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_B 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 0.000 176.488 176.519 -0.051 0.000 1.175 65 W CA 0.000 57.330 57.345 -0.026 0.000 1.226 65 W CB 0.000 29.441 29.460 -0.032 0.000 1.126 66 T N 2.247 116.724 114.554 -0.130 0.000 2.890 66 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 66 T C -0.581 174.098 174.700 -0.035 0.000 0.993 66 T CA -0.292 61.710 62.100 -0.163 0.000 0.979 66 T CB 1.838 70.547 68.868 -0.265 0.000 0.967 66 T HN 0.118 nan 8.240 nan 0.000 0.441 67 S N 2.507 118.225 115.700 0.029 0.000 2.541 67 S HA 0.849 5.319 4.470 -0.000 0.000 0.283 67 S C -0.340 174.309 174.600 0.081 0.000 1.196 67 S CA -0.494 57.748 58.200 0.070 0.000 1.062 67 S CB 0.608 63.878 63.200 0.117 0.000 1.009 67 S HN 0.911 nan 8.310 nan 0.000 0.502 68 A N 2.549 125.403 122.820 0.057 0.000 2.454 68 A HA 0.939 5.259 4.320 -0.000 0.000 0.302 68 A C -0.784 176.826 177.584 0.043 0.000 1.079 68 A CA -0.524 51.550 52.037 0.061 0.000 0.731 68 A CB 1.582 20.605 19.000 0.038 0.000 1.299 68 A HN 1.396 nan 8.150 nan 0.000 0.413 69 A N 0.490 123.347 122.820 0.061 0.000 2.449 69 A HA 0.703 5.023 4.320 -0.000 0.000 0.302 69 A C -1.301 176.343 177.584 0.100 0.000 1.048 69 A CA -0.440 51.628 52.037 0.053 0.000 0.708 69 A CB 1.501 20.547 19.000 0.076 0.000 1.274 69 A HN 1.301 nan 8.150 nan 0.000 0.410 70 V N 1.944 121.936 119.914 0.130 0.000 2.459 70 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 70 V C -0.564 175.664 176.094 0.224 0.000 1.029 70 V CA -0.482 61.914 62.300 0.161 0.000 0.874 70 V CB 1.514 33.416 31.823 0.131 0.000 0.985 70 V HN 0.801 nan 8.190 nan 0.000 0.438 71 V N 4.374 124.419 119.914 0.219 0.000 2.709 71 V HA 0.771 4.891 4.120 -0.000 0.000 0.308 71 V C -0.375 175.893 176.094 0.290 0.000 1.062 71 V CA -0.004 62.410 62.300 0.190 0.000 0.901 71 V CB 2.648 34.439 31.823 -0.054 0.000 1.003 71 V HN 0.977 nan 8.190 nan 0.000 0.425 72 T N 6.834 121.483 114.554 0.157 0.000 2.903 72 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 72 T C -2.980 171.452 174.700 -0.446 0.000 1.093 72 T CA -1.886 60.123 62.100 -0.153 0.000 1.002 72 T CB 2.285 71.103 68.868 -0.084 0.000 1.127 72 T HN 0.456 nan 8.240 nan 0.000 0.488 73 P HA 0.147 nan 4.420 nan 0.000 0.264 73 P C -2.487 174.637 177.300 -0.295 0.000 1.179 73 P CA -0.699 62.016 63.100 -0.642 0.000 0.763 73 P CB -0.192 31.180 31.700 -0.547 0.000 0.806 74 P HA 0.077 nan 4.420 nan 0.000 0.274 74 P C -0.394 176.729 177.300 -0.295 0.000 1.231 74 P CA 0.130 63.094 63.100 -0.227 0.000 0.790 74 P CB 0.733 32.305 31.700 -0.213 0.000 0.951 75 E N 2.464 122.545 120.200 -0.198 0.000 2.319 75 E HA 0.157 4.506 4.350 -0.000 0.000 0.268 75 E C -1.707 174.805 176.600 -0.148 0.000 1.050 75 E CA -1.794 54.504 56.400 -0.170 0.000 0.878 75 E CB -0.136 29.499 29.700 -0.108 0.000 1.066 75 E HN 0.280 nan 8.360 nan 0.000 0.406 76 P HA -0.217 nan 4.420 nan 0.000 0.218 76 P C 1.525 178.848 177.300 0.038 0.000 1.152 76 P CA 1.456 64.518 63.100 -0.063 0.000 0.857 76 P CB -0.015 31.654 31.700 -0.051 0.000 0.787 77 V N -2.444 117.480 119.914 0.016 0.000 2.720 77 V HA -0.245 3.875 4.120 -0.000 0.000 0.256 77 V C 1.810 177.949 176.094 0.076 0.000 1.082 77 V CA 1.636 63.958 62.300 0.036 0.000 1.101 77 V CB -1.796 30.033 31.823 0.010 0.000 0.693 77 V HN 0.190 nan 8.190 nan 0.000 0.479 78 Q N -1.553 118.323 119.800 0.127 0.000 2.432 78 Q HA 0.058 4.398 4.340 -0.000 0.000 0.205 78 Q C 1.754 177.968 176.000 0.356 0.000 0.945 78 Q CA 0.803 56.729 55.803 0.205 0.000 0.924 78 Q CB -0.026 28.842 28.738 0.216 0.000 1.016 78 Q HN 0.827 nan 8.270 nan 0.000 0.503 79 W N 0.687 121.939 121.300 -0.081 0.000 3.278 79 W HA 0.030 4.690 4.660 -0.000 0.000 0.308 79 W C 1.593 178.027 176.519 -0.140 0.000 1.253 79 W CA -0.001 57.270 57.345 -0.125 0.000 1.759 79 W CB 0.712 30.119 29.460 -0.089 0.000 1.093 79 W HN 0.278 nan 8.180 nan 0.000 0.648 80 Q N 1.189 121.022 119.800 0.055 0.000 2.096 80 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 80 Q C 1.935 177.856 176.000 -0.131 0.000 0.982 80 Q CA 1.765 57.555 55.803 -0.023 0.000 0.850 80 Q CB -0.350 28.383 28.738 -0.009 0.000 0.901 80 Q HN 0.057 nan 8.270 nan 0.000 0.422 81 E N -0.014 120.085 120.200 -0.168 0.000 2.049 81 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 81 E C 2.057 178.414 176.600 -0.404 0.000 1.007 81 E CA 1.477 57.738 56.400 -0.232 0.000 0.809 81 E CB -0.336 29.246 29.700 -0.197 0.000 0.749 81 E HN 0.442 nan 8.360 nan 0.000 0.450 82 L N 0.545 121.403 121.223 -0.609 0.000 2.046 82 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 82 L C 2.529 178.685 176.870 -1.190 0.000 1.077 82 L CA 1.123 55.324 54.840 -1.064 0.000 0.747 82 L CB -0.327 40.939 42.059 -1.321 0.000 0.896 82 L HN 0.057 nan 8.230 nan 0.000 0.432 83 E N 0.410 120.280 120.200 -0.551 0.000 2.153 83 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 83 E C 2.101 178.576 176.600 -0.209 0.000 0.988 83 E CA 1.135 57.399 56.400 -0.226 0.000 0.811 83 E CB 0.067 29.767 29.700 0.000 0.000 0.746 83 E HN 0.254 nan 8.360 nan 0.000 0.466 84 K N -0.752 119.502 120.400 -0.243 0.000 2.057 84 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 84 K C 2.214 178.699 176.600 -0.192 0.000 1.049 84 K CA 1.581 57.766 56.287 -0.170 0.000 0.931 84 K CB -0.299 32.112 32.500 -0.149 0.000 0.714 84 K HN 0.111 nan 8.250 nan 0.000 0.440 85 T N 0.987 115.340 114.554 -0.336 0.000 2.708 85 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 85 T C 1.547 176.168 174.700 -0.131 0.000 1.037 85 T CA 1.330 63.253 62.100 -0.295 0.000 1.146 85 T CB -0.283 68.319 68.868 -0.443 0.000 0.865 85 T HN 0.196 nan 8.240 nan 0.000 0.435 86 F N 0.954 120.856 119.950 -0.079 0.000 2.451 86 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 86 F C 2.660 178.435 175.800 -0.042 0.000 1.101 86 F CA 0.182 58.146 58.000 -0.060 0.000 1.436 86 F CB -0.429 38.537 39.000 -0.057 0.000 1.074 86 F HN 0.125 nan 8.300 nan 0.000 0.553 87 T N -0.478 114.135 114.554 0.098 0.000 2.894 87 T HA -0.095 4.255 4.350 -0.000 0.000 0.258 87 T C 1.814 176.532 174.700 0.029 0.000 1.043 87 T CA 0.744 62.876 62.100 0.053 0.000 1.141 87 T CB -0.072 68.807 68.868 0.018 0.000 0.873 87 T HN 0.060 nan 8.240 nan 0.000 0.449 88 K N 0.864 121.268 120.400 0.008 0.000 2.089 88 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 88 K C 2.028 178.635 176.600 0.011 0.000 1.048 88 K CA 1.253 57.540 56.287 -0.000 0.000 0.926 88 K CB -0.311 32.180 32.500 -0.016 0.000 0.714 88 K HN 0.262 nan 8.250 nan 0.000 0.448 89 L N -0.362 120.884 121.223 0.038 0.000 2.156 89 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 89 L C 2.537 179.421 176.870 0.024 0.000 1.095 89 L CA 0.793 55.655 54.840 0.037 0.000 0.770 89 L CB -0.263 41.840 42.059 0.073 0.000 0.914 89 L HN 0.166 nan 8.230 nan 0.000 0.439 90 R N -0.079 120.443 120.500 0.036 0.000 2.096 90 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 90 R C 2.180 178.485 176.300 0.008 0.000 1.127 90 R CA 1.079 57.192 56.100 0.022 0.000 0.968 90 R CB -0.047 30.273 30.300 0.033 0.000 0.861 90 R HN 0.137 nan 8.270 nan 0.000 0.440 91 V N 0.678 120.595 119.914 0.005 0.000 2.515 91 V HA -0.178 3.941 4.120 -0.000 0.000 0.250 91 V C 1.371 177.452 176.094 -0.021 0.000 1.058 91 V CA 1.082 63.379 62.300 -0.004 0.000 1.064 91 V CB -0.215 31.605 31.823 -0.005 0.000 0.675 91 V HN 0.243 nan 8.190 nan 0.000 0.461 92 L N 0.269 121.476 121.223 -0.027 0.000 2.715 92 L HA 0.217 4.556 4.340 -0.000 0.000 0.238 92 L C 0.786 177.641 176.870 -0.025 0.000 1.212 92 L CA 0.601 55.414 54.840 -0.045 0.000 1.017 92 L CB -1.767 40.264 42.059 -0.048 0.000 1.269 92 L HN 0.410 nan 8.230 nan 0.000 0.452 93 D N -0.393 119.998 120.400 -0.014 0.000 2.911 93 D HA -0.255 4.385 4.640 -0.000 0.000 0.227 93 D C 0.048 176.342 176.300 -0.010 0.000 1.164 93 D CA 0.701 54.697 54.000 -0.007 0.000 0.782 93 D CB -0.707 40.094 40.800 0.001 0.000 1.094 93 D HN 0.191 nan 8.370 nan 0.000 0.425 94 L N 0.799 122.015 121.223 -0.011 0.000 2.295 94 L HA 0.310 4.650 4.340 -0.000 0.000 0.281 94 L C -0.483 176.373 176.870 -0.025 0.000 1.018 94 L CA -0.598 54.230 54.840 -0.019 0.000 0.841 94 L CB 1.058 43.110 42.059 -0.011 0.000 1.218 94 L HN -0.066 nan 8.230 nan 0.000 0.424 95 D N 5.503 125.878 120.400 -0.042 0.000 2.347 95 D HA 0.322 4.962 4.640 -0.000 0.000 0.235 95 D C -0.681 175.555 176.300 -0.106 0.000 1.149 95 D CA -0.158 53.808 54.000 -0.056 0.000 0.850 95 D CB 1.395 42.166 40.800 -0.047 0.000 1.061 95 D HN 0.188 nan 8.370 nan 0.000 0.487 96 I N 3.186 123.658 120.570 -0.164 0.000 2.533 96 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 96 I C -0.007 175.730 176.117 -0.633 0.000 1.056 96 I CA -0.679 60.434 61.300 -0.312 0.000 1.057 96 I CB 1.936 39.791 38.000 -0.242 0.000 1.240 96 I HN 0.135 nan 8.210 nan 0.000 0.423 97 K N 6.464 126.515 120.400 -0.581 0.000 2.395 97 K HA 0.704 5.024 4.320 -0.000 0.000 0.247 97 K C -1.081 175.230 176.600 -0.482 0.000 0.973 97 K CA -0.840 55.075 56.287 -0.621 0.000 0.828 97 K CB 3.075 35.437 32.500 -0.230 0.000 1.272 97 K HN 0.371 nan 8.250 nan 0.000 0.439 98 I N 1.553 121.968 120.570 -0.258 0.000 2.390 98 I HA 0.099 4.269 4.170 -0.000 0.000 0.283 98 I C -0.560 175.729 176.117 0.286 0.000 1.016 98 I CA -0.770 60.575 61.300 0.075 0.000 1.151 98 I CB 1.402 39.488 38.000 0.143 0.000 1.293 98 I HN 0.586 nan 8.210 nan 0.000 0.458 99 D N 5.327 125.811 120.400 0.139 0.000 2.401 99 D HA 0.089 4.728 4.640 -0.000 0.000 0.254 99 D C 1.397 177.726 176.300 0.049 0.000 1.192 99 D CA 0.104 54.148 54.000 0.074 0.000 0.885 99 D CB 0.983 41.799 40.800 0.028 0.000 1.147 99 D HN 0.374 nan 8.370 nan 0.000 0.478 100 R N 1.888 122.267 120.500 -0.202 0.000 2.103 100 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 100 R C 1.822 178.035 176.300 -0.145 0.000 1.142 100 R CA 1.807 57.626 56.100 -0.469 0.000 0.960 100 R CB -0.390 29.408 30.300 -0.837 0.000 0.858 100 R HN 0.496 nan 8.270 nan 0.000 0.439 101 T N 0.627 115.133 114.554 -0.079 0.000 2.746 101 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 101 T C 1.559 176.342 174.700 0.139 0.000 1.039 101 T CA 1.269 63.385 62.100 0.026 0.000 1.142 101 T CB -0.062 68.810 68.868 0.007 0.000 0.866 101 T HN 0.371 nan 8.240 nan 0.000 0.444 102 E N 0.699 120.962 120.200 0.105 0.000 2.106 102 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 102 E C 2.547 179.245 176.600 0.164 0.000 0.984 102 E CA 0.818 57.289 56.400 0.119 0.000 0.806 102 E CB -0.158 29.593 29.700 0.086 0.000 0.750 102 E HN 0.449 nan 8.360 nan 0.000 0.458 103 A N 1.087 124.042 122.820 0.225 0.000 1.902 103 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 103 A C 1.973 179.736 177.584 0.297 0.000 1.181 103 A CA 1.180 53.405 52.037 0.313 0.000 0.623 103 A CB -0.765 18.549 19.000 0.525 0.000 0.818 103 A HN 0.349 nan 8.150 nan 0.000 0.443 104 F N 1.420 121.448 119.950 0.130 0.000 2.095 104 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 104 F C 1.936 177.784 175.800 0.080 0.000 1.104 104 F CA 2.256 60.321 58.000 0.108 0.000 1.232 104 F CB -0.603 38.419 39.000 0.036 0.000 0.987 104 F HN 0.335 nan 8.300 nan 0.000 0.475 105 N N 0.109 118.875 118.700 0.110 0.000 2.289 105 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 105 N C 1.701 177.139 175.510 -0.120 0.000 1.016 105 N CA 1.052 54.068 53.050 -0.056 0.000 0.872 105 N CB -0.232 38.297 38.487 0.070 0.000 0.973 105 N HN 0.287 nan 8.380 nan 0.000 0.433 106 L N 0.212 121.424 121.223 -0.018 0.000 2.072 106 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 106 L C 1.807 178.633 176.870 -0.072 0.000 1.079 106 L CA 1.283 56.110 54.840 -0.021 0.000 0.752 106 L CB -0.775 41.314 42.059 0.050 0.000 0.906 106 L HN 0.083 nan 8.230 nan 0.000 0.436 107 F N 0.050 119.884 119.950 -0.194 0.000 2.091 107 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 107 F C 2.190 177.768 175.800 -0.370 0.000 1.103 107 F CA 1.886 59.738 58.000 -0.247 0.000 1.228 107 F CB -0.240 38.624 39.000 -0.226 0.000 0.984 107 F HN 0.060 nan 8.300 nan 0.000 0.477 108 I N 0.861 121.054 120.570 -0.629 0.000 2.226 108 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 108 I C 2.443 178.248 176.117 -0.519 0.000 1.100 108 I CA 1.458 62.262 61.300 -0.826 0.000 1.374 108 I CB -1.476 35.787 38.000 -1.228 0.000 1.057 108 I HN 0.273 nan 8.210 nan 0.000 0.413 109 K N 1.364 121.546 120.400 -0.362 0.000 2.032 109 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 109 K C 2.089 178.591 176.600 -0.164 0.000 1.048 109 K CA 1.593 57.759 56.287 -0.201 0.000 0.927 109 K CB 0.043 32.467 32.500 -0.127 0.000 0.712 109 K HN 0.254 nan 8.250 nan 0.000 0.441 110 K N -0.390 119.888 120.400 -0.204 0.000 2.148 110 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 110 K C 2.021 178.503 176.600 -0.196 0.000 1.050 110 K CA 1.197 57.381 56.287 -0.171 0.000 0.942 110 K CB -0.226 32.170 32.500 -0.173 0.000 0.724 110 K HN 0.148 nan 8.250 nan 0.000 0.446 111 F N 2.626 122.256 119.950 -0.532 0.000 2.126 111 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 111 F C 2.053 177.762 175.800 -0.152 0.000 1.096 111 F CA 1.561 59.244 58.000 -0.528 0.000 1.255 111 F CB 0.054 38.552 39.000 -0.835 0.000 0.997 111 F HN 0.012 nan 8.300 nan 0.000 0.479 112 Q N -0.401 119.420 119.800 0.035 0.000 2.488 112 Q HA -0.059 4.281 4.340 -0.000 0.000 0.211 112 Q C 0.848 176.849 176.000 0.002 0.000 0.967 112 Q CA 0.477 56.312 55.803 0.053 0.000 0.926 112 Q CB -0.144 28.629 28.738 0.057 0.000 0.992 112 Q HN 0.227 nan 8.270 nan 0.000 0.506 113 S N 0.337 116.025 115.700 -0.020 0.000 2.443 113 S HA 0.062 4.532 4.470 -0.000 0.000 0.284 113 S C 1.248 175.845 174.600 -0.006 0.000 1.206 113 S CA -0.525 57.672 58.200 -0.005 0.000 1.074 113 S CB 0.827 64.027 63.200 -0.000 0.000 0.963 113 S HN 0.077 nan 8.310 nan 0.000 0.501 114 V N 5.550 125.456 119.914 -0.013 0.000 2.343 114 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 114 V C 2.618 178.691 176.094 -0.035 0.000 1.051 114 V CA 2.264 64.543 62.300 -0.036 0.000 1.036 114 V CB -0.946 30.865 31.823 -0.020 0.000 0.654 114 V HN 0.884 nan 8.190 nan 0.000 0.451 115 S N -0.490 115.207 115.700 -0.005 0.000 2.402 115 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 115 S C 1.856 176.474 174.600 0.029 0.000 1.021 115 S CA 1.199 59.401 58.200 0.004 0.000 0.974 115 S CB -0.244 62.966 63.200 0.017 0.000 0.800 115 S HN 0.460 nan 8.310 nan 0.000 0.484 116 L N 0.804 122.067 121.223 0.066 0.000 2.109 116 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 116 L C 2.308 179.278 176.870 0.167 0.000 1.086 116 L CA 0.801 55.746 54.840 0.174 0.000 0.760 116 L CB -0.364 41.815 42.059 0.199 0.000 0.910 116 L HN 0.332 nan 8.230 nan 0.000 0.437 117 L N -0.077 121.146 121.223 -0.000 0.000 2.012 117 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 117 L C 2.535 179.244 176.870 -0.269 0.000 1.073 117 L CA 1.709 56.331 54.840 -0.364 0.000 0.748 117 L CB -0.188 41.585 42.059 -0.477 0.000 0.891 117 L HN 0.356 nan 8.230 nan 0.000 0.431 118 E N -0.337 119.762 120.200 -0.169 0.000 2.051 118 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 118 E C 1.978 178.490 176.600 -0.146 0.000 0.991 118 E CA 1.388 57.691 56.400 -0.162 0.000 0.799 118 E CB -0.103 29.516 29.700 -0.135 0.000 0.748 118 E HN 0.537 nan 8.360 nan 0.000 0.449 119 E N -0.075 120.082 120.200 -0.072 0.000 2.160 119 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 119 E C 1.822 178.344 176.600 -0.130 0.000 0.991 119 E CA 1.021 57.400 56.400 -0.036 0.000 0.810 119 E CB -0.123 29.633 29.700 0.093 0.000 0.742 119 E HN 0.300 nan 8.360 nan 0.000 0.466 120 Y N 1.149 121.192 120.300 -0.428 0.000 2.133 120 Y HA -0.184 4.366 4.550 -0.000 0.000 0.287 120 Y C 1.874 177.528 175.900 -0.411 0.000 1.134 120 Y CA 1.401 59.068 58.100 -0.721 0.000 1.133 120 Y CB -0.382 37.489 38.460 -0.982 0.000 0.987 120 Y HN -0.078 nan 8.280 nan 0.000 0.502 121 L N 0.145 121.045 121.223 -0.538 0.000 1.990 121 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 121 L C 2.659 179.299 176.870 -0.384 0.000 1.072 121 L CA 1.977 56.513 54.840 -0.507 0.000 0.755 121 L CB -0.693 41.192 42.059 -0.290 0.000 0.889 121 L HN 0.180 nan 8.230 nan 0.000 0.432 122 R N -0.037 120.299 120.500 -0.273 0.000 2.105 122 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 122 R C 2.473 178.663 176.300 -0.182 0.000 1.135 122 R CA 1.692 57.679 56.100 -0.190 0.000 0.967 122 R CB -0.393 29.823 30.300 -0.139 0.000 0.861 122 R HN 0.490 nan 8.270 nan 0.000 0.442 123 S N -0.234 115.332 115.700 -0.224 0.000 2.562 123 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 123 S C 0.902 175.381 174.600 -0.200 0.000 0.975 123 S CA -0.109 57.997 58.200 -0.157 0.000 0.918 123 S CB 0.268 63.418 63.200 -0.082 0.000 0.772 123 S HN 0.091 nan 8.310 nan 0.000 0.531 124 S N 3.338 118.830 115.700 -0.348 0.000 2.416 124 S HA 0.350 4.820 4.470 -0.000 0.000 0.287 124 S C -1.156 173.370 174.600 -0.124 0.000 1.139 124 S CA -1.608 56.403 58.200 -0.315 0.000 1.058 124 S CB 0.983 63.826 63.200 -0.595 0.000 0.967 124 S HN 0.211 nan 8.310 nan 0.000 0.495 125 P HA -0.183 nan 4.420 nan 0.000 0.216 125 P C 1.120 178.427 177.300 0.012 0.000 1.150 125 P CA 1.147 64.240 63.100 -0.013 0.000 0.837 125 P CB -0.136 31.570 31.700 0.011 0.000 0.786 126 Y N 1.479 121.741 120.300 -0.063 0.000 2.030 126 Y HA -0.273 4.277 4.550 -0.000 0.000 0.274 126 Y C 2.357 178.224 175.900 -0.055 0.000 1.153 126 Y CA 1.840 59.916 58.100 -0.040 0.000 1.115 126 Y CB -1.032 37.417 38.460 -0.017 0.000 0.969 126 Y HN -0.304 nan 8.280 nan 0.000 0.488 127 V N 0.455 120.506 119.914 0.229 0.000 2.332 127 V HA -0.401 3.719 4.120 -0.000 0.000 0.248 127 V C 2.398 178.477 176.094 -0.026 0.000 1.055 127 V CA 2.103 64.467 62.300 0.107 0.000 1.038 127 V CB -0.721 31.079 31.823 -0.038 0.000 0.651 127 V HN 0.504 nan 8.190 nan 0.000 0.450 128 M N -0.121 119.444 119.600 -0.060 0.000 2.149 128 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 128 M C 1.967 178.224 176.300 -0.072 0.000 1.064 128 M CA 1.610 56.869 55.300 -0.068 0.000 1.102 128 M CB -1.427 31.132 32.600 -0.067 0.000 1.369 128 M HN 0.428 nan 8.290 nan 0.000 0.408 129 D N 0.405 120.744 120.400 -0.102 0.000 2.108 129 D HA -0.140 4.500 4.640 -0.000 0.000 0.190 129 D C 1.190 177.431 176.300 -0.099 0.000 0.995 129 D CA 1.060 54.991 54.000 -0.115 0.000 0.834 129 D CB -0.555 40.139 40.800 -0.176 0.000 0.967 129 D HN 0.396 nan 8.370 nan 0.000 0.446 140 D N 0.385 120.800 120.400 0.026 0.000 2.309 140 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 140 D C 1.967 178.295 176.300 0.045 0.000 0.968 140 D CA 0.789 54.808 54.000 0.032 0.000 0.882 140 D CB 0.426 41.237 40.800 0.019 0.000 0.918 140 D HN 0.453 nan 8.370 nan 0.000 0.503 141 L N 0.821 122.065 121.223 0.035 0.000 2.058 141 L HA -0.332 4.008 4.340 -0.000 0.000 0.226 141 L C 2.569 179.459 176.870 0.033 0.000 1.089 141 L CA 1.679 56.531 54.840 0.020 0.000 0.799 141 L CB -0.484 41.578 42.059 0.006 0.000 0.900 141 L HN 0.278 nan 8.230 nan 0.000 0.442 142 H N 0.505 119.567 119.070 -0.015 0.000 2.265 142 H HA -0.226 4.330 4.556 -0.000 0.000 0.295 142 H C 2.387 177.708 175.328 -0.011 0.000 1.084 142 H CA 2.544 58.583 56.048 -0.015 0.000 1.261 142 H CB -0.079 29.675 29.762 -0.012 0.000 1.360 142 H HN 0.333 nan 8.280 nan 0.000 0.487 143 R N 0.199 120.819 120.500 0.199 0.000 2.117 143 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 143 R C 2.634 178.972 176.300 0.063 0.000 1.143 143 R CA 1.257 57.429 56.100 0.119 0.000 0.968 143 R CB -0.331 30.011 30.300 0.069 0.000 0.863 143 R HN 0.318 nan 8.270 nan 0.000 0.444 144 A N 1.475 124.318 122.820 0.038 0.000 1.855 144 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 144 A C 2.129 179.714 177.584 0.000 0.000 1.191 144 A CA 1.128 53.176 52.037 0.018 0.000 0.613 144 A CB -0.371 18.635 19.000 0.010 0.000 0.829 144 A HN 0.091 nan 8.150 nan 0.000 0.442 145 I N 0.021 120.565 120.570 -0.042 0.000 2.151 145 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 145 I C 2.532 178.612 176.117 -0.062 0.000 1.080 145 I CA 1.348 62.596 61.300 -0.086 0.000 1.339 145 I CB -1.385 36.506 38.000 -0.182 0.000 1.039 145 I HN 0.133 nan 8.210 nan 0.000 0.409 146 V N 1.383 121.274 119.914 -0.039 0.000 2.282 146 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 146 V C 2.794 178.898 176.094 0.016 0.000 1.057 146 V CA 2.112 64.414 62.300 0.004 0.000 1.032 146 V CB -0.982 30.885 31.823 0.073 0.000 0.645 146 V HN 0.508 nan 8.190 nan 0.000 0.447 147 A N -1.021 121.815 122.820 0.026 0.000 1.929 147 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 147 A C 2.205 179.817 177.584 0.046 0.000 1.176 147 A CA 1.366 53.423 52.037 0.034 0.000 0.628 147 A CB -0.412 18.608 19.000 0.034 0.000 0.816 147 A HN 0.487 nan 8.150 nan 0.000 0.444 148 L N 0.278 121.535 121.223 0.057 0.000 2.017 148 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 148 L C 3.073 180.029 176.870 0.142 0.000 1.073 148 L CA 1.760 56.675 54.840 0.125 0.000 0.745 148 L CB -0.413 41.718 42.059 0.120 0.000 0.894 148 L HN 0.624 nan 8.230 nan 0.000 0.432 149 S N -0.902 114.818 115.700 0.033 0.000 2.440 149 S HA -0.270 4.200 4.470 -0.000 0.000 0.238 149 S C 1.724 176.336 174.600 0.021 0.000 1.010 149 S CA 1.585 59.770 58.200 -0.025 0.000 0.972 149 S CB -0.336 62.819 63.200 -0.076 0.000 0.774 149 S HN 0.446 nan 8.310 nan 0.000 0.501 150 E N 0.705 120.932 120.200 0.045 0.000 2.418 150 E HA 0.077 4.427 4.350 -0.000 0.000 0.197 150 E C 1.603 178.241 176.600 0.063 0.000 1.026 150 E CA 0.595 57.021 56.400 0.044 0.000 0.862 150 E CB 0.060 29.779 29.700 0.032 0.000 0.799 150 E HN 0.606 nan 8.360 nan 0.000 0.518 151 K N -0.510 119.955 120.400 0.108 0.000 2.374 151 K HA 0.140 4.460 4.320 -0.000 0.000 0.196 151 K C -0.104 176.653 176.600 0.262 0.000 1.023 151 K CA -0.101 56.234 56.287 0.082 0.000 1.103 151 K CB 0.481 32.915 32.500 -0.111 0.000 0.848 151 K HN 0.043 nan 8.250 nan 0.000 0.528 152 M N 2.492 122.276 119.600 0.306 0.000 2.105 152 M HA 0.144 4.624 4.480 -0.000 0.000 0.350 152 M C -0.537 175.897 176.300 0.223 0.000 1.308 152 M CA 0.227 55.692 55.300 0.276 0.000 1.108 152 M CB 0.685 33.271 32.600 -0.023 0.000 1.622 152 M HN -0.089 nan 8.290 nan 0.000 0.468 153 K N 2.436 123.014 120.400 0.296 0.000 2.395 153 K HA 0.910 5.230 4.320 -0.000 0.000 0.247 153 K C -1.171 175.667 176.600 0.396 0.000 0.973 153 K CA -0.853 55.600 56.287 0.276 0.000 0.828 153 K CB 2.102 34.702 32.500 0.166 0.000 1.272 153 K HN 0.572 nan 8.250 nan 0.000 0.439 154 A N 0.872 123.916 122.820 0.373 0.000 2.398 154 A HA 0.645 4.965 4.320 -0.000 0.000 0.301 154 A C -1.423 176.381 177.584 0.366 0.000 1.041 154 A CA -0.800 51.461 52.037 0.374 0.000 0.711 154 A CB 1.701 20.932 19.000 0.385 0.000 1.240 154 A HN 0.382 nan 8.150 nan 0.000 0.420 155 V N 1.939 122.002 119.914 0.248 0.000 2.841 155 V HA 0.493 4.613 4.120 -0.000 0.000 0.310 155 V C -1.310 174.472 176.094 -0.520 0.000 1.090 155 V CA -0.625 61.630 62.300 -0.076 0.000 0.930 155 V CB 2.053 33.842 31.823 -0.056 0.000 1.014 155 V HN 1.013 nan 8.190 nan 0.000 0.425 156 D N 3.575 123.313 120.400 -1.103 0.000 2.308 156 D HA 0.210 4.850 4.640 -0.000 0.000 0.251 156 D C -0.207 175.741 176.300 -0.587 0.000 1.127 156 D CA 0.092 53.271 54.000 -1.367 0.000 0.876 156 D CB 1.174 41.208 40.800 -1.277 0.000 1.176 156 D HN 0.547 nan 8.370 nan 0.000 0.446 168 L N 5.031 126.105 121.223 -0.247 0.000 2.109 168 L HA 0.341 4.681 4.340 -0.000 0.000 0.207 168 L C 0.061 176.905 176.870 -0.044 0.000 1.086 168 L CA 1.818 56.576 54.840 -0.136 0.000 0.760 168 L CB -0.340 41.680 42.059 -0.064 0.000 0.910 168 L HN 0.795 nan 8.230 nan 0.000 0.437 169 Y N -4.693 115.586 120.300 -0.035 0.000 2.597 169 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 169 Y C -0.070 175.803 175.900 -0.045 0.000 1.097 169 Y CA -1.654 56.416 58.100 -0.050 0.000 1.037 169 Y CB -0.092 38.331 38.460 -0.062 0.000 1.305 169 Y HN -0.375 nan 8.280 nan 0.000 0.463 170 T N 2.966 117.592 114.554 0.120 0.000 2.919 170 T HA 0.529 4.879 4.350 -0.000 0.000 0.302 170 T C -0.347 174.455 174.700 0.171 0.000 1.031 170 T CA 0.220 62.373 62.100 0.089 0.000 1.127 170 T CB 0.145 69.058 68.868 0.075 0.000 0.952 170 T HN 0.836 nan 8.240 nan 0.000 0.540 171 S N 1.573 117.391 115.700 0.197 0.000 2.537 171 S HA 0.684 5.154 4.470 -0.000 0.000 0.270 171 S C -2.029 172.759 174.600 0.314 0.000 1.142 171 S CA -1.190 57.186 58.200 0.293 0.000 0.870 171 S CB 1.065 64.414 63.200 0.247 0.000 1.112 171 S HN 0.662 nan 8.310 nan 0.000 0.466 172 W N 0.747 122.157 121.300 0.183 0.000 2.819 172 W HA 0.611 5.271 4.660 -0.000 0.000 0.337 172 W C -0.594 175.958 176.519 0.054 0.000 1.077 172 W CA -0.392 57.023 57.345 0.117 0.000 1.226 172 W CB 2.325 31.860 29.460 0.125 0.000 1.419 172 W HN 0.662 nan 8.180 nan 0.000 0.502 173 T N 4.538 119.207 114.554 0.192 0.000 2.743 173 T HA 0.534 4.884 4.350 -0.000 0.000 0.292 173 T C -0.299 174.475 174.700 0.123 0.000 0.972 173 T CA -0.517 61.658 62.100 0.124 0.000 0.967 173 T CB -0.034 68.871 68.868 0.061 0.000 0.926 173 T HN 0.060 nan 8.240 nan 0.000 0.459 174 L N 3.609 124.873 121.223 0.068 0.000 2.289 174 L HA 0.700 5.040 4.340 -0.000 0.000 0.285 174 L C 0.447 177.409 176.870 0.154 0.000 1.049 174 L CA -0.630 54.230 54.840 0.032 0.000 0.804 174 L CB 1.123 43.045 42.059 -0.227 0.000 1.195 174 L HN 0.670 nan 8.230 nan 0.000 0.428 175 S N 1.769 117.617 115.700 0.246 0.000 2.564 175 S HA 0.757 5.227 4.470 -0.000 0.000 0.274 175 S C -1.159 173.644 174.600 0.338 0.000 1.124 175 S CA -0.754 57.583 58.200 0.229 0.000 0.869 175 S CB 2.375 65.648 63.200 0.122 0.000 1.105 175 S HN 0.385 nan 8.310 nan 0.000 0.472 176 F N 1.559 121.568 119.950 0.100 0.000 2.556 176 F HA 0.723 5.250 4.527 -0.000 0.000 0.314 176 F C -0.401 175.417 175.800 0.030 0.000 1.106 176 F CA -0.207 57.835 58.000 0.071 0.000 0.911 176 F CB 2.276 41.327 39.000 0.085 0.000 1.190 176 F HN 0.874 nan 8.300 nan 0.000 0.448 177 T N 4.362 118.491 114.554 -0.708 0.000 2.829 177 T HA 0.910 5.260 4.350 -0.000 0.000 0.280 177 T C -1.202 173.035 174.700 -0.772 0.000 0.999 177 T CA -0.091 61.652 62.100 -0.595 0.000 0.983 177 T CB 1.034 69.661 68.868 -0.401 0.000 0.968 177 T HN 1.122 nan 8.240 nan 0.000 0.446 178 A N 5.239 127.857 122.820 -0.338 0.000 2.594 178 A HA 0.834 5.153 4.320 -0.000 0.000 0.291 178 A C -2.357 175.335 177.584 0.181 0.000 1.105 178 A CA -1.610 50.356 52.037 -0.118 0.000 0.694 178 A CB 0.877 19.856 19.000 -0.036 0.000 1.291 178 A HN 0.574 nan 8.150 nan 0.000 0.410 179 P HA -0.087 nan 4.420 nan 0.000 0.208 179 P C 0.573 177.921 177.300 0.079 0.000 1.189 179 P CA 1.731 64.892 63.100 0.101 0.000 0.931 179 P CB -0.265 31.461 31.700 0.043 0.000 0.783 180 T N -0.554 114.054 114.554 0.091 0.000 2.926 180 T HA 0.077 4.427 4.350 -0.000 0.000 0.307 180 T C 1.509 176.299 174.700 0.150 0.000 1.059 180 T CA 0.408 62.566 62.100 0.097 0.000 1.122 180 T CB 0.595 69.531 68.868 0.113 0.000 0.972 180 T HN 0.187 nan 8.240 nan 0.000 0.545 181 S N 0.992 116.776 115.700 0.140 0.000 2.371 181 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 181 S C 1.735 176.416 174.600 0.135 0.000 1.029 181 S CA 0.834 59.127 58.200 0.154 0.000 0.978 181 S CB -0.420 62.860 63.200 0.133 0.000 0.833 181 S HN 0.752 nan 8.310 nan 0.000 0.466 182 E N 1.040 121.314 120.200 0.124 0.000 2.204 182 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 182 E C 2.092 178.786 176.600 0.157 0.000 0.990 182 E CA 0.991 57.467 56.400 0.125 0.000 0.821 182 E CB -0.165 29.607 29.700 0.120 0.000 0.750 182 E HN 0.798 nan 8.360 nan 0.000 0.477 183 E N -0.043 120.281 120.200 0.208 0.000 2.072 183 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 183 E C 1.976 178.723 176.600 0.245 0.000 0.985 183 E CA 0.812 57.375 56.400 0.272 0.000 0.801 183 E CB -0.054 29.847 29.700 0.335 0.000 0.750 183 E HN 0.254 nan 8.360 nan 0.000 0.452 184 A N 1.324 124.282 122.820 0.230 0.000 1.873 184 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 184 A C 2.162 179.917 177.584 0.286 0.000 1.193 184 A CA 2.005 54.207 52.037 0.275 0.000 0.629 184 A CB -0.803 18.272 19.000 0.126 0.000 0.826 184 A HN 0.402 nan 8.150 nan 0.000 0.447 185 Q N -1.267 118.630 119.800 0.162 0.000 2.079 185 Q HA -0.145 4.194 4.340 -0.000 0.000 0.200 185 Q C 2.107 178.144 176.000 0.062 0.000 0.974 185 Q CA 1.937 57.805 55.803 0.109 0.000 0.840 185 Q CB -0.234 28.547 28.738 0.072 0.000 0.898 185 Q HN 0.642 nan 8.270 nan 0.000 0.430 186 T N 0.233 114.786 114.554 -0.002 0.000 2.746 186 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 186 T C 1.842 176.451 174.700 -0.151 0.000 1.039 186 T CA 1.400 63.416 62.100 -0.140 0.000 1.142 186 T CB -0.123 68.508 68.868 -0.394 0.000 0.866 186 T HN 0.105 nan 8.240 nan 0.000 0.444 187 V N 1.244 121.093 119.914 -0.107 0.000 2.323 187 V HA -0.062 4.058 4.120 -0.000 0.000 0.244 187 V C 2.357 178.389 176.094 -0.104 0.000 1.041 187 V CA 1.137 63.363 62.300 -0.122 0.000 1.025 187 V CB -0.693 30.984 31.823 -0.243 0.000 0.656 187 V HN 0.303 nan 8.190 nan 0.000 0.451 188 L N 0.252 121.481 121.223 0.010 0.000 1.989 188 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 188 L C 2.676 179.620 176.870 0.124 0.000 1.071 188 L CA 2.501 57.407 54.840 0.110 0.000 0.749 188 L CB -0.841 41.354 42.059 0.226 0.000 0.890 188 L HN 0.320 nan 8.230 nan 0.000 0.431 189 S N -0.685 115.075 115.700 0.100 0.000 2.374 189 S HA -0.183 4.286 4.470 -0.000 0.000 0.227 189 S C 2.000 176.661 174.600 0.103 0.000 1.037 189 S CA 1.468 59.734 58.200 0.110 0.000 1.024 189 S CB -0.939 62.303 63.200 0.071 0.000 0.861 189 S HN 0.709 nan 8.310 nan 0.000 0.456 190 G N -0.824 108.015 108.800 0.064 0.000 2.408 190 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 190 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 190 G C 1.331 176.145 174.900 -0.143 0.000 1.150 190 G CA 0.926 46.079 45.100 0.088 0.000 0.776 190 G HN 0.600 nan 8.290 nan 0.000 0.542 191 Y N 1.258 121.227 120.300 -0.552 0.000 2.220 191 Y HA 0.084 4.634 4.550 -0.000 0.000 0.291 191 Y C 2.544 178.333 175.900 -0.186 0.000 1.129 191 Y CA 0.473 58.066 58.100 -0.846 0.000 1.161 191 Y CB -0.267 37.727 38.460 -0.776 0.000 0.997 191 Y HN 0.178 nan 8.280 nan 0.000 0.522 192 I N 0.011 120.593 120.570 0.019 0.000 2.163 192 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 192 I C 1.997 178.237 176.117 0.205 0.000 1.085 192 I CA 1.835 63.244 61.300 0.183 0.000 1.347 192 I CB -0.462 37.709 38.000 0.285 0.000 1.044 192 I HN 0.096 nan 8.210 nan 0.000 0.408 193 D N -0.062 120.437 120.400 0.164 0.000 2.123 193 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 193 D C 1.912 178.279 176.300 0.112 0.000 0.992 193 D CA 1.354 55.441 54.000 0.146 0.000 0.833 193 D CB -0.356 40.526 40.800 0.137 0.000 0.954 193 D HN 0.391 nan 8.370 nan 0.000 0.455 194 Y N 0.939 121.200 120.300 -0.065 0.000 2.114 194 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 194 Y C 2.082 177.927 175.900 -0.092 0.000 1.143 194 Y CA 1.343 59.404 58.100 -0.065 0.000 1.135 194 Y CB -0.136 38.249 38.460 -0.125 0.000 0.980 194 Y HN -0.095 nan 8.280 nan 0.000 0.499 195 I N -0.344 120.176 120.570 -0.083 0.000 2.252 195 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 195 I C 2.711 178.828 176.117 0.000 0.000 1.102 195 I CA 1.787 62.980 61.300 -0.179 0.000 1.385 195 I CB -1.584 36.176 38.000 -0.401 0.000 1.064 195 I HN 0.369 nan 8.210 nan 0.000 0.414 196 S N 1.354 117.164 115.700 0.183 0.000 2.359 196 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 196 S C 2.305 176.854 174.600 -0.085 0.000 1.035 196 S CA 1.723 60.012 58.200 0.148 0.000 1.018 196 S CB -0.239 63.048 63.200 0.146 0.000 0.876 196 S HN 0.447 nan 8.310 nan 0.000 0.448 197 A N 1.103 123.854 122.820 -0.115 0.000 1.940 197 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 197 A C 2.174 179.644 177.584 -0.190 0.000 1.176 197 A CA 1.625 53.561 52.037 -0.168 0.000 0.631 197 A CB -0.821 18.097 19.000 -0.137 0.000 0.814 197 A HN 0.538 nan 8.150 nan 0.000 0.446 198 L N -0.588 120.506 121.223 -0.215 0.000 2.056 198 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 198 L C 2.695 179.497 176.870 -0.114 0.000 1.078 198 L CA 1.878 56.601 54.840 -0.195 0.000 0.749 198 L CB -0.702 41.202 42.059 -0.258 0.000 0.901 198 L HN 0.351 nan 8.230 nan 0.000 0.433 199 V N -1.478 118.388 119.914 -0.080 0.000 2.427 199 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 199 V C 2.389 178.447 176.094 -0.060 0.000 1.051 199 V CA 1.872 64.160 62.300 -0.020 0.000 1.048 199 V CB -0.232 31.640 31.823 0.081 0.000 0.666 199 V HN 0.255 nan 8.190 nan 0.000 0.456 200 V N 0.236 119.996 119.914 -0.256 0.000 2.407 200 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 200 V C 2.551 178.591 176.094 -0.090 0.000 1.055 200 V CA 2.841 64.908 62.300 -0.389 0.000 1.049 200 V CB -0.757 30.567 31.823 -0.832 0.000 0.662 200 V HN 0.743 nan 8.190 nan 0.000 0.455 201 K N -0.260 120.083 120.400 -0.096 0.000 1.991 201 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 201 K C 2.218 178.816 176.600 -0.004 0.000 1.049 201 K CA 2.433 58.691 56.287 -0.048 0.000 0.932 201 K CB -0.328 32.129 32.500 -0.071 0.000 0.717 201 K HN 0.670 nan 8.250 nan 0.000 0.441 202 E N -0.104 120.095 120.200 -0.002 0.000 2.110 202 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 202 E C 2.052 178.688 176.600 0.059 0.000 0.988 202 E CA 1.253 57.666 56.400 0.022 0.000 0.804 202 E CB 0.090 29.799 29.700 0.015 0.000 0.745 202 E HN 0.290 nan 8.360 nan 0.000 0.458 203 S N 1.228 116.993 115.700 0.109 0.000 2.368 203 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 203 S C 2.256 176.939 174.600 0.138 0.000 1.030 203 S CA 1.326 59.626 58.200 0.166 0.000 0.999 203 S CB -0.373 63.034 63.200 0.346 0.000 0.844 203 S HN 0.377 nan 8.310 nan 0.000 0.459 204 I N 0.604 121.257 120.570 0.139 0.000 2.353 204 I HA -0.034 4.135 4.170 -0.000 0.000 0.248 204 I C 2.292 178.445 176.117 0.061 0.000 1.119 204 I CA 1.454 62.813 61.300 0.099 0.000 1.417 204 I CB -0.450 37.597 38.000 0.079 0.000 1.078 204 I HN 0.161 nan 8.210 nan 0.000 0.421 205 E N 1.875 122.102 120.200 0.046 0.000 2.085 205 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 205 E C 1.914 178.530 176.600 0.027 0.000 0.994 205 E CA 1.858 58.275 56.400 0.028 0.000 0.801 205 E CB -0.148 29.563 29.700 0.018 0.000 0.743 205 E HN 0.674 nan 8.360 nan 0.000 0.453 206 N N -0.574 118.146 118.700 0.033 0.000 2.120 206 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 206 N C 1.872 177.391 175.510 0.014 0.000 1.024 206 N CA 1.181 54.243 53.050 0.020 0.000 0.852 206 N CB 0.109 38.608 38.487 0.021 0.000 1.003 206 N HN -0.001 nan 8.380 nan 0.000 0.424 207 V N 1.424 121.357 119.914 0.032 0.000 2.343 207 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 207 V C 2.203 178.317 176.094 0.033 0.000 1.051 207 V CA 1.563 63.885 62.300 0.037 0.000 1.036 207 V CB -0.447 31.443 31.823 0.112 0.000 0.654 207 V HN 0.266 nan 8.190 nan 0.000 0.451 208 R N 0.035 120.555 120.500 0.033 0.000 2.081 208 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 208 R C 2.280 178.589 176.300 0.015 0.000 1.131 208 R CA 1.584 57.698 56.100 0.023 0.000 0.960 208 R CB -0.415 29.896 30.300 0.019 0.000 0.856 208 R HN 0.523 nan 8.270 nan 0.000 0.436 209 N N 0.960 119.667 118.700 0.012 0.000 2.069 209 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 209 N C 1.470 176.982 175.510 0.003 0.000 1.031 209 N CA 1.426 54.480 53.050 0.007 0.000 0.852 209 N CB -0.118 38.371 38.487 0.005 0.000 1.018 209 N HN 0.233 nan 8.380 nan 0.000 0.423 210 K N 0.201 120.598 120.400 -0.004 0.000 2.097 210 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 210 K C 1.872 178.468 176.600 -0.006 0.000 1.050 210 K CA 0.472 56.750 56.287 -0.015 0.000 0.938 210 K CB -0.175 32.306 32.500 -0.033 0.000 0.718 210 K HN 0.032 nan 8.250 nan 0.000 0.442 211 L N 1.900 123.125 121.223 0.004 0.000 2.056 211 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 211 L C 2.159 179.038 176.870 0.015 0.000 1.078 211 L CA 1.763 56.609 54.840 0.010 0.000 0.749 211 L CB -0.393 41.675 42.059 0.014 0.000 0.901 211 L HN 0.169 nan 8.230 nan 0.000 0.433 212 E N -0.628 119.580 120.200 0.015 0.000 2.058 212 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 212 E C 2.220 178.838 176.600 0.029 0.000 0.997 212 E CA 1.786 58.197 56.400 0.019 0.000 0.801 212 E CB -0.157 29.552 29.700 0.016 0.000 0.746 212 E HN 0.499 nan 8.360 nan 0.000 0.450 213 I N 1.189 121.774 120.570 0.025 0.000 2.226 213 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 213 I C 2.443 178.600 176.117 0.067 0.000 1.100 213 I CA 1.189 62.511 61.300 0.037 0.000 1.374 213 I CB -0.200 37.805 38.000 0.009 0.000 1.057 213 I HN -0.015 nan 8.210 nan 0.000 0.413 214 K N 0.020 120.446 120.400 0.045 0.000 2.057 214 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 214 K C 2.080 178.745 176.600 0.108 0.000 1.049 214 K CA 1.957 58.286 56.287 0.071 0.000 0.931 214 K CB -0.453 32.064 32.500 0.029 0.000 0.714 214 K HN 0.334 nan 8.250 nan 0.000 0.440 215 T N 1.238 115.830 114.554 0.063 0.000 2.708 215 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 215 T C 1.917 176.651 174.700 0.056 0.000 1.037 215 T CA 1.698 63.826 62.100 0.047 0.000 1.146 215 T CB -0.182 68.700 68.868 0.024 0.000 0.865 215 T HN 0.414 nan 8.240 nan 0.000 0.435 216 Q N -0.069 119.771 119.800 0.067 0.000 2.061 216 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 216 Q C 2.113 178.161 176.000 0.081 0.000 0.984 216 Q CA 1.545 57.385 55.803 0.061 0.000 0.846 216 Q CB -0.362 28.415 28.738 0.064 0.000 0.902 216 Q HN 0.548 nan 8.270 nan 0.000 0.421 217 F N 1.487 121.433 119.950 -0.007 0.000 2.051 217 F HA -0.175 4.352 4.527 -0.000 0.000 0.296 217 F C 2.100 177.897 175.800 -0.006 0.000 1.122 217 F CA 1.796 59.793 58.000 -0.006 0.000 1.201 217 F CB -0.165 38.830 39.000 -0.008 0.000 0.978 217 F HN 0.094 nan 8.300 nan 0.000 0.472 218 E N 0.670 120.908 120.200 0.064 0.000 2.209 218 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 218 E C 2.160 178.689 176.600 -0.119 0.000 0.993 218 E CA 0.985 57.349 56.400 -0.060 0.000 0.819 218 E CB -0.455 29.288 29.700 0.071 0.000 0.745 218 E HN 0.487 nan 8.360 nan 0.000 0.477 219 K N 1.233 121.587 120.400 -0.076 0.000 2.007 219 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 219 K C 1.803 178.342 176.600 -0.102 0.000 1.047 219 K CA 1.102 57.350 56.287 -0.064 0.000 0.937 219 K CB 0.078 32.561 32.500 -0.028 0.000 0.718 219 K HN 0.084 nan 8.250 nan 0.000 0.438 220 E N 0.280 120.401 120.200 -0.133 0.000 2.152 220 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 220 E C 2.089 178.567 176.600 -0.202 0.000 0.983 220 E CA 0.568 56.885 56.400 -0.139 0.000 0.818 220 E CB 0.154 29.786 29.700 -0.113 0.000 0.758 220 E HN 0.143 nan 8.360 nan 0.000 0.467 221 K N 0.799 120.989 120.400 -0.351 0.000 2.103 221 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 221 K C 2.174 178.654 176.600 -0.200 0.000 1.052 221 K CA 0.417 56.487 56.287 -0.363 0.000 0.945 221 K CB -0.206 31.914 32.500 -0.633 0.000 0.722 221 K HN 0.094 nan 8.250 nan 0.000 0.443 222 L N 1.130 122.258 121.223 -0.159 0.000 2.017 222 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 222 L C 2.225 179.054 176.870 -0.069 0.000 1.073 222 L CA 1.913 56.699 54.840 -0.089 0.000 0.745 222 L CB -0.797 41.225 42.059 -0.061 0.000 0.894 222 L HN 0.123 nan 8.230 nan 0.000 0.432 223 A N -1.123 121.654 122.820 -0.071 0.000 1.903 223 A HA -0.355 3.965 4.320 -0.000 0.000 0.219 223 A C 2.335 179.889 177.584 -0.050 0.000 1.191 223 A CA 2.323 54.328 52.037 -0.052 0.000 0.638 223 A CB -0.796 18.173 19.000 -0.051 0.000 0.823 223 A HN 0.659 nan 8.150 nan 0.000 0.451 224 Q N -1.103 118.656 119.800 -0.068 0.000 2.046 224 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 224 Q C 1.293 177.265 176.000 -0.046 0.000 0.975 224 Q CA 1.585 57.354 55.803 -0.057 0.000 0.836 224 Q CB -0.142 28.552 28.738 -0.074 0.000 0.896 224 Q HN 0.587 nan 8.270 nan 0.000 0.428 225 D N -0.123 120.245 120.400 -0.054 0.000 2.264 225 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 225 D C 1.773 178.058 176.300 -0.026 0.000 0.966 225 D CA 0.755 54.732 54.000 -0.037 0.000 0.864 225 D CB 0.045 40.822 40.800 -0.038 0.000 0.933 225 D HN 0.207 nan 8.370 nan 0.000 0.499 226 R N -0.123 120.361 120.500 -0.027 0.000 2.090 226 R HA 0.068 4.408 4.340 -0.000 0.000 0.228 226 R C 2.363 178.653 176.300 -0.016 0.000 1.110 226 R CA 0.533 56.622 56.100 -0.019 0.000 0.973 226 R CB 0.003 30.292 30.300 -0.018 0.000 0.869 226 R HN 0.234 nan 8.270 nan 0.000 0.440 227 I N 0.752 121.310 120.570 -0.019 0.000 2.286 227 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 227 I C 2.120 178.229 176.117 -0.013 0.000 1.104 227 I CA 1.226 62.517 61.300 -0.015 0.000 1.397 227 I CB -0.200 37.790 38.000 -0.016 0.000 1.072 227 I HN 0.107 nan 8.210 nan 0.000 0.417 228 K N 0.322 120.713 120.400 -0.015 0.000 2.063 228 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 228 K C 2.185 178.780 176.600 -0.009 0.000 1.048 228 K CA 1.349 57.629 56.287 -0.011 0.000 0.928 228 K CB -0.067 32.425 32.500 -0.013 0.000 0.713 228 K HN 0.266 nan 8.250 nan 0.000 0.442 229 M N 0.642 120.236 119.600 -0.010 0.000 2.200 229 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 229 M C 2.088 178.384 176.300 -0.007 0.000 1.066 229 M CA 1.136 56.432 55.300 -0.008 0.000 1.127 229 M CB -0.286 32.309 32.600 -0.008 0.000 1.379 229 M HN -0.009 nan 8.290 nan 0.000 0.420 230 K N 0.959 121.354 120.400 -0.008 0.000 2.009 230 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 230 K C 1.551 178.148 176.600 -0.006 0.000 1.049 230 K CA 1.378 57.660 56.287 -0.007 0.000 0.929 230 K CB -0.568 31.927 32.500 -0.008 0.000 0.714 230 K HN 0.318 nan 8.250 nan 0.000 0.440 231 N N 1.054 119.751 118.700 -0.005 0.000 2.149 231 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 231 N C 1.777 177.286 175.510 -0.002 0.000 1.019 231 N CA 0.939 53.987 53.050 -0.003 0.000 0.857 231 N CB -0.186 38.300 38.487 -0.002 0.000 0.997 231 N HN 0.242 nan 8.380 nan 0.000 0.426 232 Q N 0.399 120.197 119.800 -0.003 0.000 2.084 232 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 232 Q C 2.092 178.090 176.000 -0.003 0.000 0.978 232 Q CA 0.643 56.444 55.803 -0.003 0.000 0.844 232 Q CB -0.525 28.210 28.738 -0.004 0.000 0.898 232 Q HN 0.281 nan 8.270 nan 0.000 0.426 233 L N 1.537 122.757 121.223 -0.004 0.000 2.046 233 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 233 L C 1.407 178.273 176.870 -0.007 0.000 1.077 233 L CA 1.915 56.752 54.840 -0.005 0.000 0.747 233 L CB -0.737 41.318 42.059 -0.006 0.000 0.896 233 L HN 0.059 nan 8.230 nan 0.000 0.432 234 D N -0.152 120.244 120.400 -0.006 0.000 2.117 234 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 234 D C 2.189 178.486 176.300 -0.005 0.000 0.987 234 D CA 1.551 55.547 54.000 -0.008 0.000 0.829 234 D CB -0.201 40.595 40.800 -0.006 0.000 0.961 234 D HN 0.479 nan 8.370 nan 0.000 0.460 235 A N 0.730 123.551 122.820 0.002 0.000 1.929 235 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 235 A C 1.941 179.532 177.584 0.012 0.000 1.176 235 A CA 1.168 53.212 52.037 0.011 0.000 0.628 235 A CB -0.378 18.629 19.000 0.013 0.000 0.816 235 A HN 0.091 nan 8.150 nan 0.000 0.444 236 N N 0.070 118.772 118.700 0.003 0.000 2.244 236 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 236 N C 1.476 176.988 175.510 0.003 0.000 1.016 236 N CA 1.081 54.134 53.050 0.005 0.000 0.866 236 N CB -0.396 38.091 38.487 0.000 0.000 0.980 236 N HN 0.560 nan 8.380 nan 0.000 0.430 237 I N 0.892 121.455 120.570 -0.011 0.000 2.202 237 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 237 I C 2.182 178.260 176.117 -0.064 0.000 1.091 237 I CA 0.949 62.231 61.300 -0.030 0.000 1.368 237 I CB -0.095 37.885 38.000 -0.033 0.000 1.058 237 I HN 0.107 nan 8.210 nan 0.000 0.410 238 Q N 0.244 120.001 119.800 -0.073 0.000 2.096 238 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 238 Q C 2.254 178.172 176.000 -0.137 0.000 0.982 238 Q CA 1.584 57.287 55.803 -0.167 0.000 0.850 238 Q CB -0.546 28.145 28.738 -0.077 0.000 0.901 238 Q HN 0.477 nan 8.270 nan 0.000 0.422 239 R N 0.279 120.820 120.500 0.068 0.000 2.096 239 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 239 R C 2.219 178.653 176.300 0.223 0.000 1.127 239 R CA 0.864 57.112 56.100 0.247 0.000 0.968 239 R CB -0.229 30.143 30.300 0.121 0.000 0.861 239 R HN 0.155 nan 8.270 nan 0.000 0.440 240 L N 1.367 122.635 121.223 0.075 0.000 2.093 240 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 240 L C 1.641 178.521 176.870 0.016 0.000 1.085 240 L CA 1.677 56.551 54.840 0.055 0.000 0.755 240 L CB -0.804 41.264 42.059 0.016 0.000 0.904 240 L HN 0.215 nan 8.230 nan 0.000 0.435 241 N N -0.724 117.924 118.700 -0.085 0.000 2.036 241 N HA -0.263 4.477 4.740 -0.000 0.000 0.195 241 N C 1.935 177.386 175.510 -0.097 0.000 1.037 241 N CA 2.117 55.068 53.050 -0.164 0.000 0.855 241 N CB -0.431 37.832 38.487 -0.373 0.000 1.033 241 N HN 0.543 nan 8.380 nan 0.000 0.423 242 Y N 0.587 120.893 120.300 0.009 0.000 2.314 242 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 242 Y C 2.701 178.523 175.900 -0.130 0.000 1.129 242 Y CA 0.339 58.363 58.100 -0.127 0.000 1.201 242 Y CB -0.042 38.261 38.460 -0.262 0.000 0.999 242 Y HN 0.009 nan 8.280 nan 0.000 0.541 243 S N 0.575 116.393 115.700 0.197 0.000 2.365 243 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 243 S C 1.972 176.611 174.600 0.065 0.000 1.039 243 S CA 1.447 59.742 58.200 0.159 0.000 1.033 243 S CB -0.616 62.686 63.200 0.170 0.000 0.887 243 S HN 0.307 nan 8.310 nan 0.000 0.447 244 L N 2.374 123.623 121.223 0.043 0.000 1.989 244 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 244 L C 1.646 178.520 176.870 0.007 0.000 1.071 244 L CA 2.019 56.868 54.840 0.016 0.000 0.749 244 L CB -0.905 41.156 42.059 0.002 0.000 0.890 244 L HN 0.153 nan 8.230 nan 0.000 0.431 245 D N -0.409 119.996 120.400 0.009 0.000 2.123 245 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 245 D C 2.312 178.594 176.300 -0.029 0.000 0.992 245 D CA 1.999 55.997 54.000 -0.004 0.000 0.833 245 D CB -0.265 40.544 40.800 0.016 0.000 0.954 245 D HN 0.459 nan 8.370 nan 0.000 0.455 246 I N 1.036 121.577 120.570 -0.048 0.000 2.315 246 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 246 I C 2.478 178.582 176.117 -0.021 0.000 1.117 246 I CA 0.881 62.147 61.300 -0.056 0.000 1.404 246 I CB -0.283 37.667 38.000 -0.084 0.000 1.071 246 I HN -0.076 nan 8.210 nan 0.000 0.419 247 A N 1.190 124.007 122.820 -0.005 0.000 1.902 247 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 247 A C 2.113 179.689 177.584 -0.012 0.000 1.181 247 A CA 1.905 53.940 52.037 -0.004 0.000 0.623 247 A CB -0.631 18.370 19.000 0.003 0.000 0.818 247 A HN 0.398 nan 8.150 nan 0.000 0.443 248 N N 0.384 119.076 118.700 -0.012 0.000 2.106 248 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 248 N C 1.941 177.441 175.510 -0.017 0.000 1.029 248 N CA 1.627 54.669 53.050 -0.014 0.000 0.848 248 N CB -0.655 37.826 38.487 -0.011 0.000 1.007 248 N HN 0.442 nan 8.380 nan 0.000 0.423 249 A N 0.758 123.566 122.820 -0.021 0.000 1.978 249 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 249 A C 2.093 179.665 177.584 -0.021 0.000 1.170 249 A CA 1.897 53.920 52.037 -0.023 0.000 0.636 249 A CB -0.576 18.405 19.000 -0.032 0.000 0.810 249 A HN 0.330 nan 8.150 nan 0.000 0.448 250 A N -1.782 121.026 122.820 -0.020 0.000 2.251 250 A HA 0.425 4.744 4.320 -0.000 0.000 0.209 250 A C 1.709 179.282 177.584 -0.019 0.000 1.187 250 A CA 1.092 53.119 52.037 -0.018 0.000 0.823 250 A CB -0.964 18.027 19.000 -0.015 0.000 0.846 250 A HN 1.898 nan 8.150 nan 0.000 0.486 251 G N -0.291 108.498 108.800 -0.019 0.000 2.221 251 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 251 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 251 G C -0.018 174.865 174.900 -0.027 0.000 1.041 251 G CA 0.450 45.538 45.100 -0.020 0.000 0.807 251 G HN 0.584 nan 8.290 nan 0.000 0.502 252 I N 0.000 120.552 120.570 -0.030 0.000 2.310 252 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 252 I C 1.286 177.380 176.117 -0.038 0.000 1.073 252 I CA -0.567 60.706 61.300 -0.044 0.000 1.216 252 I CB 0.953 38.925 38.000 -0.046 0.000 1.415 252 I HN 0.037 nan 8.210 nan 0.000 0.480 253 K N 3.827 124.204 120.400 -0.038 0.000 2.214 253 K HA 0.225 4.545 4.320 -0.000 0.000 0.201 253 K C 0.507 177.089 176.600 -0.031 0.000 1.049 253 K CA 0.294 56.565 56.287 -0.026 0.000 0.978 253 K CB 0.368 32.858 32.500 -0.017 0.000 0.842 253 K HN 0.380 nan 8.250 nan 0.000 0.474 254 K N 2.038 122.408 120.400 -0.049 0.000 2.118 254 K HA 0.288 4.608 4.320 -0.000 0.000 0.267 254 K C -2.638 173.884 176.600 -0.130 0.000 0.991 254 K CA -2.135 54.119 56.287 -0.056 0.000 0.916 254 K CB 1.034 33.517 32.500 -0.028 0.000 1.041 254 K HN -0.179 nan 8.250 nan 0.000 0.455 255 P HA -0.072 nan 4.420 nan 0.000 0.265 255 P C -0.271 176.769 177.300 -0.434 0.000 1.187 255 P CA -0.109 62.906 63.100 -0.141 0.000 0.766 255 P CB 0.449 32.153 31.700 0.007 0.000 0.820 256 V N 5.070 124.791 119.914 -0.322 0.000 2.686 256 V HA 0.206 4.326 4.120 -0.000 0.000 0.295 256 V C -0.528 175.326 176.094 -0.401 0.000 1.055 256 V CA 0.320 62.373 62.300 -0.410 0.000 1.050 256 V CB -0.494 31.222 31.823 -0.178 0.000 0.984 256 V HN 0.422 nan 8.190 nan 0.000 0.482 267 P HA -0.021 nan 4.420 nan 0.000 0.219 267 P C 0.295 177.539 177.300 -0.093 0.000 1.150 267 P CA 0.903 63.982 63.100 -0.034 0.000 0.814 267 P CB 0.536 32.217 31.700 -0.032 0.000 0.787 268 D N -0.895 119.423 120.400 -0.136 0.000 2.290 268 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 268 D C 0.132 176.075 176.300 -0.596 0.000 0.967 268 D CA 0.857 54.606 54.000 -0.417 0.000 0.893 268 D CB 0.013 40.510 40.800 -0.506 0.000 1.037 268 D HN 0.213 nan 8.370 nan 0.000 0.477 269 F N 1.044 121.010 119.950 0.027 0.000 2.434 269 F HA 0.247 4.774 4.527 -0.000 0.000 0.367 269 F C 0.392 176.207 175.800 0.026 0.000 1.093 269 F CA -0.845 57.179 58.000 0.039 0.000 1.085 269 F CB 1.608 40.643 39.000 0.058 0.000 1.322 269 F HN -0.329 nan 8.300 nan 0.000 0.452 270 S N 2.249 118.027 115.700 0.130 0.000 2.549 270 S HA 0.269 4.739 4.470 -0.000 0.000 0.286 270 S C 0.522 175.175 174.600 0.088 0.000 1.314 270 S CA 0.099 58.348 58.200 0.082 0.000 1.062 270 S CB 0.450 63.677 63.200 0.046 0.000 0.865 270 S HN 0.622 nan 8.310 nan 0.000 0.498 271 I N 3.492 124.098 120.570 0.059 0.000 4.655 271 I HA 0.122 4.292 4.170 -0.000 0.000 0.333 271 I C 1.769 177.894 176.117 0.013 0.000 1.312 271 I CA 0.404 61.729 61.300 0.042 0.000 1.270 271 I CB 0.183 38.210 38.000 0.044 0.000 1.318 271 I HN 0.713 nan 8.210 nan 0.000 0.456 272 S N 0.609 116.315 115.700 0.011 0.000 2.419 272 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 272 S C 1.871 176.461 174.600 -0.016 0.000 1.016 272 S CA 1.111 59.306 58.200 -0.007 0.000 0.974 272 S CB -0.460 62.743 63.200 0.005 0.000 0.786 272 S HN 0.405 nan 8.310 nan 0.000 0.492 273 L N 1.986 123.210 121.223 0.001 0.000 2.201 273 L HA 0.228 4.568 4.340 -0.000 0.000 0.212 273 L C 1.030 177.893 176.870 -0.011 0.000 1.105 273 L CA 1.392 56.234 54.840 0.004 0.000 0.775 273 L CB -1.426 40.642 42.059 0.014 0.000 0.913 273 L HN 0.526 nan 8.230 nan 0.000 0.440 274 G N -2.613 106.176 108.800 -0.018 0.000 2.733 274 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 274 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 274 G C 0.618 175.512 174.900 -0.010 0.000 1.373 274 G CA -0.121 44.963 45.100 -0.026 0.000 0.838 274 G HN 0.700 nan 8.290 nan 0.000 0.588 275 A N 0.137 122.951 122.820 -0.011 0.000 1.933 275 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 275 A C 2.076 179.659 177.584 -0.002 0.000 1.175 275 A CA 2.523 54.557 52.037 -0.005 0.000 0.628 275 A CB -0.387 18.609 19.000 -0.007 0.000 0.814 275 A HN 0.786 nan 8.150 nan 0.000 0.444 276 D N -0.182 120.216 120.400 -0.003 0.000 2.092 276 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 276 D C 2.120 178.423 176.300 0.005 0.000 0.994 276 D CA 1.693 55.694 54.000 0.002 0.000 0.828 276 D CB -0.753 40.050 40.800 0.005 0.000 0.963 276 D HN 0.407 nan 8.370 nan 0.000 0.450 277 G N 1.106 109.910 108.800 0.007 0.000 2.404 277 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 277 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 277 G C 1.664 176.569 174.900 0.008 0.000 1.174 277 G CA 0.281 45.386 45.100 0.010 0.000 0.780 277 G HN 0.176 nan 8.290 nan 0.000 0.537 278 I N 1.134 121.709 120.570 0.008 0.000 2.194 278 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 278 I C 2.506 178.627 176.117 0.005 0.000 1.093 278 I CA 1.595 62.901 61.300 0.010 0.000 1.355 278 I CB -0.980 37.029 38.000 0.014 0.000 1.046 278 I HN 0.368 nan 8.210 nan 0.000 0.413 279 E N 0.626 120.828 120.200 0.002 0.000 2.058 279 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 279 E C 2.329 178.928 176.600 -0.002 0.000 0.997 279 E CA 1.558 57.957 56.400 -0.002 0.000 0.801 279 E CB 0.031 29.730 29.700 -0.002 0.000 0.746 279 E HN 0.196 nan 8.360 nan 0.000 0.450 280 R N 1.086 121.587 120.500 0.001 0.000 2.075 280 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 280 R C 2.130 178.430 176.300 0.001 0.000 1.114 280 R CA 1.713 57.814 56.100 0.001 0.000 0.972 280 R CB -0.198 30.104 30.300 0.003 0.000 0.869 280 R HN -0.022 nan 8.270 nan 0.000 0.437 281 K N 0.129 120.531 120.400 0.003 0.000 2.044 281 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 281 K C 1.934 178.534 176.600 -0.001 0.000 1.049 281 K CA 1.648 57.937 56.287 0.003 0.000 0.927 281 K CB -0.327 32.177 32.500 0.007 0.000 0.713 281 K HN 0.246 nan 8.250 nan 0.000 0.443 282 L N 1.478 122.699 121.223 -0.003 0.000 2.012 282 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 282 L C 2.469 179.331 176.870 -0.012 0.000 1.073 282 L CA 2.376 57.209 54.840 -0.010 0.000 0.748 282 L CB -0.644 41.406 42.059 -0.016 0.000 0.891 282 L HN 0.494 nan 8.230 nan 0.000 0.431 283 E N -0.383 119.811 120.200 -0.010 0.000 2.208 283 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 283 E C 2.172 178.768 176.600 -0.008 0.000 0.988 283 E CA 0.866 57.260 56.400 -0.010 0.000 0.828 283 E CB -0.368 29.327 29.700 -0.008 0.000 0.763 283 E HN 0.531 nan 8.360 nan 0.000 0.478 284 I N 1.604 122.170 120.570 -0.006 0.000 2.179 284 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 284 I C 2.442 178.556 176.117 -0.006 0.000 1.088 284 I CA 1.602 62.900 61.300 -0.004 0.000 1.357 284 I CB -0.203 37.796 38.000 -0.002 0.000 1.051 284 I HN 0.145 nan 8.210 nan 0.000 0.409 285 E N 0.631 120.827 120.200 -0.007 0.000 2.106 285 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 285 E C 2.110 178.703 176.600 -0.010 0.000 0.984 285 E CA 0.956 57.352 56.400 -0.008 0.000 0.806 285 E CB 0.056 29.752 29.700 -0.007 0.000 0.750 285 E HN 0.397 nan 8.360 nan 0.000 0.458 286 K N 0.082 120.475 120.400 -0.013 0.000 2.211 286 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 286 K C 1.875 178.468 176.600 -0.012 0.000 1.050 286 K CA 0.905 57.183 56.287 -0.015 0.000 0.945 286 K CB 0.087 32.576 32.500 -0.018 0.000 0.732 286 K HN 0.023 nan 8.250 nan 0.000 0.451 287 A N 1.047 123.862 122.820 -0.009 0.000 2.178 287 A HA 0.053 4.373 4.320 -0.000 0.000 0.211 287 A C 0.808 178.388 177.584 -0.007 0.000 1.157 287 A CA -0.001 52.031 52.037 -0.008 0.000 0.780 287 A CB 0.187 19.183 19.000 -0.007 0.000 0.828 287 A HN -0.001 nan 8.150 nan 0.000 0.476 288 V N 0.826 120.736 119.914 -0.007 0.000 2.493 288 V HA 0.037 4.157 4.120 -0.000 0.000 0.292 288 V C 1.506 177.596 176.094 -0.006 0.000 1.016 288 V CA 1.134 63.430 62.300 -0.006 0.000 1.097 288 V CB 0.856 32.676 31.823 -0.006 0.000 0.947 288 V HN 0.497 nan 8.190 nan 0.000 0.479 289 T N 2.409 116.959 114.554 -0.006 0.000 3.034 289 T HA 0.049 4.399 4.350 -0.000 0.000 0.248 289 T C 0.354 175.050 174.700 -0.005 0.000 1.040 289 T CA 0.404 62.501 62.100 -0.006 0.000 1.107 289 T CB 0.072 68.937 68.868 -0.005 0.000 0.932 289 T HN 0.790 nan 8.240 nan 0.000 0.474 290 D N 1.228 121.625 120.400 -0.005 0.000 2.471 290 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 290 D C 1.378 177.675 176.300 -0.005 0.000 1.116 290 D CA -0.551 53.446 54.000 -0.005 0.000 0.853 290 D CB 1.564 42.361 40.800 -0.004 0.000 1.123 290 D HN 0.041 nan 8.370 nan 0.000 0.540 291 V N 2.596 122.507 119.914 -0.005 0.000 2.688 291 V HA -0.118 4.002 4.120 -0.000 0.000 0.256 291 V C 2.110 178.202 176.094 -0.003 0.000 1.084 291 V CA 1.687 63.984 62.300 -0.005 0.000 1.103 291 V CB -1.317 30.503 31.823 -0.006 0.000 0.688 291 V HN 0.538 nan 8.190 nan 0.000 0.480 292 A N 1.499 124.317 122.820 -0.003 0.000 2.067 292 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 292 A C 2.248 179.831 177.584 -0.002 0.000 1.158 292 A CA 1.402 53.439 52.037 -0.001 0.000 0.661 292 A CB -0.489 18.511 19.000 0.001 0.000 0.801 292 A HN 0.850 nan 8.150 nan 0.000 0.452 293 E N -0.075 120.123 120.200 -0.003 0.000 2.110 293 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 293 E C 1.431 178.029 176.600 -0.004 0.000 0.988 293 E CA 1.272 57.669 56.400 -0.004 0.000 0.804 293 E CB -0.321 29.376 29.700 -0.005 0.000 0.745 293 E HN 0.532 nan 8.360 nan 0.000 0.458 294 L N 0.379 121.600 121.223 -0.003 0.000 2.640 294 L HA 0.223 4.563 4.340 -0.000 0.000 0.230 294 L C 0.592 177.461 176.870 -0.001 0.000 1.123 294 L CA -0.259 54.580 54.840 -0.002 0.000 0.900 294 L CB 0.163 42.221 42.059 -0.002 0.000 1.146 294 L HN 0.149 nan 8.230 nan 0.000 0.484 295 N N 0.153 118.852 118.700 -0.000 0.000 2.569 295 N HA 0.156 4.896 4.740 -0.000 0.000 0.254 295 N C 0.876 176.388 175.510 0.004 0.000 1.004 295 N CA 0.066 53.117 53.050 0.002 0.000 0.904 295 N CB 2.034 40.522 38.487 0.002 0.000 1.165 295 N HN 0.063 nan 8.380 nan 0.000 0.513 296 G N 2.333 111.136 108.800 0.005 0.000 2.476 296 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 296 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 296 G C 1.127 176.036 174.900 0.016 0.000 1.164 296 G CA 0.571 45.676 45.100 0.007 0.000 0.768 296 G HN 0.591 nan 8.290 nan 0.000 0.560 297 E N 0.114 120.324 120.200 0.016 0.000 2.086 297 E HA -0.123 4.227 4.350 -0.000 0.000 0.200 297 E C 2.670 179.284 176.600 0.023 0.000 1.012 297 E CA 0.878 57.290 56.400 0.021 0.000 0.812 297 E CB -0.264 29.446 29.700 0.016 0.000 0.743 297 E HN 0.449 nan 8.360 nan 0.000 0.453 298 L N 0.096 121.328 121.223 0.016 0.000 2.093 298 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 298 L C 2.670 179.553 176.870 0.023 0.000 1.085 298 L CA 0.924 55.772 54.840 0.014 0.000 0.755 298 L CB -0.263 41.799 42.059 0.005 0.000 0.904 298 L HN 0.056 nan 8.230 nan 0.000 0.435 299 R N -0.183 120.330 120.500 0.023 0.000 2.096 299 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 299 R C 1.952 178.290 176.300 0.064 0.000 1.127 299 R CA 1.308 57.425 56.100 0.028 0.000 0.968 299 R CB -0.364 29.942 30.300 0.009 0.000 0.861 299 R HN 0.432 nan 8.270 nan 0.000 0.440 300 N N 0.644 119.388 118.700 0.073 0.000 2.300 300 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 300 N C 1.672 177.256 175.510 0.125 0.000 1.016 300 N CA 0.916 54.045 53.050 0.131 0.000 0.876 300 N CB -0.098 38.451 38.487 0.104 0.000 0.979 300 N HN 0.141 nan 8.380 nan 0.000 0.432 301 R N 0.579 121.120 120.500 0.069 0.000 2.120 301 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 301 R C 2.089 178.416 176.300 0.044 0.000 1.123 301 R CA 0.963 57.089 56.100 0.043 0.000 0.975 301 R CB -0.064 30.247 30.300 0.020 0.000 0.866 301 R HN 0.142 nan 8.270 nan 0.000 0.446 302 Q N -0.282 119.554 119.800 0.061 0.000 2.046 302 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 302 Q C 1.663 177.733 176.000 0.117 0.000 0.975 302 Q CA 1.625 57.467 55.803 0.066 0.000 0.836 302 Q CB -0.549 28.223 28.738 0.057 0.000 0.896 302 Q HN 0.380 nan 8.270 nan 0.000 0.428 303 Y N 0.409 120.709 120.300 -0.000 0.000 2.081 303 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 303 Y C 1.943 177.846 175.900 0.005 0.000 1.163 303 Y CA 1.784 59.886 58.100 0.002 0.000 1.135 303 Y CB -0.907 37.555 38.460 0.003 0.000 0.970 303 Y HN 0.299 nan 8.280 nan 0.000 0.498 304 L N -0.457 120.710 121.223 -0.093 0.000 2.042 304 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 304 L C 2.333 179.139 176.870 -0.108 0.000 1.076 304 L CA 1.733 56.465 54.840 -0.181 0.000 0.749 304 L CB -0.982 41.029 42.059 -0.079 0.000 0.893 304 L HN 0.136 nan 8.230 nan 0.000 0.432 305 V N -0.585 119.306 119.914 -0.038 0.000 2.427 305 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 305 V C 2.469 178.551 176.094 -0.021 0.000 1.051 305 V CA 1.806 64.093 62.300 -0.021 0.000 1.048 305 V CB -0.571 31.247 31.823 -0.007 0.000 0.666 305 V HN 0.490 nan 8.190 nan 0.000 0.456 306 E N -0.457 119.739 120.200 -0.006 0.000 2.058 306 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 306 E C 2.429 179.011 176.600 -0.030 0.000 0.997 306 E CA 1.299 57.707 56.400 0.013 0.000 0.801 306 E CB -0.120 29.634 29.700 0.090 0.000 0.746 306 E HN 0.491 nan 8.360 nan 0.000 0.450 307 Q N 0.002 119.729 119.800 -0.122 0.000 2.079 307 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 307 Q C 2.187 178.132 176.000 -0.091 0.000 0.974 307 Q CA 0.843 56.552 55.803 -0.157 0.000 0.840 307 Q CB -0.212 28.325 28.738 -0.335 0.000 0.898 307 Q HN 0.220 nan 8.270 nan 0.000 0.430 308 L N 0.271 121.448 121.223 -0.076 0.000 2.093 308 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 308 L C 2.151 179.009 176.870 -0.020 0.000 1.085 308 L CA 1.688 56.505 54.840 -0.039 0.000 0.755 308 L CB -1.207 40.838 42.059 -0.025 0.000 0.904 308 L HN 0.180 nan 8.230 nan 0.000 0.435 309 T N -1.285 113.259 114.554 -0.017 0.000 2.821 309 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 309 T C 1.974 176.671 174.700 -0.005 0.000 1.046 309 T CA 1.139 63.236 62.100 -0.005 0.000 1.139 309 T CB -0.013 68.855 68.868 -0.001 0.000 0.871 309 T HN 0.182 nan 8.240 nan 0.000 0.454 310 K N 0.978 121.373 120.400 -0.009 0.000 2.288 310 K HA 0.233 4.553 4.320 -0.000 0.000 0.201 310 K C 0.955 177.550 176.600 -0.008 0.000 1.048 310 K CA 0.103 56.387 56.287 -0.005 0.000 0.956 310 K CB -0.027 32.471 32.500 -0.002 0.000 0.746 310 K HN 0.298 nan 8.250 nan 0.000 0.461 311 A N 1.276 124.087 122.820 -0.014 0.000 2.462 311 A HA 0.134 4.454 4.320 -0.000 0.000 0.243 311 A C -0.550 177.030 177.584 -0.007 0.000 1.076 311 A CA 0.070 52.100 52.037 -0.013 0.000 0.773 311 A CB 0.128 19.119 19.000 -0.015 0.000 1.010 311 A HN 0.365 nan 8.150 nan 0.000 0.493 312 N N 0.553 119.248 118.700 -0.009 0.000 2.238 312 N HA 0.565 5.305 4.740 -0.000 0.000 0.302 312 N C -1.356 174.147 175.510 -0.011 0.000 1.072 312 N CA -0.696 52.349 53.050 -0.009 0.000 0.792 312 N CB 1.017 39.496 38.487 -0.014 0.000 1.425 312 N HN 0.454 nan 8.380 nan 0.000 0.478 313 I N 2.712 123.277 120.570 -0.007 0.000 2.404 313 I HA 0.304 4.473 4.170 -0.000 0.000 0.293 313 I C -0.262 175.845 176.117 -0.018 0.000 0.992 313 I CA -0.745 60.548 61.300 -0.011 0.000 1.149 313 I CB 1.092 39.099 38.000 0.011 0.000 1.315 313 I HN 0.665 nan 8.210 nan 0.000 0.446 314 N N 4.217 122.897 118.700 -0.033 0.000 2.457 314 N HA 0.267 5.007 4.740 -0.000 0.000 0.290 314 N C -0.944 174.546 175.510 -0.034 0.000 1.232 314 N CA -0.562 52.470 53.050 -0.029 0.000 0.852 314 N CB 1.675 40.140 38.487 -0.037 0.000 1.313 314 N HN 0.278 nan 8.380 nan 0.000 0.522 315 D N 0.868 121.251 120.400 -0.027 0.000 2.359 315 D HA 0.089 4.729 4.640 -0.000 0.000 0.273 315 D C -0.116 176.163 176.300 -0.034 0.000 1.362 315 D CA 0.178 54.163 54.000 -0.025 0.000 1.010 315 D CB 0.412 41.197 40.800 -0.024 0.000 1.090 315 D HN 0.189 nan 8.370 nan 0.000 0.521 316 V N 3.520 123.414 119.914 -0.033 0.000 2.546 316 V HA 0.081 4.201 4.120 -0.000 0.000 0.284 316 V C 0.662 176.773 176.094 0.028 0.000 1.050 316 V CA -0.539 61.735 62.300 -0.043 0.000 0.981 316 V CB 1.540 33.288 31.823 -0.125 0.000 0.990 316 V HN 0.382 nan 8.190 nan 0.000 0.474 317 N N 3.931 122.633 118.700 0.003 0.000 2.430 317 N HA 0.687 5.427 4.740 -0.000 0.000 0.292 317 N C -0.880 174.666 175.510 0.059 0.000 1.051 317 N CA -0.270 52.770 53.050 -0.017 0.000 0.917 317 N CB 1.473 39.926 38.487 -0.057 0.000 1.164 317 N HN 0.551 nan 8.380 nan 0.000 0.484 318 F N -1.595 118.240 119.950 -0.191 0.000 2.773 318 F HA 0.546 5.072 4.527 -0.000 0.000 0.314 318 F C -1.282 174.403 175.800 -0.193 0.000 1.160 318 F CA -0.943 56.929 58.000 -0.214 0.000 0.920 318 F CB 0.979 39.748 39.000 -0.384 0.000 1.323 318 F HN 0.103 nan 8.300 nan 0.000 0.457 319 T N 2.059 116.570 114.554 -0.073 0.000 2.809 319 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 319 T C -2.399 172.200 174.700 -0.169 0.000 0.992 319 T CA -1.377 60.481 62.100 -0.404 0.000 0.957 319 T CB 1.767 70.236 68.868 -0.664 0.000 0.942 319 T HN 0.520 nan 8.240 nan 0.000 0.439 320 P HA 0.115 nan 4.420 nan 0.000 0.258 320 P C -0.427 176.945 177.300 0.120 0.000 1.319 320 P CA 0.209 63.412 63.100 0.172 0.000 0.785 320 P CB -0.591 31.214 31.700 0.175 0.000 1.252 321 F N -2.811 117.079 119.950 -0.099 0.000 2.817 321 F HA 0.785 5.312 4.527 -0.000 0.000 0.317 321 F C -1.364 174.319 175.800 -0.195 0.000 1.168 321 F CA -1.979 55.951 58.000 -0.117 0.000 0.911 321 F CB 0.771 39.598 39.000 -0.289 0.000 1.337 321 F HN -0.451 nan 8.300 nan 0.000 0.464 322 K N 0.731 121.211 120.400 0.133 0.000 2.426 322 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 322 K C -2.145 174.565 176.600 0.184 0.000 0.936 322 K CA -0.629 55.686 56.287 0.047 0.000 0.801 322 K CB 0.935 33.411 32.500 -0.039 0.000 1.139 322 K HN 0.710 nan 8.250 nan 0.000 0.424 323 Y N 3.635 124.079 120.300 0.240 0.000 2.465 323 Y HA 0.004 4.554 4.550 -0.000 0.000 0.331 323 Y C 1.455 177.397 175.900 0.070 0.000 1.102 323 Y CA -0.123 58.072 58.100 0.158 0.000 1.358 323 Y CB 1.213 39.761 38.460 0.147 0.000 1.213 323 Y HN 0.574 nan 8.280 nan 0.000 0.525 324 Q N 2.420 122.363 119.800 0.238 0.000 2.250 324 Q HA 0.045 4.385 4.340 -0.000 0.000 0.200 324 Q C -0.423 175.648 176.000 0.117 0.000 0.941 324 Q CA 0.559 56.442 55.803 0.133 0.000 0.872 324 Q CB 0.490 29.299 28.738 0.117 0.000 0.965 324 Q HN 0.567 nan 8.270 nan 0.000 0.480 325 L N 0.568 121.867 121.223 0.127 0.000 2.482 325 L HA 0.325 4.665 4.340 -0.000 0.000 0.269 325 L C -0.710 176.083 176.870 -0.129 0.000 0.967 325 L CA -0.420 54.432 54.840 0.021 0.000 0.851 325 L CB 1.933 44.006 42.059 0.023 0.000 1.242 325 L HN -0.089 nan 8.230 nan 0.000 0.404 326 S N 4.039 119.531 115.700 -0.346 0.000 2.593 326 S HA 0.494 4.964 4.470 -0.000 0.000 0.269 326 S C -2.525 171.821 174.600 -0.424 0.000 1.334 326 S CA -1.042 56.642 58.200 -0.859 0.000 1.015 326 S CB -0.163 62.597 63.200 -0.733 0.000 0.912 326 S HN 0.604 nan 8.310 nan 0.000 0.541 327 P HA 0.048 nan 4.420 nan 0.000 0.256 327 P C 0.057 177.317 177.300 -0.067 0.000 1.173 327 P CA 0.207 63.236 63.100 -0.119 0.000 0.768 327 P CB -0.011 31.663 31.700 -0.042 0.000 0.758 328 S N 3.774 119.458 115.700 -0.027 0.000 2.592 328 S HA 0.271 4.741 4.470 -0.000 0.000 0.271 328 S C -0.086 174.525 174.600 0.019 0.000 1.326 328 S CA -0.740 57.455 58.200 -0.008 0.000 1.024 328 S CB 0.406 63.608 63.200 0.003 0.000 0.921 328 S HN 0.316 nan 8.310 nan 0.000 0.527 329 L N 3.371 124.608 121.223 0.023 0.000 2.259 329 L HA 0.529 4.869 4.340 -0.000 0.000 0.288 329 L C -2.131 174.768 176.870 0.048 0.000 1.051 329 L CA -1.647 53.218 54.840 0.042 0.000 0.824 329 L CB 0.097 42.178 42.059 0.037 0.000 1.206 329 L HN 0.632 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 63.141 63.100 0.069 0.000 0.800 330 P CB 0.000 31.749 31.700 0.082 0.000 0.726