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 3op5_1_D DATA FIRST_RESID 25 DATA SEQUENCE VGEIITDMAA AAWKVGLPIX XXXXXCIYLA DMNSXXXXXS DAPCVVKVEP DATA SEQUENCE SXXXPLFTEL KFYQRAAKPE QIQKWIRTRK LKYLGVPKYW GSGLHDXNGK DATA SEQUENCE SYRFMIMDRF GSDLQKIYEA NAKRFSRKTV LQLSLRILDI LEYIHEHEYV DATA SEQUENCE HGDIKASNLL LNYKNPDQVY LVDYGLAYRY CPEGVHKAYA ADPKRCHDGT DATA SEQUENCE IEFTSIDAHN GVAPSRRGDL EILGYCMIQW LTGHLPWEDN LKDPKYVRDS DATA SEQUENCE KIRYRENIAS LMDKCFPAAN APGEIAKYME TVKLLDYTEK PLYENLRDIL DATA SEQUENCE LQGLKAIGSK DDGKLDL 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.028 176.094 -0.110 0.000 1.182 25 V CA 0.000 62.212 62.300 -0.147 0.000 1.235 25 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 26 G N 1.617 110.339 108.800 -0.129 0.000 2.718 26 G HA2 1.003 4.964 3.960 0.001 0.000 0.295 26 G HA3 1.003 4.964 3.960 0.001 0.000 0.295 26 G C -0.644 174.158 174.900 -0.163 0.000 1.421 26 G CA 0.521 45.505 45.100 -0.194 0.000 0.902 26 G HN 1.663 nan 8.290 nan 0.000 0.501 27 E N -1.044 119.037 120.200 -0.197 0.000 2.301 27 E HA 0.665 5.015 4.350 0.001 0.000 0.275 27 E C 0.666 177.163 176.600 -0.172 0.000 1.030 27 E CA -0.260 56.051 56.400 -0.149 0.000 0.852 27 E CB 0.955 30.581 29.700 -0.124 0.000 1.060 27 E HN 2.015 nan 8.360 nan 0.000 0.401 28 I N 1.980 122.495 120.570 -0.092 0.000 2.505 28 I HA 0.524 4.694 4.170 0.001 0.000 0.287 28 I C 0.651 176.732 176.117 -0.059 0.000 1.104 28 I CA -0.217 61.041 61.300 -0.071 0.000 1.387 28 I CB -1.010 36.970 38.000 -0.033 0.000 1.404 28 I HN 0.731 nan 8.210 nan 0.000 0.528 29 I N 2.957 123.453 120.570 -0.124 0.000 2.460 29 I HA 0.907 5.078 4.170 0.001 0.000 0.298 29 I C 0.259 176.425 176.117 0.082 0.000 0.989 29 I CA -0.519 60.690 61.300 -0.153 0.000 1.173 29 I CB 1.681 39.280 38.000 -0.669 0.000 1.338 29 I HN 0.762 nan 8.210 nan 0.000 0.456 30 T N 2.844 117.539 114.554 0.235 0.000 2.807 30 T HA 0.535 4.885 4.350 0.001 0.000 0.279 30 T C -0.346 174.666 174.700 0.520 0.000 0.993 30 T CA -0.808 61.478 62.100 0.310 0.000 0.970 30 T CB 0.834 69.817 68.868 0.191 0.000 0.950 30 T HN 0.801 nan 8.240 nan 0.000 0.441 31 D N 1.802 122.520 120.400 0.530 0.000 2.478 31 D HA 0.329 4.969 4.640 0.001 0.000 0.269 31 D C 1.436 177.870 176.300 0.223 0.000 1.232 31 D CA -0.803 53.463 54.000 0.442 0.000 1.059 31 D CB 0.447 41.522 40.800 0.459 0.000 1.104 31 D HN 0.445 nan 8.370 nan 0.000 0.566 32 M N -0.495 119.178 119.600 0.123 0.000 2.213 32 M HA -0.083 4.398 4.480 0.001 0.000 0.263 32 M C 1.698 178.055 176.300 0.096 0.000 1.062 32 M CA 1.852 57.204 55.300 0.087 0.000 1.105 32 M CB -0.288 32.350 32.600 0.063 0.000 1.385 32 M HN 0.569 nan 8.290 nan 0.000 0.417 33 A N -0.227 122.663 122.820 0.117 0.000 2.278 33 A HA 0.521 4.842 4.320 0.001 0.000 0.212 33 A C 1.391 179.026 177.584 0.084 0.000 1.213 33 A CA 0.598 52.693 52.037 0.096 0.000 0.840 33 A CB -0.624 18.438 19.000 0.103 0.000 0.866 33 A HN 0.592 nan 8.150 nan 0.000 0.489 34 A N -2.375 120.505 122.820 0.100 0.000 2.887 34 A HA 0.009 4.329 4.320 0.001 0.000 0.257 34 A C 0.840 178.453 177.584 0.048 0.000 1.372 34 A CA 0.927 53.011 52.037 0.078 0.000 0.879 34 A CB -2.295 16.733 19.000 0.047 0.000 1.082 34 A HN 2.121 nan 8.150 nan 0.000 0.703 35 A N -0.335 122.524 122.820 0.065 0.000 2.366 35 A HA 0.723 5.044 4.320 0.001 0.000 0.272 35 A C 0.670 178.163 177.584 -0.153 0.000 1.135 35 A CA 0.625 52.614 52.037 -0.079 0.000 0.804 35 A CB 0.246 19.205 19.000 -0.068 0.000 1.064 35 A HN 2.187 nan 8.150 nan 0.000 0.499 36 A N 2.369 125.010 122.820 -0.298 0.000 2.331 36 A HA 0.625 4.945 4.320 0.001 0.000 0.283 36 A C -0.865 176.429 177.584 -0.483 0.000 1.142 36 A CA -0.258 51.639 52.037 -0.235 0.000 0.812 36 A CB 0.063 18.973 19.000 -0.150 0.000 1.074 36 A HN 0.816 nan 8.150 nan 0.000 0.497 37 W N 0.551 121.798 121.300 -0.088 0.000 2.915 37 W HA 0.600 5.260 4.660 0.000 0.000 0.337 37 W C 0.188 176.603 176.519 -0.174 0.000 1.102 37 W CA -0.415 56.847 57.345 -0.139 0.000 1.224 37 W CB 1.917 31.281 29.460 -0.161 0.000 1.416 37 W HN 0.809 nan 8.180 nan 0.000 0.503 38 K N 1.551 121.991 120.400 0.065 0.000 2.206 38 K HA 0.736 5.056 4.320 0.001 0.000 0.264 38 K C -0.898 175.660 176.600 -0.071 0.000 0.967 38 K CA -0.756 55.508 56.287 -0.038 0.000 0.844 38 K CB 1.071 33.538 32.500 -0.056 0.000 1.099 38 K HN 0.465 nan 8.250 nan 0.000 0.441 39 V N 2.454 122.280 119.914 -0.147 0.000 2.546 39 V HA 0.627 4.747 4.120 0.001 0.000 0.284 39 V C 1.246 177.246 176.094 -0.157 0.000 1.050 39 V CA 0.015 62.194 62.300 -0.201 0.000 0.981 39 V CB 1.254 32.861 31.823 -0.360 0.000 0.990 39 V HN 1.055 nan 8.190 nan 0.000 0.474 40 G N 2.645 111.380 108.800 -0.108 0.000 2.940 40 G HA2 0.690 4.651 3.960 0.001 0.000 0.164 40 G HA3 0.690 4.651 3.960 0.001 0.000 0.164 40 G C -0.176 174.718 174.900 -0.009 0.000 1.326 40 G CA -0.181 44.882 45.100 -0.062 0.000 1.020 40 G HN 0.999 nan 8.290 nan 0.000 0.586 41 L N 0.268 121.509 121.223 0.028 0.000 2.417 41 L HA 0.645 4.985 4.340 0.001 0.000 0.268 41 L C -2.028 174.941 176.870 0.165 0.000 1.158 41 L CA -1.488 53.399 54.840 0.079 0.000 0.819 41 L CB -0.254 41.825 42.059 0.034 0.000 1.112 41 L HN 0.416 nan 8.230 nan 0.000 0.458 42 P HA 0.574 nan 4.420 nan 0.000 0.276 42 P C -0.607 176.674 177.300 -0.032 0.000 1.230 42 P CA 0.147 63.276 63.100 0.049 0.000 0.776 42 P CB 0.624 32.321 31.700 -0.006 0.000 0.888 51 I N 3.774 124.114 120.570 -0.383 0.000 2.354 51 I HA 0.664 4.834 4.170 0.001 0.000 0.292 51 I C -0.454 175.417 176.117 -0.410 0.000 0.989 51 I CA -0.360 60.774 61.300 -0.276 0.000 1.188 51 I CB 0.972 38.903 38.000 -0.116 0.000 1.342 51 I HN 0.669 nan 8.210 nan 0.000 0.457 52 Y N 4.956 125.217 120.300 -0.065 0.000 2.549 52 Y HA 0.721 5.271 4.550 0.001 0.000 0.339 52 Y C 0.538 176.370 175.900 -0.114 0.000 1.053 52 Y CA -1.012 57.038 58.100 -0.083 0.000 1.105 52 Y CB 1.097 39.500 38.460 -0.096 0.000 1.258 52 Y HN 0.383 nan 8.280 nan 0.000 0.478 53 L N 1.053 122.308 121.223 0.054 0.000 2.439 53 L HA 0.845 5.186 4.340 0.001 0.000 0.269 53 L C 0.236 177.060 176.870 -0.077 0.000 1.179 53 L CA -0.209 54.598 54.840 -0.056 0.000 0.828 53 L CB -0.339 41.678 42.059 -0.071 0.000 1.106 53 L HN 0.963 nan 8.230 nan 0.000 0.467 54 A N 1.407 124.142 122.820 -0.143 0.000 2.594 54 A HA 0.857 5.177 4.320 0.001 0.000 0.291 54 A C -0.898 176.608 177.584 -0.129 0.000 1.105 54 A CA -0.218 51.736 52.037 -0.137 0.000 0.694 54 A CB 1.821 20.701 19.000 -0.199 0.000 1.291 54 A HN 1.113 nan 8.150 nan 0.000 0.410 55 D N -0.110 120.286 120.400 -0.007 0.000 2.692 55 D HA 0.335 4.976 4.640 0.001 0.000 0.290 55 D C -0.735 175.645 176.300 0.133 0.000 1.281 55 D CA -0.476 53.539 54.000 0.026 0.000 0.804 55 D CB 1.214 41.971 40.800 -0.071 0.000 1.331 55 D HN 0.407 nan 8.370 nan 0.000 0.432 56 M N 1.001 120.563 119.600 -0.063 0.000 2.249 56 M HA 0.133 4.613 4.480 0.001 0.000 0.340 56 M C 0.748 176.933 176.300 -0.193 0.000 1.166 56 M CA 0.110 55.223 55.300 -0.312 0.000 1.115 56 M CB -1.040 31.353 32.600 -0.345 0.000 1.606 56 M HN 0.554 nan 8.290 nan 0.000 0.448 57 N N 2.089 120.652 118.700 -0.227 0.000 2.447 57 N HA 0.316 5.056 4.740 0.001 0.000 0.263 57 N C 0.080 175.517 175.510 -0.121 0.000 1.226 57 N CA 0.421 53.385 53.050 -0.144 0.000 0.906 57 N CB 0.072 38.472 38.487 -0.144 0.000 1.060 57 N HN 0.730 nan 8.380 nan 0.000 0.468 65 D N 1.399 121.790 120.400 -0.014 0.000 2.336 65 D HA 0.724 5.364 4.640 0.001 0.000 0.228 65 D C 0.647 176.848 176.300 -0.165 0.000 1.120 65 D CA 0.600 54.591 54.000 -0.015 0.000 0.839 65 D CB -0.221 40.620 40.800 0.068 0.000 0.932 65 D HN 1.223 nan 8.370 nan 0.000 0.509 66 A N 1.503 124.197 122.820 -0.211 0.000 2.567 66 A HA 0.408 4.728 4.320 0.001 0.000 0.240 66 A C -0.715 176.670 177.584 -0.332 0.000 1.053 66 A CA -0.300 51.599 52.037 -0.230 0.000 0.755 66 A CB 0.540 19.419 19.000 -0.202 0.000 0.978 66 A HN 0.291 nan 8.150 nan 0.000 0.507 67 P HA 0.120 nan 4.420 nan 0.000 0.245 67 P C -0.105 176.932 177.300 -0.437 0.000 1.203 67 P CA 0.350 63.252 63.100 -0.331 0.000 0.792 67 P CB 0.010 31.557 31.700 -0.254 0.000 0.997 68 C N -0.255 118.773 119.300 -0.453 0.000 2.913 68 C HA 0.727 5.187 4.460 0.001 0.000 0.322 68 C C -0.061 174.704 174.990 -0.375 0.000 1.292 68 C CA -0.594 58.107 59.018 -0.528 0.000 1.649 68 C CB 2.226 29.539 27.740 -0.711 0.000 2.139 68 C HN 0.124 nan 8.230 nan 0.000 0.475 69 V N -0.397 119.311 119.914 -0.344 0.000 2.925 69 V HA 0.858 4.978 4.120 0.001 0.000 0.311 69 V C -0.993 174.979 176.094 -0.203 0.000 1.104 69 V CA -0.550 61.619 62.300 -0.218 0.000 0.954 69 V CB 1.422 33.153 31.823 -0.154 0.000 1.022 69 V HN 0.746 nan 8.190 nan 0.000 0.427 70 V N 3.134 122.983 119.914 -0.108 0.000 2.334 70 V HA 0.824 4.944 4.120 0.001 0.000 0.281 70 V C 0.358 176.474 176.094 0.037 0.000 1.016 70 V CA 0.360 62.620 62.300 -0.066 0.000 0.832 70 V CB 1.132 32.887 31.823 -0.113 0.000 0.999 70 V HN 1.503 nan 8.190 nan 0.000 0.439 71 K N 5.795 126.223 120.400 0.046 0.000 2.276 71 K HA 0.716 5.036 4.320 0.001 0.000 0.285 71 K C -0.829 175.849 176.600 0.131 0.000 1.062 71 K CA -0.202 56.125 56.287 0.068 0.000 0.918 71 K CB 1.209 33.750 32.500 0.068 0.000 1.055 71 K HN 0.896 nan 8.250 nan 0.000 0.477 72 V N 0.778 120.768 119.914 0.127 0.000 2.604 72 V HA 0.957 5.077 4.120 0.001 0.000 0.305 72 V C 0.123 176.289 176.094 0.121 0.000 1.043 72 V CA -0.425 61.978 62.300 0.171 0.000 0.888 72 V CB 1.136 33.093 31.823 0.222 0.000 0.995 72 V HN 1.127 nan 8.190 nan 0.000 0.429 73 E N 4.191 124.467 120.200 0.126 0.000 2.390 73 E HA 0.762 5.113 4.350 0.001 0.000 0.280 73 E C -3.321 173.339 176.600 0.100 0.000 0.992 73 E CA -1.692 54.766 56.400 0.097 0.000 0.790 73 E CB 1.751 31.500 29.700 0.081 0.000 1.248 73 E HN 0.536 nan 8.360 nan 0.000 0.447 74 P HA 0.671 nan 4.420 nan 0.000 0.272 74 P C -0.118 177.225 177.300 0.070 0.000 1.230 74 P CA 0.973 64.120 63.100 0.079 0.000 0.788 74 P CB 1.308 33.047 31.700 0.065 0.000 0.949 80 L N 0.133 121.406 121.223 0.083 0.000 2.131 80 L HA 0.093 4.434 4.340 0.001 0.000 0.210 80 L C 2.873 179.799 176.870 0.093 0.000 1.092 80 L CA 2.512 57.410 54.840 0.097 0.000 0.759 80 L CB -0.973 41.138 42.059 0.087 0.000 0.903 80 L HN 0.210 nan 8.230 nan 0.000 0.435 81 F N -1.752 118.244 119.950 0.075 0.000 2.146 81 F HA -0.175 4.352 4.527 0.001 0.000 0.298 81 F C 2.488 178.336 175.800 0.081 0.000 1.096 81 F CA 2.056 60.095 58.000 0.065 0.000 1.275 81 F CB -1.655 37.378 39.000 0.055 0.000 1.008 81 F HN 0.231 nan 8.300 nan 0.000 0.480 82 T N -1.303 113.309 114.554 0.096 0.000 2.708 82 T HA -0.161 4.189 4.350 0.001 0.000 0.266 82 T C 1.759 176.539 174.700 0.133 0.000 1.037 82 T CA 1.600 63.772 62.100 0.120 0.000 1.146 82 T CB -0.535 68.403 68.868 0.117 0.000 0.865 82 T HN 0.697 nan 8.240 nan 0.000 0.435 83 E N 0.285 120.574 120.200 0.148 0.000 2.072 83 E HA -0.116 4.234 4.350 0.001 0.000 0.191 83 E C 2.129 178.893 176.600 0.273 0.000 0.985 83 E CA 0.705 57.243 56.400 0.230 0.000 0.801 83 E CB -0.156 29.713 29.700 0.281 0.000 0.750 83 E HN 0.223 nan 8.360 nan 0.000 0.452 84 L N 1.392 122.717 121.223 0.170 0.000 2.046 84 L HA -0.161 4.180 4.340 0.001 0.000 0.208 84 L C 2.463 179.311 176.870 -0.036 0.000 1.077 84 L CA 2.846 57.726 54.840 0.066 0.000 0.747 84 L CB -0.918 41.158 42.059 0.029 0.000 0.896 84 L HN 0.084 nan 8.230 nan 0.000 0.432 85 K N -0.652 119.755 120.400 0.011 0.000 2.057 85 K HA -0.244 4.077 4.320 0.001 0.000 0.207 85 K C 2.104 178.666 176.600 -0.062 0.000 1.049 85 K CA 1.909 58.196 56.287 -0.000 0.000 0.931 85 K CB -1.805 30.743 32.500 0.081 0.000 0.714 85 K HN 0.519 nan 8.250 nan 0.000 0.440 86 F N 0.114 119.898 119.950 -0.276 0.000 2.075 86 F HA -0.144 4.383 4.527 0.001 0.000 0.297 86 F C 2.225 177.676 175.800 -0.581 0.000 1.113 86 F CA 1.694 59.260 58.000 -0.724 0.000 1.218 86 F CB -0.320 38.091 39.000 -0.983 0.000 0.984 86 F HN 0.302 nan 8.300 nan 0.000 0.472 87 Y N 0.658 120.618 120.300 -0.568 0.000 2.224 87 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 87 Y C 2.728 178.223 175.900 -0.676 0.000 1.146 87 Y CA 1.818 59.537 58.100 -0.635 0.000 1.182 87 Y CB -0.569 37.679 38.460 -0.355 0.000 0.983 87 Y HN 0.200 nan 8.280 nan 0.000 0.524 88 Q N -0.369 119.138 119.800 -0.489 0.000 2.119 88 Q HA -0.164 4.177 4.340 0.001 0.000 0.201 88 Q C 2.208 178.062 176.000 -0.243 0.000 0.972 88 Q CA 1.198 56.763 55.803 -0.397 0.000 0.847 88 Q CB -0.068 28.495 28.738 -0.293 0.000 0.903 88 Q HN 0.489 nan 8.270 nan 0.000 0.433 89 R N -0.774 119.572 120.500 -0.255 0.000 2.100 89 R HA 0.087 4.427 4.340 0.001 0.000 0.220 89 R C 1.566 177.741 176.300 -0.209 0.000 1.091 89 R CA 1.084 57.090 56.100 -0.156 0.000 0.986 89 R CB 0.194 30.481 30.300 -0.021 0.000 0.888 89 R HN 0.083 nan 8.270 nan 0.000 0.444 90 A N -0.318 122.208 122.820 -0.490 0.000 2.390 90 A HA 0.404 4.724 4.320 0.001 0.000 0.225 90 A C 1.041 178.304 177.584 -0.536 0.000 1.232 90 A CA 0.203 51.905 52.037 -0.558 0.000 0.964 90 A CB 0.832 19.385 19.000 -0.745 0.000 1.064 90 A HN 0.197 nan 8.150 nan 0.000 0.525 91 A N 0.452 122.961 122.820 -0.518 0.000 2.749 91 A HA 0.420 4.741 4.320 0.001 0.000 0.299 91 A C 0.095 177.651 177.584 -0.046 0.000 1.105 91 A CA -0.387 51.506 52.037 -0.240 0.000 0.987 91 A CB -0.280 18.637 19.000 -0.139 0.000 1.180 91 A HN 0.268 nan 8.150 nan 0.000 0.528 92 K N 0.911 121.279 120.400 -0.053 0.000 2.350 92 K HA 0.191 4.512 4.320 0.001 0.000 0.279 92 K C -1.807 174.786 176.600 -0.012 0.000 1.027 92 K CA -1.558 54.738 56.287 0.016 0.000 0.969 92 K CB 0.935 33.444 32.500 0.016 0.000 0.954 92 K HN 0.015 nan 8.250 nan 0.000 0.474 93 P HA -0.273 nan 4.420 nan 0.000 0.217 93 P C 1.278 178.557 177.300 -0.035 0.000 1.151 93 P CA 1.820 64.870 63.100 -0.084 0.000 0.849 93 P CB 0.222 31.822 31.700 -0.167 0.000 0.787 94 E N 0.029 120.223 120.200 -0.010 0.000 2.106 94 E HA -0.257 4.093 4.350 0.001 0.000 0.192 94 E C 2.056 178.690 176.600 0.057 0.000 0.984 94 E CA 1.456 57.868 56.400 0.020 0.000 0.806 94 E CB -1.474 28.239 29.700 0.023 0.000 0.750 94 E HN 0.379 nan 8.360 nan 0.000 0.458 95 Q N -0.830 119.007 119.800 0.062 0.000 2.079 95 Q HA -0.030 4.310 4.340 0.001 0.000 0.200 95 Q C 2.361 178.462 176.000 0.169 0.000 0.974 95 Q CA 1.443 57.318 55.803 0.120 0.000 0.840 95 Q CB -0.180 28.600 28.738 0.070 0.000 0.898 95 Q HN 0.671 nan 8.270 nan 0.000 0.430 96 I N 0.297 120.891 120.570 0.041 0.000 2.233 96 I HA -0.267 3.903 4.170 0.001 0.000 0.243 96 I C 2.374 178.523 176.117 0.053 0.000 1.093 96 I CA 0.747 61.999 61.300 -0.079 0.000 1.380 96 I CB -0.196 37.690 38.000 -0.190 0.000 1.067 96 I HN 0.234 nan 8.210 nan 0.000 0.413 97 Q N 0.737 120.571 119.800 0.057 0.000 2.124 97 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 97 Q C 2.120 178.183 176.000 0.105 0.000 0.977 97 Q CA 1.429 57.274 55.803 0.070 0.000 0.850 97 Q CB -0.351 28.412 28.738 0.042 0.000 0.901 97 Q HN 0.455 nan 8.270 nan 0.000 0.429 98 K N -0.199 120.282 120.400 0.136 0.000 2.057 98 K HA -0.159 4.161 4.320 0.001 0.000 0.207 98 K C 1.868 178.583 176.600 0.192 0.000 1.049 98 K CA 1.030 57.403 56.287 0.144 0.000 0.931 98 K CB -0.207 32.385 32.500 0.154 0.000 0.714 98 K HN 0.291 nan 8.250 nan 0.000 0.440 99 W N 1.530 122.882 121.300 0.086 0.000 2.355 99 W HA -0.193 4.468 4.660 0.001 0.000 0.309 99 W C 1.582 178.120 176.519 0.033 0.000 1.206 99 W CA 1.306 58.717 57.345 0.109 0.000 1.284 99 W CB -0.337 29.264 29.460 0.235 0.000 1.145 99 W HN 0.051 nan 8.180 nan 0.000 0.502 100 I N 0.403 121.120 120.570 0.245 0.000 2.163 100 I HA -0.375 3.796 4.170 0.001 0.000 0.243 100 I C 2.865 178.996 176.117 0.023 0.000 1.085 100 I CA 1.599 62.964 61.300 0.109 0.000 1.347 100 I CB -0.688 37.363 38.000 0.086 0.000 1.044 100 I HN -0.086 nan 8.210 nan 0.000 0.408 101 R N 0.414 120.931 120.500 0.028 0.000 2.070 101 R HA -0.190 4.151 4.340 0.001 0.000 0.232 101 R C 2.536 178.809 176.300 -0.045 0.000 1.138 101 R CA 2.541 58.641 56.100 0.001 0.000 0.936 101 R CB -0.516 29.795 30.300 0.018 0.000 0.839 101 R HN 0.512 nan 8.270 nan 0.000 0.429 102 T N -0.866 113.641 114.554 -0.079 0.000 2.746 102 T HA -0.082 4.268 4.350 0.001 0.000 0.267 102 T C 1.696 176.270 174.700 -0.210 0.000 1.039 102 T CA 0.889 62.905 62.100 -0.140 0.000 1.142 102 T CB -0.176 68.593 68.868 -0.164 0.000 0.866 102 T HN 0.100 nan 8.240 nan 0.000 0.444 103 R N 1.440 121.758 120.500 -0.304 0.000 2.313 103 R HA 0.307 4.647 4.340 0.001 0.000 0.199 103 R C 0.601 176.812 176.300 -0.147 0.000 0.958 103 R CA -0.207 55.709 56.100 -0.307 0.000 1.047 103 R CB -0.767 29.240 30.300 -0.488 0.000 0.955 103 R HN 0.625 nan 8.270 nan 0.000 0.481 104 K N 0.525 120.867 120.400 -0.096 0.000 3.150 104 K HA -0.182 4.138 4.320 0.001 0.000 0.267 104 K C -0.666 175.919 176.600 -0.026 0.000 1.028 104 K CA 0.361 56.620 56.287 -0.046 0.000 0.753 104 K CB -1.963 30.512 32.500 -0.040 0.000 1.288 104 K HN 0.163 nan 8.250 nan 0.000 0.473 105 L N 0.207 121.418 121.223 -0.021 0.000 2.399 105 L HA 0.220 4.560 4.340 0.001 0.000 0.265 105 L C 1.737 178.624 176.870 0.029 0.000 1.089 105 L CA -0.649 54.186 54.840 -0.009 0.000 0.802 105 L CB 0.769 42.812 42.059 -0.027 0.000 1.180 105 L HN 0.070 nan 8.230 nan 0.000 0.454 106 K N 0.858 121.295 120.400 0.061 0.000 2.103 106 K HA -0.032 4.289 4.320 0.001 0.000 0.204 106 K C -0.522 176.209 176.600 0.217 0.000 1.052 106 K CA 1.216 57.583 56.287 0.133 0.000 0.945 106 K CB 0.221 32.824 32.500 0.170 0.000 0.722 106 K HN 0.558 nan 8.250 nan 0.000 0.443 107 Y N -2.202 118.101 120.300 0.005 0.000 2.750 107 Y HA 0.536 5.086 4.550 0.000 0.000 0.335 107 Y C -2.218 173.645 175.900 -0.061 0.000 1.252 107 Y CA -1.991 56.104 58.100 -0.008 0.000 1.064 107 Y CB 0.890 39.351 38.460 0.002 0.000 1.321 107 Y HN -0.225 nan 8.280 nan 0.000 0.451 108 L N 1.939 122.890 121.223 -0.452 0.000 2.439 108 L HA 0.770 5.110 4.340 0.001 0.000 0.270 108 L C 0.357 176.857 176.870 -0.616 0.000 0.972 108 L CA -0.106 54.371 54.840 -0.605 0.000 0.836 108 L CB 2.176 44.012 42.059 -0.373 0.000 1.255 108 L HN 1.034 nan 8.230 nan 0.000 0.404 109 G N 4.407 112.751 108.800 -0.759 0.000 3.352 109 G HA2 0.249 4.209 3.960 0.001 0.000 0.236 109 G HA3 0.249 4.209 3.960 0.001 0.000 0.236 109 G C -0.220 174.521 174.900 -0.265 0.000 1.324 109 G CA 0.032 44.688 45.100 -0.741 0.000 1.404 109 G HN 0.369 nan 8.290 nan 0.000 0.542 110 V N 1.397 121.251 119.914 -0.100 0.000 2.370 110 V HA 0.263 4.384 4.120 0.001 0.000 0.283 110 V C -1.946 174.423 176.094 0.459 0.000 1.023 110 V CA -1.866 60.520 62.300 0.143 0.000 0.857 110 V CB 1.964 33.703 31.823 -0.141 0.000 0.985 110 V HN 0.091 nan 8.190 nan 0.000 0.443 111 P HA 0.146 nan 4.420 nan 0.000 0.269 111 P C -0.587 176.994 177.300 0.468 0.000 1.215 111 P CA -0.433 63.097 63.100 0.717 0.000 0.780 111 P CB 0.594 32.777 31.700 0.804 0.000 0.898 112 K N 2.426 122.982 120.400 0.260 0.000 2.258 112 K HA 0.143 4.463 4.320 0.001 0.000 0.284 112 K C -0.975 175.615 176.600 -0.018 0.000 1.051 112 K CA -0.531 55.778 56.287 0.037 0.000 0.923 112 K CB 0.057 32.458 32.500 -0.166 0.000 1.046 112 K HN 0.407 nan 8.250 nan 0.000 0.474 113 Y N 4.888 125.085 120.300 -0.171 0.000 2.404 113 Y HA 0.144 4.694 4.550 0.000 0.000 0.344 113 Y C -0.427 175.379 175.900 -0.157 0.000 0.995 113 Y CA -0.389 57.599 58.100 -0.187 0.000 1.201 113 Y CB 0.496 38.879 38.460 -0.128 0.000 1.151 113 Y HN 0.737 nan 8.280 nan 0.000 0.517 114 W N 3.922 124.886 121.300 -0.561 0.000 2.762 114 W HA 0.477 5.138 4.660 0.001 0.000 0.265 114 W C 0.820 177.035 176.519 -0.507 0.000 1.263 114 W CA 0.987 58.085 57.345 -0.411 0.000 1.411 114 W CB 0.463 29.732 29.460 -0.319 0.000 1.065 114 W HN 0.903 nan 8.180 nan 0.000 0.609 115 G N -0.599 107.782 108.800 -0.698 0.000 2.316 115 G HA2 0.416 4.376 3.960 0.001 0.000 0.296 115 G HA3 0.416 4.376 3.960 0.001 0.000 0.296 115 G C -1.187 173.553 174.900 -0.267 0.000 1.399 115 G CA -0.241 44.584 45.100 -0.458 0.000 0.833 115 G HN 0.167 nan 8.290 nan 0.000 0.565 116 S N -1.533 114.128 115.700 -0.064 0.000 2.615 116 S HA 1.020 5.491 4.470 0.001 0.000 0.269 116 S C -0.010 174.283 174.600 -0.512 0.000 1.161 116 S CA 0.502 58.560 58.200 -0.236 0.000 0.817 116 S CB 1.670 64.891 63.200 0.035 0.000 1.131 116 S HN 2.729 nan 8.310 nan 0.000 0.467 117 G N -0.178 107.963 108.800 -1.100 0.000 2.348 117 G HA2 0.496 4.456 3.960 0.001 0.000 0.296 117 G HA3 0.496 4.456 3.960 0.001 0.000 0.296 117 G C -2.338 172.183 174.900 -0.632 0.000 1.258 117 G CA -0.750 43.901 45.100 -0.749 0.000 0.868 117 G HN 0.920 nan 8.290 nan 0.000 0.488 118 L N -0.177 121.002 121.223 -0.073 0.000 2.354 118 L HA 0.716 5.056 4.340 0.001 0.000 0.264 118 L C -0.832 176.287 176.870 0.415 0.000 1.008 118 L CA -0.955 53.985 54.840 0.167 0.000 0.819 118 L CB 2.575 44.686 42.059 0.088 0.000 1.339 118 L HN 0.765 nan 8.230 nan 0.000 0.420 119 H N -0.018 119.219 119.070 0.277 0.000 2.717 119 H HA 0.607 5.164 4.556 0.001 0.000 0.366 119 H C -0.825 174.569 175.328 0.111 0.000 1.132 119 H CA 0.221 56.386 56.048 0.195 0.000 1.180 119 H CB 1.825 31.679 29.762 0.153 0.000 1.678 119 H HN 0.753 nan 8.280 nan 0.000 0.537 123 G N -1.126 107.683 108.800 0.015 0.000 3.329 123 G HA2 0.139 4.100 3.960 0.001 0.000 0.220 123 G HA3 0.139 4.100 3.960 0.001 0.000 0.220 123 G C 0.984 175.898 174.900 0.024 0.000 1.358 123 G CA 1.522 46.632 45.100 0.017 0.000 0.856 123 G HN 2.082 nan 8.290 nan 0.000 0.551 124 K N 0.396 120.818 120.400 0.036 0.000 2.258 124 K HA 0.842 5.162 4.320 0.001 0.000 0.264 124 K C 0.430 177.064 176.600 0.058 0.000 1.007 124 K CA 1.061 57.377 56.287 0.048 0.000 0.941 124 K CB 0.367 32.902 32.500 0.058 0.000 0.966 124 K HN 2.116 nan 8.250 nan 0.000 0.480 125 S N 0.182 115.920 115.700 0.063 0.000 2.567 125 S HA 0.556 5.027 4.470 0.001 0.000 0.262 125 S C 0.077 174.740 174.600 0.106 0.000 1.237 125 S CA -0.437 57.809 58.200 0.077 0.000 1.093 125 S CB -0.830 62.403 63.200 0.056 0.000 1.095 125 S HN 1.412 nan 8.310 nan 0.000 0.489 126 Y N 1.438 121.830 120.300 0.153 0.000 2.316 126 Y HA 0.700 5.250 4.550 0.001 0.000 0.331 126 Y C 0.463 176.498 175.900 0.226 0.000 1.083 126 Y CA -1.059 57.147 58.100 0.177 0.000 1.206 126 Y CB 0.079 38.653 38.460 0.191 0.000 1.195 126 Y HN 0.850 nan 8.280 nan 0.000 0.497 127 R N 3.023 123.626 120.500 0.171 0.000 2.410 127 R HA 0.620 4.961 4.340 0.001 0.000 0.288 127 R C -1.178 175.245 176.300 0.204 0.000 1.051 127 R CA -0.113 56.063 56.100 0.126 0.000 1.021 127 R CB 0.439 30.777 30.300 0.063 0.000 1.032 127 R HN 0.938 nan 8.270 nan 0.000 0.481 128 F N 1.108 121.099 119.950 0.068 0.000 2.613 128 F HA 0.614 5.141 4.527 0.001 0.000 0.314 128 F C -1.254 174.565 175.800 0.031 0.000 1.075 128 F CA -1.305 56.718 58.000 0.039 0.000 0.945 128 F CB 1.669 40.673 39.000 0.007 0.000 1.310 128 F HN 0.242 nan 8.300 nan 0.000 0.467 129 M N 3.406 123.132 119.600 0.210 0.000 2.326 129 M HA 0.453 4.934 4.480 0.001 0.000 0.292 129 M C -1.671 174.642 176.300 0.022 0.000 1.081 129 M CA -0.759 54.601 55.300 0.101 0.000 0.919 129 M CB 2.222 34.879 32.600 0.096 0.000 1.634 129 M HN 0.506 nan 8.290 nan 0.000 0.451 130 I N 5.007 125.494 120.570 -0.139 0.000 2.291 130 I HA 0.368 4.538 4.170 0.001 0.000 0.290 130 I C -0.257 175.712 176.117 -0.247 0.000 1.050 130 I CA -0.092 60.962 61.300 -0.409 0.000 1.245 130 I CB 0.426 37.821 38.000 -1.009 0.000 1.405 130 I HN 0.676 nan 8.210 nan 0.000 0.478 131 M N 3.258 122.735 119.600 -0.204 0.000 2.777 131 M HA 0.409 4.889 4.480 0.001 0.000 0.307 131 M C -0.127 176.082 176.300 -0.153 0.000 1.228 131 M CA -0.849 54.404 55.300 -0.078 0.000 0.871 131 M CB 1.363 33.912 32.600 -0.085 0.000 1.721 131 M HN 0.310 nan 8.290 nan 0.000 0.487 132 D N 1.280 121.625 120.400 -0.091 0.000 2.399 132 D HA 0.143 4.784 4.640 0.001 0.000 0.241 132 D C 0.014 175.900 176.300 -0.689 0.000 1.133 132 D CA 0.186 53.980 54.000 -0.344 0.000 0.890 132 D CB 0.663 41.155 40.800 -0.514 0.000 1.201 132 D HN 0.330 nan 8.370 nan 0.000 0.432 133 R N 1.528 121.642 120.500 -0.643 0.000 2.297 133 R HA 0.407 4.748 4.340 0.001 0.000 0.308 133 R C -1.336 174.592 176.300 -0.620 0.000 1.029 133 R CA -0.097 55.670 56.100 -0.555 0.000 0.929 133 R CB 0.184 30.191 30.300 -0.488 0.000 1.046 133 R HN 0.125 nan 8.270 nan 0.000 0.461 134 F N 1.214 121.120 119.950 -0.073 0.000 2.613 134 F HA 0.678 5.205 4.527 0.000 0.000 0.342 134 F C 1.275 177.160 175.800 0.142 0.000 1.066 134 F CA -0.308 57.700 58.000 0.013 0.000 1.002 134 F CB 1.444 40.435 39.000 -0.015 0.000 1.319 134 F HN 0.710 nan 8.300 nan 0.000 0.495 135 G N -0.610 108.432 108.800 0.403 0.000 2.829 135 G HA2 0.317 4.277 3.960 0.001 0.000 0.173 135 G HA3 0.317 4.277 3.960 0.001 0.000 0.173 135 G C -0.363 174.645 174.900 0.181 0.000 1.476 135 G CA -0.335 44.935 45.100 0.284 0.000 1.072 135 G HN 0.576 nan 8.290 nan 0.000 0.577 136 S N -0.118 115.646 115.700 0.106 0.000 2.579 136 S HA 0.277 4.748 4.470 0.001 0.000 0.275 136 S C 0.049 174.684 174.600 0.058 0.000 1.345 136 S CA -0.020 58.225 58.200 0.075 0.000 1.031 136 S CB 0.226 63.456 63.200 0.050 0.000 0.892 136 S HN 0.615 nan 8.310 nan 0.000 0.529 137 D N 2.541 122.973 120.400 0.054 0.000 2.329 137 D HA 0.189 4.829 4.640 0.001 0.000 0.246 137 D C 1.204 177.527 176.300 0.038 0.000 1.111 137 D CA -0.599 53.422 54.000 0.035 0.000 0.941 137 D CB 0.400 41.228 40.800 0.046 0.000 1.169 137 D HN 0.439 nan 8.370 nan 0.000 0.441 138 L N -0.285 120.948 121.223 0.016 0.000 2.217 138 L HA -0.125 4.215 4.340 0.001 0.000 0.211 138 L C 2.301 179.243 176.870 0.120 0.000 1.107 138 L CA 0.807 55.677 54.840 0.050 0.000 0.783 138 L CB -0.412 41.599 42.059 -0.078 0.000 0.919 138 L HN 0.550 nan 8.230 nan 0.000 0.442 139 Q N 0.888 120.739 119.800 0.085 0.000 2.084 139 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 139 Q C 2.069 178.153 176.000 0.139 0.000 0.978 139 Q CA 1.746 57.625 55.803 0.125 0.000 0.844 139 Q CB 0.025 28.835 28.738 0.120 0.000 0.898 139 Q HN 0.307 nan 8.270 nan 0.000 0.426 140 K N -0.376 120.082 120.400 0.097 0.000 2.026 140 K HA -0.109 4.212 4.320 0.001 0.000 0.208 140 K C 2.123 178.763 176.600 0.066 0.000 1.048 140 K CA 1.572 57.901 56.287 0.070 0.000 0.929 140 K CB -0.237 32.297 32.500 0.057 0.000 0.713 140 K HN 0.265 nan 8.250 nan 0.000 0.439 141 I N 0.028 120.659 120.570 0.102 0.000 2.252 141 I HA -0.286 3.884 4.170 0.001 0.000 0.245 141 I C 2.404 178.589 176.117 0.113 0.000 1.102 141 I CA 1.093 62.471 61.300 0.129 0.000 1.385 141 I CB -0.310 37.797 38.000 0.178 0.000 1.064 141 I HN 0.123 nan 8.210 nan 0.000 0.414 142 Y N 1.935 122.159 120.300 -0.127 0.000 2.145 142 Y HA -0.276 4.275 4.550 0.001 0.000 0.286 142 Y C 2.413 178.136 175.900 -0.296 0.000 1.145 142 Y CA 1.811 59.579 58.100 -0.552 0.000 1.148 142 Y CB -0.316 37.732 38.460 -0.688 0.000 0.981 142 Y HN 0.155 nan 8.280 nan 0.000 0.507 143 E N -0.168 119.925 120.200 -0.178 0.000 2.110 143 E HA -0.167 4.184 4.350 0.001 0.000 0.193 143 E C 2.248 178.746 176.600 -0.170 0.000 0.988 143 E CA 0.912 57.187 56.400 -0.209 0.000 0.804 143 E CB -0.296 29.373 29.700 -0.052 0.000 0.745 143 E HN 0.577 nan 8.360 nan 0.000 0.458 144 A N 1.160 123.922 122.820 -0.098 0.000 2.066 144 A HA -0.099 4.221 4.320 0.001 0.000 0.218 144 A C 1.697 179.232 177.584 -0.082 0.000 1.157 144 A CA 0.918 52.916 52.037 -0.065 0.000 0.670 144 A CB -0.110 18.879 19.000 -0.019 0.000 0.804 144 A HN 0.060 nan 8.150 nan 0.000 0.453 145 N N -0.395 118.228 118.700 -0.127 0.000 2.376 145 N HA 0.341 5.081 4.740 0.001 0.000 0.249 145 N C 0.336 175.728 175.510 -0.197 0.000 1.140 145 N CA 0.615 53.596 53.050 -0.115 0.000 0.870 145 N CB -0.307 38.153 38.487 -0.046 0.000 1.124 145 N HN 0.568 nan 8.380 nan 0.000 0.505 146 A N 1.022 123.710 122.820 -0.220 0.000 2.791 146 A HA -0.256 4.064 4.320 0.001 0.000 0.292 146 A C 0.526 177.888 177.584 -0.370 0.000 1.487 146 A CA 1.108 53.007 52.037 -0.230 0.000 0.760 146 A CB -2.289 16.628 19.000 -0.138 0.000 1.031 146 A HN 0.522 nan 8.150 nan 0.000 0.503 147 K N -2.296 117.703 120.400 -0.668 0.000 3.096 147 K HA -0.222 4.098 4.320 0.001 0.000 0.266 147 K C -0.137 175.925 176.600 -0.896 0.000 1.043 147 K CA 1.527 57.069 56.287 -1.243 0.000 0.758 147 K CB -0.803 31.247 32.500 -0.750 0.000 1.260 147 K HN 0.759 nan 8.250 nan 0.000 0.481 148 R N -0.014 120.116 120.500 -0.616 0.000 2.626 148 R HA 0.495 4.835 4.340 0.001 0.000 0.274 148 R C -0.952 175.317 176.300 -0.052 0.000 1.031 148 R CA -0.650 55.357 56.100 -0.155 0.000 0.898 148 R CB 0.939 31.206 30.300 -0.056 0.000 1.222 148 R HN -0.058 nan 8.270 nan 0.000 0.455 149 F N 0.239 120.307 119.950 0.198 0.000 2.551 149 F HA 0.363 4.890 4.527 0.001 0.000 0.316 149 F C 0.914 176.781 175.800 0.112 0.000 1.089 149 F CA -1.004 57.070 58.000 0.123 0.000 0.915 149 F CB 1.899 40.951 39.000 0.087 0.000 1.186 149 F HN 0.493 nan 8.300 nan 0.000 0.456 150 S N 2.239 118.099 115.700 0.268 0.000 2.584 150 S HA 0.239 4.710 4.470 0.001 0.000 0.270 150 S C 1.441 176.132 174.600 0.152 0.000 1.346 150 S CA -0.541 57.758 58.200 0.164 0.000 1.018 150 S CB 0.956 64.216 63.200 0.100 0.000 0.899 150 S HN 0.800 nan 8.310 nan 0.000 0.542 151 R N 0.921 121.495 120.500 0.123 0.000 2.103 151 R HA -0.180 4.160 4.340 0.001 0.000 0.242 151 R C 2.179 178.519 176.300 0.067 0.000 1.142 151 R CA 1.938 58.100 56.100 0.102 0.000 0.960 151 R CB -0.406 29.939 30.300 0.075 0.000 0.858 151 R HN 0.774 nan 8.270 nan 0.000 0.439 152 K N -0.279 120.148 120.400 0.046 0.000 2.026 152 K HA -0.091 4.230 4.320 0.001 0.000 0.208 152 K C 1.786 178.382 176.600 -0.007 0.000 1.048 152 K CA 2.415 58.712 56.287 0.018 0.000 0.929 152 K CB -0.552 31.955 32.500 0.012 0.000 0.713 152 K HN 0.116 nan 8.250 nan 0.000 0.439 153 T N 0.285 114.825 114.554 -0.024 0.000 2.708 153 T HA -0.109 4.241 4.350 0.001 0.000 0.266 153 T C 1.838 176.463 174.700 -0.124 0.000 1.037 153 T CA 1.623 63.645 62.100 -0.129 0.000 1.146 153 T CB -0.349 68.395 68.868 -0.206 0.000 0.865 153 T HN 0.018 nan 8.240 nan 0.000 0.435 154 V N 1.488 121.414 119.914 0.020 0.000 2.343 154 V HA -0.126 3.994 4.120 0.001 0.000 0.247 154 V C 2.489 178.639 176.094 0.093 0.000 1.051 154 V CA 1.516 63.908 62.300 0.152 0.000 1.036 154 V CB -0.705 31.294 31.823 0.294 0.000 0.654 154 V HN 0.417 nan 8.190 nan 0.000 0.451 155 L N -0.664 120.587 121.223 0.048 0.000 2.056 155 L HA -0.166 4.175 4.340 0.001 0.000 0.207 155 L C 2.781 179.657 176.870 0.011 0.000 1.078 155 L CA 1.268 56.123 54.840 0.024 0.000 0.749 155 L CB -0.619 41.453 42.059 0.021 0.000 0.901 155 L HN 0.302 nan 8.230 nan 0.000 0.433 156 Q N -0.030 119.764 119.800 -0.010 0.000 2.079 156 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 156 Q C 2.395 178.377 176.000 -0.029 0.000 0.974 156 Q CA 1.444 57.235 55.803 -0.021 0.000 0.840 156 Q CB -0.337 28.376 28.738 -0.042 0.000 0.898 156 Q HN 0.519 nan 8.270 nan 0.000 0.430 157 L N 0.265 121.450 121.223 -0.063 0.000 2.017 157 L HA -0.184 4.156 4.340 0.001 0.000 0.208 157 L C 2.438 179.320 176.870 0.020 0.000 1.073 157 L CA 1.225 56.023 54.840 -0.070 0.000 0.745 157 L CB -0.461 41.486 42.059 -0.187 0.000 0.894 157 L HN 0.105 nan 8.230 nan 0.000 0.432 158 S N -0.051 115.687 115.700 0.063 0.000 2.382 158 S HA -0.117 4.354 4.470 0.001 0.000 0.228 158 S C 1.969 176.587 174.600 0.030 0.000 1.027 158 S CA 1.077 59.306 58.200 0.048 0.000 0.991 158 S CB -0.277 62.918 63.200 -0.009 0.000 0.823 158 S HN 0.273 nan 8.310 nan 0.000 0.469 159 L N 0.864 122.101 121.223 0.025 0.000 2.083 159 L HA -0.093 4.247 4.340 0.001 0.000 0.209 159 L C 2.699 179.574 176.870 0.008 0.000 1.083 159 L CA 0.957 55.815 54.840 0.029 0.000 0.752 159 L CB -0.342 41.732 42.059 0.026 0.000 0.899 159 L HN 0.155 nan 8.230 nan 0.000 0.433 160 R N 0.065 120.559 120.500 -0.010 0.000 2.090 160 R HA -0.011 4.329 4.340 0.001 0.000 0.228 160 R C 2.138 178.391 176.300 -0.078 0.000 1.110 160 R CA 1.222 57.286 56.100 -0.061 0.000 0.973 160 R CB -0.720 29.573 30.300 -0.012 0.000 0.869 160 R HN 0.374 nan 8.270 nan 0.000 0.440 161 I N 0.759 121.311 120.570 -0.030 0.000 2.315 161 I HA -0.225 3.946 4.170 0.001 0.000 0.248 161 I C 2.200 178.305 176.117 -0.020 0.000 1.117 161 I CA 0.945 62.227 61.300 -0.030 0.000 1.404 161 I CB -0.262 37.746 38.000 0.012 0.000 1.071 161 I HN 0.020 nan 8.210 nan 0.000 0.419 162 L N 0.268 121.507 121.223 0.027 0.000 2.131 162 L HA -0.238 4.102 4.340 0.001 0.000 0.210 162 L C 2.084 178.959 176.870 0.008 0.000 1.092 162 L CA 1.189 56.075 54.840 0.077 0.000 0.759 162 L CB -0.663 41.486 42.059 0.149 0.000 0.903 162 L HN 0.292 nan 8.230 nan 0.000 0.435 163 D N 0.239 120.625 120.400 -0.023 0.000 2.117 163 D HA -0.136 4.504 4.640 0.001 0.000 0.198 163 D C 2.259 178.516 176.300 -0.071 0.000 0.982 163 D CA 1.232 55.216 54.000 -0.026 0.000 0.828 163 D CB -0.062 40.693 40.800 -0.075 0.000 0.967 163 D HN 0.293 nan 8.370 nan 0.000 0.464 164 I N 0.636 121.129 120.570 -0.128 0.000 2.142 164 I HA -0.241 3.929 4.170 0.001 0.000 0.240 164 I C 2.476 178.518 176.117 -0.125 0.000 1.078 164 I CA 0.786 62.007 61.300 -0.132 0.000 1.343 164 I CB -0.205 37.723 38.000 -0.121 0.000 1.046 164 I HN -0.036 nan 8.210 nan 0.000 0.405 165 L N 0.239 121.349 121.223 -0.188 0.000 2.017 165 L HA -0.234 4.106 4.340 0.001 0.000 0.208 165 L C 2.642 179.120 176.870 -0.653 0.000 1.073 165 L CA 1.596 56.181 54.840 -0.426 0.000 0.745 165 L CB -0.677 41.213 42.059 -0.282 0.000 0.894 165 L HN 0.322 nan 8.230 nan 0.000 0.432 166 E N -0.256 119.641 120.200 -0.506 0.000 2.058 166 E HA -0.310 4.040 4.350 0.001 0.000 0.194 166 E C 2.201 178.607 176.600 -0.323 0.000 0.997 166 E CA 1.674 57.630 56.400 -0.741 0.000 0.801 166 E CB -0.262 29.014 29.700 -0.707 0.000 0.746 166 E HN 0.430 nan 8.360 nan 0.000 0.450 167 Y N 1.672 121.719 120.300 -0.422 0.000 2.070 167 Y HA -0.256 4.294 4.550 0.000 0.000 0.280 167 Y C 2.221 177.932 175.900 -0.314 0.000 1.148 167 Y CA 2.478 60.111 58.100 -0.778 0.000 1.125 167 Y CB -0.385 37.492 38.460 -0.972 0.000 0.975 167 Y HN 0.233 nan 8.280 nan 0.000 0.492 168 I N -2.162 118.363 120.570 -0.075 0.000 2.286 168 I HA -0.260 3.910 4.170 0.001 0.000 0.248 168 I C 2.047 178.332 176.117 0.281 0.000 1.115 168 I CA 1.995 63.379 61.300 0.140 0.000 1.392 168 I CB -0.983 37.212 38.000 0.325 0.000 1.065 168 I HN 0.261 nan 8.210 nan 0.000 0.418 169 H N 0.856 120.011 119.070 0.141 0.000 2.353 169 H HA -0.056 4.500 4.556 0.001 0.000 0.300 169 H C 1.791 177.245 175.328 0.210 0.000 1.090 169 H CA 1.011 57.203 56.048 0.240 0.000 1.327 169 H CB 0.108 29.985 29.762 0.191 0.000 1.383 169 H HN 0.362 nan 8.280 nan 0.000 0.508 170 E N 0.596 120.880 120.200 0.140 0.000 2.418 170 E HA -0.083 4.267 4.350 0.001 0.000 0.197 170 E C 0.493 176.914 176.600 -0.298 0.000 1.026 170 E CA 0.851 57.236 56.400 -0.026 0.000 0.862 170 E CB 0.018 29.713 29.700 -0.008 0.000 0.799 170 E HN 0.653 nan 8.360 nan 0.000 0.518 171 H N 0.284 119.241 119.070 -0.188 0.000 2.488 171 H HA 0.183 4.739 4.556 0.000 0.000 0.294 171 H C -0.153 175.159 175.328 -0.028 0.000 1.088 171 H CA -0.007 55.929 56.048 -0.187 0.000 1.086 171 H CB 0.059 29.586 29.762 -0.392 0.000 1.569 171 H HN 0.090 nan 8.280 nan 0.000 0.548 172 E N -1.718 118.461 120.200 -0.035 0.000 3.286 172 E HA -0.277 4.073 4.350 0.001 0.000 0.292 172 E C -0.875 175.557 176.600 -0.281 0.000 0.928 172 E CA 0.558 56.751 56.400 -0.344 0.000 0.982 172 E CB -1.565 27.847 29.700 -0.480 0.000 1.500 172 E HN 0.474 nan 8.360 nan 0.000 0.441 173 Y N -0.550 119.912 120.300 0.270 0.000 2.524 173 Y HA 0.543 5.093 4.550 0.001 0.000 0.344 173 Y C 0.383 176.561 175.900 0.463 0.000 1.012 173 Y CA -0.806 57.503 58.100 0.349 0.000 1.068 173 Y CB 1.759 40.431 38.460 0.355 0.000 1.249 173 Y HN -0.044 nan 8.280 nan 0.000 0.468 174 V N -0.853 119.382 119.914 0.535 0.000 2.735 174 V HA 0.392 4.513 4.120 0.001 0.000 0.310 174 V C 0.225 176.517 176.094 0.329 0.000 1.061 174 V CA -0.572 61.955 62.300 0.378 0.000 0.913 174 V CB 1.821 33.712 31.823 0.113 0.000 1.005 174 V HN 1.012 nan 8.190 nan 0.000 0.428 175 H N 3.166 122.345 119.070 0.182 0.000 2.329 175 H HA 0.127 4.683 4.556 0.001 0.000 0.306 175 H C 1.819 177.160 175.328 0.022 0.000 1.062 175 H CA 2.278 58.344 56.048 0.030 0.000 1.364 175 H CB 0.488 30.218 29.762 -0.054 0.000 1.409 175 H HN 1.369 nan 8.280 nan 0.000 0.519 176 G N 0.800 109.711 108.800 0.184 0.000 2.168 176 G HA2 -0.262 3.699 3.960 0.001 0.000 0.263 176 G HA3 -0.262 3.699 3.960 0.001 0.000 0.263 176 G C 0.188 175.162 174.900 0.125 0.000 0.977 176 G CA 0.864 46.031 45.100 0.111 0.000 0.659 176 G HN 0.572 nan 8.290 nan 0.000 0.533 177 D N -0.416 120.151 120.400 0.279 0.000 3.216 177 D HA 0.270 4.910 4.640 0.001 0.000 0.348 177 D C 0.379 176.852 176.300 0.288 0.000 1.407 177 D CA -0.540 53.603 54.000 0.238 0.000 0.744 177 D CB -0.292 40.558 40.800 0.084 0.000 1.264 177 D HN 0.261 nan 8.370 nan 0.000 0.543 178 I N 2.031 122.691 120.570 0.150 0.000 2.533 178 I HA 0.172 4.342 4.170 0.001 0.000 0.284 178 I C 0.696 176.761 176.117 -0.087 0.000 1.109 178 I CA 0.607 61.864 61.300 -0.072 0.000 1.412 178 I CB 0.393 38.328 38.000 -0.108 0.000 1.396 178 I HN 0.059 nan 8.210 nan 0.000 0.543 179 K N 4.285 124.636 120.400 -0.081 0.000 2.642 179 K HA 0.661 4.982 4.320 0.001 0.000 0.290 179 K C -0.035 176.599 176.600 0.056 0.000 1.006 179 K CA -0.639 55.563 56.287 -0.143 0.000 0.869 179 K CB 0.971 33.426 32.500 -0.075 0.000 1.499 179 K HN 0.273 nan 8.250 nan 0.000 0.403 180 A N 0.909 123.813 122.820 0.140 0.000 1.978 180 A HA -0.178 4.143 4.320 0.001 0.000 0.220 180 A C 2.049 179.662 177.584 0.048 0.000 1.170 180 A CA 2.348 54.440 52.037 0.091 0.000 0.636 180 A CB -1.047 17.967 19.000 0.023 0.000 0.810 180 A HN 0.849 nan 8.150 nan 0.000 0.448 181 S N -0.432 115.313 115.700 0.075 0.000 2.481 181 S HA -0.043 4.427 4.470 0.001 0.000 0.231 181 S C 1.130 175.761 174.600 0.052 0.000 0.996 181 S CA 1.036 59.280 58.200 0.073 0.000 0.942 181 S CB -0.339 62.919 63.200 0.098 0.000 0.768 181 S HN 0.509 nan 8.310 nan 0.000 0.520 182 N N 0.887 119.608 118.700 0.036 0.000 2.230 182 N HA 0.357 5.098 4.740 0.001 0.000 0.202 182 N C -0.871 174.615 175.510 -0.041 0.000 1.119 182 N CA 0.108 53.164 53.050 0.009 0.000 0.851 182 N CB 0.356 38.854 38.487 0.018 0.000 0.990 182 N HN 0.446 nan 8.380 nan 0.000 0.497 183 L N 1.318 122.519 121.223 -0.037 0.000 2.318 183 L HA 0.432 4.772 4.340 0.001 0.000 0.277 183 L C -0.962 175.863 176.870 -0.075 0.000 1.008 183 L CA -0.595 54.203 54.840 -0.070 0.000 0.846 183 L CB 1.321 43.335 42.059 -0.075 0.000 1.220 183 L HN -0.244 nan 8.230 nan 0.000 0.423 184 L N 3.976 125.123 121.223 -0.126 0.000 2.329 184 L HA 0.529 4.869 4.340 0.001 0.000 0.279 184 L C -0.107 176.689 176.870 -0.125 0.000 1.014 184 L CA -0.132 54.630 54.840 -0.130 0.000 0.814 184 L CB 1.856 43.802 42.059 -0.188 0.000 1.257 184 L HN 0.387 nan 8.230 nan 0.000 0.424 185 L N 2.490 123.705 121.223 -0.013 0.000 2.418 185 L HA 0.284 4.625 4.340 0.001 0.000 0.265 185 L C 0.751 177.708 176.870 0.146 0.000 1.143 185 L CA -0.448 54.415 54.840 0.040 0.000 0.809 185 L CB 0.465 42.532 42.059 0.013 0.000 1.124 185 L HN 0.646 nan 8.230 nan 0.000 0.456 186 N N 1.025 119.834 118.700 0.181 0.000 2.454 186 N HA -0.143 4.598 4.740 0.001 0.000 0.260 186 N C 0.694 176.318 175.510 0.191 0.000 1.218 186 N CA 0.371 53.563 53.050 0.236 0.000 0.904 186 N CB 0.551 39.146 38.487 0.180 0.000 1.065 186 N HN 0.558 nan 8.380 nan 0.000 0.462 187 Y N 4.060 124.415 120.300 0.090 0.000 2.207 187 Y HA -0.293 4.257 4.550 0.000 0.000 0.287 187 Y C 2.269 178.178 175.900 0.015 0.000 1.156 187 Y CA 2.790 60.911 58.100 0.036 0.000 1.182 187 Y CB 0.146 38.601 38.460 -0.009 0.000 0.979 187 Y HN 0.736 nan 8.280 nan 0.000 0.521 188 K N -0.440 120.005 120.400 0.075 0.000 2.284 188 K HA 0.141 4.462 4.320 0.001 0.000 0.198 188 K C 0.307 176.893 176.600 -0.024 0.000 1.048 188 K CA 0.842 57.129 56.287 0.000 0.000 0.987 188 K CB -0.094 32.445 32.500 0.065 0.000 0.800 188 K HN 0.302 nan 8.250 nan 0.000 0.486 189 N N 0.427 119.124 118.700 -0.005 0.000 2.491 189 N HA 0.236 4.976 4.740 0.001 0.000 0.274 189 N C -2.697 172.786 175.510 -0.045 0.000 1.023 189 N CA -2.345 50.685 53.050 -0.034 0.000 0.902 189 N CB 2.367 40.827 38.487 -0.046 0.000 1.267 189 N HN -0.085 nan 8.380 nan 0.000 0.503 190 P HA 0.134 nan 4.420 nan 0.000 0.245 190 P C -0.234 177.019 177.300 -0.078 0.000 1.212 190 P CA 0.496 63.561 63.100 -0.059 0.000 0.774 190 P CB 0.600 32.264 31.700 -0.060 0.000 0.999 191 D N -0.627 119.717 120.400 -0.093 0.000 2.369 191 D HA 0.079 4.719 4.640 0.001 0.000 0.211 191 D C 0.442 176.642 176.300 -0.168 0.000 1.077 191 D CA 0.373 54.310 54.000 -0.105 0.000 0.842 191 D CB 0.475 41.229 40.800 -0.078 0.000 0.947 191 D HN 0.321 nan 8.370 nan 0.000 0.509 192 Q N 0.969 120.624 119.800 -0.242 0.000 2.368 192 Q HA 0.409 4.750 4.340 0.001 0.000 0.263 192 Q C -0.895 175.021 176.000 -0.140 0.000 1.009 192 Q CA -0.398 55.087 55.803 -0.529 0.000 0.818 192 Q CB 3.270 31.518 28.738 -0.816 0.000 1.239 192 Q HN -0.110 nan 8.270 nan 0.000 0.464 193 V N 4.013 123.924 119.914 -0.006 0.000 2.532 193 V HA 0.480 4.601 4.120 0.001 0.000 0.295 193 V C -1.538 174.596 176.094 0.067 0.000 1.041 193 V CA -0.327 62.004 62.300 0.053 0.000 0.926 193 V CB 0.880 32.680 31.823 -0.037 0.000 0.992 193 V HN 0.634 nan 8.190 nan 0.000 0.457 194 Y N 5.017 125.243 120.300 -0.124 0.000 2.446 194 Y HA 0.595 5.146 4.550 0.001 0.000 0.345 194 Y C -0.250 175.535 175.900 -0.192 0.000 0.984 194 Y CA -0.776 57.224 58.100 -0.165 0.000 1.058 194 Y CB 2.035 40.197 38.460 -0.496 0.000 1.220 194 Y HN 0.588 nan 8.280 nan 0.000 0.455 195 L N 5.395 126.636 121.223 0.030 0.000 2.264 195 L HA 0.705 5.045 4.340 0.001 0.000 0.289 195 L C -0.479 176.437 176.870 0.076 0.000 1.044 195 L CA -0.468 54.342 54.840 -0.050 0.000 0.807 195 L CB 0.372 42.335 42.059 -0.160 0.000 1.192 195 L HN 0.484 nan 8.230 nan 0.000 0.425 196 V N 1.530 121.447 119.914 0.005 0.000 3.234 196 V HA 0.721 4.841 4.120 0.001 0.000 0.317 196 V C -0.531 175.530 176.094 -0.055 0.000 1.147 196 V CA -0.730 61.646 62.300 0.127 0.000 1.037 196 V CB 1.538 33.466 31.823 0.174 0.000 1.148 196 V HN 0.848 nan 8.190 nan 0.000 0.455 197 D N -0.226 120.176 120.400 0.002 0.000 4.669 197 D HA -0.185 4.456 4.640 0.001 0.000 0.240 197 D C -1.024 174.969 176.300 -0.513 0.000 1.111 197 D CA 0.838 54.784 54.000 -0.091 0.000 1.179 197 D CB -1.019 39.756 40.800 -0.042 0.000 0.750 197 D HN 0.823 nan 8.370 nan 0.000 0.360 198 Y N 0.580 120.801 120.300 -0.131 0.000 2.660 198 Y HA 0.381 4.932 4.550 0.001 0.000 0.254 198 Y C 2.096 177.885 175.900 -0.184 0.000 1.176 198 Y CA 0.018 57.893 58.100 -0.375 0.000 1.195 198 Y CB 1.040 39.048 38.460 -0.753 0.000 1.190 198 Y HN 0.398 nan 8.280 nan 0.000 0.535 199 G N 0.431 109.230 108.800 -0.001 0.000 2.448 199 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 199 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 199 G C 1.209 176.117 174.900 0.014 0.000 1.127 199 G CA 1.440 46.562 45.100 0.038 0.000 0.766 199 G HN 0.335 nan 8.290 nan 0.000 0.552 200 L N -0.489 120.703 121.223 -0.052 0.000 2.959 200 L HA 0.875 5.215 4.340 0.001 0.000 0.259 200 L C 1.338 178.196 176.870 -0.021 0.000 1.185 200 L CA 0.373 55.195 54.840 -0.029 0.000 0.998 200 L CB -0.883 41.144 42.059 -0.054 0.000 1.337 200 L HN 0.478 nan 8.230 nan 0.000 0.555 201 A N -0.859 121.938 122.820 -0.038 0.000 2.466 201 A HA 0.500 4.820 4.320 0.001 0.000 0.238 201 A C -0.519 177.252 177.584 0.313 0.000 1.074 201 A CA 0.053 52.121 52.037 0.051 0.000 0.774 201 A CB 0.038 19.008 19.000 -0.051 0.000 1.015 201 A HN 1.076 nan 8.150 nan 0.000 0.498 202 Y N 0.696 121.142 120.300 0.243 0.000 2.406 202 Y HA 0.487 5.038 4.550 0.001 0.000 0.340 202 Y C 0.309 176.298 175.900 0.147 0.000 0.975 202 Y CA -0.846 57.368 58.100 0.190 0.000 1.056 202 Y CB 1.450 39.970 38.460 0.100 0.000 1.210 202 Y HN 0.711 nan 8.280 nan 0.000 0.448 203 R N 5.853 125.929 120.500 -0.707 0.000 2.608 203 R HA 0.074 4.414 4.340 0.001 0.000 0.277 203 R C 0.031 175.698 176.300 -1.053 0.000 1.341 203 R CA -0.034 55.466 56.100 -1.001 0.000 1.199 203 R CB -0.278 29.448 30.300 -0.957 0.000 1.156 203 R HN 0.898 nan 8.270 nan 0.000 0.558 204 Y N 1.310 121.149 120.300 -0.769 0.000 2.373 204 Y HA -0.007 4.544 4.550 0.001 0.000 0.293 204 Y C 0.717 176.286 175.900 -0.552 0.000 1.129 204 Y CA -0.338 57.428 58.100 -0.556 0.000 1.226 204 Y CB 0.006 38.258 38.460 -0.346 0.000 1.000 204 Y HN 0.326 nan 8.280 nan 0.000 0.549 205 C N 0.889 119.400 119.300 -1.315 0.000 3.445 205 C HA 0.542 5.002 4.460 0.001 0.000 0.213 205 C C -2.862 171.775 174.990 -0.588 0.000 1.319 205 C CA -2.763 55.733 59.018 -0.870 0.000 1.402 205 C CB -0.100 27.127 27.740 -0.855 0.000 1.819 205 C HN 0.183 nan 8.230 nan 0.000 0.491 206 P HA 0.146 nan 4.420 nan 0.000 0.267 206 P C 0.290 177.452 177.300 -0.230 0.000 1.209 206 P CA 1.729 64.631 63.100 -0.330 0.000 0.763 206 P CB 0.529 32.066 31.700 -0.271 0.000 0.816 207 E N 2.624 122.706 120.200 -0.197 0.000 2.586 207 E HA -0.246 4.104 4.350 0.001 0.000 0.259 207 E C 1.034 177.558 176.600 -0.128 0.000 1.107 207 E CA 1.371 57.689 56.400 -0.137 0.000 0.754 207 E CB -2.456 27.184 29.700 -0.100 0.000 1.335 207 E HN 0.970 nan 8.360 nan 0.000 0.411 208 G N -1.492 107.208 108.800 -0.167 0.000 2.155 208 G HA2 -0.355 3.606 3.960 0.001 0.000 0.257 208 G HA3 -0.355 3.606 3.960 0.001 0.000 0.257 208 G C 0.309 175.149 174.900 -0.099 0.000 0.983 208 G CA 0.320 45.340 45.100 -0.133 0.000 0.676 208 G HN 0.427 nan 8.290 nan 0.000 0.528 209 V N 2.190 122.034 119.914 -0.117 0.000 2.311 209 V HA 0.360 4.480 4.120 0.001 0.000 0.275 209 V C 0.739 176.798 176.094 -0.057 0.000 1.022 209 V CA -1.308 60.959 62.300 -0.054 0.000 0.830 209 V CB 1.285 33.082 31.823 -0.043 0.000 1.012 209 V HN 0.399 nan 8.190 nan 0.000 0.452 210 H N 4.274 123.308 119.070 -0.060 0.000 2.848 210 H HA 0.155 4.711 4.556 0.001 0.000 0.341 210 H C 0.352 175.714 175.328 0.056 0.000 1.060 210 H CA -0.225 55.818 56.048 -0.009 0.000 1.444 210 H CB 1.026 30.828 29.762 0.066 0.000 1.446 210 H HN 0.660 nan 8.280 nan 0.000 0.583 211 K N 3.098 123.633 120.400 0.225 0.000 2.451 211 K HA 0.239 4.560 4.320 0.001 0.000 0.280 211 K C -0.755 176.161 176.600 0.528 0.000 1.020 211 K CA -0.160 56.316 56.287 0.315 0.000 1.008 211 K CB 0.174 32.862 32.500 0.313 0.000 0.917 211 K HN 0.607 nan 8.250 nan 0.000 0.478 212 A N 4.457 127.475 122.820 0.330 0.000 2.425 212 A HA 0.126 4.447 4.320 0.001 0.000 0.242 212 A C -0.858 176.885 177.584 0.267 0.000 1.077 212 A CA -0.360 51.850 52.037 0.290 0.000 0.781 212 A CB -0.169 18.926 19.000 0.160 0.000 1.020 212 A HN 0.787 nan 8.150 nan 0.000 0.494 213 Y N 1.374 121.685 120.300 0.019 0.000 2.569 213 Y HA 0.350 4.900 4.550 0.001 0.000 0.332 213 Y C 0.368 176.148 175.900 -0.200 0.000 1.120 213 Y CA 0.925 58.806 58.100 -0.365 0.000 1.416 213 Y CB 0.011 38.199 38.460 -0.453 0.000 1.210 213 Y HN 0.877 nan 8.280 nan 0.000 0.528 214 A N 5.009 127.512 122.820 -0.528 0.000 2.488 214 A HA 0.757 5.077 4.320 0.001 0.000 0.295 214 A C -1.416 175.902 177.584 -0.443 0.000 1.045 214 A CA -0.383 51.462 52.037 -0.319 0.000 0.703 214 A CB 0.540 19.461 19.000 -0.133 0.000 1.271 214 A HN 1.085 nan 8.150 nan 0.000 0.400 215 A N 1.968 124.601 122.820 -0.310 0.000 2.269 215 A HA 0.588 4.909 4.320 0.001 0.000 0.302 215 A C -0.553 176.935 177.584 -0.160 0.000 1.266 215 A CA -0.155 51.729 52.037 -0.256 0.000 0.894 215 A CB 0.055 18.958 19.000 -0.162 0.000 1.147 215 A HN 0.735 nan 8.150 nan 0.000 0.537 216 D N 3.539 123.844 120.400 -0.158 0.000 2.344 216 D HA 0.468 5.109 4.640 0.001 0.000 0.239 216 D C -1.942 174.302 176.300 -0.095 0.000 1.064 216 D CA -2.053 51.882 54.000 -0.108 0.000 0.829 216 D CB 1.809 42.548 40.800 -0.101 0.000 1.129 216 D HN 0.140 nan 8.370 nan 0.000 0.506 217 P HA -0.082 nan 4.420 nan 0.000 0.222 217 P C 0.654 177.929 177.300 -0.040 0.000 1.147 217 P CA 1.066 64.137 63.100 -0.050 0.000 0.790 217 P CB 0.302 31.985 31.700 -0.028 0.000 0.780 218 K N -0.600 119.776 120.400 -0.041 0.000 2.288 218 K HA 0.018 4.339 4.320 0.001 0.000 0.201 218 K C 1.888 178.463 176.600 -0.043 0.000 1.048 218 K CA 0.759 57.028 56.287 -0.030 0.000 0.956 218 K CB -0.053 32.433 32.500 -0.024 0.000 0.746 218 K HN 0.113 nan 8.250 nan 0.000 0.461 219 R N -0.117 120.338 120.500 -0.075 0.000 2.334 219 R HA 0.150 4.491 4.340 0.001 0.000 0.216 219 R C 0.061 176.290 176.300 -0.119 0.000 0.905 219 R CA -0.208 55.832 56.100 -0.100 0.000 1.064 219 R CB 0.110 30.325 30.300 -0.141 0.000 1.046 219 R HN 0.062 nan 8.270 nan 0.000 0.508 220 C N 2.509 121.736 119.300 -0.122 0.000 2.633 220 C HA 0.026 4.487 4.460 0.001 0.000 0.415 220 C C 0.717 175.618 174.990 -0.148 0.000 1.393 220 C CA 0.172 59.051 59.018 -0.231 0.000 1.700 220 C CB -0.982 26.630 27.740 -0.214 0.000 2.541 220 C HN 0.703 nan 8.230 nan 0.000 0.603 221 H N 0.275 119.320 119.070 -0.041 0.000 2.931 221 H HA -0.130 4.426 4.556 0.001 0.000 0.290 221 H C -0.157 175.112 175.328 -0.099 0.000 1.264 221 H CA 0.695 56.697 56.048 -0.075 0.000 1.140 221 H CB -1.553 28.221 29.762 0.021 0.000 1.343 221 H HN 0.742 nan 8.280 nan 0.000 0.403 222 D N 0.224 120.589 120.400 -0.059 0.000 2.382 222 D HA 0.450 5.091 4.640 0.001 0.000 0.240 222 D C 1.441 177.708 176.300 -0.054 0.000 1.146 222 D CA 1.851 55.820 54.000 -0.051 0.000 0.897 222 D CB 0.829 41.581 40.800 -0.079 0.000 1.197 222 D HN 0.674 nan 8.370 nan 0.000 0.432 223 G N 0.757 109.546 108.800 -0.019 0.000 2.660 223 G HA2 -0.171 3.790 3.960 0.001 0.000 0.215 223 G HA3 -0.171 3.790 3.960 0.001 0.000 0.215 223 G C -0.477 174.444 174.900 0.036 0.000 1.345 223 G CA -0.464 44.643 45.100 0.012 0.000 0.877 223 G HN 0.528 nan 8.290 nan 0.000 0.549 224 T N 1.166 115.775 114.554 0.092 0.000 2.723 224 T HA 0.362 4.713 4.350 0.001 0.000 0.297 224 T C 1.884 176.611 174.700 0.044 0.000 0.925 224 T CA 0.466 62.629 62.100 0.105 0.000 1.030 224 T CB 1.326 70.333 68.868 0.231 0.000 0.905 224 T HN 0.838 nan 8.240 nan 0.000 0.502 225 I N 3.838 124.410 120.570 0.003 0.000 2.143 225 I HA -0.283 3.887 4.170 0.001 0.000 0.245 225 I C 2.031 178.146 176.117 -0.004 0.000 1.068 225 I CA 1.956 63.260 61.300 0.006 0.000 1.326 225 I CB -0.058 37.961 38.000 0.031 0.000 1.028 225 I HN 0.668 nan 8.210 nan 0.000 0.412 226 E N -0.603 119.525 120.200 -0.120 0.000 2.110 226 E HA -0.188 4.163 4.350 0.001 0.000 0.193 226 E C 1.736 178.286 176.600 -0.084 0.000 0.988 226 E CA 1.739 58.043 56.400 -0.160 0.000 0.804 226 E CB -0.308 28.960 29.700 -0.720 0.000 0.745 226 E HN 0.576 nan 8.360 nan 0.000 0.458 227 F N -0.354 119.724 119.950 0.213 0.000 2.720 227 F HA 0.232 4.760 4.527 0.001 0.000 0.301 227 F C 1.161 177.130 175.800 0.282 0.000 1.103 227 F CA -0.204 57.958 58.000 0.270 0.000 1.291 227 F CB -0.290 38.817 39.000 0.177 0.000 1.086 227 F HN -0.216 nan 8.300 nan 0.000 0.592 228 T N 1.132 115.828 114.554 0.235 0.000 2.855 228 T HA 0.214 4.564 4.350 0.001 0.000 0.314 228 T C 0.701 175.484 174.700 0.139 0.000 1.077 228 T CA -0.141 62.012 62.100 0.089 0.000 1.095 228 T CB 0.396 69.181 68.868 -0.138 0.000 0.987 228 T HN 0.321 nan 8.240 nan 0.000 0.546 229 S N 3.387 119.148 115.700 0.102 0.000 2.614 229 S HA 0.239 4.709 4.470 0.001 0.000 0.265 229 S C 1.659 176.353 174.600 0.158 0.000 1.303 229 S CA -0.749 57.549 58.200 0.163 0.000 1.000 229 S CB 0.302 63.562 63.200 0.099 0.000 0.935 229 S HN 0.646 nan 8.310 nan 0.000 0.551 230 I N 0.809 121.509 120.570 0.217 0.000 2.226 230 I HA -0.177 3.994 4.170 0.001 0.000 0.245 230 I C 1.994 178.188 176.117 0.127 0.000 1.100 230 I CA 1.388 62.807 61.300 0.200 0.000 1.374 230 I CB -0.425 37.651 38.000 0.127 0.000 1.057 230 I HN 0.667 nan 8.210 nan 0.000 0.413 231 D N 1.092 121.556 120.400 0.107 0.000 2.106 231 D HA -0.210 4.430 4.640 0.001 0.000 0.191 231 D C 2.272 178.558 176.300 -0.025 0.000 0.997 231 D CA 1.819 55.863 54.000 0.073 0.000 0.834 231 D CB -0.237 40.661 40.800 0.164 0.000 0.956 231 D HN 0.379 nan 8.370 nan 0.000 0.448 232 A N 0.990 123.783 122.820 -0.045 0.000 1.902 232 A HA -0.219 4.101 4.320 0.001 0.000 0.217 232 A C 1.975 179.441 177.584 -0.198 0.000 1.181 232 A CA 1.426 53.384 52.037 -0.132 0.000 0.623 232 A CB -0.853 18.061 19.000 -0.144 0.000 0.818 232 A HN 0.321 nan 8.150 nan 0.000 0.443 233 H N -0.040 118.947 119.070 -0.138 0.000 2.422 233 H HA -0.065 4.492 4.556 0.001 0.000 0.298 233 H C 1.190 176.279 175.328 -0.399 0.000 1.098 233 H CA 1.564 57.444 56.048 -0.280 0.000 1.315 233 H CB -0.064 29.644 29.762 -0.090 0.000 1.382 233 H HN 0.415 nan 8.280 nan 0.000 0.523 234 N N -0.268 118.372 118.700 -0.100 0.000 2.461 234 N HA -0.006 4.734 4.740 0.001 0.000 0.188 234 N C 1.162 176.565 175.510 -0.180 0.000 1.134 234 N CA 0.836 53.815 53.050 -0.119 0.000 0.878 234 N CB 0.475 38.934 38.487 -0.047 0.000 0.972 234 N HN 0.513 nan 8.380 nan 0.000 0.456 235 G N -0.145 108.526 108.800 -0.214 0.000 2.136 235 G HA2 -0.253 3.708 3.960 0.001 0.000 0.242 235 G HA3 -0.253 3.708 3.960 0.001 0.000 0.242 235 G C -0.154 174.607 174.900 -0.233 0.000 0.989 235 G CA 0.172 45.148 45.100 -0.206 0.000 0.682 235 G HN 0.171 nan 8.290 nan 0.000 0.522 236 V N 1.110 120.864 119.914 -0.266 0.000 2.465 236 V HA 0.685 4.806 4.120 0.001 0.000 0.279 236 V C 1.218 177.185 176.094 -0.211 0.000 1.045 236 V CA -0.388 61.694 62.300 -0.364 0.000 0.938 236 V CB 1.216 32.689 31.823 -0.584 0.000 0.986 236 V HN 1.263 nan 8.190 nan 0.000 0.467 237 A N 8.663 131.361 122.820 -0.203 0.000 2.587 237 A HA 0.289 4.610 4.320 0.001 0.000 0.235 237 A C -1.829 175.709 177.584 -0.076 0.000 1.044 237 A CA -0.499 51.364 52.037 -0.290 0.000 0.754 237 A CB -0.487 18.318 19.000 -0.326 0.000 0.968 237 A HN 0.692 nan 8.150 nan 0.000 0.509 238 P HA 0.174 nan 4.420 nan 0.000 0.268 238 P C -0.064 177.278 177.300 0.070 0.000 1.205 238 P CA 0.191 63.297 63.100 0.011 0.000 0.771 238 P CB 1.107 32.806 31.700 -0.000 0.000 0.858 239 S N 2.265 117.928 115.700 -0.062 0.000 2.841 239 S HA 0.446 4.916 4.470 0.001 0.000 0.318 239 S C 1.235 175.582 174.600 -0.421 0.000 1.127 239 S CA -0.896 57.101 58.200 -0.338 0.000 0.883 239 S CB 1.561 64.410 63.200 -0.586 0.000 1.271 239 S HN 0.276 nan 8.310 nan 0.000 0.567 240 R N 0.801 120.904 120.500 -0.662 0.000 2.081 240 R HA -0.085 4.255 4.340 0.001 0.000 0.235 240 R C 2.624 178.772 176.300 -0.254 0.000 1.131 240 R CA 1.896 57.578 56.100 -0.697 0.000 0.960 240 R CB -0.526 29.356 30.300 -0.696 0.000 0.856 240 R HN 0.800 nan 8.270 nan 0.000 0.436 241 R N 0.206 120.594 120.500 -0.187 0.000 2.105 241 R HA -0.063 4.278 4.340 0.001 0.000 0.239 241 R C 2.210 178.487 176.300 -0.040 0.000 1.135 241 R CA 1.672 57.715 56.100 -0.096 0.000 0.967 241 R CB -0.907 29.350 30.300 -0.071 0.000 0.861 241 R HN 0.215 nan 8.270 nan 0.000 0.442 242 G N 1.294 110.081 108.800 -0.022 0.000 2.446 242 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 242 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 242 G C 0.795 175.722 174.900 0.045 0.000 1.168 242 G CA 1.110 46.225 45.100 0.025 0.000 0.771 242 G HN 0.292 nan 8.290 nan 0.000 0.551 243 D N 0.328 120.771 120.400 0.070 0.000 2.144 243 D HA -0.052 4.589 4.640 0.001 0.000 0.199 243 D C 2.632 179.010 176.300 0.129 0.000 0.984 243 D CA 0.475 54.563 54.000 0.146 0.000 0.834 243 D CB -0.210 40.775 40.800 0.308 0.000 0.955 243 D HN 0.312 nan 8.370 nan 0.000 0.465 244 L N 0.367 121.664 121.223 0.123 0.000 2.156 244 L HA -0.064 4.276 4.340 0.001 0.000 0.208 244 L C 2.393 179.320 176.870 0.095 0.000 1.095 244 L CA 0.812 55.734 54.840 0.137 0.000 0.770 244 L CB -0.281 41.802 42.059 0.040 0.000 0.914 244 L HN 0.042 nan 8.230 nan 0.000 0.439 245 E N 1.062 121.246 120.200 -0.026 0.000 2.047 245 E HA -0.209 4.141 4.350 0.001 0.000 0.191 245 E C 2.337 178.749 176.600 -0.313 0.000 0.987 245 E CA 1.116 57.405 56.400 -0.186 0.000 0.799 245 E CB 0.012 29.624 29.700 -0.147 0.000 0.752 245 E HN 0.427 nan 8.360 nan 0.000 0.449 246 I N 1.003 121.530 120.570 -0.073 0.000 2.151 246 I HA -0.291 3.880 4.170 0.001 0.000 0.243 246 I C 2.584 178.673 176.117 -0.047 0.000 1.080 246 I CA 0.663 61.996 61.300 0.055 0.000 1.339 246 I CB -0.289 37.781 38.000 0.116 0.000 1.039 246 I HN 0.248 nan 8.210 nan 0.000 0.409 247 L N 1.241 122.424 121.223 -0.066 0.000 2.046 247 L HA -0.100 4.241 4.340 0.001 0.000 0.208 247 L C 2.347 179.070 176.870 -0.246 0.000 1.077 247 L CA 2.240 56.986 54.840 -0.156 0.000 0.747 247 L CB -1.328 40.708 42.059 -0.038 0.000 0.896 247 L HN 0.210 nan 8.230 nan 0.000 0.432 248 G N -1.353 107.378 108.800 -0.115 0.000 2.476 248 G HA2 -0.338 3.622 3.960 0.001 0.000 0.218 248 G HA3 -0.338 3.622 3.960 0.001 0.000 0.218 248 G C 1.361 176.217 174.900 -0.072 0.000 1.164 248 G CA 1.181 46.223 45.100 -0.096 0.000 0.768 248 G HN 0.469 nan 8.290 nan 0.000 0.560 249 Y N 0.344 120.679 120.300 0.058 0.000 2.224 249 Y HA -0.063 4.488 4.550 0.001 0.000 0.289 249 Y C 3.143 178.977 175.900 -0.110 0.000 1.146 249 Y CA -0.084 58.091 58.100 0.125 0.000 1.182 249 Y CB -1.216 37.472 38.460 0.379 0.000 0.983 249 Y HN 0.214 nan 8.280 nan 0.000 0.524 250 C N -0.152 118.957 119.300 -0.318 0.000 2.432 250 C HA -0.244 4.217 4.460 0.001 0.000 0.277 250 C C 2.885 177.067 174.990 -1.348 0.000 1.249 250 C CA 1.123 59.456 59.018 -1.143 0.000 1.725 250 C CB -1.225 25.648 27.740 -1.446 0.000 2.028 250 C HN 0.550 nan 8.230 nan 0.000 0.477 251 M N 0.078 119.219 119.600 -0.764 0.000 2.080 251 M HA -0.161 4.319 4.480 0.001 0.000 0.260 251 M C 2.016 178.267 176.300 -0.081 0.000 1.068 251 M CA 1.965 57.072 55.300 -0.323 0.000 1.109 251 M CB -0.531 31.943 32.600 -0.211 0.000 1.342 251 M HN 0.372 nan 8.290 nan 0.000 0.405 252 I N -0.162 120.379 120.570 -0.048 0.000 2.179 252 I HA -0.311 3.860 4.170 0.001 0.000 0.242 252 I C 2.657 178.752 176.117 -0.037 0.000 1.088 252 I CA 1.404 62.721 61.300 0.028 0.000 1.357 252 I CB -0.434 37.590 38.000 0.039 0.000 1.051 252 I HN 0.318 nan 8.210 nan 0.000 0.409 253 Q N 0.620 120.369 119.800 -0.085 0.000 2.096 253 Q HA -0.232 4.109 4.340 0.001 0.000 0.204 253 Q C 1.949 178.021 176.000 0.120 0.000 0.982 253 Q CA 2.060 57.849 55.803 -0.025 0.000 0.850 253 Q CB -0.279 28.469 28.738 0.016 0.000 0.901 253 Q HN 0.448 nan 8.270 nan 0.000 0.422 254 W N -0.014 121.288 121.300 0.004 0.000 2.418 254 W HA 0.030 4.690 4.660 0.001 0.000 0.292 254 W C 1.955 178.593 176.519 0.197 0.000 1.213 254 W CA 0.452 57.845 57.345 0.080 0.000 1.283 254 W CB -0.866 28.701 29.460 0.178 0.000 1.119 254 W HN 0.230 nan 8.180 nan 0.000 0.542 255 L N -0.017 121.423 121.223 0.362 0.000 2.109 255 L HA -0.131 4.210 4.340 0.001 0.000 0.207 255 L C 2.466 179.444 176.870 0.179 0.000 1.086 255 L CA 2.044 57.060 54.840 0.293 0.000 0.760 255 L CB -0.876 41.390 42.059 0.343 0.000 0.910 255 L HN 0.006 nan 8.230 nan 0.000 0.437 256 T N -5.274 109.316 114.554 0.060 0.000 2.990 256 T HA 0.257 4.607 4.350 0.001 0.000 0.250 256 T C 1.465 176.150 174.700 -0.025 0.000 1.041 256 T CA 0.503 62.579 62.100 -0.040 0.000 1.010 256 T CB 0.884 69.601 68.868 -0.251 0.000 1.003 256 T HN 0.378 nan 8.240 nan 0.000 0.499 257 G N 1.365 110.142 108.800 -0.039 0.000 2.179 257 G HA2 -0.188 3.773 3.960 0.001 0.000 0.260 257 G HA3 -0.188 3.773 3.960 0.001 0.000 0.260 257 G C -0.002 174.531 174.900 -0.611 0.000 0.977 257 G CA 0.404 45.356 45.100 -0.246 0.000 0.641 257 G HN 0.801 nan 8.290 nan 0.000 0.533 258 H N -1.444 117.598 119.070 -0.047 0.000 2.990 258 H HA 0.709 5.266 4.556 0.001 0.000 0.343 258 H C -0.666 174.508 175.328 -0.257 0.000 1.270 258 H CA -0.644 55.322 56.048 -0.136 0.000 1.118 258 H CB 1.610 31.270 29.762 -0.170 0.000 1.861 258 H HN 0.157 nan 8.280 nan 0.000 0.544 259 L N 1.212 122.273 121.223 -0.269 0.000 2.431 259 L HA 0.253 4.593 4.340 0.001 0.000 0.266 259 L C -1.789 174.590 176.870 -0.818 0.000 0.978 259 L CA -1.905 52.504 54.840 -0.719 0.000 0.822 259 L CB 3.081 44.567 42.059 -0.955 0.000 1.310 259 L HN 0.302 nan 8.230 nan 0.000 0.409 260 P HA -0.153 nan 4.420 nan 0.000 0.218 260 P C 0.685 177.901 177.300 -0.140 0.000 1.148 260 P CA 1.401 64.237 63.100 -0.440 0.000 0.822 260 P CB 0.016 31.516 31.700 -0.334 0.000 0.784 261 W N 0.393 121.721 121.300 0.047 0.000 3.353 261 W HA 0.241 4.902 4.660 0.001 0.000 0.304 261 W C 1.296 177.898 176.519 0.139 0.000 1.273 261 W CA -0.145 57.291 57.345 0.153 0.000 1.773 261 W CB -1.489 27.951 29.460 -0.032 0.000 1.095 261 W HN 0.075 nan 8.180 nan 0.000 0.676 262 E N 0.478 120.647 120.200 -0.052 0.000 2.338 262 E HA -0.205 4.145 4.350 0.001 0.000 0.197 262 E C 0.682 177.308 176.600 0.044 0.000 1.007 262 E CA 1.440 57.832 56.400 -0.012 0.000 0.849 262 E CB -0.458 29.185 29.700 -0.096 0.000 0.774 262 E HN 0.190 nan 8.360 nan 0.000 0.506 263 D N 0.587 121.018 120.400 0.052 0.000 2.340 263 D HA 0.013 4.654 4.640 0.001 0.000 0.220 263 D C 0.098 176.383 176.300 -0.024 0.000 1.039 263 D CA 0.344 54.348 54.000 0.007 0.000 0.866 263 D CB 0.159 40.947 40.800 -0.019 0.000 0.913 263 D HN 0.086 nan 8.370 nan 0.000 0.523 264 N N 0.315 119.031 118.700 0.026 0.000 2.636 264 N HA 0.130 4.870 4.740 0.001 0.000 0.287 264 N C 0.681 176.250 175.510 0.098 0.000 1.817 264 N CA -0.050 52.967 53.050 -0.055 0.000 0.842 264 N CB 0.155 38.380 38.487 -0.437 0.000 1.353 264 N HN -0.051 nan 8.380 nan 0.000 0.500 265 L N -0.141 121.136 121.223 0.090 0.000 2.478 265 L HA 0.081 4.421 4.340 0.001 0.000 0.223 265 L C 1.609 178.500 176.870 0.035 0.000 1.140 265 L CA 0.734 55.628 54.840 0.091 0.000 0.842 265 L CB 0.063 42.160 42.059 0.063 0.000 0.953 265 L HN 0.100 nan 8.230 nan 0.000 0.452 266 K N -0.614 119.792 120.400 0.010 0.000 2.459 266 K HA -0.023 4.297 4.320 0.001 0.000 0.193 266 K C 0.178 176.762 176.600 -0.027 0.000 1.030 266 K CA 0.198 56.476 56.287 -0.014 0.000 1.026 266 K CB 0.152 32.640 32.500 -0.020 0.000 0.809 266 K HN 0.026 nan 8.250 nan 0.000 0.504 267 D N 0.752 121.148 120.400 -0.007 0.000 2.477 267 D HA 0.130 4.771 4.640 0.001 0.000 0.239 267 D C -2.128 174.167 176.300 -0.008 0.000 1.102 267 D CA -2.554 51.444 54.000 -0.003 0.000 0.901 267 D CB 1.563 42.371 40.800 0.014 0.000 1.026 267 D HN -0.169 nan 8.370 nan 0.000 0.515 268 P HA -0.121 nan 4.420 nan 0.000 0.217 268 P C 1.398 178.571 177.300 -0.212 0.000 1.150 268 P CA 0.712 63.606 63.100 -0.344 0.000 0.832 268 P CB 0.448 31.589 31.700 -0.931 0.000 0.787 269 K N -1.089 119.256 120.400 -0.091 0.000 2.057 269 K HA -0.190 4.131 4.320 0.001 0.000 0.207 269 K C 2.205 178.775 176.600 -0.050 0.000 1.049 269 K CA 1.584 57.864 56.287 -0.011 0.000 0.931 269 K CB -1.748 30.765 32.500 0.021 0.000 0.714 269 K HN 0.330 nan 8.250 nan 0.000 0.440 270 Y N 1.128 121.367 120.300 -0.102 0.000 2.128 270 Y HA -0.248 4.303 4.550 0.001 0.000 0.284 270 Y C 2.028 177.849 175.900 -0.131 0.000 1.154 270 Y CA 1.619 59.668 58.100 -0.084 0.000 1.149 270 Y CB -0.579 37.857 38.460 -0.040 0.000 0.976 270 Y HN -0.077 nan 8.280 nan 0.000 0.505 271 V N 1.604 121.373 119.914 -0.241 0.000 2.287 271 V HA -0.340 3.780 4.120 0.001 0.000 0.248 271 V C 2.605 178.226 176.094 -0.788 0.000 1.053 271 V CA 2.395 64.421 62.300 -0.457 0.000 1.027 271 V CB -0.912 30.782 31.823 -0.214 0.000 0.646 271 V HN 0.441 nan 8.190 nan 0.000 0.447 272 R N 0.172 120.179 120.500 -0.821 0.000 2.083 272 R HA -0.212 4.129 4.340 0.001 0.000 0.237 272 R C 2.023 178.039 176.300 -0.474 0.000 1.137 272 R CA 2.309 57.898 56.100 -0.851 0.000 0.951 272 R CB -0.435 29.577 30.300 -0.479 0.000 0.851 272 R HN 0.491 nan 8.270 nan 0.000 0.434 273 D N -0.282 119.901 120.400 -0.362 0.000 2.144 273 D HA -0.118 4.523 4.640 0.001 0.000 0.200 273 D C 1.863 177.968 176.300 -0.325 0.000 0.978 273 D CA 1.282 55.119 54.000 -0.272 0.000 0.833 273 D CB -0.274 40.410 40.800 -0.193 0.000 0.961 273 D HN 0.185 nan 8.370 nan 0.000 0.470 274 S N -0.059 115.364 115.700 -0.461 0.000 2.356 274 S HA -0.138 4.333 4.470 0.001 0.000 0.223 274 S C 1.746 176.219 174.600 -0.211 0.000 1.032 274 S CA 1.106 59.085 58.200 -0.367 0.000 1.005 274 S CB 0.046 63.010 63.200 -0.394 0.000 0.867 274 S HN 0.117 nan 8.310 nan 0.000 0.449 275 K N 0.311 120.446 120.400 -0.442 0.000 2.097 275 K HA 0.034 4.355 4.320 0.001 0.000 0.205 275 K C 2.012 178.565 176.600 -0.078 0.000 1.050 275 K CA 1.439 57.515 56.287 -0.353 0.000 0.938 275 K CB -0.277 31.889 32.500 -0.557 0.000 0.718 275 K HN 0.423 nan 8.250 nan 0.000 0.442 276 I N 0.680 121.171 120.570 -0.131 0.000 2.202 276 I HA -0.280 3.890 4.170 0.001 0.000 0.242 276 I C 2.693 178.778 176.117 -0.053 0.000 1.091 276 I CA 1.113 62.373 61.300 -0.067 0.000 1.368 276 I CB -0.181 37.766 38.000 -0.090 0.000 1.058 276 I HN 0.144 nan 8.210 nan 0.000 0.410 277 R N 0.211 120.634 120.500 -0.128 0.000 2.081 277 R HA -0.210 4.130 4.340 0.001 0.000 0.235 277 R C 2.284 178.510 176.300 -0.124 0.000 1.131 277 R CA 1.790 57.783 56.100 -0.178 0.000 0.960 277 R CB -0.263 29.842 30.300 -0.325 0.000 0.856 277 R HN 0.249 nan 8.270 nan 0.000 0.436 278 Y N 0.141 120.477 120.300 0.059 0.000 2.457 278 Y HA 0.023 4.574 4.550 0.001 0.000 0.292 278 Y C 2.427 178.407 175.900 0.134 0.000 1.125 278 Y CA 0.880 59.058 58.100 0.130 0.000 1.254 278 Y CB -0.210 38.393 38.460 0.238 0.000 1.012 278 Y HN 0.082 nan 8.280 nan 0.000 0.555 279 R N 0.160 120.798 120.500 0.229 0.000 2.075 279 R HA -0.130 4.211 4.340 0.001 0.000 0.226 279 R C 2.327 178.690 176.300 0.105 0.000 1.114 279 R CA 1.342 57.541 56.100 0.164 0.000 0.972 279 R CB -0.163 30.211 30.300 0.123 0.000 0.869 279 R HN 0.178 nan 8.270 nan 0.000 0.437 280 E N 0.473 120.714 120.200 0.068 0.000 2.153 280 E HA -0.133 4.218 4.350 0.001 0.000 0.194 280 E C -0.206 176.425 176.600 0.052 0.000 0.988 280 E CA 1.076 57.498 56.400 0.037 0.000 0.811 280 E CB -0.198 29.504 29.700 0.003 0.000 0.746 280 E HN 0.386 nan 8.360 nan 0.000 0.466 281 N N -0.559 118.193 118.700 0.087 0.000 2.690 281 N HA 0.263 5.003 4.740 0.001 0.000 0.255 281 N C 0.135 175.756 175.510 0.184 0.000 1.195 281 N CA -0.142 52.972 53.050 0.107 0.000 0.790 281 N CB 0.111 38.645 38.487 0.078 0.000 1.216 281 N HN 0.205 nan 8.380 nan 0.000 0.528 282 I N 0.926 121.592 120.570 0.161 0.000 2.394 282 I HA -0.155 4.016 4.170 0.001 0.000 0.251 282 I C 2.155 178.373 176.117 0.167 0.000 1.136 282 I CA 0.967 62.375 61.300 0.180 0.000 1.425 282 I CB 0.055 38.137 38.000 0.137 0.000 1.079 282 I HN 0.507 nan 8.210 nan 0.000 0.425 283 A N 0.760 123.660 122.820 0.133 0.000 1.933 283 A HA -0.234 4.086 4.320 0.001 0.000 0.218 283 A C 2.506 180.177 177.584 0.145 0.000 1.175 283 A CA 2.208 54.315 52.037 0.116 0.000 0.628 283 A CB -0.781 18.270 19.000 0.086 0.000 0.814 283 A HN 0.524 nan 8.150 nan 0.000 0.444 284 S N -0.561 115.250 115.700 0.185 0.000 2.406 284 S HA -0.080 4.390 4.470 0.001 0.000 0.228 284 S C 1.825 176.600 174.600 0.293 0.000 1.020 284 S CA 1.223 59.565 58.200 0.236 0.000 0.965 284 S CB -0.511 62.836 63.200 0.245 0.000 0.798 284 S HN 0.437 nan 8.310 nan 0.000 0.488 285 L N 1.031 122.425 121.223 0.285 0.000 2.056 285 L HA 0.107 4.447 4.340 0.001 0.000 0.207 285 L C 2.415 179.313 176.870 0.047 0.000 1.078 285 L CA 1.706 56.545 54.840 -0.002 0.000 0.749 285 L CB -0.676 41.430 42.059 0.080 0.000 0.901 285 L HN 0.201 nan 8.230 nan 0.000 0.433 286 M N -0.708 118.995 119.600 0.172 0.000 2.132 286 M HA -0.161 4.320 4.480 0.001 0.000 0.263 286 M C 1.888 178.351 176.300 0.272 0.000 1.065 286 M CA 1.379 56.849 55.300 0.283 0.000 1.122 286 M CB -1.365 31.338 32.600 0.173 0.000 1.365 286 M HN 0.267 nan 8.290 nan 0.000 0.411 287 D N 0.204 120.702 120.400 0.164 0.000 2.144 287 D HA -0.143 4.498 4.640 0.001 0.000 0.200 287 D C 2.020 178.373 176.300 0.089 0.000 0.978 287 D CA 1.151 55.229 54.000 0.129 0.000 0.833 287 D CB -0.134 40.733 40.800 0.110 0.000 0.961 287 D HN 0.245 nan 8.370 nan 0.000 0.470 288 K N 0.519 120.949 120.400 0.050 0.000 2.062 288 K HA -0.019 4.301 4.320 0.001 0.000 0.205 288 K C 1.891 178.415 176.600 -0.127 0.000 1.051 288 K CA 1.086 57.356 56.287 -0.029 0.000 0.941 288 K CB -0.358 32.101 32.500 -0.069 0.000 0.719 288 K HN 0.090 nan 8.250 nan 0.000 0.440 289 C N -0.250 118.934 119.300 -0.193 0.000 2.485 289 C HA 0.249 4.709 4.460 0.001 0.000 0.277 289 C C 0.276 174.892 174.990 -0.624 0.000 1.376 289 C CA -0.353 58.398 59.018 -0.444 0.000 1.759 289 C CB -0.723 26.670 27.740 -0.578 0.000 1.970 289 C HN 0.271 nan 8.230 nan 0.000 0.509 290 F N 0.850 120.792 119.950 -0.012 0.000 2.449 290 F HA 0.336 4.863 4.527 0.001 0.000 0.344 290 F C -1.821 173.983 175.800 0.007 0.000 1.180 290 F CA -2.009 55.995 58.000 0.007 0.000 1.209 290 F CB -0.042 38.968 39.000 0.017 0.000 1.440 290 F HN -0.013 nan 8.300 nan 0.000 0.526 291 P HA -0.147 nan 4.420 nan 0.000 0.220 291 P C 1.349 178.692 177.300 0.072 0.000 1.148 291 P CA 0.925 64.061 63.100 0.060 0.000 0.803 291 P CB 0.293 32.001 31.700 0.013 0.000 0.782 292 A N -0.171 122.701 122.820 0.086 0.000 2.291 292 A HA 0.464 4.784 4.320 0.001 0.000 0.220 292 A C 1.087 178.715 177.584 0.074 0.000 1.262 292 A CA 0.410 52.489 52.037 0.071 0.000 0.867 292 A CB -1.487 17.554 19.000 0.067 0.000 0.888 292 A HN 0.141 nan 8.150 nan 0.000 0.487 293 A N 0.455 123.328 122.820 0.089 0.000 2.745 293 A HA -0.191 4.129 4.320 0.001 0.000 0.296 293 A C 0.233 177.846 177.584 0.048 0.000 1.500 293 A CA 1.133 53.213 52.037 0.072 0.000 0.766 293 A CB -2.363 16.667 19.000 0.049 0.000 1.030 293 A HN 1.324 nan 8.150 nan 0.000 0.489 294 N N -0.992 117.746 118.700 0.063 0.000 2.644 294 N HA 0.541 5.281 4.740 0.001 0.000 0.313 294 N C -0.276 175.178 175.510 -0.092 0.000 1.863 294 N CA 0.342 53.401 53.050 0.014 0.000 0.918 294 N CB 0.160 38.677 38.487 0.050 0.000 1.320 294 N HN 1.008 nan 8.380 nan 0.000 0.490 295 A N 1.164 123.850 122.820 -0.224 0.000 2.409 295 A HA 0.535 4.855 4.320 0.001 0.000 0.262 295 A C -2.146 175.149 177.584 -0.481 0.000 1.113 295 A CA -0.965 50.657 52.037 -0.692 0.000 0.790 295 A CB -0.150 18.538 19.000 -0.520 0.000 1.046 295 A HN 0.272 nan 8.150 nan 0.000 0.496 296 P HA 0.201 nan 4.420 nan 0.000 0.271 296 P C 1.165 178.351 177.300 -0.191 0.000 1.233 296 P CA 0.252 63.195 63.100 -0.263 0.000 0.764 296 P CB 0.914 32.498 31.700 -0.193 0.000 0.825 297 G N 3.634 112.370 108.800 -0.108 0.000 2.475 297 G HA2 -0.276 3.684 3.960 0.001 0.000 0.220 297 G HA3 -0.276 3.684 3.960 0.001 0.000 0.220 297 G C 1.204 176.091 174.900 -0.021 0.000 1.125 297 G CA 0.428 45.494 45.100 -0.057 0.000 0.755 297 G HN 0.619 nan 8.290 nan 0.000 0.565 298 E N 0.777 120.970 120.200 -0.012 0.000 2.150 298 E HA -0.117 4.233 4.350 0.001 0.000 0.193 298 E C 2.342 178.979 176.600 0.061 0.000 0.985 298 E CA 0.653 57.071 56.400 0.030 0.000 0.814 298 E CB -0.394 29.322 29.700 0.027 0.000 0.752 298 E HN 0.373 nan 8.360 nan 0.000 0.466 299 I N 2.154 122.735 120.570 0.018 0.000 2.202 299 I HA -0.160 4.011 4.170 0.001 0.000 0.242 299 I C 2.715 178.903 176.117 0.117 0.000 1.091 299 I CA 1.267 62.600 61.300 0.054 0.000 1.368 299 I CB -1.586 36.428 38.000 0.023 0.000 1.058 299 I HN 0.146 nan 8.210 nan 0.000 0.410 300 A N 0.860 123.717 122.820 0.062 0.000 1.902 300 A HA -0.209 4.111 4.320 0.001 0.000 0.217 300 A C 2.376 180.009 177.584 0.082 0.000 1.181 300 A CA 1.534 53.616 52.037 0.075 0.000 0.623 300 A CB -0.507 18.514 19.000 0.035 0.000 0.818 300 A HN 0.345 nan 8.150 nan 0.000 0.443 301 K N -1.768 118.675 120.400 0.072 0.000 2.057 301 K HA -0.173 4.147 4.320 0.001 0.000 0.207 301 K C 1.985 178.631 176.600 0.077 0.000 1.049 301 K CA 1.745 58.068 56.287 0.061 0.000 0.931 301 K CB -0.393 32.139 32.500 0.052 0.000 0.714 301 K HN 0.624 nan 8.250 nan 0.000 0.440 302 Y N 1.312 121.614 120.300 0.003 0.000 2.145 302 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 302 Y C 2.142 178.039 175.900 -0.006 0.000 1.145 302 Y CA 1.532 59.632 58.100 -0.001 0.000 1.148 302 Y CB -0.012 38.450 38.460 0.003 0.000 0.981 302 Y HN -0.049 nan 8.280 nan 0.000 0.507 303 M N 0.294 120.000 119.600 0.177 0.000 2.117 303 M HA -0.191 4.290 4.480 0.001 0.000 0.262 303 M C 1.946 178.242 176.300 -0.007 0.000 1.065 303 M CA 1.523 56.877 55.300 0.090 0.000 1.114 303 M CB -1.090 31.606 32.600 0.159 0.000 1.361 303 M HN 0.337 nan 8.290 nan 0.000 0.408 304 E N -0.289 119.914 120.200 0.006 0.000 2.150 304 E HA -0.097 4.254 4.350 0.001 0.000 0.193 304 E C 2.007 178.571 176.600 -0.059 0.000 0.985 304 E CA 1.442 57.836 56.400 -0.011 0.000 0.814 304 E CB -0.299 29.405 29.700 0.007 0.000 0.752 304 E HN 0.492 nan 8.360 nan 0.000 0.466 305 T N 0.953 115.442 114.554 -0.108 0.000 2.812 305 T HA -0.058 4.292 4.350 0.001 0.000 0.264 305 T C 2.178 176.760 174.700 -0.195 0.000 1.042 305 T CA 0.869 62.881 62.100 -0.148 0.000 1.140 305 T CB -0.127 68.640 68.868 -0.168 0.000 0.870 305 T HN -0.033 nan 8.240 nan 0.000 0.445 306 V N 1.703 121.450 119.914 -0.278 0.000 2.515 306 V HA -0.113 4.008 4.120 0.001 0.000 0.250 306 V C 2.495 178.507 176.094 -0.137 0.000 1.058 306 V CA 1.375 63.520 62.300 -0.259 0.000 1.064 306 V CB -0.520 31.092 31.823 -0.351 0.000 0.675 306 V HN 0.431 nan 8.190 nan 0.000 0.461 307 K N 0.036 120.380 120.400 -0.093 0.000 2.147 307 K HA -0.133 4.187 4.320 0.001 0.000 0.205 307 K C 1.979 178.551 176.600 -0.046 0.000 1.049 307 K CA 1.382 57.644 56.287 -0.042 0.000 0.936 307 K CB -0.153 32.339 32.500 -0.013 0.000 0.722 307 K HN 0.410 nan 8.250 nan 0.000 0.446 308 L N 1.279 122.464 121.223 -0.063 0.000 2.465 308 L HA 0.020 4.360 4.340 0.001 0.000 0.224 308 L C 0.549 177.379 176.870 -0.066 0.000 1.145 308 L CA -0.007 54.798 54.840 -0.059 0.000 0.834 308 L CB -0.037 41.986 42.059 -0.062 0.000 0.944 308 L HN 0.138 nan 8.230 nan 0.000 0.451 309 L N 0.385 121.560 121.223 -0.079 0.000 2.367 309 L HA 0.079 4.420 4.340 0.001 0.000 0.275 309 L C 0.012 176.851 176.870 -0.051 0.000 1.129 309 L CA -0.240 54.551 54.840 -0.081 0.000 0.839 309 L CB 0.431 42.425 42.059 -0.109 0.000 1.133 309 L HN -0.014 nan 8.230 nan 0.000 0.453 310 D N 0.478 120.847 120.400 -0.051 0.000 2.354 310 D HA -0.008 4.633 4.640 0.001 0.000 0.247 310 D C 0.553 176.856 176.300 0.004 0.000 1.138 310 D CA -0.252 53.733 54.000 -0.025 0.000 0.958 310 D CB 0.761 41.536 40.800 -0.042 0.000 1.144 310 D HN 0.369 nan 8.370 nan 0.000 0.458 311 Y N 0.688 120.948 120.300 -0.067 0.000 2.165 311 Y HA -0.266 4.285 4.550 0.001 0.000 0.286 311 Y C 2.163 178.004 175.900 -0.099 0.000 1.155 311 Y CA 2.478 60.576 58.100 -0.004 0.000 1.164 311 Y CB -0.226 38.308 38.460 0.124 0.000 0.978 311 Y HN 0.431 nan 8.280 nan 0.000 0.513 312 T N -2.285 112.091 114.554 -0.296 0.000 3.086 312 T HA 0.085 4.436 4.350 0.001 0.000 0.250 312 T C 0.548 175.069 174.700 -0.299 0.000 1.074 312 T CA -0.192 61.472 62.100 -0.727 0.000 0.988 312 T CB -0.326 68.163 68.868 -0.632 0.000 0.988 312 T HN 0.364 nan 8.240 nan 0.000 0.530 313 E N 2.041 122.144 120.200 -0.163 0.000 2.384 313 E HA 0.103 4.453 4.350 0.001 0.000 0.266 313 E C -0.102 176.453 176.600 -0.075 0.000 1.012 313 E CA -0.348 55.996 56.400 -0.094 0.000 0.901 313 E CB 0.538 30.185 29.700 -0.089 0.000 0.967 313 E HN 0.327 nan 8.360 nan 0.000 0.435 314 K N 5.847 126.229 120.400 -0.031 0.000 2.349 314 K HA 0.206 4.527 4.320 0.001 0.000 0.288 314 K C -2.334 174.190 176.600 -0.126 0.000 1.058 314 K CA -1.663 54.618 56.287 -0.009 0.000 0.953 314 K CB 0.601 33.144 32.500 0.071 0.000 0.997 314 K HN 0.253 nan 8.250 nan 0.000 0.477 315 P HA 0.011 nan 4.420 nan 0.000 0.271 315 P C -0.789 176.194 177.300 -0.528 0.000 1.218 315 P CA -0.137 62.662 63.100 -0.501 0.000 0.780 315 P CB 0.519 31.739 31.700 -0.801 0.000 0.901 316 L N 3.353 124.386 121.223 -0.318 0.000 2.389 316 L HA 0.165 4.505 4.340 0.001 0.000 0.265 316 L C 0.878 177.677 176.870 -0.119 0.000 1.167 316 L CA -0.220 54.531 54.840 -0.148 0.000 1.045 316 L CB -0.539 41.475 42.059 -0.074 0.000 1.351 316 L HN 0.447 nan 8.230 nan 0.000 0.419 317 Y N 0.036 120.369 120.300 0.056 0.000 2.193 317 Y HA -0.294 4.257 4.550 0.001 0.000 0.285 317 Y C 2.350 178.287 175.900 0.062 0.000 1.166 317 Y CA 1.104 59.247 58.100 0.072 0.000 1.181 317 Y CB -0.060 38.461 38.460 0.102 0.000 0.976 317 Y HN 0.465 nan 8.280 nan 0.000 0.520 318 E N 0.264 120.580 120.200 0.194 0.000 2.106 318 E HA -0.184 4.167 4.350 0.001 0.000 0.192 318 E C 1.927 178.576 176.600 0.081 0.000 0.984 318 E CA 1.196 57.667 56.400 0.119 0.000 0.806 318 E CB -0.403 29.349 29.700 0.087 0.000 0.750 318 E HN 0.431 nan 8.360 nan 0.000 0.458 319 N N -0.368 118.365 118.700 0.054 0.000 2.188 319 N HA -0.099 4.641 4.740 0.001 0.000 0.184 319 N C 1.593 177.128 175.510 0.042 0.000 1.018 319 N CA 1.029 54.097 53.050 0.029 0.000 0.858 319 N CB -0.137 38.348 38.487 -0.003 0.000 0.989 319 N HN 0.157 nan 8.380 nan 0.000 0.426 320 L N -0.238 121.017 121.223 0.054 0.000 2.093 320 L HA -0.023 4.317 4.340 0.001 0.000 0.208 320 L C 2.599 179.563 176.870 0.155 0.000 1.085 320 L CA 0.831 55.733 54.840 0.105 0.000 0.755 320 L CB -0.287 41.839 42.059 0.112 0.000 0.904 320 L HN 0.188 nan 8.230 nan 0.000 0.435 321 R N -0.077 120.503 120.500 0.133 0.000 2.075 321 R HA -0.149 4.192 4.340 0.001 0.000 0.232 321 R C 1.912 178.260 176.300 0.081 0.000 1.126 321 R CA 1.499 57.665 56.100 0.110 0.000 0.963 321 R CB -0.265 30.096 30.300 0.100 0.000 0.858 321 R HN 0.360 nan 8.270 nan 0.000 0.435 322 D N 0.591 121.032 120.400 0.069 0.000 2.144 322 D HA -0.150 4.491 4.640 0.001 0.000 0.199 322 D C 1.888 178.220 176.300 0.053 0.000 0.984 322 D CA 1.081 55.111 54.000 0.051 0.000 0.834 322 D CB -0.147 40.677 40.800 0.040 0.000 0.955 322 D HN 0.239 nan 8.370 nan 0.000 0.465 323 I N 0.671 121.283 120.570 0.069 0.000 2.163 323 I HA -0.259 3.911 4.170 0.001 0.000 0.243 323 I C 2.416 178.576 176.117 0.073 0.000 1.085 323 I CA 0.882 62.228 61.300 0.076 0.000 1.347 323 I CB -0.154 37.912 38.000 0.110 0.000 1.044 323 I HN -0.025 nan 8.210 nan 0.000 0.408 324 L N -0.125 121.148 121.223 0.083 0.000 2.093 324 L HA -0.178 4.162 4.340 0.001 0.000 0.208 324 L C 2.462 179.356 176.870 0.040 0.000 1.085 324 L CA 1.045 55.918 54.840 0.055 0.000 0.755 324 L CB -0.484 41.606 42.059 0.052 0.000 0.904 324 L HN 0.271 nan 8.230 nan 0.000 0.435 325 L N -0.685 120.563 121.223 0.042 0.000 2.141 325 L HA -0.202 4.138 4.340 0.001 0.000 0.209 325 L C 2.654 179.539 176.870 0.026 0.000 1.094 325 L CA 1.097 55.956 54.840 0.032 0.000 0.763 325 L CB -0.395 41.683 42.059 0.032 0.000 0.908 325 L HN 0.336 nan 8.230 nan 0.000 0.437 326 Q N -0.424 119.393 119.800 0.027 0.000 2.119 326 Q HA -0.134 4.206 4.340 0.001 0.000 0.201 326 Q C 2.304 178.314 176.000 0.017 0.000 0.972 326 Q CA 1.312 57.128 55.803 0.021 0.000 0.847 326 Q CB -0.280 28.471 28.738 0.022 0.000 0.903 326 Q HN 0.610 nan 8.270 nan 0.000 0.433 327 G N 0.712 109.523 108.800 0.018 0.000 2.422 327 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 327 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 327 G C 1.369 176.277 174.900 0.013 0.000 1.146 327 G CA 0.408 45.515 45.100 0.012 0.000 0.769 327 G HN 0.176 nan 8.290 nan 0.000 0.547 328 L N -0.110 121.123 121.223 0.016 0.000 2.093 328 L HA 0.021 4.361 4.340 0.001 0.000 0.208 328 L C 2.797 179.675 176.870 0.013 0.000 1.085 328 L CA 1.275 56.124 54.840 0.015 0.000 0.755 328 L CB -0.249 41.819 42.059 0.016 0.000 0.904 328 L HN 0.181 nan 8.230 nan 0.000 0.435 329 K N 0.302 120.709 120.400 0.013 0.000 2.097 329 K HA -0.154 4.166 4.320 0.001 0.000 0.205 329 K C 2.130 178.736 176.600 0.009 0.000 1.050 329 K CA 1.172 57.466 56.287 0.011 0.000 0.938 329 K CB -0.035 32.471 32.500 0.011 0.000 0.718 329 K HN 0.266 nan 8.250 nan 0.000 0.442 330 A N 1.579 124.404 122.820 0.008 0.000 1.933 330 A HA -0.116 4.205 4.320 0.001 0.000 0.218 330 A C 1.914 179.502 177.584 0.007 0.000 1.175 330 A CA 1.536 53.576 52.037 0.006 0.000 0.628 330 A CB -0.630 18.372 19.000 0.002 0.000 0.814 330 A HN 0.553 nan 8.150 nan 0.000 0.444 331 I N -4.368 116.207 120.570 0.009 0.000 3.810 331 I HA 0.487 4.658 4.170 0.001 0.000 0.322 331 I C 1.126 177.249 176.117 0.011 0.000 1.288 331 I CA 0.513 61.820 61.300 0.012 0.000 1.143 331 I CB -0.299 37.711 38.000 0.016 0.000 1.012 331 I HN 0.305 nan 8.210 nan 0.000 0.423 332 G N 1.130 109.936 108.800 0.010 0.000 2.153 332 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 332 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 332 G C 0.261 175.167 174.900 0.009 0.000 0.994 332 G CA 0.509 45.614 45.100 0.009 0.000 0.698 332 G HN 0.617 nan 8.290 nan 0.000 0.521 333 S N -0.511 115.195 115.700 0.010 0.000 2.753 333 S HA 0.911 5.381 4.470 0.001 0.000 0.302 333 S C 0.106 174.712 174.600 0.010 0.000 1.104 333 S CA 0.431 58.636 58.200 0.009 0.000 0.968 333 S CB 1.144 64.350 63.200 0.009 0.000 1.278 333 S HN 1.072 nan 8.310 nan 0.000 0.549 334 K N 0.061 120.466 120.400 0.009 0.000 2.548 334 K HA 0.399 4.719 4.320 0.001 0.000 0.282 334 K C -2.026 174.581 176.600 0.011 0.000 1.006 334 K CA -0.849 55.444 56.287 0.011 0.000 0.892 334 K CB 0.610 33.116 32.500 0.010 0.000 1.499 334 K HN 0.361 nan 8.250 nan 0.000 0.433 335 D N 1.667 122.076 120.400 0.014 0.000 2.455 335 D HA 0.050 4.691 4.640 0.001 0.000 0.234 335 D C -0.377 175.933 176.300 0.016 0.000 1.224 335 D CA -0.149 53.861 54.000 0.016 0.000 0.999 335 D CB 0.298 41.110 40.800 0.019 0.000 1.072 335 D HN 0.559 nan 8.370 nan 0.000 0.514 336 D N 1.786 122.194 120.400 0.013 0.000 2.369 336 D HA 0.138 4.779 4.640 0.001 0.000 0.211 336 D C 1.513 177.822 176.300 0.015 0.000 1.077 336 D CA 0.161 54.169 54.000 0.012 0.000 0.842 336 D CB -0.228 40.576 40.800 0.007 0.000 0.947 336 D HN 0.409 nan 8.370 nan 0.000 0.509 337 G N -0.289 108.522 108.800 0.019 0.000 2.179 337 G HA2 -0.206 3.755 3.960 0.001 0.000 0.257 337 G HA3 -0.206 3.755 3.960 0.001 0.000 0.257 337 G C 0.429 175.331 174.900 0.003 0.000 1.010 337 G CA 0.510 45.627 45.100 0.027 0.000 0.736 337 G HN 0.847 nan 8.290 nan 0.000 0.513 338 K N 0.684 121.078 120.400 -0.010 0.000 2.267 338 K HA 0.760 5.080 4.320 0.001 0.000 0.282 338 K C 0.387 176.959 176.600 -0.047 0.000 1.078 338 K CA -0.420 55.851 56.287 -0.027 0.000 0.903 338 K CB 0.511 32.999 32.500 -0.020 0.000 1.111 338 K HN 0.652 nan 8.250 nan 0.000 0.475 339 L N 2.214 123.394 121.223 -0.072 0.000 2.278 339 L HA 0.314 4.654 4.340 0.001 0.000 0.287 339 L C 0.905 177.708 176.870 -0.110 0.000 1.072 339 L CA -0.465 54.303 54.840 -0.120 0.000 0.819 339 L CB 1.169 43.133 42.059 -0.158 0.000 1.176 339 L HN 0.857 nan 8.230 nan 0.000 0.435 340 D N 6.379 126.716 120.400 -0.104 0.000 2.563 340 D HA 0.533 5.174 4.640 0.001 0.000 0.222 340 D C 0.005 176.268 176.300 -0.063 0.000 1.145 340 D CA -0.203 53.760 54.000 -0.063 0.000 1.001 340 D CB -0.005 40.777 40.800 -0.031 0.000 1.049 340 D HN 0.400 nan 8.370 nan 0.000 0.515 341 L N 0.000 121.180 121.223 -0.072 0.000 2.949 341 L HA 0.000 4.340 4.340 0.001 0.000 0.249 341 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 341 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502