251 32.728 31.823 -0.577 0.000 0.999 191 V HN 1.374 nan 8.190 nan 0.000 0.423 192 A N 4.590 127.203 122.820 -0.344 0.000 2.303 192 A HA 0.848 5.169 4.320 0.003 0.000 0.320 192 A C -0.493 176.977 177.584 -0.189 0.000 1.192 192 A CA -0.635 51.268 52.037 -0.223 0.000 0.821 192 A CB 1.154 20.053 19.000 -0.169 0.000 1.188 192 A HN 0.748 nan 8.150 nan 0.000 0.492 193 K N 2.451 122.767 120.400 -0.140 0.000 2.471 193 K HA 0.445 4.766 4.320 0.003 0.000 0.252 193 K C -1.120 175.440 176.600 -0.067 0.000 0.938 193 K CA -0.516 55.706 56.287 -0.109 0.000 0.796 193 K CB 1.220 33.652 32.500 -0.114 0.000 1.161 193 K HN 0.954 nan 8.250 nan 0.000 0.425 194 N N 0.316 118.986 118.700 -0.050 0.000 3.038 194 N HA 0.127 4.868 4.740 0.003 0.000 0.307 194 N C 0.371 175.867 175.510 -0.023 0.000 1.441 194 N CA -0.535 52.495 53.050 -0.032 0.000 0.772 194 N CB 0.771 39.242 38.487 -0.026 0.000 1.651 194 N HN 0.365 nan 8.380 nan 0.000 0.593 195 S N -1.041 114.649 115.700 -0.016 0.000 2.474 195 S HA -0.009 4.462 4.470 0.003 0.000 0.235 195 S C 1.304 175.898 174.600 -0.010 0.000 0.997 195 S CA 0.501 58.694 58.200 -0.011 0.000 0.949 195 S CB -0.684 62.511 63.200 -0.008 0.000 0.766 195 S HN 0.516 nan 8.310 nan 0.000 0.517 196 L N 0.347 121.562 121.223 -0.013 0.000 2.463 196 L HA 0.435 4.777 4.340 0.003 0.000 0.219 196 L C 1.266 178.131 176.870 -0.009 0.000 1.088 196 L CA 0.305 55.138 54.840 -0.011 0.000 0.849 196 L CB -0.171 41.880 42.059 -0.012 0.000 1.012 196 L HN 0.569 nan 8.230 nan 0.000 0.468 197 G N -0.995 107.798 108.800 -0.012 0.000 2.356 197 G HA2 0.399 4.361 3.960 0.003 0.000 0.294 197 G HA3 0.399 4.361 3.960 0.003 0.000 0.294 197 G C -1.435 173.454 174.900 -0.018 0.000 1.423 197 G CA -0.407 44.690 45.100 -0.006 0.000 0.806 197 G HN -0.252 nan 8.290 nan 0.000 0.527 198 T N 0.093 114.644 114.554 -0.005 0.000 2.881 198 T HA 0.746 5.097 4.350 0.003 0.000 0.290 198 T C -0.153 174.532 174.700 -0.026 0.000 1.000 198 T CA 0.186 62.254 62.100 -0.053 0.000 0.978 198 T CB 1.653 70.493 68.868 -0.046 0.000 0.997 198 T HN 1.434 nan 8.240 nan 0.000 0.443 199 A N 2.791 125.542 122.820 -0.115 0.000 2.318 199 A HA 0.784 5.105 4.320 0.003 0.000 0.324 199 A C -1.529 175.944 177.584 -0.185 0.000 1.170 199 A CA -0.594 51.407 52.037 -0.060 0.000 0.810 199 A CB 0.539 19.503 19.000 -0.060 0.000 1.198 199 A HN 0.803 nan 8.150 nan 0.000 0.484 200 Y N 1.545 121.802 120.300 -0.072 0.000 2.335 200 Y HA 0.435 4.986 4.550 0.002 0.000 0.338 200 Y C 1.136 176.988 175.900 -0.080 0.000 0.977 200 Y CA -0.187 57.863 58.100 -0.084 0.000 1.114 200 Y CB 1.936 40.360 38.460 -0.060 0.000 1.182 200 Y HN 0.797 nan 8.280 nan 0.000 0.463 201 S N 3.036 118.739 115.700 0.006 0.000 2.593 201 S HA 0.317 4.789 4.470 0.003 0.000 0.269 201 S C -0.090 174.538 174.600 0.048 0.000 1.334 201 S CA -1.044 57.153 58.200 -0.004 0.000 1.015 201 S CB 0.704 63.862 63.200 -0.070 0.000 0.912 201 S HN 0.403 nan 8.310 nan 0.000 0.541 202 K N 0.777 121.202 120.400 0.041 0.000 2.355 202 K HA 0.253 4.574 4.320 0.003 0.000 0.270 202 K C -0.199 176.442 176.600 0.068 0.000 1.003 202 K CA -0.521 55.795 56.287 0.048 0.000 0.957 202 K CB 0.005 32.528 32.500 0.037 0.000 0.939 202 K HN 0.619 nan 8.250 nan 0.000 0.482 203 L N 3.084 124.349 121.223 0.071 0.000 2.499 203 L HA 0.030 4.371 4.340 0.003 0.000 0.273 203 L C -0.168 176.764 176.870 0.103 0.000 1.195 203 L CA 0.224 55.120 54.840 0.094 0.000 0.882 203 L CB 0.408 42.506 42.059 0.064 0.000 1.133 203 L HN 0.390 nan 8.230 nan 0.000 0.483 204 V N 1.585 121.590 119.914 0.152 0.000 3.001 204 V HA 0.677 4.798 4.120 0.003 0.000 0.314 204 V C -0.503 175.691 176.094 0.167 0.000 1.099 204 V CA -1.310 61.074 62.300 0.140 0.000 0.989 204 V CB 1.864 33.771 31.823 0.140 0.000 1.040 204 V HN 0.662 nan 8.190 nan 0.000 0.434 205 K N 2.164 122.638 120.400 0.123 0.000 2.234 205 K HA 0.642 4.963 4.320 0.003 0.000 0.277 205 K C -1.005 175.664 176.600 0.115 0.000 1.038 205 K CA -0.521 55.840 56.287 0.123 0.000 0.888 205 K CB 1.267 33.813 32.500 0.077 0.000 1.091 205 K HN 0.822 nan 8.250 nan 0.000 0.467 206 L N 4.132 125.452 121.223 0.162 0.000 2.259 206 L HA 0.354 4.695 4.340 0.003 0.000 0.288 206 L C -0.687 176.231 176.870 0.079 0.000 1.051 206 L CA 0.140 55.031 54.840 0.085 0.000 0.824 206 L CB 0.763 42.840 42.059 0.029 0.000 1.206 206 L HN 0.699 nan 8.230 nan 0.000 0.429 207 E N 3.817 124.043 120.200 0.043 0.000 2.174 207 E HA 0.454 4.805 4.350 0.003 0.000 0.282 207 E C -1.426 175.185 176.600 0.019 0.000 0.992 207 E CA -0.734 55.687 56.400 0.034 0.000 0.803 207 E CB 1.389 31.105 29.700 0.028 0.000 1.090 207 E HN 0.479 nan 8.360 nan 0.000 0.396 208 V N 5.200 125.126 119.914 0.021 0.000 2.370 208 V HA 0.205 4.326 4.120 0.003 0.000 0.279 208 V C -0.258 175.841 176.094 0.010 0.000 1.029 208 V CA -0.766 61.541 62.300 0.011 0.000 0.870 208 V CB 1.373 33.205 31.823 0.014 0.000 0.984 208 V HN 0.658 nan 8.190 nan 0.000 0.451 209 E N 3.478 123.681 120.200 0.005 0.000 2.174 209 E HA 0.361 4.713 4.350 0.003 0.000 0.282 209 E C -0.679 175.923 176.600 0.004 0.000 0.992 209 E CA -0.428 55.975 56.400 0.005 0.000 0.803 209 E CB 2.553 32.255 29.700 0.003 0.000 1.090 209 E HN 0.386 nan 8.360 nan 0.000 0.396 210 V N 3.937 123.854 119.914 0.005 0.000 2.293 210 V HA 0.622 4.743 4.120 0.003 0.000 0.275 210 V C -0.486 175.610 176.094 0.003 0.000 1.021 210 V CA -0.304 61.998 62.300 0.004 0.000 0.815 210 V CB -0.259 31.567 31.823 0.005 0.000 1.025 210 V HN 0.577 nan 8.190 nan 0.000 0.448 211 F N 0.000 119.951 119.950 0.002 0.000 2.286 211 F HA 0.000 4.529 4.527 0.003 0.000 0.279 211 F CA 0.000 58.001 58.000 0.002 0.000 1.383 211 F CB 0.000 nan 39.000 nan 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574