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 1pg7_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASRDIK SYLNWYQQKP GKAPKVLIYY DATA SEQUENCE ATSLAEGVPS RFSGSGSGTD YTLTISSLQP EDFATYYcLQ HGESPWTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.038 0.000 2.045 1 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1 D CB 0.000 40.828 40.800 0.047 0.000 0.688 2 I N 1.648 122.240 120.570 0.037 0.000 2.395 2 I HA 0.099 4.290 4.170 0.034 0.000 0.289 2 I C 0.045 176.179 176.117 0.027 0.000 1.023 2 I CA -0.503 60.811 61.300 0.024 0.000 1.350 2 I CB 0.709 38.714 38.000 0.009 0.000 1.409 2 I HN -0.015 nan 8.210 nan 0.000 0.507 3 Q N 7.265 127.081 119.800 0.028 0.000 2.322 3 Q HA 0.404 4.765 4.340 0.034 0.000 0.256 3 Q C -0.691 175.328 176.000 0.033 0.000 0.960 3 Q CA -0.409 55.415 55.803 0.036 0.000 0.934 3 Q CB 1.613 30.373 28.738 0.038 0.000 1.200 3 Q HN 0.431 nan 8.270 nan 0.000 0.435 4 M N 2.428 122.051 119.600 0.039 0.000 2.088 4 M HA 0.294 4.794 4.480 0.034 0.000 0.346 4 M C -0.392 175.947 176.300 0.065 0.000 1.111 4 M CA -0.339 54.981 55.300 0.034 0.000 1.017 4 M CB 0.891 33.497 32.600 0.010 0.000 1.568 4 M HN 0.254 nan 8.290 nan 0.000 0.445 5 T N 3.887 118.483 114.554 0.069 0.000 2.756 5 T HA 0.451 4.821 4.350 0.034 0.000 0.290 5 T C 0.179 174.943 174.700 0.107 0.000 0.985 5 T CA -0.595 61.556 62.100 0.084 0.000 0.955 5 T CB 1.144 70.056 68.868 0.072 0.000 0.930 5 T HN 0.481 nan 8.240 nan 0.000 0.451 6 Q N 1.676 121.552 119.800 0.127 0.000 2.230 6 Q HA 0.645 5.006 4.340 0.034 0.000 0.248 6 Q C -0.538 175.545 176.000 0.138 0.000 0.915 6 Q CA -0.607 55.295 55.803 0.165 0.000 0.900 6 Q CB 1.435 30.293 28.738 0.200 0.000 1.229 6 Q HN 0.529 nan 8.270 nan 0.000 0.439 7 S N 2.507 118.294 115.700 0.146 0.000 2.575 7 S HA 0.544 5.034 4.470 0.034 0.000 0.278 7 S C -2.508 172.152 174.600 0.100 0.000 1.139 7 S CA -1.002 57.261 58.200 0.106 0.000 0.954 7 S CB 1.870 65.122 63.200 0.085 0.000 1.054 7 S HN 0.461 nan 8.310 nan 0.000 0.483 8 P HA 0.435 nan 4.420 nan 0.000 0.281 8 P C 0.277 177.624 177.300 0.078 0.000 1.281 8 P CA -0.557 62.586 63.100 0.070 0.000 0.811 8 P CB 1.048 32.782 31.700 0.057 0.000 1.154 9 S N -0.906 114.833 115.700 0.066 0.000 2.402 9 S HA -0.002 4.489 4.470 0.034 0.000 0.229 9 S C 1.052 175.690 174.600 0.063 0.000 1.021 9 S CA 1.136 59.374 58.200 0.063 0.000 0.974 9 S CB -0.352 62.879 63.200 0.051 0.000 0.800 9 S HN 0.776 nan 8.310 nan 0.000 0.484 10 S N 0.368 116.107 115.700 0.065 0.000 2.541 10 S HA 0.683 5.173 4.470 0.034 0.000 0.271 10 S C -1.262 173.392 174.600 0.090 0.000 1.133 10 S CA -1.124 57.125 58.200 0.081 0.000 0.876 10 S CB 1.692 64.932 63.200 0.066 0.000 1.105 10 S HN 0.255 nan 8.310 nan 0.000 0.470 11 L N -0.188 121.107 121.223 0.120 0.000 2.431 11 L HA 0.905 5.265 4.340 0.034 0.000 0.266 11 L C -0.783 176.190 176.870 0.171 0.000 0.978 11 L CA -0.600 54.311 54.840 0.119 0.000 0.822 11 L CB 2.104 44.216 42.059 0.089 0.000 1.310 11 L HN 0.553 nan 8.230 nan 0.000 0.409 12 S N 2.030 117.833 115.700 0.171 0.000 2.438 12 S HA 0.921 5.411 4.470 0.034 0.000 0.293 12 S C -0.007 174.711 174.600 0.197 0.000 1.141 12 S CA -0.080 58.256 58.200 0.226 0.000 1.080 12 S CB 1.115 64.467 63.200 0.253 0.000 0.978 12 S HN 1.090 nan 8.310 nan 0.000 0.479 13 A N 2.744 125.722 122.820 0.262 0.000 2.569 13 A HA 0.888 5.229 4.320 0.034 0.000 0.290 13 A C -0.483 177.271 177.584 0.284 0.000 1.136 13 A CA -0.774 51.392 52.037 0.214 0.000 0.710 13 A CB 1.452 20.534 19.000 0.137 0.000 1.303 13 A HN 0.611 nan 8.150 nan 0.000 0.413 14 S N -0.701 115.111 115.700 0.187 0.000 2.607 14 S HA 0.577 5.068 4.470 0.034 0.000 0.303 14 S C -0.241 174.459 174.600 0.167 0.000 1.086 14 S CA -0.570 57.741 58.200 0.184 0.000 0.995 14 S CB 1.647 64.897 63.200 0.082 0.000 1.084 14 S HN 0.736 nan 8.310 nan 0.000 0.507 15 V N 2.128 122.151 119.914 0.182 0.000 2.599 15 V HA 0.384 4.524 4.120 0.034 0.000 0.300 15 V C 1.476 177.588 176.094 0.030 0.000 1.034 15 V CA 1.690 64.054 62.300 0.107 0.000 1.115 15 V CB 0.009 31.903 31.823 0.118 0.000 0.934 15 V HN 1.313 nan 8.190 nan 0.000 0.485 16 G N 3.655 112.444 108.800 -0.019 0.000 2.232 16 G HA2 -0.185 3.796 3.960 0.034 0.000 0.226 16 G HA3 -0.185 3.796 3.960 0.034 0.000 0.226 16 G C 0.017 174.886 174.900 -0.051 0.000 0.996 16 G CA 0.030 45.109 45.100 -0.035 0.000 0.626 16 G HN 0.656 nan 8.290 nan 0.000 0.509 17 D N 0.294 120.667 120.400 -0.045 0.000 2.368 17 D HA 0.414 5.075 4.640 0.034 0.000 0.240 17 D C 0.819 177.063 176.300 -0.093 0.000 1.169 17 D CA -0.014 53.955 54.000 -0.052 0.000 0.906 17 D CB 0.577 41.361 40.800 -0.027 0.000 1.187 17 D HN 0.423 nan 8.370 nan 0.000 0.435 18 R N 0.925 121.373 120.500 -0.086 0.000 2.207 18 R HA 0.429 4.790 4.340 0.034 0.000 0.334 18 R C -1.334 174.898 176.300 -0.112 0.000 1.013 18 R CA -0.507 55.526 56.100 -0.112 0.000 0.858 18 R CB 0.485 30.730 30.300 -0.092 0.000 1.094 18 R HN 0.129 nan 8.270 nan 0.000 0.457 19 V N 3.936 123.757 119.914 -0.155 0.000 2.513 19 V HA 0.437 4.577 4.120 0.034 0.000 0.299 19 V C -0.276 175.712 176.094 -0.176 0.000 1.035 19 V CA -0.491 61.719 62.300 -0.149 0.000 0.889 19 V CB 2.157 33.879 31.823 -0.168 0.000 0.988 19 V HN 0.963 nan 8.190 nan 0.000 0.440 20 T N 3.230 117.703 114.554 -0.135 0.000 2.848 20 T HA 0.791 5.162 4.350 0.034 0.000 0.285 20 T C -0.914 173.718 174.700 -0.113 0.000 0.995 20 T CA -0.516 61.499 62.100 -0.142 0.000 0.970 20 T CB 1.347 70.156 68.868 -0.098 0.000 0.976 20 T HN 0.338 nan 8.240 nan 0.000 0.441 21 I N 3.069 123.545 120.570 -0.158 0.000 2.498 21 I HA 0.522 4.712 4.170 0.034 0.000 0.290 21 I C 0.453 176.583 176.117 0.022 0.000 1.032 21 I CA -0.873 60.385 61.300 -0.070 0.000 1.073 21 I CB 2.481 40.400 38.000 -0.135 0.000 1.251 21 I HN 0.932 nan 8.210 nan 0.000 0.426 22 T N 2.534 117.182 114.554 0.157 0.000 2.940 22 T HA 0.612 4.982 4.350 0.034 0.000 0.288 22 T C -0.875 174.047 174.700 0.370 0.000 1.033 22 T CA -0.656 61.599 62.100 0.257 0.000 1.033 22 T CB 1.894 70.851 68.868 0.148 0.000 1.079 22 T HN 0.708 nan 8.240 nan 0.000 0.496 23 c N 3.230 122.066 118.600 0.394 0.000 2.535 23 c HA 0.781 5.372 4.570 0.034 0.000 0.319 23 c C -0.606 173.616 174.090 0.219 0.000 1.171 23 c CA -0.663 55.823 56.329 0.261 0.000 1.394 23 c CB 0.885 43.459 42.510 0.107 0.000 1.990 23 c HN 1.050 nan 8.230 nan 0.000 0.466 24 R N 3.865 124.451 120.500 0.144 0.000 2.439 24 R HA 0.681 5.042 4.340 0.034 0.000 0.310 24 R C -0.364 175.988 176.300 0.087 0.000 0.955 24 R CA -0.030 56.143 56.100 0.121 0.000 0.853 24 R CB 1.736 32.086 30.300 0.084 0.000 1.171 24 R HN 0.947 nan 8.270 nan 0.000 0.449 25 A N 1.856 124.733 122.820 0.095 0.000 2.293 25 A HA 0.275 4.615 4.320 0.034 0.000 0.302 25 A C 1.125 178.733 177.584 0.040 0.000 1.119 25 A CA -0.237 51.829 52.037 0.049 0.000 0.823 25 A CB 0.813 19.837 19.000 0.041 0.000 1.097 25 A HN 0.871 nan 8.150 nan 0.000 0.491 26 S N 0.705 116.421 115.700 0.026 0.000 2.423 26 S HA -0.023 4.468 4.470 0.034 0.000 0.231 26 S C 0.819 175.429 174.600 0.016 0.000 1.014 26 S CA 1.007 59.220 58.200 0.022 0.000 0.965 26 S CB -0.358 62.855 63.200 0.021 0.000 0.785 26 S HN 0.950 nan 8.310 nan 0.000 0.495 27 R N 0.035 120.543 120.500 0.012 0.000 2.817 27 R HA 0.464 4.825 4.340 0.034 0.000 0.268 27 R C -1.800 174.500 176.300 0.001 0.000 1.027 27 R CA -0.898 55.204 56.100 0.004 0.000 0.928 27 R CB 0.262 30.563 30.300 0.001 0.000 1.228 27 R HN -0.072 nan 8.270 nan 0.000 0.469 28 D N 1.780 122.173 120.400 -0.012 0.000 2.472 28 D HA 0.003 4.663 4.640 0.034 0.000 0.248 28 D C 0.725 176.993 176.300 -0.054 0.000 1.174 28 D CA 0.061 54.046 54.000 -0.025 0.000 0.883 28 D CB 0.624 41.398 40.800 -0.044 0.000 1.149 28 D HN 0.558 nan 8.370 nan 0.000 0.488 29 I N -0.159 120.375 120.570 -0.060 0.000 3.914 29 I HA 0.200 4.391 4.170 0.034 0.000 0.333 29 I C 0.606 176.494 176.117 -0.382 0.000 1.449 29 I CA -0.687 60.512 61.300 -0.167 0.000 1.135 29 I CB -0.115 37.773 38.000 -0.187 0.000 1.073 29 I HN 0.240 nan 8.210 nan 0.000 0.401 30 K N 1.484 121.668 120.400 -0.361 0.000 3.012 30 K HA -0.227 4.113 4.320 0.034 0.000 0.259 30 K C 0.629 176.852 176.600 -0.627 0.000 0.989 30 K CA 0.728 56.678 56.287 -0.562 0.000 0.728 30 K CB -1.479 30.476 32.500 -0.908 0.000 1.260 30 K HN 0.653 nan 8.250 nan 0.000 0.480 31 S N -2.176 113.351 115.700 -0.289 0.000 3.270 31 S HA -0.220 4.270 4.470 0.034 0.000 0.293 31 S C -0.109 174.314 174.600 -0.294 0.000 1.278 31 S CA 1.391 59.438 58.200 -0.255 0.000 1.038 31 S CB -0.898 62.014 63.200 -0.480 0.000 1.218 31 S HN 0.398 nan 8.310 nan 0.000 0.659 32 Y N 1.346 121.408 120.300 -0.397 0.000 2.724 32 Y HA 0.554 5.124 4.550 0.033 0.000 0.354 32 Y C 0.446 175.885 175.900 -0.768 0.000 1.270 32 Y CA -0.900 56.743 58.100 -0.761 0.000 1.902 32 Y CB -0.037 37.672 38.460 -1.253 0.000 1.981 32 Y HN 0.306 nan 8.280 nan 0.000 0.428 33 L N 3.093 124.124 121.223 -0.320 0.000 2.409 33 L HA 0.533 4.894 4.340 0.034 0.000 0.272 33 L C -1.341 175.413 176.870 -0.192 0.000 0.980 33 L CA -0.304 54.282 54.840 -0.425 0.000 0.826 33 L CB 1.680 43.194 42.059 -0.907 0.000 1.268 33 L HN 0.323 nan 8.230 nan 0.000 0.407 34 N N 3.541 122.141 118.700 -0.166 0.000 2.362 34 N HA 0.526 5.286 4.740 0.034 0.000 0.299 34 N C -1.577 173.837 175.510 -0.160 0.000 1.170 34 N CA -0.177 52.847 53.050 -0.044 0.000 0.825 34 N CB 1.704 40.234 38.487 0.072 0.000 1.299 34 N HN 0.510 nan 8.380 nan 0.000 0.502 35 W N 0.446 121.709 121.300 -0.062 0.000 2.785 35 W HA 0.471 5.149 4.660 0.029 0.000 0.333 35 W C -0.888 175.563 176.519 -0.113 0.000 1.062 35 W CA -0.466 56.917 57.345 0.062 0.000 1.233 35 W CB 1.082 30.588 29.460 0.076 0.000 1.413 35 W HN 0.355 nan 8.180 nan 0.000 0.489 36 Y N 1.004 121.622 120.300 0.529 0.000 2.576 36 Y HA 0.414 4.986 4.550 0.037 0.000 0.346 36 Y C -0.157 175.960 175.900 0.362 0.000 1.018 36 Y CA -1.375 56.952 58.100 0.378 0.000 1.050 36 Y CB 2.269 40.929 38.460 0.334 0.000 1.280 36 Y HN 0.296 nan 8.280 nan 0.000 0.474 37 Q N 2.114 122.106 119.800 0.319 0.000 2.342 37 Q HA 0.511 4.872 4.340 0.034 0.000 0.267 37 Q C -1.659 174.365 176.000 0.040 0.000 1.038 37 Q CA -0.843 54.947 55.803 -0.022 0.000 0.832 37 Q CB 2.265 30.948 28.738 -0.091 0.000 1.323 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 2.695 122.462 119.800 -0.055 0.000 2.315 38 Q HA 0.410 4.770 4.340 0.034 0.000 0.273 38 Q C -1.732 174.258 176.000 -0.017 0.000 1.053 38 Q CA -0.610 55.213 55.803 0.033 0.000 0.817 38 Q CB 1.931 30.762 28.738 0.156 0.000 1.326 38 Q HN 0.536 nan 8.270 nan 0.000 0.423 39 K N 3.318 123.723 120.400 0.008 0.000 2.208 39 K HA 0.508 4.848 4.320 0.034 0.000 0.247 39 K C -2.601 174.016 176.600 0.028 0.000 0.953 39 K CA -2.100 54.197 56.287 0.017 0.000 0.837 39 K CB 1.615 34.129 32.500 0.024 0.000 1.131 39 K HN 0.423 nan 8.250 nan 0.000 0.431 40 P HA -0.116 nan 4.420 nan 0.000 0.257 40 P C 0.529 177.843 177.300 0.022 0.000 1.162 40 P CA 1.318 64.437 63.100 0.032 0.000 0.762 40 P CB 0.142 31.863 31.700 0.035 0.000 0.753 41 G N 1.747 110.557 108.800 0.016 0.000 2.184 41 G HA2 -0.226 3.754 3.960 0.034 0.000 0.264 41 G HA3 -0.226 3.754 3.960 0.034 0.000 0.264 41 G C 0.187 175.090 174.900 0.004 0.000 0.975 41 G CA 0.019 45.124 45.100 0.008 0.000 0.642 41 G HN 0.484 nan 8.290 nan 0.000 0.536 42 K N 0.227 120.632 120.400 0.008 0.000 2.221 42 K HA 0.820 5.161 4.320 0.034 0.000 0.243 42 K C 0.556 177.156 176.600 0.001 0.000 0.968 42 K CA -0.047 56.244 56.287 0.007 0.000 0.846 42 K CB 1.722 34.232 32.500 0.016 0.000 1.141 42 K HN 0.600 nan 8.250 nan 0.000 0.434 43 A N 2.510 125.329 122.820 -0.002 0.000 2.366 43 A HA 0.423 4.764 4.320 0.034 0.000 0.249 43 A C -2.085 175.508 177.584 0.015 0.000 1.084 43 A CA -0.823 51.207 52.037 -0.011 0.000 0.794 43 A CB -0.608 18.387 19.000 -0.008 0.000 1.034 43 A HN 0.363 nan 8.150 nan 0.000 0.491 44 P HA 0.306 nan 4.420 nan 0.000 0.271 44 P C -0.715 176.689 177.300 0.174 0.000 1.233 44 P CA -0.025 63.130 63.100 0.090 0.000 0.789 44 P CB 0.434 32.141 31.700 0.010 0.000 0.951 45 K N 0.409 120.961 120.400 0.252 0.000 2.471 45 K HA 0.414 4.755 4.320 0.034 0.000 0.252 45 K C -1.068 175.668 176.600 0.226 0.000 0.938 45 K CA -0.972 55.438 56.287 0.204 0.000 0.796 45 K CB 2.086 34.633 32.500 0.079 0.000 1.161 45 K HN 0.129 nan 8.250 nan 0.000 0.425 46 V N 5.440 125.426 119.914 0.121 0.000 2.740 46 V HA 0.058 4.198 4.120 0.034 0.000 0.303 46 V C 0.452 176.458 176.094 -0.148 0.000 1.054 46 V CA 0.686 62.842 62.300 -0.241 0.000 1.106 46 V CB 0.467 32.171 31.823 -0.198 0.000 0.957 46 V HN 0.754 nan 8.190 nan 0.000 0.486 47 L N 5.730 126.855 121.223 -0.163 0.000 2.638 47 L HA 0.433 4.793 4.340 0.034 0.000 0.195 47 L C -0.184 176.701 176.870 0.025 0.000 1.065 47 L CA 0.011 54.785 54.840 -0.111 0.000 0.859 47 L CB 0.374 42.340 42.059 -0.155 0.000 1.269 47 L HN 0.379 nan 8.230 nan 0.000 0.484 48 I N -0.116 120.514 120.570 0.101 0.000 2.647 48 I HA 0.322 4.512 4.170 0.034 0.000 0.295 48 I C -1.128 175.140 176.117 0.251 0.000 1.078 48 I CA -0.649 60.769 61.300 0.198 0.000 1.048 48 I CB 1.851 40.003 38.000 0.254 0.000 1.239 48 I HN 0.030 nan 8.210 nan 0.000 0.421 49 Y N 3.503 123.860 120.300 0.095 0.000 2.602 49 Y HA 0.532 5.102 4.550 0.033 0.000 0.342 49 Y C 0.055 176.087 175.900 0.221 0.000 1.029 49 Y CA -1.909 56.257 58.100 0.110 0.000 1.080 49 Y CB 0.422 38.923 38.460 0.069 0.000 1.284 49 Y HN 0.532 nan 8.280 nan 0.000 0.485 50 Y N 1.939 122.311 120.300 0.120 0.000 3.225 50 Y HA -0.263 4.307 4.550 0.034 0.000 0.211 50 Y C 1.189 177.101 175.900 0.020 0.000 1.223 50 Y CA 1.553 59.692 58.100 0.065 0.000 1.284 50 Y CB -1.355 37.114 38.460 0.015 0.000 1.367 50 Y HN 1.681 nan 8.280 nan 0.000 0.566 51 A N -1.706 121.091 122.820 -0.039 0.000 3.292 51 A HA -0.416 3.925 4.320 0.034 0.000 0.241 51 A C 1.940 179.579 177.584 0.092 0.000 0.569 51 A CA 3.370 55.433 52.037 0.043 0.000 1.149 51 A CB -2.220 16.813 19.000 0.056 0.000 1.321 51 A HN 1.792 nan 8.150 nan 0.000 0.679 52 T N -3.683 110.854 114.554 -0.028 0.000 3.058 52 T HA 0.539 4.910 4.350 0.034 0.000 0.278 52 T C 0.374 175.036 174.700 -0.063 0.000 0.974 52 T CA 1.038 63.126 62.100 -0.020 0.000 0.893 52 T CB 0.132 68.980 68.868 -0.034 0.000 1.138 52 T HN 0.838 nan 8.240 nan 0.000 0.529 53 S N 2.496 118.082 115.700 -0.190 0.000 2.489 53 S HA 0.571 5.061 4.470 0.034 0.000 0.277 53 S C -0.335 174.174 174.600 -0.152 0.000 1.230 53 S CA -0.710 57.303 58.200 -0.311 0.000 1.053 53 S CB 1.005 63.689 63.200 -0.860 0.000 0.955 53 S HN 0.460 nan 8.310 nan 0.000 0.488 54 L N 4.377 125.602 121.223 0.003 0.000 2.361 54 L HA 0.490 4.850 4.340 0.034 0.000 0.278 54 L C 0.446 177.443 176.870 0.212 0.000 1.113 54 L CA 0.032 54.933 54.840 0.102 0.000 0.849 54 L CB -0.181 41.931 42.059 0.088 0.000 1.155 54 L HN 0.737 nan 8.230 nan 0.000 0.452 55 A N 4.213 127.186 122.820 0.255 0.000 2.366 55 A HA 0.242 4.582 4.320 0.034 0.000 0.249 55 A C 0.158 177.824 177.584 0.136 0.000 1.084 55 A CA -0.424 51.768 52.037 0.258 0.000 0.794 55 A CB -0.042 19.038 19.000 0.134 0.000 1.034 55 A HN 0.809 nan 8.150 nan 0.000 0.491 56 E N 0.257 120.512 120.200 0.092 0.000 2.465 56 E HA 0.342 4.712 4.350 0.034 0.000 0.260 56 E C 1.204 177.831 176.600 0.046 0.000 0.980 56 E CA 1.109 57.546 56.400 0.062 0.000 0.927 56 E CB -0.054 29.669 29.700 0.037 0.000 0.934 56 E HN 1.590 nan 8.360 nan 0.000 0.459 57 G N 2.697 111.526 108.800 0.050 0.000 2.179 57 G HA2 -0.266 3.715 3.960 0.034 0.000 0.260 57 G HA3 -0.266 3.715 3.960 0.034 0.000 0.260 57 G C 0.093 175.025 174.900 0.052 0.000 0.977 57 G CA 0.171 45.298 45.100 0.045 0.000 0.641 57 G HN 0.528 nan 8.290 nan 0.000 0.533 58 V N 2.018 121.968 119.914 0.060 0.000 2.498 58 V HA 0.416 4.556 4.120 0.034 0.000 0.279 58 V C -1.309 174.868 176.094 0.138 0.000 1.048 58 V CA -1.399 60.940 62.300 0.065 0.000 0.967 58 V CB 1.299 33.137 31.823 0.025 0.000 0.988 58 V HN 0.118 nan 8.190 nan 0.000 0.473 59 P HA 0.008 nan 4.420 nan 0.000 0.262 59 P C 0.896 178.347 177.300 0.251 0.000 1.182 59 P CA 0.256 63.499 63.100 0.239 0.000 0.761 59 P CB 0.502 32.400 31.700 0.330 0.000 0.795 60 S N 3.810 119.581 115.700 0.119 0.000 2.500 60 S HA -0.198 4.292 4.470 0.034 0.000 0.239 60 S C 1.437 176.044 174.600 0.011 0.000 0.989 60 S CA 0.570 58.813 58.200 0.072 0.000 0.951 60 S CB -0.668 62.553 63.200 0.034 0.000 0.759 60 S HN 0.562 nan 8.310 nan 0.000 0.523 61 R N -0.301 120.158 120.500 -0.068 0.000 2.280 61 R HA 0.167 4.527 4.340 0.034 0.000 0.207 61 R C -0.495 175.582 176.300 -0.371 0.000 1.043 61 R CA 0.246 56.196 56.100 -0.249 0.000 1.006 61 R CB -0.523 29.558 30.300 -0.365 0.000 0.885 61 R HN 0.411 nan 8.270 nan 0.000 0.467 62 F N 2.045 121.950 119.950 -0.075 0.000 2.411 62 F HA 0.319 4.866 4.527 0.033 0.000 0.350 62 F C 0.347 176.087 175.800 -0.101 0.000 1.114 62 F CA -0.388 57.546 58.000 -0.110 0.000 1.135 62 F CB 1.689 40.646 39.000 -0.071 0.000 1.120 62 F HN 0.062 nan 8.300 nan 0.000 0.495 63 S N 1.390 117.097 115.700 0.011 0.000 2.541 63 S HA 0.865 5.355 4.470 0.034 0.000 0.271 63 S C -0.707 173.846 174.600 -0.079 0.000 1.133 63 S CA -0.901 57.287 58.200 -0.020 0.000 0.876 63 S CB 1.588 64.764 63.200 -0.040 0.000 1.105 63 S HN 0.901 nan 8.310 nan 0.000 0.470 64 G N 0.771 109.553 108.800 -0.031 0.000 2.420 64 G HA2 0.716 4.697 3.960 0.034 0.000 0.331 64 G HA3 0.716 4.697 3.960 0.034 0.000 0.331 64 G C -0.573 174.345 174.900 0.030 0.000 1.168 64 G CA -0.611 44.488 45.100 -0.002 0.000 0.936 64 G HN 1.488 nan 8.290 nan 0.000 0.479 65 S N -0.597 115.140 115.700 0.061 0.000 2.607 65 S HA 0.961 5.452 4.470 0.034 0.000 0.273 65 S C -0.070 174.556 174.600 0.044 0.000 1.148 65 S CA -0.174 58.042 58.200 0.028 0.000 0.833 65 S CB 1.816 65.002 63.200 -0.024 0.000 1.130 65 S HN 2.529 nan 8.310 nan 0.000 0.470 66 G N 0.072 108.826 108.800 -0.076 0.000 2.423 66 G HA2 0.462 4.443 3.960 0.034 0.000 0.684 66 G HA3 0.462 4.443 3.960 0.034 0.000 0.684 66 G C -0.610 174.037 174.900 -0.422 0.000 1.309 66 G CA 0.044 44.968 45.100 -0.293 0.000 0.950 66 G HN 2.380 nan 8.290 nan 0.000 0.587 67 S N -1.470 113.799 115.700 -0.719 0.000 2.627 67 S HA 0.951 5.442 4.470 0.034 0.000 0.268 67 S C 1.106 175.410 174.600 -0.493 0.000 1.130 67 S CA 0.703 58.608 58.200 -0.491 0.000 0.819 67 S CB 1.136 64.197 63.200 -0.231 0.000 1.100 67 S HN 3.150 nan 8.310 nan 0.000 0.465 68 G N 1.405 110.079 108.800 -0.209 0.000 2.595 68 G HA2 -0.315 3.666 3.960 0.034 0.000 0.297 68 G HA3 -0.315 3.666 3.960 0.034 0.000 0.297 68 G C 0.891 175.772 174.900 -0.033 0.000 1.181 68 G CA 1.598 46.623 45.100 -0.126 0.000 0.963 68 G HN 2.319 nan 8.290 nan 0.000 0.541 69 T N -2.010 112.499 114.554 -0.075 0.000 2.975 69 T HA 0.379 4.749 4.350 0.034 0.000 0.257 69 T C 0.096 174.815 174.700 0.032 0.000 1.003 69 T CA 1.053 63.187 62.100 0.057 0.000 0.932 69 T CB 0.466 69.347 68.868 0.023 0.000 1.087 69 T HN 0.530 nan 8.240 nan 0.000 0.512 70 D N 1.273 121.522 120.400 -0.251 0.000 2.303 70 D HA 0.422 5.082 4.640 0.034 0.000 0.236 70 D C -1.354 174.637 176.300 -0.516 0.000 1.068 70 D CA -0.227 53.645 54.000 -0.214 0.000 0.830 70 D CB 1.337 42.046 40.800 -0.152 0.000 1.109 70 D HN 0.312 nan 8.370 nan 0.000 0.496 71 Y N 0.034 120.385 120.300 0.085 0.000 2.512 71 Y HA 0.411 4.982 4.550 0.035 0.000 0.348 71 Y C 0.547 176.607 175.900 0.266 0.000 0.990 71 Y CA -0.856 57.343 58.100 0.166 0.000 1.033 71 Y CB 2.459 41.036 38.460 0.195 0.000 1.259 71 Y HN 0.201 nan 8.280 nan 0.000 0.461 72 T N 0.590 115.350 114.554 0.344 0.000 2.912 72 T HA 0.622 4.993 4.350 0.034 0.000 0.299 72 T C -1.873 172.753 174.700 -0.123 0.000 1.052 72 T CA -0.763 61.424 62.100 0.146 0.000 0.996 72 T CB 1.438 70.315 68.868 0.014 0.000 1.070 72 T HN 0.522 nan 8.240 nan 0.000 0.465 73 L N 2.940 123.810 121.223 -0.590 0.000 2.287 73 L HA 0.742 5.103 4.340 0.034 0.000 0.287 73 L C -0.448 176.113 176.870 -0.515 0.000 1.022 73 L CA 0.194 54.472 54.840 -0.937 0.000 0.814 73 L CB 1.532 42.497 42.059 -1.823 0.000 1.217 73 L HN 0.938 nan 8.230 nan 0.000 0.420 74 T N 6.496 120.840 114.554 -0.350 0.000 2.807 74 T HA 0.585 4.956 4.350 0.034 0.000 0.279 74 T C -0.163 174.363 174.700 -0.290 0.000 0.993 74 T CA -0.141 61.797 62.100 -0.271 0.000 0.970 74 T CB 1.037 69.793 68.868 -0.187 0.000 0.950 74 T HN 0.441 nan 8.240 nan 0.000 0.441 75 I N 3.123 123.488 120.570 -0.342 0.000 2.371 75 I HA 0.173 4.364 4.170 0.034 0.000 0.282 75 I C 1.586 177.492 176.117 -0.352 0.000 1.031 75 I CA -0.522 60.493 61.300 -0.475 0.000 1.180 75 I CB 1.507 39.180 38.000 -0.546 0.000 1.336 75 I HN 0.773 nan 8.210 nan 0.000 0.467 76 S N 2.716 118.230 115.700 -0.311 0.000 2.423 76 S HA -0.067 4.423 4.470 0.034 0.000 0.231 76 S C 0.975 175.461 174.600 -0.190 0.000 1.014 76 S CA 0.547 58.619 58.200 -0.212 0.000 0.965 76 S CB 0.076 63.177 63.200 -0.165 0.000 0.785 76 S HN 0.535 nan 8.310 nan 0.000 0.495 77 S N 0.697 116.258 115.700 -0.231 0.000 2.383 77 S HA 0.446 4.937 4.470 0.034 0.000 0.196 77 S C -0.881 173.593 174.600 -0.210 0.000 1.364 77 S CA -0.777 57.318 58.200 -0.175 0.000 1.212 77 S CB 0.290 63.411 63.200 -0.132 0.000 1.171 77 S HN 0.450 nan 8.310 nan 0.000 0.456 78 L N 4.955 126.051 121.223 -0.212 0.000 2.660 78 L HA 0.216 4.577 4.340 0.034 0.000 0.272 78 L C 0.032 176.790 176.870 -0.188 0.000 1.194 78 L CA 1.217 55.903 54.840 -0.256 0.000 0.945 78 L CB 0.314 42.211 42.059 -0.269 0.000 1.212 78 L HN 0.545 nan 8.230 nan 0.000 0.490 79 Q N 6.419 126.106 119.800 -0.188 0.000 2.226 79 Q HA 0.358 4.719 4.340 0.034 0.000 0.256 79 Q C -1.711 174.277 176.000 -0.020 0.000 0.962 79 Q CA -2.115 53.648 55.803 -0.068 0.000 0.887 79 Q CB 0.973 29.691 28.738 -0.034 0.000 1.282 79 Q HN 0.363 nan 8.270 nan 0.000 0.449 80 P HA -0.231 nan 4.420 nan 0.000 0.216 80 P C 0.883 178.368 177.300 0.308 0.000 1.154 80 P CA 1.578 64.873 63.100 0.325 0.000 0.865 80 P CB 0.312 32.132 31.700 0.199 0.000 0.789 81 E N -0.985 119.314 120.200 0.166 0.000 2.516 81 E HA -0.141 4.229 4.350 0.034 0.000 0.199 81 E C 0.562 177.256 176.600 0.156 0.000 1.069 81 E CA 0.939 57.431 56.400 0.154 0.000 0.876 81 E CB -0.790 28.982 29.700 0.121 0.000 0.843 81 E HN 0.301 nan 8.360 nan 0.000 0.530 82 D N 0.399 120.846 120.400 0.079 0.000 2.348 82 D HA 0.037 4.697 4.640 0.034 0.000 0.211 82 D C -0.250 176.078 176.300 0.047 0.000 0.998 82 D CA 0.094 54.153 54.000 0.099 0.000 0.873 82 D CB -0.218 40.556 40.800 -0.042 0.000 0.925 82 D HN 0.113 nan 8.370 nan 0.000 0.524 83 F N 1.318 121.368 119.950 0.167 0.000 2.519 83 F HA 0.365 4.910 4.527 0.029 0.000 0.375 83 F C 0.996 176.851 175.800 0.091 0.000 1.084 83 F CA -0.129 57.955 58.000 0.140 0.000 1.147 83 F CB 0.309 39.363 39.000 0.089 0.000 1.088 83 F HN -0.137 nan 8.300 nan 0.000 0.555 84 A N 1.929 124.867 122.820 0.197 0.000 2.552 84 A HA 0.720 5.060 4.320 0.034 0.000 0.308 84 A C -0.924 176.601 177.584 -0.099 0.000 1.114 84 A CA -0.837 51.198 52.037 -0.003 0.000 0.610 84 A CB 0.565 19.461 19.000 -0.174 0.000 1.402 84 A HN 0.309 nan 8.150 nan 0.000 0.563 85 T N 0.693 115.104 114.554 -0.239 0.000 2.823 85 T HA 0.660 5.031 4.350 0.034 0.000 0.279 85 T C -1.576 172.840 174.700 -0.474 0.000 0.998 85 T CA 0.255 62.209 62.100 -0.245 0.000 0.994 85 T CB 0.485 69.261 68.868 -0.153 0.000 0.960 85 T HN 0.353 nan 8.240 nan 0.000 0.448 86 Y N 1.501 121.757 120.300 -0.074 0.000 2.393 86 Y HA 0.600 5.176 4.550 0.044 0.000 0.341 86 Y C -0.665 175.244 175.900 0.016 0.000 0.988 86 Y CA -0.971 57.185 58.100 0.093 0.000 1.078 86 Y CB 1.362 39.927 38.460 0.176 0.000 1.203 86 Y HN 0.577 nan 8.280 nan 0.000 0.453 87 Y N 1.147 121.779 120.300 0.554 0.000 2.477 87 Y HA 0.555 5.111 4.550 0.011 0.000 0.347 87 Y C -0.162 175.958 175.900 0.368 0.000 0.981 87 Y CA -1.491 56.873 58.100 0.439 0.000 1.033 87 Y CB 1.510 40.188 38.460 0.363 0.000 1.245 87 Y HN 0.742 nan 8.280 nan 0.000 0.455 88 c N 3.058 121.742 118.600 0.140 0.000 2.364 88 c HA 0.819 5.409 4.570 0.034 0.000 0.356 88 c C -0.663 173.352 174.090 -0.125 0.000 1.201 88 c CA -1.002 55.047 56.329 -0.465 0.000 2.227 88 c CB 1.047 42.904 42.510 -1.088 0.000 2.387 88 c HN 0.824 nan 8.230 nan 0.000 0.546 89 L N 3.072 124.150 121.223 -0.242 0.000 2.385 89 L HA 0.519 4.880 4.340 0.034 0.000 0.273 89 L C -0.912 175.753 176.870 -0.342 0.000 0.990 89 L CA 0.228 54.853 54.840 -0.358 0.000 0.821 89 L CB 1.788 43.686 42.059 -0.267 0.000 1.279 89 L HN 1.037 nan 8.230 nan 0.000 0.412 90 Q N 4.175 123.771 119.800 -0.341 0.000 2.322 90 Q HA 0.283 4.644 4.340 0.034 0.000 0.265 90 Q C -1.122 174.661 176.000 -0.362 0.000 0.985 90 Q CA -0.241 55.366 55.803 -0.327 0.000 0.849 90 Q CB 1.199 29.790 28.738 -0.245 0.000 1.274 90 Q HN 0.916 nan 8.270 nan 0.000 0.449 91 H N 1.621 120.358 119.070 -0.555 0.000 2.649 91 H HA 0.440 5.016 4.556 0.033 0.000 0.258 91 H C 0.884 175.998 175.328 -0.356 0.000 1.165 91 H CA 0.076 55.558 56.048 -0.943 0.000 1.006 91 H CB 0.483 29.111 29.762 -1.891 0.000 1.743 91 H HN 0.717 nan 8.280 nan 0.000 0.609 92 G N -0.140 108.530 108.800 -0.216 0.000 2.679 92 G HA2 -0.059 3.922 3.960 0.034 0.000 0.212 92 G HA3 -0.059 3.922 3.960 0.034 0.000 0.212 92 G C 0.215 175.159 174.900 0.073 0.000 1.137 92 G CA 0.393 45.519 45.100 0.044 0.000 0.787 92 G HN 0.570 nan 8.290 nan 0.000 0.534 93 E N -0.820 119.412 120.200 0.054 0.000 2.380 93 E HA 0.374 4.745 4.350 0.034 0.000 0.281 93 E C -1.579 175.152 176.600 0.217 0.000 0.999 93 E CA -0.650 55.820 56.400 0.116 0.000 0.800 93 E CB 1.275 31.020 29.700 0.076 0.000 1.228 93 E HN -0.049 nan 8.360 nan 0.000 0.436 94 S N 3.289 119.128 115.700 0.232 0.000 2.525 94 S HA 0.509 4.999 4.470 0.034 0.000 0.278 94 S C -2.152 172.535 174.600 0.145 0.000 1.234 94 S CA -1.138 57.216 58.200 0.257 0.000 1.058 94 S CB 0.824 64.124 63.200 0.166 0.000 0.983 94 S HN 0.397 nan 8.310 nan 0.000 0.495 95 P HA 0.247 nan 4.420 nan 0.000 0.277 95 P C -0.878 176.599 177.300 0.294 0.000 1.240 95 P CA -0.521 62.666 63.100 0.145 0.000 0.798 95 P CB 0.348 32.088 31.700 0.066 0.000 0.979 96 W N 1.422 122.700 121.300 -0.038 0.000 2.170 96 W HA 0.366 5.045 4.660 0.031 0.000 0.336 96 W C 0.772 177.214 176.519 -0.128 0.000 1.283 96 W CA -0.045 57.243 57.345 -0.094 0.000 1.224 96 W CB -0.294 29.082 29.460 -0.141 0.000 1.132 96 W HN 0.336 nan 8.180 nan 0.000 0.571 97 T N -0.350 114.218 114.554 0.024 0.000 2.909 97 T HA 0.732 5.103 4.350 0.034 0.000 0.299 97 T C -0.985 173.630 174.700 -0.141 0.000 1.073 97 T CA -0.865 61.240 62.100 0.008 0.000 0.999 97 T CB 1.408 70.317 68.868 0.068 0.000 1.098 97 T HN 0.038 nan 8.240 nan 0.000 0.477 98 F N 0.610 120.577 119.950 0.029 0.000 2.440 98 F HA 0.709 5.268 4.527 0.053 0.000 0.328 98 F C 1.389 177.232 175.800 0.072 0.000 1.070 98 F CA -0.421 57.596 58.000 0.028 0.000 1.011 98 F CB 1.125 40.106 39.000 -0.031 0.000 1.226 98 F HN 1.001 nan 8.300 nan 0.000 0.491 99 G N 0.211 109.205 108.800 0.324 0.000 2.616 99 G HA2 0.260 4.241 3.960 0.034 0.000 0.268 99 G HA3 0.260 4.241 3.960 0.034 0.000 0.268 99 G C 0.117 175.225 174.900 0.346 0.000 1.213 99 G CA -0.399 44.852 45.100 0.252 0.000 0.926 99 G HN 0.673 nan 8.290 nan 0.000 0.523 100 Q N -0.584 119.362 119.800 0.243 0.000 2.369 100 Q HA 0.329 4.690 4.340 0.034 0.000 0.206 100 Q C 1.239 177.381 176.000 0.235 0.000 0.963 100 Q CA 1.116 57.059 55.803 0.233 0.000 0.894 100 Q CB 0.143 28.969 28.738 0.146 0.000 0.965 100 Q HN 1.170 nan 8.270 nan 0.000 0.475 101 G N -1.114 107.759 108.800 0.123 0.000 2.515 101 G HA2 -0.022 3.959 3.960 0.034 0.000 0.686 101 G HA3 -0.022 3.959 3.960 0.034 0.000 0.686 101 G C -0.818 174.040 174.900 -0.070 0.000 1.274 101 G CA -0.663 44.282 45.100 -0.258 0.000 0.874 101 G HN -0.063 nan 8.290 nan 0.000 0.631 102 T N 1.006 115.515 114.554 -0.075 0.000 3.050 102 T HA 0.484 4.855 4.350 0.034 0.000 0.310 102 T C -0.134 174.617 174.700 0.086 0.000 0.978 102 T CA -0.621 61.519 62.100 0.067 0.000 1.013 102 T CB 1.517 70.480 68.868 0.159 0.000 1.000 102 T HN 0.731 nan 8.240 nan 0.000 0.447 103 K N 3.330 123.778 120.400 0.080 0.000 2.227 103 K HA 0.561 4.901 4.320 0.034 0.000 0.280 103 K C -0.736 175.977 176.600 0.189 0.000 1.041 103 K CA -0.524 55.831 56.287 0.113 0.000 0.905 103 K CB 0.696 33.252 32.500 0.093 0.000 1.068 103 K HN 0.325 nan 8.250 nan 0.000 0.470 104 V N 5.301 125.373 119.914 0.263 0.000 2.333 104 V HA 0.184 4.325 4.120 0.034 0.000 0.274 104 V C -0.424 175.946 176.094 0.460 0.000 1.028 104 V CA -0.576 61.913 62.300 0.316 0.000 0.851 104 V CB 0.739 32.740 31.823 0.296 0.000 1.000 104 V HN 0.908 nan 8.190 nan 0.000 0.456 105 E N 4.861 125.316 120.200 0.425 0.000 2.281 105 E HA 0.693 5.064 4.350 0.034 0.000 0.262 105 E C -0.717 176.039 176.600 0.259 0.000 0.933 105 E CA -1.001 55.611 56.400 0.354 0.000 0.809 105 E CB 1.633 31.513 29.700 0.299 0.000 1.242 105 E HN 0.460 nan 8.360 nan 0.000 0.418 106 I N 1.376 121.835 120.570 -0.185 0.000 2.517 106 I HA 0.103 4.294 4.170 0.034 0.000 0.285 106 I C 0.529 176.584 176.117 -0.103 0.000 1.106 106 I CA -0.349 60.740 61.300 -0.352 0.000 1.402 106 I CB 0.332 37.932 38.000 -0.667 0.000 1.399 106 I HN 0.477 nan 8.210 nan 0.000 0.535 107 K N 6.777 127.162 120.400 -0.024 0.000 2.218 107 K HA 0.434 4.774 4.320 0.034 0.000 0.276 107 K C -0.411 176.013 176.600 -0.294 0.000 1.022 107 K CA -0.369 55.883 56.287 -0.059 0.000 0.946 107 K CB 0.715 33.259 32.500 0.073 0.000 1.000 107 K HN 0.521 nan 8.250 nan 0.000 0.468 108 R N 0.651 120.807 120.500 -0.572 0.000 2.781 108 R HA 0.227 4.588 4.340 0.034 0.000 0.268 108 R C -0.921 175.183 176.300 -0.327 0.000 1.047 108 R CA -0.652 55.163 56.100 -0.475 0.000 0.925 108 R CB 1.100 31.047 30.300 -0.588 0.000 1.246 108 R HN 0.961 nan 8.270 nan 0.000 0.456 109 T N -1.541 112.927 114.554 -0.144 0.000 2.900 109 T HA 0.233 4.604 4.350 0.034 0.000 0.307 109 T C 0.654 175.441 174.700 0.146 0.000 1.065 109 T CA -0.621 61.487 62.100 0.013 0.000 1.105 109 T CB 0.530 69.408 68.868 0.018 0.000 0.979 109 T HN 0.174 nan 8.240 nan 0.000 0.544 110 V N 2.040 122.087 119.914 0.222 0.000 2.509 110 V HA 0.397 4.537 4.120 0.034 0.000 0.297 110 V C 0.760 177.011 176.094 0.261 0.000 1.014 110 V CA 0.230 62.712 62.300 0.302 0.000 1.127 110 V CB -0.494 31.450 31.823 0.202 0.000 0.925 110 V HN 1.196 nan 8.190 nan 0.000 0.480 111 A N 5.408 128.435 122.820 0.345 0.000 2.332 111 A HA 0.819 5.159 4.320 0.034 0.000 0.300 111 A C 0.134 177.870 177.584 0.252 0.000 1.153 111 A CA -0.257 51.931 52.037 0.251 0.000 0.764 111 A CB 1.119 20.252 19.000 0.222 0.000 1.174 111 A HN 1.230 nan 8.150 nan 0.000 0.467 112 A N 4.664 127.584 122.820 0.167 0.000 2.440 112 A HA 0.644 4.984 4.320 0.034 0.000 0.251 112 A C -2.159 175.434 177.584 0.015 0.000 1.089 112 A CA -1.154 50.931 52.037 0.080 0.000 0.779 112 A CB -0.319 18.725 19.000 0.073 0.000 1.022 112 A HN 0.616 nan 8.150 nan 0.000 0.492 113 P HA 0.165 nan 4.420 nan 0.000 0.275 113 P C -0.333 176.938 177.300 -0.048 0.000 1.227 113 P CA -0.092 62.971 63.100 -0.062 0.000 0.781 113 P CB 1.047 32.520 31.700 -0.379 0.000 0.906 114 S N 1.718 117.443 115.700 0.041 0.000 2.452 114 S HA 0.391 4.882 4.470 0.034 0.000 0.284 114 S C 0.116 174.656 174.600 -0.100 0.000 1.171 114 S CA -0.701 57.470 58.200 -0.050 0.000 1.064 114 S CB 0.286 63.537 63.200 0.085 0.000 0.967 114 S HN 0.227 nan 8.310 nan 0.000 0.484 115 V N 3.874 123.589 119.914 -0.332 0.000 2.481 115 V HA 0.620 4.761 4.120 0.034 0.000 0.286 115 V C -0.728 175.044 176.094 -0.536 0.000 1.042 115 V CA -0.625 61.516 62.300 -0.265 0.000 0.928 115 V CB 0.264 31.956 31.823 -0.218 0.000 0.986 115 V HN 0.860 nan 8.190 nan 0.000 0.462 116 F N 3.736 123.627 119.950 -0.099 0.000 2.578 116 F HA 0.651 5.199 4.527 0.033 0.000 0.311 116 F C -0.310 175.330 175.800 -0.267 0.000 1.094 116 F CA -0.577 57.296 58.000 -0.213 0.000 0.923 116 F CB 1.942 40.786 39.000 -0.261 0.000 1.230 116 F HN 0.322 nan 8.300 nan 0.000 0.450 117 I N 2.789 123.263 120.570 -0.161 0.000 2.509 117 I HA 0.574 4.764 4.170 0.034 0.000 0.293 117 I C -1.711 174.228 176.117 -0.297 0.000 1.020 117 I CA -0.698 60.573 61.300 -0.048 0.000 1.088 117 I CB 1.322 39.442 38.000 0.200 0.000 1.267 117 I HN 0.444 nan 8.210 nan 0.000 0.430 118 F N 7.478 127.518 119.950 0.150 0.000 2.467 118 F HA 0.580 5.128 4.527 0.034 0.000 0.336 118 F C -2.318 173.391 175.800 -0.152 0.000 1.123 118 F CA -2.205 55.783 58.000 -0.021 0.000 0.964 118 F CB 1.355 40.356 39.000 0.002 0.000 1.136 118 F HN 0.255 nan 8.300 nan 0.000 0.447 119 P HA 0.267 nan 4.420 nan 0.000 0.278 119 P C -2.581 174.590 177.300 -0.215 0.000 1.258 119 P CA -1.491 61.281 63.100 -0.547 0.000 0.811 119 P CB 0.151 31.285 31.700 -0.944 0.000 1.063 120 P HA 0.035 nan 4.420 nan 0.000 0.271 120 P C -0.309 176.909 177.300 -0.137 0.000 1.216 120 P CA 0.080 63.046 63.100 -0.223 0.000 0.776 120 P CB 0.309 31.766 31.700 -0.404 0.000 0.881 121 S N 1.181 116.819 115.700 -0.103 0.000 2.585 121 S HA 0.087 4.577 4.470 0.034 0.000 0.273 121 S C 0.917 175.487 174.600 -0.050 0.000 1.339 121 S CA -0.434 57.726 58.200 -0.066 0.000 1.028 121 S CB 0.488 63.651 63.200 -0.062 0.000 0.906 121 S HN 0.360 nan 8.310 nan 0.000 0.528 122 D N 1.580 121.964 120.400 -0.027 0.000 2.149 122 D HA -0.144 4.517 4.640 0.034 0.000 0.198 122 D C 1.944 178.234 176.300 -0.016 0.000 0.990 122 D CA 1.777 55.771 54.000 -0.010 0.000 0.839 122 D CB -0.220 40.579 40.800 -0.001 0.000 0.948 122 D HN 0.914 nan 8.370 nan 0.000 0.460 123 E N 0.719 120.904 120.200 -0.024 0.000 2.153 123 E HA -0.211 4.159 4.350 0.034 0.000 0.194 123 E C 2.044 178.625 176.600 -0.031 0.000 0.988 123 E CA 0.669 57.054 56.400 -0.025 0.000 0.811 123 E CB -0.298 29.386 29.700 -0.027 0.000 0.746 123 E HN 0.323 nan 8.360 nan 0.000 0.466 124 Q N 1.097 120.869 119.800 -0.045 0.000 2.096 124 Q HA -0.067 4.294 4.340 0.034 0.000 0.197 124 Q C 2.359 178.329 176.000 -0.049 0.000 0.964 124 Q CA 0.536 56.306 55.803 -0.055 0.000 0.838 124 Q CB 0.060 28.749 28.738 -0.080 0.000 0.906 124 Q HN 0.341 nan 8.270 nan 0.000 0.444 125 L N 0.812 122.008 121.223 -0.045 0.000 2.079 125 L HA -0.225 4.136 4.340 0.034 0.000 0.210 125 L C 2.482 179.352 176.870 -0.001 0.000 1.081 125 L CA 1.352 56.181 54.840 -0.018 0.000 0.752 125 L CB -0.348 41.721 42.059 0.016 0.000 0.896 125 L HN 0.197 nan 8.230 nan 0.000 0.433 126 K N -0.214 120.183 120.400 -0.005 0.000 2.211 126 K HA -0.145 4.195 4.320 0.034 0.000 0.204 126 K C 1.998 178.595 176.600 -0.005 0.000 1.047 126 K CA 1.649 57.935 56.287 -0.001 0.000 0.935 126 K CB -0.095 32.402 32.500 -0.005 0.000 0.728 126 K HN 0.401 nan 8.250 nan 0.000 0.452 127 S N -1.277 114.415 115.700 -0.012 0.000 2.575 127 S HA 0.150 4.641 4.470 0.034 0.000 0.215 127 S C 1.245 175.838 174.600 -0.011 0.000 0.966 127 S CA 0.342 58.534 58.200 -0.013 0.000 0.911 127 S CB 0.628 63.816 63.200 -0.020 0.000 0.780 127 S HN 0.419 nan 8.310 nan 0.000 0.514 128 G N 0.929 109.725 108.800 -0.006 0.000 2.195 128 G HA2 -0.238 3.743 3.960 0.034 0.000 0.246 128 G HA3 -0.238 3.743 3.960 0.034 0.000 0.246 128 G C 0.251 175.148 174.900 -0.005 0.000 0.984 128 G CA 0.299 45.400 45.100 0.001 0.000 0.633 128 G HN 1.253 nan 8.290 nan 0.000 0.525 129 T N -2.209 112.330 114.554 -0.026 0.000 2.940 129 T HA 0.909 5.280 4.350 0.034 0.000 0.288 129 T C -0.307 174.335 174.700 -0.098 0.000 1.045 129 T CA 0.224 62.296 62.100 -0.046 0.000 1.018 129 T CB 2.452 71.290 68.868 -0.050 0.000 1.151 129 T HN 1.869 nan 8.240 nan 0.000 0.529 130 A N 1.126 123.855 122.820 -0.151 0.000 2.414 130 A HA 0.677 5.018 4.320 0.034 0.000 0.286 130 A C -0.429 176.981 177.584 -0.290 0.000 1.073 130 A CA -0.773 51.073 52.037 -0.318 0.000 0.727 130 A CB 1.310 19.986 19.000 -0.540 0.000 1.215 130 A HN 0.746 nan 8.150 nan 0.000 0.430 131 S N 1.138 116.682 115.700 -0.261 0.000 2.498 131 S HA 0.569 5.060 4.470 0.034 0.000 0.317 131 S C -0.342 174.148 174.600 -0.183 0.000 1.090 131 S CA -0.476 57.608 58.200 -0.193 0.000 1.089 131 S CB 1.407 64.535 63.200 -0.119 0.000 0.997 131 S HN 0.654 nan 8.310 nan 0.000 0.470 132 V N 4.001 123.804 119.914 -0.185 0.000 2.398 132 V HA 0.465 4.606 4.120 0.034 0.000 0.286 132 V C -0.217 175.965 176.094 0.146 0.000 1.026 132 V CA -0.687 61.592 62.300 -0.036 0.000 0.868 132 V CB 1.426 33.194 31.823 -0.091 0.000 0.982 132 V HN 0.644 nan 8.190 nan 0.000 0.443 133 V N 4.092 124.217 119.914 0.352 0.000 2.398 133 V HA 0.363 4.504 4.120 0.034 0.000 0.286 133 V C -0.052 176.423 176.094 0.635 0.000 1.026 133 V CA -0.456 62.126 62.300 0.469 0.000 0.868 133 V CB 1.663 33.671 31.823 0.309 0.000 0.982 133 V HN 1.021 nan 8.190 nan 0.000 0.443 134 c N 7.296 126.247 118.600 0.585 0.000 2.298 134 c HA 0.776 5.367 4.570 0.034 0.000 0.323 134 c C -0.466 173.783 174.090 0.264 0.000 1.284 134 c CA -0.608 55.906 56.329 0.308 0.000 1.577 134 c CB 0.193 42.666 42.510 -0.063 0.000 2.249 134 c HN 0.844 nan 8.230 nan 0.000 0.497 135 L N 6.889 128.281 121.223 0.282 0.000 2.313 135 L HA 0.734 5.094 4.340 0.034 0.000 0.283 135 L C -1.149 175.865 176.870 0.242 0.000 1.013 135 L CA -0.132 54.885 54.840 0.294 0.000 0.816 135 L CB 1.320 43.618 42.059 0.397 0.000 1.236 135 L HN 0.599 nan 8.230 nan 0.000 0.419 136 L N 5.224 126.557 121.223 0.182 0.000 2.277 136 L HA 0.486 4.847 4.340 0.034 0.000 0.284 136 L C -0.336 176.724 176.870 0.316 0.000 1.028 136 L CA -0.020 54.883 54.840 0.105 0.000 0.835 136 L CB 0.950 42.894 42.059 -0.191 0.000 1.215 136 L HN 0.626 nan 8.230 nan 0.000 0.425 137 N N 2.126 121.022 118.700 0.327 0.000 2.421 137 N HA 0.316 5.077 4.740 0.034 0.000 0.285 137 N C -0.504 175.194 175.510 0.312 0.000 1.027 137 N CA -0.365 52.878 53.050 0.322 0.000 0.918 137 N CB 0.622 39.292 38.487 0.305 0.000 1.152 137 N HN 0.438 nan 8.380 nan 0.000 0.485 138 N N 1.396 120.237 118.700 0.235 0.000 2.629 138 N HA -0.230 4.531 4.740 0.034 0.000 0.278 138 N C -1.524 174.103 175.510 0.196 0.000 1.102 138 N CA 1.043 54.176 53.050 0.138 0.000 0.759 138 N CB -1.274 37.269 38.487 0.094 0.000 0.911 138 N HN 0.452 nan 8.380 nan 0.000 0.553 139 F N -1.173 118.825 119.950 0.080 0.000 2.598 139 F HA 0.860 5.407 4.527 0.034 0.000 0.327 139 F C -0.501 175.449 175.800 0.250 0.000 1.057 139 F CA -1.520 56.505 58.000 0.042 0.000 0.957 139 F CB 1.448 40.301 39.000 -0.245 0.000 1.278 139 F HN 0.071 nan 8.300 nan 0.000 0.484 140 Y N 2.175 122.663 120.300 0.313 0.000 2.474 140 Y HA 0.480 5.050 4.550 0.032 0.000 0.326 140 Y C -2.969 173.211 175.900 0.466 0.000 1.160 140 Y CA -2.147 56.157 58.100 0.339 0.000 1.056 140 Y CB 2.294 40.861 38.460 0.178 0.000 1.330 140 Y HN 0.561 nan 8.280 nan 0.000 0.447 141 P HA 0.128 nan 4.420 nan 0.000 0.286 141 P C 0.295 177.485 177.300 -0.184 0.000 1.293 141 P CA -0.039 62.519 63.100 -0.903 0.000 0.770 141 P CB 1.096 32.420 31.700 -0.627 0.000 1.206 142 R N 0.206 120.452 120.500 -0.423 0.000 2.073 142 R HA -0.087 4.274 4.340 0.034 0.000 0.234 142 R C 0.801 177.119 176.300 0.031 0.000 1.134 142 R CA 1.066 56.896 56.100 -0.450 0.000 0.952 142 R CB -1.059 28.800 30.300 -0.735 0.000 0.850 142 R HN 0.615 nan 8.270 nan 0.000 0.433 143 E N 0.353 120.540 120.200 -0.022 0.000 2.585 143 E HA 0.102 4.472 4.350 0.034 0.000 0.252 143 E C -1.360 175.319 176.600 0.132 0.000 0.981 143 E CA 0.146 56.559 56.400 0.021 0.000 0.943 143 E CB 0.285 29.953 29.700 -0.052 0.000 0.923 143 E HN 0.314 nan 8.360 nan 0.000 0.486 144 A N 5.167 128.042 122.820 0.092 0.000 2.488 144 A HA 0.357 4.698 4.320 0.034 0.000 0.295 144 A C -1.178 176.387 177.584 -0.031 0.000 1.045 144 A CA -0.810 51.242 52.037 0.025 0.000 0.703 144 A CB 1.516 20.423 19.000 -0.155 0.000 1.271 144 A HN 0.574 nan 8.150 nan 0.000 0.400 145 K N 2.173 122.541 120.400 -0.054 0.000 2.293 145 K HA 0.609 4.950 4.320 0.034 0.000 0.267 145 K C -1.411 175.133 176.600 -0.095 0.000 1.010 145 K CA -0.344 55.910 56.287 -0.055 0.000 0.875 145 K CB 1.219 33.692 32.500 -0.044 0.000 1.106 145 K HN 0.460 nan 8.250 nan 0.000 0.450 146 V N 5.237 125.095 119.914 -0.094 0.000 2.334 146 V HA 0.267 4.407 4.120 0.034 0.000 0.281 146 V C -0.512 175.493 176.094 -0.149 0.000 1.016 146 V CA -0.758 61.444 62.300 -0.163 0.000 0.832 146 V CB 1.276 32.999 31.823 -0.166 0.000 0.999 146 V HN 0.783 nan 8.190 nan 0.000 0.439 147 Q N 3.097 122.784 119.800 -0.188 0.000 2.312 147 Q HA 0.438 4.798 4.340 0.034 0.000 0.263 147 Q C -1.389 174.507 176.000 -0.174 0.000 0.995 147 Q CA -0.528 55.212 55.803 -0.104 0.000 0.853 147 Q CB 2.720 31.429 28.738 -0.049 0.000 1.300 147 Q HN 0.714 nan 8.270 nan 0.000 0.448 148 W N 2.114 123.417 121.300 0.005 0.000 2.365 148 W HA 0.355 5.033 4.660 0.029 0.000 0.316 148 W C -0.051 176.449 176.519 -0.031 0.000 1.164 148 W CA -0.331 57.020 57.345 0.010 0.000 1.204 148 W CB 1.094 30.578 29.460 0.040 0.000 1.213 148 W HN 0.218 nan 8.180 nan 0.000 0.539 149 K N 2.790 123.332 120.400 0.236 0.000 2.545 149 K HA 0.466 4.807 4.320 0.034 0.000 0.252 149 K C -1.394 175.182 176.600 -0.040 0.000 0.948 149 K CA -0.844 55.474 56.287 0.051 0.000 0.827 149 K CB 2.079 34.570 32.500 -0.015 0.000 1.128 149 K HN 0.129 nan 8.250 nan 0.000 0.429 150 V N 3.381 123.187 119.914 -0.180 0.000 2.313 150 V HA 0.114 4.254 4.120 0.034 0.000 0.278 150 V C -0.246 175.601 176.094 -0.412 0.000 1.017 150 V CA -0.634 61.391 62.300 -0.459 0.000 0.823 150 V CB 0.976 32.460 31.823 -0.565 0.000 1.010 150 V HN 0.854 nan 8.190 nan 0.000 0.443 151 D N 4.147 124.341 120.400 -0.343 0.000 2.689 151 D HA -0.227 4.434 4.640 0.034 0.000 0.237 151 D C 0.978 177.185 176.300 -0.156 0.000 1.148 151 D CA 1.392 55.266 54.000 -0.211 0.000 0.656 151 D CB -1.000 39.697 40.800 -0.172 0.000 1.050 151 D HN 1.027 nan 8.370 nan 0.000 0.426 152 N N -2.316 116.304 118.700 -0.134 0.000 2.900 152 N HA -0.276 4.485 4.740 0.034 0.000 0.240 152 N C -0.308 175.148 175.510 -0.090 0.000 0.953 152 N CA 1.514 54.508 53.050 -0.092 0.000 0.950 152 N CB -0.632 37.813 38.487 -0.070 0.000 1.102 152 N HN 0.572 nan 8.380 nan 0.000 0.593 153 A N 0.322 123.066 122.820 -0.127 0.000 2.260 153 A HA 0.587 4.928 4.320 0.034 0.000 0.308 153 A C 0.000 177.539 177.584 -0.076 0.000 1.254 153 A CA -0.437 51.533 52.037 -0.111 0.000 0.874 153 A CB 0.626 19.527 19.000 -0.164 0.000 1.153 153 A HN 0.290 nan 8.150 nan 0.000 0.527 154 L N 2.643 123.844 121.223 -0.038 0.000 2.462 154 L HA 0.126 4.486 4.340 0.034 0.000 0.272 154 L C 0.393 177.272 176.870 0.014 0.000 1.166 154 L CA 0.602 55.442 54.840 0.000 0.000 0.880 154 L CB 0.552 42.612 42.059 0.001 0.000 1.142 154 L HN 0.653 nan 8.230 nan 0.000 0.473 155 Q N 2.387 122.225 119.800 0.064 0.000 2.260 155 Q HA 0.539 4.900 4.340 0.034 0.000 0.238 155 Q C -0.529 175.517 176.000 0.077 0.000 0.948 155 Q CA -0.261 55.583 55.803 0.070 0.000 0.895 155 Q CB 1.810 30.619 28.738 0.118 0.000 1.218 155 Q HN 0.586 nan 8.270 nan 0.000 0.470 156 S N -1.236 114.497 115.700 0.054 0.000 2.543 156 S HA 0.520 5.011 4.470 0.034 0.000 0.273 156 S C 0.252 174.876 174.600 0.040 0.000 1.152 156 S CA 0.451 58.683 58.200 0.052 0.000 0.910 156 S CB 0.886 64.108 63.200 0.037 0.000 1.105 156 S HN 0.894 nan 8.310 nan 0.000 0.465 157 G N 3.857 112.684 108.800 0.044 0.000 2.184 157 G HA2 -0.279 3.702 3.960 0.034 0.000 0.264 157 G HA3 -0.279 3.702 3.960 0.034 0.000 0.264 157 G C 0.198 175.113 174.900 0.024 0.000 0.975 157 G CA 0.743 45.863 45.100 0.033 0.000 0.642 157 G HN 1.287 nan 8.290 nan 0.000 0.536 158 N N 0.091 118.802 118.700 0.017 0.000 2.282 158 N HA 0.354 5.115 4.740 0.034 0.000 0.240 158 N C 0.280 175.766 175.510 -0.040 0.000 1.182 158 N CA 0.611 53.654 53.050 -0.012 0.000 0.874 158 N CB 0.314 38.788 38.487 -0.023 0.000 1.126 158 N HN 0.897 nan 8.380 nan 0.000 0.516 159 S N -0.928 114.779 115.700 0.011 0.000 2.599 159 S HA 0.633 5.124 4.470 0.034 0.000 0.287 159 S C -0.892 173.759 174.600 0.085 0.000 1.105 159 S CA -0.737 57.488 58.200 0.041 0.000 0.899 159 S CB 2.481 65.776 63.200 0.158 0.000 1.100 159 S HN 0.114 nan 8.310 nan 0.000 0.482 160 Q N 0.541 120.403 119.800 0.104 0.000 2.345 160 Q HA 0.428 4.788 4.340 0.034 0.000 0.275 160 Q C -1.343 174.733 176.000 0.127 0.000 1.063 160 Q CA -0.638 55.224 55.803 0.097 0.000 0.819 160 Q CB 2.689 31.465 28.738 0.062 0.000 1.356 160 Q HN 0.890 nan 8.270 nan 0.000 0.418 161 E N 0.205 120.474 120.200 0.115 0.000 2.281 161 E HA 0.762 5.133 4.350 0.034 0.000 0.262 161 E C -1.065 175.595 176.600 0.100 0.000 0.933 161 E CA -0.918 55.556 56.400 0.122 0.000 0.809 161 E CB 2.300 32.075 29.700 0.125 0.000 1.242 161 E HN 0.268 nan 8.360 nan 0.000 0.418 162 S N 0.678 116.442 115.700 0.108 0.000 2.546 162 S HA 0.486 4.977 4.470 0.034 0.000 0.272 162 S C -1.434 173.234 174.600 0.113 0.000 1.140 162 S CA -0.632 57.624 58.200 0.094 0.000 0.920 162 S CB 1.486 64.734 63.200 0.080 0.000 1.083 162 S HN 0.416 nan 8.310 nan 0.000 0.476 163 V N 3.423 123.400 119.914 0.105 0.000 2.735 163 V HA 0.637 4.777 4.120 0.034 0.000 0.310 163 V C 0.653 176.816 176.094 0.115 0.000 1.061 163 V CA -0.814 61.562 62.300 0.126 0.000 0.913 163 V CB 1.843 33.732 31.823 0.110 0.000 1.005 163 V HN 1.005 nan 8.190 nan 0.000 0.428 164 T N 0.537 115.166 114.554 0.125 0.000 2.788 164 T HA 0.520 4.890 4.350 0.034 0.000 0.280 164 T C -0.066 174.716 174.700 0.136 0.000 0.984 164 T CA -0.599 61.558 62.100 0.095 0.000 0.972 164 T CB 1.045 69.947 68.868 0.056 0.000 1.039 164 T HN 0.680 nan 8.240 nan 0.000 0.530 165 E N 0.274 120.520 120.200 0.077 0.000 2.345 165 E HA 0.156 4.527 4.350 0.034 0.000 0.259 165 E C 0.082 176.638 176.600 -0.073 0.000 1.117 165 E CA -0.607 55.837 56.400 0.074 0.000 0.913 165 E CB 0.565 30.287 29.700 0.038 0.000 1.057 165 E HN 0.558 nan 8.360 nan 0.000 0.432 166 Q N 1.632 121.298 119.800 -0.225 0.000 2.283 166 Q HA -0.106 4.254 4.340 0.034 0.000 0.301 166 Q C -0.606 175.212 176.000 -0.304 0.000 1.063 166 Q CA 0.275 55.749 55.803 -0.548 0.000 0.952 166 Q CB 0.370 28.810 28.738 -0.497 0.000 1.166 166 Q HN 0.363 nan 8.270 nan 0.000 0.381 167 D N 0.603 120.824 120.400 -0.298 0.000 2.443 167 D HA -0.056 4.605 4.640 0.034 0.000 0.239 167 D C 0.880 177.082 176.300 -0.163 0.000 1.136 167 D CA 0.491 54.385 54.000 -0.178 0.000 0.879 167 D CB 0.912 41.624 40.800 -0.147 0.000 1.195 167 D HN 0.487 nan 8.370 nan 0.000 0.443 168 S N 2.966 118.598 115.700 -0.113 0.000 2.423 168 S HA -0.132 4.359 4.470 0.034 0.000 0.231 168 S C 1.422 175.965 174.600 -0.095 0.000 1.014 168 S CA 0.750 58.891 58.200 -0.098 0.000 0.965 168 S CB -0.060 63.102 63.200 -0.063 0.000 0.785 168 S HN 0.515 nan 8.310 nan 0.000 0.495 169 K N 1.339 121.687 120.400 -0.087 0.000 2.063 169 K HA 0.034 4.375 4.320 0.034 0.000 0.204 169 K C 1.458 178.004 176.600 -0.091 0.000 1.039 169 K CA 1.257 57.499 56.287 -0.075 0.000 0.957 169 K CB -0.144 32.324 32.500 -0.054 0.000 0.764 169 K HN 0.539 nan 8.250 nan 0.000 0.447 170 D N -0.768 119.572 120.400 -0.100 0.000 2.369 170 D HA 0.051 4.711 4.640 0.034 0.000 0.211 170 D C -0.156 176.048 176.300 -0.159 0.000 1.077 170 D CA 0.039 53.975 54.000 -0.107 0.000 0.842 170 D CB 0.491 41.249 40.800 -0.070 0.000 0.947 170 D HN -0.074 nan 8.370 nan 0.000 0.509 171 S N -0.819 114.758 115.700 -0.206 0.000 3.445 171 S HA -0.195 4.296 4.470 0.034 0.000 0.319 171 S C 0.654 175.065 174.600 -0.316 0.000 1.209 171 S CA 1.084 59.110 58.200 -0.290 0.000 0.934 171 S CB -2.601 60.411 63.200 -0.313 0.000 0.999 171 S HN 0.850 nan 8.310 nan 0.000 0.582 172 T N -1.608 112.788 114.554 -0.262 0.000 2.880 172 T HA 0.751 5.121 4.350 0.034 0.000 0.279 172 T C -0.248 174.162 174.700 -0.484 0.000 0.990 172 T CA -0.559 61.416 62.100 -0.209 0.000 0.938 172 T CB 0.869 69.695 68.868 -0.069 0.000 1.206 172 T HN 0.180 nan 8.240 nan 0.000 0.573 173 Y N -1.146 118.938 120.300 -0.361 0.000 2.570 173 Y HA 0.652 5.216 4.550 0.024 0.000 0.345 173 Y C 0.235 175.820 175.900 -0.525 0.000 1.014 173 Y CA -0.918 56.877 58.100 -0.508 0.000 1.063 173 Y CB 2.722 40.710 38.460 -0.788 0.000 1.272 173 Y HN 0.728 nan 8.280 nan 0.000 0.477 174 S N 2.014 117.704 115.700 -0.016 0.000 2.536 174 S HA 0.733 5.224 4.470 0.034 0.000 0.287 174 S C -1.696 173.081 174.600 0.295 0.000 1.101 174 S CA -0.709 57.609 58.200 0.198 0.000 0.950 174 S CB 1.624 64.906 63.200 0.137 0.000 1.056 174 S HN 0.571 nan 8.310 nan 0.000 0.481 175 L N 2.483 123.959 121.223 0.422 0.000 2.409 175 L HA 0.846 5.207 4.340 0.034 0.000 0.262 175 L C -1.075 175.928 176.870 0.221 0.000 0.992 175 L CA -0.285 54.740 54.840 0.309 0.000 0.817 175 L CB 2.072 44.353 42.059 0.370 0.000 1.350 175 L HN 0.767 nan 8.230 nan 0.000 0.411 176 S N 1.564 117.373 115.700 0.181 0.000 2.557 176 S HA 0.666 5.157 4.470 0.034 0.000 0.291 176 S C -0.943 173.771 174.600 0.190 0.000 1.116 176 S CA -0.595 57.714 58.200 0.182 0.000 0.992 176 S CB 1.779 65.070 63.200 0.151 0.000 1.028 176 S HN 0.639 nan 8.310 nan 0.000 0.484 177 S N 1.912 117.761 115.700 0.248 0.000 2.478 177 S HA 0.679 5.170 4.470 0.034 0.000 0.312 177 S C -0.864 174.008 174.600 0.454 0.000 1.094 177 S CA -0.371 58.032 58.200 0.338 0.000 1.081 177 S CB 1.091 64.508 63.200 0.362 0.000 1.007 177 S HN 0.795 nan 8.310 nan 0.000 0.475 178 T N 5.375 120.111 114.554 0.302 0.000 2.791 178 T HA 0.386 4.756 4.350 0.034 0.000 0.288 178 T C -0.692 173.994 174.700 -0.025 0.000 0.999 178 T CA -0.347 61.848 62.100 0.158 0.000 0.952 178 T CB 0.763 69.674 68.868 0.072 0.000 0.938 178 T HN 0.564 nan 8.240 nan 0.000 0.444 179 L N 4.637 125.660 121.223 -0.333 0.000 2.265 179 L HA 0.509 4.870 4.340 0.034 0.000 0.288 179 L C -0.140 176.538 176.870 -0.320 0.000 1.058 179 L CA 0.344 54.823 54.840 -0.601 0.000 0.809 179 L CB 0.690 41.927 42.059 -1.370 0.000 1.179 179 L HN 0.526 nan 8.230 nan 0.000 0.429 180 T N 6.716 121.155 114.554 -0.191 0.000 2.770 180 T HA 0.652 5.023 4.350 0.034 0.000 0.283 180 T C -0.356 174.294 174.700 -0.084 0.000 0.988 180 T CA -0.319 61.705 62.100 -0.126 0.000 0.957 180 T CB 0.741 69.562 68.868 -0.077 0.000 0.930 180 T HN 0.439 nan 8.240 nan 0.000 0.443 181 L N 1.908 123.087 121.223 -0.073 0.000 2.327 181 L HA 0.634 4.994 4.340 0.034 0.000 0.258 181 L C 0.553 177.423 176.870 -0.000 0.000 1.024 181 L CA -1.223 53.616 54.840 -0.002 0.000 0.825 181 L CB 2.253 44.361 42.059 0.082 0.000 1.386 181 L HN 0.671 nan 8.230 nan 0.000 0.417 182 S N -0.586 115.137 115.700 0.038 0.000 2.603 182 S HA 0.164 4.654 4.470 0.034 0.000 0.268 182 S C 0.763 175.409 174.600 0.076 0.000 1.317 182 S CA -0.517 57.704 58.200 0.036 0.000 1.012 182 S CB 1.442 64.665 63.200 0.038 0.000 0.926 182 S HN 0.752 nan 8.310 nan 0.000 0.539 183 K N 1.054 121.494 120.400 0.066 0.000 2.063 183 K HA -0.154 4.186 4.320 0.034 0.000 0.208 183 K C 2.209 178.889 176.600 0.133 0.000 1.048 183 K CA 1.337 57.696 56.287 0.120 0.000 0.928 183 K CB -0.892 31.655 32.500 0.078 0.000 0.713 183 K HN 0.776 nan 8.250 nan 0.000 0.442 184 A N 1.925 124.792 122.820 0.078 0.000 1.859 184 A HA -0.243 4.098 4.320 0.034 0.000 0.217 184 A C 1.824 179.442 177.584 0.058 0.000 1.198 184 A CA 2.178 54.246 52.037 0.051 0.000 0.629 184 A CB -0.799 18.221 19.000 0.032 0.000 0.830 184 A HN 0.433 nan 8.150 nan 0.000 0.446 185 D N -1.911 118.542 120.400 0.089 0.000 2.144 185 D HA -0.156 4.505 4.640 0.034 0.000 0.199 185 D C 1.723 178.145 176.300 0.202 0.000 0.984 185 D CA 1.618 55.687 54.000 0.116 0.000 0.834 185 D CB -0.386 40.495 40.800 0.136 0.000 0.955 185 D HN 0.576 nan 8.370 nan 0.000 0.465 186 Y N 2.102 122.462 120.300 0.100 0.000 2.165 186 Y HA -0.167 4.404 4.550 0.036 0.000 0.286 186 Y C 1.833 177.825 175.900 0.154 0.000 1.155 186 Y CA 1.448 59.638 58.100 0.151 0.000 1.164 186 Y CB -0.181 38.293 38.460 0.024 0.000 0.978 186 Y HN -0.025 nan 8.280 nan 0.000 0.513 187 E N -0.265 119.913 120.200 -0.038 0.000 2.478 187 E HA -0.111 4.260 4.350 0.034 0.000 0.198 187 E C 1.577 178.078 176.600 -0.165 0.000 1.046 187 E CA 0.366 56.677 56.400 -0.149 0.000 0.870 187 E CB -0.027 29.640 29.700 -0.055 0.000 0.818 187 E HN 0.506 nan 8.360 nan 0.000 0.527 188 K N 0.233 120.496 120.400 -0.228 0.000 2.459 188 K HA 0.028 4.369 4.320 0.034 0.000 0.193 188 K C 0.212 176.376 176.600 -0.726 0.000 1.030 188 K CA 0.530 56.537 56.287 -0.467 0.000 1.026 188 K CB 0.255 32.396 32.500 -0.599 0.000 0.809 188 K HN 0.150 nan 8.250 nan 0.000 0.504 189 H N -1.196 117.851 119.070 -0.038 0.000 2.980 189 H HA 0.180 4.757 4.556 0.034 0.000 0.367 189 H C 0.113 175.412 175.328 -0.048 0.000 1.206 189 H CA -0.656 55.341 56.048 -0.084 0.000 1.126 189 H CB 2.067 31.716 29.762 -0.189 0.000 1.838 189 H HN -0.214 nan 8.280 nan 0.000 0.552 190 K N 0.801 121.227 120.400 0.043 0.000 2.286 190 K HA 0.180 4.521 4.320 0.034 0.000 0.203 190 K C -0.078 176.542 176.600 0.034 0.000 1.078 190 K CA 0.372 56.687 56.287 0.047 0.000 0.957 190 K CB 0.740 33.249 32.500 0.016 0.000 1.018 190 K HN 0.212 nan 8.250 nan 0.000 0.484 191 V N 2.881 122.725 119.914 -0.117 0.000 2.432 191 V HA 0.165 4.306 4.120 0.034 0.000 0.271 191 V C -0.964 174.890 176.094 -0.400 0.000 1.046 191 V CA -0.334 61.858 62.300 -0.180 0.000 0.945 191 V CB 0.256 31.996 31.823 -0.138 0.000 0.992 191 V HN 0.110 nan 8.190 nan 0.000 0.471 192 Y N 3.055 123.105 120.300 -0.416 0.000 2.328 192 Y HA 0.746 5.316 4.550 0.033 0.000 0.336 192 Y C 0.286 176.079 175.900 -0.179 0.000 0.960 192 Y CA -0.375 57.521 58.100 -0.340 0.000 1.134 192 Y CB 2.071 40.153 38.460 -0.630 0.000 1.166 192 Y HN 0.760 nan 8.280 nan 0.000 0.464 193 A N 1.800 124.716 122.820 0.161 0.000 2.549 193 A HA 0.754 5.094 4.320 0.034 0.000 0.297 193 A C -1.255 176.330 177.584 0.002 0.000 1.061 193 A CA -0.794 51.304 52.037 0.102 0.000 0.690 193 A CB 0.590 19.581 19.000 -0.014 0.000 1.287 193 A HN 0.948 nan 8.150 nan 0.000 0.402 194 c N 0.737 119.173 118.600 -0.274 0.000 2.340 194 c HA 0.814 5.405 4.570 0.034 0.000 0.323 194 c C -0.305 173.572 174.090 -0.356 0.000 1.260 194 c CA -0.611 55.334 56.329 -0.639 0.000 1.464 194 c CB 0.352 42.133 42.510 -1.216 0.000 2.156 194 c HN 0.967 nan 8.230 nan 0.000 0.476 195 E N 2.901 122.926 120.200 -0.291 0.000 2.109 195 E HA 0.557 4.928 4.350 0.034 0.000 0.278 195 E C -1.081 175.399 176.600 -0.200 0.000 0.954 195 E CA -0.371 55.913 56.400 -0.194 0.000 0.779 195 E CB 1.389 31.010 29.700 -0.132 0.000 1.093 195 E HN 0.730 nan 8.360 nan 0.000 0.401 196 V N 4.370 124.175 119.914 -0.182 0.000 2.394 196 V HA 0.274 4.414 4.120 0.034 0.000 0.282 196 V C 0.004 176.026 176.094 -0.119 0.000 1.031 196 V CA -0.549 61.646 62.300 -0.175 0.000 0.881 196 V CB 1.671 33.366 31.823 -0.213 0.000 0.982 196 V HN 0.710 nan 8.190 nan 0.000 0.451 197 T N 5.164 119.662 114.554 -0.094 0.000 2.770 197 T HA 0.509 4.880 4.350 0.034 0.000 0.283 197 T C -0.743 173.956 174.700 -0.002 0.000 0.988 197 T CA -0.227 61.843 62.100 -0.051 0.000 0.957 197 T CB 0.246 69.083 68.868 -0.053 0.000 0.930 197 T HN 0.778 nan 8.240 nan 0.000 0.443 198 H N 1.961 120.968 119.070 -0.106 0.000 3.046 198 H HA 0.203 4.778 4.556 0.032 0.000 0.363 198 H C 0.558 175.860 175.328 -0.044 0.000 1.203 198 H CA -0.465 55.529 56.048 -0.091 0.000 1.169 198 H CB 1.980 31.657 29.762 -0.142 0.000 1.851 198 H HN 0.649 nan 8.280 nan 0.000 0.546 199 Q N 2.404 121.890 119.800 -0.524 0.000 2.197 199 Q HA -0.100 4.260 4.340 0.034 0.000 0.207 199 Q C 1.324 177.288 176.000 -0.059 0.000 0.984 199 Q CA 1.986 57.623 55.803 -0.275 0.000 0.869 199 Q CB -0.232 28.309 28.738 -0.328 0.000 0.906 199 Q HN 0.825 nan 8.270 nan 0.000 0.426 200 G N -0.031 108.856 108.800 0.146 0.000 2.848 200 G HA2 0.139 4.120 3.960 0.034 0.000 0.208 200 G HA3 0.139 4.120 3.960 0.034 0.000 0.208 200 G C 0.053 175.039 174.900 0.144 0.000 1.152 200 G CA -0.019 45.223 45.100 0.237 0.000 0.789 200 G HN 0.172 nan 8.290 nan 0.000 0.531 201 L N -0.368 120.916 121.223 0.101 0.000 2.386 201 L HA 0.334 4.695 4.340 0.034 0.000 0.271 201 L C 1.294 178.172 176.870 0.014 0.000 0.993 201 L CA -0.765 54.100 54.840 0.043 0.000 0.819 201 L CB 2.085 44.158 42.059 0.023 0.000 1.294 201 L HN -0.063 nan 8.230 nan 0.000 0.414 202 S N 0.874 116.576 115.700 0.004 0.000 2.380 202 S HA -0.155 4.335 4.470 0.034 0.000 0.229 202 S C 0.690 175.282 174.600 -0.012 0.000 1.050 202 S CA 1.882 60.079 58.200 -0.004 0.000 1.100 202 S CB -0.207 62.989 63.200 -0.007 0.000 0.984 202 S HN 0.846 nan 8.310 nan 0.000 0.434 203 S N -0.101 115.588 115.700 -0.018 0.000 2.588 203 S HA 0.615 5.106 4.470 0.034 0.000 0.275 203 S C -3.414 171.166 174.600 -0.033 0.000 1.130 203 S CA -1.879 56.306 58.200 -0.025 0.000 0.855 203 S CB 1.061 64.246 63.200 -0.025 0.000 1.116 203 S HN -0.084 nan 8.310 nan 0.000 0.472 204 P HA 0.092 nan 4.420 nan 0.000 0.261 204 P C -0.955 176.306 177.300 -0.065 0.000 1.165 204 P CA -0.012 63.055 63.100 -0.055 0.000 0.759 204 P CB 0.214 31.879 31.700 -0.058 0.000 0.772 205 V N 4.500 124.364 119.914 -0.082 0.000 2.465 205 V HA 0.269 4.409 4.120 0.034 0.000 0.279 205 V C 0.500 176.528 176.094 -0.111 0.000 1.045 205 V CA 0.242 62.486 62.300 -0.095 0.000 0.938 205 V CB 1.568 33.324 31.823 -0.111 0.000 0.986 205 V HN 0.512 nan 8.190 nan 0.000 0.467 206 T N 5.815 120.309 114.554 -0.100 0.000 2.809 206 T HA 0.427 4.797 4.350 0.034 0.000 0.284 206 T C -0.457 174.189 174.700 -0.090 0.000 0.992 206 T CA -0.728 61.312 62.100 -0.101 0.000 0.957 206 T CB 0.913 69.734 68.868 -0.078 0.000 0.942 206 T HN 0.394 nan 8.240 nan 0.000 0.439 207 K N 2.647 122.988 120.400 -0.097 0.000 2.244 207 K HA 0.750 5.091 4.320 0.034 0.000 0.260 207 K C -0.308 176.302 176.600 0.017 0.000 0.951 207 K CA -0.571 55.685 56.287 -0.052 0.000 0.826 207 K CB 1.928 34.382 32.500 -0.077 0.000 1.108 207 K HN 0.822 nan 8.250 nan 0.000 0.433 208 S N 1.233 116.977 115.700 0.073 0.000 2.625 208 S HA 0.830 5.320 4.470 0.034 0.000 0.271 208 S C -1.002 173.732 174.600 0.224 0.000 1.161 208 S CA -0.990 57.275 58.200 0.108 0.000 0.820 208 S CB 1.283 64.487 63.200 0.006 0.000 1.137 208 S HN 0.476 nan 8.310 nan 0.000 0.470 209 F N -1.183 118.855 119.950 0.147 0.000 2.628 209 F HA 0.628 5.175 4.527 0.033 0.000 0.309 209 F C -1.309 174.596 175.800 0.175 0.000 1.108 209 F CA -1.087 56.994 58.000 0.135 0.000 0.971 209 F CB 0.699 39.779 39.000 0.132 0.000 1.279 209 F HN 0.634 nan 8.300 nan 0.000 0.441 210 N N 2.534 121.366 118.700 0.220 0.000 2.458 210 N HA 0.240 5.001 4.740 0.034 0.000 0.270 210 N C -0.539 175.144 175.510 0.288 0.000 1.102 210 N CA -0.849 52.288 53.050 0.145 0.000 0.967 210 N CB 0.936 39.490 38.487 0.111 0.000 1.078 210 N HN 0.626 nan 8.380 nan 0.000 0.471 211 R N 2.166 122.804 120.500 0.230 0.000 2.583 211 R HA -0.068 4.293 4.340 0.034 0.000 0.274 211 R C 1.208 177.624 176.300 0.192 0.000 0.998 211 R CA 1.296 57.554 56.100 0.263 0.000 1.081 211 R CB -0.095 30.225 30.300 0.034 0.000 0.940 211 R HN 0.853 nan 8.270 nan 0.000 0.413 212 G N 3.195 112.126 108.800 0.218 0.000 4.825 212 G HA2 -0.382 3.599 3.960 0.034 0.000 0.224 212 G HA3 -0.382 3.599 3.960 0.034 0.000 0.224 212 G C 0.042 175.015 174.900 0.122 0.000 1.356 212 G CA 0.636 45.818 45.100 0.137 0.000 0.966 212 G HN 0.665 nan 8.290 nan 0.000 0.690 213 E N 0.000 120.271 120.200 0.119 0.000 2.725 213 E HA 0.000 4.371 4.350 0.034 0.000 0.291 213 E CA 0.000 56.459 56.400 0.099 0.000 0.976 213 E CB 0.000 29.743 29.700 0.072 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440