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 3b8n_1_I DATA FIRST_RESID 65 DATA SEQUENCE WTSAAVVTPP EPVQWQELEK TFTKLRVLDL DIKIDRTEAF NLFIKKFQSV DATA SEQUENCE SLLEEYLRSS PYVMDQXXXX XXXXLDLHRA IVALSEKMKA VDDXXXXXXX DATA SEQUENCE XXSLYTSWTL SFTAPTSEEA QTVLSGYIDY ISALVVKESI ENVRNKLEIK DATA SEQUENCE TQFEKEKLAQ DRIKMKNQLD ANIQRLNYSL DIANAAGIKK PVYXXXXXXX DATA SEQUENCE XDPDFSISLG ADGIERKLEI EKAVTDVAEL NGELRNRQYL VEQLTKANIN DATA SEQUENCE DVNFTPFKYQ LSPSLP 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 65 W HA 0.000 nan 4.660 nan 0.000 0.303 65 W C 0.000 176.500 176.519 -0.031 0.000 1.175 65 W CA 0.000 57.339 57.345 -0.011 0.000 1.226 65 W CB 0.000 29.449 29.460 -0.018 0.000 1.126 66 T N 2.367 117.026 114.554 0.175 0.000 2.840 66 T HA 0.365 4.715 4.350 0.000 0.000 0.287 66 T C -0.536 174.194 174.700 0.050 0.000 0.991 66 T CA -0.228 61.836 62.100 -0.058 0.000 0.964 66 T CB 1.913 70.715 68.868 -0.110 0.000 0.954 66 T HN 0.116 nan 8.240 nan 0.000 0.438 67 S N 2.502 118.234 115.700 0.054 0.000 2.541 67 S HA 0.836 5.306 4.470 0.000 0.000 0.283 67 S C -0.331 174.327 174.600 0.098 0.000 1.196 67 S CA -0.507 57.748 58.200 0.091 0.000 1.062 67 S CB 0.574 63.845 63.200 0.119 0.000 1.009 67 S HN 0.912 nan 8.310 nan 0.000 0.502 68 A N 2.623 125.491 122.820 0.080 0.000 2.454 68 A HA 0.941 5.261 4.320 0.000 0.000 0.302 68 A C -0.719 176.900 177.584 0.059 0.000 1.079 68 A CA -0.523 51.564 52.037 0.082 0.000 0.731 68 A CB 1.585 20.627 19.000 0.070 0.000 1.299 68 A HN 1.420 nan 8.150 nan 0.000 0.413 69 A N 0.553 123.417 122.820 0.074 0.000 2.449 69 A HA 0.702 5.022 4.320 0.000 0.000 0.302 69 A C -1.152 176.493 177.584 0.102 0.000 1.048 69 A CA -0.449 51.621 52.037 0.055 0.000 0.708 69 A CB 1.427 20.467 19.000 0.068 0.000 1.274 69 A HN 1.378 nan 8.150 nan 0.000 0.410 70 V N 1.596 121.585 119.914 0.125 0.000 2.459 70 V HA 0.683 4.803 4.120 0.000 0.000 0.295 70 V C -0.379 175.845 176.094 0.217 0.000 1.029 70 V CA -0.605 61.791 62.300 0.160 0.000 0.874 70 V CB 1.384 33.291 31.823 0.140 0.000 0.985 70 V HN 0.713 nan 8.190 nan 0.000 0.438 71 V N 3.370 123.407 119.914 0.205 0.000 2.709 71 V HA 0.702 4.822 4.120 0.000 0.000 0.308 71 V C -0.243 176.020 176.094 0.281 0.000 1.062 71 V CA -0.036 62.356 62.300 0.154 0.000 0.901 71 V CB 2.677 34.442 31.823 -0.097 0.000 1.003 71 V HN 1.002 nan 8.190 nan 0.000 0.425 72 T N 6.397 121.062 114.554 0.186 0.000 2.903 72 T HA 0.585 4.935 4.350 0.000 0.000 0.299 72 T C -2.910 171.600 174.700 -0.317 0.000 1.093 72 T CA -1.605 60.450 62.100 -0.075 0.000 1.002 72 T CB 2.387 71.231 68.868 -0.040 0.000 1.127 72 T HN 0.390 nan 8.240 nan 0.000 0.488 73 P HA 0.188 nan 4.420 nan 0.000 0.267 73 P C -2.527 174.626 177.300 -0.245 0.000 1.200 73 P CA -0.976 61.777 63.100 -0.578 0.000 0.772 73 P CB -0.241 31.124 31.700 -0.558 0.000 0.855 74 P HA 0.169 nan 4.420 nan 0.000 0.274 74 P C -0.412 176.723 177.300 -0.274 0.000 1.231 74 P CA 0.119 63.099 63.100 -0.200 0.000 0.790 74 P CB 0.752 32.319 31.700 -0.222 0.000 0.951 75 E N 2.114 122.207 120.200 -0.179 0.000 2.250 75 E HA 0.216 4.566 4.350 0.000 0.000 0.269 75 E C -1.554 174.964 176.600 -0.136 0.000 1.018 75 E CA -1.883 54.420 56.400 -0.161 0.000 0.873 75 E CB 0.466 30.103 29.700 -0.105 0.000 1.134 75 E HN 0.296 nan 8.360 nan 0.000 0.403 76 P HA -0.214 nan 4.420 nan 0.000 0.217 76 P C 1.251 178.576 177.300 0.041 0.000 1.148 76 P CA 1.079 64.141 63.100 -0.065 0.000 0.828 76 P CB -0.015 31.653 31.700 -0.053 0.000 0.783 77 V N -1.985 117.942 119.914 0.021 0.000 2.568 77 V HA -0.268 3.852 4.120 0.000 0.000 0.253 77 V C 1.754 177.896 176.094 0.079 0.000 1.072 77 V CA 1.700 64.023 62.300 0.039 0.000 1.084 77 V CB -1.753 30.078 31.823 0.014 0.000 0.676 77 V HN 0.192 nan 8.190 nan 0.000 0.469 78 Q N -1.627 118.251 119.800 0.130 0.000 2.451 78 Q HA 0.046 4.386 4.340 0.000 0.000 0.206 78 Q C 1.766 177.973 176.000 0.344 0.000 0.947 78 Q CA 0.840 56.766 55.803 0.205 0.000 0.937 78 Q CB -0.059 28.813 28.738 0.224 0.000 1.025 78 Q HN 0.834 nan 8.270 nan 0.000 0.511 79 W N 0.864 122.115 121.300 -0.081 0.000 3.278 79 W HA 0.037 4.697 4.660 0.000 0.000 0.308 79 W C 1.571 178.005 176.519 -0.142 0.000 1.253 79 W CA -0.031 57.238 57.345 -0.126 0.000 1.759 79 W CB 0.720 30.121 29.460 -0.099 0.000 1.093 79 W HN 0.281 nan 8.180 nan 0.000 0.648 80 Q N 1.173 121.009 119.800 0.060 0.000 2.096 80 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 80 Q C 1.861 177.783 176.000 -0.131 0.000 0.982 80 Q CA 1.851 57.641 55.803 -0.022 0.000 0.850 80 Q CB -0.363 28.371 28.738 -0.007 0.000 0.901 80 Q HN 0.214 nan 8.270 nan 0.000 0.422 81 E N -0.464 119.640 120.200 -0.161 0.000 2.085 81 E HA -0.182 4.168 4.350 0.000 0.000 0.194 81 E C 1.993 178.353 176.600 -0.400 0.000 0.994 81 E CA 1.324 57.592 56.400 -0.219 0.000 0.801 81 E CB -0.159 29.444 29.700 -0.162 0.000 0.743 81 E HN 0.404 nan 8.360 nan 0.000 0.453 82 L N 0.547 121.414 121.223 -0.592 0.000 2.046 82 L HA -0.201 4.139 4.340 0.000 0.000 0.208 82 L C 2.513 178.593 176.870 -1.317 0.000 1.077 82 L CA 1.038 55.226 54.840 -1.086 0.000 0.747 82 L CB -0.261 41.054 42.059 -1.241 0.000 0.896 82 L HN 0.068 nan 8.230 nan 0.000 0.432 83 E N 0.524 120.356 120.200 -0.613 0.000 2.153 83 E HA -0.192 4.158 4.350 0.000 0.000 0.194 83 E C 2.083 178.528 176.600 -0.258 0.000 0.988 83 E CA 1.236 57.460 56.400 -0.292 0.000 0.811 83 E CB 0.076 29.750 29.700 -0.044 0.000 0.746 83 E HN 0.298 nan 8.360 nan 0.000 0.466 84 K N -0.802 119.438 120.400 -0.266 0.000 2.097 84 K HA -0.062 4.258 4.320 0.000 0.000 0.205 84 K C 2.062 178.542 176.600 -0.201 0.000 1.050 84 K CA 1.640 57.820 56.287 -0.179 0.000 0.938 84 K CB -0.130 32.286 32.500 -0.141 0.000 0.718 84 K HN 0.163 nan 8.250 nan 0.000 0.442 85 T N 1.033 115.375 114.554 -0.353 0.000 2.904 85 T HA -0.036 4.314 4.350 0.000 0.000 0.267 85 T C 1.639 176.280 174.700 -0.098 0.000 1.059 85 T CA 0.916 62.858 62.100 -0.262 0.000 1.137 85 T CB -0.327 68.370 68.868 -0.285 0.000 0.879 85 T HN 0.186 nan 8.240 nan 0.000 0.467 86 F N 1.675 121.586 119.950 -0.065 0.000 2.546 86 F HA -0.028 4.499 4.527 0.000 0.000 0.298 86 F C 2.604 178.387 175.800 -0.029 0.000 1.120 86 F CA 0.101 58.073 58.000 -0.047 0.000 1.456 86 F CB -0.805 38.167 39.000 -0.046 0.000 1.088 86 F HN 0.121 nan 8.300 nan 0.000 0.572 87 T N -0.251 114.354 114.554 0.086 0.000 2.852 87 T HA -0.091 4.259 4.350 0.000 0.000 0.256 87 T C 1.833 176.553 174.700 0.035 0.000 1.038 87 T CA 0.785 62.914 62.100 0.049 0.000 1.141 87 T CB -0.081 68.791 68.868 0.007 0.000 0.869 87 T HN 0.117 nan 8.240 nan 0.000 0.439 88 K N 0.804 121.213 120.400 0.015 0.000 2.103 88 K HA -0.002 4.318 4.320 0.000 0.000 0.207 88 K C 2.025 178.640 176.600 0.024 0.000 1.048 88 K CA 1.099 57.392 56.287 0.011 0.000 0.930 88 K CB -0.263 32.233 32.500 -0.007 0.000 0.716 88 K HN 0.296 nan 8.250 nan 0.000 0.444 89 L N -0.347 120.907 121.223 0.051 0.000 2.179 89 L HA -0.024 4.316 4.340 0.000 0.000 0.208 89 L C 2.489 179.383 176.870 0.040 0.000 1.096 89 L CA 0.608 55.477 54.840 0.049 0.000 0.779 89 L CB -0.292 41.811 42.059 0.074 0.000 0.922 89 L HN 0.092 nan 8.230 nan 0.000 0.443 90 R N 0.290 120.822 120.500 0.052 0.000 2.105 90 R HA -0.137 4.203 4.340 0.000 0.000 0.239 90 R C 2.217 178.534 176.300 0.029 0.000 1.135 90 R CA 1.243 57.367 56.100 0.040 0.000 0.967 90 R CB -0.162 30.169 30.300 0.050 0.000 0.861 90 R HN 0.127 nan 8.270 nan 0.000 0.442 91 V N 0.661 120.592 119.914 0.028 0.000 2.407 91 V HA -0.194 3.926 4.120 0.000 0.000 0.248 91 V C 1.474 177.581 176.094 0.021 0.000 1.055 91 V CA 1.138 63.453 62.300 0.025 0.000 1.049 91 V CB -0.256 31.580 31.823 0.023 0.000 0.662 91 V HN 0.268 nan 8.190 nan 0.000 0.455 92 L N 0.299 121.529 121.223 0.011 0.000 2.672 92 L HA 0.205 4.545 4.340 0.000 0.000 0.236 92 L C 0.832 177.709 176.870 0.012 0.000 1.186 92 L CA 0.760 55.600 54.840 -0.000 0.000 0.977 92 L CB -1.659 40.390 42.059 -0.016 0.000 1.203 92 L HN 0.455 nan 8.230 nan 0.000 0.448 93 D N -0.569 119.843 120.400 0.019 0.000 2.945 93 D HA -0.254 4.386 4.640 0.000 0.000 0.225 93 D C 0.013 176.322 176.300 0.015 0.000 1.158 93 D CA 0.709 54.722 54.000 0.022 0.000 0.805 93 D CB -0.903 39.916 40.800 0.031 0.000 1.098 93 D HN 0.194 nan 8.370 nan 0.000 0.426 94 L N 0.902 122.132 121.223 0.012 0.000 2.318 94 L HA 0.311 4.651 4.340 0.000 0.000 0.277 94 L C -0.435 176.432 176.870 -0.005 0.000 1.008 94 L CA -0.598 54.242 54.840 0.001 0.000 0.846 94 L CB 1.021 43.083 42.059 0.005 0.000 1.220 94 L HN -0.071 nan 8.230 nan 0.000 0.423 95 D N 5.348 125.735 120.400 -0.021 0.000 2.380 95 D HA 0.298 4.938 4.640 0.000 0.000 0.230 95 D C -0.560 175.696 176.300 -0.075 0.000 1.154 95 D CA -0.124 53.857 54.000 -0.031 0.000 0.859 95 D CB 1.482 42.268 40.800 -0.024 0.000 1.045 95 D HN 0.182 nan 8.370 nan 0.000 0.495 96 I N 3.102 123.604 120.570 -0.114 0.000 2.466 96 I HA 0.296 4.466 4.170 0.000 0.000 0.289 96 I C 0.057 175.900 176.117 -0.457 0.000 1.026 96 I CA -0.669 60.474 61.300 -0.262 0.000 1.078 96 I CB 1.830 39.662 38.000 -0.280 0.000 1.249 96 I HN 0.100 nan 8.210 nan 0.000 0.429 97 K N 5.907 126.047 120.400 -0.434 0.000 2.435 97 K HA 0.691 5.011 4.320 0.000 0.000 0.251 97 K C -1.020 175.344 176.600 -0.393 0.000 0.954 97 K CA -0.611 55.420 56.287 -0.425 0.000 0.820 97 K CB 2.917 35.337 32.500 -0.135 0.000 1.292 97 K HN 0.382 nan 8.250 nan 0.000 0.436 98 I N 2.119 122.549 120.570 -0.234 0.000 2.371 98 I HA 0.104 4.274 4.170 0.000 0.000 0.282 98 I C -0.663 175.619 176.117 0.275 0.000 1.031 98 I CA -0.681 60.642 61.300 0.039 0.000 1.180 98 I CB 1.322 39.347 38.000 0.041 0.000 1.336 98 I HN 0.585 nan 8.210 nan 0.000 0.467 99 D N 4.746 125.222 120.400 0.127 0.000 2.401 99 D HA 0.064 4.704 4.640 0.000 0.000 0.254 99 D C 1.405 177.722 176.300 0.029 0.000 1.192 99 D CA 0.209 54.248 54.000 0.064 0.000 0.885 99 D CB 0.917 41.730 40.800 0.022 0.000 1.147 99 D HN 0.330 nan 8.370 nan 0.000 0.478 100 R N 1.586 121.950 120.500 -0.226 0.000 2.113 100 R HA -0.177 4.163 4.340 0.000 0.000 0.244 100 R C 1.935 178.135 176.300 -0.166 0.000 1.142 100 R CA 2.060 57.852 56.100 -0.513 0.000 0.953 100 R CB -0.344 29.500 30.300 -0.760 0.000 0.860 100 R HN 0.473 nan 8.270 nan 0.000 0.438 101 T N 0.093 114.594 114.554 -0.089 0.000 2.777 101 T HA -0.105 4.245 4.350 0.000 0.000 0.266 101 T C 1.463 176.243 174.700 0.133 0.000 1.040 101 T CA 1.236 63.344 62.100 0.014 0.000 1.141 101 T CB -0.053 68.809 68.868 -0.009 0.000 0.868 101 T HN 0.353 nan 8.240 nan 0.000 0.444 102 E N 0.634 120.893 120.200 0.099 0.000 2.106 102 E HA -0.016 4.334 4.350 0.000 0.000 0.192 102 E C 2.522 179.218 176.600 0.160 0.000 0.984 102 E CA 0.788 57.258 56.400 0.117 0.000 0.806 102 E CB -0.150 29.599 29.700 0.081 0.000 0.750 102 E HN 0.437 nan 8.360 nan 0.000 0.458 103 A N 1.081 124.028 122.820 0.213 0.000 1.883 103 A HA -0.225 4.095 4.320 0.000 0.000 0.217 103 A C 1.979 179.738 177.584 0.293 0.000 1.186 103 A CA 1.305 53.524 52.037 0.303 0.000 0.624 103 A CB -0.812 18.485 19.000 0.496 0.000 0.822 103 A HN 0.362 nan 8.150 nan 0.000 0.444 104 F N 1.267 121.289 119.950 0.120 0.000 2.069 104 F HA -0.233 4.294 4.527 0.000 0.000 0.298 104 F C 1.965 177.812 175.800 0.079 0.000 1.113 104 F CA 2.289 60.343 58.000 0.090 0.000 1.214 104 F CB -0.632 38.377 39.000 0.015 0.000 0.978 104 F HN 0.330 nan 8.300 nan 0.000 0.474 105 N N 0.081 118.875 118.700 0.156 0.000 2.205 105 N HA -0.225 4.515 4.740 0.000 0.000 0.186 105 N C 1.698 177.160 175.510 -0.079 0.000 1.015 105 N CA 1.199 54.252 53.050 0.005 0.000 0.862 105 N CB -0.278 38.271 38.487 0.104 0.000 0.986 105 N HN 0.271 nan 8.380 nan 0.000 0.429 106 L N 0.125 121.349 121.223 0.002 0.000 2.072 106 L HA -0.007 4.333 4.340 0.000 0.000 0.205 106 L C 1.776 178.610 176.870 -0.059 0.000 1.079 106 L CA 1.330 56.164 54.840 -0.009 0.000 0.752 106 L CB -0.825 41.266 42.059 0.053 0.000 0.906 106 L HN 0.114 nan 8.230 nan 0.000 0.436 107 F N -0.050 119.787 119.950 -0.188 0.000 2.065 107 F HA -0.288 4.239 4.527 0.000 0.000 0.298 107 F C 2.252 177.855 175.800 -0.328 0.000 1.112 107 F CA 1.940 59.801 58.000 -0.232 0.000 1.212 107 F CB -0.228 38.626 39.000 -0.244 0.000 0.975 107 F HN 0.046 nan 8.300 nan 0.000 0.476 108 I N 0.925 121.252 120.570 -0.406 0.000 2.163 108 I HA -0.312 3.858 4.170 0.000 0.000 0.243 108 I C 2.436 178.312 176.117 -0.403 0.000 1.085 108 I CA 1.711 62.638 61.300 -0.622 0.000 1.347 108 I CB -1.494 35.856 38.000 -1.083 0.000 1.044 108 I HN 0.285 nan 8.210 nan 0.000 0.408 109 K N 1.288 121.516 120.400 -0.287 0.000 2.063 109 K HA -0.202 4.118 4.320 0.000 0.000 0.208 109 K C 2.118 178.639 176.600 -0.132 0.000 1.048 109 K CA 1.527 57.719 56.287 -0.158 0.000 0.928 109 K CB 0.041 32.481 32.500 -0.101 0.000 0.713 109 K HN 0.223 nan 8.250 nan 0.000 0.442 110 K N -0.368 119.918 120.400 -0.189 0.000 2.097 110 K HA -0.137 4.183 4.320 0.000 0.000 0.205 110 K C 1.989 178.472 176.600 -0.195 0.000 1.050 110 K CA 1.320 57.494 56.287 -0.189 0.000 0.938 110 K CB -0.223 32.127 32.500 -0.249 0.000 0.718 110 K HN 0.143 nan 8.250 nan 0.000 0.442 111 F N 2.566 122.227 119.950 -0.481 0.000 2.126 111 F HA -0.228 4.299 4.527 0.000 0.000 0.299 111 F C 2.102 177.858 175.800 -0.072 0.000 1.096 111 F CA 1.550 59.310 58.000 -0.400 0.000 1.255 111 F CB 0.079 38.717 39.000 -0.604 0.000 0.997 111 F HN 0.027 nan 8.300 nan 0.000 0.479 112 Q N -0.511 119.372 119.800 0.138 0.000 2.488 112 Q HA -0.064 4.276 4.340 0.000 0.000 0.211 112 Q C 0.837 176.867 176.000 0.051 0.000 0.967 112 Q CA 0.512 56.392 55.803 0.128 0.000 0.926 112 Q CB -0.158 28.635 28.738 0.091 0.000 0.992 112 Q HN 0.211 nan 8.270 nan 0.000 0.506 113 S N 0.463 116.173 115.700 0.016 0.000 2.430 113 S HA 0.091 4.561 4.470 0.000 0.000 0.282 113 S C 1.256 175.868 174.600 0.021 0.000 1.186 113 S CA -0.516 57.694 58.200 0.015 0.000 1.060 113 S CB 0.841 64.043 63.200 0.003 0.000 0.966 113 S HN 0.054 nan 8.310 nan 0.000 0.501 114 V N 5.563 125.485 119.914 0.014 0.000 2.332 114 V HA -0.132 3.988 4.120 0.000 0.000 0.248 114 V C 2.604 178.703 176.094 0.009 0.000 1.055 114 V CA 2.310 64.608 62.300 -0.002 0.000 1.038 114 V CB -0.983 30.843 31.823 0.005 0.000 0.651 114 V HN 0.886 nan 8.190 nan 0.000 0.450 115 S N -0.258 115.458 115.700 0.027 0.000 2.383 115 S HA -0.128 4.342 4.470 0.000 0.000 0.229 115 S C 1.883 176.523 174.600 0.067 0.000 1.030 115 S CA 1.481 59.704 58.200 0.038 0.000 1.002 115 S CB -0.323 62.897 63.200 0.033 0.000 0.829 115 S HN 0.469 nan 8.310 nan 0.000 0.467 116 L N 0.796 122.075 121.223 0.095 0.000 2.093 116 L HA -0.032 4.308 4.340 0.000 0.000 0.208 116 L C 2.328 179.366 176.870 0.280 0.000 1.085 116 L CA 0.811 55.773 54.840 0.202 0.000 0.755 116 L CB -0.331 41.828 42.059 0.167 0.000 0.904 116 L HN 0.318 nan 8.230 nan 0.000 0.435 117 L N -0.267 121.034 121.223 0.130 0.000 2.017 117 L HA -0.256 4.084 4.340 0.000 0.000 0.208 117 L C 2.541 179.351 176.870 -0.101 0.000 1.073 117 L CA 1.613 56.377 54.840 -0.127 0.000 0.745 117 L CB -0.173 41.691 42.059 -0.326 0.000 0.894 117 L HN 0.333 nan 8.230 nan 0.000 0.432 118 E N -0.383 119.788 120.200 -0.049 0.000 2.058 118 E HA -0.323 4.027 4.350 0.000 0.000 0.194 118 E C 1.995 178.571 176.600 -0.039 0.000 0.997 118 E CA 1.550 57.926 56.400 -0.040 0.000 0.801 118 E CB -0.109 29.593 29.700 0.005 0.000 0.746 118 E HN 0.468 nan 8.360 nan 0.000 0.450 119 E N -0.144 120.066 120.200 0.016 0.000 2.160 119 E HA -0.244 4.106 4.350 0.000 0.000 0.195 119 E C 1.888 178.445 176.600 -0.071 0.000 0.991 119 E CA 0.993 57.408 56.400 0.025 0.000 0.810 119 E CB -0.071 29.707 29.700 0.129 0.000 0.742 119 E HN 0.276 nan 8.360 nan 0.000 0.466 120 Y N 0.941 121.049 120.300 -0.320 0.000 2.133 120 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 120 Y C 1.891 177.574 175.900 -0.362 0.000 1.134 120 Y CA 1.557 59.270 58.100 -0.644 0.000 1.133 120 Y CB -0.505 37.505 38.460 -0.751 0.000 0.987 120 Y HN -0.028 nan 8.280 nan 0.000 0.502 121 L N 0.083 121.022 121.223 -0.474 0.000 1.990 121 L HA -0.285 4.055 4.340 0.000 0.000 0.213 121 L C 2.651 179.315 176.870 -0.343 0.000 1.072 121 L CA 1.989 56.546 54.840 -0.472 0.000 0.755 121 L CB -0.674 41.233 42.059 -0.253 0.000 0.889 121 L HN 0.114 nan 8.230 nan 0.000 0.432 122 R N -0.115 120.254 120.500 -0.219 0.000 2.105 122 R HA -0.153 4.187 4.340 0.000 0.000 0.239 122 R C 2.487 178.691 176.300 -0.160 0.000 1.135 122 R CA 1.702 57.715 56.100 -0.145 0.000 0.967 122 R CB -0.418 29.831 30.300 -0.085 0.000 0.861 122 R HN 0.480 nan 8.270 nan 0.000 0.442 123 S N -0.399 115.177 115.700 -0.207 0.000 2.562 123 S HA 0.015 4.485 4.470 0.000 0.000 0.221 123 S C 0.803 175.279 174.600 -0.206 0.000 0.975 123 S CA -0.182 57.922 58.200 -0.159 0.000 0.918 123 S CB 0.285 63.421 63.200 -0.105 0.000 0.772 123 S HN 0.077 nan 8.310 nan 0.000 0.531 124 S N 2.691 118.182 115.700 -0.349 0.000 2.416 124 S HA 0.417 4.887 4.470 0.000 0.000 0.287 124 S C -1.715 172.803 174.600 -0.136 0.000 1.139 124 S CA -1.593 56.410 58.200 -0.329 0.000 1.058 124 S CB 0.950 63.786 63.200 -0.606 0.000 0.967 124 S HN 0.156 nan 8.310 nan 0.000 0.495 125 P HA -0.099 nan 4.420 nan 0.000 0.217 125 P C 0.986 178.294 177.300 0.013 0.000 1.150 125 P CA 0.897 63.987 63.100 -0.017 0.000 0.832 125 P CB -0.092 31.613 31.700 0.008 0.000 0.787 126 Y N 0.747 121.003 120.300 -0.074 0.000 2.030 126 Y HA -0.286 4.264 4.550 0.000 0.000 0.274 126 Y C 2.170 178.028 175.900 -0.070 0.000 1.153 126 Y CA 1.644 59.712 58.100 -0.054 0.000 1.115 126 Y CB -0.998 37.441 38.460 -0.034 0.000 0.969 126 Y HN -0.303 nan 8.280 nan 0.000 0.488 127 V N 0.412 120.447 119.914 0.202 0.000 2.324 127 V HA -0.412 3.708 4.120 0.000 0.000 0.250 127 V C 2.407 178.486 176.094 -0.026 0.000 1.060 127 V CA 2.097 64.445 62.300 0.081 0.000 1.042 127 V CB -0.728 31.050 31.823 -0.074 0.000 0.650 127 V HN 0.501 nan 8.190 nan 0.000 0.450 128 M N -0.143 119.423 119.600 -0.056 0.000 2.106 128 M HA -0.189 4.291 4.480 0.000 0.000 0.259 128 M C 1.970 178.231 176.300 -0.065 0.000 1.068 128 M CA 1.750 57.013 55.300 -0.061 0.000 1.100 128 M CB -1.514 31.050 32.600 -0.061 0.000 1.351 128 M HN 0.413 nan 8.290 nan 0.000 0.404 129 D N 0.318 120.663 120.400 -0.093 0.000 2.103 129 D HA -0.128 4.512 4.640 0.000 0.000 0.190 129 D C 1.233 177.477 176.300 -0.094 0.000 0.997 129 D CA 0.992 54.928 54.000 -0.107 0.000 0.833 129 D CB -0.419 40.285 40.800 -0.160 0.000 0.961 129 D HN 0.473 nan 8.370 nan 0.000 0.447 140 D N 0.370 120.783 120.400 0.022 0.000 2.309 140 D HA -0.128 4.512 4.640 0.000 0.000 0.212 140 D C 1.956 178.272 176.300 0.027 0.000 0.968 140 D CA 0.752 54.765 54.000 0.022 0.000 0.882 140 D CB 0.358 41.162 40.800 0.008 0.000 0.918 140 D HN 0.346 nan 8.370 nan 0.000 0.503 141 L N 0.924 122.165 121.223 0.031 0.000 2.040 141 L HA -0.322 4.018 4.340 0.000 0.000 0.228 141 L C 2.252 179.165 176.870 0.071 0.000 1.092 141 L CA 2.174 57.035 54.840 0.035 0.000 0.805 141 L CB -0.800 41.277 42.059 0.030 0.000 0.905 141 L HN 0.286 nan 8.230 nan 0.000 0.443 142 H N -0.572 118.487 119.070 -0.020 0.000 2.265 142 H HA -0.244 4.313 4.556 0.000 0.000 0.293 142 H C 2.398 177.716 175.328 -0.017 0.000 1.089 142 H CA 2.140 58.176 56.048 -0.019 0.000 1.244 142 H CB 0.029 29.782 29.762 -0.016 0.000 1.355 142 H HN 0.348 nan 8.280 nan 0.000 0.485 143 R N 0.088 120.495 120.500 -0.155 0.000 2.139 143 R HA -0.164 4.176 4.340 0.000 0.000 0.243 143 R C 2.564 178.795 176.300 -0.115 0.000 1.145 143 R CA 1.023 57.008 56.100 -0.192 0.000 0.976 143 R CB -0.242 29.997 30.300 -0.101 0.000 0.866 143 R HN 0.375 nan 8.270 nan 0.000 0.449 144 A N 1.307 124.093 122.820 -0.056 0.000 1.855 144 A HA -0.134 4.186 4.320 0.000 0.000 0.215 144 A C 2.035 179.601 177.584 -0.030 0.000 1.191 144 A CA 1.093 53.111 52.037 -0.032 0.000 0.613 144 A CB -0.312 18.681 19.000 -0.012 0.000 0.829 144 A HN 0.070 nan 8.150 nan 0.000 0.442 145 I N 0.113 120.670 120.570 -0.022 0.000 2.163 145 I HA -0.197 3.973 4.170 0.000 0.000 0.243 145 I C 2.533 178.628 176.117 -0.036 0.000 1.085 145 I CA 1.226 62.517 61.300 -0.016 0.000 1.347 145 I CB -1.536 36.478 38.000 0.024 0.000 1.044 145 I HN 0.125 nan 8.210 nan 0.000 0.408 146 V N 1.325 121.187 119.914 -0.086 0.000 2.343 146 V HA -0.257 3.863 4.120 0.000 0.000 0.247 146 V C 2.787 178.841 176.094 -0.065 0.000 1.051 146 V CA 1.842 64.083 62.300 -0.099 0.000 1.036 146 V CB -1.025 30.678 31.823 -0.199 0.000 0.654 146 V HN 0.483 nan 8.190 nan 0.000 0.451 147 A N -0.801 121.981 122.820 -0.063 0.000 1.929 147 A HA -0.089 4.231 4.320 0.000 0.000 0.216 147 A C 2.219 179.791 177.584 -0.020 0.000 1.176 147 A CA 1.397 53.407 52.037 -0.043 0.000 0.628 147 A CB -0.419 18.555 19.000 -0.044 0.000 0.816 147 A HN 0.480 nan 8.150 nan 0.000 0.444 148 L N 0.303 121.530 121.223 0.007 0.000 2.017 148 L HA -0.193 4.147 4.340 0.000 0.000 0.208 148 L C 3.063 180.005 176.870 0.121 0.000 1.073 148 L CA 1.764 56.654 54.840 0.082 0.000 0.745 148 L CB -0.386 41.732 42.059 0.099 0.000 0.894 148 L HN 0.631 nan 8.230 nan 0.000 0.432 149 S N -1.014 114.704 115.700 0.029 0.000 2.442 149 S HA -0.221 4.249 4.470 0.000 0.000 0.236 149 S C 1.600 176.208 174.600 0.014 0.000 1.007 149 S CA 1.182 59.376 58.200 -0.010 0.000 0.965 149 S CB -0.339 62.828 63.200 -0.055 0.000 0.773 149 S HN 0.451 nan 8.310 nan 0.000 0.504 150 E N 0.748 120.954 120.200 0.010 0.000 2.478 150 E HA 0.066 4.416 4.350 0.000 0.000 0.198 150 E C 1.453 178.052 176.600 -0.001 0.000 1.046 150 E CA 0.513 56.914 56.400 0.001 0.000 0.870 150 E CB 0.079 29.768 29.700 -0.018 0.000 0.818 150 E HN 0.619 nan 8.360 nan 0.000 0.527 151 K N -0.361 120.048 120.400 0.015 0.000 2.358 151 K HA 0.161 4.481 4.320 0.000 0.000 0.197 151 K C 0.055 176.712 176.600 0.096 0.000 1.025 151 K CA -0.106 56.127 56.287 -0.089 0.000 1.104 151 K CB 0.571 32.847 32.500 -0.374 0.000 0.855 151 K HN -0.012 nan 8.250 nan 0.000 0.531 152 M N 2.137 121.898 119.600 0.269 0.000 2.105 152 M HA 0.192 4.672 4.480 0.000 0.000 0.350 152 M C -0.547 175.885 176.300 0.220 0.000 1.308 152 M CA 0.457 55.928 55.300 0.286 0.000 1.108 152 M CB 0.459 33.060 32.600 0.002 0.000 1.622 152 M HN -0.065 nan 8.290 nan 0.000 0.468 153 K N 2.105 122.675 120.400 0.283 0.000 2.385 153 K HA 0.875 5.195 4.320 0.000 0.000 0.248 153 K C -1.121 175.695 176.600 0.360 0.000 0.955 153 K CA -0.825 55.620 56.287 0.263 0.000 0.816 153 K CB 2.595 35.185 32.500 0.149 0.000 1.250 153 K HN 0.644 nan 8.250 nan 0.000 0.434 154 A N 1.616 124.638 122.820 0.338 0.000 2.381 154 A HA 0.641 4.961 4.320 0.000 0.000 0.299 154 A C -1.262 176.550 177.584 0.379 0.000 1.049 154 A CA -0.628 51.612 52.037 0.339 0.000 0.715 154 A CB 1.244 20.434 19.000 0.317 0.000 1.222 154 A HN 0.334 nan 8.150 nan 0.000 0.428 155 V N 2.010 122.092 119.914 0.281 0.000 2.841 155 V HA 0.365 4.485 4.120 0.000 0.000 0.310 155 V C -0.837 174.960 176.094 -0.496 0.000 1.090 155 V CA -0.748 61.528 62.300 -0.041 0.000 0.930 155 V CB 2.143 33.943 31.823 -0.039 0.000 1.014 155 V HN 0.975 nan 8.190 nan 0.000 0.425 156 D N 2.494 122.232 120.400 -1.103 0.000 2.351 156 D HA 0.161 4.801 4.640 0.000 0.000 0.251 156 D C -0.278 175.674 176.300 -0.579 0.000 1.137 156 D CA 0.030 53.225 54.000 -1.342 0.000 0.879 156 D CB 1.187 41.280 40.800 -1.180 0.000 1.181 156 D HN 0.494 nan 8.370 nan 0.000 0.448 168 L N 4.670 125.752 121.223 -0.235 0.000 2.093 168 L HA 0.272 4.612 4.340 0.000 0.000 0.208 168 L C 0.117 176.990 176.870 0.005 0.000 1.085 168 L CA 1.773 56.564 54.840 -0.083 0.000 0.755 168 L CB -0.182 41.908 42.059 0.052 0.000 0.904 168 L HN 0.793 nan 8.230 nan 0.000 0.435 169 Y N -5.171 115.105 120.300 -0.039 0.000 2.597 169 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 169 Y C -0.138 175.730 175.900 -0.054 0.000 1.097 169 Y CA -1.638 56.429 58.100 -0.056 0.000 1.037 169 Y CB 0.041 38.463 38.460 -0.063 0.000 1.305 169 Y HN -0.418 nan 8.280 nan 0.000 0.463 170 T N 2.992 117.589 114.554 0.072 0.000 2.919 170 T HA 0.525 4.875 4.350 0.000 0.000 0.302 170 T C -0.340 174.436 174.700 0.127 0.000 1.031 170 T CA 0.238 62.360 62.100 0.036 0.000 1.127 170 T CB 0.203 69.079 68.868 0.013 0.000 0.952 170 T HN 0.856 nan 8.240 nan 0.000 0.540 171 S N 1.890 117.681 115.700 0.152 0.000 2.537 171 S HA 0.657 5.127 4.470 0.000 0.000 0.271 171 S C -2.036 172.729 174.600 0.275 0.000 1.148 171 S CA -1.164 57.197 58.200 0.269 0.000 0.868 171 S CB 0.948 64.298 63.200 0.251 0.000 1.115 171 S HN 0.648 nan 8.310 nan 0.000 0.461 172 W N 0.944 122.346 121.300 0.170 0.000 2.844 172 W HA 0.621 5.281 4.660 0.000 0.000 0.340 172 W C -0.548 176.002 176.519 0.052 0.000 1.093 172 W CA -0.437 56.973 57.345 0.109 0.000 1.212 172 W CB 2.275 31.805 29.460 0.116 0.000 1.422 172 W HN 0.679 nan 8.180 nan 0.000 0.515 173 T N 4.184 118.862 114.554 0.207 0.000 2.743 173 T HA 0.565 4.915 4.350 0.000 0.000 0.292 173 T C -0.385 174.396 174.700 0.135 0.000 0.972 173 T CA -0.559 61.623 62.100 0.136 0.000 0.967 173 T CB 0.019 68.933 68.868 0.077 0.000 0.926 173 T HN 0.067 nan 8.240 nan 0.000 0.459 174 L N 3.478 124.752 121.223 0.084 0.000 2.295 174 L HA 0.698 5.038 4.340 0.000 0.000 0.285 174 L C 0.442 177.418 176.870 0.176 0.000 1.035 174 L CA -0.621 54.252 54.840 0.057 0.000 0.806 174 L CB 1.215 43.172 42.059 -0.170 0.000 1.214 174 L HN 0.693 nan 8.230 nan 0.000 0.426 175 S N 1.794 117.642 115.700 0.248 0.000 2.546 175 S HA 0.767 5.237 4.470 0.000 0.000 0.274 175 S C -1.134 173.648 174.600 0.302 0.000 1.121 175 S CA -0.731 57.599 58.200 0.218 0.000 0.887 175 S CB 2.296 65.567 63.200 0.119 0.000 1.094 175 S HN 0.379 nan 8.310 nan 0.000 0.474 176 F N 1.707 121.691 119.950 0.057 0.000 2.556 176 F HA 0.711 5.238 4.527 0.000 0.000 0.314 176 F C -0.358 175.394 175.800 -0.081 0.000 1.106 176 F CA -0.175 57.822 58.000 -0.004 0.000 0.911 176 F CB 2.335 41.343 39.000 0.014 0.000 1.190 176 F HN 0.878 nan 8.300 nan 0.000 0.448 177 T N 4.079 118.071 114.554 -0.938 0.000 2.807 177 T HA 0.907 5.257 4.350 0.000 0.000 0.279 177 T C -1.139 172.931 174.700 -1.049 0.000 0.993 177 T CA -0.110 61.463 62.100 -0.878 0.000 0.970 177 T CB 1.003 69.380 68.868 -0.819 0.000 0.950 177 T HN 1.093 nan 8.240 nan 0.000 0.441 178 A N 5.289 127.712 122.820 -0.662 0.000 2.569 178 A HA 0.864 5.184 4.320 0.000 0.000 0.290 178 A C -2.309 175.203 177.584 -0.121 0.000 1.136 178 A CA -1.728 50.100 52.037 -0.348 0.000 0.710 178 A CB 0.873 19.826 19.000 -0.078 0.000 1.303 178 A HN 0.567 nan 8.150 nan 0.000 0.413 179 P HA -0.082 nan 4.420 nan 0.000 0.208 179 P C 0.605 178.042 177.300 0.227 0.000 1.189 179 P CA 1.655 64.877 63.100 0.203 0.000 0.931 179 P CB -0.275 31.502 31.700 0.128 0.000 0.783 180 T N -0.611 114.042 114.554 0.165 0.000 2.898 180 T HA 0.101 4.451 4.350 0.000 0.000 0.301 180 T C 1.501 176.307 174.700 0.176 0.000 1.049 180 T CA 0.369 62.564 62.100 0.159 0.000 1.095 180 T CB 0.675 69.629 68.868 0.142 0.000 0.976 180 T HN 0.174 nan 8.240 nan 0.000 0.539 181 S N 0.932 116.730 115.700 0.164 0.000 2.371 181 S HA -0.116 4.354 4.470 0.000 0.000 0.224 181 S C 1.763 176.444 174.600 0.135 0.000 1.029 181 S CA 0.959 59.254 58.200 0.158 0.000 0.978 181 S CB -0.424 62.861 63.200 0.142 0.000 0.833 181 S HN 0.772 nan 8.310 nan 0.000 0.466 182 E N 0.810 121.087 120.200 0.129 0.000 2.204 182 E HA -0.155 4.195 4.350 0.000 0.000 0.195 182 E C 2.124 178.815 176.600 0.151 0.000 0.990 182 E CA 0.916 57.391 56.400 0.126 0.000 0.821 182 E CB -0.123 29.652 29.700 0.125 0.000 0.750 182 E HN 0.727 nan 8.360 nan 0.000 0.477 183 E N -0.109 120.212 120.200 0.202 0.000 2.047 183 E HA -0.202 4.148 4.350 0.000 0.000 0.191 183 E C 1.979 178.701 176.600 0.203 0.000 0.987 183 E CA 0.856 57.409 56.400 0.255 0.000 0.799 183 E CB -0.073 29.804 29.700 0.294 0.000 0.752 183 E HN 0.297 nan 8.360 nan 0.000 0.449 184 A N 1.277 124.216 122.820 0.199 0.000 1.873 184 A HA -0.295 4.025 4.320 0.000 0.000 0.218 184 A C 2.136 179.859 177.584 0.231 0.000 1.193 184 A CA 2.002 54.187 52.037 0.246 0.000 0.629 184 A CB -0.776 18.287 19.000 0.105 0.000 0.826 184 A HN 0.361 nan 8.150 nan 0.000 0.447 185 Q N -1.036 118.843 119.800 0.132 0.000 2.079 185 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 185 Q C 2.073 178.094 176.000 0.035 0.000 0.974 185 Q CA 2.063 57.918 55.803 0.087 0.000 0.840 185 Q CB -0.235 28.541 28.738 0.064 0.000 0.898 185 Q HN 0.700 nan 8.270 nan 0.000 0.430 186 T N 0.052 114.585 114.554 -0.034 0.000 2.821 186 T HA -0.086 4.264 4.350 0.000 0.000 0.267 186 T C 1.912 176.508 174.700 -0.173 0.000 1.046 186 T CA 1.220 63.224 62.100 -0.160 0.000 1.139 186 T CB -0.217 68.426 68.868 -0.375 0.000 0.871 186 T HN 0.071 nan 8.240 nan 0.000 0.454 187 V N 1.360 121.178 119.914 -0.160 0.000 2.307 187 V HA -0.077 4.043 4.120 0.000 0.000 0.245 187 V C 2.386 178.410 176.094 -0.116 0.000 1.045 187 V CA 1.226 63.427 62.300 -0.165 0.000 1.024 187 V CB -0.697 30.928 31.823 -0.330 0.000 0.651 187 V HN 0.296 nan 8.190 nan 0.000 0.449 188 L N 0.323 121.527 121.223 -0.031 0.000 1.970 188 L HA -0.185 4.155 4.340 0.000 0.000 0.212 188 L C 2.723 179.666 176.870 0.122 0.000 1.071 188 L CA 2.581 57.475 54.840 0.090 0.000 0.751 188 L CB -0.866 41.313 42.059 0.200 0.000 0.889 188 L HN 0.367 nan 8.230 nan 0.000 0.432 189 S N -0.646 115.110 115.700 0.094 0.000 2.374 189 S HA -0.173 4.297 4.470 0.000 0.000 0.227 189 S C 2.079 176.730 174.600 0.085 0.000 1.037 189 S CA 1.474 59.738 58.200 0.106 0.000 1.024 189 S CB -1.027 62.216 63.200 0.072 0.000 0.861 189 S HN 0.672 nan 8.310 nan 0.000 0.456 190 G N -0.728 108.099 108.800 0.046 0.000 2.422 190 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 190 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 190 G C 1.340 176.092 174.900 -0.247 0.000 1.146 190 G CA 0.986 46.114 45.100 0.048 0.000 0.769 190 G HN 0.625 nan 8.290 nan 0.000 0.547 191 Y N 1.099 121.061 120.300 -0.563 0.000 2.220 191 Y HA 0.098 4.648 4.550 0.000 0.000 0.291 191 Y C 2.544 178.279 175.900 -0.276 0.000 1.129 191 Y CA 0.583 58.168 58.100 -0.859 0.000 1.161 191 Y CB -0.208 37.843 38.460 -0.680 0.000 0.997 191 Y HN 0.169 nan 8.280 nan 0.000 0.522 192 I N 0.150 120.699 120.570 -0.036 0.000 2.163 192 I HA -0.361 3.809 4.170 0.000 0.000 0.243 192 I C 1.981 178.195 176.117 0.161 0.000 1.085 192 I CA 1.837 63.236 61.300 0.165 0.000 1.347 192 I CB -0.405 37.795 38.000 0.333 0.000 1.044 192 I HN 0.172 nan 8.210 nan 0.000 0.408 193 D N -0.179 120.291 120.400 0.116 0.000 2.144 193 D HA -0.246 4.394 4.640 0.000 0.000 0.199 193 D C 1.903 178.222 176.300 0.032 0.000 0.984 193 D CA 1.376 55.440 54.000 0.107 0.000 0.834 193 D CB -0.457 40.404 40.800 0.102 0.000 0.955 193 D HN 0.408 nan 8.370 nan 0.000 0.465 194 Y N 1.499 121.670 120.300 -0.216 0.000 2.145 194 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 194 Y C 2.138 177.884 175.900 -0.256 0.000 1.145 194 Y CA 1.297 59.251 58.100 -0.243 0.000 1.148 194 Y CB -0.216 37.997 38.460 -0.412 0.000 0.981 194 Y HN -0.145 nan 8.280 nan 0.000 0.507 195 I N -0.647 119.669 120.570 -0.422 0.000 2.315 195 I HA -0.272 3.898 4.170 0.000 0.000 0.248 195 I C 2.592 178.580 176.117 -0.215 0.000 1.117 195 I CA 1.521 62.518 61.300 -0.505 0.000 1.404 195 I CB -1.446 36.107 38.000 -0.745 0.000 1.071 195 I HN 0.262 nan 8.210 nan 0.000 0.419 196 S N 0.705 116.435 115.700 0.049 0.000 2.359 196 S HA -0.159 4.311 4.470 0.000 0.000 0.224 196 S C 2.210 176.749 174.600 -0.103 0.000 1.035 196 S CA 1.600 59.886 58.200 0.142 0.000 1.018 196 S CB -0.150 63.157 63.200 0.179 0.000 0.876 196 S HN 0.537 nan 8.310 nan 0.000 0.448 197 A N 0.748 123.477 122.820 -0.150 0.000 1.972 197 A HA -0.029 4.291 4.320 0.000 0.000 0.219 197 A C 1.959 179.411 177.584 -0.219 0.000 1.169 197 A CA 1.148 53.070 52.037 -0.193 0.000 0.635 197 A CB -0.521 18.392 19.000 -0.145 0.000 0.810 197 A HN 0.443 nan 8.150 nan 0.000 0.446 198 L N -0.630 120.433 121.223 -0.267 0.000 2.109 198 L HA -0.084 4.256 4.340 0.000 0.000 0.207 198 L C 2.696 179.470 176.870 -0.160 0.000 1.086 198 L CA 1.812 56.502 54.840 -0.250 0.000 0.760 198 L CB -0.840 41.003 42.059 -0.359 0.000 0.910 198 L HN 0.354 nan 8.230 nan 0.000 0.437 199 V N -1.824 118.015 119.914 -0.126 0.000 2.427 199 V HA -0.164 3.956 4.120 0.000 0.000 0.248 199 V C 2.289 178.350 176.094 -0.056 0.000 1.051 199 V CA 1.509 63.786 62.300 -0.038 0.000 1.048 199 V CB -0.067 31.797 31.823 0.067 0.000 0.666 199 V HN 0.162 nan 8.190 nan 0.000 0.456 200 V N 0.595 120.362 119.914 -0.245 0.000 2.343 200 V HA -0.240 3.880 4.120 0.000 0.000 0.247 200 V C 2.650 178.669 176.094 -0.125 0.000 1.051 200 V CA 2.631 64.682 62.300 -0.416 0.000 1.036 200 V CB -0.787 30.597 31.823 -0.732 0.000 0.654 200 V HN 0.661 nan 8.190 nan 0.000 0.451 201 K N 0.029 120.357 120.400 -0.120 0.000 2.002 201 K HA -0.269 4.051 4.320 0.000 0.000 0.209 201 K C 2.215 178.802 176.600 -0.021 0.000 1.048 201 K CA 2.231 58.477 56.287 -0.067 0.000 0.930 201 K CB -0.130 32.319 32.500 -0.084 0.000 0.714 201 K HN 0.539 nan 8.250 nan 0.000 0.438 202 E N -0.065 120.122 120.200 -0.020 0.000 2.106 202 E HA -0.119 4.231 4.350 0.000 0.000 0.192 202 E C 1.866 178.491 176.600 0.041 0.000 0.984 202 E CA 1.373 57.775 56.400 0.002 0.000 0.806 202 E CB 0.100 29.794 29.700 -0.010 0.000 0.750 202 E HN 0.207 nan 8.360 nan 0.000 0.458 203 S N 0.304 116.059 115.700 0.092 0.000 2.368 203 S HA -0.116 4.354 4.470 0.000 0.000 0.224 203 S C 1.806 176.478 174.600 0.121 0.000 1.029 203 S CA 0.837 59.124 58.200 0.145 0.000 0.988 203 S CB -0.112 63.275 63.200 0.312 0.000 0.838 203 S HN 0.291 nan 8.310 nan 0.000 0.462 204 I N 1.625 122.276 120.570 0.136 0.000 2.286 204 I HA -0.096 4.074 4.170 0.000 0.000 0.248 204 I C 2.531 178.682 176.117 0.055 0.000 1.115 204 I CA 1.274 62.636 61.300 0.104 0.000 1.392 204 I CB -1.414 36.638 38.000 0.087 0.000 1.065 204 I HN 0.256 nan 8.210 nan 0.000 0.418 205 E N 1.544 121.766 120.200 0.036 0.000 2.118 205 E HA -0.213 4.137 4.350 0.000 0.000 0.195 205 E C 1.870 178.478 176.600 0.014 0.000 0.992 205 E CA 1.693 58.104 56.400 0.018 0.000 0.804 205 E CB -0.311 29.394 29.700 0.007 0.000 0.741 205 E HN 0.537 nan 8.360 nan 0.000 0.458 206 N N -0.993 117.716 118.700 0.015 0.000 2.084 206 N HA -0.151 4.589 4.740 0.000 0.000 0.190 206 N C 1.748 177.251 175.510 -0.012 0.000 1.030 206 N CA 1.557 54.606 53.050 -0.001 0.000 0.849 206 N CB 0.031 38.515 38.487 -0.005 0.000 1.012 206 N HN 0.009 nan 8.380 nan 0.000 0.423 207 V N 1.559 121.470 119.914 -0.005 0.000 2.343 207 V HA -0.209 3.911 4.120 0.000 0.000 0.247 207 V C 2.216 178.316 176.094 0.010 0.000 1.051 207 V CA 1.534 63.828 62.300 -0.010 0.000 1.036 207 V CB -0.561 31.285 31.823 0.038 0.000 0.654 207 V HN 0.302 nan 8.190 nan 0.000 0.451 208 R N 0.448 120.960 120.500 0.020 0.000 2.091 208 R HA -0.162 4.178 4.340 0.000 0.000 0.238 208 R C 2.226 178.530 176.300 0.007 0.000 1.136 208 R CA 1.710 57.820 56.100 0.015 0.000 0.959 208 R CB -0.666 29.643 30.300 0.015 0.000 0.856 208 R HN 0.525 nan 8.270 nan 0.000 0.437 209 N N 1.011 119.712 118.700 0.002 0.000 2.120 209 N HA -0.126 4.614 4.740 0.000 0.000 0.188 209 N C 1.594 177.101 175.510 -0.005 0.000 1.024 209 N CA 1.266 54.315 53.050 -0.001 0.000 0.852 209 N CB -0.153 38.332 38.487 -0.004 0.000 1.003 209 N HN 0.178 nan 8.380 nan 0.000 0.424 210 K N 0.262 120.653 120.400 -0.014 0.000 2.057 210 K HA -0.073 4.248 4.320 0.000 0.000 0.207 210 K C 1.846 178.440 176.600 -0.009 0.000 1.049 210 K CA 0.606 56.879 56.287 -0.022 0.000 0.931 210 K CB -0.266 32.208 32.500 -0.043 0.000 0.714 210 K HN 0.039 nan 8.250 nan 0.000 0.440 211 L N 1.631 122.853 121.223 -0.002 0.000 2.046 211 L HA -0.164 4.176 4.340 0.000 0.000 0.208 211 L C 2.071 178.948 176.870 0.012 0.000 1.077 211 L CA 1.814 56.658 54.840 0.007 0.000 0.747 211 L CB -0.397 41.669 42.059 0.011 0.000 0.896 211 L HN 0.204 nan 8.230 nan 0.000 0.432 212 E N -0.600 119.606 120.200 0.011 0.000 2.058 212 E HA -0.272 4.078 4.350 0.000 0.000 0.194 212 E C 2.207 178.823 176.600 0.027 0.000 0.997 212 E CA 1.799 58.208 56.400 0.015 0.000 0.801 212 E CB -0.145 29.561 29.700 0.011 0.000 0.746 212 E HN 0.492 nan 8.360 nan 0.000 0.450 213 I N 1.375 121.959 120.570 0.024 0.000 2.179 213 I HA -0.275 3.895 4.170 0.000 0.000 0.242 213 I C 2.432 178.593 176.117 0.073 0.000 1.088 213 I CA 1.255 62.578 61.300 0.038 0.000 1.357 213 I CB -0.354 37.651 38.000 0.009 0.000 1.051 213 I HN -0.025 nan 8.210 nan 0.000 0.409 214 K N 0.101 120.533 120.400 0.054 0.000 2.032 214 K HA -0.159 4.161 4.320 0.000 0.000 0.209 214 K C 2.115 178.783 176.600 0.113 0.000 1.048 214 K CA 2.094 58.433 56.287 0.086 0.000 0.927 214 K CB -0.629 31.898 32.500 0.044 0.000 0.712 214 K HN 0.323 nan 8.250 nan 0.000 0.441 215 T N 1.380 115.971 114.554 0.063 0.000 2.674 215 T HA -0.199 4.151 4.350 0.000 0.000 0.265 215 T C 1.901 176.628 174.700 0.045 0.000 1.039 215 T CA 1.815 63.939 62.100 0.040 0.000 1.150 215 T CB -0.191 68.687 68.868 0.016 0.000 0.864 215 T HN 0.438 nan 8.240 nan 0.000 0.427 216 Q N -0.163 119.672 119.800 0.059 0.000 2.061 216 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 216 Q C 2.146 178.189 176.000 0.072 0.000 0.984 216 Q CA 1.688 57.524 55.803 0.055 0.000 0.846 216 Q CB -0.382 28.393 28.738 0.062 0.000 0.902 216 Q HN 0.540 nan 8.270 nan 0.000 0.421 217 F N 1.539 121.485 119.950 -0.008 0.000 2.051 217 F HA -0.178 4.349 4.527 0.000 0.000 0.296 217 F C 2.142 177.939 175.800 -0.006 0.000 1.122 217 F CA 1.798 59.794 58.000 -0.006 0.000 1.201 217 F CB -0.234 38.761 39.000 -0.007 0.000 0.978 217 F HN 0.093 nan 8.300 nan 0.000 0.472 218 E N 0.714 120.892 120.200 -0.036 0.000 2.160 218 E HA -0.230 4.120 4.350 0.000 0.000 0.195 218 E C 2.191 178.688 176.600 -0.172 0.000 0.991 218 E CA 0.993 57.315 56.400 -0.131 0.000 0.810 218 E CB -0.453 29.264 29.700 0.028 0.000 0.742 218 E HN 0.474 nan 8.360 nan 0.000 0.466 219 K N 0.770 121.101 120.400 -0.115 0.000 2.007 219 K HA -0.116 4.204 4.320 0.000 0.000 0.206 219 K C 1.909 178.434 176.600 -0.125 0.000 1.047 219 K CA 1.107 57.340 56.287 -0.091 0.000 0.937 219 K CB 0.062 32.533 32.500 -0.048 0.000 0.718 219 K HN 0.075 nan 8.250 nan 0.000 0.438 220 E N 0.217 120.324 120.200 -0.155 0.000 2.152 220 E HA -0.121 4.229 4.350 0.000 0.000 0.192 220 E C 1.997 178.466 176.600 -0.217 0.000 0.983 220 E CA 0.595 56.905 56.400 -0.150 0.000 0.818 220 E CB 0.191 29.825 29.700 -0.110 0.000 0.758 220 E HN 0.060 nan 8.360 nan 0.000 0.467 221 K N 0.806 120.972 120.400 -0.390 0.000 2.097 221 K HA -0.112 4.208 4.320 0.000 0.000 0.205 221 K C 2.102 178.574 176.600 -0.213 0.000 1.050 221 K CA 0.517 56.567 56.287 -0.395 0.000 0.938 221 K CB -0.295 31.784 32.500 -0.701 0.000 0.718 221 K HN 0.114 nan 8.250 nan 0.000 0.442 222 L N 1.019 122.136 121.223 -0.177 0.000 2.027 222 L HA -0.079 4.261 4.340 0.000 0.000 0.206 222 L C 2.166 178.991 176.870 -0.075 0.000 1.074 222 L CA 2.107 56.887 54.840 -0.100 0.000 0.745 222 L CB -1.055 40.959 42.059 -0.075 0.000 0.898 222 L HN 0.132 nan 8.230 nan 0.000 0.433 223 A N -1.037 121.737 122.820 -0.077 0.000 1.917 223 A HA -0.343 3.977 4.320 0.000 0.000 0.219 223 A C 2.347 179.900 177.584 -0.052 0.000 1.182 223 A CA 2.248 54.252 52.037 -0.056 0.000 0.633 223 A CB -0.801 18.167 19.000 -0.054 0.000 0.819 223 A HN 0.684 nan 8.150 nan 0.000 0.448 224 Q N -0.937 118.823 119.800 -0.067 0.000 2.046 224 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 224 Q C 1.298 177.272 176.000 -0.043 0.000 0.975 224 Q CA 1.624 57.395 55.803 -0.054 0.000 0.836 224 Q CB -0.154 28.545 28.738 -0.065 0.000 0.896 224 Q HN 0.592 nan 8.270 nan 0.000 0.428 225 D N -0.043 120.327 120.400 -0.051 0.000 2.218 225 D HA -0.120 4.520 4.640 0.000 0.000 0.204 225 D C 1.847 178.132 176.300 -0.025 0.000 0.976 225 D CA 0.819 54.798 54.000 -0.035 0.000 0.853 225 D CB -0.013 40.765 40.800 -0.036 0.000 0.939 225 D HN 0.240 nan 8.370 nan 0.000 0.481 226 R N 0.026 120.510 120.500 -0.027 0.000 2.075 226 R HA 0.023 4.363 4.340 0.000 0.000 0.232 226 R C 2.432 178.722 176.300 -0.016 0.000 1.126 226 R CA 0.650 56.739 56.100 -0.019 0.000 0.963 226 R CB -0.080 30.208 30.300 -0.020 0.000 0.858 226 R HN 0.246 nan 8.270 nan 0.000 0.435 227 I N 0.752 121.311 120.570 -0.018 0.000 2.286 227 I HA -0.230 3.940 4.170 0.000 0.000 0.245 227 I C 2.193 178.304 176.117 -0.011 0.000 1.104 227 I CA 1.174 62.465 61.300 -0.014 0.000 1.397 227 I CB -0.254 37.737 38.000 -0.015 0.000 1.072 227 I HN 0.122 nan 8.210 nan 0.000 0.417 228 K N 0.328 120.720 120.400 -0.012 0.000 2.063 228 K HA -0.174 4.147 4.320 0.000 0.000 0.208 228 K C 2.199 178.795 176.600 -0.007 0.000 1.048 228 K CA 1.357 57.638 56.287 -0.009 0.000 0.928 228 K CB -0.103 32.391 32.500 -0.009 0.000 0.713 228 K HN 0.213 nan 8.250 nan 0.000 0.442 229 M N 1.017 120.612 119.600 -0.008 0.000 2.117 229 M HA -0.148 4.332 4.480 0.000 0.000 0.262 229 M C 2.021 178.317 176.300 -0.006 0.000 1.065 229 M CA 1.410 56.706 55.300 -0.006 0.000 1.114 229 M CB -0.563 32.033 32.600 -0.007 0.000 1.361 229 M HN -0.006 nan 8.290 nan 0.000 0.408 230 K N 0.637 121.033 120.400 -0.007 0.000 2.026 230 K HA -0.131 4.189 4.320 0.000 0.000 0.208 230 K C 1.631 178.228 176.600 -0.005 0.000 1.048 230 K CA 1.249 57.532 56.287 -0.006 0.000 0.929 230 K CB -0.549 31.947 32.500 -0.007 0.000 0.713 230 K HN 0.325 nan 8.250 nan 0.000 0.439 231 N N 1.029 119.726 118.700 -0.004 0.000 2.104 231 N HA -0.163 4.577 4.740 0.000 0.000 0.190 231 N C 1.786 177.295 175.510 -0.000 0.000 1.024 231 N CA 0.967 54.016 53.050 -0.002 0.000 0.853 231 N CB -0.216 38.270 38.487 -0.001 0.000 1.008 231 N HN 0.215 nan 8.380 nan 0.000 0.424 232 Q N 0.438 120.237 119.800 -0.001 0.000 2.084 232 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 232 Q C 2.132 178.131 176.000 -0.001 0.000 0.978 232 Q CA 0.671 56.474 55.803 -0.001 0.000 0.844 232 Q CB -0.612 28.125 28.738 -0.002 0.000 0.898 232 Q HN 0.287 nan 8.270 nan 0.000 0.426 233 L N 1.520 122.741 121.223 -0.002 0.000 2.017 233 L HA -0.183 4.157 4.340 0.000 0.000 0.208 233 L C 1.537 178.404 176.870 -0.004 0.000 1.073 233 L CA 1.951 56.789 54.840 -0.003 0.000 0.745 233 L CB -0.723 41.334 42.059 -0.004 0.000 0.894 233 L HN 0.079 nan 8.230 nan 0.000 0.432 234 D N -0.292 120.105 120.400 -0.005 0.000 2.123 234 D HA -0.167 4.473 4.640 0.000 0.000 0.196 234 D C 2.172 178.469 176.300 -0.005 0.000 0.992 234 D CA 1.578 55.573 54.000 -0.007 0.000 0.833 234 D CB -0.176 40.621 40.800 -0.005 0.000 0.954 234 D HN 0.497 nan 8.370 nan 0.000 0.455 235 A N 0.764 123.586 122.820 0.003 0.000 1.929 235 A HA -0.148 4.172 4.320 0.000 0.000 0.216 235 A C 1.931 179.525 177.584 0.016 0.000 1.176 235 A CA 1.139 53.184 52.037 0.014 0.000 0.628 235 A CB -0.343 18.667 19.000 0.016 0.000 0.816 235 A HN 0.108 nan 8.150 nan 0.000 0.444 236 N N 0.258 118.963 118.700 0.008 0.000 2.244 236 N HA -0.058 4.682 4.740 0.000 0.000 0.183 236 N C 1.525 177.040 175.510 0.009 0.000 1.016 236 N CA 1.191 54.247 53.050 0.011 0.000 0.866 236 N CB -0.442 38.048 38.487 0.005 0.000 0.980 236 N HN 0.567 nan 8.380 nan 0.000 0.430 237 I N 0.948 121.514 120.570 -0.007 0.000 2.179 237 I HA -0.269 3.901 4.170 0.000 0.000 0.242 237 I C 2.150 178.234 176.117 -0.055 0.000 1.088 237 I CA 1.004 62.290 61.300 -0.024 0.000 1.357 237 I CB -0.123 37.860 38.000 -0.028 0.000 1.051 237 I HN 0.049 nan 8.210 nan 0.000 0.409 238 Q N 0.321 120.082 119.800 -0.066 0.000 2.061 238 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 238 Q C 2.209 178.130 176.000 -0.131 0.000 0.984 238 Q CA 1.610 57.319 55.803 -0.157 0.000 0.846 238 Q CB -0.630 28.061 28.738 -0.079 0.000 0.902 238 Q HN 0.451 nan 8.270 nan 0.000 0.421 239 R N -0.078 120.467 120.500 0.074 0.000 2.081 239 R HA -0.127 4.213 4.340 0.000 0.000 0.235 239 R C 2.129 178.570 176.300 0.236 0.000 1.131 239 R CA 0.882 57.140 56.100 0.264 0.000 0.960 239 R CB -0.265 30.125 30.300 0.149 0.000 0.856 239 R HN 0.187 nan 8.270 nan 0.000 0.436 240 L N 1.583 122.860 121.223 0.091 0.000 2.093 240 L HA -0.136 4.204 4.340 0.000 0.000 0.208 240 L C 1.741 178.632 176.870 0.035 0.000 1.085 240 L CA 1.676 56.558 54.840 0.070 0.000 0.755 240 L CB -0.915 41.161 42.059 0.028 0.000 0.904 240 L HN 0.234 nan 8.230 nan 0.000 0.435 241 N N -0.744 117.922 118.700 -0.056 0.000 2.036 241 N HA -0.281 4.459 4.740 0.000 0.000 0.195 241 N C 1.976 177.445 175.510 -0.068 0.000 1.037 241 N CA 2.167 55.140 53.050 -0.129 0.000 0.855 241 N CB -0.418 37.881 38.487 -0.313 0.000 1.033 241 N HN 0.530 nan 8.380 nan 0.000 0.423 242 Y N 0.691 120.998 120.300 0.011 0.000 2.242 242 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 242 Y C 2.831 178.663 175.900 -0.114 0.000 1.137 242 Y CA 0.455 58.488 58.100 -0.112 0.000 1.181 242 Y CB -0.099 38.229 38.460 -0.221 0.000 0.989 242 Y HN 0.030 nan 8.280 nan 0.000 0.527 243 S N 0.424 116.252 115.700 0.214 0.000 2.365 243 S HA -0.217 4.253 4.470 0.000 0.000 0.225 243 S C 1.965 176.609 174.600 0.073 0.000 1.039 243 S CA 1.425 59.727 58.200 0.171 0.000 1.033 243 S CB -0.614 62.693 63.200 0.179 0.000 0.887 243 S HN 0.301 nan 8.310 nan 0.000 0.447 244 L N 2.339 123.593 121.223 0.051 0.000 1.990 244 L HA -0.166 4.174 4.340 0.000 0.000 0.213 244 L C 1.665 178.540 176.870 0.009 0.000 1.072 244 L CA 2.021 56.874 54.840 0.021 0.000 0.755 244 L CB -1.104 40.959 42.059 0.007 0.000 0.889 244 L HN 0.137 nan 8.230 nan 0.000 0.432 245 D N -0.419 119.987 120.400 0.011 0.000 2.104 245 D HA -0.198 4.442 4.640 0.000 0.000 0.194 245 D C 2.276 178.559 176.300 -0.027 0.000 0.994 245 D CA 2.048 56.046 54.000 -0.004 0.000 0.830 245 D CB -0.183 40.626 40.800 0.015 0.000 0.959 245 D HN 0.471 nan 8.370 nan 0.000 0.452 246 I N 0.809 121.351 120.570 -0.046 0.000 2.315 246 I HA -0.187 3.983 4.170 0.000 0.000 0.248 246 I C 2.456 178.562 176.117 -0.018 0.000 1.117 246 I CA 0.851 62.119 61.300 -0.053 0.000 1.404 246 I CB -0.241 37.708 38.000 -0.084 0.000 1.071 246 I HN -0.090 nan 8.210 nan 0.000 0.419 247 A N 1.157 123.976 122.820 -0.001 0.000 1.908 247 A HA -0.222 4.099 4.320 0.000 0.000 0.218 247 A C 2.134 179.712 177.584 -0.010 0.000 1.181 247 A CA 1.952 53.988 52.037 -0.001 0.000 0.627 247 A CB -0.660 18.344 19.000 0.006 0.000 0.818 247 A HN 0.406 nan 8.150 nan 0.000 0.445 248 N N 0.319 119.012 118.700 -0.011 0.000 2.106 248 N HA -0.102 4.638 4.740 0.000 0.000 0.188 248 N C 1.956 177.456 175.510 -0.016 0.000 1.029 248 N CA 1.600 54.642 53.050 -0.014 0.000 0.848 248 N CB -0.621 37.859 38.487 -0.012 0.000 1.007 248 N HN 0.443 nan 8.380 nan 0.000 0.423 249 A N 0.745 123.552 122.820 -0.020 0.000 1.978 249 A HA -0.011 4.309 4.320 0.000 0.000 0.220 249 A C 2.041 179.613 177.584 -0.020 0.000 1.170 249 A CA 1.914 53.937 52.037 -0.023 0.000 0.636 249 A CB -0.537 18.444 19.000 -0.032 0.000 0.810 249 A HN 0.331 nan 8.150 nan 0.000 0.448 250 A N -1.752 121.057 122.820 -0.018 0.000 2.275 250 A HA 0.438 4.758 4.320 0.000 0.000 0.212 250 A C 1.652 179.226 177.584 -0.017 0.000 1.201 250 A CA 1.029 53.056 52.037 -0.015 0.000 0.843 250 A CB -0.991 18.002 19.000 -0.011 0.000 0.873 250 A HN 1.886 nan 8.150 nan 0.000 0.492 251 G N -0.063 108.727 108.800 -0.018 0.000 2.249 251 G HA2 -0.203 3.757 3.960 0.000 0.000 0.273 251 G HA3 -0.203 3.757 3.960 0.000 0.000 0.273 251 G C -0.032 174.852 174.900 -0.027 0.000 1.036 251 G CA 0.347 45.435 45.100 -0.020 0.000 0.824 251 G HN 0.397 nan 8.290 nan 0.000 0.504 252 I N 0.444 120.997 120.570 -0.029 0.000 2.276 252 I HA 0.247 4.417 4.170 0.000 0.000 0.290 252 I C 1.044 177.137 176.117 -0.040 0.000 1.109 252 I CA -0.456 60.819 61.300 -0.041 0.000 1.229 252 I CB 0.928 38.905 38.000 -0.038 0.000 1.452 252 I HN -0.013 nan 8.210 nan 0.000 0.497 253 K N 3.786 124.159 120.400 -0.045 0.000 2.141 253 K HA 0.147 4.467 4.320 0.000 0.000 0.202 253 K C 0.665 177.237 176.600 -0.048 0.000 1.045 253 K CA 0.617 56.882 56.287 -0.037 0.000 0.971 253 K CB 0.372 32.854 32.500 -0.029 0.000 0.795 253 K HN 0.348 nan 8.250 nan 0.000 0.459 254 K N 1.552 121.908 120.400 -0.075 0.000 2.098 254 K HA 0.239 4.559 4.320 0.000 0.000 0.261 254 K C -2.571 173.932 176.600 -0.162 0.000 0.987 254 K CA -2.113 54.113 56.287 -0.101 0.000 0.916 254 K CB 0.850 33.282 32.500 -0.112 0.000 1.039 254 K HN -0.177 nan 8.250 nan 0.000 0.455 255 P HA -0.076 nan 4.420 nan 0.000 0.266 255 P C -0.648 176.416 177.300 -0.394 0.000 1.195 255 P CA -0.232 62.769 63.100 -0.165 0.000 0.768 255 P CB 0.511 32.187 31.700 -0.040 0.000 0.838 256 V N 4.922 124.692 119.914 -0.241 0.000 2.637 256 V HA 0.085 4.205 4.120 0.000 0.000 0.296 256 V C -0.253 175.739 176.094 -0.169 0.000 1.046 256 V CA 0.469 62.622 62.300 -0.244 0.000 1.066 256 V CB -0.681 31.093 31.823 -0.081 0.000 0.968 256 V HN 0.405 nan 8.190 nan 0.000 0.483 267 P HA 0.003 nan 4.420 nan 0.000 0.220 267 P C 0.194 177.430 177.300 -0.108 0.000 1.152 267 P CA 0.864 63.938 63.100 -0.042 0.000 0.812 267 P CB 0.514 32.191 31.700 -0.037 0.000 0.792 268 D N -0.686 119.615 120.400 -0.165 0.000 2.290 268 D HA 0.057 4.698 4.640 0.000 0.000 0.224 268 D C 0.177 176.068 176.300 -0.681 0.000 0.967 268 D CA 0.830 54.543 54.000 -0.478 0.000 0.893 268 D CB -0.092 40.351 40.800 -0.594 0.000 1.037 268 D HN 0.229 nan 8.370 nan 0.000 0.477 269 F N 1.138 121.104 119.950 0.025 0.000 2.434 269 F HA 0.263 4.790 4.527 0.000 0.000 0.367 269 F C 0.392 176.209 175.800 0.028 0.000 1.093 269 F CA -0.828 57.196 58.000 0.040 0.000 1.085 269 F CB 1.618 40.649 39.000 0.053 0.000 1.322 269 F HN -0.338 nan 8.300 nan 0.000 0.452 270 S N 3.248 119.026 115.700 0.130 0.000 2.537 270 S HA 0.237 4.707 4.470 0.000 0.000 0.286 270 S C 0.967 175.622 174.600 0.093 0.000 1.299 270 S CA -0.143 58.107 58.200 0.084 0.000 1.067 270 S CB 0.122 63.351 63.200 0.049 0.000 0.864 270 S HN 0.663 nan 8.310 nan 0.000 0.494 271 I N 2.065 122.676 120.570 0.068 0.000 4.338 271 I HA 0.215 4.385 4.170 0.000 0.000 0.329 271 I C 1.403 177.533 176.117 0.022 0.000 1.378 271 I CA -0.164 61.166 61.300 0.049 0.000 1.170 271 I CB 0.094 38.121 38.000 0.046 0.000 1.206 271 I HN 0.539 nan 8.210 nan 0.000 0.432 272 S N 1.625 117.338 115.700 0.021 0.000 2.442 272 S HA -0.109 4.361 4.470 0.000 0.000 0.236 272 S C 1.846 176.445 174.600 -0.002 0.000 1.007 272 S CA 0.939 59.143 58.200 0.008 0.000 0.965 272 S CB -0.517 62.695 63.200 0.019 0.000 0.773 272 S HN 0.488 nan 8.310 nan 0.000 0.504 273 L N 2.213 123.442 121.223 0.009 0.000 2.201 273 L HA 0.270 4.610 4.340 0.000 0.000 0.212 273 L C 1.102 177.965 176.870 -0.011 0.000 1.105 273 L CA 1.358 56.202 54.840 0.006 0.000 0.775 273 L CB -1.473 40.595 42.059 0.016 0.000 0.913 273 L HN 0.630 nan 8.230 nan 0.000 0.440 274 G N -2.584 106.207 108.800 -0.015 0.000 2.733 274 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 274 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 274 G C 0.670 175.563 174.900 -0.012 0.000 1.373 274 G CA -0.099 44.985 45.100 -0.026 0.000 0.838 274 G HN 0.680 nan 8.290 nan 0.000 0.588 275 A N 0.014 122.826 122.820 -0.014 0.000 1.933 275 A HA -0.002 4.318 4.320 0.000 0.000 0.218 275 A C 2.090 179.671 177.584 -0.006 0.000 1.175 275 A CA 2.546 54.579 52.037 -0.007 0.000 0.628 275 A CB -0.404 18.590 19.000 -0.010 0.000 0.814 275 A HN 0.790 nan 8.150 nan 0.000 0.444 276 D N -0.264 120.131 120.400 -0.009 0.000 2.092 276 D HA -0.105 4.535 4.640 0.000 0.000 0.193 276 D C 2.115 178.415 176.300 -0.001 0.000 0.994 276 D CA 1.693 55.690 54.000 -0.006 0.000 0.828 276 D CB -0.762 40.034 40.800 -0.007 0.000 0.963 276 D HN 0.423 nan 8.370 nan 0.000 0.450 277 G N 0.741 109.542 108.800 0.000 0.000 2.404 277 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 277 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 277 G C 1.856 176.760 174.900 0.007 0.000 1.174 277 G CA 0.269 45.372 45.100 0.005 0.000 0.780 277 G HN 0.251 nan 8.290 nan 0.000 0.537 278 I N 0.516 121.090 120.570 0.008 0.000 2.248 278 I HA -0.226 3.944 4.170 0.000 0.000 0.248 278 I C 2.703 178.824 176.117 0.006 0.000 1.107 278 I CA 1.440 62.747 61.300 0.011 0.000 1.373 278 I CB -0.209 37.802 38.000 0.017 0.000 1.055 278 I HN 0.269 nan 8.210 nan 0.000 0.418 279 E N 0.302 120.504 120.200 0.002 0.000 2.077 279 E HA -0.279 4.071 4.350 0.000 0.000 0.193 279 E C 2.235 178.834 176.600 -0.002 0.000 0.989 279 E CA 1.102 57.501 56.400 -0.002 0.000 0.800 279 E CB 0.058 29.756 29.700 -0.003 0.000 0.746 279 E HN 0.155 nan 8.360 nan 0.000 0.452 280 R N 1.233 121.733 120.500 0.000 0.000 2.075 280 R HA -0.031 4.309 4.340 0.000 0.000 0.226 280 R C 1.950 178.251 176.300 0.001 0.000 1.114 280 R CA 1.476 57.577 56.100 0.001 0.000 0.972 280 R CB -0.233 30.068 30.300 0.002 0.000 0.869 280 R HN -0.042 nan 8.270 nan 0.000 0.437 281 K N -0.109 120.293 120.400 0.004 0.000 2.020 281 K HA -0.178 4.142 4.320 0.000 0.000 0.212 281 K C 1.845 178.445 176.600 0.001 0.000 1.050 281 K CA 1.735 58.025 56.287 0.004 0.000 0.929 281 K CB -0.380 32.125 32.500 0.009 0.000 0.714 281 K HN 0.146 nan 8.250 nan 0.000 0.443 282 L N 2.202 123.425 121.223 -0.001 0.000 2.043 282 L HA -0.221 4.119 4.340 0.000 0.000 0.212 282 L C 2.060 178.924 176.870 -0.010 0.000 1.075 282 L CA 2.104 56.940 54.840 -0.007 0.000 0.752 282 L CB -0.648 41.405 42.059 -0.011 0.000 0.891 282 L HN 0.372 nan 8.230 nan 0.000 0.432 283 E N -1.095 119.100 120.200 -0.008 0.000 2.152 283 E HA -0.181 4.169 4.350 0.000 0.000 0.192 283 E C 2.195 178.791 176.600 -0.007 0.000 0.983 283 E CA 1.123 57.518 56.400 -0.009 0.000 0.818 283 E CB -0.420 29.275 29.700 -0.008 0.000 0.758 283 E HN 0.503 nan 8.360 nan 0.000 0.467 284 I N 2.040 122.607 120.570 -0.004 0.000 2.179 284 I HA -0.234 3.936 4.170 0.000 0.000 0.242 284 I C 2.354 178.469 176.117 -0.004 0.000 1.088 284 I CA 1.534 62.832 61.300 -0.003 0.000 1.357 284 I CB -0.824 37.175 38.000 -0.001 0.000 1.051 284 I HN 0.207 nan 8.210 nan 0.000 0.409 285 E N 1.051 121.248 120.200 -0.005 0.000 2.106 285 E HA -0.195 4.155 4.350 0.000 0.000 0.192 285 E C 2.129 178.723 176.600 -0.009 0.000 0.984 285 E CA 0.904 57.300 56.400 -0.006 0.000 0.806 285 E CB -0.090 29.607 29.700 -0.005 0.000 0.750 285 E HN 0.496 nan 8.360 nan 0.000 0.458 286 K N 0.493 120.886 120.400 -0.011 0.000 2.209 286 K HA -0.066 4.254 4.320 0.000 0.000 0.204 286 K C 2.012 178.606 176.600 -0.010 0.000 1.048 286 K CA 0.944 57.223 56.287 -0.013 0.000 0.940 286 K CB -0.004 32.486 32.500 -0.016 0.000 0.729 286 K HN 0.016 nan 8.250 nan 0.000 0.451 287 A N 1.083 123.897 122.820 -0.008 0.000 2.119 287 A HA 0.022 4.342 4.320 0.000 0.000 0.216 287 A C 0.884 178.464 177.584 -0.006 0.000 1.152 287 A CA 0.149 52.181 52.037 -0.007 0.000 0.708 287 A CB 0.069 19.066 19.000 -0.006 0.000 0.805 287 A HN 0.014 nan 8.150 nan 0.000 0.460 288 V N 1.110 121.021 119.914 -0.006 0.000 2.493 288 V HA 0.018 4.138 4.120 0.000 0.000 0.292 288 V C 1.456 177.546 176.094 -0.006 0.000 1.016 288 V CA 1.184 63.481 62.300 -0.005 0.000 1.097 288 V CB 0.772 32.592 31.823 -0.005 0.000 0.947 288 V HN 0.519 nan 8.190 nan 0.000 0.479 289 T N 2.568 117.119 114.554 -0.005 0.000 3.042 289 T HA 0.051 4.401 4.350 0.000 0.000 0.245 289 T C 0.390 175.087 174.700 -0.005 0.000 1.029 289 T CA 0.414 62.511 62.100 -0.005 0.000 1.120 289 T CB 0.087 68.953 68.868 -0.004 0.000 0.917 289 T HN 0.747 nan 8.240 nan 0.000 0.467 290 D N 1.374 121.772 120.400 -0.004 0.000 2.471 290 D HA 0.289 4.929 4.640 0.000 0.000 0.245 290 D C 1.282 177.580 176.300 -0.004 0.000 1.116 290 D CA -0.499 53.498 54.000 -0.004 0.000 0.853 290 D CB 1.500 42.299 40.800 -0.003 0.000 1.123 290 D HN -0.016 nan 8.370 nan 0.000 0.540 291 V N 2.582 122.493 119.914 -0.005 0.000 2.688 291 V HA -0.139 3.981 4.120 0.000 0.000 0.256 291 V C 2.136 178.228 176.094 -0.003 0.000 1.084 291 V CA 1.694 63.992 62.300 -0.004 0.000 1.103 291 V CB -1.275 30.544 31.823 -0.006 0.000 0.688 291 V HN 0.545 nan 8.190 nan 0.000 0.480 292 A N 1.551 124.370 122.820 -0.003 0.000 2.014 292 A HA -0.158 4.162 4.320 0.000 0.000 0.218 292 A C 2.257 179.840 177.584 -0.002 0.000 1.163 292 A CA 1.346 53.383 52.037 -0.001 0.000 0.652 292 A CB -0.428 18.572 19.000 0.001 0.000 0.808 292 A HN 0.815 nan 8.150 nan 0.000 0.449 293 E N 0.114 120.312 120.200 -0.003 0.000 2.118 293 E HA -0.151 4.199 4.350 0.000 0.000 0.195 293 E C 1.429 178.027 176.600 -0.004 0.000 0.992 293 E CA 1.460 57.858 56.400 -0.004 0.000 0.804 293 E CB -0.415 29.282 29.700 -0.004 0.000 0.741 293 E HN 0.537 nan 8.360 nan 0.000 0.458 294 L N 0.394 121.615 121.223 -0.003 0.000 2.607 294 L HA 0.188 4.528 4.340 0.000 0.000 0.228 294 L C 0.735 177.603 176.870 -0.003 0.000 1.123 294 L CA -0.260 54.578 54.840 -0.003 0.000 0.890 294 L CB 0.054 42.112 42.059 -0.002 0.000 1.103 294 L HN 0.161 nan 8.230 nan 0.000 0.468 295 N N 0.215 118.914 118.700 -0.002 0.000 2.569 295 N HA 0.142 4.882 4.740 0.000 0.000 0.254 295 N C 0.891 176.401 175.510 -0.001 0.000 1.004 295 N CA 0.074 53.123 53.050 -0.001 0.000 0.904 295 N CB 1.942 40.428 38.487 -0.001 0.000 1.165 295 N HN 0.066 nan 8.380 nan 0.000 0.513 296 G N 2.284 111.083 108.800 -0.002 0.000 2.446 296 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 296 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 296 G C 1.047 175.949 174.900 0.004 0.000 1.168 296 G CA 0.488 45.586 45.100 -0.003 0.000 0.771 296 G HN 0.646 nan 8.290 nan 0.000 0.551 297 E N 0.182 120.386 120.200 0.007 0.000 2.070 297 E HA -0.119 4.232 4.350 0.000 0.000 0.197 297 E C 2.648 179.258 176.600 0.016 0.000 1.004 297 E CA 0.895 57.303 56.400 0.013 0.000 0.805 297 E CB -0.238 29.469 29.700 0.011 0.000 0.744 297 E HN 0.471 nan 8.360 nan 0.000 0.451 298 L N 0.005 121.234 121.223 0.010 0.000 2.083 298 L HA -0.168 4.172 4.340 0.000 0.000 0.209 298 L C 2.840 179.721 176.870 0.018 0.000 1.083 298 L CA 1.078 55.924 54.840 0.010 0.000 0.752 298 L CB -0.261 41.800 42.059 0.003 0.000 0.899 298 L HN 0.054 nan 8.230 nan 0.000 0.433 299 R N -0.330 120.180 120.500 0.017 0.000 2.096 299 R HA -0.127 4.213 4.340 0.000 0.000 0.235 299 R C 2.018 178.351 176.300 0.053 0.000 1.127 299 R CA 1.324 57.438 56.100 0.024 0.000 0.968 299 R CB -0.223 30.080 30.300 0.004 0.000 0.861 299 R HN 0.415 nan 8.270 nan 0.000 0.440 300 N N 0.343 119.074 118.700 0.053 0.000 2.250 300 N HA -0.076 4.664 4.740 0.000 0.000 0.181 300 N C 1.602 177.185 175.510 0.121 0.000 1.017 300 N CA 0.936 54.046 53.050 0.099 0.000 0.866 300 N CB -0.131 38.397 38.487 0.069 0.000 0.985 300 N HN 0.102 nan 8.380 nan 0.000 0.429 301 R N 0.560 121.101 120.500 0.068 0.000 2.105 301 R HA -0.056 4.284 4.340 0.000 0.000 0.239 301 R C 2.013 178.339 176.300 0.043 0.000 1.135 301 R CA 1.039 57.166 56.100 0.045 0.000 0.967 301 R CB -0.007 30.303 30.300 0.017 0.000 0.861 301 R HN 0.154 nan 8.270 nan 0.000 0.442 302 Q N -0.565 119.268 119.800 0.055 0.000 2.084 302 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 302 Q C 1.721 177.776 176.000 0.091 0.000 0.978 302 Q CA 1.586 57.421 55.803 0.054 0.000 0.844 302 Q CB -0.366 28.404 28.738 0.053 0.000 0.898 302 Q HN 0.406 nan 8.270 nan 0.000 0.426 303 Y N 0.723 121.021 120.300 -0.004 0.000 2.145 303 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 303 Y C 2.097 177.999 175.900 0.003 0.000 1.145 303 Y CA 1.544 59.643 58.100 -0.000 0.000 1.148 303 Y CB -0.567 37.893 38.460 0.001 0.000 0.981 303 Y HN 0.175 nan 8.280 nan 0.000 0.507 304 L N -0.430 120.785 121.223 -0.014 0.000 2.043 304 L HA -0.189 4.151 4.340 0.000 0.000 0.212 304 L C 2.290 179.099 176.870 -0.102 0.000 1.075 304 L CA 1.846 56.630 54.840 -0.094 0.000 0.752 304 L CB -1.096 40.964 42.059 0.001 0.000 0.891 304 L HN 0.154 nan 8.230 nan 0.000 0.432 305 V N -0.404 119.478 119.914 -0.053 0.000 2.343 305 V HA -0.300 3.820 4.120 0.000 0.000 0.247 305 V C 2.548 178.601 176.094 -0.068 0.000 1.051 305 V CA 2.062 64.334 62.300 -0.047 0.000 1.036 305 V CB -0.585 31.220 31.823 -0.030 0.000 0.654 305 V HN 0.512 nan 8.190 nan 0.000 0.451 306 E N -0.672 119.478 120.200 -0.083 0.000 2.077 306 E HA -0.227 4.123 4.350 0.000 0.000 0.193 306 E C 2.434 178.947 176.600 -0.146 0.000 0.989 306 E CA 1.109 57.455 56.400 -0.090 0.000 0.800 306 E CB -0.088 29.580 29.700 -0.054 0.000 0.746 306 E HN 0.524 nan 8.360 nan 0.000 0.452 307 Q N 0.156 119.798 119.800 -0.263 0.000 2.079 307 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 307 Q C 2.370 178.289 176.000 -0.136 0.000 0.974 307 Q CA 1.034 56.681 55.803 -0.259 0.000 0.840 307 Q CB -0.253 28.242 28.738 -0.406 0.000 0.898 307 Q HN 0.358 nan 8.270 nan 0.000 0.430 308 L N 0.195 121.355 121.223 -0.105 0.000 2.093 308 L HA -0.151 4.189 4.340 0.000 0.000 0.208 308 L C 2.345 179.191 176.870 -0.041 0.000 1.085 308 L CA 1.288 56.095 54.840 -0.055 0.000 0.755 308 L CB -0.568 41.472 42.059 -0.031 0.000 0.904 308 L HN 0.185 nan 8.230 nan 0.000 0.435 309 T N -0.665 113.862 114.554 -0.046 0.000 2.777 309 T HA -0.173 4.177 4.350 0.000 0.000 0.266 309 T C 1.860 176.542 174.700 -0.030 0.000 1.040 309 T CA 1.153 63.235 62.100 -0.031 0.000 1.141 309 T CB -0.068 68.783 68.868 -0.029 0.000 0.868 309 T HN 0.277 nan 8.240 nan 0.000 0.444 310 K N 1.115 121.490 120.400 -0.042 0.000 2.288 310 K HA 0.229 4.549 4.320 0.000 0.000 0.201 310 K C 1.051 177.633 176.600 -0.029 0.000 1.048 310 K CA 0.089 56.355 56.287 -0.035 0.000 0.956 310 K CB -0.012 32.462 32.500 -0.044 0.000 0.746 310 K HN 0.274 nan 8.250 nan 0.000 0.461 311 A N 1.817 124.618 122.820 -0.031 0.000 2.425 311 A HA 0.190 4.510 4.320 0.000 0.000 0.249 311 A C -0.521 177.056 177.584 -0.012 0.000 1.084 311 A CA -0.033 51.990 52.037 -0.022 0.000 0.781 311 A CB 0.112 19.099 19.000 -0.020 0.000 1.019 311 A HN 0.283 nan 8.150 nan 0.000 0.490 312 N N -0.015 118.679 118.700 -0.010 0.000 2.265 312 N HA 0.618 5.358 4.740 0.000 0.000 0.300 312 N C -1.323 174.186 175.510 -0.001 0.000 1.148 312 N CA -0.704 52.343 53.050 -0.005 0.000 0.772 312 N CB 1.659 40.142 38.487 -0.008 0.000 1.434 312 N HN 0.476 nan 8.380 nan 0.000 0.481 313 I N 1.715 122.289 120.570 0.005 0.000 2.433 313 I HA 0.377 4.547 4.170 0.000 0.000 0.292 313 I C -0.545 175.572 176.117 0.001 0.000 1.001 313 I CA -0.624 60.682 61.300 0.011 0.000 1.119 313 I CB 1.193 39.215 38.000 0.036 0.000 1.289 313 I HN 0.693 nan 8.210 nan 0.000 0.438 314 N N 3.537 122.230 118.700 -0.011 0.000 2.629 314 N HA 0.340 5.080 4.740 0.000 0.000 0.279 314 N C -1.277 174.222 175.510 -0.017 0.000 1.344 314 N CA -0.787 52.255 53.050 -0.014 0.000 0.789 314 N CB 1.739 40.214 38.487 -0.019 0.000 1.508 314 N HN 0.294 nan 8.380 nan 0.000 0.516 315 D N 1.224 121.613 120.400 -0.018 0.000 2.357 315 D HA 0.106 4.746 4.640 0.000 0.000 0.265 315 D C -0.181 176.105 176.300 -0.024 0.000 1.334 315 D CA 0.221 54.210 54.000 -0.018 0.000 0.984 315 D CB 0.581 41.367 40.800 -0.024 0.000 1.077 315 D HN 0.175 nan 8.370 nan 0.000 0.514 316 V N 3.277 123.183 119.914 -0.013 0.000 2.498 316 V HA 0.115 4.235 4.120 0.000 0.000 0.279 316 V C 0.590 176.702 176.094 0.029 0.000 1.048 316 V CA -0.599 61.691 62.300 -0.018 0.000 0.967 316 V CB 1.417 33.199 31.823 -0.069 0.000 0.988 316 V HN 0.354 nan 8.190 nan 0.000 0.473 317 N N 3.333 122.032 118.700 -0.002 0.000 2.443 317 N HA 0.793 5.533 4.740 0.000 0.000 0.295 317 N C -0.954 174.579 175.510 0.039 0.000 1.076 317 N CA -0.445 52.577 53.050 -0.046 0.000 0.919 317 N CB 1.276 39.714 38.487 -0.083 0.000 1.176 317 N HN 0.570 nan 8.380 nan 0.000 0.487 318 F N -1.568 118.276 119.950 -0.177 0.000 2.773 318 F HA 0.573 5.100 4.527 0.000 0.000 0.314 318 F C -1.461 174.235 175.800 -0.174 0.000 1.160 318 F CA -0.945 56.937 58.000 -0.196 0.000 0.920 318 F CB 1.115 39.900 39.000 -0.359 0.000 1.323 318 F HN 0.121 nan 8.300 nan 0.000 0.457 319 T N 2.148 116.701 114.554 -0.002 0.000 2.812 319 T HA 0.394 4.744 4.350 0.000 0.000 0.282 319 T C -2.429 172.217 174.700 -0.090 0.000 0.990 319 T CA -1.305 60.601 62.100 -0.323 0.000 0.960 319 T CB 1.930 70.421 68.868 -0.628 0.000 0.948 319 T HN 0.516 nan 8.240 nan 0.000 0.438 320 P HA 0.161 nan 4.420 nan 0.000 0.256 320 P C -0.475 176.893 177.300 0.114 0.000 1.335 320 P CA 0.094 63.336 63.100 0.236 0.000 0.808 320 P CB -0.542 31.322 31.700 0.273 0.000 1.305 321 F N -2.384 117.526 119.950 -0.066 0.000 2.779 321 F HA 0.799 5.327 4.527 0.000 0.000 0.316 321 F C -1.388 174.307 175.800 -0.175 0.000 1.164 321 F CA -2.096 55.839 58.000 -0.108 0.000 0.924 321 F CB 0.864 39.639 39.000 -0.375 0.000 1.348 321 F HN -0.411 nan 8.300 nan 0.000 0.467 322 K N 0.665 121.184 120.400 0.197 0.000 2.443 322 K HA 0.467 4.788 4.320 0.000 0.000 0.252 322 K C -2.243 174.480 176.600 0.205 0.000 0.933 322 K CA -0.488 55.858 56.287 0.099 0.000 0.792 322 K CB 1.094 33.595 32.500 0.001 0.000 1.185 322 K HN 0.734 nan 8.250 nan 0.000 0.425 323 Y N 3.664 124.124 120.300 0.266 0.000 2.402 323 Y HA 0.014 4.564 4.550 0.000 0.000 0.333 323 Y C 1.362 177.307 175.900 0.075 0.000 1.076 323 Y CA -0.208 57.988 58.100 0.161 0.000 1.299 323 Y CB 1.316 39.870 38.460 0.155 0.000 1.197 323 Y HN 0.611 nan 8.280 nan 0.000 0.517 324 Q N 2.435 122.386 119.800 0.253 0.000 2.250 324 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 324 Q C -0.570 175.498 176.000 0.115 0.000 0.941 324 Q CA 0.570 56.454 55.803 0.135 0.000 0.872 324 Q CB 0.547 29.352 28.738 0.113 0.000 0.965 324 Q HN 0.528 nan 8.270 nan 0.000 0.480 325 L N 0.878 122.174 121.223 0.123 0.000 2.482 325 L HA 0.272 4.612 4.340 0.000 0.000 0.269 325 L C -0.532 176.236 176.870 -0.171 0.000 0.967 325 L CA -0.450 54.396 54.840 0.010 0.000 0.851 325 L CB 1.787 43.862 42.059 0.026 0.000 1.242 325 L HN -0.014 nan 8.230 nan 0.000 0.404 326 S N 4.210 119.680 115.700 -0.384 0.000 2.593 326 S HA 0.568 5.038 4.470 0.000 0.000 0.269 326 S C -2.486 171.873 174.600 -0.402 0.000 1.334 326 S CA -0.973 56.720 58.200 -0.845 0.000 1.015 326 S CB 0.127 62.959 63.200 -0.613 0.000 0.912 326 S HN 0.586 nan 8.310 nan 0.000 0.541 327 P HA 0.067 nan 4.420 nan 0.000 0.256 327 P C -0.012 177.256 177.300 -0.054 0.000 1.173 327 P CA 0.190 63.227 63.100 -0.105 0.000 0.768 327 P CB -0.031 31.650 31.700 -0.033 0.000 0.758 328 S N 3.652 119.343 115.700 -0.014 0.000 2.576 328 S HA 0.219 4.690 4.470 0.000 0.000 0.276 328 S C -0.024 174.595 174.600 0.033 0.000 1.339 328 S CA -0.767 57.437 58.200 0.008 0.000 1.039 328 S CB 0.373 63.589 63.200 0.026 0.000 0.902 328 S HN 0.354 nan 8.310 nan 0.000 0.516 329 L N 3.817 125.060 121.223 0.034 0.000 2.259 329 L HA 0.494 4.834 4.340 0.000 0.000 0.288 329 L C -1.927 174.978 176.870 0.059 0.000 1.051 329 L CA -1.497 53.373 54.840 0.050 0.000 0.824 329 L CB 0.455 42.540 42.059 0.042 0.000 1.206 329 L HN 0.656 nan 8.230 nan 0.000 0.429 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.152 63.100 0.087 0.000 0.800 330 P CB 0.000 31.777 31.700 0.129 0.000 0.726