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_H 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 0.000 176.506 176.519 -0.021 0.000 1.175 65 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 65 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 66 T N 2.188 116.638 114.554 -0.174 0.000 2.840 66 T HA 0.454 4.804 4.350 0.000 0.000 0.287 66 T C -0.555 174.132 174.700 -0.022 0.000 0.991 66 T CA -0.379 61.634 62.100 -0.145 0.000 0.964 66 T CB 1.946 70.669 68.868 -0.240 0.000 0.954 66 T HN 0.103 nan 8.240 nan 0.000 0.438 67 S N 2.378 118.113 115.700 0.059 0.000 2.508 67 S HA 0.808 5.278 4.470 0.000 0.000 0.284 67 S C -0.309 174.353 174.600 0.104 0.000 1.192 67 S CA -0.532 57.725 58.200 0.095 0.000 1.070 67 S CB 0.458 63.749 63.200 0.151 0.000 1.004 67 S HN 0.913 nan 8.310 nan 0.000 0.493 68 A N 2.963 125.826 122.820 0.071 0.000 2.413 68 A HA 0.943 5.263 4.320 0.000 0.000 0.307 68 A C -0.640 176.979 177.584 0.058 0.000 1.087 68 A CA -0.552 51.530 52.037 0.075 0.000 0.750 68 A CB 1.597 20.625 19.000 0.045 0.000 1.296 68 A HN 1.402 nan 8.150 nan 0.000 0.423 69 A N 0.638 123.506 122.820 0.079 0.000 2.449 69 A HA 0.698 5.018 4.320 0.000 0.000 0.302 69 A C -1.103 176.542 177.584 0.102 0.000 1.048 69 A CA -0.452 51.624 52.037 0.065 0.000 0.708 69 A CB 1.414 20.475 19.000 0.101 0.000 1.274 69 A HN 1.336 nan 8.150 nan 0.000 0.410 70 V N 1.661 121.649 119.914 0.124 0.000 2.435 70 V HA 0.658 4.778 4.120 0.000 0.000 0.290 70 V C -0.353 175.872 176.094 0.219 0.000 1.030 70 V CA -0.589 61.804 62.300 0.155 0.000 0.881 70 V CB 1.341 33.244 31.823 0.133 0.000 0.983 70 V HN 0.698 nan 8.190 nan 0.000 0.445 71 V N 3.517 123.555 119.914 0.207 0.000 2.709 71 V HA 0.716 4.836 4.120 0.000 0.000 0.308 71 V C -0.227 176.066 176.094 0.331 0.000 1.062 71 V CA -0.054 62.345 62.300 0.165 0.000 0.901 71 V CB 2.594 34.353 31.823 -0.107 0.000 1.003 71 V HN 1.011 nan 8.190 nan 0.000 0.425 72 T N 6.348 121.062 114.554 0.266 0.000 2.906 72 T HA 0.610 4.960 4.350 0.000 0.000 0.295 72 T C -2.950 171.634 174.700 -0.193 0.000 1.075 72 T CA -1.924 60.188 62.100 0.020 0.000 1.005 72 T CB 2.334 71.269 68.868 0.110 0.000 1.136 72 T HN 0.386 nan 8.240 nan 0.000 0.498 73 P HA 0.163 nan 4.420 nan 0.000 0.265 73 P C -2.473 174.738 177.300 -0.148 0.000 1.187 73 P CA -0.784 62.043 63.100 -0.456 0.000 0.766 73 P CB -0.200 31.217 31.700 -0.473 0.000 0.820 74 P HA 0.040 nan 4.420 nan 0.000 0.272 74 P C -0.396 176.807 177.300 -0.163 0.000 1.223 74 P CA 0.241 63.298 63.100 -0.072 0.000 0.784 74 P CB 0.787 32.489 31.700 0.004 0.000 0.923 75 E N 2.546 122.694 120.200 -0.088 0.000 2.283 75 E HA 0.176 4.526 4.350 0.000 0.000 0.271 75 E C -1.771 174.789 176.600 -0.067 0.000 1.031 75 E CA -1.834 54.511 56.400 -0.093 0.000 0.868 75 E CB 0.113 29.782 29.700 -0.052 0.000 1.094 75 E HN 0.293 nan 8.360 nan 0.000 0.401 76 P HA -0.176 nan 4.420 nan 0.000 0.218 76 P C 1.533 178.875 177.300 0.070 0.000 1.146 76 P CA 1.024 64.108 63.100 -0.027 0.000 0.813 76 P CB -0.030 31.645 31.700 -0.042 0.000 0.778 77 V N -1.876 118.063 119.914 0.042 0.000 2.546 77 V HA -0.285 3.835 4.120 0.000 0.000 0.254 77 V C 1.853 177.998 176.094 0.085 0.000 1.076 77 V CA 1.736 64.067 62.300 0.051 0.000 1.087 77 V CB -1.911 29.927 31.823 0.025 0.000 0.674 77 V HN 0.189 nan 8.190 nan 0.000 0.470 78 Q N -1.722 118.160 119.800 0.137 0.000 2.451 78 Q HA 0.041 4.381 4.340 0.000 0.000 0.206 78 Q C 1.791 177.944 176.000 0.255 0.000 0.947 78 Q CA 0.771 56.680 55.803 0.177 0.000 0.937 78 Q CB -0.030 28.830 28.738 0.203 0.000 1.025 78 Q HN 0.829 nan 8.270 nan 0.000 0.511 79 W N 0.738 121.994 121.300 -0.074 0.000 3.278 79 W HA 0.031 4.691 4.660 0.000 0.000 0.308 79 W C 1.549 177.999 176.519 -0.115 0.000 1.253 79 W CA 0.081 57.355 57.345 -0.119 0.000 1.759 79 W CB 0.736 30.141 29.460 -0.091 0.000 1.093 79 W HN 0.268 nan 8.180 nan 0.000 0.648 80 Q N 1.313 121.155 119.800 0.070 0.000 2.077 80 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 80 Q C 1.903 177.851 176.000 -0.086 0.000 0.989 80 Q CA 1.916 57.723 55.803 0.008 0.000 0.853 80 Q CB -0.442 28.303 28.738 0.011 0.000 0.907 80 Q HN 0.030 nan 8.270 nan 0.000 0.418 81 E N -0.075 120.046 120.200 -0.131 0.000 2.070 81 E HA -0.185 4.165 4.350 0.000 0.000 0.197 81 E C 2.109 178.518 176.600 -0.319 0.000 1.004 81 E CA 1.339 57.628 56.400 -0.185 0.000 0.805 81 E CB -0.389 29.213 29.700 -0.162 0.000 0.744 81 E HN 0.431 nan 8.360 nan 0.000 0.451 82 L N 0.424 121.344 121.223 -0.505 0.000 2.046 82 L HA -0.200 4.140 4.340 0.000 0.000 0.208 82 L C 2.491 178.867 176.870 -0.823 0.000 1.077 82 L CA 1.180 55.505 54.840 -0.858 0.000 0.747 82 L CB -0.238 41.070 42.059 -1.253 0.000 0.896 82 L HN 0.070 nan 8.230 nan 0.000 0.432 83 E N 0.061 120.056 120.200 -0.341 0.000 2.150 83 E HA -0.186 4.164 4.350 0.000 0.000 0.193 83 E C 2.137 178.702 176.600 -0.059 0.000 0.985 83 E CA 0.971 57.346 56.400 -0.040 0.000 0.814 83 E CB 0.133 29.894 29.700 0.102 0.000 0.752 83 E HN 0.219 nan 8.360 nan 0.000 0.466 84 K N -0.548 119.780 120.400 -0.120 0.000 2.032 84 K HA -0.123 4.197 4.320 0.000 0.000 0.209 84 K C 2.124 178.663 176.600 -0.101 0.000 1.048 84 K CA 1.785 58.020 56.287 -0.086 0.000 0.927 84 K CB -0.278 32.167 32.500 -0.091 0.000 0.712 84 K HN 0.213 nan 8.250 nan 0.000 0.441 85 T N 0.935 115.360 114.554 -0.215 0.000 2.746 85 T HA -0.099 4.251 4.350 0.000 0.000 0.267 85 T C 1.709 176.364 174.700 -0.074 0.000 1.039 85 T CA 1.207 63.185 62.100 -0.204 0.000 1.142 85 T CB -0.410 68.253 68.868 -0.341 0.000 0.866 85 T HN 0.191 nan 8.240 nan 0.000 0.444 86 F N 1.375 121.293 119.950 -0.053 0.000 2.451 86 F HA -0.079 4.448 4.527 0.000 0.000 0.299 86 F C 2.658 178.445 175.800 -0.021 0.000 1.101 86 F CA 0.315 58.294 58.000 -0.035 0.000 1.436 86 F CB -0.402 38.583 39.000 -0.026 0.000 1.074 86 F HN 0.152 nan 8.300 nan 0.000 0.553 87 T N -0.874 113.771 114.554 0.151 0.000 3.010 87 T HA -0.054 4.296 4.350 0.000 0.000 0.252 87 T C 1.761 176.493 174.700 0.054 0.000 1.047 87 T CA 0.458 62.611 62.100 0.089 0.000 1.140 87 T CB 0.025 68.932 68.868 0.064 0.000 0.885 87 T HN 0.083 nan 8.240 nan 0.000 0.464 88 K N 1.042 121.463 120.400 0.035 0.000 2.089 88 K HA -0.048 4.272 4.320 0.000 0.000 0.210 88 K C 2.013 178.630 176.600 0.029 0.000 1.048 88 K CA 1.269 57.568 56.287 0.020 0.000 0.926 88 K CB -0.287 32.213 32.500 0.001 0.000 0.714 88 K HN 0.290 nan 8.250 nan 0.000 0.448 89 L N -0.192 121.064 121.223 0.055 0.000 2.109 89 L HA -0.086 4.254 4.340 0.000 0.000 0.207 89 L C 2.570 179.464 176.870 0.041 0.000 1.086 89 L CA 0.828 55.700 54.840 0.053 0.000 0.760 89 L CB -0.351 41.764 42.059 0.094 0.000 0.910 89 L HN 0.164 nan 8.230 nan 0.000 0.437 90 R N 0.377 120.907 120.500 0.051 0.000 2.105 90 R HA -0.137 4.204 4.340 0.000 0.000 0.239 90 R C 2.149 178.463 176.300 0.024 0.000 1.135 90 R CA 1.323 57.442 56.100 0.032 0.000 0.967 90 R CB -0.231 30.093 30.300 0.039 0.000 0.861 90 R HN 0.107 nan 8.270 nan 0.000 0.442 91 V N 0.601 120.530 119.914 0.025 0.000 2.407 91 V HA -0.173 3.947 4.120 0.000 0.000 0.248 91 V C 1.511 177.612 176.094 0.012 0.000 1.055 91 V CA 1.081 63.394 62.300 0.021 0.000 1.049 91 V CB -0.323 31.513 31.823 0.022 0.000 0.662 91 V HN 0.269 nan 8.190 nan 0.000 0.455 92 L N 0.353 121.578 121.223 0.003 0.000 2.682 92 L HA 0.198 4.538 4.340 0.000 0.000 0.240 92 L C 0.913 177.783 176.870 0.000 0.000 1.178 92 L CA 0.879 55.710 54.840 -0.015 0.000 0.970 92 L CB -1.669 40.376 42.059 -0.025 0.000 1.179 92 L HN 0.507 nan 8.230 nan 0.000 0.435 93 D N -0.703 119.703 120.400 0.011 0.000 3.041 93 D HA -0.253 4.387 4.640 0.000 0.000 0.220 93 D C -0.003 176.305 176.300 0.014 0.000 1.157 93 D CA 0.656 54.666 54.000 0.016 0.000 0.876 93 D CB -1.034 39.781 40.800 0.025 0.000 1.107 93 D HN 0.208 nan 8.370 nan 0.000 0.422 94 L N 1.021 122.250 121.223 0.010 0.000 2.324 94 L HA 0.321 4.661 4.340 0.000 0.000 0.274 94 L C -0.450 176.413 176.870 -0.011 0.000 1.012 94 L CA -0.629 54.213 54.840 0.003 0.000 0.859 94 L CB 0.969 43.036 42.059 0.013 0.000 1.224 94 L HN -0.056 nan 8.230 nan 0.000 0.429 95 D N 5.404 125.784 120.400 -0.034 0.000 2.365 95 D HA 0.304 4.944 4.640 0.000 0.000 0.237 95 D C -0.427 175.798 176.300 -0.125 0.000 1.190 95 D CA -0.024 53.937 54.000 -0.066 0.000 0.867 95 D CB 1.402 42.167 40.800 -0.058 0.000 1.050 95 D HN 0.186 nan 8.370 nan 0.000 0.491 96 I N 2.685 123.128 120.570 -0.211 0.000 2.545 96 I HA 0.310 4.481 4.170 0.000 0.000 0.292 96 I C 0.152 175.748 176.117 -0.869 0.000 1.040 96 I CA -0.687 60.390 61.300 -0.373 0.000 1.068 96 I CB 1.992 39.859 38.000 -0.221 0.000 1.251 96 I HN 0.056 nan 8.210 nan 0.000 0.424 97 K N 5.459 125.433 120.400 -0.710 0.000 2.375 97 K HA 0.702 5.022 4.320 0.000 0.000 0.249 97 K C -1.074 175.305 176.600 -0.368 0.000 0.942 97 K CA -0.564 55.279 56.287 -0.740 0.000 0.806 97 K CB 2.846 35.168 32.500 -0.295 0.000 1.227 97 K HN 0.398 nan 8.250 nan 0.000 0.430 98 I N 2.089 122.658 120.570 -0.001 0.000 2.359 98 I HA 0.118 4.288 4.170 0.000 0.000 0.284 98 I C -0.613 175.716 176.117 0.353 0.000 1.018 98 I CA -0.687 60.778 61.300 0.274 0.000 1.173 98 I CB 1.403 39.624 38.000 0.368 0.000 1.326 98 I HN 0.590 nan 8.210 nan 0.000 0.462 99 D N 5.161 125.649 120.400 0.146 0.000 2.401 99 D HA 0.076 4.716 4.640 0.000 0.000 0.254 99 D C 1.419 177.699 176.300 -0.034 0.000 1.192 99 D CA 0.102 54.117 54.000 0.026 0.000 0.885 99 D CB 0.954 41.751 40.800 -0.006 0.000 1.147 99 D HN 0.368 nan 8.370 nan 0.000 0.478 100 R N 1.810 122.088 120.500 -0.371 0.000 2.119 100 R HA -0.156 4.184 4.340 0.000 0.000 0.246 100 R C 1.742 177.920 176.300 -0.203 0.000 1.146 100 R CA 1.900 57.611 56.100 -0.649 0.000 0.962 100 R CB -0.336 29.428 30.300 -0.894 0.000 0.863 100 R HN 0.513 nan 8.270 nan 0.000 0.442 101 T N 0.463 114.946 114.554 -0.118 0.000 2.857 101 T HA -0.074 4.276 4.350 0.000 0.000 0.266 101 T C 1.496 176.270 174.700 0.124 0.000 1.048 101 T CA 1.047 63.146 62.100 -0.002 0.000 1.139 101 T CB -0.012 68.836 68.868 -0.033 0.000 0.874 101 T HN 0.374 nan 8.240 nan 0.000 0.455 102 E N 1.125 121.380 120.200 0.093 0.000 2.107 102 E HA 0.018 4.369 4.350 0.000 0.000 0.191 102 E C 2.590 179.294 176.600 0.173 0.000 0.982 102 E CA 0.793 57.265 56.400 0.121 0.000 0.809 102 E CB -0.173 29.580 29.700 0.088 0.000 0.756 102 E HN 0.456 nan 8.360 nan 0.000 0.459 103 A N 1.270 124.225 122.820 0.225 0.000 1.877 103 A HA -0.210 4.110 4.320 0.000 0.000 0.216 103 A C 1.996 179.762 177.584 0.303 0.000 1.186 103 A CA 1.240 53.467 52.037 0.316 0.000 0.620 103 A CB -0.818 18.487 19.000 0.508 0.000 0.822 103 A HN 0.358 nan 8.150 nan 0.000 0.443 104 F N 1.262 121.292 119.950 0.134 0.000 2.095 104 F HA -0.210 4.317 4.527 0.000 0.000 0.298 104 F C 2.098 177.951 175.800 0.089 0.000 1.104 104 F CA 2.163 60.228 58.000 0.107 0.000 1.232 104 F CB -0.409 38.613 39.000 0.037 0.000 0.987 104 F HN 0.291 nan 8.300 nan 0.000 0.475 105 N N 0.349 119.176 118.700 0.212 0.000 2.223 105 N HA -0.197 4.543 4.740 0.000 0.000 0.185 105 N C 1.803 177.277 175.510 -0.059 0.000 1.016 105 N CA 1.125 54.198 53.050 0.038 0.000 0.863 105 N CB -0.187 38.376 38.487 0.127 0.000 0.983 105 N HN 0.290 nan 8.380 nan 0.000 0.429 106 L N 0.506 121.743 121.223 0.022 0.000 2.072 106 L HA -0.045 4.295 4.340 0.000 0.000 0.205 106 L C 1.950 178.798 176.870 -0.036 0.000 1.079 106 L CA 1.263 56.110 54.840 0.011 0.000 0.752 106 L CB -0.769 41.334 42.059 0.072 0.000 0.906 106 L HN 0.059 nan 8.230 nan 0.000 0.436 107 F N -0.151 119.691 119.950 -0.181 0.000 2.095 107 F HA -0.258 4.269 4.527 0.000 0.000 0.298 107 F C 2.179 177.779 175.800 -0.333 0.000 1.104 107 F CA 1.788 59.653 58.000 -0.226 0.000 1.232 107 F CB -0.160 38.717 39.000 -0.205 0.000 0.987 107 F HN 0.028 nan 8.300 nan 0.000 0.475 108 I N 0.846 121.123 120.570 -0.489 0.000 2.226 108 I HA -0.282 3.888 4.170 0.000 0.000 0.245 108 I C 2.442 178.299 176.117 -0.433 0.000 1.100 108 I CA 1.536 62.410 61.300 -0.710 0.000 1.374 108 I CB -1.346 35.976 38.000 -1.130 0.000 1.057 108 I HN 0.275 nan 8.210 nan 0.000 0.413 109 K N 1.449 121.673 120.400 -0.294 0.000 2.057 109 K HA -0.196 4.124 4.320 0.000 0.000 0.207 109 K C 2.112 178.644 176.600 -0.112 0.000 1.049 109 K CA 1.446 57.644 56.287 -0.150 0.000 0.931 109 K CB 0.076 32.522 32.500 -0.089 0.000 0.714 109 K HN 0.245 nan 8.250 nan 0.000 0.440 110 K N -0.274 120.031 120.400 -0.159 0.000 2.057 110 K HA -0.155 4.165 4.320 0.000 0.000 0.206 110 K C 2.020 178.537 176.600 -0.138 0.000 1.050 110 K CA 1.431 57.631 56.287 -0.145 0.000 0.935 110 K CB -0.268 32.119 32.500 -0.188 0.000 0.715 110 K HN 0.164 nan 8.250 nan 0.000 0.439 111 F N 2.564 122.244 119.950 -0.450 0.000 2.161 111 F HA -0.230 4.297 4.527 0.000 0.000 0.300 111 F C 2.033 177.809 175.800 -0.040 0.000 1.089 111 F CA 1.508 59.291 58.000 -0.362 0.000 1.282 111 F CB 0.097 38.725 39.000 -0.621 0.000 1.010 111 F HN 0.034 nan 8.300 nan 0.000 0.485 112 Q N -0.387 119.527 119.800 0.190 0.000 2.472 112 Q HA -0.035 4.305 4.340 0.000 0.000 0.208 112 Q C 0.840 176.883 176.000 0.072 0.000 0.958 112 Q CA 0.398 56.300 55.803 0.166 0.000 0.932 112 Q CB -0.042 28.773 28.738 0.130 0.000 1.007 112 Q HN 0.227 nan 8.270 nan 0.000 0.508 113 S N 0.370 116.095 115.700 0.042 0.000 2.443 113 S HA 0.065 4.535 4.470 0.000 0.000 0.284 113 S C 1.219 175.834 174.600 0.026 0.000 1.206 113 S CA -0.514 57.705 58.200 0.033 0.000 1.074 113 S CB 0.830 64.047 63.200 0.029 0.000 0.963 113 S HN 0.078 nan 8.310 nan 0.000 0.501 114 V N 5.473 125.394 119.914 0.013 0.000 2.407 114 V HA -0.105 4.015 4.120 0.000 0.000 0.248 114 V C 2.641 178.727 176.094 -0.013 0.000 1.055 114 V CA 2.212 64.504 62.300 -0.014 0.000 1.049 114 V CB -0.929 30.893 31.823 -0.001 0.000 0.662 114 V HN 0.892 nan 8.190 nan 0.000 0.455 115 S N -0.529 115.178 115.700 0.012 0.000 2.423 115 S HA -0.034 4.436 4.470 0.000 0.000 0.231 115 S C 1.841 176.467 174.600 0.043 0.000 1.014 115 S CA 1.132 59.343 58.200 0.018 0.000 0.965 115 S CB -0.233 62.983 63.200 0.026 0.000 0.785 115 S HN 0.459 nan 8.310 nan 0.000 0.495 116 L N 0.665 121.937 121.223 0.081 0.000 2.109 116 L HA -0.020 4.320 4.340 0.000 0.000 0.207 116 L C 2.305 179.299 176.870 0.207 0.000 1.086 116 L CA 0.850 55.803 54.840 0.189 0.000 0.760 116 L CB -0.386 41.798 42.059 0.208 0.000 0.910 116 L HN 0.332 nan 8.230 nan 0.000 0.437 117 L N -0.087 121.170 121.223 0.057 0.000 1.994 117 L HA -0.266 4.074 4.340 0.000 0.000 0.208 117 L C 2.531 179.296 176.870 -0.176 0.000 1.071 117 L CA 1.665 56.369 54.840 -0.226 0.000 0.745 117 L CB -0.153 41.663 42.059 -0.405 0.000 0.892 117 L HN 0.334 nan 8.230 nan 0.000 0.431 118 E N -0.323 119.804 120.200 -0.121 0.000 2.051 118 E HA -0.291 4.059 4.350 0.000 0.000 0.192 118 E C 1.993 178.520 176.600 -0.121 0.000 0.991 118 E CA 1.491 57.813 56.400 -0.130 0.000 0.799 118 E CB -0.062 29.571 29.700 -0.111 0.000 0.748 118 E HN 0.505 nan 8.360 nan 0.000 0.449 119 E N -0.194 119.972 120.200 -0.056 0.000 2.130 119 E HA -0.249 4.101 4.350 0.000 0.000 0.196 119 E C 1.831 178.352 176.600 -0.131 0.000 0.998 119 E CA 1.329 57.708 56.400 -0.036 0.000 0.806 119 E CB -0.154 29.599 29.700 0.089 0.000 0.738 119 E HN 0.293 nan 8.360 nan 0.000 0.459 120 Y N 1.012 121.078 120.300 -0.389 0.000 2.133 120 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 120 Y C 1.854 177.541 175.900 -0.355 0.000 1.134 120 Y CA 1.415 59.133 58.100 -0.637 0.000 1.133 120 Y CB -0.406 37.556 38.460 -0.831 0.000 0.987 120 Y HN -0.058 nan 8.280 nan 0.000 0.502 121 L N -0.037 120.887 121.223 -0.498 0.000 2.013 121 L HA -0.288 4.052 4.340 0.000 0.000 0.212 121 L C 2.684 179.330 176.870 -0.373 0.000 1.073 121 L CA 1.895 56.443 54.840 -0.488 0.000 0.753 121 L CB -0.658 41.233 42.059 -0.281 0.000 0.890 121 L HN 0.146 nan 8.230 nan 0.000 0.432 122 R N -0.039 120.300 120.500 -0.268 0.000 2.091 122 R HA -0.160 4.180 4.340 0.000 0.000 0.238 122 R C 2.562 178.749 176.300 -0.188 0.000 1.136 122 R CA 1.765 57.749 56.100 -0.194 0.000 0.959 122 R CB -0.301 29.912 30.300 -0.145 0.000 0.856 122 R HN 0.477 nan 8.270 nan 0.000 0.437 123 S N -0.640 114.926 115.700 -0.224 0.000 2.522 123 S HA -0.002 4.468 4.470 0.000 0.000 0.227 123 S C 0.912 175.390 174.600 -0.203 0.000 0.986 123 S CA 0.060 58.161 58.200 -0.164 0.000 0.929 123 S CB 0.247 63.382 63.200 -0.108 0.000 0.769 123 S HN 0.083 nan 8.310 nan 0.000 0.529 124 S N 2.806 118.293 115.700 -0.354 0.000 2.400 124 S HA 0.393 4.863 4.470 0.000 0.000 0.295 124 S C -1.709 172.808 174.600 -0.138 0.000 1.113 124 S CA -1.596 56.412 58.200 -0.321 0.000 1.064 124 S CB 0.769 63.608 63.200 -0.602 0.000 0.990 124 S HN 0.124 nan 8.310 nan 0.000 0.502 125 P HA -0.154 nan 4.420 nan 0.000 0.216 125 P C 0.905 178.216 177.300 0.018 0.000 1.150 125 P CA 0.994 64.087 63.100 -0.013 0.000 0.843 125 P CB -0.071 31.640 31.700 0.019 0.000 0.787 126 Y N 0.523 120.784 120.300 -0.066 0.000 2.070 126 Y HA -0.251 4.300 4.550 0.000 0.000 0.280 126 Y C 2.134 177.999 175.900 -0.058 0.000 1.148 126 Y CA 1.581 59.656 58.100 -0.043 0.000 1.125 126 Y CB -1.069 37.379 38.460 -0.020 0.000 0.975 126 Y HN -0.283 nan 8.280 nan 0.000 0.492 127 V N 0.092 119.993 119.914 -0.022 0.000 2.407 127 V HA -0.364 3.756 4.120 0.000 0.000 0.248 127 V C 2.406 178.410 176.094 -0.150 0.000 1.055 127 V CA 1.951 64.182 62.300 -0.115 0.000 1.049 127 V CB -0.729 31.018 31.823 -0.127 0.000 0.662 127 V HN 0.440 nan 8.190 nan 0.000 0.455 128 M N -0.297 119.224 119.600 -0.131 0.000 2.213 128 M HA -0.162 4.318 4.480 0.000 0.000 0.263 128 M C 1.943 178.178 176.300 -0.109 0.000 1.062 128 M CA 1.569 56.803 55.300 -0.110 0.000 1.105 128 M CB -1.372 31.173 32.600 -0.092 0.000 1.385 128 M HN 0.378 nan 8.290 nan 0.000 0.417 129 D N 0.522 120.841 120.400 -0.135 0.000 2.108 129 D HA -0.107 4.533 4.640 0.000 0.000 0.190 129 D C 1.122 177.341 176.300 -0.136 0.000 0.995 129 D CA 1.035 54.955 54.000 -0.135 0.000 0.834 129 D CB 0.015 40.712 40.800 -0.173 0.000 0.967 129 D HN 0.468 nan 8.370 nan 0.000 0.446 140 D N 0.143 120.555 120.400 0.019 0.000 2.309 140 D HA -0.116 4.525 4.640 0.000 0.000 0.212 140 D C 2.150 178.472 176.300 0.037 0.000 0.968 140 D CA 1.011 55.025 54.000 0.024 0.000 0.882 140 D CB 0.259 41.065 40.800 0.010 0.000 0.918 140 D HN 0.473 nan 8.370 nan 0.000 0.503 141 L N -0.021 121.218 121.223 0.027 0.000 2.034 141 L HA -0.313 4.027 4.340 0.000 0.000 0.217 141 L C 2.460 179.347 176.870 0.028 0.000 1.077 141 L CA 1.415 56.261 54.840 0.010 0.000 0.769 141 L CB -0.759 41.292 42.059 -0.014 0.000 0.890 141 L HN 0.381 nan 8.230 nan 0.000 0.435 142 H N 1.159 120.216 119.070 -0.021 0.000 2.252 142 H HA -0.198 4.358 4.556 0.000 0.000 0.292 142 H C 2.442 177.760 175.328 -0.016 0.000 1.082 142 H CA 2.260 58.297 56.048 -0.019 0.000 1.229 142 H CB -0.082 29.671 29.762 -0.015 0.000 1.353 142 H HN 0.271 nan 8.280 nan 0.000 0.488 143 R N 0.141 120.767 120.500 0.210 0.000 2.139 143 R HA -0.139 4.202 4.340 0.000 0.000 0.243 143 R C 2.561 178.901 176.300 0.066 0.000 1.145 143 R CA 1.108 57.281 56.100 0.121 0.000 0.976 143 R CB -0.378 29.959 30.300 0.061 0.000 0.866 143 R HN 0.325 nan 8.270 nan 0.000 0.449 144 A N 1.659 124.502 122.820 0.039 0.000 1.873 144 A HA -0.131 4.189 4.320 0.000 0.000 0.215 144 A C 2.120 179.704 177.584 -0.000 0.000 1.186 144 A CA 1.130 53.174 52.037 0.012 0.000 0.616 144 A CB -0.296 18.702 19.000 -0.002 0.000 0.823 144 A HN 0.067 nan 8.150 nan 0.000 0.442 145 I N 0.168 120.718 120.570 -0.033 0.000 2.163 145 I HA -0.189 3.981 4.170 0.000 0.000 0.243 145 I C 2.536 178.627 176.117 -0.043 0.000 1.085 145 I CA 1.187 62.444 61.300 -0.072 0.000 1.347 145 I CB -1.635 36.269 38.000 -0.161 0.000 1.044 145 I HN 0.127 nan 8.210 nan 0.000 0.408 146 V N 1.495 121.402 119.914 -0.012 0.000 2.332 146 V HA -0.276 3.844 4.120 0.000 0.000 0.248 146 V C 2.826 178.937 176.094 0.027 0.000 1.055 146 V CA 1.930 64.245 62.300 0.026 0.000 1.038 146 V CB -1.187 30.694 31.823 0.096 0.000 0.651 146 V HN 0.489 nan 8.190 nan 0.000 0.450 147 A N -0.758 122.080 122.820 0.030 0.000 1.930 147 A HA -0.089 4.231 4.320 0.000 0.000 0.217 147 A C 2.228 179.833 177.584 0.035 0.000 1.175 147 A CA 1.472 53.526 52.037 0.029 0.000 0.627 147 A CB -0.428 18.587 19.000 0.025 0.000 0.815 147 A HN 0.486 nan 8.150 nan 0.000 0.443 148 L N 0.223 121.475 121.223 0.048 0.000 2.027 148 L HA -0.177 4.163 4.340 0.000 0.000 0.206 148 L C 3.062 180.024 176.870 0.153 0.000 1.074 148 L CA 1.660 56.568 54.840 0.113 0.000 0.745 148 L CB -0.364 41.772 42.059 0.129 0.000 0.898 148 L HN 0.619 nan 8.230 nan 0.000 0.433 149 S N -0.869 114.865 115.700 0.057 0.000 2.419 149 S HA -0.241 4.229 4.470 0.000 0.000 0.233 149 S C 1.683 176.308 174.600 0.041 0.000 1.016 149 S CA 1.362 59.567 58.200 0.009 0.000 0.974 149 S CB -0.322 62.847 63.200 -0.052 0.000 0.786 149 S HN 0.422 nan 8.310 nan 0.000 0.492 150 E N 0.778 121.009 120.200 0.050 0.000 2.409 150 E HA 0.047 4.397 4.350 0.000 0.000 0.198 150 E C 1.650 178.285 176.600 0.058 0.000 1.024 150 E CA 0.687 57.115 56.400 0.047 0.000 0.861 150 E CB 0.046 29.765 29.700 0.032 0.000 0.788 150 E HN 0.601 nan 8.360 nan 0.000 0.521 151 K N -0.541 119.909 120.400 0.082 0.000 2.404 151 K HA 0.129 4.449 4.320 0.000 0.000 0.194 151 K C -0.045 176.679 176.600 0.207 0.000 1.023 151 K CA -0.045 56.252 56.287 0.016 0.000 1.094 151 K CB 0.470 32.820 32.500 -0.251 0.000 0.841 151 K HN 0.006 nan 8.250 nan 0.000 0.523 152 M N 2.279 122.082 119.600 0.339 0.000 2.143 152 M HA 0.141 4.621 4.480 0.000 0.000 0.348 152 M C -0.645 175.816 176.300 0.269 0.000 1.375 152 M CA 0.225 55.718 55.300 0.321 0.000 1.124 152 M CB 0.564 33.141 32.600 -0.039 0.000 1.669 152 M HN -0.109 nan 8.290 nan 0.000 0.469 153 K N 2.651 123.264 120.400 0.355 0.000 2.318 153 K HA 0.863 5.183 4.320 0.000 0.000 0.249 153 K C -1.147 175.700 176.600 0.412 0.000 0.942 153 K CA -0.738 55.736 56.287 0.313 0.000 0.808 153 K CB 2.253 34.865 32.500 0.187 0.000 1.189 153 K HN 0.605 nan 8.250 nan 0.000 0.428 154 A N 1.639 124.675 122.820 0.359 0.000 2.359 154 A HA 0.658 4.978 4.320 0.000 0.000 0.303 154 A C -1.098 176.682 177.584 0.328 0.000 1.066 154 A CA -0.701 51.508 52.037 0.287 0.000 0.730 154 A CB 1.261 20.390 19.000 0.214 0.000 1.211 154 A HN 0.336 nan 8.150 nan 0.000 0.439 155 V N 2.124 122.179 119.914 0.235 0.000 2.709 155 V HA 0.345 4.466 4.120 0.000 0.000 0.308 155 V C -0.854 174.951 176.094 -0.481 0.000 1.062 155 V CA -0.673 61.593 62.300 -0.058 0.000 0.901 155 V CB 2.126 33.916 31.823 -0.054 0.000 1.003 155 V HN 0.986 nan 8.190 nan 0.000 0.425 156 D N 2.698 122.442 120.400 -1.093 0.000 2.351 156 D HA 0.201 4.842 4.640 0.000 0.000 0.251 156 D C -0.243 175.687 176.300 -0.615 0.000 1.137 156 D CA 0.057 53.221 54.000 -1.394 0.000 0.879 156 D CB 1.105 41.128 40.800 -1.294 0.000 1.181 156 D HN 0.478 nan 8.370 nan 0.000 0.448 168 L N 3.145 124.327 121.223 -0.069 0.000 2.072 168 L HA 0.255 4.595 4.340 0.000 0.000 0.205 168 L C 0.064 177.029 176.870 0.159 0.000 1.079 168 L CA 1.273 56.161 54.840 0.080 0.000 0.752 168 L CB -0.015 42.177 42.059 0.222 0.000 0.906 168 L HN 0.800 nan 8.230 nan 0.000 0.436 169 Y N -4.193 116.083 120.300 -0.040 0.000 2.588 169 Y HA 0.469 5.019 4.550 0.000 0.000 0.343 169 Y C -0.225 175.641 175.900 -0.056 0.000 1.065 169 Y CA -1.490 56.577 58.100 -0.057 0.000 1.038 169 Y CB 0.299 38.721 38.460 -0.062 0.000 1.297 169 Y HN -0.385 nan 8.280 nan 0.000 0.467 170 T N 2.779 117.324 114.554 -0.016 0.000 2.930 170 T HA 0.439 4.789 4.350 0.000 0.000 0.306 170 T C -0.153 174.533 174.700 -0.023 0.000 1.045 170 T CA 0.308 62.373 62.100 -0.057 0.000 1.134 170 T CB 0.419 69.257 68.868 -0.051 0.000 0.961 170 T HN 0.846 nan 8.240 nan 0.000 0.545 171 S N 1.703 117.417 115.700 0.025 0.000 2.537 171 S HA 0.644 5.114 4.470 0.000 0.000 0.271 171 S C -2.244 172.495 174.600 0.231 0.000 1.148 171 S CA -1.109 57.192 58.200 0.169 0.000 0.868 171 S CB 0.956 64.189 63.200 0.056 0.000 1.115 171 S HN 0.656 nan 8.310 nan 0.000 0.461 172 W N 0.928 122.306 121.300 0.130 0.000 2.844 172 W HA 0.621 5.281 4.660 0.000 0.000 0.340 172 W C -0.439 176.094 176.519 0.023 0.000 1.093 172 W CA -0.429 56.963 57.345 0.078 0.000 1.212 172 W CB 2.301 31.822 29.460 0.101 0.000 1.422 172 W HN 0.657 nan 8.180 nan 0.000 0.515 173 T N 4.229 118.890 114.554 0.178 0.000 2.743 173 T HA 0.544 4.895 4.350 0.000 0.000 0.292 173 T C -0.355 174.404 174.700 0.099 0.000 0.972 173 T CA -0.483 61.681 62.100 0.108 0.000 0.967 173 T CB -0.086 68.811 68.868 0.048 0.000 0.926 173 T HN 0.065 nan 8.240 nan 0.000 0.459 174 L N 3.731 124.984 121.223 0.050 0.000 2.289 174 L HA 0.704 5.044 4.340 0.000 0.000 0.285 174 L C 0.415 177.391 176.870 0.177 0.000 1.049 174 L CA -0.648 54.203 54.840 0.018 0.000 0.804 174 L CB 1.235 43.190 42.059 -0.172 0.000 1.195 174 L HN 0.637 nan 8.230 nan 0.000 0.428 175 S N 1.697 117.563 115.700 0.277 0.000 2.546 175 S HA 0.761 5.231 4.470 0.000 0.000 0.274 175 S C -1.149 173.675 174.600 0.372 0.000 1.121 175 S CA -0.745 57.609 58.200 0.256 0.000 0.887 175 S CB 2.313 65.597 63.200 0.140 0.000 1.094 175 S HN 0.381 nan 8.310 nan 0.000 0.474 176 F N 1.573 121.597 119.950 0.124 0.000 2.565 176 F HA 0.727 5.254 4.527 0.000 0.000 0.313 176 F C -0.415 175.419 175.800 0.057 0.000 1.091 176 F CA -0.164 57.893 58.000 0.094 0.000 0.915 176 F CB 2.350 41.416 39.000 0.109 0.000 1.208 176 F HN 0.879 nan 8.300 nan 0.000 0.453 177 T N 4.113 118.289 114.554 -0.630 0.000 2.824 177 T HA 0.912 5.262 4.350 0.000 0.000 0.282 177 T C -1.215 173.107 174.700 -0.630 0.000 0.993 177 T CA -0.089 61.725 62.100 -0.478 0.000 0.967 177 T CB 1.034 69.715 68.868 -0.311 0.000 0.960 177 T HN 1.102 nan 8.240 nan 0.000 0.441 178 A N 5.238 127.920 122.820 -0.231 0.000 2.569 178 A HA 0.870 5.190 4.320 0.000 0.000 0.290 178 A C -2.287 175.396 177.584 0.164 0.000 1.136 178 A CA -1.670 50.328 52.037 -0.064 0.000 0.710 178 A CB 0.764 19.781 19.000 0.028 0.000 1.303 178 A HN 0.571 nan 8.150 nan 0.000 0.413 179 P HA -0.085 nan 4.420 nan 0.000 0.211 179 P C 0.574 177.916 177.300 0.070 0.000 1.181 179 P CA 1.752 64.888 63.100 0.061 0.000 0.929 179 P CB -0.285 31.422 31.700 0.012 0.000 0.789 180 T N -0.668 113.938 114.554 0.087 0.000 2.898 180 T HA 0.102 4.452 4.350 0.000 0.000 0.301 180 T C 1.509 176.308 174.700 0.165 0.000 1.049 180 T CA 0.309 62.471 62.100 0.103 0.000 1.095 180 T CB 0.689 69.623 68.868 0.109 0.000 0.976 180 T HN 0.178 nan 8.240 nan 0.000 0.539 181 S N 0.886 116.682 115.700 0.159 0.000 2.355 181 S HA -0.157 4.313 4.470 0.000 0.000 0.222 181 S C 1.759 176.450 174.600 0.152 0.000 1.031 181 S CA 0.963 59.267 58.200 0.172 0.000 0.993 181 S CB -0.493 62.796 63.200 0.148 0.000 0.859 181 S HN 0.760 nan 8.310 nan 0.000 0.453 182 E N 1.082 121.362 120.200 0.135 0.000 2.160 182 E HA -0.210 4.140 4.350 0.000 0.000 0.195 182 E C 2.114 178.817 176.600 0.172 0.000 0.991 182 E CA 1.177 57.654 56.400 0.129 0.000 0.810 182 E CB -0.196 29.574 29.700 0.117 0.000 0.742 182 E HN 0.783 nan 8.360 nan 0.000 0.466 183 E N -0.305 120.034 120.200 0.232 0.000 2.072 183 E HA -0.154 4.196 4.350 0.000 0.000 0.191 183 E C 1.965 178.767 176.600 0.337 0.000 0.985 183 E CA 0.779 57.381 56.400 0.337 0.000 0.801 183 E CB -0.040 29.845 29.700 0.308 0.000 0.750 183 E HN 0.280 nan 8.360 nan 0.000 0.452 184 A N 1.204 124.198 122.820 0.290 0.000 1.883 184 A HA -0.281 4.039 4.320 0.000 0.000 0.217 184 A C 2.124 179.905 177.584 0.328 0.000 1.186 184 A CA 1.893 54.141 52.037 0.352 0.000 0.624 184 A CB -0.693 18.429 19.000 0.202 0.000 0.822 184 A HN 0.367 nan 8.150 nan 0.000 0.444 185 Q N -0.933 118.987 119.800 0.201 0.000 2.079 185 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 185 Q C 2.036 178.097 176.000 0.102 0.000 0.974 185 Q CA 2.030 57.916 55.803 0.138 0.000 0.840 185 Q CB -0.316 28.475 28.738 0.088 0.000 0.898 185 Q HN 0.593 nan 8.270 nan 0.000 0.430 186 T N 0.408 114.996 114.554 0.057 0.000 2.684 186 T HA -0.130 4.220 4.350 0.000 0.000 0.267 186 T C 1.857 176.556 174.700 -0.002 0.000 1.036 186 T CA 1.534 63.594 62.100 -0.066 0.000 1.148 186 T CB -0.227 68.426 68.868 -0.358 0.000 0.863 186 T HN 0.117 nan 8.240 nan 0.000 0.436 187 V N 1.212 121.178 119.914 0.086 0.000 2.323 187 V HA -0.062 4.058 4.120 0.000 0.000 0.244 187 V C 2.354 178.432 176.094 -0.027 0.000 1.041 187 V CA 1.172 63.496 62.300 0.039 0.000 1.025 187 V CB -0.645 31.112 31.823 -0.110 0.000 0.656 187 V HN 0.310 nan 8.190 nan 0.000 0.451 188 L N 0.341 121.587 121.223 0.039 0.000 1.970 188 L HA -0.183 4.157 4.340 0.000 0.000 0.212 188 L C 2.688 179.658 176.870 0.167 0.000 1.071 188 L CA 2.604 57.523 54.840 0.132 0.000 0.751 188 L CB -0.918 41.292 42.059 0.252 0.000 0.889 188 L HN 0.344 nan 8.230 nan 0.000 0.432 189 S N -0.604 115.181 115.700 0.142 0.000 2.365 189 S HA -0.175 4.295 4.470 0.000 0.000 0.225 189 S C 2.063 176.735 174.600 0.120 0.000 1.039 189 S CA 1.507 59.794 58.200 0.146 0.000 1.033 189 S CB -1.053 62.206 63.200 0.098 0.000 0.887 189 S HN 0.694 nan 8.310 nan 0.000 0.447 190 G N -0.741 108.112 108.800 0.089 0.000 2.418 190 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 190 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 190 G C 1.341 176.119 174.900 -0.203 0.000 1.158 190 G CA 0.987 46.136 45.100 0.081 0.000 0.771 190 G HN 0.631 nan 8.290 nan 0.000 0.545 191 Y N 1.165 121.175 120.300 -0.482 0.000 2.263 191 Y HA 0.082 4.632 4.550 0.000 0.000 0.292 191 Y C 2.530 178.293 175.900 -0.228 0.000 1.130 191 Y CA 0.688 58.329 58.100 -0.764 0.000 1.179 191 Y CB -0.191 37.901 38.460 -0.614 0.000 0.998 191 Y HN 0.174 nan 8.280 nan 0.000 0.532 192 I N 0.177 120.726 120.570 -0.036 0.000 2.163 192 I HA -0.341 3.829 4.170 0.000 0.000 0.243 192 I C 1.830 178.046 176.117 0.166 0.000 1.085 192 I CA 1.843 63.238 61.300 0.158 0.000 1.347 192 I CB -0.397 37.828 38.000 0.374 0.000 1.044 192 I HN 0.148 nan 8.210 nan 0.000 0.408 193 D N -0.280 120.187 120.400 0.112 0.000 2.178 193 D HA -0.223 4.417 4.640 0.000 0.000 0.202 193 D C 1.862 178.166 176.300 0.006 0.000 0.974 193 D CA 1.136 55.185 54.000 0.081 0.000 0.841 193 D CB -0.370 40.480 40.800 0.083 0.000 0.953 193 D HN 0.417 nan 8.370 nan 0.000 0.478 194 Y N 1.199 121.367 120.300 -0.220 0.000 2.145 194 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 194 Y C 1.998 177.754 175.900 -0.240 0.000 1.145 194 Y CA 1.267 59.221 58.100 -0.243 0.000 1.148 194 Y CB -0.123 38.087 38.460 -0.416 0.000 0.981 194 Y HN -0.155 nan 8.280 nan 0.000 0.507 195 I N -0.412 119.950 120.570 -0.347 0.000 2.226 195 I HA -0.283 3.887 4.170 0.000 0.000 0.245 195 I C 2.653 178.676 176.117 -0.157 0.000 1.100 195 I CA 1.584 62.642 61.300 -0.403 0.000 1.374 195 I CB -1.619 36.015 38.000 -0.610 0.000 1.057 195 I HN 0.264 nan 8.210 nan 0.000 0.413 196 S N 0.617 116.360 115.700 0.071 0.000 2.359 196 S HA -0.209 4.261 4.470 0.000 0.000 0.223 196 S C 2.187 176.700 174.600 -0.145 0.000 1.039 196 S CA 1.742 59.994 58.200 0.087 0.000 1.042 196 S CB -0.220 63.016 63.200 0.061 0.000 0.915 196 S HN 0.547 nan 8.310 nan 0.000 0.439 197 A N 0.466 123.174 122.820 -0.187 0.000 1.972 197 A HA -0.018 4.302 4.320 0.000 0.000 0.219 197 A C 1.981 179.417 177.584 -0.246 0.000 1.169 197 A CA 1.182 53.082 52.037 -0.228 0.000 0.635 197 A CB -0.517 18.373 19.000 -0.182 0.000 0.810 197 A HN 0.451 nan 8.150 nan 0.000 0.446 198 L N -0.841 120.210 121.223 -0.287 0.000 2.109 198 L HA -0.081 4.260 4.340 0.000 0.000 0.207 198 L C 2.616 179.393 176.870 -0.156 0.000 1.086 198 L CA 1.701 56.389 54.840 -0.254 0.000 0.760 198 L CB -0.639 41.215 42.059 -0.342 0.000 0.910 198 L HN 0.318 nan 8.230 nan 0.000 0.437 199 V N -0.593 119.249 119.914 -0.121 0.000 2.453 199 V HA -0.142 3.978 4.120 0.000 0.000 0.247 199 V C 2.407 178.458 176.094 -0.071 0.000 1.048 199 V CA 1.776 64.054 62.300 -0.037 0.000 1.049 199 V CB -0.104 31.765 31.823 0.076 0.000 0.672 199 V HN 0.314 nan 8.190 nan 0.000 0.457 200 V N -1.400 118.345 119.914 -0.282 0.000 2.515 200 V HA -0.163 3.957 4.120 0.000 0.000 0.250 200 V C 2.511 178.516 176.094 -0.149 0.000 1.058 200 V CA 2.409 64.443 62.300 -0.443 0.000 1.064 200 V CB -1.082 30.161 31.823 -0.966 0.000 0.675 200 V HN 0.575 nan 8.190 nan 0.000 0.461 201 K N 0.019 120.337 120.400 -0.138 0.000 2.025 201 K HA -0.172 4.148 4.320 0.000 0.000 0.207 201 K C 2.347 178.930 176.600 -0.028 0.000 1.049 201 K CA 2.030 58.269 56.287 -0.081 0.000 0.933 201 K CB -0.179 32.264 32.500 -0.096 0.000 0.714 201 K HN 0.652 nan 8.250 nan 0.000 0.438 202 E N -0.110 120.079 120.200 -0.019 0.000 2.106 202 E HA -0.118 4.232 4.350 0.000 0.000 0.192 202 E C 2.047 178.681 176.600 0.055 0.000 0.984 202 E CA 0.957 57.364 56.400 0.013 0.000 0.806 202 E CB 0.114 29.820 29.700 0.009 0.000 0.750 202 E HN 0.202 nan 8.360 nan 0.000 0.458 203 S N 1.160 116.922 115.700 0.103 0.000 2.356 203 S HA -0.175 4.295 4.470 0.000 0.000 0.223 203 S C 2.211 176.892 174.600 0.135 0.000 1.032 203 S CA 1.422 59.724 58.200 0.170 0.000 1.005 203 S CB -0.350 63.064 63.200 0.357 0.000 0.867 203 S HN 0.403 nan 8.310 nan 0.000 0.449 204 I N 0.086 120.726 120.570 0.117 0.000 2.439 204 I HA -0.038 4.132 4.170 0.000 0.000 0.251 204 I C 2.252 178.397 176.117 0.046 0.000 1.139 204 I CA 1.491 62.834 61.300 0.071 0.000 1.438 204 I CB -0.444 37.581 38.000 0.041 0.000 1.085 204 I HN 0.206 nan 8.210 nan 0.000 0.427 205 E N 1.895 122.117 120.200 0.036 0.000 2.118 205 E HA -0.253 4.097 4.350 0.000 0.000 0.195 205 E C 1.892 178.512 176.600 0.033 0.000 0.992 205 E CA 1.774 58.189 56.400 0.025 0.000 0.804 205 E CB -0.110 29.599 29.700 0.014 0.000 0.741 205 E HN 0.655 nan 8.360 nan 0.000 0.458 206 N N -0.574 118.154 118.700 0.046 0.000 2.036 206 N HA -0.199 4.542 4.740 0.000 0.000 0.195 206 N C 1.876 177.416 175.510 0.050 0.000 1.037 206 N CA 1.742 54.820 53.050 0.047 0.000 0.855 206 N CB 0.020 38.543 38.487 0.061 0.000 1.033 206 N HN -0.014 nan 8.380 nan 0.000 0.423 207 V N 1.331 121.290 119.914 0.075 0.000 2.287 207 V HA -0.247 3.873 4.120 0.000 0.000 0.248 207 V C 2.187 178.317 176.094 0.059 0.000 1.053 207 V CA 1.650 64.007 62.300 0.094 0.000 1.027 207 V CB -0.579 31.331 31.823 0.146 0.000 0.646 207 V HN 0.304 nan 8.190 nan 0.000 0.447 208 R N 0.221 120.746 120.500 0.042 0.000 2.091 208 R HA -0.151 4.189 4.340 0.000 0.000 0.238 208 R C 2.296 178.609 176.300 0.023 0.000 1.136 208 R CA 1.649 57.764 56.100 0.026 0.000 0.959 208 R CB -0.502 29.808 30.300 0.016 0.000 0.856 208 R HN 0.566 nan 8.270 nan 0.000 0.437 209 N N 0.944 119.658 118.700 0.023 0.000 2.120 209 N HA -0.144 4.596 4.740 0.000 0.000 0.188 209 N C 1.561 177.081 175.510 0.017 0.000 1.024 209 N CA 1.285 54.346 53.050 0.018 0.000 0.852 209 N CB -0.099 38.398 38.487 0.016 0.000 1.003 209 N HN 0.218 nan 8.380 nan 0.000 0.424 210 K N 0.544 120.955 120.400 0.018 0.000 2.057 210 K HA -0.089 4.231 4.320 0.000 0.000 0.207 210 K C 1.950 178.560 176.600 0.017 0.000 1.049 210 K CA 0.604 56.897 56.287 0.011 0.000 0.931 210 K CB -0.239 32.265 32.500 0.007 0.000 0.714 210 K HN 0.006 nan 8.250 nan 0.000 0.440 211 L N 1.824 123.062 121.223 0.024 0.000 2.017 211 L HA -0.197 4.143 4.340 0.000 0.000 0.208 211 L C 2.149 179.033 176.870 0.023 0.000 1.073 211 L CA 1.849 56.703 54.840 0.024 0.000 0.745 211 L CB -0.473 41.601 42.059 0.023 0.000 0.894 211 L HN 0.214 nan 8.230 nan 0.000 0.432 212 E N -0.687 119.525 120.200 0.021 0.000 2.085 212 E HA -0.268 4.083 4.350 0.000 0.000 0.194 212 E C 2.242 178.862 176.600 0.033 0.000 0.994 212 E CA 1.674 58.088 56.400 0.022 0.000 0.801 212 E CB -0.176 29.534 29.700 0.018 0.000 0.743 212 E HN 0.545 nan 8.360 nan 0.000 0.453 213 I N 1.234 121.823 120.570 0.031 0.000 2.179 213 I HA -0.273 3.897 4.170 0.000 0.000 0.242 213 I C 2.531 178.693 176.117 0.075 0.000 1.088 213 I CA 1.167 62.491 61.300 0.041 0.000 1.357 213 I CB -0.197 37.810 38.000 0.013 0.000 1.051 213 I HN -0.003 nan 8.210 nan 0.000 0.409 214 K N 0.120 120.557 120.400 0.061 0.000 2.032 214 K HA -0.169 4.151 4.320 0.000 0.000 0.209 214 K C 2.073 178.741 176.600 0.114 0.000 1.048 214 K CA 2.151 58.496 56.287 0.096 0.000 0.927 214 K CB -0.502 32.032 32.500 0.057 0.000 0.712 214 K HN 0.361 nan 8.250 nan 0.000 0.441 215 T N 1.231 115.824 114.554 0.064 0.000 2.708 215 T HA -0.175 4.175 4.350 0.000 0.000 0.266 215 T C 1.915 176.644 174.700 0.048 0.000 1.037 215 T CA 1.266 63.389 62.100 0.040 0.000 1.146 215 T CB -0.181 68.698 68.868 0.019 0.000 0.865 215 T HN 0.344 nan 8.240 nan 0.000 0.435 216 Q N -0.366 119.473 119.800 0.065 0.000 2.061 216 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 216 Q C 2.141 178.199 176.000 0.097 0.000 0.984 216 Q CA 1.500 57.343 55.803 0.066 0.000 0.846 216 Q CB -0.258 28.522 28.738 0.071 0.000 0.902 216 Q HN 0.541 nan 8.270 nan 0.000 0.421 217 F N 1.762 121.708 119.950 -0.006 0.000 2.051 217 F HA -0.205 4.322 4.527 0.000 0.000 0.296 217 F C 2.155 177.952 175.800 -0.005 0.000 1.122 217 F CA 1.622 59.619 58.000 -0.005 0.000 1.201 217 F CB -0.278 38.719 39.000 -0.005 0.000 0.978 217 F HN 0.046 nan 8.300 nan 0.000 0.472 218 E N 0.748 120.910 120.200 -0.063 0.000 2.130 218 E HA -0.260 4.091 4.350 0.000 0.000 0.196 218 E C 2.206 178.696 176.600 -0.183 0.000 0.998 218 E CA 1.276 57.570 56.400 -0.177 0.000 0.806 218 E CB -0.503 29.186 29.700 -0.017 0.000 0.738 218 E HN 0.497 nan 8.360 nan 0.000 0.459 219 K N 0.788 121.123 120.400 -0.108 0.000 2.007 219 K HA -0.135 4.185 4.320 0.000 0.000 0.206 219 K C 1.995 178.531 176.600 -0.107 0.000 1.047 219 K CA 1.250 57.488 56.287 -0.082 0.000 0.937 219 K CB 0.021 32.498 32.500 -0.039 0.000 0.718 219 K HN -0.014 nan 8.250 nan 0.000 0.438 220 E N 0.269 120.397 120.200 -0.119 0.000 2.106 220 E HA -0.119 4.232 4.350 0.000 0.000 0.192 220 E C 2.017 178.511 176.600 -0.176 0.000 0.984 220 E CA 0.852 57.185 56.400 -0.112 0.000 0.806 220 E CB 0.239 29.900 29.700 -0.064 0.000 0.750 220 E HN 0.095 nan 8.360 nan 0.000 0.458 221 K N 0.524 120.722 120.400 -0.336 0.000 2.057 221 K HA -0.143 4.177 4.320 0.000 0.000 0.207 221 K C 2.154 178.626 176.600 -0.212 0.000 1.049 221 K CA 0.579 56.644 56.287 -0.370 0.000 0.931 221 K CB -0.344 31.729 32.500 -0.712 0.000 0.714 221 K HN 0.128 nan 8.250 nan 0.000 0.440 222 L N 1.137 122.251 121.223 -0.181 0.000 1.994 222 L HA -0.130 4.210 4.340 0.000 0.000 0.208 222 L C 2.205 179.029 176.870 -0.076 0.000 1.071 222 L CA 2.216 56.993 54.840 -0.106 0.000 0.745 222 L CB -1.001 41.009 42.059 -0.082 0.000 0.892 222 L HN 0.139 nan 8.230 nan 0.000 0.431 223 A N -0.826 121.950 122.820 -0.073 0.000 1.917 223 A HA -0.351 3.969 4.320 0.000 0.000 0.219 223 A C 2.341 179.897 177.584 -0.047 0.000 1.182 223 A CA 2.229 54.236 52.037 -0.050 0.000 0.633 223 A CB -0.864 18.110 19.000 -0.044 0.000 0.819 223 A HN 0.734 nan 8.150 nan 0.000 0.448 224 Q N -0.750 119.014 119.800 -0.060 0.000 2.079 224 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 224 Q C 1.325 177.300 176.000 -0.042 0.000 0.974 224 Q CA 1.781 57.555 55.803 -0.048 0.000 0.840 224 Q CB -0.240 28.464 28.738 -0.057 0.000 0.898 224 Q HN 0.536 nan 8.270 nan 0.000 0.430 225 D N 0.167 120.535 120.400 -0.053 0.000 2.182 225 D HA -0.132 4.508 4.640 0.000 0.000 0.201 225 D C 1.908 178.191 176.300 -0.028 0.000 0.986 225 D CA 0.982 54.958 54.000 -0.040 0.000 0.847 225 D CB -0.040 40.732 40.800 -0.047 0.000 0.942 225 D HN 0.286 nan 8.370 nan 0.000 0.467 226 R N -0.100 120.383 120.500 -0.029 0.000 2.075 226 R HA 0.020 4.360 4.340 0.000 0.000 0.232 226 R C 2.455 178.745 176.300 -0.016 0.000 1.126 226 R CA 0.642 56.729 56.100 -0.020 0.000 0.963 226 R CB -0.147 30.141 30.300 -0.020 0.000 0.858 226 R HN 0.238 nan 8.270 nan 0.000 0.435 227 I N 0.796 121.356 120.570 -0.018 0.000 2.252 227 I HA -0.256 3.914 4.170 0.000 0.000 0.245 227 I C 2.073 178.183 176.117 -0.011 0.000 1.102 227 I CA 1.307 62.599 61.300 -0.013 0.000 1.385 227 I CB -0.142 37.850 38.000 -0.013 0.000 1.064 227 I HN 0.113 nan 8.210 nan 0.000 0.414 228 K N 0.131 120.524 120.400 -0.013 0.000 2.063 228 K HA -0.183 4.137 4.320 0.000 0.000 0.208 228 K C 2.190 178.785 176.600 -0.008 0.000 1.048 228 K CA 1.378 57.660 56.287 -0.009 0.000 0.928 228 K CB -0.124 32.370 32.500 -0.011 0.000 0.713 228 K HN 0.209 nan 8.250 nan 0.000 0.442 229 M N 0.933 120.527 119.600 -0.010 0.000 2.175 229 M HA -0.141 4.339 4.480 0.000 0.000 0.264 229 M C 2.104 178.400 176.300 -0.007 0.000 1.063 229 M CA 1.374 56.669 55.300 -0.008 0.000 1.119 229 M CB -0.380 32.215 32.600 -0.009 0.000 1.377 229 M HN 0.022 nan 8.290 nan 0.000 0.415 230 K N 0.696 121.092 120.400 -0.008 0.000 2.026 230 K HA -0.144 4.176 4.320 0.000 0.000 0.208 230 K C 1.571 178.168 176.600 -0.006 0.000 1.048 230 K CA 1.327 57.609 56.287 -0.007 0.000 0.929 230 K CB -0.491 32.005 32.500 -0.008 0.000 0.713 230 K HN 0.308 nan 8.250 nan 0.000 0.439 231 N N 1.125 119.822 118.700 -0.005 0.000 2.094 231 N HA -0.170 4.570 4.740 0.000 0.000 0.191 231 N C 1.786 177.295 175.510 -0.002 0.000 1.023 231 N CA 0.982 54.030 53.050 -0.003 0.000 0.857 231 N CB -0.266 38.220 38.487 -0.002 0.000 1.013 231 N HN 0.242 nan 8.380 nan 0.000 0.426 232 Q N 0.294 120.092 119.800 -0.003 0.000 2.124 232 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 232 Q C 2.108 178.106 176.000 -0.003 0.000 0.977 232 Q CA 0.709 56.511 55.803 -0.003 0.000 0.850 232 Q CB -0.438 28.298 28.738 -0.004 0.000 0.901 232 Q HN 0.320 nan 8.270 nan 0.000 0.429 233 L N 1.322 122.542 121.223 -0.005 0.000 2.046 233 L HA -0.156 4.184 4.340 0.000 0.000 0.208 233 L C 1.517 178.382 176.870 -0.007 0.000 1.077 233 L CA 1.923 56.760 54.840 -0.006 0.000 0.747 233 L CB -0.590 41.465 42.059 -0.007 0.000 0.896 233 L HN 0.026 nan 8.230 nan 0.000 0.432 234 D N 0.010 120.405 120.400 -0.008 0.000 2.149 234 D HA -0.155 4.485 4.640 0.000 0.000 0.198 234 D C 2.167 178.461 176.300 -0.010 0.000 0.990 234 D CA 1.558 55.552 54.000 -0.011 0.000 0.839 234 D CB -0.137 40.658 40.800 -0.008 0.000 0.948 234 D HN 0.529 nan 8.370 nan 0.000 0.460 235 A N 0.715 123.534 122.820 -0.001 0.000 1.929 235 A HA -0.140 4.180 4.320 0.000 0.000 0.216 235 A C 1.986 179.575 177.584 0.009 0.000 1.176 235 A CA 1.053 53.095 52.037 0.008 0.000 0.628 235 A CB -0.329 18.679 19.000 0.012 0.000 0.816 235 A HN 0.086 nan 8.150 nan 0.000 0.444 236 N N 0.277 118.979 118.700 0.003 0.000 2.166 236 N HA -0.077 4.663 4.740 0.000 0.000 0.186 236 N C 1.539 177.050 175.510 0.002 0.000 1.019 236 N CA 1.296 54.350 53.050 0.006 0.000 0.856 236 N CB -0.423 38.064 38.487 0.001 0.000 0.993 236 N HN 0.565 nan 8.380 nan 0.000 0.426 237 I N 1.011 121.572 120.570 -0.014 0.000 2.179 237 I HA -0.275 3.895 4.170 0.000 0.000 0.242 237 I C 2.190 178.265 176.117 -0.070 0.000 1.088 237 I CA 0.978 62.258 61.300 -0.033 0.000 1.357 237 I CB -0.177 37.802 38.000 -0.036 0.000 1.051 237 I HN 0.100 nan 8.210 nan 0.000 0.409 238 Q N 0.376 120.126 119.800 -0.084 0.000 2.077 238 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 238 Q C 2.228 178.115 176.000 -0.187 0.000 0.989 238 Q CA 1.716 57.407 55.803 -0.186 0.000 0.853 238 Q CB -0.638 28.040 28.738 -0.100 0.000 0.907 238 Q HN 0.513 nan 8.270 nan 0.000 0.418 239 R N 0.141 120.661 120.500 0.033 0.000 2.092 239 R HA -0.124 4.216 4.340 0.000 0.000 0.231 239 R C 2.183 178.604 176.300 0.201 0.000 1.119 239 R CA 0.836 57.075 56.100 0.232 0.000 0.970 239 R CB -0.247 30.147 30.300 0.157 0.000 0.864 239 R HN 0.172 nan 8.270 nan 0.000 0.440 240 L N 1.705 122.968 121.223 0.068 0.000 2.093 240 L HA -0.115 4.225 4.340 0.000 0.000 0.208 240 L C 1.825 178.704 176.870 0.015 0.000 1.085 240 L CA 1.664 56.535 54.840 0.052 0.000 0.755 240 L CB -0.934 41.135 42.059 0.016 0.000 0.904 240 L HN 0.248 nan 8.230 nan 0.000 0.435 241 N N -0.784 117.868 118.700 -0.081 0.000 2.069 241 N HA -0.262 4.478 4.740 0.000 0.000 0.191 241 N C 1.991 177.453 175.510 -0.080 0.000 1.031 241 N CA 1.969 54.933 53.050 -0.142 0.000 0.852 241 N CB -0.345 37.961 38.487 -0.301 0.000 1.018 241 N HN 0.543 nan 8.380 nan 0.000 0.423 242 Y N 0.461 120.752 120.300 -0.015 0.000 2.242 242 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 242 Y C 2.845 178.659 175.900 -0.145 0.000 1.137 242 Y CA 0.520 58.530 58.100 -0.150 0.000 1.181 242 Y CB -0.131 38.138 38.460 -0.317 0.000 0.989 242 Y HN 0.036 nan 8.280 nan 0.000 0.527 243 S N 0.451 116.259 115.700 0.180 0.000 2.359 243 S HA -0.230 4.240 4.470 0.000 0.000 0.223 243 S C 1.977 176.615 174.600 0.064 0.000 1.039 243 S CA 1.495 59.786 58.200 0.151 0.000 1.042 243 S CB -0.636 62.663 63.200 0.164 0.000 0.915 243 S HN 0.306 nan 8.310 nan 0.000 0.439 244 L N 2.293 123.542 121.223 0.043 0.000 1.990 244 L HA -0.181 4.160 4.340 0.000 0.000 0.213 244 L C 1.720 178.595 176.870 0.009 0.000 1.072 244 L CA 2.058 56.909 54.840 0.018 0.000 0.755 244 L CB -1.008 41.054 42.059 0.005 0.000 0.889 244 L HN 0.175 nan 8.230 nan 0.000 0.432 245 D N -0.354 120.053 120.400 0.013 0.000 2.116 245 D HA -0.218 4.422 4.640 0.000 0.000 0.193 245 D C 2.291 178.575 176.300 -0.027 0.000 0.998 245 D CA 2.130 56.129 54.000 -0.001 0.000 0.836 245 D CB -0.222 40.588 40.800 0.017 0.000 0.951 245 D HN 0.476 nan 8.370 nan 0.000 0.449 246 I N 0.926 121.469 120.570 -0.044 0.000 2.315 246 I HA -0.193 3.977 4.170 0.000 0.000 0.248 246 I C 2.495 178.602 176.117 -0.017 0.000 1.117 246 I CA 0.770 62.041 61.300 -0.049 0.000 1.404 246 I CB -0.298 37.664 38.000 -0.062 0.000 1.071 246 I HN -0.090 nan 8.210 nan 0.000 0.419 247 A N 1.392 124.210 122.820 -0.002 0.000 1.883 247 A HA -0.227 4.094 4.320 0.000 0.000 0.217 247 A C 2.127 179.704 177.584 -0.011 0.000 1.186 247 A CA 2.019 54.054 52.037 -0.003 0.000 0.624 247 A CB -0.655 18.346 19.000 0.002 0.000 0.822 247 A HN 0.405 nan 8.150 nan 0.000 0.444 248 N N 0.283 118.976 118.700 -0.012 0.000 2.080 248 N HA -0.088 4.652 4.740 0.000 0.000 0.189 248 N C 1.963 177.464 175.510 -0.016 0.000 1.036 248 N CA 1.617 54.659 53.050 -0.014 0.000 0.846 248 N CB -0.703 37.778 38.487 -0.011 0.000 1.015 248 N HN 0.437 nan 8.380 nan 0.000 0.423 249 A N 0.817 123.625 122.820 -0.020 0.000 1.986 249 A HA -0.055 4.265 4.320 0.000 0.000 0.220 249 A C 2.093 179.666 177.584 -0.019 0.000 1.171 249 A CA 2.030 54.054 52.037 -0.022 0.000 0.640 249 A CB -0.608 18.373 19.000 -0.032 0.000 0.811 249 A HN 0.345 nan 8.150 nan 0.000 0.451 250 A N -1.935 120.875 122.820 -0.017 0.000 2.251 250 A HA 0.430 4.750 4.320 0.000 0.000 0.209 250 A C 1.711 179.285 177.584 -0.015 0.000 1.187 250 A CA 1.098 53.127 52.037 -0.014 0.000 0.823 250 A CB -0.910 18.083 19.000 -0.010 0.000 0.846 250 A HN 1.933 nan 8.150 nan 0.000 0.486 251 G N -0.320 108.470 108.800 -0.017 0.000 2.221 251 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 251 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 251 G C 0.005 174.890 174.900 -0.024 0.000 1.041 251 G CA 0.400 45.489 45.100 -0.018 0.000 0.807 251 G HN 0.523 nan 8.290 nan 0.000 0.502 252 I N 0.122 120.676 120.570 -0.027 0.000 2.310 252 I HA 0.247 4.417 4.170 0.000 0.000 0.287 252 I C 1.348 177.441 176.117 -0.040 0.000 1.073 252 I CA -0.476 60.799 61.300 -0.041 0.000 1.216 252 I CB 0.972 38.947 38.000 -0.041 0.000 1.415 252 I HN 0.064 nan 8.210 nan 0.000 0.480 253 K N 3.932 124.306 120.400 -0.044 0.000 2.214 253 K HA 0.166 4.486 4.320 0.000 0.000 0.201 253 K C 0.478 177.048 176.600 -0.049 0.000 1.049 253 K CA 0.537 56.802 56.287 -0.036 0.000 0.978 253 K CB 0.380 32.864 32.500 -0.026 0.000 0.842 253 K HN 0.387 nan 8.250 nan 0.000 0.474 254 K N 1.480 121.835 120.400 -0.075 0.000 2.098 254 K HA 0.242 4.562 4.320 0.000 0.000 0.258 254 K C -2.664 173.822 176.600 -0.189 0.000 0.973 254 K CA -2.202 54.021 56.287 -0.106 0.000 0.898 254 K CB 1.072 33.515 32.500 -0.095 0.000 1.057 254 K HN -0.193 nan 8.250 nan 0.000 0.447 255 P HA -0.067 nan 4.420 nan 0.000 0.265 255 P C -0.637 176.350 177.300 -0.522 0.000 1.187 255 P CA -0.165 62.788 63.100 -0.244 0.000 0.766 255 P CB 0.440 32.064 31.700 -0.126 0.000 0.820 256 V N 4.773 124.491 119.914 -0.327 0.000 2.637 256 V HA 0.058 4.178 4.120 0.000 0.000 0.296 256 V C 0.124 176.055 176.094 -0.271 0.000 1.046 256 V CA 0.636 62.751 62.300 -0.309 0.000 1.066 256 V CB -0.644 31.109 31.823 -0.116 0.000 0.968 256 V HN 0.443 nan 8.190 nan 0.000 0.483 267 P HA -0.003 nan 4.420 nan 0.000 0.219 267 P C 0.299 177.529 177.300 -0.117 0.000 1.150 267 P CA 0.892 63.963 63.100 -0.049 0.000 0.814 267 P CB 0.542 32.215 31.700 -0.045 0.000 0.787 268 D N -1.026 119.264 120.400 -0.184 0.000 2.269 268 D HA 0.065 4.705 4.640 0.000 0.000 0.220 268 D C 0.091 175.973 176.300 -0.697 0.000 0.962 268 D CA 0.847 54.540 54.000 -0.511 0.000 0.884 268 D CB 0.095 40.494 40.800 -0.669 0.000 1.023 268 D HN 0.217 nan 8.370 nan 0.000 0.484 269 F N 1.063 121.030 119.950 0.028 0.000 2.532 269 F HA 0.241 4.768 4.527 0.000 0.000 0.365 269 F C 0.313 176.128 175.800 0.026 0.000 1.112 269 F CA -0.715 57.309 58.000 0.041 0.000 1.082 269 F CB 1.692 40.725 39.000 0.055 0.000 1.319 269 F HN -0.344 nan 8.300 nan 0.000 0.457 270 S N 2.227 118.005 115.700 0.130 0.000 2.537 270 S HA 0.218 4.688 4.470 0.000 0.000 0.286 270 S C 0.668 175.320 174.600 0.087 0.000 1.299 270 S CA 0.096 58.344 58.200 0.080 0.000 1.067 270 S CB 0.338 63.564 63.200 0.044 0.000 0.864 270 S HN 0.604 nan 8.310 nan 0.000 0.494 271 I N 3.719 124.325 120.570 0.060 0.000 4.526 271 I HA 0.096 4.267 4.170 0.000 0.000 0.330 271 I C 1.806 177.931 176.117 0.012 0.000 1.323 271 I CA 0.459 61.785 61.300 0.043 0.000 1.218 271 I CB 0.149 38.176 38.000 0.044 0.000 1.233 271 I HN 0.675 nan 8.210 nan 0.000 0.430 272 S N 0.688 116.394 115.700 0.010 0.000 2.383 272 S HA -0.193 4.277 4.470 0.000 0.000 0.229 272 S C 1.910 176.496 174.600 -0.024 0.000 1.030 272 S CA 1.279 59.474 58.200 -0.009 0.000 1.002 272 S CB -0.566 62.637 63.200 0.005 0.000 0.829 272 S HN 0.416 nan 8.310 nan 0.000 0.467 273 L N 2.033 123.251 121.223 -0.008 0.000 2.191 273 L HA 0.184 4.524 4.340 0.000 0.000 0.212 273 L C 1.013 177.865 176.870 -0.030 0.000 1.103 273 L CA 1.402 56.235 54.840 -0.011 0.000 0.769 273 L CB -1.437 40.624 42.059 0.004 0.000 0.908 273 L HN 0.540 nan 8.230 nan 0.000 0.438 274 G N -2.765 106.016 108.800 -0.031 0.000 2.733 274 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 274 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 274 G C 0.584 175.471 174.900 -0.021 0.000 1.373 274 G CA -0.148 44.929 45.100 -0.039 0.000 0.838 274 G HN 0.724 nan 8.290 nan 0.000 0.588 275 A N 0.111 122.920 122.820 -0.019 0.000 1.972 275 A HA 0.044 4.364 4.320 0.000 0.000 0.219 275 A C 2.053 179.631 177.584 -0.009 0.000 1.169 275 A CA 2.460 54.490 52.037 -0.010 0.000 0.635 275 A CB -0.335 18.659 19.000 -0.011 0.000 0.810 275 A HN 0.764 nan 8.150 nan 0.000 0.446 276 D N -0.097 120.295 120.400 -0.013 0.000 2.084 276 D HA -0.094 4.546 4.640 0.000 0.000 0.194 276 D C 2.118 178.415 176.300 -0.004 0.000 0.990 276 D CA 1.672 55.667 54.000 -0.008 0.000 0.826 276 D CB -0.754 40.041 40.800 -0.009 0.000 0.971 276 D HN 0.410 nan 8.370 nan 0.000 0.453 277 G N 1.131 109.929 108.800 -0.005 0.000 2.404 277 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 277 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 277 G C 1.637 176.538 174.900 0.002 0.000 1.174 277 G CA 0.204 45.304 45.100 0.000 0.000 0.780 277 G HN 0.163 nan 8.290 nan 0.000 0.537 278 I N 1.151 121.722 120.570 0.002 0.000 2.248 278 I HA -0.180 3.990 4.170 0.000 0.000 0.248 278 I C 2.471 178.589 176.117 0.002 0.000 1.107 278 I CA 1.379 62.682 61.300 0.006 0.000 1.373 278 I CB -0.978 37.028 38.000 0.011 0.000 1.055 278 I HN 0.354 nan 8.210 nan 0.000 0.418 279 E N 0.618 120.817 120.200 -0.001 0.000 2.077 279 E HA -0.265 4.085 4.350 0.000 0.000 0.193 279 E C 2.324 178.922 176.600 -0.004 0.000 0.989 279 E CA 1.187 57.585 56.400 -0.004 0.000 0.800 279 E CB 0.086 29.783 29.700 -0.005 0.000 0.746 279 E HN 0.220 nan 8.360 nan 0.000 0.452 280 R N 1.153 121.652 120.500 -0.002 0.000 2.093 280 R HA -0.063 4.277 4.340 0.000 0.000 0.224 280 R C 2.181 178.480 176.300 -0.001 0.000 1.101 280 R CA 1.524 57.623 56.100 -0.001 0.000 0.979 280 R CB -0.136 30.164 30.300 0.000 0.000 0.877 280 R HN -0.055 nan 8.270 nan 0.000 0.441 281 K N 0.198 120.598 120.400 0.001 0.000 2.032 281 K HA -0.170 4.151 4.320 0.000 0.000 0.209 281 K C 1.969 178.568 176.600 -0.002 0.000 1.048 281 K CA 1.726 58.014 56.287 0.001 0.000 0.927 281 K CB -0.296 32.207 32.500 0.005 0.000 0.712 281 K HN 0.284 nan 8.250 nan 0.000 0.441 282 L N 1.227 122.447 121.223 -0.004 0.000 2.046 282 L HA -0.215 4.125 4.340 0.000 0.000 0.208 282 L C 2.629 179.492 176.870 -0.012 0.000 1.077 282 L CA 1.986 56.820 54.840 -0.010 0.000 0.747 282 L CB -0.427 41.623 42.059 -0.015 0.000 0.896 282 L HN 0.443 nan 8.230 nan 0.000 0.432 283 E N 0.022 120.216 120.200 -0.010 0.000 2.152 283 E HA -0.225 4.125 4.350 0.000 0.000 0.192 283 E C 2.144 178.739 176.600 -0.008 0.000 0.983 283 E CA 1.043 57.437 56.400 -0.010 0.000 0.818 283 E CB -0.330 29.364 29.700 -0.009 0.000 0.758 283 E HN 0.564 nan 8.360 nan 0.000 0.467 284 I N 1.712 122.279 120.570 -0.006 0.000 2.179 284 I HA -0.252 3.918 4.170 0.000 0.000 0.242 284 I C 2.479 178.593 176.117 -0.006 0.000 1.088 284 I CA 1.575 62.872 61.300 -0.005 0.000 1.357 284 I CB -0.201 37.797 38.000 -0.003 0.000 1.051 284 I HN 0.148 nan 8.210 nan 0.000 0.409 285 E N 0.549 120.745 120.200 -0.007 0.000 2.150 285 E HA -0.208 4.142 4.350 0.000 0.000 0.193 285 E C 2.106 178.700 176.600 -0.011 0.000 0.985 285 E CA 0.867 57.262 56.400 -0.008 0.000 0.814 285 E CB -0.038 29.657 29.700 -0.008 0.000 0.752 285 E HN 0.454 nan 8.360 nan 0.000 0.466 286 K N 0.453 120.845 120.400 -0.013 0.000 2.211 286 K HA -0.044 4.276 4.320 0.000 0.000 0.203 286 K C 2.008 178.601 176.600 -0.012 0.000 1.050 286 K CA 0.848 57.126 56.287 -0.015 0.000 0.945 286 K CB 0.029 32.518 32.500 -0.018 0.000 0.732 286 K HN 0.006 nan 8.250 nan 0.000 0.451 287 A N 1.088 123.903 122.820 -0.009 0.000 2.119 287 A HA 0.008 4.328 4.320 0.000 0.000 0.216 287 A C 0.906 178.486 177.584 -0.007 0.000 1.152 287 A CA 0.219 52.252 52.037 -0.008 0.000 0.708 287 A CB 0.026 19.022 19.000 -0.007 0.000 0.805 287 A HN 0.020 nan 8.150 nan 0.000 0.460 288 V N 1.204 121.114 119.914 -0.007 0.000 2.509 288 V HA 0.008 4.128 4.120 0.000 0.000 0.297 288 V C 1.450 177.540 176.094 -0.006 0.000 1.014 288 V CA 1.227 63.523 62.300 -0.006 0.000 1.127 288 V CB 0.759 32.578 31.823 -0.006 0.000 0.925 288 V HN 0.544 nan 8.190 nan 0.000 0.480 289 T N 2.544 117.094 114.554 -0.006 0.000 3.042 289 T HA 0.052 4.403 4.350 0.000 0.000 0.245 289 T C 0.417 175.114 174.700 -0.005 0.000 1.029 289 T CA 0.405 62.502 62.100 -0.005 0.000 1.120 289 T CB 0.097 68.962 68.868 -0.005 0.000 0.917 289 T HN 0.721 nan 8.240 nan 0.000 0.467 290 D N 1.594 121.991 120.400 -0.005 0.000 2.469 290 D HA 0.271 4.911 4.640 0.000 0.000 0.251 290 D C 1.350 177.647 176.300 -0.005 0.000 1.173 290 D CA -0.524 53.473 54.000 -0.005 0.000 0.882 290 D CB 1.501 42.298 40.800 -0.004 0.000 1.129 290 D HN 0.014 nan 8.370 nan 0.000 0.549 291 V N 2.587 122.497 119.914 -0.006 0.000 2.660 291 V HA -0.173 3.947 4.120 0.000 0.000 0.257 291 V C 2.111 178.202 176.094 -0.005 0.000 1.088 291 V CA 1.817 64.113 62.300 -0.006 0.000 1.106 291 V CB -1.295 30.524 31.823 -0.007 0.000 0.686 291 V HN 0.521 nan 8.190 nan 0.000 0.481 292 A N 1.324 124.142 122.820 -0.004 0.000 2.066 292 A HA -0.159 4.161 4.320 0.000 0.000 0.218 292 A C 2.277 179.859 177.584 -0.003 0.000 1.157 292 A CA 1.365 53.401 52.037 -0.002 0.000 0.670 292 A CB -0.484 18.516 19.000 0.000 0.000 0.804 292 A HN 0.834 nan 8.150 nan 0.000 0.453 293 E N 0.181 120.379 120.200 -0.004 0.000 2.085 293 E HA -0.172 4.178 4.350 0.000 0.000 0.194 293 E C 1.492 178.090 176.600 -0.005 0.000 0.994 293 E CA 1.450 57.847 56.400 -0.004 0.000 0.801 293 E CB -0.371 29.327 29.700 -0.004 0.000 0.743 293 E HN 0.558 nan 8.360 nan 0.000 0.453 294 L N 0.325 121.545 121.223 -0.004 0.000 2.607 294 L HA 0.180 4.520 4.340 0.000 0.000 0.228 294 L C 0.909 177.777 176.870 -0.003 0.000 1.123 294 L CA -0.229 54.609 54.840 -0.004 0.000 0.890 294 L CB 0.010 42.067 42.059 -0.003 0.000 1.103 294 L HN 0.138 nan 8.230 nan 0.000 0.468 295 N N 0.434 119.132 118.700 -0.003 0.000 2.564 295 N HA 0.151 4.891 4.740 0.000 0.000 0.248 295 N C 0.883 176.392 175.510 -0.001 0.000 0.986 295 N CA 0.063 53.112 53.050 -0.002 0.000 0.921 295 N CB 1.958 40.444 38.487 -0.002 0.000 1.136 295 N HN 0.050 nan 8.380 nan 0.000 0.509 296 G N 2.320 111.119 108.800 -0.001 0.000 2.446 296 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 296 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 296 G C 1.167 176.070 174.900 0.006 0.000 1.168 296 G CA 0.474 45.574 45.100 -0.001 0.000 0.771 296 G HN 0.534 nan 8.290 nan 0.000 0.551 297 E N 0.344 120.549 120.200 0.007 0.000 2.070 297 E HA -0.109 4.241 4.350 0.000 0.000 0.197 297 E C 2.635 179.243 176.600 0.015 0.000 1.004 297 E CA 0.629 57.037 56.400 0.012 0.000 0.805 297 E CB -0.459 29.247 29.700 0.009 0.000 0.744 297 E HN 0.381 nan 8.360 nan 0.000 0.451 298 L N 0.202 121.429 121.223 0.008 0.000 2.046 298 L HA -0.182 4.158 4.340 0.000 0.000 0.208 298 L C 2.654 179.534 176.870 0.017 0.000 1.077 298 L CA 1.255 56.099 54.840 0.006 0.000 0.747 298 L CB -0.353 41.707 42.059 0.000 0.000 0.896 298 L HN 0.150 nan 8.230 nan 0.000 0.432 299 R N -0.340 120.170 120.500 0.018 0.000 2.096 299 R HA -0.150 4.190 4.340 0.000 0.000 0.235 299 R C 1.914 178.249 176.300 0.058 0.000 1.127 299 R CA 1.274 57.389 56.100 0.026 0.000 0.968 299 R CB -0.307 29.997 30.300 0.007 0.000 0.861 299 R HN 0.456 nan 8.270 nan 0.000 0.440 300 N N 0.737 119.473 118.700 0.060 0.000 2.171 300 N HA -0.080 4.660 4.740 0.000 0.000 0.184 300 N C 1.704 177.289 175.510 0.125 0.000 1.021 300 N CA 1.041 54.158 53.050 0.112 0.000 0.854 300 N CB -0.162 38.373 38.487 0.080 0.000 0.994 300 N HN 0.189 nan 8.380 nan 0.000 0.426 301 R N 0.413 120.951 120.500 0.063 0.000 2.120 301 R HA -0.126 4.214 4.340 0.000 0.000 0.234 301 R C 2.033 178.350 176.300 0.029 0.000 1.123 301 R CA 1.060 57.180 56.100 0.032 0.000 0.975 301 R CB -0.139 30.161 30.300 0.000 0.000 0.866 301 R HN 0.187 nan 8.270 nan 0.000 0.446 302 Q N 0.219 120.048 119.800 0.049 0.000 2.079 302 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 302 Q C 1.730 177.782 176.000 0.085 0.000 0.974 302 Q CA 1.567 57.399 55.803 0.048 0.000 0.840 302 Q CB -0.448 28.317 28.738 0.046 0.000 0.898 302 Q HN 0.429 nan 8.270 nan 0.000 0.430 303 Y N 0.149 120.444 120.300 -0.007 0.000 2.145 303 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 303 Y C 1.863 177.763 175.900 -0.001 0.000 1.145 303 Y CA 1.707 59.805 58.100 -0.003 0.000 1.148 303 Y CB -0.613 37.846 38.460 -0.002 0.000 0.981 303 Y HN 0.274 nan 8.280 nan 0.000 0.507 304 L N -0.565 120.587 121.223 -0.118 0.000 2.046 304 L HA -0.158 4.182 4.340 0.000 0.000 0.208 304 L C 2.297 179.078 176.870 -0.149 0.000 1.077 304 L CA 1.641 56.365 54.840 -0.194 0.000 0.747 304 L CB -0.863 41.159 42.059 -0.062 0.000 0.896 304 L HN 0.149 nan 8.230 nan 0.000 0.432 305 V N -0.494 119.371 119.914 -0.081 0.000 2.343 305 V HA -0.294 3.826 4.120 0.000 0.000 0.247 305 V C 2.495 178.546 176.094 -0.072 0.000 1.051 305 V CA 2.006 64.270 62.300 -0.061 0.000 1.036 305 V CB -0.565 31.235 31.823 -0.039 0.000 0.654 305 V HN 0.496 nan 8.190 nan 0.000 0.451 306 E N -0.620 119.532 120.200 -0.080 0.000 2.077 306 E HA -0.240 4.110 4.350 0.000 0.000 0.193 306 E C 2.430 178.958 176.600 -0.119 0.000 0.989 306 E CA 1.200 57.558 56.400 -0.070 0.000 0.800 306 E CB -0.084 29.603 29.700 -0.021 0.000 0.746 306 E HN 0.493 nan 8.360 nan 0.000 0.452 307 Q N -0.073 119.583 119.800 -0.240 0.000 2.123 307 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 307 Q C 2.181 178.100 176.000 -0.134 0.000 0.966 307 Q CA 0.711 56.371 55.803 -0.239 0.000 0.845 307 Q CB -0.180 28.299 28.738 -0.432 0.000 0.907 307 Q HN 0.225 nan 8.270 nan 0.000 0.439 308 L N 0.396 121.550 121.223 -0.114 0.000 2.046 308 L HA -0.130 4.210 4.340 0.000 0.000 0.208 308 L C 2.185 179.031 176.870 -0.040 0.000 1.077 308 L CA 1.824 56.629 54.840 -0.060 0.000 0.747 308 L CB -1.340 40.694 42.059 -0.041 0.000 0.896 308 L HN 0.193 nan 8.230 nan 0.000 0.432 309 T N -1.321 113.207 114.554 -0.043 0.000 2.821 309 T HA -0.176 4.174 4.350 0.000 0.000 0.267 309 T C 1.959 176.645 174.700 -0.024 0.000 1.046 309 T CA 0.965 63.049 62.100 -0.026 0.000 1.139 309 T CB -0.037 68.818 68.868 -0.022 0.000 0.871 309 T HN 0.231 nan 8.240 nan 0.000 0.454 310 K N 1.011 121.391 120.400 -0.034 0.000 2.211 310 K HA 0.172 4.493 4.320 0.000 0.000 0.203 310 K C 1.072 177.658 176.600 -0.024 0.000 1.050 310 K CA 0.148 56.420 56.287 -0.026 0.000 0.945 310 K CB -0.104 32.378 32.500 -0.031 0.000 0.732 310 K HN 0.312 nan 8.250 nan 0.000 0.451 311 A N 1.661 124.465 122.820 -0.028 0.000 2.462 311 A HA 0.161 4.481 4.320 0.000 0.000 0.243 311 A C -0.580 176.995 177.584 -0.015 0.000 1.076 311 A CA 0.014 52.038 52.037 -0.022 0.000 0.773 311 A CB 0.131 19.118 19.000 -0.021 0.000 1.010 311 A HN 0.307 nan 8.150 nan 0.000 0.493 312 N N 0.050 118.741 118.700 -0.016 0.000 2.292 312 N HA 0.610 5.350 4.740 0.000 0.000 0.303 312 N C -1.261 174.238 175.510 -0.019 0.000 1.140 312 N CA -0.617 52.424 53.050 -0.016 0.000 0.788 312 N CB 1.620 40.096 38.487 -0.018 0.000 1.361 312 N HN 0.441 nan 8.380 nan 0.000 0.489 313 I N 1.808 122.366 120.570 -0.019 0.000 2.433 313 I HA 0.339 4.509 4.170 0.000 0.000 0.292 313 I C -0.217 175.881 176.117 -0.033 0.000 1.001 313 I CA -0.778 60.504 61.300 -0.030 0.000 1.119 313 I CB 0.953 38.943 38.000 -0.016 0.000 1.289 313 I HN 0.691 nan 8.210 nan 0.000 0.438 314 N N 3.964 122.637 118.700 -0.046 0.000 2.453 314 N HA 0.332 5.072 4.740 0.000 0.000 0.290 314 N C -1.118 174.362 175.510 -0.051 0.000 1.250 314 N CA -0.735 52.290 53.050 -0.041 0.000 0.815 314 N CB 1.873 40.334 38.487 -0.042 0.000 1.381 314 N HN 0.294 nan 8.380 nan 0.000 0.510 315 D N 1.220 121.592 120.400 -0.046 0.000 2.385 315 D HA 0.074 4.714 4.640 0.000 0.000 0.260 315 D C -0.141 176.124 176.300 -0.059 0.000 1.326 315 D CA 0.214 54.184 54.000 -0.050 0.000 1.023 315 D CB 0.630 41.401 40.800 -0.048 0.000 1.083 315 D HN 0.177 nan 8.370 nan 0.000 0.517 316 V N 3.196 123.074 119.914 -0.060 0.000 2.546 316 V HA 0.063 4.183 4.120 0.000 0.000 0.284 316 V C 0.548 176.628 176.094 -0.023 0.000 1.050 316 V CA -0.468 61.793 62.300 -0.064 0.000 0.981 316 V CB 1.498 33.248 31.823 -0.121 0.000 0.990 316 V HN 0.360 nan 8.190 nan 0.000 0.474 317 N N 3.619 122.292 118.700 -0.045 0.000 2.443 317 N HA 0.763 5.503 4.740 0.000 0.000 0.295 317 N C -0.937 174.565 175.510 -0.014 0.000 1.076 317 N CA -0.393 52.603 53.050 -0.089 0.000 0.919 317 N CB 1.167 39.589 38.487 -0.109 0.000 1.176 317 N HN 0.527 nan 8.380 nan 0.000 0.487 318 F N -1.490 118.323 119.950 -0.228 0.000 2.741 318 F HA 0.597 5.124 4.527 0.000 0.000 0.313 318 F C -1.394 174.262 175.800 -0.239 0.000 1.153 318 F CA -0.950 56.895 58.000 -0.258 0.000 0.931 318 F CB 1.066 39.809 39.000 -0.429 0.000 1.335 318 F HN 0.128 nan 8.300 nan 0.000 0.460 319 T N 2.113 116.626 114.554 -0.068 0.000 2.809 319 T HA 0.383 4.733 4.350 0.000 0.000 0.284 319 T C -2.425 172.198 174.700 -0.129 0.000 0.992 319 T CA -1.308 60.580 62.100 -0.355 0.000 0.957 319 T CB 1.831 70.340 68.868 -0.600 0.000 0.942 319 T HN 0.508 nan 8.240 nan 0.000 0.439 320 P HA 0.150 nan 4.420 nan 0.000 0.258 320 P C -0.456 176.891 177.300 0.078 0.000 1.319 320 P CA 0.129 63.330 63.100 0.169 0.000 0.785 320 P CB -0.576 31.233 31.700 0.182 0.000 1.252 321 F N -2.514 117.379 119.950 -0.096 0.000 2.817 321 F HA 0.773 5.300 4.527 0.000 0.000 0.317 321 F C -1.468 174.252 175.800 -0.134 0.000 1.168 321 F CA -2.108 55.842 58.000 -0.084 0.000 0.911 321 F CB 0.850 39.663 39.000 -0.313 0.000 1.337 321 F HN -0.414 nan 8.300 nan 0.000 0.464 322 K N 0.701 121.283 120.400 0.302 0.000 2.397 322 K HA 0.476 4.796 4.320 0.000 0.000 0.253 322 K C -2.175 174.617 176.600 0.319 0.000 0.932 322 K CA -0.473 55.928 56.287 0.190 0.000 0.795 322 K CB 1.125 33.672 32.500 0.078 0.000 1.159 322 K HN 0.728 nan 8.250 nan 0.000 0.424 323 Y N 3.716 124.213 120.300 0.329 0.000 2.465 323 Y HA -0.003 4.548 4.550 0.000 0.000 0.331 323 Y C 1.360 177.336 175.900 0.126 0.000 1.102 323 Y CA -0.249 57.980 58.100 0.215 0.000 1.358 323 Y CB 1.276 39.856 38.460 0.200 0.000 1.213 323 Y HN 0.619 nan 8.280 nan 0.000 0.525 324 Q N 2.607 122.583 119.800 0.294 0.000 2.204 324 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 324 Q C -0.443 175.643 176.000 0.142 0.000 0.946 324 Q CA 0.584 56.498 55.803 0.185 0.000 0.859 324 Q CB 0.539 29.390 28.738 0.189 0.000 0.946 324 Q HN 0.590 nan 8.270 nan 0.000 0.474 325 L N 0.960 122.266 121.223 0.139 0.000 2.441 325 L HA 0.297 4.637 4.340 0.000 0.000 0.270 325 L C -0.587 176.198 176.870 -0.142 0.000 0.973 325 L CA -0.380 54.474 54.840 0.024 0.000 0.842 325 L CB 1.858 43.935 42.059 0.030 0.000 1.239 325 L HN -0.053 nan 8.230 nan 0.000 0.406 326 S N 3.891 119.375 115.700 -0.359 0.000 2.593 326 S HA 0.543 5.013 4.470 0.000 0.000 0.269 326 S C -2.545 171.808 174.600 -0.411 0.000 1.334 326 S CA -1.155 56.523 58.200 -0.870 0.000 1.015 326 S CB 0.118 62.891 63.200 -0.712 0.000 0.912 326 S HN 0.560 nan 8.310 nan 0.000 0.541 327 P HA 0.070 nan 4.420 nan 0.000 0.258 327 P C 0.077 177.346 177.300 -0.051 0.000 1.187 327 P CA 0.157 63.200 63.100 -0.095 0.000 0.767 327 P CB -0.002 31.693 31.700 -0.008 0.000 0.770 328 S N 3.993 119.683 115.700 -0.016 0.000 2.579 328 S HA 0.199 4.669 4.470 0.000 0.000 0.275 328 S C 0.022 174.638 174.600 0.026 0.000 1.345 328 S CA -0.681 57.519 58.200 0.000 0.000 1.031 328 S CB 0.301 63.507 63.200 0.009 0.000 0.892 328 S HN 0.297 nan 8.310 nan 0.000 0.529 329 L N 3.651 124.890 121.223 0.027 0.000 2.255 329 L HA 0.572 4.912 4.340 0.000 0.000 0.289 329 L C -1.977 174.923 176.870 0.050 0.000 1.046 329 L CA -2.069 52.798 54.840 0.045 0.000 0.816 329 L CB 0.188 42.270 42.059 0.039 0.000 1.197 329 L HN 0.695 nan 8.230 nan 0.000 0.427 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.138 63.100 0.063 0.000 0.800 330 P CB 0.000 31.736 31.700 0.061 0.000 0.726