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 1nen_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIRNVKKQRP VNLDLQTIRF PITAIASILH RVSGVITFVA VGILLWLLGT DATA SEQUENCE SLSSPEGFEQ ASAIMGSFFV KFIMWGILTA LAYHVVVGIR HMMMDFGYLE DATA SEQUENCE ETFEAGKRSA KISFVITVVL SLLAGVLVW 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N 0.978 121.549 120.570 0.002 0.000 3.264 2 I HA 0.405 4.575 4.170 0.000 0.000 0.227 2 I C 0.061 176.179 176.117 0.002 0.000 1.290 2 I CA -0.725 60.576 61.300 0.002 0.000 0.734 2 I CB 0.259 38.260 38.000 0.002 0.000 1.745 2 I HN 0.663 nan 8.210 nan 0.000 0.908 3 R N 2.016 122.517 120.500 0.002 0.000 2.242 3 R HA 0.140 4.480 4.340 0.000 0.000 0.334 3 R C -0.074 176.227 176.300 0.001 0.000 1.071 3 R CA 0.285 56.386 56.100 0.001 0.000 0.922 3 R CB -0.146 30.154 30.300 0.001 0.000 1.023 3 R HN 0.848 nan 8.270 nan 0.000 0.458 4 N N 1.105 119.805 118.700 0.001 0.000 2.783 4 N HA -0.180 4.560 4.740 0.000 0.000 0.247 4 N C -1.671 173.840 175.510 0.001 0.000 1.089 4 N CA -0.024 53.027 53.050 0.001 0.000 0.690 4 N CB -0.115 38.372 38.487 0.001 0.000 0.991 4 N HN 0.221 nan 8.380 nan 0.000 0.552 5 V N 0.574 120.488 119.914 0.001 0.000 2.737 5 V HA 0.294 4.414 4.120 0.000 0.000 0.298 5 V C -0.100 175.995 176.094 0.001 0.000 1.163 5 V CA -0.801 61.499 62.300 0.001 0.000 0.925 5 V CB 1.794 33.618 31.823 0.001 0.000 1.037 5 V HN 0.209 nan 8.190 nan 0.000 0.433 6 K N 2.076 122.477 120.400 0.001 0.000 2.450 6 K HA 0.665 4.985 4.320 0.000 0.000 0.248 6 K C -0.685 175.915 176.600 0.001 0.000 1.056 6 K CA -0.857 55.431 56.287 0.001 0.000 0.974 6 K CB 1.077 33.577 32.500 0.001 0.000 1.334 6 K HN 0.595 nan 8.250 nan 0.000 0.516 7 K N 1.636 122.037 120.400 0.002 0.000 5.705 7 K HA -0.252 4.068 4.320 0.000 0.000 0.638 7 K C -0.877 175.724 176.600 0.002 0.000 1.874 7 K CA 0.740 57.028 56.287 0.002 0.000 1.442 7 K CB -0.437 32.064 32.500 0.001 0.000 1.832 7 K HN 0.542 nan 8.250 nan 0.000 0.290 8 Q N 4.428 124.230 119.800 0.002 0.000 2.339 8 Q HA 0.197 4.537 4.340 0.000 0.000 0.268 8 Q C -0.626 175.375 176.000 0.003 0.000 1.027 8 Q CA -0.847 54.958 55.803 0.003 0.000 0.759 8 Q CB 1.042 29.782 28.738 0.003 0.000 1.244 8 Q HN 0.379 nan 8.270 nan 0.000 0.464 9 R N 3.365 123.866 120.500 0.002 0.000 2.678 9 R HA 0.063 4.403 4.340 0.000 0.000 0.264 9 R C -1.997 174.305 176.300 0.003 0.000 0.995 9 R CA -0.527 55.575 56.100 0.002 0.000 1.098 9 R CB -0.272 30.029 30.300 0.001 0.000 0.949 9 R HN 0.498 nan 8.270 nan 0.000 0.422 10 P HA 0.181 nan 4.420 nan 0.000 0.274 10 P C -1.039 176.264 177.300 0.004 0.000 1.256 10 P CA -0.410 62.693 63.100 0.004 0.000 0.795 10 P CB 0.761 32.463 31.700 0.004 0.000 1.038 11 V N 0.817 120.735 119.914 0.006 0.000 2.808 11 V HA 0.315 4.435 4.120 0.000 0.000 0.308 11 V C -0.425 175.674 176.094 0.008 0.000 1.099 11 V CA -0.730 61.573 62.300 0.006 0.000 0.920 11 V CB 1.996 33.824 31.823 0.009 0.000 1.014 11 V HN 0.496 nan 8.190 nan 0.000 0.425 12 N N 4.110 122.813 118.700 0.005 0.000 2.415 12 N HA 0.409 5.149 4.740 0.000 0.000 0.246 12 N C -0.431 175.086 175.510 0.012 0.000 1.078 12 N CA 0.125 53.178 53.050 0.006 0.000 0.942 12 N CB 0.476 38.962 38.487 -0.002 0.000 1.140 12 N HN 0.721 nan 8.380 nan 0.000 0.501 13 L N 1.853 123.089 121.223 0.022 0.000 3.524 13 L HA 0.198 4.539 4.340 0.000 0.000 0.337 13 L C -0.331 176.569 176.870 0.051 0.000 1.330 13 L CA -0.276 54.586 54.840 0.037 0.000 0.966 13 L CB 0.421 42.502 42.059 0.036 0.000 1.395 13 L HN 0.450 nan 8.230 nan 0.000 0.616 14 D N 1.399 121.826 120.400 0.045 0.000 2.344 14 D HA 0.109 4.749 4.640 0.000 0.000 0.253 14 D C 1.226 177.579 176.300 0.089 0.000 1.255 14 D CA -0.024 54.009 54.000 0.054 0.000 0.894 14 D CB 1.191 42.015 40.800 0.040 0.000 1.067 14 D HN 0.216 nan 8.370 nan 0.000 0.492 15 L N 3.068 124.364 121.223 0.120 0.000 2.191 15 L HA -0.200 4.140 4.340 0.000 0.000 0.212 15 L C 2.077 179.084 176.870 0.228 0.000 1.103 15 L CA 0.959 55.933 54.840 0.223 0.000 0.769 15 L CB -0.265 41.900 42.059 0.178 0.000 0.908 15 L HN 0.444 nan 8.230 nan 0.000 0.438 16 Q N -0.900 118.975 119.800 0.125 0.000 2.436 16 Q HA -0.091 4.249 4.340 0.000 0.000 0.209 16 Q C 1.801 177.855 176.000 0.091 0.000 0.965 16 Q CA 1.174 57.038 55.803 0.101 0.000 0.910 16 Q CB 0.017 28.790 28.738 0.059 0.000 0.980 16 Q HN 0.378 nan 8.270 nan 0.000 0.491 17 T N 0.152 114.755 114.554 0.082 0.000 3.057 17 T HA 0.181 4.531 4.350 0.000 0.000 0.254 17 T C 0.516 175.231 174.700 0.025 0.000 1.094 17 T CA 0.272 62.399 62.100 0.046 0.000 1.088 17 T CB 0.304 69.189 68.868 0.029 0.000 0.934 17 T HN 0.087 nan 8.240 nan 0.000 0.497 18 I N 1.909 122.506 120.570 0.046 0.000 2.377 18 I HA 0.368 4.538 4.170 0.000 0.000 0.293 18 I C 0.277 176.344 176.117 -0.083 0.000 0.987 18 I CA -0.973 60.265 61.300 -0.104 0.000 1.185 18 I CB 1.628 39.449 38.000 -0.298 0.000 1.341 18 I HN -0.119 nan 8.210 nan 0.000 0.455 19 R N 6.214 126.628 120.500 -0.142 0.000 2.216 19 R HA 0.364 4.704 4.340 0.000 0.000 0.332 19 R C -1.633 174.601 176.300 -0.110 0.000 1.056 19 R CA -0.320 55.764 56.100 -0.025 0.000 0.901 19 R CB 0.413 30.703 30.300 -0.015 0.000 1.039 19 R HN 0.340 nan 8.270 nan 0.000 0.456 20 F N 6.328 126.303 119.950 0.042 0.000 2.385 20 F HA 0.382 4.909 4.527 0.000 0.000 0.360 20 F C -1.442 174.409 175.800 0.085 0.000 1.122 20 F CA -2.261 55.774 58.000 0.057 0.000 1.090 20 F CB 1.146 40.179 39.000 0.054 0.000 1.150 20 F HN 0.479 nan 8.300 nan 0.000 0.472 21 P HA 0.020 nan 4.420 nan 0.000 0.271 21 P C 1.382 178.831 177.300 0.249 0.000 1.233 21 P CA -0.123 63.136 63.100 0.266 0.000 0.795 21 P CB 0.862 32.772 31.700 0.351 0.000 0.936 22 I N 0.304 120.998 120.570 0.207 0.000 2.394 22 I HA -0.218 3.952 4.170 0.000 0.000 0.251 22 I C 1.662 177.911 176.117 0.221 0.000 1.136 22 I CA 1.912 63.336 61.300 0.207 0.000 1.425 22 I CB -0.308 37.801 38.000 0.181 0.000 1.079 22 I HN 0.456 nan 8.210 nan 0.000 0.425 23 T N -0.879 113.776 114.554 0.170 0.000 2.833 23 T HA -0.054 4.296 4.350 0.000 0.000 0.269 23 T C 1.863 176.664 174.700 0.168 0.000 1.054 23 T CA 0.948 63.127 62.100 0.131 0.000 1.135 23 T CB -0.523 68.427 68.868 0.138 0.000 0.869 23 T HN 0.394 nan 8.240 nan 0.000 0.466 24 A N 1.466 124.418 122.820 0.220 0.000 1.970 24 A HA 0.201 4.521 4.320 0.000 0.000 0.216 24 A C 2.302 179.999 177.584 0.188 0.000 1.170 24 A CA 0.748 52.923 52.037 0.231 0.000 0.645 24 A CB -0.454 18.761 19.000 0.359 0.000 0.816 24 A HN 0.470 nan 8.150 nan 0.000 0.447 25 I N 0.051 120.737 120.570 0.195 0.000 2.286 25 I HA -0.141 4.029 4.170 0.000 0.000 0.245 25 I C 2.888 179.162 176.117 0.262 0.000 1.104 25 I CA 1.193 62.584 61.300 0.151 0.000 1.397 25 I CB -1.747 36.331 38.000 0.129 0.000 1.072 25 I HN 0.326 nan 8.210 nan 0.000 0.417 26 A N 1.696 124.748 122.820 0.387 0.000 1.873 26 A HA -0.246 4.074 4.320 0.000 0.000 0.218 26 A C 2.582 180.392 177.584 0.377 0.000 1.193 26 A CA 2.981 55.310 52.037 0.487 0.000 0.629 26 A CB -1.026 18.084 19.000 0.184 0.000 0.826 26 A HN 0.555 nan 8.150 nan 0.000 0.447 27 S N -0.332 115.501 115.700 0.222 0.000 2.406 27 S HA -0.052 4.418 4.470 0.000 0.000 0.228 27 S C 1.941 176.693 174.600 0.253 0.000 1.020 27 S CA 1.069 59.395 58.200 0.211 0.000 0.965 27 S CB -0.611 62.659 63.200 0.116 0.000 0.798 27 S HN 0.562 nan 8.310 nan 0.000 0.488 28 I N 1.003 121.683 120.570 0.183 0.000 2.394 28 I HA -0.048 4.122 4.170 0.000 0.000 0.251 28 I C 1.952 178.143 176.117 0.123 0.000 1.136 28 I CA 1.139 62.511 61.300 0.120 0.000 1.425 28 I CB -0.138 37.879 38.000 0.028 0.000 1.079 28 I HN 0.321 nan 8.210 nan 0.000 0.425 29 L N -0.028 121.289 121.223 0.157 0.000 2.217 29 L HA -0.203 4.137 4.340 0.000 0.000 0.211 29 L C 2.621 179.650 176.870 0.265 0.000 1.107 29 L CA 0.862 55.721 54.840 0.033 0.000 0.783 29 L CB -0.905 41.014 42.059 -0.232 0.000 0.919 29 L HN 0.407 nan 8.230 nan 0.000 0.442 30 H N 0.739 120.090 119.070 0.468 0.000 2.357 30 H HA -0.196 4.360 4.556 0.000 0.000 0.301 30 H C 2.421 177.961 175.328 0.353 0.000 1.082 30 H CA 1.824 58.160 56.048 0.480 0.000 1.342 30 H CB 0.306 30.219 29.762 0.252 0.000 1.389 30 H HN 0.230 nan 8.280 nan 0.000 0.511 31 R N 0.425 121.080 120.500 0.259 0.000 2.073 31 R HA -0.090 4.250 4.340 0.000 0.000 0.234 31 R C 2.350 178.685 176.300 0.058 0.000 1.134 31 R CA 1.604 57.788 56.100 0.141 0.000 0.952 31 R CB -0.275 30.098 30.300 0.121 0.000 0.850 31 R HN 0.113 nan 8.270 nan 0.000 0.433 32 V N 1.304 121.245 119.914 0.045 0.000 2.343 32 V HA -0.254 3.866 4.120 0.000 0.000 0.247 32 V C 2.492 178.567 176.094 -0.031 0.000 1.051 32 V CA 2.004 64.298 62.300 -0.010 0.000 1.036 32 V CB -0.528 31.270 31.823 -0.042 0.000 0.654 32 V HN 0.641 nan 8.190 nan 0.000 0.451 33 S N 1.168 116.869 115.700 0.001 0.000 2.383 33 S HA -0.152 4.318 4.470 0.000 0.000 0.229 33 S C 2.115 176.624 174.600 -0.152 0.000 1.030 33 S CA 1.557 59.754 58.200 -0.006 0.000 1.002 33 S CB -1.121 62.216 63.200 0.229 0.000 0.829 33 S HN 0.554 nan 8.310 nan 0.000 0.467 34 G N 1.563 110.225 108.800 -0.229 0.000 2.433 34 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 34 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 34 G C 1.463 176.251 174.900 -0.187 0.000 1.186 34 G CA 1.102 45.928 45.100 -0.458 0.000 0.779 34 G HN 0.509 nan 8.290 nan 0.000 0.543 35 V N 0.779 120.646 119.914 -0.078 0.000 2.490 35 V HA -0.134 3.986 4.120 0.000 0.000 0.250 35 V C 2.736 178.853 176.094 0.039 0.000 1.061 35 V CA 1.287 63.594 62.300 0.012 0.000 1.064 35 V CB -0.361 31.465 31.823 0.006 0.000 0.670 35 V HN 0.275 nan 8.190 nan 0.000 0.461 36 I N 0.434 120.983 120.570 -0.035 0.000 2.179 36 I HA -0.208 3.962 4.170 0.000 0.000 0.242 36 I C 2.529 178.607 176.117 -0.066 0.000 1.088 36 I CA 1.981 63.249 61.300 -0.053 0.000 1.357 36 I CB -0.709 37.238 38.000 -0.089 0.000 1.051 36 I HN 0.252 nan 8.210 nan 0.000 0.409 37 T N 0.490 114.985 114.554 -0.097 0.000 2.915 37 T HA -0.175 4.175 4.350 0.000 0.000 0.269 37 T C 1.704 176.379 174.700 -0.042 0.000 1.071 37 T CA 1.109 63.147 62.100 -0.104 0.000 1.132 37 T CB -0.464 68.295 68.868 -0.182 0.000 0.878 37 T HN 0.271 nan 8.240 nan 0.000 0.479 38 F N 2.366 122.237 119.950 -0.131 0.000 2.075 38 F HA -0.125 4.402 4.527 0.000 0.000 0.297 38 F C 2.148 177.910 175.800 -0.064 0.000 1.113 38 F CA 0.842 58.787 58.000 -0.090 0.000 1.218 38 F CB -0.845 38.106 39.000 -0.081 0.000 0.984 38 F HN -0.056 nan 8.300 nan 0.000 0.472 39 V N 0.983 120.730 119.914 -0.278 0.000 2.295 39 V HA -0.270 3.850 4.120 0.000 0.000 0.246 39 V C 2.861 178.807 176.094 -0.248 0.000 1.049 39 V CA 1.734 63.824 62.300 -0.350 0.000 1.024 39 V CB -1.788 29.946 31.823 -0.148 0.000 0.648 39 V HN 0.521 nan 8.190 nan 0.000 0.447 40 A N 0.086 122.810 122.820 -0.159 0.000 1.915 40 A HA -0.250 4.070 4.320 0.000 0.000 0.220 40 A C 2.423 179.942 177.584 -0.110 0.000 1.198 40 A CA 2.533 54.497 52.037 -0.121 0.000 0.647 40 A CB -0.963 17.974 19.000 -0.106 0.000 0.825 40 A HN 0.349 nan 8.150 nan 0.000 0.456 41 V N -0.202 119.636 119.914 -0.126 0.000 2.324 41 V HA -0.254 3.866 4.120 0.000 0.000 0.250 41 V C 2.804 178.847 176.094 -0.086 0.000 1.060 41 V CA 2.154 64.398 62.300 -0.094 0.000 1.042 41 V CB -1.550 30.220 31.823 -0.089 0.000 0.650 41 V HN 0.671 nan 8.190 nan 0.000 0.450 42 G N -0.016 108.696 108.800 -0.147 0.000 2.459 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 42 G C 1.541 176.441 174.900 0.000 0.000 1.183 42 G CA 1.281 46.325 45.100 -0.094 0.000 0.776 42 G HN 0.499 nan 8.290 nan 0.000 0.552 43 I N 0.585 121.140 120.570 -0.025 0.000 2.118 43 I HA -0.209 3.961 4.170 0.000 0.000 0.241 43 I C 2.773 178.966 176.117 0.127 0.000 1.070 43 I CA 0.954 62.277 61.300 0.038 0.000 1.327 43 I CB -0.352 37.631 38.000 -0.030 0.000 1.034 43 I HN 0.130 nan 8.210 nan 0.000 0.405 44 L N 0.058 121.309 121.223 0.048 0.000 2.083 44 L HA -0.219 4.121 4.340 0.000 0.000 0.209 44 L C 2.607 179.506 176.870 0.048 0.000 1.083 44 L CA 1.265 56.131 54.840 0.043 0.000 0.752 44 L CB -0.580 41.479 42.059 0.000 0.000 0.899 44 L HN 0.311 nan 8.230 nan 0.000 0.433 45 L N -1.253 119.996 121.223 0.043 0.000 2.046 45 L HA -0.255 4.085 4.340 0.000 0.000 0.208 45 L C 2.512 179.406 176.870 0.041 0.000 1.077 45 L CA 1.603 56.459 54.840 0.028 0.000 0.747 45 L CB -0.470 41.602 42.059 0.023 0.000 0.896 45 L HN 0.410 nan 8.230 nan 0.000 0.432 46 W N 0.623 121.897 121.300 -0.044 0.000 2.335 46 W HA -0.264 4.396 4.660 0.000 0.000 0.311 46 W C 2.243 178.743 176.519 -0.032 0.000 1.213 46 W CA 1.672 58.995 57.345 -0.036 0.000 1.274 46 W CB -0.323 29.113 29.460 -0.040 0.000 1.148 46 W HN -0.018 nan 8.180 nan 0.000 0.498 47 L N -0.075 121.123 121.223 -0.041 0.000 2.017 47 L HA -0.242 4.098 4.340 0.000 0.000 0.208 47 L C 2.553 179.240 176.870 -0.305 0.000 1.073 47 L CA 1.382 56.060 54.840 -0.269 0.000 0.745 47 L CB -1.255 40.820 42.059 0.026 0.000 0.894 47 L HN 0.099 nan 8.230 nan 0.000 0.432 48 L N 0.056 121.187 121.223 -0.154 0.000 2.079 48 L HA -0.135 4.205 4.340 0.000 0.000 0.210 48 L C 2.289 179.059 176.870 -0.168 0.000 1.081 48 L CA 2.113 56.882 54.840 -0.118 0.000 0.752 48 L CB -1.135 40.889 42.059 -0.059 0.000 0.896 48 L HN 0.196 nan 8.230 nan 0.000 0.433 49 G N -1.910 106.746 108.800 -0.239 0.000 2.480 49 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 49 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 49 G C 1.420 176.139 174.900 -0.302 0.000 1.200 49 G CA 1.281 46.231 45.100 -0.250 0.000 0.782 49 G HN 0.429 nan 8.290 nan 0.000 0.554 50 T N 1.239 115.478 114.554 -0.525 0.000 2.622 50 T HA -0.162 4.188 4.350 0.000 0.000 0.266 50 T C 2.688 177.248 174.700 -0.234 0.000 1.047 50 T CA 1.635 63.466 62.100 -0.447 0.000 1.159 50 T CB -0.612 67.829 68.868 -0.712 0.000 0.863 50 T HN 0.226 nan 8.240 nan 0.000 0.422 51 S N 0.937 116.506 115.700 -0.220 0.000 2.399 51 S HA -0.112 4.358 4.470 0.000 0.000 0.235 51 S C 1.807 176.460 174.600 0.087 0.000 1.063 51 S CA 1.250 59.419 58.200 -0.052 0.000 1.070 51 S CB -0.411 62.761 63.200 -0.046 0.000 0.904 51 S HN 0.382 nan 8.310 nan 0.000 0.456 52 L N 0.731 121.954 121.223 0.001 0.000 2.556 52 L HA 0.091 4.431 4.340 0.000 0.000 0.226 52 L C 2.413 179.275 176.870 -0.013 0.000 1.089 52 L CA 0.583 55.429 54.840 0.009 0.000 0.864 52 L CB -0.375 41.677 42.059 -0.011 0.000 1.067 52 L HN 0.365 nan 8.230 nan 0.000 0.477 53 S N 0.165 115.842 115.700 -0.038 0.000 2.380 53 S HA -0.138 4.332 4.470 0.000 0.000 0.229 53 S C 0.920 175.510 174.600 -0.016 0.000 1.043 53 S CA 1.072 59.250 58.200 -0.037 0.000 1.038 53 S CB -0.289 62.876 63.200 -0.058 0.000 0.872 53 S HN 0.551 nan 8.310 nan 0.000 0.456 54 S N -1.351 114.350 115.700 0.001 0.000 2.663 54 S HA 0.441 4.911 4.470 0.000 0.000 0.264 54 S C -3.038 171.586 174.600 0.039 0.000 1.112 54 S CA -0.818 57.387 58.200 0.008 0.000 0.823 54 S CB 0.778 63.979 63.200 0.002 0.000 1.111 54 S HN 0.035 nan 8.310 nan 0.000 0.476 55 P HA 0.001 nan 4.420 nan 0.000 0.215 55 P C 1.011 178.366 177.300 0.092 0.000 1.157 55 P CA 1.549 64.680 63.100 0.051 0.000 0.868 55 P CB -0.071 31.637 31.700 0.012 0.000 0.788 56 E N -0.771 119.460 120.200 0.053 0.000 2.153 56 E HA -0.101 4.249 4.350 0.000 0.000 0.194 56 E C 2.164 178.789 176.600 0.043 0.000 0.988 56 E CA 1.496 57.924 56.400 0.046 0.000 0.811 56 E CB -1.276 28.440 29.700 0.027 0.000 0.746 56 E HN 0.246 nan 8.360 nan 0.000 0.466 57 G N -0.057 108.766 108.800 0.038 0.000 2.404 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.214 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.214 57 G C 1.432 176.340 174.900 0.013 0.000 1.189 57 G CA 0.389 45.489 45.100 0.000 0.000 0.789 57 G HN 0.318 nan 8.290 nan 0.000 0.533 58 F N 1.610 121.522 119.950 -0.065 0.000 2.202 58 F HA -0.050 4.477 4.527 0.000 0.000 0.301 58 F C 2.570 178.345 175.800 -0.041 0.000 1.082 58 F CA 1.955 59.920 58.000 -0.059 0.000 1.313 58 F CB 0.053 39.026 39.000 -0.046 0.000 1.024 58 F HN 0.248 nan 8.300 nan 0.000 0.495 59 E N -0.361 119.904 120.200 0.108 0.000 2.028 59 E HA -0.301 4.049 4.350 0.000 0.000 0.191 59 E C 2.167 178.730 176.600 -0.062 0.000 0.988 59 E CA 1.302 57.721 56.400 0.031 0.000 0.799 59 E CB -0.363 29.380 29.700 0.072 0.000 0.755 59 E HN 0.529 nan 8.360 nan 0.000 0.447 60 Q N 0.296 120.073 119.800 -0.038 0.000 2.234 60 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 60 Q C 1.874 177.839 176.000 -0.060 0.000 0.980 60 Q CA 1.471 57.257 55.803 -0.028 0.000 0.869 60 Q CB -0.021 28.716 28.738 -0.002 0.000 0.912 60 Q HN 0.238 nan 8.270 nan 0.000 0.436 61 A N -0.490 122.234 122.820 -0.160 0.000 1.903 61 A HA -0.054 4.266 4.320 0.000 0.000 0.213 61 A C 2.189 179.637 177.584 -0.227 0.000 1.185 61 A CA 1.161 53.080 52.037 -0.197 0.000 0.628 61 A CB -0.419 18.397 19.000 -0.306 0.000 0.830 61 A HN 0.390 nan 8.150 nan 0.000 0.446 62 S N 0.369 115.852 115.700 -0.362 0.000 2.383 62 S HA -0.107 4.363 4.470 0.000 0.000 0.229 62 S C 2.147 176.649 174.600 -0.164 0.000 1.030 62 S CA 1.345 59.348 58.200 -0.329 0.000 1.002 62 S CB -0.349 62.636 63.200 -0.360 0.000 0.829 62 S HN 0.773 nan 8.310 nan 0.000 0.467 63 A N 1.050 123.805 122.820 -0.109 0.000 1.935 63 A HA 0.180 4.500 4.320 0.000 0.000 0.214 63 A C 2.014 179.583 177.584 -0.025 0.000 1.178 63 A CA 0.517 52.523 52.037 -0.051 0.000 0.640 63 A CB -0.489 18.500 19.000 -0.019 0.000 0.825 63 A HN 0.457 nan 8.150 nan 0.000 0.447 64 I N -1.207 119.361 120.570 -0.004 0.000 2.226 64 I HA -0.263 3.907 4.170 0.000 0.000 0.245 64 I C 2.506 178.624 176.117 0.002 0.000 1.100 64 I CA 1.705 63.031 61.300 0.043 0.000 1.374 64 I CB -0.240 37.834 38.000 0.123 0.000 1.057 64 I HN 0.300 nan 8.210 nan 0.000 0.413 65 M N 1.042 120.619 119.600 -0.040 0.000 2.539 65 M HA -0.051 4.429 4.480 0.000 0.000 0.261 65 M C 1.819 178.043 176.300 -0.128 0.000 1.069 65 M CA 1.116 56.373 55.300 -0.072 0.000 1.081 65 M CB -0.583 31.964 32.600 -0.088 0.000 1.412 65 M HN 0.202 nan 8.290 nan 0.000 0.482 66 G N -1.429 107.298 108.800 -0.122 0.000 2.403 66 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 66 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 66 G C 0.766 175.530 174.900 -0.227 0.000 1.154 66 G CA 0.452 45.441 45.100 -0.186 0.000 0.784 66 G HN 0.494 nan 8.290 nan 0.000 0.538 67 S N -0.456 115.210 115.700 -0.057 0.000 2.558 67 S HA 0.084 4.554 4.470 0.000 0.000 0.293 67 S C 0.922 175.525 174.600 0.005 0.000 1.292 67 S CA -0.435 57.810 58.200 0.075 0.000 1.063 67 S CB 0.088 63.385 63.200 0.161 0.000 0.831 67 S HN 0.175 nan 8.310 nan 0.000 0.499 68 F N 3.967 124.015 119.950 0.163 0.000 2.615 68 F HA 0.129 4.656 4.527 0.000 0.000 0.297 68 F C 1.459 177.403 175.800 0.239 0.000 1.124 68 F CA 0.238 58.357 58.000 0.198 0.000 1.451 68 F CB -0.390 38.720 39.000 0.184 0.000 1.103 68 F HN 0.799 nan 8.300 nan 0.000 0.569 69 F N 0.252 120.358 119.950 0.259 0.000 2.128 69 F HA -0.115 4.412 4.527 0.000 0.000 0.295 69 F C 2.017 177.952 175.800 0.225 0.000 1.100 69 F CA 1.221 59.350 58.000 0.215 0.000 1.260 69 F CB -0.930 38.156 39.000 0.143 0.000 1.009 69 F HN -0.207 nan 8.300 nan 0.000 0.476 70 V N 1.261 121.027 119.914 -0.246 0.000 2.343 70 V HA -0.288 3.832 4.120 0.000 0.000 0.247 70 V C 2.469 178.474 176.094 -0.149 0.000 1.051 70 V CA 2.162 64.254 62.300 -0.346 0.000 1.036 70 V CB -0.781 30.970 31.823 -0.121 0.000 0.654 70 V HN 0.295 nan 8.190 nan 0.000 0.451 71 K N -0.838 119.552 120.400 -0.016 0.000 2.103 71 K HA -0.216 4.104 4.320 0.000 0.000 0.207 71 K C 2.084 178.791 176.600 0.178 0.000 1.048 71 K CA 1.807 58.139 56.287 0.075 0.000 0.930 71 K CB -0.340 32.221 32.500 0.102 0.000 0.716 71 K HN 0.444 nan 8.250 nan 0.000 0.444 72 F N 1.816 121.793 119.950 0.045 0.000 2.102 72 F HA -0.141 4.386 4.527 0.000 0.000 0.298 72 F C 1.900 177.795 175.800 0.159 0.000 1.105 72 F CA 1.175 59.252 58.000 0.128 0.000 1.239 72 F CB -0.218 38.850 39.000 0.113 0.000 0.991 72 F HN -0.109 nan 8.300 nan 0.000 0.474 73 I N -0.408 120.082 120.570 -0.133 0.000 2.202 73 I HA -0.312 3.858 4.170 0.000 0.000 0.242 73 I C 2.408 178.413 176.117 -0.186 0.000 1.091 73 I CA 1.522 62.676 61.300 -0.243 0.000 1.368 73 I CB -0.438 37.386 38.000 -0.294 0.000 1.058 73 I HN 0.237 nan 8.210 nan 0.000 0.410 74 M N 0.065 119.599 119.600 -0.110 0.000 2.267 74 M HA -0.255 4.225 4.480 0.000 0.000 0.263 74 M C 1.863 178.129 176.300 -0.056 0.000 1.063 74 M CA 1.760 57.019 55.300 -0.067 0.000 1.090 74 M CB -0.584 32.004 32.600 -0.019 0.000 1.392 74 M HN 0.383 nan 8.290 nan 0.000 0.422 75 W N -0.122 121.058 121.300 -0.200 0.000 2.409 75 W HA 0.159 4.819 4.660 0.000 0.000 0.299 75 W C 2.037 178.408 176.519 -0.247 0.000 1.203 75 W CA 1.892 59.115 57.345 -0.204 0.000 1.298 75 W CB -0.890 28.443 29.460 -0.212 0.000 1.127 75 W HN 0.234 nan 8.180 nan 0.000 0.528 76 G N 0.770 109.181 108.800 -0.647 0.000 2.403 76 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 76 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 76 G C 1.555 176.148 174.900 -0.512 0.000 1.154 76 G CA 1.257 45.888 45.100 -0.782 0.000 0.784 76 G HN 0.309 nan 8.290 nan 0.000 0.538 77 I N 0.506 120.871 120.570 -0.342 0.000 2.118 77 I HA -0.224 3.946 4.170 0.000 0.000 0.241 77 I C 2.729 178.712 176.117 -0.224 0.000 1.070 77 I CA 1.062 62.224 61.300 -0.230 0.000 1.327 77 I CB -0.287 37.616 38.000 -0.162 0.000 1.034 77 I HN 0.121 nan 8.210 nan 0.000 0.405 78 L N -0.160 120.918 121.223 -0.242 0.000 2.131 78 L HA -0.195 4.145 4.340 0.000 0.000 0.210 78 L C 2.572 179.301 176.870 -0.235 0.000 1.092 78 L CA 1.400 56.125 54.840 -0.192 0.000 0.759 78 L CB -0.819 41.150 42.059 -0.150 0.000 0.903 78 L HN 0.299 nan 8.230 nan 0.000 0.435 79 T N -0.351 113.943 114.554 -0.433 0.000 2.812 79 T HA -0.073 4.277 4.350 0.000 0.000 0.264 79 T C 2.041 176.626 174.700 -0.192 0.000 1.042 79 T CA 1.151 63.011 62.100 -0.401 0.000 1.140 79 T CB -0.118 68.274 68.868 -0.794 0.000 0.870 79 T HN 0.423 nan 8.240 nan 0.000 0.445 80 A N 1.658 124.346 122.820 -0.220 0.000 1.858 80 A HA -0.032 4.288 4.320 0.000 0.000 0.216 80 A C 2.246 179.841 177.584 0.018 0.000 1.190 80 A CA 1.457 53.438 52.037 -0.093 0.000 0.617 80 A CB -0.951 17.962 19.000 -0.144 0.000 0.827 80 A HN 0.408 nan 8.150 nan 0.000 0.443 81 L N -0.070 121.129 121.223 -0.040 0.000 2.012 81 L HA -0.132 4.208 4.340 0.000 0.000 0.210 81 L C 2.617 179.529 176.870 0.071 0.000 1.073 81 L CA 2.471 57.317 54.840 0.010 0.000 0.748 81 L CB -0.893 41.147 42.059 -0.031 0.000 0.891 81 L HN 0.354 nan 8.230 nan 0.000 0.431 82 A N -1.452 121.388 122.820 0.032 0.000 1.902 82 A HA -0.279 4.041 4.320 0.000 0.000 0.217 82 A C 2.306 179.943 177.584 0.088 0.000 1.181 82 A CA 1.782 53.846 52.037 0.044 0.000 0.623 82 A CB -1.260 17.748 19.000 0.014 0.000 0.818 82 A HN 0.666 nan 8.150 nan 0.000 0.443 83 Y N -0.101 120.218 120.300 0.030 0.000 2.097 83 Y HA -0.329 4.221 4.550 0.000 0.000 0.282 83 Y C 2.403 178.381 175.900 0.130 0.000 1.152 83 Y CA 2.597 60.747 58.100 0.083 0.000 1.136 83 Y CB -0.797 37.709 38.460 0.078 0.000 0.975 83 Y HN 0.566 nan 8.280 nan 0.000 0.498 84 H N -0.630 118.517 119.070 0.128 0.000 2.353 84 H HA -0.178 4.378 4.556 0.000 0.000 0.298 84 H C 2.075 177.448 175.328 0.075 0.000 1.103 84 H CA 2.516 58.584 56.048 0.034 0.000 1.293 84 H CB -0.429 29.296 29.762 -0.060 0.000 1.372 84 H HN 0.272 nan 8.280 nan 0.000 0.501 85 V N -0.626 119.319 119.914 0.051 0.000 2.270 85 V HA -0.239 3.881 4.120 0.000 0.000 0.245 85 V C 2.551 178.602 176.094 -0.072 0.000 1.043 85 V CA 1.492 63.796 62.300 0.006 0.000 1.014 85 V CB -0.679 31.163 31.823 0.030 0.000 0.645 85 V HN 0.318 nan 8.190 nan 0.000 0.447 86 V N 0.264 120.115 119.914 -0.105 0.000 2.219 86 V HA -0.262 3.858 4.120 0.000 0.000 0.248 86 V C 2.435 178.386 176.094 -0.238 0.000 1.053 86 V CA 2.290 64.497 62.300 -0.156 0.000 1.009 86 V CB -0.852 30.872 31.823 -0.165 0.000 0.636 86 V HN 0.417 nan 8.190 nan 0.000 0.445 87 V N 1.099 120.797 119.914 -0.360 0.000 2.469 87 V HA -0.175 3.945 4.120 0.000 0.000 0.251 87 V C 2.602 178.439 176.094 -0.428 0.000 1.064 87 V CA 2.019 64.070 62.300 -0.415 0.000 1.066 87 V CB -1.653 29.886 31.823 -0.473 0.000 0.667 87 V HN 0.620 nan 8.190 nan 0.000 0.461 88 G N 0.276 108.888 108.800 -0.313 0.000 2.404 88 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 88 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 88 G C 1.558 176.345 174.900 -0.189 0.000 1.174 88 G CA 0.982 45.916 45.100 -0.277 0.000 0.780 88 G HN 0.500 nan 8.290 nan 0.000 0.537 89 I N 0.457 120.940 120.570 -0.146 0.000 2.226 89 I HA -0.162 4.008 4.170 0.000 0.000 0.245 89 I C 2.797 178.832 176.117 -0.137 0.000 1.100 89 I CA 1.352 62.584 61.300 -0.113 0.000 1.374 89 I CB -0.286 37.670 38.000 -0.074 0.000 1.057 89 I HN 0.148 nan 8.210 nan 0.000 0.413 90 R N 0.315 120.714 120.500 -0.168 0.000 2.096 90 R HA -0.271 4.069 4.340 0.000 0.000 0.240 90 R C 2.620 178.805 176.300 -0.192 0.000 1.139 90 R CA 1.820 57.810 56.100 -0.184 0.000 0.952 90 R CB -0.517 29.637 30.300 -0.243 0.000 0.854 90 R HN 0.388 nan 8.270 nan 0.000 0.436 91 H N 0.771 119.655 119.070 -0.309 0.000 2.267 91 H HA -0.143 4.413 4.556 0.000 0.000 0.297 91 H C 2.103 177.225 175.328 -0.344 0.000 1.080 91 H CA 2.502 58.359 56.048 -0.318 0.000 1.278 91 H CB -0.346 29.188 29.762 -0.381 0.000 1.365 91 H HN 0.279 nan 8.280 nan 0.000 0.489 92 M N -0.580 118.899 119.600 -0.202 0.000 2.202 92 M HA -0.208 4.272 4.480 0.000 0.000 0.262 92 M C 2.683 178.549 176.300 -0.724 0.000 1.063 92 M CA 1.384 56.361 55.300 -0.538 0.000 1.097 92 M CB -0.226 32.100 32.600 -0.457 0.000 1.382 92 M HN 0.238 nan 8.290 nan 0.000 0.413 93 M N -0.504 118.880 119.600 -0.360 0.000 2.132 93 M HA -0.162 4.318 4.480 0.000 0.000 0.263 93 M C 2.210 178.386 176.300 -0.207 0.000 1.065 93 M CA 1.651 56.813 55.300 -0.231 0.000 1.122 93 M CB -0.184 32.390 32.600 -0.043 0.000 1.365 93 M HN 0.281 nan 8.290 nan 0.000 0.411 94 M N -0.426 119.059 119.600 -0.192 0.000 2.175 94 M HA -0.198 4.282 4.480 0.000 0.000 0.264 94 M C 1.500 177.714 176.300 -0.144 0.000 1.063 94 M CA 1.143 56.360 55.300 -0.138 0.000 1.119 94 M CB -0.567 31.941 32.600 -0.154 0.000 1.377 94 M HN 0.156 nan 8.290 nan 0.000 0.415 95 D N 0.467 120.724 120.400 -0.238 0.000 2.108 95 D HA -0.165 4.475 4.640 0.000 0.000 0.190 95 D C 1.800 178.076 176.300 -0.041 0.000 0.995 95 D CA 1.620 55.502 54.000 -0.197 0.000 0.834 95 D CB -0.209 40.352 40.800 -0.397 0.000 0.967 95 D HN 0.170 nan 8.370 nan 0.000 0.446 96 F N -0.250 119.607 119.950 -0.156 0.000 2.009 96 F HA 0.133 4.660 4.527 0.000 0.000 0.293 96 F C 2.217 177.891 175.800 -0.208 0.000 1.156 96 F CA 1.446 59.306 58.000 -0.234 0.000 1.168 96 F CB -0.931 37.819 39.000 -0.417 0.000 0.981 96 F HN 0.181 nan 8.300 nan 0.000 0.475 97 G N -3.069 105.693 108.800 -0.063 0.000 4.569 97 G HA2 -0.057 3.903 3.960 0.000 0.000 0.221 97 G HA3 -0.057 3.903 3.960 0.000 0.000 0.221 97 G C -0.112 174.894 174.900 0.177 0.000 0.778 97 G CA -0.438 44.679 45.100 0.030 0.000 1.115 97 G HN 0.163 nan 8.290 nan 0.000 0.774 98 Y N 0.873 121.199 120.300 0.043 0.000 2.495 98 Y HA 0.638 5.188 4.550 0.000 0.000 0.293 98 Y C 0.841 176.730 175.900 -0.017 0.000 1.186 98 Y CA -0.980 57.130 58.100 0.017 0.000 1.266 98 Y CB -0.055 38.420 38.460 0.025 0.000 1.101 98 Y HN 0.144 nan 8.280 nan 0.000 0.517 99 L N -0.146 121.143 121.223 0.111 0.000 2.549 99 L HA 0.274 4.615 4.340 0.000 0.000 0.259 99 L C -0.443 176.432 176.870 0.008 0.000 0.934 99 L CA -0.798 54.059 54.840 0.029 0.000 0.865 99 L CB 2.882 44.929 42.059 -0.021 0.000 1.352 99 L HN -0.050 nan 8.230 nan 0.000 0.410 100 E N 1.335 121.534 120.200 -0.001 0.000 2.390 100 E HA 0.045 4.395 4.350 0.000 0.000 0.261 100 E C -0.329 176.262 176.600 -0.014 0.000 1.076 100 E CA -0.081 56.318 56.400 -0.001 0.000 0.905 100 E CB 1.073 30.773 29.700 -0.001 0.000 0.984 100 E HN 0.482 nan 8.360 nan 0.000 0.427 101 E N 0.378 120.576 120.200 -0.003 0.000 2.444 101 E HA -0.009 4.341 4.350 0.000 0.000 0.191 101 E C 0.068 176.683 176.600 0.024 0.000 1.041 101 E CA -0.076 56.323 56.400 -0.002 0.000 0.883 101 E CB 0.366 30.065 29.700 -0.001 0.000 1.024 101 E HN 0.498 nan 8.360 nan 0.000 0.470 102 T N -2.212 112.360 114.554 0.029 0.000 2.813 102 T HA 0.027 4.377 4.350 0.000 0.000 0.297 102 T C 0.868 175.632 174.700 0.108 0.000 1.036 102 T CA -0.650 61.489 62.100 0.065 0.000 1.044 102 T CB 0.690 69.586 68.868 0.047 0.000 0.993 102 T HN -0.009 nan 8.240 nan 0.000 0.535 103 F N 1.605 121.543 119.950 -0.020 0.000 2.113 103 F HA 0.067 4.594 4.527 0.000 0.000 0.297 103 F C 2.157 177.947 175.800 -0.017 0.000 1.103 103 F CA 1.425 59.414 58.000 -0.019 0.000 1.248 103 F CB -0.752 38.241 39.000 -0.012 0.000 0.999 103 F HN 0.735 nan 8.300 nan 0.000 0.475 104 E N 0.705 120.848 120.200 -0.094 0.000 2.031 104 E HA -0.162 4.188 4.350 0.000 0.000 0.193 104 E C 2.375 178.866 176.600 -0.181 0.000 0.994 104 E CA 1.542 57.826 56.400 -0.193 0.000 0.800 104 E CB -0.975 28.690 29.700 -0.058 0.000 0.752 104 E HN 0.392 nan 8.360 nan 0.000 0.447 105 A N 1.009 123.770 122.820 -0.099 0.000 1.948 105 A HA -0.161 4.159 4.320 0.000 0.000 0.220 105 A C 2.449 179.957 177.584 -0.127 0.000 1.177 105 A CA 1.980 53.965 52.037 -0.087 0.000 0.636 105 A CB -1.427 17.545 19.000 -0.047 0.000 0.815 105 A HN 0.358 nan 8.150 nan 0.000 0.449 106 G N -0.467 108.242 108.800 -0.152 0.000 2.402 106 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 106 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 106 G C 1.663 176.420 174.900 -0.237 0.000 1.162 106 G CA 1.011 46.008 45.100 -0.173 0.000 0.777 106 G HN 0.595 nan 8.290 nan 0.000 0.539 107 K N -0.144 120.046 120.400 -0.350 0.000 2.155 107 K HA 0.027 4.347 4.320 0.000 0.000 0.203 107 K C 2.511 178.994 176.600 -0.196 0.000 1.052 107 K CA 0.555 56.661 56.287 -0.302 0.000 0.948 107 K CB -0.072 32.189 32.500 -0.399 0.000 0.728 107 K HN 0.164 nan 8.250 nan 0.000 0.448 108 R N 0.911 121.304 120.500 -0.177 0.000 2.075 108 R HA -0.078 4.262 4.340 0.000 0.000 0.232 108 R C 2.172 178.388 176.300 -0.140 0.000 1.126 108 R CA 1.501 57.524 56.100 -0.127 0.000 0.963 108 R CB 0.008 30.247 30.300 -0.102 0.000 0.858 108 R HN 0.038 nan 8.270 nan 0.000 0.435 109 S N 0.654 116.258 115.700 -0.160 0.000 2.348 109 S HA -0.167 4.303 4.470 0.000 0.000 0.221 109 S C 2.034 176.479 174.600 -0.259 0.000 1.033 109 S CA 1.277 59.369 58.200 -0.180 0.000 1.010 109 S CB -0.348 62.746 63.200 -0.177 0.000 0.891 109 S HN 0.553 nan 8.310 nan 0.000 0.442 110 A N 1.895 124.536 122.820 -0.300 0.000 1.873 110 A HA -0.228 4.092 4.320 0.000 0.000 0.218 110 A C 2.070 179.276 177.584 -0.631 0.000 1.193 110 A CA 1.934 53.677 52.037 -0.489 0.000 0.629 110 A CB -0.593 18.214 19.000 -0.321 0.000 0.826 110 A HN 0.491 nan 8.150 nan 0.000 0.447 111 K N -0.434 119.804 120.400 -0.272 0.000 2.002 111 K HA -0.060 4.261 4.320 0.000 0.000 0.209 111 K C 1.819 178.365 176.600 -0.090 0.000 1.048 111 K CA 1.656 57.895 56.287 -0.080 0.000 0.930 111 K CB -0.438 32.064 32.500 0.003 0.000 0.714 111 K HN 0.550 nan 8.250 nan 0.000 0.438 112 I N 1.272 121.772 120.570 -0.116 0.000 2.335 112 I HA -0.312 3.858 4.170 0.000 0.000 0.251 112 I C 2.129 178.185 176.117 -0.102 0.000 1.129 112 I CA 1.026 62.278 61.300 -0.081 0.000 1.402 112 I CB -0.404 37.545 38.000 -0.084 0.000 1.069 112 I HN 0.113 nan 8.210 nan 0.000 0.424 113 S N 1.055 116.620 115.700 -0.225 0.000 2.343 113 S HA -0.145 4.325 4.470 0.000 0.000 0.219 113 S C 1.822 176.365 174.600 -0.096 0.000 1.033 113 S CA 1.358 59.406 58.200 -0.253 0.000 1.014 113 S CB -0.480 62.442 63.200 -0.462 0.000 0.915 113 S HN 0.256 nan 8.310 nan 0.000 0.435 114 F N 1.712 121.679 119.950 0.027 0.000 2.154 114 F HA -0.114 4.413 4.527 0.000 0.000 0.301 114 F C 2.446 178.285 175.800 0.066 0.000 1.087 114 F CA 0.006 58.062 58.000 0.094 0.000 1.274 114 F CB -1.509 37.551 39.000 0.101 0.000 1.009 114 F HN 0.001 nan 8.300 nan 0.000 0.485 115 V N 0.466 120.507 119.914 0.211 0.000 2.261 115 V HA -0.297 3.823 4.120 0.000 0.000 0.246 115 V C 2.411 178.562 176.094 0.094 0.000 1.047 115 V CA 1.958 64.335 62.300 0.128 0.000 1.015 115 V CB -0.637 31.232 31.823 0.077 0.000 0.642 115 V HN 0.269 nan 8.190 nan 0.000 0.446 116 I N -0.258 120.347 120.570 0.059 0.000 2.286 116 I HA -0.220 3.950 4.170 0.000 0.000 0.248 116 I C 2.483 178.638 176.117 0.064 0.000 1.115 116 I CA 1.665 62.989 61.300 0.040 0.000 1.392 116 I CB -0.683 37.318 38.000 0.002 0.000 1.065 116 I HN 0.331 nan 8.210 nan 0.000 0.418 117 T N 0.585 115.198 114.554 0.099 0.000 2.674 117 T HA -0.141 4.209 4.350 0.000 0.000 0.265 117 T C 2.071 176.851 174.700 0.135 0.000 1.039 117 T CA 1.446 63.627 62.100 0.136 0.000 1.150 117 T CB -0.385 68.644 68.868 0.268 0.000 0.864 117 T HN 0.096 nan 8.240 nan 0.000 0.427 118 V N 1.337 121.342 119.914 0.153 0.000 2.324 118 V HA -0.184 3.936 4.120 0.000 0.000 0.250 118 V C 2.669 178.832 176.094 0.116 0.000 1.060 118 V CA 1.459 63.841 62.300 0.137 0.000 1.042 118 V CB -0.825 31.073 31.823 0.125 0.000 0.650 118 V HN 0.309 nan 8.190 nan 0.000 0.450 119 V N -0.416 119.554 119.914 0.093 0.000 2.255 119 V HA -0.278 3.842 4.120 0.000 0.000 0.247 119 V C 2.302 178.443 176.094 0.078 0.000 1.051 119 V CA 2.206 64.552 62.300 0.076 0.000 1.018 119 V CB -0.509 31.348 31.823 0.057 0.000 0.641 119 V HN 0.444 nan 8.190 nan 0.000 0.445 120 L N -0.073 121.192 121.223 0.071 0.000 2.046 120 L HA -0.181 4.159 4.340 0.000 0.000 0.208 120 L C 2.739 179.655 176.870 0.078 0.000 1.077 120 L CA 1.838 56.715 54.840 0.061 0.000 0.747 120 L CB -0.667 41.418 42.059 0.044 0.000 0.896 120 L HN 0.428 nan 8.230 nan 0.000 0.432 121 S N 0.308 116.064 115.700 0.094 0.000 2.370 121 S HA -0.224 4.246 4.470 0.000 0.000 0.226 121 S C 1.963 176.736 174.600 0.289 0.000 1.033 121 S CA 1.663 59.944 58.200 0.136 0.000 1.011 121 S CB -0.268 63.027 63.200 0.158 0.000 0.852 121 S HN 0.337 nan 8.310 nan 0.000 0.457 122 L N 1.444 122.788 121.223 0.202 0.000 2.017 122 L HA 0.075 4.415 4.340 0.000 0.000 0.208 122 L C 2.156 179.100 176.870 0.123 0.000 1.073 122 L CA 1.770 56.700 54.840 0.150 0.000 0.745 122 L CB -0.854 41.257 42.059 0.087 0.000 0.894 122 L HN 0.401 nan 8.230 nan 0.000 0.432 123 L N -0.082 121.203 121.223 0.104 0.000 2.012 123 L HA -0.224 4.116 4.340 0.000 0.000 0.210 123 L C 2.771 179.706 176.870 0.108 0.000 1.073 123 L CA 1.439 56.331 54.840 0.087 0.000 0.748 123 L CB -1.044 41.055 42.059 0.068 0.000 0.891 123 L HN 0.440 nan 8.230 nan 0.000 0.431 124 A N 0.245 123.143 122.820 0.129 0.000 1.917 124 A HA -0.198 4.122 4.320 0.000 0.000 0.219 124 A C 2.412 180.138 177.584 0.235 0.000 1.182 124 A CA 1.981 54.104 52.037 0.142 0.000 0.633 124 A CB -1.423 17.625 19.000 0.078 0.000 0.819 124 A HN 0.472 nan 8.150 nan 0.000 0.448 125 G N -0.668 108.323 108.800 0.320 0.000 2.418 125 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 125 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 125 G C 1.475 176.391 174.900 0.025 0.000 1.158 125 G CA 1.274 46.465 45.100 0.151 0.000 0.771 125 G HN 0.371 nan 8.290 nan 0.000 0.545 126 V N 0.557 120.506 119.914 0.057 0.000 2.490 126 V HA -0.113 4.007 4.120 0.000 0.000 0.250 126 V C 2.625 178.818 176.094 0.165 0.000 1.061 126 V CA 1.510 63.869 62.300 0.098 0.000 1.064 126 V CB -0.392 31.482 31.823 0.086 0.000 0.670 126 V HN 0.340 nan 8.190 nan 0.000 0.461 127 L N 0.104 121.411 121.223 0.140 0.000 2.044 127 L HA -0.025 4.315 4.340 0.000 0.000 0.205 127 L C 2.352 179.315 176.870 0.154 0.000 1.075 127 L CA 1.695 56.612 54.840 0.130 0.000 0.747 127 L CB -0.530 41.587 42.059 0.097 0.000 0.903 127 L HN 0.116 nan 8.230 nan 0.000 0.435 128 V N -1.136 118.881 119.914 0.172 0.000 2.794 128 V HA -0.243 3.877 4.120 0.000 0.000 0.260 128 V C 1.040 177.304 176.094 0.284 0.000 1.103 128 V CA 0.960 63.370 62.300 0.184 0.000 1.125 128 V CB -0.850 31.095 31.823 0.203 0.000 0.702 128 V HN 0.392 nan 8.190 nan 0.000 0.494 129 W N 0.000 121.305 121.300 0.009 0.000 2.388 129 W HA 0.000 4.660 4.660 0.000 0.000 0.303 129 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 129 W CB 0.000 29.478 29.460 0.029 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535