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 1is7_1_D DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.303 176.300 0.004 0.000 0.893 48 R CA 0.000 56.101 56.100 0.001 0.000 0.921 48 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 49 P HA 0.214 nan 4.420 nan 0.000 0.276 49 P C -0.594 176.716 177.300 0.017 0.000 1.230 49 P CA -0.514 62.597 63.100 0.019 0.000 0.776 49 P CB 0.908 32.614 31.700 0.010 0.000 0.888 50 R N 1.657 122.176 120.500 0.031 0.000 2.756 50 R HA 0.246 4.586 4.340 -0.001 0.000 0.264 50 R C 0.162 176.476 176.300 0.024 0.000 1.026 50 R CA 0.421 56.537 56.100 0.025 0.000 1.121 50 R CB 0.270 30.601 30.300 0.050 0.000 0.999 50 R HN 0.787 nan 8.270 nan 0.000 0.449 51 S N 0.822 116.533 115.700 0.018 0.000 2.627 51 S HA 0.216 4.686 4.470 -0.001 0.000 0.283 51 S C 0.313 174.926 174.600 0.021 0.000 1.127 51 S CA -1.078 57.133 58.200 0.017 0.000 0.863 51 S CB 1.793 65.000 63.200 0.011 0.000 1.121 51 S HN 0.637 nan 8.310 nan 0.000 0.479 52 E N 1.104 121.317 120.200 0.021 0.000 2.233 52 E HA -0.232 4.117 4.350 -0.001 0.000 0.199 52 E C 1.511 178.125 176.600 0.023 0.000 1.004 52 E CA 1.609 58.023 56.400 0.024 0.000 0.819 52 E CB -0.163 29.550 29.700 0.022 0.000 0.738 52 E HN 0.863 nan 8.360 nan 0.000 0.478 53 E N 0.681 120.891 120.200 0.017 0.000 2.028 53 E HA -0.168 4.182 4.350 -0.001 0.000 0.190 53 E C 1.369 177.978 176.600 0.016 0.000 0.984 53 E CA 1.093 57.502 56.400 0.016 0.000 0.800 53 E CB 0.142 29.849 29.700 0.011 0.000 0.758 53 E HN 0.097 nan 8.360 nan 0.000 0.448 54 D N 0.793 121.201 120.400 0.012 0.000 2.133 54 D HA -0.196 4.443 4.640 -0.001 0.000 0.195 54 D C 1.640 177.949 176.300 0.014 0.000 0.997 54 D CA 0.900 54.905 54.000 0.008 0.000 0.840 54 D CB -0.522 40.280 40.800 0.004 0.000 0.947 54 D HN 0.200 nan 8.370 nan 0.000 0.452 55 N N 0.999 119.713 118.700 0.024 0.000 2.028 55 N HA -0.133 4.606 4.740 -0.001 0.000 0.194 55 N C 1.711 177.243 175.510 0.037 0.000 1.050 55 N CA 0.923 53.993 53.050 0.033 0.000 0.848 55 N CB -0.427 38.085 38.487 0.042 0.000 1.038 55 N HN 0.407 nan 8.380 nan 0.000 0.423 56 E N 0.769 120.993 120.200 0.039 0.000 2.130 56 E HA -0.119 4.230 4.350 -0.001 0.000 0.196 56 E C 1.726 178.352 176.600 0.044 0.000 0.998 56 E CA 0.646 57.074 56.400 0.047 0.000 0.806 56 E CB -0.189 29.534 29.700 0.039 0.000 0.738 56 E HN 0.340 nan 8.360 nan 0.000 0.459 57 L N 0.826 122.067 121.223 0.029 0.000 2.610 57 L HA -0.019 4.321 4.340 -0.001 0.000 0.232 57 L C 1.577 178.457 176.870 0.016 0.000 1.149 57 L CA 0.259 55.112 54.840 0.022 0.000 0.872 57 L CB -0.119 41.948 42.059 0.013 0.000 0.992 57 L HN 0.136 nan 8.230 nan 0.000 0.447 58 N N -1.089 117.621 118.700 0.017 0.000 2.297 58 N HA 0.025 4.765 4.740 -0.001 0.000 0.208 58 N C 1.616 177.125 175.510 -0.002 0.000 1.176 58 N CA 0.012 53.062 53.050 0.000 0.000 0.882 58 N CB 0.636 39.118 38.487 -0.008 0.000 1.134 58 N HN 0.093 nan 8.380 nan 0.000 0.489 59 L N 3.015 124.255 121.223 0.028 0.000 2.010 59 L HA -0.114 4.226 4.340 -0.001 0.000 0.219 59 L C -0.973 175.882 176.870 -0.025 0.000 1.077 59 L CA 2.433 57.294 54.840 0.035 0.000 0.773 59 L CB -1.397 40.733 42.059 0.118 0.000 0.892 59 L HN 0.010 nan 8.230 nan 0.000 0.436 60 P HA -0.131 nan 4.420 nan 0.000 0.216 60 P C 1.197 178.440 177.300 -0.095 0.000 1.150 60 P CA 1.568 64.667 63.100 -0.001 0.000 0.837 60 P CB -0.162 31.592 31.700 0.089 0.000 0.786 61 N N -1.009 117.648 118.700 -0.072 0.000 2.188 61 N HA -0.069 4.670 4.740 -0.001 0.000 0.184 61 N C 1.746 177.162 175.510 -0.157 0.000 1.018 61 N CA 1.021 54.014 53.050 -0.096 0.000 0.858 61 N CB -0.566 37.879 38.487 -0.070 0.000 0.989 61 N HN 0.199 nan 8.380 nan 0.000 0.426 62 L N 1.049 122.175 121.223 -0.160 0.000 1.988 62 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 62 L C 2.557 179.269 176.870 -0.264 0.000 1.071 62 L CA 1.146 55.860 54.840 -0.211 0.000 0.744 62 L CB -0.624 41.373 42.059 -0.105 0.000 0.893 62 L HN 0.076 nan 8.230 nan 0.000 0.433 63 A N -0.081 122.530 122.820 -0.349 0.000 1.986 63 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 63 A C 2.432 179.739 177.584 -0.461 0.000 1.171 63 A CA 1.975 53.642 52.037 -0.616 0.000 0.640 63 A CB -0.707 17.385 19.000 -1.514 0.000 0.811 63 A HN 0.477 nan 8.150 nan 0.000 0.451 64 A N -0.479 122.145 122.820 -0.326 0.000 1.897 64 A HA 0.284 4.603 4.320 -0.001 0.000 0.215 64 A C 2.481 179.966 177.584 -0.166 0.000 1.181 64 A CA 1.709 53.623 52.037 -0.205 0.000 0.620 64 A CB -0.895 18.023 19.000 -0.137 0.000 0.821 64 A HN 1.014 nan 8.150 nan 0.000 0.443 65 A N -1.328 121.362 122.820 -0.216 0.000 1.898 65 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 65 A C 2.093 179.554 177.584 -0.206 0.000 1.181 65 A CA 1.431 53.325 52.037 -0.238 0.000 0.620 65 A CB -0.820 17.967 19.000 -0.356 0.000 0.819 65 A HN 0.629 nan 8.150 nan 0.000 0.442 66 Y N -0.657 119.571 120.300 -0.119 0.000 2.314 66 Y HA -0.129 4.421 4.550 -0.001 0.000 0.293 66 Y C 3.119 178.964 175.900 -0.090 0.000 1.129 66 Y CA 0.973 59.014 58.100 -0.098 0.000 1.201 66 Y CB 0.041 38.429 38.460 -0.119 0.000 0.999 66 Y HN 0.406 nan 8.280 nan 0.000 0.541 67 S N -0.972 114.738 115.700 0.017 0.000 2.423 67 S HA -0.190 4.280 4.470 -0.001 0.000 0.231 67 S C 2.284 176.890 174.600 0.009 0.000 1.014 67 S CA 1.271 59.470 58.200 -0.002 0.000 0.965 67 S CB -0.432 62.737 63.200 -0.053 0.000 0.785 67 S HN 0.424 nan 8.310 nan 0.000 0.495 68 S N 0.870 116.564 115.700 -0.010 0.000 2.357 68 S HA 0.027 4.496 4.470 -0.001 0.000 0.221 68 S C 1.788 176.397 174.600 0.015 0.000 1.031 68 S CA 1.181 59.377 58.200 -0.008 0.000 0.982 68 S CB -0.551 62.628 63.200 -0.034 0.000 0.853 68 S HN 0.614 nan 8.310 nan 0.000 0.458 69 I N 1.224 121.814 120.570 0.034 0.000 2.208 69 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 69 I C 2.303 178.457 176.117 0.061 0.000 1.097 69 I CA 0.808 62.145 61.300 0.062 0.000 1.363 69 I CB -0.494 37.582 38.000 0.127 0.000 1.051 69 I HN 0.290 nan 8.210 nan 0.000 0.413 70 L N 0.752 122.014 121.223 0.066 0.000 2.021 70 L HA -0.257 4.083 4.340 -0.001 0.000 0.215 70 L C 2.698 179.589 176.870 0.036 0.000 1.074 70 L CA 1.960 56.829 54.840 0.048 0.000 0.760 70 L CB -0.736 41.350 42.059 0.044 0.000 0.889 70 L HN 0.146 nan 8.230 nan 0.000 0.433 71 R N -1.452 119.066 120.500 0.030 0.000 2.066 71 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 71 R C 2.127 178.440 176.300 0.022 0.000 1.131 71 R CA 1.491 57.605 56.100 0.024 0.000 0.955 71 R CB -0.572 29.739 30.300 0.019 0.000 0.851 71 R HN 0.322 nan 8.270 nan 0.000 0.432 72 S N 1.138 116.852 115.700 0.023 0.000 2.493 72 S HA -0.068 4.402 4.470 -0.001 0.000 0.243 72 S C 1.762 176.377 174.600 0.025 0.000 0.991 72 S CA 0.885 59.098 58.200 0.021 0.000 0.957 72 S CB -0.102 63.111 63.200 0.021 0.000 0.756 72 S HN 0.255 nan 8.310 nan 0.000 0.521 73 L N -0.526 120.715 121.223 0.029 0.000 2.408 73 L HA 0.292 4.632 4.340 -0.001 0.000 0.215 73 L C 1.865 178.750 176.870 0.024 0.000 1.081 73 L CA 0.649 55.506 54.840 0.029 0.000 0.840 73 L CB 0.006 42.086 42.059 0.035 0.000 1.002 73 L HN 0.508 nan 8.230 nan 0.000 0.468 74 G N -0.915 107.898 108.800 0.023 0.000 2.318 74 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.172 74 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.172 74 G C 0.106 175.018 174.900 0.020 0.000 1.002 74 G CA -0.570 44.542 45.100 0.020 0.000 0.697 74 G HN 0.094 nan 8.290 nan 0.000 0.483 75 E N 0.734 120.947 120.200 0.022 0.000 2.314 75 E HA 0.437 4.787 4.350 -0.001 0.000 0.262 75 E C -0.905 175.709 176.600 0.023 0.000 1.093 75 E CA -0.424 55.989 56.400 0.022 0.000 0.908 75 E CB 1.320 31.034 29.700 0.024 0.000 1.091 75 E HN 0.182 nan 8.360 nan 0.000 0.425 76 D N 1.711 122.125 120.400 0.023 0.000 2.443 76 D HA 0.219 4.859 4.640 -0.001 0.000 0.221 76 D C -2.043 174.275 176.300 0.031 0.000 1.097 76 D CA -2.339 51.676 54.000 0.025 0.000 0.865 76 D CB 1.129 41.942 40.800 0.022 0.000 1.034 76 D HN -0.082 nan 8.370 nan 0.000 0.511 77 P HA -0.128 nan 4.420 nan 0.000 0.227 77 P C 0.863 178.196 177.300 0.055 0.000 1.145 77 P CA 0.848 63.976 63.100 0.047 0.000 0.769 77 P CB 0.312 32.041 31.700 0.049 0.000 0.769 78 Q N -1.349 118.477 119.800 0.044 0.000 2.354 78 Q HA 0.075 4.414 4.340 -0.001 0.000 0.203 78 Q C 0.765 176.786 176.000 0.034 0.000 0.933 78 Q CA 0.374 56.202 55.803 0.042 0.000 0.901 78 Q CB -0.210 28.548 28.738 0.034 0.000 1.007 78 Q HN 0.389 nan 8.270 nan 0.000 0.495 79 R N 1.171 121.688 120.500 0.030 0.000 2.644 79 R HA -0.090 4.249 4.340 -0.001 0.000 0.265 79 R C 1.777 178.091 176.300 0.023 0.000 0.985 79 R CA 0.809 56.923 56.100 0.023 0.000 1.097 79 R CB 0.029 30.341 30.300 0.021 0.000 0.931 79 R HN 0.338 nan 8.270 nan 0.000 0.419 80 Q N 2.183 121.993 119.800 0.017 0.000 2.197 80 Q HA -0.138 4.202 4.340 -0.001 0.000 0.207 80 Q C 1.955 177.965 176.000 0.015 0.000 0.984 80 Q CA 2.108 57.919 55.803 0.014 0.000 0.869 80 Q CB -0.520 28.223 28.738 0.008 0.000 0.906 80 Q HN 0.915 nan 8.270 nan 0.000 0.426 81 G N -1.744 107.065 108.800 0.016 0.000 3.088 81 G HA2 0.337 4.296 3.960 -0.001 0.000 0.217 81 G HA3 0.337 4.296 3.960 -0.001 0.000 0.217 81 G C 1.061 175.974 174.900 0.021 0.000 1.159 81 G CA 0.474 45.583 45.100 0.015 0.000 0.760 81 G HN 0.391 nan 8.290 nan 0.000 0.550 82 L N 0.210 121.451 121.223 0.030 0.000 2.638 82 L HA 0.482 4.822 4.340 -0.001 0.000 0.232 82 L C 2.337 179.247 176.870 0.066 0.000 1.099 82 L CA 0.387 55.250 54.840 0.038 0.000 0.883 82 L CB -0.057 42.022 42.059 0.033 0.000 1.136 82 L HN 0.082 nan 8.230 nan 0.000 0.492 83 L N -0.354 120.910 121.223 0.069 0.000 1.956 83 L HA -0.289 4.050 4.340 -0.001 0.000 0.216 83 L C 1.809 178.781 176.870 0.170 0.000 1.073 83 L CA 1.681 56.583 54.840 0.103 0.000 0.762 83 L CB -0.423 41.676 42.059 0.066 0.000 0.889 83 L HN 0.182 nan 8.230 nan 0.000 0.433 84 K N -0.961 119.518 120.400 0.131 0.000 2.525 84 K HA -0.005 4.315 4.320 -0.001 0.000 0.192 84 K C 1.767 178.491 176.600 0.206 0.000 1.029 84 K CA 0.354 56.751 56.287 0.185 0.000 1.029 84 K CB 0.029 32.575 32.500 0.076 0.000 0.814 84 K HN 0.280 nan 8.250 nan 0.000 0.503 85 T N 1.494 116.129 114.554 0.134 0.000 2.708 85 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 85 T C -1.043 173.678 174.700 0.034 0.000 1.037 85 T CA 1.010 63.145 62.100 0.058 0.000 1.146 85 T CB -0.697 68.180 68.868 0.016 0.000 0.865 85 T HN 0.114 nan 8.240 nan 0.000 0.435 86 P HA -0.119 nan 4.420 nan 0.000 0.216 86 P C 1.194 178.399 177.300 -0.159 0.000 1.150 86 P CA 1.012 64.064 63.100 -0.080 0.000 0.843 86 P CB -0.085 31.481 31.700 -0.223 0.000 0.787 87 W N -0.497 120.820 121.300 0.028 0.000 2.443 87 W HA 0.038 4.697 4.660 -0.001 0.000 0.296 87 W C 2.348 178.856 176.519 -0.018 0.000 1.202 87 W CA 0.951 58.307 57.345 0.018 0.000 1.312 87 W CB -0.762 28.700 29.460 0.004 0.000 1.120 87 W HN -0.029 nan 8.180 nan 0.000 0.536 88 R N 0.219 120.808 120.500 0.148 0.000 2.096 88 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 88 R C 2.393 178.640 176.300 -0.088 0.000 1.127 88 R CA 1.557 57.669 56.100 0.020 0.000 0.968 88 R CB -0.705 29.595 30.300 -0.000 0.000 0.861 88 R HN 0.004 nan 8.270 nan 0.000 0.440 89 A N 1.270 123.989 122.820 -0.167 0.000 1.877 89 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 89 A C 2.383 179.833 177.584 -0.224 0.000 1.186 89 A CA 1.641 53.441 52.037 -0.394 0.000 0.620 89 A CB -0.690 17.784 19.000 -0.877 0.000 0.822 89 A HN 0.385 nan 8.150 nan 0.000 0.443 90 A N -0.805 122.021 122.820 0.009 0.000 1.883 90 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 90 A C 2.309 179.921 177.584 0.046 0.000 1.186 90 A CA 2.404 54.533 52.037 0.154 0.000 0.624 90 A CB -1.386 17.648 19.000 0.057 0.000 0.822 90 A HN 0.453 nan 8.150 nan 0.000 0.444 91 T N 0.405 114.965 114.554 0.011 0.000 2.746 91 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 91 T C 2.196 176.836 174.700 -0.099 0.000 1.039 91 T CA 1.579 63.673 62.100 -0.009 0.000 1.142 91 T CB -0.479 68.387 68.868 -0.002 0.000 0.866 91 T HN 0.608 nan 8.240 nan 0.000 0.444 92 A N 1.661 124.354 122.820 -0.212 0.000 1.858 92 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 92 A C 2.237 179.411 177.584 -0.684 0.000 1.190 92 A CA 1.891 53.626 52.037 -0.503 0.000 0.617 92 A CB -0.731 17.973 19.000 -0.495 0.000 0.827 92 A HN 0.409 nan 8.150 nan 0.000 0.443 93 M N -0.116 119.307 119.600 -0.296 0.000 2.446 93 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 93 M C 1.807 178.123 176.300 0.028 0.000 1.066 93 M CA 1.532 56.805 55.300 -0.045 0.000 1.087 93 M CB -0.563 32.157 32.600 0.200 0.000 1.406 93 M HN 0.532 nan 8.290 nan 0.000 0.459 94 Q N -2.005 117.795 119.800 0.001 0.000 2.297 94 Q HA -0.027 4.312 4.340 -0.001 0.000 0.203 94 Q C 1.802 177.845 176.000 0.071 0.000 0.931 94 Q CA 0.921 56.762 55.803 0.062 0.000 0.885 94 Q CB -0.161 28.616 28.738 0.064 0.000 0.991 94 Q HN 0.589 nan 8.270 nan 0.000 0.498 95 F N 0.460 120.332 119.950 -0.130 0.000 2.186 95 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 95 F C 1.494 177.345 175.800 0.084 0.000 1.090 95 F CA 1.258 59.211 58.000 -0.079 0.000 1.307 95 F CB -0.165 38.728 39.000 -0.179 0.000 1.019 95 F HN -0.023 nan 8.300 nan 0.000 0.489 96 F N -0.073 119.863 119.950 -0.023 0.000 2.365 96 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 96 F C 1.874 177.582 175.800 -0.153 0.000 1.090 96 F CA 0.910 58.841 58.000 -0.114 0.000 1.408 96 F CB -0.412 38.603 39.000 0.024 0.000 1.060 96 F HN 0.060 nan 8.300 nan 0.000 0.534 97 T N -2.738 111.874 114.554 0.095 0.000 3.182 97 T HA 0.083 4.433 4.350 -0.001 0.000 0.277 97 T C 1.121 175.813 174.700 -0.014 0.000 1.013 97 T CA -0.511 61.613 62.100 0.040 0.000 0.900 97 T CB -0.216 68.822 68.868 0.283 0.000 1.098 97 T HN 0.307 nan 8.240 nan 0.000 0.543 98 K N 1.213 121.559 120.400 -0.090 0.000 2.585 98 K HA 0.105 4.425 4.320 -0.001 0.000 0.194 98 K C 2.022 178.551 176.600 -0.118 0.000 1.037 98 K CA 0.977 57.218 56.287 -0.077 0.000 0.964 98 K CB -0.610 31.816 32.500 -0.123 0.000 0.787 98 K HN 0.316 nan 8.250 nan 0.000 0.488 99 G N 0.206 108.868 108.800 -0.228 0.000 2.511 99 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.217 99 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.217 99 G C 0.852 175.613 174.900 -0.233 0.000 1.133 99 G CA 0.096 45.029 45.100 -0.277 0.000 0.792 99 G HN 0.391 nan 8.290 nan 0.000 0.539 100 Y N 1.058 121.311 120.300 -0.078 0.000 2.352 100 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 100 Y C 2.750 178.614 175.900 -0.059 0.000 1.136 100 Y CA 1.147 59.211 58.100 -0.060 0.000 1.227 100 Y CB 0.188 38.630 38.460 -0.029 0.000 0.991 100 Y HN 0.354 nan 8.280 nan 0.000 0.545 101 Q N 0.828 120.680 119.800 0.087 0.000 2.297 101 Q HA 0.214 4.553 4.340 -0.001 0.000 0.265 101 Q C -0.734 175.261 176.000 -0.009 0.000 0.904 101 Q CA 0.200 56.026 55.803 0.038 0.000 0.969 101 Q CB -0.045 28.714 28.738 0.035 0.000 1.115 101 Q HN 0.445 nan 8.270 nan 0.000 0.433 102 E N 0.465 120.642 120.200 -0.039 0.000 2.454 102 E HA 0.464 4.813 4.350 -0.001 0.000 0.279 102 E C -1.231 175.309 176.600 -0.100 0.000 1.029 102 E CA -0.743 55.613 56.400 -0.074 0.000 0.831 102 E CB 2.166 31.802 29.700 -0.107 0.000 1.405 102 E HN 0.353 nan 8.360 nan 0.000 0.463 103 T N -2.193 112.301 114.554 -0.100 0.000 2.932 103 T HA 0.321 4.670 4.350 -0.001 0.000 0.318 103 T C 0.701 175.351 174.700 -0.083 0.000 1.265 103 T CA -0.788 61.255 62.100 -0.096 0.000 1.036 103 T CB 0.965 69.809 68.868 -0.040 0.000 1.209 103 T HN 0.635 nan 8.240 nan 0.000 0.484 104 I N 1.341 121.875 120.570 -0.061 0.000 2.399 104 I HA -0.234 3.935 4.170 -0.001 0.000 0.254 104 I C 2.029 178.138 176.117 -0.015 0.000 1.146 104 I CA 1.704 62.997 61.300 -0.013 0.000 1.412 104 I CB -0.190 37.849 38.000 0.064 0.000 1.076 104 I HN 0.784 nan 8.210 nan 0.000 0.432 105 S N 1.012 116.702 115.700 -0.016 0.000 2.359 105 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 105 S C 1.497 176.083 174.600 -0.023 0.000 1.035 105 S CA 1.677 59.867 58.200 -0.017 0.000 1.018 105 S CB -0.501 62.691 63.200 -0.013 0.000 0.876 105 S HN 0.574 nan 8.310 nan 0.000 0.448 106 D N 1.082 121.466 120.400 -0.027 0.000 2.190 106 D HA -0.090 4.550 4.640 -0.001 0.000 0.200 106 D C 1.963 178.248 176.300 -0.025 0.000 0.992 106 D CA 0.983 54.968 54.000 -0.026 0.000 0.854 106 D CB -0.319 40.464 40.800 -0.030 0.000 0.936 106 D HN 0.309 nan 8.370 nan 0.000 0.462 107 V N 0.731 120.630 119.914 -0.026 0.000 2.326 107 V HA -0.087 4.033 4.120 -0.001 0.000 0.237 107 V C 1.891 177.969 176.094 -0.028 0.000 1.044 107 V CA 0.200 62.488 62.300 -0.021 0.000 1.035 107 V CB -0.596 31.217 31.823 -0.017 0.000 0.675 107 V HN 0.067 nan 8.190 nan 0.000 0.470 108 L N 1.629 122.835 121.223 -0.028 0.000 4.797 108 L HA -0.426 3.914 4.340 -0.001 0.000 0.053 108 L C 2.398 179.234 176.870 -0.057 0.000 2.296 108 L CA 2.601 57.418 54.840 -0.038 0.000 1.953 108 L CB -1.026 41.014 42.059 -0.033 0.000 2.428 108 L HN 0.763 nan 8.230 nan 0.000 0.767 109 N N -0.376 118.285 118.700 -0.064 0.000 2.242 109 N HA -0.263 4.476 4.740 -0.001 0.000 0.191 109 N C 1.200 176.636 175.510 -0.124 0.000 1.005 109 N CA 2.136 55.131 53.050 -0.091 0.000 0.877 109 N CB -1.193 37.250 38.487 -0.074 0.000 0.983 109 N HN 0.700 nan 8.380 nan 0.000 0.439 110 D N 1.121 121.466 120.400 -0.092 0.000 2.220 110 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 110 D C 0.357 176.567 176.300 -0.150 0.000 1.001 110 D CA 1.714 55.658 54.000 -0.092 0.000 0.875 110 D CB -0.039 40.733 40.800 -0.046 0.000 0.921 110 D HN 0.609 nan 8.370 nan 0.000 0.454 111 A N 0.416 123.131 122.820 -0.175 0.000 3.005 111 A HA 0.504 4.823 4.320 -0.001 0.000 0.308 111 A C -0.691 176.724 177.584 -0.282 0.000 1.173 111 A CA -0.498 51.371 52.037 -0.280 0.000 0.796 111 A CB 0.536 19.567 19.000 0.052 0.000 1.325 111 A HN 0.152 nan 8.150 nan 0.000 0.467 112 I N 1.844 122.074 120.570 -0.567 0.000 2.529 112 I HA 0.728 4.898 4.170 -0.001 0.000 0.284 112 I C -1.951 173.930 176.117 -0.392 0.000 1.088 112 I CA -0.758 60.392 61.300 -0.249 0.000 1.062 112 I CB 0.917 38.837 38.000 -0.134 0.000 1.218 112 I HN 0.340 nan 8.210 nan 0.000 0.442 113 F N 4.504 124.468 119.950 0.023 0.000 2.523 113 F HA 0.538 5.065 4.527 -0.000 0.000 0.329 113 F C 0.090 175.911 175.800 0.036 0.000 1.061 113 F CA -0.896 57.120 58.000 0.025 0.000 0.967 113 F CB 0.845 39.859 39.000 0.024 0.000 1.218 113 F HN 0.284 nan 8.300 nan 0.000 0.480 114 D N 1.282 121.813 120.400 0.218 0.000 2.317 114 D HA 0.195 4.835 4.640 -0.001 0.000 0.234 114 D C 0.134 176.518 176.300 0.139 0.000 1.112 114 D CA 0.216 54.302 54.000 0.144 0.000 0.840 114 D CB 1.829 42.686 40.800 0.094 0.000 1.078 114 D HN 0.590 nan 8.370 nan 0.000 0.486 115 E N 1.112 121.391 120.200 0.131 0.000 2.758 115 E HA 0.018 4.368 4.350 -0.001 0.000 0.215 115 E C -0.651 176.019 176.600 0.116 0.000 0.985 115 E CA -0.405 56.054 56.400 0.100 0.000 1.102 115 E CB -0.032 29.707 29.700 0.065 0.000 1.042 115 E HN 0.438 nan 8.360 nan 0.000 0.480 116 D N 0.501 120.970 120.400 0.116 0.000 2.704 116 D HA -0.282 4.357 4.640 -0.001 0.000 0.232 116 D C -1.173 175.221 176.300 0.158 0.000 1.183 116 D CA 0.853 54.917 54.000 0.107 0.000 0.647 116 D CB -0.985 39.862 40.800 0.078 0.000 1.013 116 D HN 0.350 nan 8.370 nan 0.000 0.415 117 H N 0.228 119.325 119.070 0.046 0.000 2.495 117 H HA 0.523 5.079 4.556 -0.001 0.000 0.348 117 H C -0.065 175.288 175.328 0.041 0.000 1.113 117 H CA -0.523 55.547 56.048 0.037 0.000 1.195 117 H CB 1.251 31.035 29.762 0.036 0.000 1.521 117 H HN 0.212 nan 8.280 nan 0.000 0.509 118 D N 1.457 121.640 120.400 -0.362 0.000 2.692 118 D HA 0.163 4.803 4.640 -0.001 0.000 0.290 118 D C -0.401 175.719 176.300 -0.301 0.000 1.455 118 D CA -0.368 53.498 54.000 -0.223 0.000 0.796 118 D CB 0.393 41.133 40.800 -0.101 0.000 1.131 118 D HN 0.388 nan 8.370 nan 0.000 0.467 119 E N 0.212 120.056 120.200 -0.593 0.000 2.263 119 E HA 0.316 4.665 4.350 -0.001 0.000 0.264 119 E C -0.426 176.065 176.600 -0.181 0.000 0.923 119 E CA -1.272 54.921 56.400 -0.344 0.000 0.802 119 E CB 2.184 31.696 29.700 -0.314 0.000 1.228 119 E HN 0.137 nan 8.360 nan 0.000 0.417 120 M N 2.076 121.632 119.600 -0.073 0.000 2.248 120 M HA 0.012 4.492 4.480 -0.001 0.000 0.343 120 M C -1.155 175.122 176.300 -0.038 0.000 1.243 120 M CA 0.441 55.718 55.300 -0.037 0.000 1.025 120 M CB 0.266 32.867 32.600 0.002 0.000 1.759 120 M HN 0.194 nan 8.290 nan 0.000 0.452 121 V N 7.156 126.951 119.914 -0.198 0.000 2.540 121 V HA 0.554 4.674 4.120 -0.001 0.000 0.302 121 V C -0.338 175.633 176.094 -0.205 0.000 1.035 121 V CA -0.639 61.519 62.300 -0.236 0.000 0.873 121 V CB 1.939 33.474 31.823 -0.479 0.000 0.992 121 V HN 0.748 nan 8.190 nan 0.000 0.428 122 I N 4.374 124.933 120.570 -0.018 0.000 2.545 122 I HA 0.571 4.741 4.170 -0.001 0.000 0.292 122 I C -1.038 175.151 176.117 0.120 0.000 1.040 122 I CA -0.913 60.453 61.300 0.109 0.000 1.068 122 I CB 2.463 40.593 38.000 0.216 0.000 1.251 122 I HN 0.258 nan 8.210 nan 0.000 0.424 123 V N 6.349 126.363 119.914 0.167 0.000 2.407 123 V HA 0.414 4.534 4.120 -0.001 0.000 0.291 123 V C -0.269 175.934 176.094 0.182 0.000 1.018 123 V CA -0.643 61.743 62.300 0.144 0.000 0.842 123 V CB 1.646 33.547 31.823 0.129 0.000 0.996 123 V HN 0.778 nan 8.190 nan 0.000 0.426 124 K N 2.073 122.578 120.400 0.176 0.000 2.350 124 K HA 0.672 4.992 4.320 -0.001 0.000 0.241 124 K C -0.648 176.050 176.600 0.162 0.000 0.994 124 K CA -0.731 55.716 56.287 0.266 0.000 0.839 124 K CB 1.830 34.517 32.500 0.311 0.000 1.244 124 K HN 0.365 nan 8.250 nan 0.000 0.443 125 D N 0.502 120.990 120.400 0.146 0.000 2.746 125 D HA -0.147 4.493 4.640 -0.001 0.000 0.236 125 D C -0.694 175.570 176.300 -0.061 0.000 1.129 125 D CA 0.855 54.870 54.000 0.025 0.000 0.691 125 D CB -1.167 39.688 40.800 0.092 0.000 1.077 125 D HN 0.525 nan 8.370 nan 0.000 0.432 126 I N 1.258 121.749 120.570 -0.131 0.000 2.379 126 I HA 0.028 4.198 4.170 -0.001 0.000 0.290 126 I C 0.978 176.980 176.117 -0.191 0.000 1.063 126 I CA -0.270 60.963 61.300 -0.112 0.000 1.351 126 I CB 0.603 38.548 38.000 -0.092 0.000 1.410 126 I HN -0.183 nan 8.210 nan 0.000 0.505 127 D N 7.759 128.047 120.400 -0.186 0.000 2.443 127 D HA 0.312 4.952 4.640 -0.001 0.000 0.239 127 D C -0.161 175.772 176.300 -0.612 0.000 1.136 127 D CA 0.347 54.128 54.000 -0.365 0.000 0.879 127 D CB 1.212 41.855 40.800 -0.263 0.000 1.195 127 D HN 0.371 nan 8.370 nan 0.000 0.443 128 M N 0.488 119.553 119.600 -0.891 0.000 2.433 128 M HA 0.640 5.120 4.480 -0.001 0.000 0.290 128 M C -2.061 173.591 176.300 -1.081 0.000 1.173 128 M CA -0.734 54.052 55.300 -0.856 0.000 0.905 128 M CB 1.769 34.129 32.600 -0.400 0.000 1.692 128 M HN 0.031 nan 8.290 nan 0.000 0.462 129 F N 0.418 120.229 119.950 -0.230 0.000 2.547 129 F HA 0.885 5.412 4.527 -0.001 0.000 0.316 129 F C 0.080 175.599 175.800 -0.467 0.000 1.121 129 F CA -0.691 57.114 58.000 -0.326 0.000 0.911 129 F CB 2.019 40.874 39.000 -0.241 0.000 1.179 129 F HN 0.870 nan 8.300 nan 0.000 0.443 130 S N 2.509 117.855 115.700 -0.591 0.000 2.685 130 S HA 0.788 5.258 4.470 -0.001 0.000 0.282 130 S C -1.341 172.857 174.600 -0.669 0.000 1.159 130 S CA -0.746 57.006 58.200 -0.747 0.000 0.833 130 S CB 1.423 63.918 63.200 -1.176 0.000 1.151 130 S HN 0.504 nan 8.310 nan 0.000 0.485 131 M N 2.154 121.552 119.600 -0.337 0.000 2.294 131 M HA 0.335 4.815 4.480 -0.001 0.000 0.335 131 M C -0.392 176.041 176.300 0.221 0.000 1.079 131 M CA -0.447 54.830 55.300 -0.038 0.000 0.982 131 M CB 0.749 33.375 32.600 0.043 0.000 1.651 131 M HN 0.810 nan 8.290 nan 0.000 0.437 132 C N 5.040 124.556 119.300 0.361 0.000 2.627 132 C HA 0.099 4.558 4.460 -0.001 0.000 0.404 132 C C 1.728 176.840 174.990 0.204 0.000 1.340 132 C CA -0.108 59.124 59.018 0.357 0.000 1.758 132 C CB -0.736 27.221 27.740 0.362 0.000 2.501 132 C HN 1.031 nan 8.230 nan 0.000 0.588 133 E N 2.547 122.811 120.200 0.106 0.000 2.418 133 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 133 E C 0.983 177.680 176.600 0.163 0.000 1.026 133 E CA 1.315 57.784 56.400 0.114 0.000 0.862 133 E CB -0.207 29.552 29.700 0.098 0.000 0.799 133 E HN 0.970 nan 8.360 nan 0.000 0.518 134 H N -0.877 118.221 119.070 0.046 0.000 2.431 134 H HA 0.085 4.640 4.556 -0.001 0.000 0.295 134 H C 0.868 176.003 175.328 -0.322 0.000 1.038 134 H CA 1.155 57.115 56.048 -0.146 0.000 1.360 134 H CB 0.282 29.922 29.762 -0.203 0.000 1.433 134 H HN 0.340 nan 8.280 nan 0.000 0.536 135 H N -0.800 118.394 119.070 0.207 0.000 3.058 135 H HA 0.254 4.810 4.556 -0.000 0.000 0.266 135 H C 0.308 175.720 175.328 0.141 0.000 1.135 135 H CA -0.070 56.068 56.048 0.149 0.000 1.174 135 H CB 0.908 30.749 29.762 0.132 0.000 1.581 135 H HN 0.027 nan 8.280 nan 0.000 0.553 136 L N 0.639 122.008 121.223 0.244 0.000 4.040 136 L HA -0.198 4.142 4.340 -0.001 0.000 0.410 136 L C -0.950 176.045 176.870 0.209 0.000 1.187 136 L CA -0.000 54.966 54.840 0.211 0.000 0.956 136 L CB -1.585 40.587 42.059 0.189 0.000 2.022 136 L HN 0.077 nan 8.230 nan 0.000 0.897 137 V N -0.261 119.786 119.914 0.221 0.000 2.667 137 V HA 0.570 4.690 4.120 -0.001 0.000 0.308 137 V C -1.650 174.536 176.094 0.153 0.000 1.048 137 V CA -1.200 61.200 62.300 0.166 0.000 0.928 137 V CB 1.931 33.844 31.823 0.149 0.000 1.004 137 V HN -0.041 nan 8.190 nan 0.000 0.444 138 P HA 0.407 nan 4.420 nan 0.000 0.278 138 P C -1.322 176.033 177.300 0.092 0.000 1.258 138 P CA -0.318 62.773 63.100 -0.015 0.000 0.811 138 P CB 1.001 32.574 31.700 -0.212 0.000 1.063 139 F N -0.710 119.151 119.950 -0.149 0.000 2.518 139 F HA 0.645 5.171 4.527 -0.001 0.000 0.323 139 F C -1.096 174.571 175.800 -0.221 0.000 1.129 139 F CA -1.417 56.417 58.000 -0.277 0.000 0.920 139 F CB 0.978 39.586 39.000 -0.653 0.000 1.160 139 F HN -0.045 nan 8.300 nan 0.000 0.440 140 V N 3.024 122.916 119.914 -0.038 0.000 2.630 140 V HA 1.015 5.135 4.120 -0.001 0.000 0.305 140 V C 0.254 176.296 176.094 -0.087 0.000 1.046 140 V CA -0.025 62.223 62.300 -0.087 0.000 0.934 140 V CB 0.984 32.813 31.823 0.010 0.000 1.003 140 V HN 1.317 nan 8.190 nan 0.000 0.451 141 G N 3.118 111.808 108.800 -0.183 0.000 2.435 141 G HA2 0.558 4.517 3.960 -0.001 0.000 0.296 141 G HA3 0.558 4.517 3.960 -0.001 0.000 0.296 141 G C -1.612 173.155 174.900 -0.221 0.000 1.240 141 G CA -0.881 44.135 45.100 -0.140 0.000 0.872 141 G HN 0.521 nan 8.290 nan 0.000 0.480 142 R N -1.027 119.367 120.500 -0.178 0.000 2.744 142 R HA 0.678 5.017 4.340 -0.001 0.000 0.279 142 R C -1.313 174.775 176.300 -0.352 0.000 0.977 142 R CA -0.675 55.267 56.100 -0.263 0.000 0.906 142 R CB 2.705 32.878 30.300 -0.212 0.000 1.197 142 R HN 0.364 nan 8.270 nan 0.000 0.463 143 V N 2.707 122.374 119.914 -0.411 0.000 2.581 143 V HA 0.428 4.548 4.120 -0.001 0.000 0.303 143 V C -0.510 175.281 176.094 -0.505 0.000 1.041 143 V CA -0.838 61.257 62.300 -0.341 0.000 0.907 143 V CB 1.851 33.578 31.823 -0.160 0.000 0.994 143 V HN 0.683 nan 8.190 nan 0.000 0.442 144 H N 4.447 123.569 119.070 0.086 0.000 2.609 144 H HA 0.638 5.194 4.556 -0.000 0.000 0.344 144 H C -0.906 174.586 175.328 0.273 0.000 1.040 144 H CA -0.378 55.762 56.048 0.155 0.000 1.216 144 H CB 2.153 31.980 29.762 0.109 0.000 1.529 144 H HN 0.466 nan 8.280 nan 0.000 0.519 145 I N 1.350 122.133 120.570 0.356 0.000 2.689 145 I HA 0.599 4.769 4.170 -0.001 0.000 0.299 145 I C 0.337 176.592 176.117 0.230 0.000 1.059 145 I CA -0.824 60.623 61.300 0.245 0.000 1.055 145 I CB 2.661 40.747 38.000 0.144 0.000 1.243 145 I HN 0.616 nan 8.210 nan 0.000 0.425 146 G N 3.815 112.548 108.800 -0.112 0.000 2.733 146 G HA2 0.728 4.688 3.960 -0.001 0.000 0.297 146 G HA3 0.728 4.688 3.960 -0.001 0.000 0.297 146 G C -2.017 172.672 174.900 -0.352 0.000 1.422 146 G CA -0.462 44.506 45.100 -0.220 0.000 0.942 146 G HN 0.640 nan 8.290 nan 0.000 0.510 147 Y N -0.972 119.223 120.300 -0.175 0.000 2.565 147 Y HA 0.680 5.230 4.550 -0.000 0.000 0.330 147 Y C -1.649 174.296 175.900 0.074 0.000 1.150 147 Y CA -1.647 56.319 58.100 -0.223 0.000 1.055 147 Y CB 1.397 39.729 38.460 -0.212 0.000 1.337 147 Y HN 0.472 nan 8.280 nan 0.000 0.457 148 L N 5.683 127.057 121.223 0.251 0.000 2.287 148 L HA 0.444 4.783 4.340 -0.001 0.000 0.280 148 L C -2.243 174.742 176.870 0.192 0.000 1.055 148 L CA -2.003 52.938 54.840 0.169 0.000 0.863 148 L CB 1.425 43.597 42.059 0.188 0.000 1.245 148 L HN 0.478 nan 8.230 nan 0.000 0.432 149 P HA -0.052 nan 4.420 nan 0.000 0.268 149 P C -0.858 176.515 177.300 0.121 0.000 1.208 149 P CA -0.072 63.176 63.100 0.247 0.000 0.777 149 P CB 0.782 32.657 31.700 0.292 0.000 0.875 150 N N 1.696 120.460 118.700 0.106 0.000 2.990 150 N HA 0.091 4.831 4.740 -0.001 0.000 0.288 150 N C 0.131 175.681 175.510 0.068 0.000 1.624 150 N CA -0.440 52.648 53.050 0.064 0.000 0.961 150 N CB -0.046 38.470 38.487 0.047 0.000 1.259 150 N HN 0.226 nan 8.380 nan 0.000 0.489 151 K N -0.844 119.605 120.400 0.081 0.000 4.018 151 K HA -0.247 4.072 4.320 -0.001 0.000 0.416 151 K C -0.467 176.206 176.600 0.121 0.000 0.464 151 K CA 1.533 57.875 56.287 0.092 0.000 1.816 151 K CB -0.803 31.736 32.500 0.064 0.000 0.928 151 K HN 0.483 nan 8.250 nan 0.000 0.497 152 Q N 0.924 120.791 119.800 0.111 0.000 2.286 152 Q HA 0.445 4.785 4.340 -0.001 0.000 0.257 152 Q C -0.494 175.612 176.000 0.176 0.000 0.941 152 Q CA -0.342 55.532 55.803 0.118 0.000 0.912 152 Q CB 1.782 30.557 28.738 0.062 0.000 1.192 152 Q HN 0.049 nan 8.270 nan 0.000 0.410 153 V N 3.124 123.165 119.914 0.211 0.000 3.019 153 V HA 0.492 4.611 4.120 -0.001 0.000 0.317 153 V C -0.300 175.934 176.094 0.233 0.000 1.094 153 V CA -0.896 61.575 62.300 0.286 0.000 1.000 153 V CB 2.076 34.056 31.823 0.262 0.000 1.060 153 V HN 0.641 nan 8.190 nan 0.000 0.443 154 L N 1.193 122.553 121.223 0.229 0.000 2.334 154 L HA 0.754 5.094 4.340 -0.001 0.000 0.273 154 L C 0.572 177.573 176.870 0.219 0.000 1.013 154 L CA -0.462 54.468 54.840 0.150 0.000 0.816 154 L CB 1.820 43.861 42.059 -0.031 0.000 1.278 154 L HN 0.823 nan 8.230 nan 0.000 0.431 155 G N 2.582 111.534 108.800 0.252 0.000 2.415 155 G HA2 0.282 4.242 3.960 -0.001 0.000 0.269 155 G HA3 0.282 4.242 3.960 -0.001 0.000 0.269 155 G C 0.894 175.874 174.900 0.134 0.000 1.209 155 G CA -0.518 44.719 45.100 0.227 0.000 0.835 155 G HN 0.721 nan 8.290 nan 0.000 0.534 156 L N 1.844 123.122 121.223 0.093 0.000 1.991 156 L HA -0.247 4.092 4.340 -0.001 0.000 0.221 156 L C 3.157 180.069 176.870 0.069 0.000 1.079 156 L CA 2.029 56.914 54.840 0.075 0.000 0.778 156 L CB -0.690 41.399 42.059 0.051 0.000 0.893 156 L HN 0.561 nan 8.230 nan 0.000 0.437 157 S N -0.365 115.376 115.700 0.068 0.000 2.368 157 S HA -0.245 4.225 4.470 -0.001 0.000 0.226 157 S C 1.930 176.563 174.600 0.056 0.000 1.044 157 S CA 1.677 59.913 58.200 0.060 0.000 1.062 157 S CB -0.243 62.996 63.200 0.064 0.000 0.931 157 S HN 0.256 nan 8.310 nan 0.000 0.440 158 K N 1.069 121.509 120.400 0.067 0.000 2.063 158 K HA 0.044 4.364 4.320 -0.001 0.000 0.208 158 K C 1.957 178.578 176.600 0.035 0.000 1.048 158 K CA 0.725 57.039 56.287 0.046 0.000 0.928 158 K CB -0.906 31.624 32.500 0.050 0.000 0.713 158 K HN 0.227 nan 8.250 nan 0.000 0.442 159 L N 0.439 121.688 121.223 0.045 0.000 2.046 159 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 159 L C 1.960 178.851 176.870 0.035 0.000 1.077 159 L CA 2.074 56.935 54.840 0.037 0.000 0.747 159 L CB -0.896 41.201 42.059 0.063 0.000 0.896 159 L HN 0.189 nan 8.230 nan 0.000 0.432 160 A N -0.769 122.075 122.820 0.038 0.000 1.933 160 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 160 A C 2.531 180.129 177.584 0.023 0.000 1.175 160 A CA 1.717 53.773 52.037 0.031 0.000 0.628 160 A CB -0.606 18.416 19.000 0.037 0.000 0.814 160 A HN 0.481 nan 8.150 nan 0.000 0.444 161 R N -0.375 120.138 120.500 0.021 0.000 2.092 161 R HA -0.017 4.322 4.340 -0.001 0.000 0.231 161 R C 1.884 178.183 176.300 -0.002 0.000 1.119 161 R CA 1.366 57.469 56.100 0.005 0.000 0.970 161 R CB -0.337 29.965 30.300 0.003 0.000 0.864 161 R HN 0.584 nan 8.270 nan 0.000 0.440 162 I N 0.142 120.727 120.570 0.025 0.000 2.226 162 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 162 I C 2.132 178.323 176.117 0.122 0.000 1.100 162 I CA 1.027 62.372 61.300 0.074 0.000 1.374 162 I CB -0.177 37.875 38.000 0.087 0.000 1.057 162 I HN 0.035 nan 8.210 nan 0.000 0.413 163 V N 0.757 120.711 119.914 0.066 0.000 2.295 163 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 163 V C 2.508 178.614 176.094 0.021 0.000 1.049 163 V CA 2.205 64.535 62.300 0.050 0.000 1.024 163 V CB -0.641 31.181 31.823 -0.001 0.000 0.648 163 V HN 0.426 nan 8.190 nan 0.000 0.447 164 E N 0.474 120.668 120.200 -0.010 0.000 2.051 164 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 164 E C 2.018 178.555 176.600 -0.106 0.000 0.991 164 E CA 1.678 58.050 56.400 -0.046 0.000 0.799 164 E CB -0.352 29.328 29.700 -0.033 0.000 0.748 164 E HN 0.582 nan 8.360 nan 0.000 0.449 165 I N -0.340 120.148 120.570 -0.137 0.000 2.151 165 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 165 I C 1.668 177.553 176.117 -0.388 0.000 1.080 165 I CA 1.520 62.644 61.300 -0.292 0.000 1.339 165 I CB -0.267 37.489 38.000 -0.407 0.000 1.039 165 I HN 0.257 nan 8.210 nan 0.000 0.409 166 Y N -0.073 120.159 120.300 -0.113 0.000 2.490 166 Y HA -0.078 4.472 4.550 -0.000 0.000 0.285 166 Y C 2.785 178.598 175.900 -0.145 0.000 1.117 166 Y CA 0.789 58.817 58.100 -0.120 0.000 1.262 166 Y CB -0.138 38.278 38.460 -0.073 0.000 1.043 166 Y HN 0.181 nan 8.280 nan 0.000 0.553 167 S N 0.077 115.769 115.700 -0.014 0.000 2.425 167 S HA 0.005 4.475 4.470 -0.001 0.000 0.225 167 S C 1.033 175.524 174.600 -0.181 0.000 1.024 167 S CA 0.111 58.248 58.200 -0.105 0.000 0.951 167 S CB -0.177 62.948 63.200 -0.126 0.000 0.796 167 S HN 0.202 nan 8.310 nan 0.000 0.498 168 R N 2.951 123.333 120.500 -0.197 0.000 3.266 168 R HA 0.391 4.731 4.340 -0.001 0.000 0.224 168 R C -0.030 176.072 176.300 -0.331 0.000 1.525 168 R CA -0.008 55.950 56.100 -0.235 0.000 1.364 168 R CB -0.587 29.557 30.300 -0.261 0.000 1.276 168 R HN 0.671 nan 8.270 nan 0.000 0.660 169 R N -0.778 119.536 120.500 -0.309 0.000 2.829 169 R HA 0.214 4.554 4.340 -0.001 0.000 0.283 169 R C -1.262 174.969 176.300 -0.114 0.000 1.013 169 R CA -1.016 54.804 56.100 -0.465 0.000 0.848 169 R CB 0.427 30.059 30.300 -1.113 0.000 1.291 169 R HN 0.071 nan 8.270 nan 0.000 0.496 170 L N 2.140 123.429 121.223 0.109 0.000 2.462 170 L HA 0.193 4.533 4.340 -0.001 0.000 0.272 170 L C 0.118 177.076 176.870 0.147 0.000 1.166 170 L CA 0.175 55.118 54.840 0.172 0.000 0.880 170 L CB 0.242 42.445 42.059 0.239 0.000 1.142 170 L HN 0.508 nan 8.230 nan 0.000 0.473 171 Q N 2.528 122.428 119.800 0.167 0.000 2.683 171 Q HA 0.644 4.984 4.340 -0.001 0.000 0.302 171 Q C -1.290 174.822 176.000 0.187 0.000 1.042 171 Q CA -0.752 55.167 55.803 0.194 0.000 0.773 171 Q CB 3.171 32.045 28.738 0.227 0.000 1.508 171 Q HN 0.329 nan 8.270 nan 0.000 0.459 172 V N 1.578 121.567 119.914 0.126 0.000 2.569 172 V HA 0.114 4.234 4.120 -0.001 0.000 0.301 172 V C 1.058 177.175 176.094 0.038 0.000 1.044 172 V CA -0.270 62.017 62.300 -0.022 0.000 0.874 172 V CB 1.738 33.525 31.823 -0.061 0.000 1.002 172 V HN 0.775 nan 8.190 nan 0.000 0.424 173 Q N 2.401 122.160 119.800 -0.068 0.000 2.118 173 Q HA -0.301 4.038 4.340 -0.001 0.000 0.211 173 Q C 1.590 177.612 176.000 0.037 0.000 0.998 173 Q CA 2.790 58.604 55.803 0.019 0.000 0.872 173 Q CB 0.281 28.969 28.738 -0.082 0.000 0.925 173 Q HN 0.889 nan 8.270 nan 0.000 0.414 174 E N -0.192 120.005 120.200 -0.005 0.000 2.058 174 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 174 E C 1.866 178.470 176.600 0.007 0.000 0.997 174 E CA 1.383 57.785 56.400 0.002 0.000 0.801 174 E CB -0.230 29.466 29.700 -0.007 0.000 0.746 174 E HN 0.259 nan 8.360 nan 0.000 0.450 175 R N 0.277 120.785 120.500 0.014 0.000 2.075 175 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 175 R C 2.239 178.534 176.300 -0.008 0.000 1.126 175 R CA 0.970 57.075 56.100 0.008 0.000 0.963 175 R CB -0.313 30.005 30.300 0.030 0.000 0.858 175 R HN 0.230 nan 8.270 nan 0.000 0.435 176 L N 1.022 122.266 121.223 0.035 0.000 2.079 176 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 176 L C 1.836 178.686 176.870 -0.032 0.000 1.081 176 L CA 2.088 56.943 54.840 0.025 0.000 0.752 176 L CB -0.819 41.309 42.059 0.116 0.000 0.896 176 L HN 0.130 nan 8.230 nan 0.000 0.433 177 T N -0.593 113.959 114.554 -0.003 0.000 2.708 177 T HA -0.237 4.113 4.350 -0.001 0.000 0.266 177 T C 1.939 176.601 174.700 -0.063 0.000 1.037 177 T CA 1.882 63.974 62.100 -0.014 0.000 1.146 177 T CB -0.208 68.670 68.868 0.017 0.000 0.865 177 T HN 0.308 nan 8.240 nan 0.000 0.435 178 K N 0.628 120.987 120.400 -0.068 0.000 2.097 178 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 178 K C 2.545 179.040 176.600 -0.175 0.000 1.049 178 K CA 1.116 57.347 56.287 -0.093 0.000 0.933 178 K CB -0.005 32.457 32.500 -0.063 0.000 0.717 178 K HN 0.401 nan 8.250 nan 0.000 0.442 179 Q N 0.081 119.720 119.800 -0.268 0.000 2.079 179 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 179 Q C 2.062 177.685 176.000 -0.628 0.000 0.974 179 Q CA 1.333 56.812 55.803 -0.539 0.000 0.840 179 Q CB -0.011 28.226 28.738 -0.835 0.000 0.898 179 Q HN 0.352 nan 8.270 nan 0.000 0.430 180 I N 0.667 120.979 120.570 -0.429 0.000 2.315 180 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 180 I C 2.414 178.422 176.117 -0.181 0.000 1.117 180 I CA 0.846 61.995 61.300 -0.251 0.000 1.404 180 I CB -0.420 37.512 38.000 -0.113 0.000 1.071 180 I HN 0.163 nan 8.210 nan 0.000 0.419 181 A N 0.670 123.391 122.820 -0.165 0.000 1.858 181 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 181 A C 2.422 179.917 177.584 -0.148 0.000 1.190 181 A CA 1.803 53.753 52.037 -0.146 0.000 0.617 181 A CB -0.991 17.937 19.000 -0.121 0.000 0.827 181 A HN 0.220 nan 8.150 nan 0.000 0.443 182 V N -0.017 119.807 119.914 -0.150 0.000 2.407 182 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 182 V C 3.043 179.071 176.094 -0.110 0.000 1.055 182 V CA 1.812 64.039 62.300 -0.121 0.000 1.049 182 V CB -1.314 30.443 31.823 -0.111 0.000 0.662 182 V HN 0.621 nan 8.190 nan 0.000 0.455 183 A N 0.125 122.866 122.820 -0.132 0.000 1.908 183 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 183 A C 2.176 179.717 177.584 -0.071 0.000 1.181 183 A CA 2.108 54.112 52.037 -0.056 0.000 0.627 183 A CB -0.547 18.460 19.000 0.012 0.000 0.818 183 A HN 0.535 nan 8.150 nan 0.000 0.445 184 I N -0.592 119.908 120.570 -0.117 0.000 2.353 184 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 184 I C 2.451 178.462 176.117 -0.177 0.000 1.119 184 I CA 1.583 62.779 61.300 -0.173 0.000 1.417 184 I CB -0.649 37.217 38.000 -0.222 0.000 1.078 184 I HN 0.257 nan 8.210 nan 0.000 0.421 185 T N 0.298 114.767 114.554 -0.141 0.000 2.746 185 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 185 T C 1.710 176.359 174.700 -0.084 0.000 1.039 185 T CA 1.308 63.341 62.100 -0.112 0.000 1.142 185 T CB -0.249 68.565 68.868 -0.091 0.000 0.866 185 T HN 0.428 nan 8.240 nan 0.000 0.444 186 E N 1.325 121.483 120.200 -0.071 0.000 2.072 186 E HA 0.035 4.385 4.350 -0.001 0.000 0.191 186 E C 2.189 178.757 176.600 -0.052 0.000 0.985 186 E CA 0.909 57.280 56.400 -0.049 0.000 0.801 186 E CB -0.130 29.552 29.700 -0.031 0.000 0.750 186 E HN 0.457 nan 8.360 nan 0.000 0.452 187 A N 0.191 122.970 122.820 -0.068 0.000 2.259 187 A HA 0.132 4.451 4.320 -0.001 0.000 0.208 187 A C 1.511 179.042 177.584 -0.089 0.000 1.201 187 A CA 0.435 52.430 52.037 -0.071 0.000 0.824 187 A CB 0.051 19.009 19.000 -0.070 0.000 0.838 187 A HN 0.161 nan 8.150 nan 0.000 0.485 188 L N -3.630 117.536 121.223 -0.096 0.000 3.857 188 L HA 0.109 4.449 4.340 -0.001 0.000 0.369 188 L C -0.030 176.810 176.870 -0.050 0.000 1.105 188 L CA -0.219 54.567 54.840 -0.090 0.000 1.360 188 L CB 0.291 42.246 42.059 -0.174 0.000 1.813 188 L HN 0.239 nan 8.230 nan 0.000 0.630 189 Q N 1.131 120.902 119.800 -0.048 0.000 2.443 189 Q HA -0.152 4.188 4.340 -0.001 0.000 0.337 189 Q C -2.312 173.684 176.000 -0.007 0.000 1.401 189 Q CA 0.400 56.189 55.803 -0.024 0.000 0.943 189 Q CB -1.312 27.418 28.738 -0.013 0.000 1.177 189 Q HN 0.300 nan 8.270 nan 0.000 0.394 190 P HA 0.241 nan 4.420 nan 0.000 0.280 190 P C 0.000 177.326 177.300 0.043 0.000 1.272 190 P CA 0.077 63.199 63.100 0.038 0.000 0.819 190 P CB 1.196 32.925 31.700 0.048 0.000 1.122 191 A N 0.494 123.358 122.820 0.073 0.000 2.119 191 A HA 0.368 4.688 4.320 -0.001 0.000 0.217 191 A C 1.070 178.711 177.584 0.096 0.000 1.153 191 A CA 1.445 53.524 52.037 0.070 0.000 0.692 191 A CB -1.043 17.999 19.000 0.070 0.000 0.799 191 A HN 0.812 nan 8.150 nan 0.000 0.458 192 G N -2.710 106.154 108.800 0.107 0.000 2.387 192 G HA2 0.502 4.461 3.960 -0.001 0.000 0.294 192 G HA3 0.502 4.461 3.960 -0.001 0.000 0.294 192 G C -1.553 173.256 174.900 -0.152 0.000 1.509 192 G CA 0.206 45.369 45.100 0.105 0.000 0.806 192 G HN 1.259 nan 8.290 nan 0.000 0.546 193 V N -0.524 119.060 119.914 -0.550 0.000 3.000 193 V HA 0.957 5.077 4.120 -0.001 0.000 0.300 193 V C -0.331 175.034 176.094 -1.215 0.000 1.251 193 V CA 0.485 62.220 62.300 -0.942 0.000 0.972 193 V CB 2.009 33.592 31.823 -0.400 0.000 1.065 193 V HN 2.102 nan 8.190 nan 0.000 0.431 194 G N 3.862 111.791 108.800 -1.452 0.000 2.617 194 G HA2 0.697 4.657 3.960 -0.001 0.000 0.306 194 G HA3 0.697 4.657 3.960 -0.001 0.000 0.306 194 G C -1.729 172.981 174.900 -0.317 0.000 1.360 194 G CA -0.596 44.057 45.100 -0.745 0.000 0.983 194 G HN 1.124 nan 8.290 nan 0.000 0.496 195 V N 1.318 121.241 119.914 0.014 0.000 2.709 195 V HA 0.679 4.798 4.120 -0.001 0.000 0.308 195 V C -0.566 175.673 176.094 0.242 0.000 1.062 195 V CA -0.759 61.622 62.300 0.136 0.000 0.901 195 V CB 1.880 33.718 31.823 0.025 0.000 1.003 195 V HN 0.613 nan 8.190 nan 0.000 0.425 196 V N 5.608 125.699 119.914 0.295 0.000 2.638 196 V HA 0.576 4.696 4.120 -0.001 0.000 0.306 196 V C -0.637 175.568 176.094 0.185 0.000 1.052 196 V CA -0.353 62.092 62.300 0.243 0.000 0.885 196 V CB 2.084 34.058 31.823 0.250 0.000 0.999 196 V HN 0.721 nan 8.190 nan 0.000 0.424 197 I N 4.579 125.223 120.570 0.122 0.000 2.465 197 I HA 0.533 4.703 4.170 -0.001 0.000 0.291 197 I C -0.399 175.770 176.117 0.086 0.000 1.014 197 I CA -0.521 60.823 61.300 0.073 0.000 1.093 197 I CB 2.179 40.216 38.000 0.062 0.000 1.267 197 I HN 0.773 nan 8.210 nan 0.000 0.431 198 E N 6.010 126.251 120.200 0.069 0.000 2.199 198 E HA 0.861 5.211 4.350 -0.001 0.000 0.265 198 E C -1.341 175.286 176.600 0.045 0.000 0.882 198 E CA -0.937 55.507 56.400 0.073 0.000 0.759 198 E CB 2.570 32.328 29.700 0.097 0.000 1.148 198 E HN 0.627 nan 8.360 nan 0.000 0.412 199 A N 2.435 125.289 122.820 0.058 0.000 2.606 199 A HA 0.621 4.941 4.320 -0.001 0.000 0.293 199 A C -0.836 176.770 177.584 0.037 0.000 1.082 199 A CA -0.847 51.210 52.037 0.032 0.000 0.685 199 A CB 2.141 21.177 19.000 0.061 0.000 1.284 199 A HN 0.487 nan 8.150 nan 0.000 0.408 200 T N 2.175 116.730 114.554 0.002 0.000 2.767 200 T HA 0.437 4.786 4.350 -0.001 0.000 0.284 200 T C -0.678 174.008 174.700 -0.023 0.000 0.973 200 T CA -0.001 62.118 62.100 0.032 0.000 0.996 200 T CB 0.028 68.915 68.868 0.030 0.000 0.927 200 T HN 0.488 nan 8.240 nan 0.000 0.456 201 H N 4.243 123.335 119.070 0.036 0.000 2.597 201 H HA 0.201 4.756 4.556 -0.001 0.000 0.303 201 H C 0.815 176.159 175.328 0.027 0.000 1.057 201 H CA -0.402 55.668 56.048 0.037 0.000 1.261 201 H CB 1.197 30.927 29.762 -0.053 0.000 1.397 201 H HN 0.566 nan 8.280 nan 0.000 0.461 202 M N 2.447 122.115 119.600 0.112 0.000 2.623 202 M HA -0.135 4.345 4.480 -0.001 0.000 0.258 202 M C 1.835 178.157 176.300 0.036 0.000 1.067 202 M CA 0.976 56.316 55.300 0.066 0.000 1.068 202 M CB -0.078 32.556 32.600 0.057 0.000 1.409 202 M HN 0.630 nan 8.290 nan 0.000 0.504 203 C N -1.640 117.676 119.300 0.027 0.000 2.480 203 C HA 0.367 4.827 4.460 -0.001 0.000 0.317 203 C C 1.453 176.388 174.990 -0.092 0.000 1.300 203 C CA -0.455 58.500 59.018 -0.105 0.000 1.706 203 C CB -1.271 26.298 27.740 -0.284 0.000 1.840 203 C HN 0.694 nan 8.230 nan 0.000 0.596 204 M N -1.202 118.388 119.600 -0.017 0.000 2.109 204 M HA 0.163 4.643 4.480 -0.001 0.000 0.372 204 M C 1.090 177.392 176.300 0.005 0.000 0.840 204 M CA 0.408 55.701 55.300 -0.013 0.000 1.128 204 M CB 0.599 33.200 32.600 0.001 0.000 2.136 204 M HN 0.215 nan 8.290 nan 0.000 0.723 205 V N 1.058 120.981 119.914 0.016 0.000 2.249 205 V HA -0.160 3.960 4.120 -0.001 0.000 0.239 205 V C 2.084 178.184 176.094 0.010 0.000 1.038 205 V CA 1.873 64.184 62.300 0.018 0.000 1.005 205 V CB -0.476 31.363 31.823 0.026 0.000 0.646 205 V HN 0.433 nan 8.190 nan 0.000 0.455 206 M N -0.791 118.814 119.600 0.008 0.000 2.115 206 M HA 0.013 4.493 4.480 -0.001 0.000 0.261 206 M C 1.536 177.835 176.300 -0.002 0.000 1.079 206 M CA 1.416 56.720 55.300 0.007 0.000 1.143 206 M CB -0.335 32.272 32.600 0.011 0.000 1.332 206 M HN 0.162 nan 8.290 nan 0.000 0.421 207 R N -0.326 120.165 120.500 -0.016 0.000 2.896 207 R HA 0.226 4.566 4.340 -0.001 0.000 0.258 207 R C 1.328 177.613 176.300 -0.025 0.000 1.240 207 R CA 0.434 56.518 56.100 -0.028 0.000 1.109 207 R CB -0.472 29.787 30.300 -0.069 0.000 1.081 207 R HN 0.520 nan 8.270 nan 0.000 0.562 208 G N -1.138 107.645 108.800 -0.028 0.000 2.623 208 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.241 208 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.241 208 G C 0.663 175.559 174.900 -0.007 0.000 1.114 208 G CA 1.241 46.330 45.100 -0.018 0.000 0.682 208 G HN 0.723 nan 8.290 nan 0.000 0.524 209 V N -3.551 116.360 119.914 -0.005 0.000 6.801 209 V HA 0.305 4.424 4.120 -0.001 0.000 0.070 209 V C -0.849 175.246 176.094 0.002 0.000 0.950 209 V CA 1.840 64.140 62.300 0.000 0.000 0.738 209 V CB -0.277 31.546 31.823 0.001 0.000 0.625 209 V HN 1.421 nan 8.190 nan 0.000 0.760 210 Q N 1.288 121.090 119.800 0.003 0.000 4.095 210 Q HA 0.311 4.651 4.340 -0.001 0.000 0.145 210 Q C -1.400 174.605 176.000 0.007 0.000 0.849 210 Q CA 0.033 55.839 55.803 0.006 0.000 0.832 210 Q CB 0.712 29.454 28.738 0.007 0.000 1.511 210 Q HN 0.838 nan 8.270 nan 0.000 0.477 211 K N 2.683 123.088 120.400 0.009 0.000 3.163 211 K HA 0.302 4.622 4.320 -0.001 0.000 0.186 211 K C 0.965 177.577 176.600 0.019 0.000 1.111 211 K CA -0.145 56.149 56.287 0.012 0.000 0.918 211 K CB 0.599 33.104 32.500 0.008 0.000 1.059 211 K HN 0.343 nan 8.250 nan 0.000 0.558 212 M N 0.385 119.997 119.600 0.020 0.000 2.557 212 M HA -0.055 4.425 4.480 -0.001 0.000 0.259 212 M C 0.868 177.183 176.300 0.026 0.000 1.086 212 M CA 1.478 56.793 55.300 0.026 0.000 1.096 212 M CB -0.051 32.563 32.600 0.023 0.000 1.424 212 M HN 0.407 nan 8.290 nan 0.000 0.488 213 N N -0.247 118.466 118.700 0.021 0.000 2.142 213 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 213 N C 0.618 176.142 175.510 0.022 0.000 1.023 213 N CA 0.490 53.551 53.050 0.019 0.000 0.852 213 N CB -0.011 38.484 38.487 0.014 0.000 0.998 213 N HN 0.251 nan 8.380 nan 0.000 0.424 214 S N 0.830 116.544 115.700 0.024 0.000 2.558 214 S HA 0.049 4.519 4.470 -0.001 0.000 0.288 214 S C -0.321 174.306 174.600 0.045 0.000 1.318 214 S CA 0.340 58.557 58.200 0.028 0.000 1.056 214 S CB 0.383 63.597 63.200 0.023 0.000 0.853 214 S HN 0.087 nan 8.310 nan 0.000 0.505 215 K N 2.371 122.796 120.400 0.043 0.000 2.427 215 K HA 0.407 4.727 4.320 -0.001 0.000 0.252 215 K C -1.109 175.527 176.600 0.059 0.000 0.931 215 K CA -0.548 55.773 56.287 0.058 0.000 0.793 215 K CB 2.106 34.631 32.500 0.042 0.000 1.211 215 K HN 0.538 nan 8.250 nan 0.000 0.426 216 T N 1.774 116.385 114.554 0.095 0.000 2.795 216 T HA 0.420 4.770 4.350 -0.001 0.000 0.282 216 T C -0.772 173.967 174.700 0.065 0.000 0.980 216 T CA -0.611 61.531 62.100 0.070 0.000 1.012 216 T CB 1.101 70.022 68.868 0.087 0.000 0.936 216 T HN 0.136 nan 8.240 nan 0.000 0.457 217 V N 4.160 124.099 119.914 0.042 0.000 2.487 217 V HA 0.673 4.793 4.120 -0.001 0.000 0.298 217 V C 0.222 176.342 176.094 0.043 0.000 1.028 217 V CA -0.820 61.510 62.300 0.049 0.000 0.860 217 V CB 1.789 33.636 31.823 0.039 0.000 0.991 217 V HN 1.127 nan 8.190 nan 0.000 0.427 218 T N 0.881 115.469 114.554 0.057 0.000 2.916 218 T HA 0.903 5.253 4.350 -0.001 0.000 0.292 218 T C -0.417 174.326 174.700 0.072 0.000 1.055 218 T CA -0.685 61.446 62.100 0.051 0.000 1.009 218 T CB 2.056 70.949 68.868 0.041 0.000 1.118 218 T HN 0.933 nan 8.240 nan 0.000 0.497 219 S N -0.021 115.721 115.700 0.069 0.000 2.565 219 S HA 0.756 5.225 4.470 -0.001 0.000 0.269 219 S C -1.314 173.331 174.600 0.074 0.000 1.153 219 S CA -0.843 57.416 58.200 0.097 0.000 0.835 219 S CB 1.808 65.085 63.200 0.127 0.000 1.122 219 S HN 0.896 nan 8.310 nan 0.000 0.462 220 T N 3.259 117.859 114.554 0.077 0.000 2.928 220 T HA 0.567 4.916 4.350 -0.001 0.000 0.296 220 T C -1.114 173.612 174.700 0.044 0.000 1.000 220 T CA -0.615 61.508 62.100 0.039 0.000 0.989 220 T CB 1.221 70.086 68.868 -0.005 0.000 1.005 220 T HN 0.661 nan 8.240 nan 0.000 0.442 221 M N 4.732 124.367 119.600 0.059 0.000 2.085 221 M HA 0.485 4.965 4.480 -0.001 0.000 0.309 221 M C -1.071 175.263 176.300 0.055 0.000 0.947 221 M CA -0.425 54.929 55.300 0.091 0.000 0.918 221 M CB 1.156 33.864 32.600 0.180 0.000 1.504 221 M HN 0.417 nan 8.290 nan 0.000 0.420 222 L N 1.302 122.525 121.223 0.000 0.000 2.330 222 L HA 0.938 5.278 4.340 -0.001 0.000 0.271 222 L C 1.132 178.029 176.870 0.046 0.000 1.013 222 L CA -0.525 54.315 54.840 -0.001 0.000 0.816 222 L CB 1.674 43.700 42.059 -0.055 0.000 1.287 222 L HN 0.925 nan 8.230 nan 0.000 0.435 223 G N 0.897 109.727 108.800 0.050 0.000 2.574 223 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.286 223 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.286 223 G C 0.850 175.820 174.900 0.117 0.000 1.212 223 G CA 0.537 45.681 45.100 0.074 0.000 0.979 223 G HN 0.907 nan 8.290 nan 0.000 0.557 224 V N -2.338 117.664 119.914 0.146 0.000 2.568 224 V HA 0.017 4.137 4.120 -0.001 0.000 0.253 224 V C 2.511 178.681 176.094 0.127 0.000 1.072 224 V CA 2.871 65.237 62.300 0.111 0.000 1.084 224 V CB -1.024 30.845 31.823 0.076 0.000 0.676 224 V HN 0.603 nan 8.190 nan 0.000 0.469 225 F N 0.569 120.508 119.950 -0.020 0.000 2.269 225 F HA -0.029 4.498 4.527 -0.000 0.000 0.301 225 F C 2.800 178.606 175.800 0.010 0.000 1.082 225 F CA 1.969 59.960 58.000 -0.016 0.000 1.360 225 F CB -0.116 38.847 39.000 -0.061 0.000 1.041 225 F HN 0.074 nan 8.300 nan 0.000 0.512 226 R N 0.351 120.960 120.500 0.183 0.000 2.090 226 R HA -0.057 4.282 4.340 -0.001 0.000 0.219 226 R C 1.819 178.158 176.300 0.065 0.000 1.100 226 R CA 1.067 57.231 56.100 0.108 0.000 0.991 226 R CB 0.007 30.354 30.300 0.080 0.000 0.893 226 R HN 0.103 nan 8.270 nan 0.000 0.443 227 E N 0.527 120.759 120.200 0.053 0.000 2.230 227 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 227 E C -0.264 176.344 176.600 0.013 0.000 0.987 227 E CA 0.477 56.895 56.400 0.029 0.000 0.841 227 E CB -0.017 29.699 29.700 0.026 0.000 0.783 227 E HN 0.229 nan 8.360 nan 0.000 0.481 228 D N 1.682 122.083 120.400 0.001 0.000 2.443 228 D HA 0.080 4.720 4.640 -0.001 0.000 0.221 228 D C -1.554 174.724 176.300 -0.036 0.000 1.097 228 D CA -2.523 51.463 54.000 -0.023 0.000 0.865 228 D CB 1.442 42.217 40.800 -0.041 0.000 1.034 228 D HN -0.217 nan 8.370 nan 0.000 0.511 229 P HA -0.223 nan 4.420 nan 0.000 0.216 229 P C 0.994 178.271 177.300 -0.039 0.000 1.150 229 P CA 0.941 64.029 63.100 -0.020 0.000 0.843 229 P CB 0.445 32.138 31.700 -0.012 0.000 0.787 230 K N -0.413 119.958 120.400 -0.048 0.000 2.097 230 K HA -0.042 4.278 4.320 -0.001 0.000 0.206 230 K C 2.245 178.789 176.600 -0.094 0.000 1.049 230 K CA 1.366 57.618 56.287 -0.058 0.000 0.933 230 K CB -1.527 30.942 32.500 -0.050 0.000 0.717 230 K HN 0.191 nan 8.250 nan 0.000 0.442 231 T N 0.996 115.463 114.554 -0.145 0.000 2.777 231 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 231 T C 1.976 176.494 174.700 -0.304 0.000 1.040 231 T CA 1.061 62.995 62.100 -0.277 0.000 1.141 231 T CB -0.041 68.585 68.868 -0.403 0.000 0.868 231 T HN 0.259 nan 8.240 nan 0.000 0.444 232 R N 0.872 121.254 120.500 -0.196 0.000 2.091 232 R HA -0.135 4.205 4.340 -0.001 0.000 0.238 232 R C 2.288 178.602 176.300 0.023 0.000 1.136 232 R CA 1.730 57.809 56.100 -0.035 0.000 0.959 232 R CB -0.115 30.201 30.300 0.026 0.000 0.856 232 R HN 0.487 nan 8.270 nan 0.000 0.437 233 E N -0.089 120.098 120.200 -0.022 0.000 2.051 233 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 233 E C 1.913 178.495 176.600 -0.030 0.000 0.991 233 E CA 1.554 57.939 56.400 -0.025 0.000 0.799 233 E CB -0.038 29.643 29.700 -0.031 0.000 0.748 233 E HN 0.422 nan 8.360 nan 0.000 0.449 234 E N 0.149 120.329 120.200 -0.033 0.000 2.077 234 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 234 E C 1.897 178.515 176.600 0.031 0.000 0.989 234 E CA 1.031 57.418 56.400 -0.021 0.000 0.800 234 E CB -0.173 29.503 29.700 -0.040 0.000 0.746 234 E HN 0.211 nan 8.360 nan 0.000 0.452 235 F N 1.565 121.443 119.950 -0.120 0.000 2.069 235 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 235 F C 1.854 177.649 175.800 -0.009 0.000 1.113 235 F CA 1.546 59.522 58.000 -0.040 0.000 1.214 235 F CB -0.536 38.463 39.000 -0.001 0.000 0.978 235 F HN 0.031 nan 8.300 nan 0.000 0.474 236 L N -0.635 120.428 121.223 -0.267 0.000 2.191 236 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 236 L C 2.315 179.035 176.870 -0.250 0.000 1.103 236 L CA 1.581 56.199 54.840 -0.369 0.000 0.769 236 L CB -1.113 40.833 42.059 -0.188 0.000 0.908 236 L HN 0.182 nan 8.230 nan 0.000 0.438 237 T N -0.130 114.337 114.554 -0.146 0.000 2.770 237 T HA -0.087 4.263 4.350 -0.001 0.000 0.263 237 T C 1.756 176.392 174.700 -0.108 0.000 1.039 237 T CA 0.809 62.846 62.100 -0.105 0.000 1.142 237 T CB -0.034 68.797 68.868 -0.062 0.000 0.868 237 T HN 0.024 nan 8.240 nan 0.000 0.435 238 L N 1.508 122.679 121.223 -0.087 0.000 2.456 238 L HA 0.139 4.479 4.340 -0.001 0.000 0.224 238 L C 1.998 178.812 176.870 -0.093 0.000 1.148 238 L CA 1.206 56.015 54.840 -0.051 0.000 0.825 238 L CB -0.892 41.183 42.059 0.026 0.000 0.937 238 L HN 0.492 nan 8.230 nan 0.000 0.450 239 I N -4.933 115.505 120.570 -0.220 0.000 3.939 239 I HA 0.063 4.233 4.170 -0.001 0.000 0.313 239 I C 2.474 178.407 176.117 -0.308 0.000 1.274 239 I CA 0.030 61.152 61.300 -0.296 0.000 1.301 239 I CB -0.237 37.442 38.000 -0.534 0.000 1.105 239 I HN -0.016 nan 8.210 nan 0.000 0.427 240 R N 1.948 122.291 120.500 -0.261 0.000 2.179 240 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 240 R C 1.653 177.869 176.300 -0.140 0.000 1.119 240 R CA 2.238 58.222 56.100 -0.194 0.000 0.915 240 R CB -0.449 29.766 30.300 -0.141 0.000 0.870 240 R HN 0.525 nan 8.270 nan 0.000 0.432 241 S N 0.000 115.639 115.700 -0.101 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 241 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 241 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517