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 1ltd_1_B DATA FIRST_RESID 102 DATA SEQUENCE TKEDIARKEQ LKSLLPPLDN IINLYDFEYL ASQTLTKQAW AYYSSGANDE DATA SEQUENCE VTHRENHNAY HRIFFKPKIL VDVRKVDIST DMLGSHVDVP FYVSATALCK DATA SEQUENCE LGNPLEGEKD VARGCGQGVT KVPQMISTLA SCSPEEIIEA APSDKQIQWY DATA SEQUENCE QLYVNSDRKI TDDLVKNVEK LGVKALFVTV DAPSLGQREK DMKLKFSNXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSKFIDPSLT WKDIEELKKK TKLPIVIKGV DATA SEQUENCE QRTEDVIKAA EIGVSGVVLS NHGGRQLDFS RAPIEVLAET MPILEQRNLK DATA SEQUENCE DKLEVFVDGG VRRGTDVLKA LCLGAKGVGL GRPFLYANSC YGRNGVEKAI DATA SEQUENCE EILRDEIEMS MRLLGVTSIA ELKPDLLDLS TLKARTVGVP NDVLYNEVYE DATA SEQUENCE GPTLTEFEDA 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 102 T HA 0.000 nan 4.350 nan 0.000 0.228 102 T C 0.000 174.702 174.700 0.003 0.000 1.109 102 T CA 0.000 62.104 62.100 0.007 0.000 1.349 102 T CB 0.000 68.873 68.868 0.008 0.000 0.612 103 K N 0.703 121.103 120.400 0.001 0.000 2.927 103 K HA -0.316 4.004 4.320 -0.000 0.000 0.265 103 K C 1.194 177.791 176.600 -0.005 0.000 1.037 103 K CA 1.670 57.956 56.287 -0.002 0.000 0.783 103 K CB -0.813 31.686 32.500 -0.001 0.000 1.211 103 K HN 0.733 nan 8.250 nan 0.000 0.470 104 E N 0.729 120.925 120.200 -0.006 0.000 2.110 104 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 104 E C 1.383 177.974 176.600 -0.015 0.000 0.988 104 E CA 1.545 57.938 56.400 -0.011 0.000 0.804 104 E CB -0.130 29.564 29.700 -0.011 0.000 0.745 104 E HN 0.630 nan 8.360 nan 0.000 0.458 105 D N 0.842 121.235 120.400 -0.012 0.000 2.263 105 D HA -0.255 4.385 4.640 -0.000 0.000 0.193 105 D C 1.544 177.835 176.300 -0.015 0.000 1.013 105 D CA 1.285 55.278 54.000 -0.013 0.000 0.892 105 D CB -0.228 40.567 40.800 -0.008 0.000 0.909 105 D HN 0.176 nan 8.370 nan 0.000 0.449 106 I N 0.825 121.387 120.570 -0.013 0.000 2.233 106 I HA -0.076 4.094 4.170 -0.000 0.000 0.243 106 I C 2.667 178.774 176.117 -0.017 0.000 1.093 106 I CA 1.096 62.388 61.300 -0.013 0.000 1.380 106 I CB -1.531 36.463 38.000 -0.010 0.000 1.067 106 I HN 0.177 nan 8.210 nan 0.000 0.413 107 A N 0.868 123.676 122.820 -0.019 0.000 1.902 107 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 107 A C 2.485 180.050 177.584 -0.032 0.000 1.181 107 A CA 1.871 53.894 52.037 -0.023 0.000 0.623 107 A CB -0.643 18.344 19.000 -0.023 0.000 0.818 107 A HN 0.283 nan 8.150 nan 0.000 0.443 108 R N -0.279 120.200 120.500 -0.036 0.000 2.091 108 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 108 R C 1.837 178.111 176.300 -0.043 0.000 1.136 108 R CA 1.720 57.791 56.100 -0.048 0.000 0.959 108 R CB -0.120 30.155 30.300 -0.042 0.000 0.856 108 R HN 0.262 nan 8.270 nan 0.000 0.437 109 K N 0.408 120.789 120.400 -0.032 0.000 2.217 109 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 109 K C 1.720 178.302 176.600 -0.029 0.000 1.051 109 K CA 0.973 57.242 56.287 -0.030 0.000 0.952 109 K CB 0.034 32.521 32.500 -0.022 0.000 0.736 109 K HN 0.265 nan 8.250 nan 0.000 0.453 110 E N 0.836 121.021 120.200 -0.026 0.000 2.204 110 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 110 E C 1.900 178.483 176.600 -0.028 0.000 0.989 110 E CA 0.738 57.124 56.400 -0.022 0.000 0.824 110 E CB 0.035 29.725 29.700 -0.017 0.000 0.756 110 E HN 0.223 nan 8.360 nan 0.000 0.477 111 Q N 0.554 120.331 119.800 -0.040 0.000 1.990 111 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 111 Q C 2.578 178.545 176.000 -0.056 0.000 0.980 111 Q CA 1.135 56.907 55.803 -0.052 0.000 0.832 111 Q CB -0.512 28.180 28.738 -0.077 0.000 0.897 111 Q HN 0.456 nan 8.270 nan 0.000 0.427 112 L N -1.071 120.113 121.223 -0.065 0.000 2.240 112 L HA 0.200 4.540 4.340 -0.000 0.000 0.211 112 L C 1.265 178.094 176.870 -0.068 0.000 1.106 112 L CA 0.526 55.317 54.840 -0.082 0.000 0.793 112 L CB -0.335 41.670 42.059 -0.091 0.000 0.927 112 L HN -0.085 nan 8.230 nan 0.000 0.446 113 K N 1.360 121.732 120.400 -0.046 0.000 2.284 113 K HA 0.133 4.452 4.320 -0.000 0.000 0.287 113 K C 0.250 176.837 176.600 -0.022 0.000 1.081 113 K CA 0.490 56.757 56.287 -0.033 0.000 0.910 113 K CB 0.839 33.325 32.500 -0.024 0.000 1.088 113 K HN 0.287 nan 8.250 nan 0.000 0.478 114 S N 2.681 118.371 115.700 -0.017 0.000 3.017 114 S HA -0.169 4.301 4.470 -0.000 0.000 0.283 114 S C 0.777 175.380 174.600 0.005 0.000 1.304 114 S CA 1.325 59.525 58.200 -0.001 0.000 1.224 114 S CB -0.989 62.212 63.200 0.002 0.000 1.480 114 S HN 0.777 nan 8.310 nan 0.000 0.698 115 L N -0.043 121.177 121.223 -0.003 0.000 2.515 115 L HA 0.293 4.633 4.340 -0.000 0.000 0.223 115 L C 0.789 177.673 176.870 0.024 0.000 1.079 115 L CA 0.021 54.866 54.840 0.009 0.000 0.857 115 L CB -0.076 41.984 42.059 0.001 0.000 1.050 115 L HN 0.267 nan 8.230 nan 0.000 0.476 116 L N 3.000 124.230 121.223 0.012 0.000 2.593 116 L HA 0.006 4.346 4.340 -0.000 0.000 0.287 116 L C -1.637 175.321 176.870 0.147 0.000 1.243 116 L CA -1.031 53.851 54.840 0.070 0.000 0.890 116 L CB -0.428 41.616 42.059 -0.025 0.000 1.134 116 L HN -0.047 nan 8.230 nan 0.000 0.502 117 P HA 0.190 nan 4.420 nan 0.000 0.272 117 P C -2.580 174.829 177.300 0.181 0.000 1.230 117 P CA -1.378 61.807 63.100 0.142 0.000 0.788 117 P CB -0.279 31.478 31.700 0.096 0.000 0.949 118 P HA 0.148 nan 4.420 nan 0.000 0.268 118 P C 1.399 178.719 177.300 0.034 0.000 1.204 118 P CA -0.068 63.096 63.100 0.106 0.000 0.768 118 P CB 0.299 32.035 31.700 0.061 0.000 0.842 119 L N 1.677 122.893 121.223 -0.012 0.000 2.211 119 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 119 L C 1.284 178.094 176.870 -0.101 0.000 1.092 119 L CA 1.583 56.321 54.840 -0.170 0.000 0.767 119 L CB -0.484 41.517 42.059 -0.097 0.000 0.894 119 L HN 0.468 nan 8.230 nan 0.000 0.437 120 D N -0.527 119.849 120.400 -0.040 0.000 2.392 120 D HA -0.119 4.521 4.640 -0.000 0.000 0.228 120 D C 1.064 177.336 176.300 -0.046 0.000 1.003 120 D CA 0.879 54.860 54.000 -0.031 0.000 0.917 120 D CB -0.220 40.576 40.800 -0.007 0.000 0.890 120 D HN 0.590 nan 8.370 nan 0.000 0.532 121 N N -0.048 118.615 118.700 -0.063 0.000 2.187 121 N HA 0.054 4.794 4.740 -0.000 0.000 0.212 121 N C -0.225 175.215 175.510 -0.117 0.000 1.152 121 N CA -0.369 52.643 53.050 -0.064 0.000 0.872 121 N CB 1.033 39.501 38.487 -0.031 0.000 1.025 121 N HN -0.073 nan 8.380 nan 0.000 0.514 122 I N 1.827 122.281 120.570 -0.194 0.000 2.322 122 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 122 I C 1.245 177.212 176.117 -0.250 0.000 1.060 122 I CA -0.026 61.080 61.300 -0.324 0.000 1.309 122 I CB 0.458 38.098 38.000 -0.600 0.000 1.415 122 I HN 0.111 nan 8.210 nan 0.000 0.492 123 I N 5.910 126.364 120.570 -0.193 0.000 2.400 123 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 123 I C 0.972 177.005 176.117 -0.141 0.000 1.109 123 I CA 0.659 61.883 61.300 -0.128 0.000 1.425 123 I CB 0.128 38.081 38.000 -0.079 0.000 1.094 123 I HN 0.693 nan 8.210 nan 0.000 0.425 124 N N -1.040 117.551 118.700 -0.182 0.000 2.732 124 N HA 0.145 4.885 4.740 -0.000 0.000 0.259 124 N C -0.048 175.317 175.510 -0.242 0.000 1.402 124 N CA -0.700 52.249 53.050 -0.167 0.000 0.829 124 N CB 2.047 40.492 38.487 -0.070 0.000 1.495 124 N HN -0.255 nan 8.380 nan 0.000 0.511 125 L N 0.433 121.493 121.223 -0.272 0.000 2.261 125 L HA -0.086 4.254 4.340 -0.000 0.000 0.216 125 L C 1.663 178.404 176.870 -0.215 0.000 1.114 125 L CA 1.545 56.262 54.840 -0.205 0.000 0.777 125 L CB -1.173 40.686 42.059 -0.333 0.000 0.910 125 L HN 0.571 nan 8.230 nan 0.000 0.440 126 Y N -0.971 119.317 120.300 -0.020 0.000 2.352 126 Y HA -0.165 4.385 4.550 -0.000 0.000 0.292 126 Y C 2.373 178.284 175.900 0.019 0.000 1.136 126 Y CA 0.666 58.770 58.100 0.007 0.000 1.227 126 Y CB -0.655 37.794 38.460 -0.018 0.000 0.991 126 Y HN 0.237 nan 8.280 nan 0.000 0.545 127 D N -0.525 119.899 120.400 0.040 0.000 2.144 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 127 D C 1.834 178.157 176.300 0.039 0.000 0.978 127 D CA 1.123 55.127 54.000 0.006 0.000 0.833 127 D CB -0.301 40.391 40.800 -0.179 0.000 0.961 127 D HN 0.257 nan 8.370 nan 0.000 0.470 128 F N 1.432 121.441 119.950 0.098 0.000 2.171 128 F HA -0.074 4.452 4.527 -0.000 0.000 0.300 128 F C 2.476 178.335 175.800 0.099 0.000 1.090 128 F CA 0.733 58.811 58.000 0.129 0.000 1.293 128 F CB -0.483 38.597 39.000 0.134 0.000 1.013 128 F HN -0.011 nan 8.300 nan 0.000 0.486 129 E N -1.024 119.317 120.200 0.236 0.000 2.107 129 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 129 E C 2.211 178.800 176.600 -0.018 0.000 0.982 129 E CA 0.876 57.259 56.400 -0.028 0.000 0.809 129 E CB -0.348 29.397 29.700 0.075 0.000 0.756 129 E HN 0.464 nan 8.360 nan 0.000 0.459 130 Y N 0.780 121.073 120.300 -0.012 0.000 2.163 130 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 130 Y C 1.823 177.664 175.900 -0.097 0.000 1.136 130 Y CA 1.080 59.142 58.100 -0.062 0.000 1.147 130 Y CB -0.431 38.011 38.460 -0.029 0.000 0.987 130 Y HN 0.052 nan 8.280 nan 0.000 0.509 131 L N 0.941 122.004 121.223 -0.267 0.000 2.012 131 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 131 L C 2.746 179.470 176.870 -0.242 0.000 1.073 131 L CA 2.063 56.726 54.840 -0.294 0.000 0.748 131 L CB -1.863 40.221 42.059 0.042 0.000 0.891 131 L HN 0.417 nan 8.230 nan 0.000 0.431 132 A N -1.082 121.671 122.820 -0.113 0.000 2.019 132 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 132 A C 2.481 179.856 177.584 -0.349 0.000 1.164 132 A CA 1.791 53.784 52.037 -0.074 0.000 0.644 132 A CB -0.704 18.375 19.000 0.133 0.000 0.805 132 A HN 0.567 nan 8.150 nan 0.000 0.449 133 S N -1.166 114.099 115.700 -0.725 0.000 2.436 133 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 133 S C 1.714 175.802 174.600 -0.853 0.000 1.014 133 S CA 1.046 58.405 58.200 -1.401 0.000 0.950 133 S CB -0.223 62.098 63.200 -1.465 0.000 0.784 133 S HN 0.527 nan 8.310 nan 0.000 0.504 134 Q N 1.329 120.772 119.800 -0.594 0.000 2.269 134 Q HA 0.061 4.401 4.340 -0.000 0.000 0.201 134 Q C 2.229 178.063 176.000 -0.276 0.000 0.946 134 Q CA 1.800 57.352 55.803 -0.418 0.000 0.877 134 Q CB -0.539 27.939 28.738 -0.435 0.000 0.963 134 Q HN 0.925 nan 8.270 nan 0.000 0.472 135 T N -3.151 111.265 114.554 -0.230 0.000 3.026 135 T HA 0.222 4.572 4.350 -0.000 0.000 0.245 135 T C 1.089 175.747 174.700 -0.070 0.000 1.004 135 T CA -0.360 61.662 62.100 -0.130 0.000 1.069 135 T CB -0.056 68.748 68.868 -0.107 0.000 1.005 135 T HN -0.048 nan 8.240 nan 0.000 0.472 136 L N 3.767 124.976 121.223 -0.023 0.000 2.517 136 L HA 0.144 4.484 4.340 -0.000 0.000 0.294 136 L C 1.200 178.108 176.870 0.062 0.000 1.264 136 L CA 0.481 55.373 54.840 0.087 0.000 0.839 136 L CB -0.298 41.917 42.059 0.259 0.000 1.098 136 L HN 0.521 nan 8.230 nan 0.000 0.525 137 T N -0.983 113.616 114.554 0.075 0.000 2.918 137 T HA 0.096 4.445 4.350 -0.000 0.000 0.302 137 T C 1.090 175.847 174.700 0.094 0.000 1.045 137 T CA -0.663 61.468 62.100 0.052 0.000 1.114 137 T CB 1.054 69.939 68.868 0.028 0.000 0.965 137 T HN 0.532 nan 8.240 nan 0.000 0.540 138 K N 1.106 121.555 120.400 0.082 0.000 2.107 138 K HA -0.293 4.027 4.320 -0.000 0.000 0.211 138 K C 2.511 179.184 176.600 0.120 0.000 1.049 138 K CA 2.446 58.809 56.287 0.128 0.000 0.927 138 K CB -0.212 32.338 32.500 0.084 0.000 0.714 138 K HN 0.923 nan 8.250 nan 0.000 0.452 139 Q N -0.395 119.432 119.800 0.045 0.000 2.331 139 Q HA 0.067 4.406 4.340 -0.000 0.000 0.203 139 Q C 1.793 177.761 176.000 -0.054 0.000 0.944 139 Q CA 1.006 56.806 55.803 -0.005 0.000 0.892 139 Q CB 0.070 28.780 28.738 -0.046 0.000 0.983 139 Q HN 0.207 nan 8.270 nan 0.000 0.482 140 A N 1.406 124.197 122.820 -0.049 0.000 1.855 140 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 140 A C 1.881 179.377 177.584 -0.146 0.000 1.191 140 A CA 1.076 52.980 52.037 -0.222 0.000 0.613 140 A CB -1.562 17.413 19.000 -0.042 0.000 0.829 140 A HN 0.747 nan 8.150 nan 0.000 0.442 141 W N 0.802 122.081 121.300 -0.035 0.000 2.318 141 W HA -0.269 4.391 4.660 -0.000 0.000 0.313 141 W C 2.291 178.844 176.519 0.057 0.000 1.221 141 W CA 2.090 59.480 57.345 0.075 0.000 1.266 141 W CB -0.154 29.339 29.460 0.055 0.000 1.150 141 W HN 0.433 nan 8.180 nan 0.000 0.496 142 A N -0.508 122.289 122.820 -0.040 0.000 1.877 142 A HA -0.287 4.032 4.320 -0.000 0.000 0.216 142 A C 1.754 179.245 177.584 -0.154 0.000 1.186 142 A CA 1.728 53.683 52.037 -0.136 0.000 0.620 142 A CB -1.636 17.356 19.000 -0.014 0.000 0.822 142 A HN 0.540 nan 8.150 nan 0.000 0.443 143 Y N -1.364 118.784 120.300 -0.254 0.000 2.373 143 Y HA -0.115 4.435 4.550 -0.000 0.000 0.293 143 Y C 1.944 177.732 175.900 -0.187 0.000 1.129 143 Y CA 1.326 59.279 58.100 -0.245 0.000 1.226 143 Y CB -0.110 38.168 38.460 -0.302 0.000 1.000 143 Y HN 0.368 nan 8.280 nan 0.000 0.549 144 Y N -0.924 119.315 120.300 -0.102 0.000 2.269 144 Y HA -0.067 4.483 4.550 -0.000 0.000 0.294 144 Y C 2.896 178.623 175.900 -0.289 0.000 1.120 144 Y CA 0.904 58.899 58.100 -0.175 0.000 1.159 144 Y CB -1.125 37.344 38.460 0.016 0.000 1.024 144 Y HN 0.225 nan 8.280 nan 0.000 0.532 145 S N -1.072 114.466 115.700 -0.270 0.000 2.436 145 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 145 S C 1.195 175.558 174.600 -0.395 0.000 1.014 145 S CA 0.087 58.035 58.200 -0.419 0.000 0.950 145 S CB -0.667 61.917 63.200 -1.026 0.000 0.784 145 S HN 0.144 nan 8.310 nan 0.000 0.504 146 S N 1.278 116.762 115.700 -0.360 0.000 2.525 146 S HA 0.445 4.915 4.470 -0.000 0.000 0.282 146 S C 0.550 174.964 174.600 -0.311 0.000 1.324 146 S CA 0.452 58.482 58.200 -0.282 0.000 1.025 146 S CB 0.080 63.129 63.200 -0.251 0.000 0.820 146 S HN 0.862 nan 8.310 nan 0.000 0.514 147 G N -0.510 108.168 108.800 -0.202 0.000 2.733 147 G HA2 0.670 4.630 3.960 -0.000 0.000 0.288 147 G HA3 0.670 4.630 3.960 -0.000 0.000 0.288 147 G C -1.076 173.763 174.900 -0.102 0.000 1.373 147 G CA -0.427 44.572 45.100 -0.170 0.000 0.895 147 G HN 0.928 nan 8.290 nan 0.000 0.479 148 A N -0.000 122.774 122.820 -0.077 0.000 2.409 148 A HA 0.530 4.850 4.320 -0.000 0.000 0.262 148 A C 1.067 178.629 177.584 -0.036 0.000 1.113 148 A CA 0.724 52.727 52.037 -0.056 0.000 0.790 148 A CB -0.601 18.370 19.000 -0.049 0.000 1.046 148 A HN 1.099 nan 8.150 nan 0.000 0.496 149 N N 1.157 119.846 118.700 -0.018 0.000 1.866 149 N HA -0.262 4.478 4.740 -0.000 0.000 0.151 149 N C 0.309 175.822 175.510 0.005 0.000 0.464 149 N CA 2.275 55.329 53.050 0.006 0.000 1.302 149 N CB -0.716 37.788 38.487 0.028 0.000 1.343 149 N HN 0.783 nan 8.380 nan 0.000 0.418 150 D N 1.894 122.294 120.400 -0.000 0.000 2.339 150 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 150 D C -0.188 176.095 176.300 -0.028 0.000 1.050 150 D CA 0.495 54.495 54.000 0.000 0.000 0.856 150 D CB -0.003 40.814 40.800 0.028 0.000 0.922 150 D HN 0.455 nan 8.370 nan 0.000 0.518 151 E N -0.458 119.717 120.200 -0.042 0.000 2.722 151 E HA -0.209 4.140 4.350 -0.000 0.000 0.265 151 E C 1.527 178.080 176.600 -0.078 0.000 1.081 151 E CA 0.394 56.789 56.400 -0.008 0.000 0.781 151 E CB -2.002 27.742 29.700 0.072 0.000 1.372 151 E HN 0.318 nan 8.360 nan 0.000 0.423 152 V N -3.015 116.768 119.914 -0.219 0.000 2.548 152 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 152 V C 2.014 177.955 176.094 -0.256 0.000 1.055 152 V CA 2.133 64.271 62.300 -0.270 0.000 1.065 152 V CB -0.120 31.437 31.823 -0.443 0.000 0.681 152 V HN 0.244 nan 8.190 nan 0.000 0.462 153 T N 0.164 114.564 114.554 -0.256 0.000 2.777 153 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 153 T C 1.786 176.470 174.700 -0.026 0.000 1.040 153 T CA 2.008 64.023 62.100 -0.140 0.000 1.141 153 T CB -0.514 68.293 68.868 -0.102 0.000 0.868 153 T HN 0.832 nan 8.240 nan 0.000 0.444 154 H N 1.794 120.812 119.070 -0.087 0.000 2.319 154 H HA -0.028 4.528 4.556 -0.000 0.000 0.297 154 H C 2.295 177.611 175.328 -0.020 0.000 1.097 154 H CA 1.820 57.840 56.048 -0.046 0.000 1.285 154 H CB -0.076 29.655 29.762 -0.050 0.000 1.368 154 H HN 0.247 nan 8.280 nan 0.000 0.495 155 R N -0.558 119.802 120.500 -0.233 0.000 2.080 155 R HA -0.029 4.311 4.340 -0.000 0.000 0.222 155 R C 2.315 178.544 176.300 -0.119 0.000 1.107 155 R CA 0.978 56.930 56.100 -0.247 0.000 0.980 155 R CB -0.069 30.124 30.300 -0.179 0.000 0.879 155 R HN 0.307 nan 8.270 nan 0.000 0.439 156 E N 1.425 121.564 120.200 -0.102 0.000 2.171 156 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 156 E C 1.360 177.910 176.600 -0.084 0.000 0.997 156 E CA 1.475 57.823 56.400 -0.087 0.000 0.810 156 E CB -0.220 29.429 29.700 -0.085 0.000 0.738 156 E HN 0.164 nan 8.360 nan 0.000 0.467 157 N N -0.172 118.498 118.700 -0.049 0.000 2.061 157 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 157 N C 1.716 177.243 175.510 0.028 0.000 1.030 157 N CA 1.701 54.743 53.050 -0.013 0.000 0.856 157 N CB -0.724 37.799 38.487 0.060 0.000 1.023 157 N HN 0.408 nan 8.380 nan 0.000 0.424 158 H N 0.916 119.963 119.070 -0.039 0.000 2.307 158 H HA 0.132 4.688 4.556 -0.000 0.000 0.303 158 H C 1.426 176.687 175.328 -0.112 0.000 1.073 158 H CA 1.867 57.918 56.048 0.005 0.000 1.338 158 H CB -0.530 29.189 29.762 -0.071 0.000 1.389 158 H HN 0.300 nan 8.280 nan 0.000 0.503 159 N N -0.119 118.403 118.700 -0.296 0.000 2.272 159 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 159 N C 1.803 177.141 175.510 -0.287 0.000 1.014 159 N CA 0.688 53.502 53.050 -0.392 0.000 0.870 159 N CB -0.087 38.290 38.487 -0.183 0.000 0.975 159 N HN 0.439 nan 8.380 nan 0.000 0.433 160 A N 0.145 122.817 122.820 -0.247 0.000 2.067 160 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 160 A C 1.352 178.758 177.584 -0.297 0.000 1.158 160 A CA 0.820 52.715 52.037 -0.236 0.000 0.661 160 A CB -0.598 18.244 19.000 -0.263 0.000 0.801 160 A HN 0.311 nan 8.150 nan 0.000 0.452 161 Y N -0.663 119.529 120.300 -0.179 0.000 2.403 161 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 161 Y C 2.199 178.066 175.900 -0.055 0.000 1.143 161 Y CA 1.617 59.639 58.100 -0.131 0.000 1.257 161 Y CB -0.287 38.086 38.460 -0.146 0.000 0.984 161 Y HN 0.455 nan 8.280 nan 0.000 0.550 162 H N -1.466 117.511 119.070 -0.156 0.000 2.548 162 H HA 0.113 4.669 4.556 -0.000 0.000 0.265 162 H C 1.718 176.991 175.328 -0.093 0.000 0.969 162 H CA 0.315 56.253 56.048 -0.184 0.000 1.155 162 H CB 0.075 29.739 29.762 -0.163 0.000 1.394 162 H HN 0.028 nan 8.280 nan 0.000 0.570 163 R N 0.071 120.604 120.500 0.056 0.000 2.328 163 R HA 0.226 4.566 4.340 -0.000 0.000 0.200 163 R C -0.377 175.980 176.300 0.095 0.000 0.983 163 R CA 0.234 56.382 56.100 0.080 0.000 1.062 163 R CB 0.025 30.335 30.300 0.017 0.000 0.956 163 R HN 0.155 nan 8.270 nan 0.000 0.479 164 I N 0.177 120.753 120.570 0.010 0.000 2.499 164 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 164 I C -1.023 174.980 176.117 -0.190 0.000 1.048 164 I CA -0.721 60.568 61.300 -0.018 0.000 1.062 164 I CB 1.775 39.732 38.000 -0.070 0.000 1.238 164 I HN -0.184 nan 8.210 nan 0.000 0.426 165 F N 4.703 124.521 119.950 -0.220 0.000 2.561 165 F HA 0.581 5.108 4.527 -0.000 0.000 0.321 165 F C -0.187 175.484 175.800 -0.214 0.000 1.065 165 F CA -0.587 57.244 58.000 -0.281 0.000 0.934 165 F CB 1.551 40.479 39.000 -0.119 0.000 1.215 165 F HN 0.097 nan 8.300 nan 0.000 0.471 166 F N 0.876 120.921 119.950 0.160 0.000 2.370 166 F HA 0.452 4.979 4.527 -0.000 0.000 0.324 166 F C 0.127 175.988 175.800 0.101 0.000 1.116 166 F CA -0.918 57.140 58.000 0.097 0.000 1.123 166 F CB 0.787 39.821 39.000 0.057 0.000 1.238 166 F HN 0.159 nan 8.300 nan 0.000 0.536 167 K N 2.418 122.995 120.400 0.295 0.000 2.562 167 K HA 0.347 4.667 4.320 -0.000 0.000 0.206 167 K C -2.622 174.050 176.600 0.120 0.000 1.033 167 K CA -1.616 54.773 56.287 0.170 0.000 1.029 167 K CB 0.810 33.382 32.500 0.120 0.000 1.393 167 K HN 0.233 nan 8.250 nan 0.000 0.539 168 P HA 0.066 nan 4.420 nan 0.000 0.272 168 P C -0.881 176.432 177.300 0.022 0.000 1.240 168 P CA -0.420 62.696 63.100 0.027 0.000 0.791 168 P CB 0.674 32.378 31.700 0.006 0.000 0.978 169 K N 1.164 121.566 120.400 0.002 0.000 2.244 169 K HA 0.495 4.815 4.320 -0.000 0.000 0.260 169 K C -0.159 176.440 176.600 -0.002 0.000 0.951 169 K CA -0.793 55.497 56.287 0.005 0.000 0.826 169 K CB 1.012 33.514 32.500 0.003 0.000 1.108 169 K HN 0.330 nan 8.250 nan 0.000 0.433 170 I N -0.643 119.929 120.570 0.004 0.000 2.793 170 I HA 0.337 4.507 4.170 -0.000 0.000 0.313 170 I C 0.261 176.379 176.117 0.002 0.000 0.998 170 I CA -0.696 60.605 61.300 0.002 0.000 1.140 170 I CB 0.430 38.433 38.000 0.006 0.000 1.327 170 I HN 0.671 nan 8.210 nan 0.000 0.491 171 L N 1.096 122.319 121.223 0.000 0.000 3.634 171 L HA -0.136 4.204 4.340 -0.000 0.000 0.423 171 L C -0.826 176.045 176.870 0.000 0.000 1.253 171 L CA -0.096 54.745 54.840 0.001 0.000 0.885 171 L CB -1.767 40.293 42.059 0.003 0.000 1.789 171 L HN 0.549 nan 8.230 nan 0.000 0.904 172 V N -0.487 119.426 119.914 -0.002 0.000 2.417 172 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 172 V C 0.423 176.516 176.094 -0.003 0.000 1.024 172 V CA -0.539 61.760 62.300 -0.002 0.000 0.861 172 V CB 1.935 33.755 31.823 -0.004 0.000 0.985 172 V HN 0.158 nan 8.190 nan 0.000 0.436 173 D N 4.060 124.459 120.400 -0.001 0.000 2.401 173 D HA 0.136 4.776 4.640 -0.000 0.000 0.254 173 D C 0.336 176.635 176.300 -0.003 0.000 1.192 173 D CA 0.195 54.194 54.000 -0.001 0.000 0.885 173 D CB 1.442 42.242 40.800 0.000 0.000 1.147 173 D HN 0.463 nan 8.370 nan 0.000 0.478 174 V N 2.749 122.661 119.914 -0.004 0.000 2.771 174 V HA 0.318 4.438 4.120 -0.000 0.000 0.355 174 V C 1.502 177.594 176.094 -0.004 0.000 1.289 174 V CA -0.727 61.570 62.300 -0.006 0.000 1.231 174 V CB 0.327 32.143 31.823 -0.012 0.000 1.396 174 V HN 0.482 nan 8.190 nan 0.000 0.628 175 R N 1.440 121.939 120.500 -0.001 0.000 2.115 175 R HA 0.130 4.470 4.340 -0.000 0.000 0.226 175 R C 0.517 176.818 176.300 0.002 0.000 1.100 175 R CA 0.930 57.030 56.100 0.000 0.000 0.980 175 R CB 0.274 30.575 30.300 0.001 0.000 0.875 175 R HN 0.534 nan 8.270 nan 0.000 0.445 176 K N 0.693 121.095 120.400 0.003 0.000 2.323 176 K HA 0.355 4.675 4.320 -0.000 0.000 0.259 176 K C -1.635 174.969 176.600 0.006 0.000 0.947 176 K CA -0.490 55.801 56.287 0.006 0.000 0.819 176 K CB 2.648 35.153 32.500 0.007 0.000 1.109 176 K HN -0.150 nan 8.250 nan 0.000 0.429 177 V N 2.438 122.357 119.914 0.008 0.000 2.789 177 V HA 0.242 4.362 4.120 -0.000 0.000 0.311 177 V C -1.496 174.608 176.094 0.016 0.000 1.073 177 V CA -0.680 61.625 62.300 0.009 0.000 0.921 177 V CB 2.220 34.045 31.823 0.003 0.000 1.009 177 V HN 0.788 nan 8.190 nan 0.000 0.426 178 D N 3.880 124.293 120.400 0.021 0.000 2.481 178 D HA 0.395 5.035 4.640 -0.000 0.000 0.246 178 D C 0.374 176.692 176.300 0.030 0.000 1.109 178 D CA -0.459 53.559 54.000 0.030 0.000 0.845 178 D CB 1.436 42.257 40.800 0.036 0.000 1.160 178 D HN 0.513 nan 8.370 nan 0.000 0.534 179 I N 1.158 121.745 120.570 0.028 0.000 3.889 179 I HA 0.290 4.460 4.170 -0.000 0.000 0.332 179 I C 0.100 176.218 176.117 0.002 0.000 1.493 179 I CA -0.587 60.729 61.300 0.025 0.000 1.158 179 I CB -0.072 37.953 38.000 0.041 0.000 1.117 179 I HN 0.175 nan 8.210 nan 0.000 0.411 180 S N 0.105 115.802 115.700 -0.006 0.000 2.632 180 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 180 S C 0.069 174.615 174.600 -0.089 0.000 1.260 180 S CA -0.294 57.850 58.200 -0.092 0.000 1.010 180 S CB 2.244 65.394 63.200 -0.082 0.000 0.965 180 S HN 0.365 nan 8.310 nan 0.000 0.534 181 T N -0.118 114.332 114.554 -0.174 0.000 2.731 181 T HA 0.531 4.881 4.350 -0.000 0.000 0.300 181 T C -2.424 172.199 174.700 -0.128 0.000 1.283 181 T CA -0.624 61.438 62.100 -0.065 0.000 1.005 181 T CB 1.296 70.162 68.868 -0.003 0.000 1.420 181 T HN 0.942 nan 8.240 nan 0.000 0.503 182 D N 0.341 120.746 120.400 0.008 0.000 2.481 182 D HA 0.660 5.300 4.640 -0.000 0.000 0.244 182 D C -0.934 175.443 176.300 0.129 0.000 1.057 182 D CA -0.652 53.385 54.000 0.061 0.000 0.848 182 D CB 1.400 42.275 40.800 0.124 0.000 1.388 182 D HN 0.370 nan 8.370 nan 0.000 0.475 183 M N 2.159 121.887 119.600 0.214 0.000 2.259 183 M HA 0.324 4.804 4.480 -0.000 0.000 0.304 183 M C -1.083 175.414 176.300 0.328 0.000 1.019 183 M CA -0.987 54.525 55.300 0.354 0.000 0.922 183 M CB 1.906 34.867 32.600 0.602 0.000 1.600 183 M HN 0.493 nan 8.290 nan 0.000 0.433 184 L N 3.870 125.244 121.223 0.252 0.000 3.601 184 L HA -0.254 4.086 4.340 -0.000 0.000 0.469 184 L C 0.791 177.738 176.870 0.128 0.000 1.294 184 L CA 1.910 56.837 54.840 0.145 0.000 0.829 184 L CB -1.614 40.467 42.059 0.038 0.000 1.628 184 L HN 1.159 nan 8.230 nan 0.000 0.868 185 G N -1.722 107.149 108.800 0.119 0.000 4.365 185 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.214 185 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.214 185 G C 0.341 175.317 174.900 0.126 0.000 1.450 185 G CA 0.512 45.673 45.100 0.103 0.000 0.937 185 G HN 1.418 nan 8.290 nan 0.000 0.625 186 S N 2.287 118.080 115.700 0.154 0.000 2.584 186 S HA 0.469 4.939 4.470 -0.000 0.000 0.270 186 S C 0.151 174.852 174.600 0.169 0.000 1.346 186 S CA 0.090 58.380 58.200 0.150 0.000 1.018 186 S CB 1.216 64.500 63.200 0.139 0.000 0.899 186 S HN 0.865 nan 8.310 nan 0.000 0.542 187 H N 0.776 119.881 119.070 0.058 0.000 2.580 187 H HA 0.492 5.048 4.556 -0.000 0.000 0.322 187 H C -1.194 174.151 175.328 0.028 0.000 1.082 187 H CA -0.432 55.643 56.048 0.045 0.000 1.383 187 H CB 0.730 30.508 29.762 0.027 0.000 1.450 187 H HN 0.422 nan 8.280 nan 0.000 0.505 188 V N 5.314 124.985 119.914 -0.404 0.000 2.628 188 V HA 0.025 4.145 4.120 -0.000 0.000 0.306 188 V C 0.823 176.675 176.094 -0.403 0.000 1.045 188 V CA -0.790 61.345 62.300 -0.274 0.000 0.905 188 V CB 1.859 33.607 31.823 -0.124 0.000 0.997 188 V HN 0.813 nan 8.190 nan 0.000 0.436 189 D N 1.466 121.723 120.400 -0.237 0.000 2.123 189 D HA -0.082 4.557 4.640 -0.000 0.000 0.196 189 D C 0.535 176.726 176.300 -0.182 0.000 0.992 189 D CA 1.775 55.669 54.000 -0.177 0.000 0.833 189 D CB 0.177 40.895 40.800 -0.136 0.000 0.954 189 D HN 0.526 nan 8.370 nan 0.000 0.455 190 V N -3.460 116.300 119.914 -0.257 0.000 3.114 190 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 190 V C -2.612 173.328 176.094 -0.257 0.000 1.168 190 V CA -1.676 60.464 62.300 -0.267 0.000 1.015 190 V CB 2.165 33.685 31.823 -0.505 0.000 1.050 190 V HN -0.273 nan 8.190 nan 0.000 0.433 191 P HA 0.289 nan 4.420 nan 0.000 0.254 191 P C -0.528 176.897 177.300 0.210 0.000 1.494 191 P CA 0.125 63.271 63.100 0.078 0.000 0.961 191 P CB -0.540 31.225 31.700 0.108 0.000 1.493 192 F N -0.569 119.454 119.950 0.122 0.000 2.679 192 F HA 0.820 5.347 4.527 -0.000 0.000 0.341 192 F C -0.867 175.039 175.800 0.178 0.000 1.095 192 F CA -1.944 56.111 58.000 0.091 0.000 1.004 192 F CB 0.809 39.834 39.000 0.041 0.000 1.388 192 F HN -0.160 nan 8.300 nan 0.000 0.505 193 Y N -1.784 118.788 120.300 0.453 0.000 2.624 193 Y HA 0.672 5.222 4.550 -0.000 0.000 0.334 193 Y C -1.739 174.299 175.900 0.231 0.000 1.155 193 Y CA -2.250 55.957 58.100 0.178 0.000 1.046 193 Y CB 0.372 38.895 38.460 0.106 0.000 1.316 193 Y HN 0.578 nan 8.280 nan 0.000 0.457 194 V N 2.362 122.405 119.914 0.215 0.000 2.555 194 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 194 V C 0.490 176.767 176.094 0.304 0.000 1.044 194 V CA 0.083 62.496 62.300 0.189 0.000 1.026 194 V CB 0.914 32.657 31.823 -0.133 0.000 0.981 194 V HN 0.885 nan 8.190 nan 0.000 0.480 195 S N 2.724 118.577 115.700 0.256 0.000 2.730 195 S HA 0.785 5.255 4.470 -0.000 0.000 0.284 195 S C 0.050 174.651 174.600 0.001 0.000 1.153 195 S CA -0.154 58.160 58.200 0.191 0.000 0.995 195 S CB 1.390 64.673 63.200 0.139 0.000 1.058 195 S HN 1.083 nan 8.310 nan 0.000 0.552 196 A N 1.634 124.394 122.820 -0.100 0.000 2.289 196 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 196 A C -0.194 177.324 177.584 -0.110 0.000 1.208 196 A CA -0.288 51.669 52.037 -0.133 0.000 0.845 196 A CB 0.204 19.080 19.000 -0.206 0.000 1.125 196 A HN 0.630 nan 8.150 nan 0.000 0.517 197 T N 2.825 117.333 114.554 -0.077 0.000 2.770 197 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 197 T C 0.621 175.345 174.700 0.041 0.000 0.997 197 T CA 0.259 62.335 62.100 -0.039 0.000 0.949 197 T CB 0.741 69.551 68.868 -0.097 0.000 0.941 197 T HN 1.052 nan 8.240 nan 0.000 0.457 198 A N 3.400 126.290 122.820 0.117 0.000 2.492 198 A HA 0.411 4.731 4.320 -0.000 0.000 0.236 198 A C 1.077 178.794 177.584 0.222 0.000 1.078 198 A CA -0.188 51.947 52.037 0.164 0.000 0.773 198 A CB -0.469 18.659 19.000 0.212 0.000 1.023 198 A HN 1.116 nan 8.150 nan 0.000 0.504 199 L N -0.125 121.173 121.223 0.126 0.000 3.742 199 L HA -0.296 4.044 4.340 -0.000 0.000 0.431 199 L C 1.335 178.320 176.870 0.192 0.000 1.220 199 L CA 0.163 55.064 54.840 0.101 0.000 0.863 199 L CB -2.597 39.439 42.059 -0.039 0.000 1.751 199 L HN 0.801 nan 8.230 nan 0.000 0.922 200 C N -0.703 118.685 119.300 0.146 0.000 2.402 200 C HA -0.161 4.299 4.460 -0.000 0.000 0.301 200 C C 2.430 177.503 174.990 0.139 0.000 1.455 200 C CA 1.236 60.327 59.018 0.121 0.000 1.787 200 C CB -0.956 26.796 27.740 0.019 0.000 1.726 200 C HN 0.537 nan 8.230 nan 0.000 0.565 201 K N 0.142 120.610 120.400 0.113 0.000 2.400 201 K HA 0.132 4.451 4.320 -0.000 0.000 0.194 201 K C 1.609 178.268 176.600 0.098 0.000 1.033 201 K CA 0.385 56.721 56.287 0.082 0.000 1.021 201 K CB -0.015 32.511 32.500 0.043 0.000 0.808 201 K HN 0.502 nan 8.250 nan 0.000 0.505 202 L N -0.478 120.823 121.223 0.131 0.000 2.131 202 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 202 L C 2.229 179.191 176.870 0.153 0.000 1.092 202 L CA 1.479 56.359 54.840 0.068 0.000 0.759 202 L CB -0.253 41.760 42.059 -0.076 0.000 0.903 202 L HN 0.270 nan 8.230 nan 0.000 0.435 203 G N -1.688 107.309 108.800 0.328 0.000 2.576 203 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.210 203 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.210 203 G C 0.614 175.612 174.900 0.163 0.000 1.143 203 G CA -0.079 45.213 45.100 0.320 0.000 0.819 203 G HN 0.198 nan 8.290 nan 0.000 0.534 204 N N 0.734 119.507 118.700 0.123 0.000 2.800 204 N HA 0.273 5.013 4.740 -0.000 0.000 0.240 204 N C -1.699 173.841 175.510 0.051 0.000 1.096 204 N CA -1.988 51.099 53.050 0.063 0.000 0.877 204 N CB 2.313 40.822 38.487 0.036 0.000 1.138 204 N HN -0.023 nan 8.380 nan 0.000 0.509 205 P HA -0.096 nan 4.420 nan 0.000 0.215 205 P C 1.516 178.829 177.300 0.021 0.000 1.157 205 P CA 0.827 63.946 63.100 0.032 0.000 0.859 205 P CB 0.648 32.363 31.700 0.024 0.000 0.786 206 L N -0.637 120.596 121.223 0.016 0.000 2.141 206 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 206 L C 2.062 178.938 176.870 0.011 0.000 1.094 206 L CA 1.428 56.275 54.840 0.011 0.000 0.763 206 L CB -0.694 41.369 42.059 0.007 0.000 0.908 206 L HN -0.017 nan 8.230 nan 0.000 0.437 207 E N -0.685 119.522 120.200 0.012 0.000 2.572 207 E HA 0.192 4.542 4.350 -0.000 0.000 0.220 207 E C 1.215 177.820 176.600 0.008 0.000 0.945 207 E CA 0.611 57.015 56.400 0.008 0.000 1.070 207 E CB 0.622 30.324 29.700 0.003 0.000 1.090 207 E HN 0.310 nan 8.360 nan 0.000 0.506 208 G N 3.448 112.258 108.800 0.016 0.000 2.632 208 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.322 208 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.322 208 G C 0.569 175.471 174.900 0.004 0.000 1.326 208 G CA 0.771 45.883 45.100 0.020 0.000 0.986 208 G HN 0.299 nan 8.290 nan 0.000 0.541 209 E N 1.138 121.340 120.200 0.003 0.000 2.416 209 E HA 0.107 4.457 4.350 -0.000 0.000 0.189 209 E C 1.729 178.316 176.600 -0.022 0.000 1.091 209 E CA 0.694 57.084 56.400 -0.016 0.000 0.889 209 E CB 0.097 29.791 29.700 -0.010 0.000 1.015 209 E HN 0.682 nan 8.360 nan 0.000 0.479 210 K N 0.787 121.179 120.400 -0.014 0.000 2.099 210 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 210 K C 1.231 177.813 176.600 -0.030 0.000 1.047 210 K CA 0.758 57.035 56.287 -0.018 0.000 0.963 210 K CB 0.077 32.572 32.500 -0.008 0.000 0.759 210 K HN -0.024 nan 8.250 nan 0.000 0.451 211 D N 1.084 121.469 120.400 -0.027 0.000 2.182 211 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 211 D C 1.815 178.080 176.300 -0.058 0.000 0.986 211 D CA 0.683 54.663 54.000 -0.033 0.000 0.847 211 D CB -0.015 40.772 40.800 -0.022 0.000 0.942 211 D HN -0.101 nan 8.370 nan 0.000 0.467 212 V N 0.678 120.549 119.914 -0.071 0.000 2.358 212 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 212 V C 2.450 178.469 176.094 -0.124 0.000 1.047 212 V CA 1.668 63.900 62.300 -0.112 0.000 1.035 212 V CB -0.723 31.031 31.823 -0.116 0.000 0.658 212 V HN 0.202 nan 8.190 nan 0.000 0.452 213 A N -0.015 122.748 122.820 -0.096 0.000 1.933 213 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 213 A C 2.390 179.922 177.584 -0.087 0.000 1.175 213 A CA 1.716 53.697 52.037 -0.095 0.000 0.628 213 A CB -0.448 18.513 19.000 -0.066 0.000 0.814 213 A HN 0.507 nan 8.150 nan 0.000 0.444 214 R N -1.000 119.459 120.500 -0.068 0.000 2.066 214 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 214 R C 2.455 178.714 176.300 -0.069 0.000 1.131 214 R CA 1.187 57.254 56.100 -0.056 0.000 0.955 214 R CB -0.731 29.547 30.300 -0.038 0.000 0.851 214 R HN 0.519 nan 8.270 nan 0.000 0.432 215 G N 0.662 109.412 108.800 -0.083 0.000 2.442 215 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 215 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 215 G C 1.403 176.227 174.900 -0.126 0.000 1.141 215 G CA 0.992 46.035 45.100 -0.095 0.000 0.763 215 G HN 0.368 nan 8.290 nan 0.000 0.554 216 C N 0.375 119.578 119.300 -0.160 0.000 2.456 216 C HA 0.314 4.774 4.460 -0.000 0.000 0.279 216 C C 2.686 177.591 174.990 -0.142 0.000 1.427 216 C CA 0.409 59.317 59.018 -0.184 0.000 1.778 216 C CB -0.670 26.933 27.740 -0.228 0.000 1.842 216 C HN 0.503 nan 8.230 nan 0.000 0.531 217 G N 0.039 108.774 108.800 -0.108 0.000 3.104 217 G HA2 0.064 4.024 3.960 -0.000 0.000 0.237 217 G HA3 0.064 4.024 3.960 -0.000 0.000 0.237 217 G C 1.387 176.252 174.900 -0.058 0.000 1.035 217 G CA 0.379 45.428 45.100 -0.084 0.000 0.844 217 G HN 0.668 nan 8.290 nan 0.000 0.531 218 Q N 0.219 119.988 119.800 -0.051 0.000 2.369 218 Q HA 0.252 4.592 4.340 -0.000 0.000 0.206 218 Q C 1.227 177.212 176.000 -0.024 0.000 0.963 218 Q CA 0.958 56.741 55.803 -0.033 0.000 0.894 218 Q CB 0.072 28.794 28.738 -0.027 0.000 0.965 218 Q HN 0.240 nan 8.270 nan 0.000 0.475 219 G N -0.003 108.781 108.800 -0.026 0.000 2.795 219 G HA2 0.332 4.292 3.960 -0.000 0.000 0.267 219 G HA3 0.332 4.292 3.960 -0.000 0.000 0.267 219 G C 0.618 175.508 174.900 -0.017 0.000 1.362 219 G CA -0.205 44.886 45.100 -0.014 0.000 1.048 219 G HN 0.014 nan 8.290 nan 0.000 0.547 220 V N 0.016 119.925 119.914 -0.008 0.000 2.295 220 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 220 V C 1.672 177.755 176.094 -0.019 0.000 1.049 220 V CA 1.826 64.122 62.300 -0.008 0.000 1.024 220 V CB -0.785 31.040 31.823 0.002 0.000 0.648 220 V HN 0.556 nan 8.190 nan 0.000 0.447 221 T N 1.141 115.683 114.554 -0.022 0.000 2.817 221 T HA 0.415 4.765 4.350 -0.000 0.000 0.293 221 T C -0.223 174.432 174.700 -0.076 0.000 0.964 221 T CA -0.239 61.833 62.100 -0.047 0.000 1.085 221 T CB 1.115 69.968 68.868 -0.024 0.000 0.921 221 T HN 0.223 nan 8.240 nan 0.000 0.502 222 K N 2.359 122.697 120.400 -0.105 0.000 2.394 222 K HA 0.603 4.923 4.320 -0.000 0.000 0.260 222 K C -1.002 175.481 176.600 -0.195 0.000 0.967 222 K CA -0.493 55.715 56.287 -0.130 0.000 0.855 222 K CB 1.609 34.047 32.500 -0.104 0.000 1.101 222 K HN 0.305 nan 8.250 nan 0.000 0.433 223 V N 4.923 124.696 119.914 -0.235 0.000 2.581 223 V HA 0.423 4.543 4.120 -0.000 0.000 0.303 223 V C -2.160 173.743 176.094 -0.318 0.000 1.041 223 V CA -2.401 59.713 62.300 -0.310 0.000 0.907 223 V CB 1.674 33.306 31.823 -0.318 0.000 0.994 223 V HN 0.628 nan 8.190 nan 0.000 0.442 224 P HA 0.111 nan 4.420 nan 0.000 0.269 224 P C -0.964 176.039 177.300 -0.495 0.000 1.217 224 P CA -0.037 62.689 63.100 -0.623 0.000 0.783 224 P CB 0.367 31.425 31.700 -1.071 0.000 0.898 225 Q N 1.698 121.167 119.800 -0.553 0.000 2.269 225 Q HA 0.411 4.750 4.340 -0.000 0.000 0.263 225 Q C -1.427 174.411 176.000 -0.269 0.000 0.983 225 Q CA -0.521 55.092 55.803 -0.316 0.000 0.777 225 Q CB 1.144 29.736 28.738 -0.243 0.000 1.273 225 Q HN 0.405 nan 8.270 nan 0.000 0.440 226 M N 5.136 124.631 119.600 -0.176 0.000 2.146 226 M HA 0.422 4.902 4.480 -0.000 0.000 0.357 226 M C -0.876 175.327 176.300 -0.162 0.000 1.261 226 M CA -0.240 54.967 55.300 -0.155 0.000 1.106 226 M CB 0.588 33.023 32.600 -0.275 0.000 1.612 226 M HN 0.557 nan 8.290 nan 0.000 0.470 227 I N 2.828 123.298 120.570 -0.168 0.000 2.359 227 I HA 0.227 4.396 4.170 -0.000 0.000 0.294 227 I C 0.193 176.026 176.117 -0.473 0.000 0.987 227 I CA -0.527 60.655 61.300 -0.198 0.000 1.225 227 I CB 1.747 39.749 38.000 0.003 0.000 1.366 227 I HN 0.581 nan 8.210 nan 0.000 0.466 228 S N 3.452 118.963 115.700 -0.315 0.000 2.537 228 S HA 0.123 4.593 4.470 -0.000 0.000 0.275 228 S C 1.213 175.646 174.600 -0.278 0.000 1.272 228 S CA -0.424 57.602 58.200 -0.291 0.000 1.050 228 S CB 1.099 64.242 63.200 -0.095 0.000 0.961 228 S HN 0.705 nan 8.310 nan 0.000 0.496 229 T N 4.561 118.971 114.554 -0.239 0.000 2.869 229 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 229 T C 0.596 175.412 174.700 0.194 0.000 1.082 229 T CA 1.293 63.450 62.100 0.096 0.000 1.123 229 T CB -0.215 68.812 68.868 0.264 0.000 0.856 229 T HN 0.436 nan 8.240 nan 0.000 0.499 230 L N 0.466 121.764 121.223 0.126 0.000 3.209 230 L HA 0.523 4.863 4.340 -0.000 0.000 0.279 230 L C 0.550 177.453 176.870 0.055 0.000 1.301 230 L CA -0.802 54.072 54.840 0.057 0.000 1.004 230 L CB -0.698 41.307 42.059 -0.089 0.000 1.402 230 L HN 0.019 nan 8.230 nan 0.000 0.577 231 A N -0.206 122.656 122.820 0.070 0.000 2.477 231 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 231 A C 1.148 178.772 177.584 0.066 0.000 1.078 231 A CA 0.289 52.360 52.037 0.057 0.000 0.770 231 A CB 0.201 19.232 19.000 0.053 0.000 1.011 231 A HN 0.493 nan 8.150 nan 0.000 0.494 232 S N 0.191 115.922 115.700 0.053 0.000 2.930 232 S HA 0.373 4.843 4.470 -0.000 0.000 0.257 232 S C -0.066 174.562 174.600 0.048 0.000 1.208 232 S CA -0.466 57.762 58.200 0.047 0.000 1.233 232 S CB -1.111 62.108 63.200 0.032 0.000 0.900 232 S HN 0.657 nan 8.310 nan 0.000 0.472 233 C N 1.591 120.925 119.300 0.058 0.000 3.181 233 C HA 0.617 5.077 4.460 -0.000 0.000 0.362 233 C C 0.330 175.362 174.990 0.071 0.000 1.125 233 C CA -0.935 58.114 59.018 0.051 0.000 1.265 233 C CB 1.595 29.358 27.740 0.039 0.000 1.632 233 C HN 0.749 nan 8.230 nan 0.000 0.525 234 S N 2.860 118.598 115.700 0.063 0.000 2.585 234 S HA 0.302 4.772 4.470 -0.000 0.000 0.273 234 S C -1.907 172.738 174.600 0.075 0.000 1.339 234 S CA -0.471 57.772 58.200 0.072 0.000 1.028 234 S CB 0.676 63.902 63.200 0.044 0.000 0.906 234 S HN 0.592 nan 8.310 nan 0.000 0.528 235 P HA -0.140 nan 4.420 nan 0.000 0.215 235 P C 1.426 178.743 177.300 0.028 0.000 1.153 235 P CA 1.225 64.371 63.100 0.077 0.000 0.853 235 P CB -0.019 31.637 31.700 -0.074 0.000 0.788 236 E N 0.661 120.863 120.200 0.002 0.000 2.055 236 E HA -0.255 4.094 4.350 -0.000 0.000 0.209 236 E C 1.891 178.495 176.600 0.006 0.000 1.036 236 E CA 1.675 58.073 56.400 -0.004 0.000 0.849 236 E CB -1.139 28.559 29.700 -0.004 0.000 0.767 236 E HN 0.463 nan 8.360 nan 0.000 0.461 237 E N 0.598 120.806 120.200 0.014 0.000 2.031 237 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 237 E C 2.438 179.044 176.600 0.010 0.000 0.994 237 E CA 1.057 57.464 56.400 0.012 0.000 0.800 237 E CB -0.302 29.408 29.700 0.016 0.000 0.752 237 E HN 0.215 nan 8.360 nan 0.000 0.447 238 I N 1.207 121.790 120.570 0.021 0.000 2.151 238 I HA -0.312 3.857 4.170 -0.000 0.000 0.243 238 I C 2.397 178.516 176.117 0.003 0.000 1.080 238 I CA 1.274 62.584 61.300 0.015 0.000 1.339 238 I CB -0.352 37.672 38.000 0.040 0.000 1.039 238 I HN 0.131 nan 8.210 nan 0.000 0.409 239 I N 0.119 120.695 120.570 0.010 0.000 2.394 239 I HA -0.229 3.940 4.170 -0.000 0.000 0.251 239 I C 2.315 178.426 176.117 -0.011 0.000 1.136 239 I CA 1.306 62.605 61.300 -0.002 0.000 1.425 239 I CB -0.436 37.565 38.000 0.002 0.000 1.079 239 I HN 0.298 nan 8.210 nan 0.000 0.425 240 E N 0.869 121.065 120.200 -0.007 0.000 2.285 240 E HA -0.095 4.254 4.350 -0.000 0.000 0.194 240 E C 2.258 178.851 176.600 -0.013 0.000 0.997 240 E CA 0.783 57.177 56.400 -0.010 0.000 0.845 240 E CB 0.087 29.783 29.700 -0.006 0.000 0.782 240 E HN 0.474 nan 8.360 nan 0.000 0.491 241 A N 1.295 124.107 122.820 -0.014 0.000 1.968 241 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 241 A C 1.572 179.140 177.584 -0.027 0.000 1.169 241 A CA 0.655 52.681 52.037 -0.018 0.000 0.638 241 A CB -0.171 18.819 19.000 -0.018 0.000 0.812 241 A HN 0.203 nan 8.150 nan 0.000 0.446 242 A N 1.070 123.871 122.820 -0.032 0.000 2.569 242 A HA 0.344 4.664 4.320 -0.000 0.000 0.288 242 A C -1.021 176.538 177.584 -0.041 0.000 1.326 242 A CA -0.451 51.559 52.037 -0.045 0.000 0.978 242 A CB -0.554 18.417 19.000 -0.049 0.000 1.054 242 A HN 0.294 nan 8.150 nan 0.000 0.558 243 P HA -0.088 nan 4.420 nan 0.000 0.227 243 P C 0.061 177.341 177.300 -0.033 0.000 1.145 243 P CA 1.735 64.815 63.100 -0.034 0.000 0.769 243 P CB 0.092 31.772 31.700 -0.034 0.000 0.769 244 S N -2.252 113.424 115.700 -0.040 0.000 2.787 244 S HA 0.127 4.597 4.470 -0.000 0.000 0.140 244 S C 0.321 174.899 174.600 -0.036 0.000 1.240 244 S CA -0.636 57.543 58.200 -0.036 0.000 1.163 244 S CB -0.397 62.780 63.200 -0.037 0.000 1.652 244 S HN -0.026 nan 8.310 nan 0.000 0.443 245 D N 2.612 122.995 120.400 -0.029 0.000 4.723 245 D HA -0.351 4.289 4.640 -0.000 0.000 0.328 245 D C 1.324 177.609 176.300 -0.026 0.000 1.704 245 D CA 2.628 56.614 54.000 -0.024 0.000 1.182 245 D CB -0.436 40.355 40.800 -0.015 0.000 0.596 245 D HN 0.681 nan 8.370 nan 0.000 1.041 246 K N 0.558 120.943 120.400 -0.025 0.000 2.211 246 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 246 K C 0.906 177.477 176.600 -0.049 0.000 1.050 246 K CA 0.704 56.978 56.287 -0.022 0.000 0.945 246 K CB -0.153 32.339 32.500 -0.012 0.000 0.732 246 K HN 0.554 nan 8.250 nan 0.000 0.451 247 Q N 2.205 121.963 119.800 -0.070 0.000 2.271 247 Q HA 0.148 4.488 4.340 -0.000 0.000 0.273 247 Q C 0.030 175.946 176.000 -0.140 0.000 1.051 247 Q CA -0.218 55.517 55.803 -0.113 0.000 0.901 247 Q CB 0.266 28.936 28.738 -0.113 0.000 1.174 247 Q HN 0.297 nan 8.270 nan 0.000 0.385 248 I N 0.010 120.456 120.570 -0.206 0.000 3.062 248 I HA 0.467 4.637 4.170 -0.000 0.000 0.318 248 I C -0.824 175.052 176.117 -0.403 0.000 1.026 248 I CA -1.039 60.112 61.300 -0.249 0.000 1.096 248 I CB 1.759 39.621 38.000 -0.230 0.000 1.348 248 I HN 0.763 nan 8.210 nan 0.000 0.543 249 Q N 2.351 121.906 119.800 -0.409 0.000 2.386 249 Q HA 0.426 4.766 4.340 -0.000 0.000 0.274 249 Q C -2.092 173.820 176.000 -0.147 0.000 1.011 249 Q CA -0.652 54.945 55.803 -0.343 0.000 0.867 249 Q CB 2.316 30.984 28.738 -0.117 0.000 1.409 249 Q HN 0.588 nan 8.270 nan 0.000 0.395 250 W N 0.920 122.195 121.300 -0.041 0.000 2.882 250 W HA 0.441 5.101 4.660 -0.000 0.000 0.345 250 W C -0.886 175.666 176.519 0.054 0.000 1.125 250 W CA -0.906 56.452 57.345 0.022 0.000 1.167 250 W CB 0.885 30.349 29.460 0.007 0.000 1.431 250 W HN 0.568 nan 8.180 nan 0.000 0.543 251 Y N 2.040 122.476 120.300 0.227 0.000 2.387 251 Y HA 0.328 4.878 4.550 -0.000 0.000 0.336 251 Y C 0.056 176.026 175.900 0.116 0.000 1.067 251 Y CA -0.674 57.493 58.100 0.112 0.000 1.114 251 Y CB 1.480 39.985 38.460 0.074 0.000 1.208 251 Y HN 0.363 nan 8.280 nan 0.000 0.458 252 Q N 3.493 123.091 119.800 -0.337 0.000 2.274 252 Q HA 0.598 4.938 4.340 -0.000 0.000 0.260 252 Q C -2.262 173.560 176.000 -0.296 0.000 0.974 252 Q CA -0.805 54.869 55.803 -0.214 0.000 0.876 252 Q CB 2.168 30.735 28.738 -0.284 0.000 1.297 252 Q HN 0.612 nan 8.270 nan 0.000 0.446 253 L N 3.139 124.288 121.223 -0.124 0.000 2.322 253 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 253 L C -1.660 175.158 176.870 -0.087 0.000 1.014 253 L CA -0.526 54.316 54.840 0.003 0.000 0.815 253 L CB 1.160 43.272 42.059 0.089 0.000 1.247 253 L HN 0.741 nan 8.230 nan 0.000 0.421 254 Y N 4.539 124.896 120.300 0.096 0.000 2.491 254 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 254 Y C 0.160 176.126 175.900 0.109 0.000 0.969 254 Y CA -0.557 57.597 58.100 0.089 0.000 1.241 254 Y CB 1.524 40.042 38.460 0.097 0.000 1.105 254 Y HN 0.409 nan 8.280 nan 0.000 0.503 255 V N 4.144 124.176 119.914 0.198 0.000 2.694 255 V HA 0.018 4.137 4.120 -0.000 0.000 0.306 255 V C 0.119 176.306 176.094 0.154 0.000 1.054 255 V CA -0.072 62.316 62.300 0.146 0.000 1.161 255 V CB 0.457 32.329 31.823 0.081 0.000 0.916 255 V HN 0.892 nan 8.190 nan 0.000 0.490 256 N N 3.542 122.318 118.700 0.126 0.000 2.493 256 N HA 0.276 5.016 4.740 -0.000 0.000 0.275 256 N C 1.347 176.891 175.510 0.057 0.000 1.186 256 N CA 0.084 53.191 53.050 0.096 0.000 0.978 256 N CB 1.446 39.968 38.487 0.058 0.000 1.184 256 N HN 0.934 nan 8.380 nan 0.000 0.487 257 S N 0.402 116.126 115.700 0.040 0.000 2.368 257 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 257 S C 0.595 175.201 174.600 0.010 0.000 1.029 257 S CA 0.811 59.024 58.200 0.022 0.000 0.988 257 S CB -0.141 63.068 63.200 0.014 0.000 0.838 257 S HN 0.680 nan 8.310 nan 0.000 0.462 258 D N 1.746 122.144 120.400 -0.003 0.000 2.470 258 D HA 0.206 4.846 4.640 -0.000 0.000 0.226 258 D C 1.048 177.349 176.300 0.001 0.000 1.196 258 D CA -0.295 53.700 54.000 -0.009 0.000 0.979 258 D CB 0.216 40.998 40.800 -0.029 0.000 1.059 258 D HN 0.025 nan 8.370 nan 0.000 0.515 259 R N 2.737 123.242 120.500 0.009 0.000 2.200 259 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 259 R C 1.733 178.040 176.300 0.012 0.000 1.127 259 R CA 0.546 56.656 56.100 0.016 0.000 0.989 259 R CB -0.104 30.205 30.300 0.015 0.000 0.869 259 R HN 0.483 nan 8.270 nan 0.000 0.459 260 K N 0.861 121.263 120.400 0.003 0.000 2.020 260 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 260 K C 2.123 178.723 176.600 -0.000 0.000 1.050 260 K CA 1.422 57.708 56.287 -0.001 0.000 0.929 260 K CB -0.137 32.359 32.500 -0.007 0.000 0.714 260 K HN 0.124 nan 8.250 nan 0.000 0.443 261 I N 0.287 120.855 120.570 -0.003 0.000 2.286 261 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 261 I C 2.267 178.396 176.117 0.020 0.000 1.115 261 I CA 1.221 62.520 61.300 -0.002 0.000 1.392 261 I CB -0.560 37.430 38.000 -0.017 0.000 1.065 261 I HN 0.229 nan 8.210 nan 0.000 0.418 262 T N 0.119 114.694 114.554 0.034 0.000 2.668 262 T HA -0.165 4.185 4.350 -0.000 0.000 0.262 262 T C 1.643 176.363 174.700 0.033 0.000 1.045 262 T CA 1.401 63.532 62.100 0.053 0.000 1.152 262 T CB -0.258 68.647 68.868 0.063 0.000 0.864 262 T HN 0.315 nan 8.240 nan 0.000 0.419 263 D N 1.054 121.466 120.400 0.021 0.000 2.158 263 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 263 D C 1.797 178.098 176.300 0.001 0.000 0.995 263 D CA 1.200 55.206 54.000 0.011 0.000 0.846 263 D CB -0.243 40.562 40.800 0.008 0.000 0.941 263 D HN 0.355 nan 8.370 nan 0.000 0.456 264 D N 0.402 120.800 120.400 -0.002 0.000 2.084 264 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 264 D C 2.120 178.407 176.300 -0.022 0.000 0.990 264 D CA 0.287 54.280 54.000 -0.012 0.000 0.826 264 D CB -0.539 40.254 40.800 -0.012 0.000 0.971 264 D HN 0.129 nan 8.370 nan 0.000 0.453 265 L N 0.628 121.841 121.223 -0.016 0.000 2.079 265 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 265 L C 2.164 178.994 176.870 -0.066 0.000 1.081 265 L CA 1.273 56.089 54.840 -0.041 0.000 0.752 265 L CB -0.405 41.660 42.059 0.011 0.000 0.896 265 L HN -0.098 nan 8.230 nan 0.000 0.433 266 V N -0.616 119.286 119.914 -0.019 0.000 2.261 266 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 266 V C 2.662 178.734 176.094 -0.037 0.000 1.047 266 V CA 2.008 64.300 62.300 -0.014 0.000 1.015 266 V CB -0.557 31.273 31.823 0.012 0.000 0.642 266 V HN 0.375 nan 8.190 nan 0.000 0.446 267 K N 0.693 121.076 120.400 -0.029 0.000 2.063 267 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 267 K C 2.064 178.637 176.600 -0.045 0.000 1.048 267 K CA 1.725 57.995 56.287 -0.029 0.000 0.928 267 K CB -0.572 31.916 32.500 -0.020 0.000 0.713 267 K HN 0.554 nan 8.250 nan 0.000 0.442 268 N N 0.454 119.115 118.700 -0.064 0.000 2.244 268 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 268 N C 1.532 176.976 175.510 -0.110 0.000 1.016 268 N CA 1.683 54.686 53.050 -0.078 0.000 0.866 268 N CB 0.251 38.688 38.487 -0.084 0.000 0.980 268 N HN 0.131 nan 8.380 nan 0.000 0.430 269 V N -1.601 118.218 119.914 -0.158 0.000 2.649 269 V HA 0.046 4.166 4.120 -0.000 0.000 0.248 269 V C 2.198 178.247 176.094 -0.076 0.000 1.054 269 V CA 1.244 63.434 62.300 -0.184 0.000 1.073 269 V CB -0.757 30.859 31.823 -0.346 0.000 0.699 269 V HN 0.154 nan 8.190 nan 0.000 0.463 270 E N 1.065 121.237 120.200 -0.046 0.000 2.110 270 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 270 E C 2.147 178.738 176.600 -0.015 0.000 0.988 270 E CA 1.581 57.972 56.400 -0.014 0.000 0.804 270 E CB -0.055 29.640 29.700 -0.009 0.000 0.745 270 E HN 0.637 nan 8.360 nan 0.000 0.458 271 K N 0.675 121.059 120.400 -0.026 0.000 2.009 271 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 271 K C 1.790 178.377 176.600 -0.021 0.000 1.049 271 K CA 1.347 57.620 56.287 -0.023 0.000 0.929 271 K CB -0.305 32.177 32.500 -0.029 0.000 0.714 271 K HN 0.156 nan 8.250 nan 0.000 0.440 272 L N -0.186 121.018 121.223 -0.032 0.000 2.633 272 L HA 0.073 4.413 4.340 -0.000 0.000 0.235 272 L C 1.082 177.947 176.870 -0.008 0.000 1.163 272 L CA 0.571 55.396 54.840 -0.026 0.000 0.859 272 L CB -0.470 41.561 42.059 -0.046 0.000 0.973 272 L HN 0.681 nan 8.230 nan 0.000 0.451 273 G N 0.127 108.928 108.800 0.002 0.000 2.148 273 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 273 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 273 G C 0.474 175.400 174.900 0.042 0.000 0.981 273 G CA 0.240 45.351 45.100 0.018 0.000 0.670 273 G HN 0.309 nan 8.290 nan 0.000 0.528 274 V N -2.230 117.718 119.914 0.057 0.000 2.928 274 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 274 V C 1.350 177.539 176.094 0.158 0.000 1.105 274 V CA 1.308 63.681 62.300 0.122 0.000 1.223 274 V CB 1.009 32.935 31.823 0.173 0.000 0.930 274 V HN 0.251 nan 8.190 nan 0.000 0.499 275 K N 2.102 122.665 120.400 0.271 0.000 2.358 275 K HA 0.650 4.969 4.320 -0.000 0.000 0.197 275 K C 0.270 177.033 176.600 0.272 0.000 1.025 275 K CA 0.735 57.196 56.287 0.290 0.000 1.104 275 K CB 0.558 33.248 32.500 0.317 0.000 0.855 275 K HN 1.164 nan 8.250 nan 0.000 0.531 276 A N -0.131 122.838 122.820 0.248 0.000 2.544 276 A HA 0.414 4.734 4.320 -0.000 0.000 0.291 276 A C -2.008 175.581 177.584 0.008 0.000 1.055 276 A CA -0.793 51.226 52.037 -0.031 0.000 0.651 276 A CB 0.790 19.555 19.000 -0.392 0.000 1.296 276 A HN 0.032 nan 8.150 nan 0.000 0.431 277 L N 1.037 122.186 121.223 -0.123 0.000 2.305 277 L HA 0.540 4.879 4.340 -0.000 0.000 0.284 277 L C -1.543 175.198 176.870 -0.216 0.000 1.013 277 L CA -0.223 54.588 54.840 -0.048 0.000 0.819 277 L CB 1.088 43.126 42.059 -0.036 0.000 1.227 277 L HN 0.679 nan 8.230 nan 0.000 0.417 278 F N 3.143 122.980 119.950 -0.189 0.000 2.361 278 F HA 0.320 4.847 4.527 -0.000 0.000 0.364 278 F C 0.267 175.955 175.800 -0.186 0.000 1.117 278 F CA -0.604 57.253 58.000 -0.238 0.000 1.071 278 F CB 1.680 40.503 39.000 -0.294 0.000 1.188 278 F HN 0.018 nan 8.300 nan 0.000 0.464 279 V N 3.073 122.951 119.914 -0.059 0.000 2.364 279 V HA 0.231 4.351 4.120 -0.000 0.000 0.272 279 V C 0.236 176.280 176.094 -0.084 0.000 1.036 279 V CA -0.721 61.538 62.300 -0.069 0.000 0.880 279 V CB 0.886 32.669 31.823 -0.067 0.000 0.991 279 V HN 0.693 nan 8.190 nan 0.000 0.460 280 T N 4.691 119.153 114.554 -0.153 0.000 2.752 280 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 280 T C 0.960 175.650 174.700 -0.017 0.000 0.923 280 T CA -0.042 61.988 62.100 -0.116 0.000 1.112 280 T CB 0.970 69.668 68.868 -0.284 0.000 0.884 280 T HN 0.754 nan 8.240 nan 0.000 0.525 281 V N 0.380 120.292 119.914 -0.004 0.000 3.528 281 V HA 0.208 4.328 4.120 -0.000 0.000 0.294 281 V C 1.211 177.313 176.094 0.012 0.000 1.404 281 V CA -0.047 62.240 62.300 -0.021 0.000 1.065 281 V CB -0.131 31.618 31.823 -0.123 0.000 0.904 281 V HN 0.745 nan 8.190 nan 0.000 0.435 282 D N 1.414 121.858 120.400 0.073 0.000 2.328 282 D HA 0.337 4.977 4.640 -0.000 0.000 0.226 282 D C 0.911 177.240 176.300 0.048 0.000 1.066 282 D CA 0.791 54.835 54.000 0.072 0.000 0.861 282 D CB 0.357 41.227 40.800 0.116 0.000 0.912 282 D HN 0.553 nan 8.370 nan 0.000 0.521 283 A N 1.205 124.073 122.820 0.079 0.000 3.105 283 A HA 0.363 4.683 4.320 -0.000 0.000 0.297 283 A C -1.669 175.927 177.584 0.020 0.000 0.977 283 A CA -0.831 51.217 52.037 0.019 0.000 1.020 283 A CB 0.589 19.631 19.000 0.070 0.000 1.098 283 A HN 0.032 nan 8.150 nan 0.000 0.497 284 P HA 0.026 nan 4.420 nan 0.000 0.229 284 P C 0.269 177.559 177.300 -0.017 0.000 1.160 284 P CA 0.994 64.097 63.100 0.004 0.000 0.777 284 P CB 0.337 32.037 31.700 -0.001 0.000 0.814 285 S N -0.645 115.033 115.700 -0.037 0.000 2.627 285 S HA 0.392 4.862 4.470 -0.000 0.000 0.283 285 S C -0.878 173.673 174.600 -0.083 0.000 1.127 285 S CA -0.802 57.368 58.200 -0.049 0.000 0.863 285 S CB 1.481 64.659 63.200 -0.035 0.000 1.121 285 S HN -0.110 nan 8.310 nan 0.000 0.479 286 L N 3.070 124.239 121.223 -0.090 0.000 2.282 286 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 286 L C 0.945 177.755 176.870 -0.099 0.000 1.075 286 L CA -0.037 54.731 54.840 -0.119 0.000 0.839 286 L CB -0.346 41.649 42.059 -0.107 0.000 1.219 286 L HN 1.034 nan 8.230 nan 0.000 0.434 287 G N 3.736 112.465 108.800 -0.119 0.000 2.460 287 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.230 287 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.230 287 G C 0.092 174.947 174.900 -0.075 0.000 1.248 287 G CA -0.172 44.873 45.100 -0.091 0.000 0.863 287 G HN 0.771 nan 8.290 nan 0.000 0.549 288 Q N 0.614 120.385 119.800 -0.048 0.000 2.281 288 Q HA 0.217 4.557 4.340 -0.000 0.000 0.267 288 Q C -0.042 175.933 176.000 -0.042 0.000 1.053 288 Q CA 0.161 55.944 55.803 -0.033 0.000 0.905 288 Q CB 0.221 28.953 28.738 -0.010 0.000 1.195 288 Q HN 0.467 nan 8.270 nan 0.000 0.398 289 R N 3.791 124.262 120.500 -0.048 0.000 2.363 289 R HA 0.126 4.466 4.340 -0.000 0.000 0.297 289 R C -0.007 176.270 176.300 -0.038 0.000 1.208 289 R CA -0.244 55.819 56.100 -0.063 0.000 1.121 289 R CB 0.820 31.056 30.300 -0.106 0.000 1.124 289 R HN 0.717 nan 8.270 nan 0.000 0.561 290 E N 1.366 121.557 120.200 -0.014 0.000 2.401 290 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 290 E C 0.863 177.476 176.600 0.022 0.000 1.023 290 E CA 0.991 57.403 56.400 0.019 0.000 0.859 290 E CB 0.218 29.941 29.700 0.037 0.000 0.780 290 E HN 0.345 nan 8.360 nan 0.000 0.523 291 K N 0.592 120.988 120.400 -0.007 0.000 2.103 291 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 291 K C 1.441 178.039 176.600 -0.003 0.000 1.052 291 K CA 1.274 57.561 56.287 -0.001 0.000 0.945 291 K CB 0.078 32.553 32.500 -0.042 0.000 0.722 291 K HN 0.020 nan 8.250 nan 0.000 0.443 292 D N 0.869 121.255 120.400 -0.025 0.000 2.077 292 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 292 D C 1.866 178.124 176.300 -0.069 0.000 0.989 292 D CA 1.439 55.424 54.000 -0.025 0.000 0.831 292 D CB -0.063 40.735 40.800 -0.003 0.000 0.979 292 D HN 0.065 nan 8.370 nan 0.000 0.449 293 M N 0.278 119.832 119.600 -0.078 0.000 2.113 293 M HA -0.277 4.203 4.480 -0.000 0.000 0.255 293 M C 2.225 178.396 176.300 -0.214 0.000 1.073 293 M CA 1.611 56.810 55.300 -0.167 0.000 1.091 293 M CB -0.414 32.169 32.600 -0.029 0.000 1.309 293 M HN -0.045 nan 8.290 nan 0.000 0.407 294 K N 0.849 121.290 120.400 0.068 0.000 2.020 294 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 294 K C 1.925 178.632 176.600 0.177 0.000 1.050 294 K CA 1.738 58.177 56.287 0.253 0.000 0.929 294 K CB -0.330 32.270 32.500 0.167 0.000 0.714 294 K HN 0.404 nan 8.250 nan 0.000 0.443 295 L N 0.280 121.534 121.223 0.050 0.000 2.395 295 L HA -0.011 4.329 4.340 -0.000 0.000 0.218 295 L C 1.873 178.714 176.870 -0.047 0.000 1.130 295 L CA 1.205 56.065 54.840 0.033 0.000 0.826 295 L CB -0.114 41.965 42.059 0.032 0.000 0.941 295 L HN 0.006 nan 8.230 nan 0.000 0.451 296 K N -0.030 120.260 120.400 -0.183 0.000 2.589 296 K HA 0.013 4.333 4.320 -0.000 0.000 0.192 296 K C -0.679 175.703 176.600 -0.362 0.000 1.029 296 K CA -0.035 56.095 56.287 -0.261 0.000 1.031 296 K CB -0.049 32.262 32.500 -0.314 0.000 0.821 296 K HN 0.243 nan 8.250 nan 0.000 0.502 297 F N 0.386 120.340 119.950 0.005 0.000 2.427 297 F HA 0.362 4.889 4.527 -0.000 0.000 0.346 297 F C 0.931 176.735 175.800 0.007 0.000 1.120 297 F CA -0.682 57.321 58.000 0.005 0.000 1.033 297 F CB 1.336 40.340 39.000 0.007 0.000 1.126 297 F HN -0.071 nan 8.300 nan 0.000 0.462 298 S N 1.815 117.616 115.700 0.169 0.000 2.666 298 S HA 0.901 5.371 4.470 -0.000 0.000 0.279 298 S C 0.151 174.815 174.600 0.106 0.000 1.149 298 S CA 0.135 58.398 58.200 0.106 0.000 1.020 298 S CB 0.445 nan 63.200 nan 0.000 1.127 298 S HN 1.054 nan 8.310 nan 0.000 0.537 324 K N 1.240 121.679 120.400 0.065 0.000 2.089 324 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 324 K C 1.554 178.200 176.600 0.077 0.000 1.048 324 K CA 1.675 57.987 56.287 0.042 0.000 0.926 324 K CB -0.607 31.891 32.500 -0.004 0.000 0.714 324 K HN 0.655 nan 8.250 nan 0.000 0.448 325 F N 0.567 120.498 119.950 -0.031 0.000 2.225 325 F HA -0.123 4.404 4.527 -0.000 0.000 0.302 325 F C 0.991 176.771 175.800 -0.033 0.000 1.068 325 F CA 1.062 59.042 58.000 -0.034 0.000 1.327 325 F CB 0.138 39.098 39.000 -0.067 0.000 1.043 325 F HN -0.086 nan 8.300 nan 0.000 0.506 326 I N -0.611 120.060 120.570 0.169 0.000 2.582 326 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 326 I C -1.046 175.117 176.117 0.078 0.000 1.066 326 I CA -1.024 60.336 61.300 0.101 0.000 1.053 326 I CB 1.942 39.920 38.000 -0.036 0.000 1.241 326 I HN -0.357 nan 8.210 nan 0.000 0.421 327 D N 7.908 128.357 120.400 0.082 0.000 2.380 327 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 327 D C -1.466 174.854 176.300 0.034 0.000 1.154 327 D CA -1.930 52.100 54.000 0.050 0.000 0.859 327 D CB 1.315 42.143 40.800 0.047 0.000 1.045 327 D HN 0.238 nan 8.370 nan 0.000 0.495 328 P HA -0.064 nan 4.420 nan 0.000 0.239 328 P C 0.210 177.513 177.300 0.004 0.000 1.184 328 P CA 0.381 63.487 63.100 0.010 0.000 0.760 328 P CB 0.276 31.980 31.700 0.006 0.000 0.884 329 S N -0.753 114.951 115.700 0.007 0.000 2.575 329 S HA 0.108 4.578 4.470 -0.000 0.000 0.215 329 S C 1.073 175.668 174.600 -0.007 0.000 0.966 329 S CA -0.409 57.793 58.200 0.003 0.000 0.911 329 S CB -0.547 62.657 63.200 0.008 0.000 0.780 329 S HN 0.130 nan 8.310 nan 0.000 0.514 330 L N 2.543 123.757 121.223 -0.015 0.000 2.581 330 L HA 0.003 4.343 4.340 -0.000 0.000 0.299 330 L C 0.146 176.968 176.870 -0.081 0.000 1.261 330 L CA 0.720 55.535 54.840 -0.041 0.000 0.866 330 L CB 0.286 42.314 42.059 -0.052 0.000 1.113 330 L HN 0.250 nan 8.230 nan 0.000 0.514 331 T N 0.655 115.154 114.554 -0.092 0.000 2.821 331 T HA 0.126 4.476 4.350 -0.000 0.000 0.306 331 T C 0.162 174.808 174.700 -0.091 0.000 1.313 331 T CA -0.570 61.470 62.100 -0.099 0.000 1.012 331 T CB 0.928 69.798 68.868 0.003 0.000 1.298 331 T HN 0.566 nan 8.240 nan 0.000 0.502 332 W N 1.038 122.346 121.300 0.013 0.000 2.350 332 W HA -0.017 4.643 4.660 -0.000 0.000 0.289 332 W C 2.347 178.870 176.519 0.005 0.000 1.215 332 W CA 0.709 58.059 57.345 0.008 0.000 1.236 332 W CB -0.160 29.303 29.460 0.006 0.000 1.130 332 W HN 0.620 nan 8.180 nan 0.000 0.541 333 K N 0.242 120.765 120.400 0.205 0.000 2.032 333 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 333 K C 1.512 178.160 176.600 0.080 0.000 1.048 333 K CA 1.808 58.167 56.287 0.120 0.000 0.927 333 K CB -0.454 32.097 32.500 0.085 0.000 0.712 333 K HN 0.136 nan 8.250 nan 0.000 0.441 334 D N 0.683 121.115 120.400 0.052 0.000 2.221 334 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 334 D C 1.845 178.163 176.300 0.029 0.000 0.982 334 D CA 0.893 54.910 54.000 0.029 0.000 0.857 334 D CB 0.065 40.869 40.800 0.007 0.000 0.934 334 D HN 0.153 nan 8.370 nan 0.000 0.475 335 I N 1.461 122.057 120.570 0.043 0.000 2.162 335 I HA -0.177 3.993 4.170 -0.000 0.000 0.238 335 I C 2.352 178.510 176.117 0.068 0.000 1.076 335 I CA 0.992 62.322 61.300 0.049 0.000 1.353 335 I CB -1.022 37.026 38.000 0.079 0.000 1.063 335 I HN -0.010 nan 8.210 nan 0.000 0.408 336 E N 0.632 120.891 120.200 0.098 0.000 2.108 336 E HA -0.274 4.076 4.350 -0.000 0.000 0.203 336 E C 1.987 178.613 176.600 0.042 0.000 1.022 336 E CA 1.830 58.272 56.400 0.069 0.000 0.823 336 E CB -0.010 29.734 29.700 0.073 0.000 0.744 336 E HN 0.444 nan 8.360 nan 0.000 0.456 337 E N 0.457 120.681 120.200 0.039 0.000 2.072 337 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 337 E C 2.230 178.843 176.600 0.021 0.000 0.985 337 E CA 0.584 57.000 56.400 0.026 0.000 0.801 337 E CB -0.449 29.265 29.700 0.024 0.000 0.750 337 E HN 0.275 nan 8.360 nan 0.000 0.452 338 L N 1.024 122.260 121.223 0.021 0.000 2.191 338 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 338 L C 2.244 179.119 176.870 0.009 0.000 1.103 338 L CA 1.207 56.056 54.840 0.013 0.000 0.769 338 L CB -0.010 42.055 42.059 0.010 0.000 0.908 338 L HN 0.035 nan 8.230 nan 0.000 0.438 339 K N -0.192 120.215 120.400 0.012 0.000 2.009 339 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 339 K C 2.051 178.654 176.600 0.005 0.000 1.049 339 K CA 1.927 58.217 56.287 0.006 0.000 0.929 339 K CB -0.084 32.423 32.500 0.012 0.000 0.714 339 K HN 0.268 nan 8.250 nan 0.000 0.440 340 K N 0.903 121.309 120.400 0.009 0.000 2.209 340 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 340 K C 1.586 178.189 176.600 0.005 0.000 1.048 340 K CA 1.184 57.475 56.287 0.007 0.000 0.940 340 K CB 0.040 32.546 32.500 0.009 0.000 0.729 340 K HN 0.055 nan 8.250 nan 0.000 0.451 341 K N 0.195 120.599 120.400 0.006 0.000 2.487 341 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 341 K C 0.234 176.836 176.600 0.002 0.000 1.027 341 K CA 0.370 56.660 56.287 0.005 0.000 1.054 341 K CB 0.484 32.988 32.500 0.007 0.000 0.824 341 K HN -0.027 nan 8.250 nan 0.000 0.510 342 T N -0.816 113.738 114.554 0.001 0.000 2.853 342 T HA 0.140 4.490 4.350 -0.000 0.000 0.311 342 T C -0.589 174.108 174.700 -0.004 0.000 1.307 342 T CA -0.806 61.293 62.100 -0.001 0.000 1.019 342 T CB 1.523 70.390 68.868 -0.002 0.000 1.264 342 T HN -0.121 nan 8.240 nan 0.000 0.497 343 K N 2.387 122.785 120.400 -0.003 0.000 2.354 343 K HA 0.286 4.606 4.320 -0.000 0.000 0.194 343 K C 0.545 177.143 176.600 -0.005 0.000 1.045 343 K CA 0.074 56.359 56.287 -0.002 0.000 1.026 343 K CB -0.083 32.418 32.500 0.002 0.000 0.866 343 K HN 0.639 nan 8.250 nan 0.000 0.530 344 L N 3.835 125.056 121.223 -0.005 0.000 2.482 344 L HA 0.115 4.454 4.340 -0.000 0.000 0.273 344 L C -1.795 175.051 176.870 -0.041 0.000 1.228 344 L CA -1.565 53.270 54.840 -0.009 0.000 0.827 344 L CB -0.024 42.037 42.059 0.003 0.000 1.099 344 L HN 0.110 nan 8.230 nan 0.000 0.494 345 P HA 0.270 nan 4.420 nan 0.000 0.277 345 P C -1.057 176.123 177.300 -0.201 0.000 1.240 345 P CA -0.135 62.894 63.100 -0.119 0.000 0.798 345 P CB 1.038 32.666 31.700 -0.120 0.000 0.979 346 I N 1.550 122.003 120.570 -0.194 0.000 2.406 346 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 346 I C -0.261 175.670 176.117 -0.310 0.000 0.999 346 I CA -1.245 59.911 61.300 -0.240 0.000 1.124 346 I CB 2.146 40.069 38.000 -0.128 0.000 1.289 346 I HN -0.012 nan 8.210 nan 0.000 0.441 347 V N 6.760 126.363 119.914 -0.518 0.000 2.409 347 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 347 V C 0.173 176.049 176.094 -0.363 0.000 1.020 347 V CA -0.549 61.398 62.300 -0.589 0.000 0.848 347 V CB 2.027 33.007 31.823 -1.405 0.000 0.990 347 V HN 0.522 nan 8.190 nan 0.000 0.430 348 I N 4.801 125.276 120.570 -0.158 0.000 2.379 348 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 348 I C 0.490 176.596 176.117 -0.018 0.000 1.063 348 I CA 0.101 61.357 61.300 -0.074 0.000 1.351 348 I CB 0.564 38.558 38.000 -0.009 0.000 1.410 348 I HN 0.577 nan 8.210 nan 0.000 0.505 349 K N 5.812 126.220 120.400 0.014 0.000 2.263 349 K HA 0.518 4.838 4.320 -0.000 0.000 0.272 349 K C 0.435 177.069 176.600 0.056 0.000 1.033 349 K CA -0.154 56.182 56.287 0.081 0.000 0.884 349 K CB 0.947 33.510 32.500 0.105 0.000 1.107 349 K HN 0.866 nan 8.250 nan 0.000 0.460 350 G N 2.357 111.205 108.800 0.080 0.000 2.161 350 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.140 350 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.140 350 G C -0.469 174.476 174.900 0.075 0.000 1.040 350 G CA -0.368 44.782 45.100 0.083 0.000 0.735 350 G HN 0.467 nan 8.290 nan 0.000 0.496 351 V N 0.475 120.442 119.914 0.088 0.000 2.732 351 V HA 0.553 4.673 4.120 -0.000 0.000 0.297 351 V C 0.884 177.034 176.094 0.093 0.000 1.060 351 V CA 0.419 62.778 62.300 0.099 0.000 1.038 351 V CB 1.518 33.416 31.823 0.126 0.000 1.003 351 V HN 0.452 nan 8.190 nan 0.000 0.481 352 Q N 3.004 122.856 119.800 0.087 0.000 1.950 352 Q HA 0.364 4.704 4.340 -0.000 0.000 0.207 352 Q C -0.052 175.990 176.000 0.070 0.000 0.813 352 Q CA -0.210 55.637 55.803 0.073 0.000 0.989 352 Q CB 1.248 30.027 28.738 0.068 0.000 1.241 352 Q HN 0.629 nan 8.270 nan 0.000 0.418 353 R N -0.621 119.926 120.500 0.079 0.000 2.707 353 R HA 0.354 4.694 4.340 -0.000 0.000 0.272 353 R C 0.109 176.449 176.300 0.067 0.000 1.011 353 R CA -0.199 55.944 56.100 0.070 0.000 0.893 353 R CB 1.653 32.002 30.300 0.081 0.000 1.233 353 R HN -0.064 nan 8.270 nan 0.000 0.464 354 T N 1.179 115.763 114.554 0.050 0.000 2.821 354 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 354 T C 1.042 175.766 174.700 0.041 0.000 1.046 354 T CA 1.482 63.607 62.100 0.041 0.000 1.139 354 T CB 0.058 68.942 68.868 0.027 0.000 0.871 354 T HN 0.519 nan 8.240 nan 0.000 0.454 355 E N 1.287 121.513 120.200 0.043 0.000 2.085 355 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 355 E C 1.810 178.435 176.600 0.043 0.000 0.994 355 E CA 1.162 57.581 56.400 0.031 0.000 0.801 355 E CB -0.113 29.610 29.700 0.038 0.000 0.743 355 E HN 0.424 nan 8.360 nan 0.000 0.453 356 D N -0.587 119.883 120.400 0.116 0.000 2.347 356 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 356 D C 1.720 178.126 176.300 0.176 0.000 0.985 356 D CA 0.219 54.350 54.000 0.219 0.000 0.879 356 D CB 0.144 41.176 40.800 0.387 0.000 0.919 356 D HN 0.042 nan 8.370 nan 0.000 0.526 357 V N 1.296 121.275 119.914 0.108 0.000 2.244 357 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 357 V C 2.535 178.643 176.094 0.023 0.000 1.042 357 V CA 1.097 63.447 62.300 0.083 0.000 1.006 357 V CB -0.357 31.503 31.823 0.062 0.000 0.641 357 V HN 0.156 nan 8.190 nan 0.000 0.446 358 I N -0.293 120.271 120.570 -0.010 0.000 2.248 358 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 358 I C 2.525 178.563 176.117 -0.132 0.000 1.107 358 I CA 1.779 63.047 61.300 -0.054 0.000 1.373 358 I CB -0.450 37.523 38.000 -0.045 0.000 1.055 358 I HN 0.308 nan 8.210 nan 0.000 0.418 359 K N 0.855 121.120 120.400 -0.225 0.000 2.026 359 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 359 K C 2.267 178.549 176.600 -0.530 0.000 1.048 359 K CA 1.506 57.475 56.287 -0.529 0.000 0.929 359 K CB -0.331 31.548 32.500 -1.034 0.000 0.713 359 K HN 0.304 nan 8.250 nan 0.000 0.439 360 A N 1.175 123.844 122.820 -0.251 0.000 2.024 360 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 360 A C 2.239 179.814 177.584 -0.015 0.000 1.164 360 A CA 1.878 53.946 52.037 0.051 0.000 0.643 360 A CB -0.614 18.543 19.000 0.263 0.000 0.806 360 A HN 0.354 nan 8.150 nan 0.000 0.451 361 A N -0.271 122.517 122.820 -0.054 0.000 1.843 361 A HA -0.058 4.261 4.320 -0.000 0.000 0.213 361 A C 1.858 179.397 177.584 -0.075 0.000 1.202 361 A CA 1.357 53.367 52.037 -0.045 0.000 0.607 361 A CB -0.573 18.404 19.000 -0.039 0.000 0.847 361 A HN 0.530 nan 8.150 nan 0.000 0.445 362 E N -0.059 120.070 120.200 -0.120 0.000 2.147 362 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 362 E C 1.698 178.232 176.600 -0.110 0.000 1.005 362 E CA 1.651 57.978 56.400 -0.121 0.000 0.810 362 E CB -0.469 29.134 29.700 -0.161 0.000 0.736 362 E HN 0.871 nan 8.360 nan 0.000 0.460 363 I N -2.914 117.582 120.570 -0.124 0.000 3.646 363 I HA 0.242 4.412 4.170 -0.000 0.000 0.301 363 I C 0.938 177.050 176.117 -0.008 0.000 1.276 363 I CA 0.468 61.739 61.300 -0.047 0.000 1.254 363 I CB -0.220 37.788 38.000 0.013 0.000 1.020 363 I HN 0.073 nan 8.210 nan 0.000 0.473 364 G N 2.187 110.976 108.800 -0.018 0.000 2.298 364 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.287 364 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.287 364 G C 0.123 175.024 174.900 0.003 0.000 1.075 364 G CA 0.253 45.348 45.100 -0.008 0.000 0.960 364 G HN 0.668 nan 8.290 nan 0.000 0.502 365 V N -2.739 117.184 119.914 0.016 0.000 3.403 365 V HA 0.806 4.926 4.120 -0.000 0.000 0.305 365 V C 1.431 177.511 176.094 -0.024 0.000 1.060 365 V CA 0.591 62.890 62.300 -0.002 0.000 1.053 365 V CB 1.195 33.024 31.823 0.010 0.000 1.198 365 V HN 0.332 nan 8.190 nan 0.000 0.447 366 S N 0.303 115.966 115.700 -0.061 0.000 2.387 366 S HA 0.360 4.830 4.470 -0.000 0.000 0.221 366 S C 0.843 175.424 174.600 -0.031 0.000 1.041 366 S CA 0.603 58.770 58.200 -0.054 0.000 0.959 366 S CB -0.041 63.106 63.200 -0.088 0.000 0.843 366 S HN 1.303 nan 8.310 nan 0.000 0.488 367 G N 0.133 108.885 108.800 -0.080 0.000 2.714 367 G HA2 0.659 4.618 3.960 -0.000 0.000 0.292 367 G HA3 0.659 4.618 3.960 -0.000 0.000 0.292 367 G C -1.888 173.013 174.900 0.001 0.000 1.308 367 G CA -0.541 44.558 45.100 -0.002 0.000 0.964 367 G HN 0.168 nan 8.290 nan 0.000 0.484 368 V N -0.004 119.986 119.914 0.125 0.000 2.697 368 V HA 0.425 4.545 4.120 -0.000 0.000 0.300 368 V C -0.927 175.312 176.094 0.241 0.000 1.115 368 V CA -0.543 61.835 62.300 0.130 0.000 0.912 368 V CB 2.016 33.912 31.823 0.122 0.000 1.024 368 V HN 0.616 nan 8.190 nan 0.000 0.431 369 V N 7.110 127.156 119.914 0.219 0.000 2.364 369 V HA 0.384 4.504 4.120 -0.000 0.000 0.272 369 V C 0.014 176.224 176.094 0.194 0.000 1.036 369 V CA -0.604 61.868 62.300 0.288 0.000 0.880 369 V CB 1.454 33.453 31.823 0.294 0.000 0.991 369 V HN 0.643 nan 8.190 nan 0.000 0.460 370 L N 5.575 126.911 121.223 0.188 0.000 2.433 370 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 370 L C 0.395 177.343 176.870 0.130 0.000 1.120 370 L CA 1.149 56.072 54.840 0.137 0.000 0.879 370 L CB 0.361 42.495 42.059 0.124 0.000 1.232 370 L HN 0.849 nan 8.230 nan 0.000 0.454 371 S N 2.834 118.601 115.700 0.113 0.000 2.565 371 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 371 S C -0.375 174.284 174.600 0.098 0.000 1.153 371 S CA -0.589 57.674 58.200 0.104 0.000 0.835 371 S CB 1.137 64.401 63.200 0.107 0.000 1.122 371 S HN 0.613 nan 8.310 nan 0.000 0.462 372 N N 0.947 119.706 118.700 0.098 0.000 2.365 372 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 372 N C -0.175 175.428 175.510 0.155 0.000 1.287 372 N CA -0.034 53.077 53.050 0.103 0.000 0.882 372 N CB -0.514 38.015 38.487 0.069 0.000 1.250 372 N HN 0.888 nan 8.380 nan 0.000 0.507 373 H N 0.114 119.197 119.070 0.022 0.000 2.903 373 H HA -0.120 4.436 4.556 -0.000 0.000 0.285 373 H C 1.116 176.430 175.328 -0.022 0.000 1.231 373 H CA 1.030 57.081 56.048 0.005 0.000 1.135 373 H CB -1.228 28.538 29.762 0.006 0.000 1.328 373 H HN 0.724 nan 8.280 nan 0.000 0.388 374 G N -1.007 107.840 108.800 0.079 0.000 2.143 374 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.248 374 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.248 374 G C 1.274 176.194 174.900 0.034 0.000 0.991 374 G CA 0.977 46.101 45.100 0.040 0.000 0.689 374 G HN 1.768 nan 8.290 nan 0.000 0.522 375 G N -0.884 107.951 108.800 0.058 0.000 2.246 375 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.273 375 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.273 375 G C 0.758 175.641 174.900 -0.030 0.000 1.055 375 G CA 1.145 46.264 45.100 0.032 0.000 0.851 375 G HN 1.224 nan 8.290 nan 0.000 0.500 376 R N -1.368 119.108 120.500 -0.040 0.000 2.404 376 R HA 0.239 4.579 4.340 -0.000 0.000 0.237 376 R C 1.793 178.022 176.300 -0.118 0.000 0.907 376 R CA 0.110 56.151 56.100 -0.098 0.000 1.063 376 R CB 0.213 30.454 30.300 -0.100 0.000 1.134 376 R HN 0.392 nan 8.270 nan 0.000 0.529 377 Q N 0.581 120.327 119.800 -0.091 0.000 2.429 377 Q HA 0.259 4.599 4.340 -0.000 0.000 0.230 377 Q C 0.304 176.276 176.000 -0.046 0.000 0.970 377 Q CA -0.079 55.660 55.803 -0.106 0.000 0.778 377 Q CB 0.016 28.679 28.738 -0.125 0.000 2.016 377 Q HN 0.126 nan 8.270 nan 0.000 0.543 378 L N 3.106 124.322 121.223 -0.012 0.000 2.281 378 L HA 0.132 4.472 4.340 -0.000 0.000 0.285 378 L C -0.296 176.580 176.870 0.010 0.000 1.074 378 L CA -0.308 54.541 54.840 0.014 0.000 0.817 378 L CB 0.710 42.793 42.059 0.039 0.000 1.168 378 L HN 0.253 nan 8.230 nan 0.000 0.434 379 D N 3.247 123.653 120.400 0.009 0.000 2.372 379 D HA 0.090 4.730 4.640 -0.000 0.000 0.243 379 D C 0.244 176.559 176.300 0.026 0.000 1.121 379 D CA 0.432 54.389 54.000 -0.072 0.000 0.898 379 D CB 0.583 41.328 40.800 -0.091 0.000 1.202 379 D HN 0.387 nan 8.370 nan 0.000 0.428 380 F N -0.433 119.528 119.950 0.018 0.000 2.926 380 F HA -0.248 4.279 4.527 -0.000 0.000 0.288 380 F C 0.853 176.661 175.800 0.014 0.000 0.756 380 F CA 0.439 58.447 58.000 0.013 0.000 1.292 380 F CB -1.843 37.164 39.000 0.010 0.000 1.482 380 F HN 0.149 nan 8.300 nan 0.000 0.400 381 S N 0.187 115.930 115.700 0.072 0.000 2.580 381 S HA 0.618 5.088 4.470 -0.000 0.000 0.274 381 S C 0.698 175.323 174.600 0.041 0.000 1.329 381 S CA -0.513 57.724 58.200 0.062 0.000 1.036 381 S CB 0.782 64.006 63.200 0.041 0.000 0.919 381 S HN 0.296 nan 8.310 nan 0.000 0.515 382 R N 1.701 122.228 120.500 0.045 0.000 2.679 382 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 382 R C 0.245 176.546 176.300 0.002 0.000 1.076 382 R CA 0.108 56.222 56.100 0.024 0.000 1.160 382 R CB 0.276 30.590 30.300 0.023 0.000 1.054 382 R HN 0.717 nan 8.270 nan 0.000 0.507 383 A N 3.386 126.189 122.820 -0.028 0.000 2.440 383 A HA 0.218 4.538 4.320 -0.000 0.000 0.251 383 A C -1.645 175.911 177.584 -0.047 0.000 1.089 383 A CA -1.344 50.662 52.037 -0.052 0.000 0.779 383 A CB 0.158 19.086 19.000 -0.121 0.000 1.022 383 A HN 0.571 nan 8.150 nan 0.000 0.492 384 P HA -0.239 nan 4.420 nan 0.000 0.218 384 P C 1.384 178.669 177.300 -0.025 0.000 1.154 384 P CA 1.329 64.434 63.100 0.009 0.000 0.872 384 P CB 0.063 31.795 31.700 0.052 0.000 0.790 385 I N -0.643 119.856 120.570 -0.119 0.000 2.361 385 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 385 I C 2.127 178.177 176.117 -0.110 0.000 1.133 385 I CA 1.606 62.811 61.300 -0.158 0.000 1.413 385 I CB -0.592 37.120 38.000 -0.480 0.000 1.073 385 I HN -0.045 nan 8.210 nan 0.000 0.424 386 E N -0.389 119.748 120.200 -0.105 0.000 2.046 386 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 386 E C 2.272 178.858 176.600 -0.023 0.000 0.982 386 E CA 1.329 57.694 56.400 -0.060 0.000 0.800 386 E CB 0.041 29.707 29.700 -0.055 0.000 0.756 386 E HN 0.326 nan 8.360 nan 0.000 0.449 387 V N 2.029 121.937 119.914 -0.011 0.000 2.343 387 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 387 V C 2.492 178.597 176.094 0.019 0.000 1.051 387 V CA 1.338 63.645 62.300 0.013 0.000 1.036 387 V CB -0.438 31.401 31.823 0.026 0.000 0.654 387 V HN 0.409 nan 8.190 nan 0.000 0.451 388 L N 0.092 121.327 121.223 0.019 0.000 1.989 388 L HA -0.219 4.120 4.340 -0.000 0.000 0.211 388 L C 2.565 179.447 176.870 0.020 0.000 1.071 388 L CA 2.214 57.071 54.840 0.028 0.000 0.749 388 L CB -0.623 41.457 42.059 0.035 0.000 0.890 388 L HN 0.394 nan 8.230 nan 0.000 0.431 389 A N -0.837 121.989 122.820 0.010 0.000 2.070 389 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 389 A C 2.156 179.746 177.584 0.011 0.000 1.159 389 A CA 1.779 53.822 52.037 0.011 0.000 0.656 389 A CB -0.440 18.561 19.000 0.002 0.000 0.800 389 A HN 0.643 nan 8.150 nan 0.000 0.453 390 E N -0.256 119.950 120.200 0.010 0.000 2.122 390 E HA -0.124 4.225 4.350 -0.000 0.000 0.190 390 E C 2.029 178.638 176.600 0.015 0.000 0.977 390 E CA 1.504 57.911 56.400 0.012 0.000 0.820 390 E CB -0.063 29.644 29.700 0.012 0.000 0.770 390 E HN 0.692 nan 8.360 nan 0.000 0.462 391 T N -0.563 114.002 114.554 0.019 0.000 2.814 391 T HA -0.066 4.284 4.350 -0.000 0.000 0.254 391 T C 2.010 176.720 174.700 0.017 0.000 1.037 391 T CA 0.656 62.769 62.100 0.021 0.000 1.143 391 T CB -0.164 68.722 68.868 0.029 0.000 0.866 391 T HN 0.002 nan 8.240 nan 0.000 0.431 392 M N 1.946 121.556 119.600 0.017 0.000 2.103 392 M HA -0.033 4.446 4.480 -0.000 0.000 0.255 392 M C -0.543 175.763 176.300 0.011 0.000 1.074 392 M CA 1.515 56.823 55.300 0.014 0.000 1.090 392 M CB -2.487 30.122 32.600 0.016 0.000 1.325 392 M HN 0.250 nan 8.290 nan 0.000 0.403 393 P HA -0.104 nan 4.420 nan 0.000 0.216 393 P C 1.810 179.114 177.300 0.007 0.000 1.153 393 P CA 1.012 64.117 63.100 0.009 0.000 0.848 393 P CB -0.150 31.555 31.700 0.010 0.000 0.787 394 I N -0.908 119.666 120.570 0.007 0.000 2.127 394 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 394 I C 2.423 178.541 176.117 0.001 0.000 1.075 394 I CA 1.570 62.872 61.300 0.004 0.000 1.334 394 I CB -1.674 36.329 38.000 0.005 0.000 1.040 394 I HN -0.033 nan 8.210 nan 0.000 0.405 395 L N 0.242 121.467 121.223 0.003 0.000 1.997 395 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 395 L C 2.608 179.477 176.870 -0.001 0.000 1.074 395 L CA 2.041 56.881 54.840 0.000 0.000 0.763 395 L CB -0.737 41.323 42.059 0.003 0.000 0.890 395 L HN 0.366 nan 8.230 nan 0.000 0.434 396 E N 0.087 120.288 120.200 0.002 0.000 2.038 396 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 396 E C 2.174 178.774 176.600 0.000 0.000 1.000 396 E CA 1.765 58.166 56.400 0.002 0.000 0.803 396 E CB 0.011 29.714 29.700 0.005 0.000 0.750 396 E HN 0.488 nan 8.360 nan 0.000 0.448 397 Q N -0.362 119.438 119.800 0.000 0.000 2.167 397 Q HA -0.038 4.301 4.340 -0.000 0.000 0.202 397 Q C 1.668 177.665 176.000 -0.004 0.000 0.970 397 Q CA 1.039 56.842 55.803 -0.001 0.000 0.855 397 Q CB 0.138 28.875 28.738 -0.001 0.000 0.911 397 Q HN 0.103 nan 8.270 nan 0.000 0.438 398 R N 0.350 120.846 120.500 -0.006 0.000 2.325 398 R HA 0.109 4.449 4.340 -0.000 0.000 0.214 398 R C 0.079 176.373 176.300 -0.010 0.000 0.961 398 R CA 0.279 56.373 56.100 -0.010 0.000 1.086 398 R CB -0.519 29.772 30.300 -0.014 0.000 1.037 398 R HN 0.386 nan 8.270 nan 0.000 0.493 399 N N -0.129 118.567 118.700 -0.007 0.000 2.857 399 N HA -0.202 4.538 4.740 -0.000 0.000 0.242 399 N C 0.656 176.162 175.510 -0.007 0.000 0.983 399 N CA 0.645 53.691 53.050 -0.006 0.000 0.934 399 N CB -0.989 37.495 38.487 -0.007 0.000 1.115 399 N HN 0.223 nan 8.380 nan 0.000 0.593 400 L N 0.080 121.298 121.223 -0.009 0.000 2.376 400 L HA -0.101 4.239 4.340 -0.000 0.000 0.219 400 L C 2.308 179.173 176.870 -0.007 0.000 1.133 400 L CA 0.899 55.733 54.840 -0.010 0.000 0.816 400 L CB -0.416 41.635 42.059 -0.014 0.000 0.933 400 L HN 0.258 nan 8.230 nan 0.000 0.449 401 K N 1.297 121.694 120.400 -0.005 0.000 2.077 401 K HA -0.278 4.042 4.320 -0.000 0.000 0.213 401 K C 1.696 178.293 176.600 -0.006 0.000 1.051 401 K CA 2.337 58.621 56.287 -0.004 0.000 0.929 401 K CB -0.199 32.300 32.500 -0.002 0.000 0.715 401 K HN 0.572 nan 8.250 nan 0.000 0.451 402 D N -0.249 120.148 120.400 -0.004 0.000 2.269 402 D HA -0.152 4.487 4.640 -0.000 0.000 0.208 402 D C 0.939 177.237 176.300 -0.003 0.000 0.963 402 D CA 0.842 54.840 54.000 -0.003 0.000 0.864 402 D CB -0.048 40.752 40.800 -0.000 0.000 0.936 402 D HN 0.318 nan 8.370 nan 0.000 0.505 403 K N -0.478 119.919 120.400 -0.004 0.000 2.459 403 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 403 K C 0.209 176.807 176.600 -0.003 0.000 1.030 403 K CA -0.073 56.212 56.287 -0.004 0.000 1.026 403 K CB 0.670 33.166 32.500 -0.008 0.000 0.809 403 K HN 0.088 nan 8.250 nan 0.000 0.504 404 L N 1.653 122.874 121.223 -0.003 0.000 2.406 404 L HA 0.287 4.627 4.340 -0.000 0.000 0.272 404 L C -0.897 175.970 176.870 -0.004 0.000 0.980 404 L CA -0.380 54.462 54.840 0.003 0.000 0.831 404 L CB 1.846 43.909 42.059 0.008 0.000 1.253 404 L HN 0.013 nan 8.230 nan 0.000 0.406 405 E N 3.068 123.275 120.200 0.012 0.000 2.283 405 E HA 0.429 4.779 4.350 -0.000 0.000 0.278 405 E C -1.007 175.577 176.600 -0.026 0.000 1.027 405 E CA -0.462 55.911 56.400 -0.044 0.000 0.843 405 E CB 2.295 32.024 29.700 0.048 0.000 1.062 405 E HN 0.284 nan 8.360 nan 0.000 0.401 406 V N 5.013 124.829 119.914 -0.164 0.000 2.407 406 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 406 V C -0.640 175.345 176.094 -0.181 0.000 1.018 406 V CA -0.568 61.710 62.300 -0.037 0.000 0.842 406 V CB 0.352 32.171 31.823 -0.007 0.000 0.996 406 V HN 0.507 nan 8.190 nan 0.000 0.426 407 F N 3.410 123.442 119.950 0.137 0.000 2.461 407 F HA 0.809 5.336 4.527 -0.000 0.000 0.337 407 F C 0.210 176.118 175.800 0.179 0.000 1.079 407 F CA -0.969 57.160 58.000 0.216 0.000 1.032 407 F CB 1.756 40.961 39.000 0.342 0.000 1.327 407 F HN 0.230 nan 8.300 nan 0.000 0.491 408 V N 1.224 121.346 119.914 0.346 0.000 2.737 408 V HA 0.345 4.465 4.120 -0.000 0.000 0.298 408 V C -1.698 174.509 176.094 0.189 0.000 1.163 408 V CA -0.490 61.943 62.300 0.222 0.000 0.925 408 V CB 1.612 33.538 31.823 0.172 0.000 1.037 408 V HN 0.880 nan 8.190 nan 0.000 0.433 409 D N 4.077 124.566 120.400 0.148 0.000 2.727 409 D HA 0.873 5.513 4.640 -0.000 0.000 0.264 409 D C 0.156 176.514 176.300 0.097 0.000 1.101 409 D CA -0.143 53.905 54.000 0.079 0.000 1.122 409 D CB 1.563 42.389 40.800 0.043 0.000 1.390 409 D HN 1.501 nan 8.370 nan 0.000 0.606 410 G N -2.084 106.758 108.800 0.070 0.000 3.409 410 G HA2 0.436 4.395 3.960 -0.000 0.000 0.686 410 G HA3 0.436 4.395 3.960 -0.000 0.000 0.686 410 G C 0.773 175.775 174.900 0.171 0.000 1.017 410 G CA 0.152 45.313 45.100 0.102 0.000 0.854 410 G HN 1.781 nan 8.290 nan 0.000 0.508 411 G N -0.478 108.405 108.800 0.138 0.000 2.296 411 G HA2 0.038 3.998 3.960 -0.000 0.000 0.282 411 G HA3 0.038 3.998 3.960 -0.000 0.000 0.282 411 G C 0.626 175.625 174.900 0.165 0.000 1.014 411 G CA 0.854 46.047 45.100 0.155 0.000 0.812 411 G HN 1.886 nan 8.290 nan 0.000 0.508 412 V N 0.666 120.592 119.914 0.020 0.000 2.408 412 V HA 0.467 4.587 4.120 -0.000 0.000 0.267 412 V C 1.185 177.144 176.094 -0.225 0.000 1.047 412 V CA -0.222 61.988 62.300 -0.151 0.000 0.937 412 V CB 1.349 33.062 31.823 -0.183 0.000 0.999 412 V HN 0.386 nan 8.190 nan 0.000 0.472 413 R N 3.606 123.965 120.500 -0.235 0.000 2.517 413 R HA 0.359 4.699 4.340 -0.000 0.000 0.265 413 R C 0.430 176.530 176.300 -0.333 0.000 0.921 413 R CA -0.039 55.848 56.100 -0.354 0.000 1.054 413 R CB 0.879 30.905 30.300 -0.456 0.000 1.340 413 R HN 0.499 nan 8.270 nan 0.000 0.551 414 R N -1.138 119.241 120.500 -0.202 0.000 2.867 414 R HA 0.395 4.735 4.340 -0.000 0.000 0.268 414 R C 0.838 177.052 176.300 -0.144 0.000 1.014 414 R CA -0.257 55.759 56.100 -0.141 0.000 0.946 414 R CB 1.422 31.718 30.300 -0.006 0.000 1.208 414 R HN 0.023 nan 8.270 nan 0.000 0.477 415 G N -0.185 108.555 108.800 -0.100 0.000 2.432 415 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 415 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 415 G C 1.183 176.074 174.900 -0.015 0.000 1.135 415 G CA 1.458 46.517 45.100 -0.069 0.000 0.767 415 G HN 0.677 nan 8.290 nan 0.000 0.550 416 T N -1.237 113.341 114.554 0.039 0.000 3.035 416 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 416 T C 1.633 176.391 174.700 0.096 0.000 1.109 416 T CA 1.290 63.506 62.100 0.192 0.000 1.119 416 T CB -0.014 69.041 68.868 0.312 0.000 0.900 416 T HN 0.118 nan 8.240 nan 0.000 0.503 417 D N 1.296 121.621 120.400 -0.125 0.000 2.123 417 D HA -0.000 4.639 4.640 -0.000 0.000 0.200 417 D C 2.333 178.431 176.300 -0.337 0.000 0.976 417 D CA 0.635 54.339 54.000 -0.493 0.000 0.831 417 D CB -0.312 40.013 40.800 -0.791 0.000 0.974 417 D HN 0.281 nan 8.370 nan 0.000 0.469 418 V N 1.401 121.210 119.914 -0.175 0.000 2.295 418 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 418 V C 2.667 178.786 176.094 0.041 0.000 1.049 418 V CA 1.156 63.421 62.300 -0.058 0.000 1.024 418 V CB -0.456 31.351 31.823 -0.027 0.000 0.648 418 V HN 0.193 nan 8.190 nan 0.000 0.447 419 L N -0.678 120.588 121.223 0.071 0.000 2.141 419 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 419 L C 2.555 179.541 176.870 0.194 0.000 1.094 419 L CA 1.564 56.478 54.840 0.123 0.000 0.763 419 L CB -0.545 41.583 42.059 0.115 0.000 0.908 419 L HN 0.313 nan 8.230 nan 0.000 0.437 420 K N -0.052 120.484 120.400 0.226 0.000 2.103 420 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 420 K C 2.247 178.972 176.600 0.209 0.000 1.052 420 K CA 1.204 57.635 56.287 0.240 0.000 0.945 420 K CB -0.158 32.475 32.500 0.221 0.000 0.722 420 K HN 0.254 nan 8.250 nan 0.000 0.443 421 A N 1.288 124.243 122.820 0.224 0.000 1.898 421 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 421 A C 2.093 179.751 177.584 0.122 0.000 1.181 421 A CA 1.087 53.240 52.037 0.193 0.000 0.620 421 A CB -0.571 18.559 19.000 0.218 0.000 0.819 421 A HN 0.132 nan 8.150 nan 0.000 0.442 422 L N -0.691 120.597 121.223 0.108 0.000 2.012 422 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 422 L C 2.684 179.600 176.870 0.076 0.000 1.073 422 L CA 1.420 56.307 54.840 0.079 0.000 0.748 422 L CB -0.727 41.378 42.059 0.077 0.000 0.891 422 L HN 0.474 nan 8.230 nan 0.000 0.431 423 C N -0.204 119.155 119.300 0.099 0.000 2.403 423 C HA -0.166 4.294 4.460 -0.000 0.000 0.282 423 C C 2.539 177.574 174.990 0.075 0.000 1.297 423 C CA 0.638 59.712 59.018 0.093 0.000 1.785 423 C CB -0.935 26.883 27.740 0.130 0.000 1.963 423 C HN 0.437 nan 8.230 nan 0.000 0.507 424 L N -0.201 121.067 121.223 0.075 0.000 2.558 424 L HA 0.224 4.564 4.340 -0.000 0.000 0.225 424 L C 1.910 178.804 176.870 0.039 0.000 1.128 424 L CA 1.078 55.951 54.840 0.056 0.000 0.868 424 L CB -0.235 41.859 42.059 0.057 0.000 1.006 424 L HN 0.540 nan 8.230 nan 0.000 0.454 425 G N -0.775 108.046 108.800 0.034 0.000 2.260 425 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.179 425 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.179 425 G C 0.356 175.249 174.900 -0.012 0.000 1.002 425 G CA -0.211 44.896 45.100 0.011 0.000 0.677 425 G HN 0.353 nan 8.290 nan 0.000 0.486 426 A N 0.053 122.873 122.820 -0.000 0.000 2.425 426 A HA 0.707 5.027 4.320 -0.000 0.000 0.242 426 A C 1.191 178.721 177.584 -0.089 0.000 1.077 426 A CA 1.357 53.371 52.037 -0.039 0.000 0.781 426 A CB 0.695 19.712 19.000 0.029 0.000 1.020 426 A HN 0.337 nan 8.150 nan 0.000 0.494 427 K N 0.204 120.455 120.400 -0.249 0.000 2.284 427 K HA 0.278 4.598 4.320 -0.000 0.000 0.198 427 K C 0.574 177.089 176.600 -0.143 0.000 1.048 427 K CA 1.157 57.277 56.287 -0.278 0.000 0.987 427 K CB 0.383 32.543 32.500 -0.567 0.000 0.800 427 K HN 0.992 nan 8.250 nan 0.000 0.486 428 G N -0.274 108.488 108.800 -0.064 0.000 2.755 428 G HA2 0.427 4.387 3.960 -0.000 0.000 0.297 428 G HA3 0.427 4.387 3.960 -0.000 0.000 0.297 428 G C -1.927 173.188 174.900 0.360 0.000 1.441 428 G CA -0.356 44.928 45.100 0.306 0.000 0.964 428 G HN 0.131 nan 8.290 nan 0.000 0.540 429 V N 0.672 120.716 119.914 0.215 0.000 2.715 429 V HA 1.009 5.129 4.120 -0.000 0.000 0.310 429 V C 0.368 176.301 176.094 -0.267 0.000 1.054 429 V CA 0.222 62.563 62.300 0.069 0.000 0.928 429 V CB 1.716 33.578 31.823 0.065 0.000 1.007 429 V HN 1.445 nan 8.190 nan 0.000 0.437 430 G N 3.937 112.477 108.800 -0.433 0.000 2.441 430 G HA2 0.720 4.680 3.960 -0.000 0.000 0.334 430 G HA3 0.720 4.680 3.960 -0.000 0.000 0.334 430 G C -1.634 173.087 174.900 -0.297 0.000 1.161 430 G CA -0.800 43.809 45.100 -0.817 0.000 0.935 430 G HN 0.816 nan 8.290 nan 0.000 0.488 431 L N 0.372 121.478 121.223 -0.196 0.000 2.410 431 L HA 0.624 4.963 4.340 -0.000 0.000 0.270 431 L C 0.986 177.816 176.870 -0.067 0.000 0.983 431 L CA -0.161 54.580 54.840 -0.166 0.000 0.822 431 L CB 2.194 44.035 42.059 -0.364 0.000 1.285 431 L HN 0.732 nan 8.230 nan 0.000 0.409 432 G N 0.984 109.711 108.800 -0.122 0.000 2.598 432 G HA2 0.071 4.031 3.960 -0.000 0.000 0.225 432 G HA3 0.071 4.031 3.960 -0.000 0.000 0.225 432 G C 1.267 176.028 174.900 -0.231 0.000 1.631 432 G CA -0.058 44.969 45.100 -0.121 0.000 0.821 432 G HN 0.510 nan 8.290 nan 0.000 0.610 433 R N 0.927 121.256 120.500 -0.285 0.000 2.117 433 R HA -0.088 4.251 4.340 -0.000 0.000 0.243 433 R C -0.217 175.769 176.300 -0.523 0.000 1.143 433 R CA 2.008 57.812 56.100 -0.493 0.000 0.968 433 R CB -0.862 29.265 30.300 -0.288 0.000 0.863 433 R HN 0.325 nan 8.270 nan 0.000 0.444 434 P HA -0.135 nan 4.420 nan 0.000 0.215 434 P C 0.789 177.918 177.300 -0.284 0.000 1.157 434 P CA 1.230 64.191 63.100 -0.231 0.000 0.863 434 P CB -0.046 31.395 31.700 -0.432 0.000 0.787 435 F N -0.854 118.983 119.950 -0.188 0.000 2.126 435 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 435 F C 2.392 178.035 175.800 -0.263 0.000 1.096 435 F CA 0.764 58.636 58.000 -0.213 0.000 1.255 435 F CB -1.609 37.292 39.000 -0.166 0.000 0.997 435 F HN -0.162 nan 8.300 nan 0.000 0.479 436 L N -1.387 119.737 121.223 -0.165 0.000 2.046 436 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 436 L C 2.249 178.935 176.870 -0.307 0.000 1.077 436 L CA 1.573 56.195 54.840 -0.364 0.000 0.747 436 L CB -0.382 41.286 42.059 -0.652 0.000 0.896 436 L HN 0.113 nan 8.230 nan 0.000 0.432 437 Y N -0.953 119.295 120.300 -0.088 0.000 2.420 437 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 437 Y C 2.445 178.331 175.900 -0.024 0.000 1.119 437 Y CA 0.429 58.539 58.100 0.016 0.000 1.229 437 Y CB -0.932 37.617 38.460 0.149 0.000 1.026 437 Y HN 0.183 nan 8.280 nan 0.000 0.554 438 A N 0.939 123.685 122.820 -0.123 0.000 1.841 438 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 438 A C 2.139 179.615 177.584 -0.181 0.000 1.199 438 A CA 2.153 53.818 52.037 -0.619 0.000 0.621 438 A CB -1.155 17.263 19.000 -0.970 0.000 0.835 438 A HN 0.490 nan 8.150 nan 0.000 0.445 439 N N 0.058 118.687 118.700 -0.118 0.000 2.184 439 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 439 N C 1.557 177.066 175.510 -0.001 0.000 1.011 439 N CA 2.063 55.081 53.050 -0.053 0.000 0.867 439 N CB -0.218 38.226 38.487 -0.072 0.000 0.993 439 N HN 0.366 nan 8.380 nan 0.000 0.433 440 S N -1.721 114.000 115.700 0.034 0.000 2.501 440 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 440 S C 1.730 176.370 174.600 0.068 0.000 0.997 440 S CA 0.360 58.610 58.200 0.083 0.000 0.919 440 S CB 0.094 63.399 63.200 0.176 0.000 0.778 440 S HN 0.533 nan 8.310 nan 0.000 0.523 441 C N -0.650 118.699 119.300 0.081 0.000 2.535 441 C HA 0.303 4.763 4.460 -0.000 0.000 0.310 441 C C 1.039 175.841 174.990 -0.312 0.000 1.344 441 C CA -0.234 58.752 59.018 -0.053 0.000 1.831 441 C CB -0.829 26.987 27.740 0.126 0.000 2.284 441 C HN 0.599 nan 8.230 nan 0.000 0.523 442 Y N 1.048 121.371 120.300 0.038 0.000 2.719 442 Y HA 0.431 4.981 4.550 -0.000 0.000 0.251 442 Y C 1.582 177.482 175.900 0.001 0.000 1.159 442 Y CA 0.181 58.304 58.100 0.039 0.000 1.166 442 Y CB -0.573 37.937 38.460 0.084 0.000 1.219 442 Y HN 0.373 nan 8.280 nan 0.000 0.551 443 G N 1.853 110.691 108.800 0.062 0.000 2.578 443 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.313 443 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.313 443 G C 1.187 176.099 174.900 0.019 0.000 1.324 443 G CA 0.982 46.098 45.100 0.027 0.000 0.955 443 G HN 0.524 nan 8.290 nan 0.000 0.541 444 R N -0.008 120.494 120.500 0.004 0.000 2.139 444 R HA -0.059 4.281 4.340 -0.000 0.000 0.243 444 R C 2.016 178.314 176.300 -0.003 0.000 1.145 444 R CA 2.267 58.357 56.100 -0.015 0.000 0.976 444 R CB -0.750 29.539 30.300 -0.018 0.000 0.866 444 R HN 0.431 nan 8.270 nan 0.000 0.449 445 N N 0.487 119.208 118.700 0.036 0.000 2.216 445 N HA -0.031 4.708 4.740 -0.000 0.000 0.183 445 N C 1.859 177.400 175.510 0.052 0.000 1.017 445 N CA 1.547 54.629 53.050 0.053 0.000 0.861 445 N CB -0.776 37.766 38.487 0.091 0.000 0.986 445 N HN 0.461 nan 8.380 nan 0.000 0.428 446 G N 0.847 109.693 108.800 0.078 0.000 2.491 446 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 446 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 446 G C 1.594 176.386 174.900 -0.180 0.000 1.180 446 G CA 1.011 46.083 45.100 -0.047 0.000 0.774 446 G HN 0.219 nan 8.290 nan 0.000 0.562 447 V N 0.685 120.528 119.914 -0.118 0.000 2.594 447 V HA -0.153 3.967 4.120 -0.000 0.000 0.253 447 V C 2.544 178.602 176.094 -0.061 0.000 1.069 447 V CA 2.144 64.379 62.300 -0.107 0.000 1.082 447 V CB -0.189 31.551 31.823 -0.138 0.000 0.680 447 V HN 0.578 nan 8.190 nan 0.000 0.469 448 E N 0.256 120.440 120.200 -0.027 0.000 2.046 448 E HA -0.258 4.092 4.350 -0.000 0.000 0.190 448 E C 2.242 178.876 176.600 0.057 0.000 0.982 448 E CA 1.242 57.644 56.400 0.002 0.000 0.800 448 E CB 0.034 29.738 29.700 0.006 0.000 0.756 448 E HN 0.438 nan 8.360 nan 0.000 0.449 449 K N 1.024 121.473 120.400 0.081 0.000 2.026 449 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 449 K C 1.825 178.564 176.600 0.231 0.000 1.048 449 K CA 1.670 58.047 56.287 0.150 0.000 0.929 449 K CB -0.637 31.983 32.500 0.201 0.000 0.713 449 K HN 0.155 nan 8.250 nan 0.000 0.439 450 A N 0.811 123.796 122.820 0.274 0.000 1.892 450 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 450 A C 2.332 180.107 177.584 0.318 0.000 1.188 450 A CA 1.997 54.243 52.037 0.348 0.000 0.631 450 A CB -0.827 18.331 19.000 0.263 0.000 0.822 450 A HN 0.392 nan 8.150 nan 0.000 0.447 451 I N 0.308 121.063 120.570 0.308 0.000 2.264 451 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 451 I C 2.644 178.935 176.117 0.290 0.000 1.111 451 I CA 1.937 63.442 61.300 0.342 0.000 1.382 451 I CB -0.366 37.730 38.000 0.161 0.000 1.060 451 I HN 0.631 nan 8.210 nan 0.000 0.418 452 E N 0.893 121.198 120.200 0.176 0.000 2.170 452 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 452 E C 2.261 178.921 176.600 0.101 0.000 0.981 452 E CA 0.769 57.249 56.400 0.133 0.000 0.830 452 E CB -0.309 29.444 29.700 0.087 0.000 0.775 452 E HN 0.471 nan 8.360 nan 0.000 0.470 453 I N 0.982 121.605 120.570 0.087 0.000 2.163 453 I HA -0.275 3.894 4.170 -0.000 0.000 0.243 453 I C 2.525 178.637 176.117 -0.008 0.000 1.085 453 I CA 0.899 62.217 61.300 0.031 0.000 1.347 453 I CB -0.215 37.801 38.000 0.026 0.000 1.044 453 I HN 0.140 nan 8.210 nan 0.000 0.408 454 L N 0.891 122.091 121.223 -0.038 0.000 2.056 454 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 454 L C 2.614 179.476 176.870 -0.013 0.000 1.078 454 L CA 1.721 56.469 54.840 -0.154 0.000 0.749 454 L CB -0.919 40.871 42.059 -0.448 0.000 0.901 454 L HN 0.153 nan 8.230 nan 0.000 0.433 455 R N -0.340 120.250 120.500 0.151 0.000 2.081 455 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 455 R C 1.630 177.992 176.300 0.104 0.000 1.131 455 R CA 1.884 58.116 56.100 0.220 0.000 0.960 455 R CB -0.446 29.984 30.300 0.217 0.000 0.856 455 R HN 0.407 nan 8.270 nan 0.000 0.436 456 D N 0.578 121.015 120.400 0.062 0.000 2.178 456 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 456 D C 1.787 178.096 176.300 0.015 0.000 0.974 456 D CA 0.890 54.910 54.000 0.033 0.000 0.841 456 D CB -0.102 40.711 40.800 0.022 0.000 0.953 456 D HN 0.440 nan 8.370 nan 0.000 0.478 457 E N 0.480 120.680 120.200 0.000 0.000 2.051 457 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 457 E C 2.370 178.966 176.600 -0.007 0.000 0.991 457 E CA 0.573 56.965 56.400 -0.015 0.000 0.799 457 E CB -0.031 29.644 29.700 -0.041 0.000 0.748 457 E HN 0.320 nan 8.360 nan 0.000 0.449 458 I N 1.020 121.598 120.570 0.012 0.000 2.179 458 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 458 I C 2.651 178.775 176.117 0.011 0.000 1.088 458 I CA 1.257 62.571 61.300 0.024 0.000 1.357 458 I CB -0.364 37.684 38.000 0.081 0.000 1.051 458 I HN 0.165 nan 8.210 nan 0.000 0.409 459 E N 0.992 121.206 120.200 0.024 0.000 2.051 459 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 459 E C 2.384 178.980 176.600 -0.006 0.000 0.991 459 E CA 1.358 57.767 56.400 0.014 0.000 0.799 459 E CB -0.007 29.709 29.700 0.026 0.000 0.748 459 E HN 0.359 nan 8.360 nan 0.000 0.449 460 M N -0.036 119.558 119.600 -0.009 0.000 2.117 460 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 460 M C 2.445 178.720 176.300 -0.043 0.000 1.065 460 M CA 1.285 56.573 55.300 -0.020 0.000 1.114 460 M CB 0.018 32.610 32.600 -0.014 0.000 1.361 460 M HN -0.019 nan 8.290 nan 0.000 0.408 461 S N 0.004 115.669 115.700 -0.057 0.000 2.423 461 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 461 S C 1.825 176.332 174.600 -0.155 0.000 1.014 461 S CA 1.074 59.205 58.200 -0.115 0.000 0.965 461 S CB -0.206 62.925 63.200 -0.116 0.000 0.785 461 S HN 0.425 nan 8.310 nan 0.000 0.495 462 M N 0.390 119.930 119.600 -0.101 0.000 2.200 462 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 462 M C 2.325 178.578 176.300 -0.078 0.000 1.066 462 M CA 1.114 56.358 55.300 -0.094 0.000 1.127 462 M CB -0.204 32.368 32.600 -0.046 0.000 1.379 462 M HN 0.110 nan 8.290 nan 0.000 0.420 463 R N 0.545 121.011 120.500 -0.057 0.000 2.081 463 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 463 R C 1.748 178.018 176.300 -0.051 0.000 1.131 463 R CA 1.413 57.488 56.100 -0.041 0.000 0.960 463 R CB -0.251 30.032 30.300 -0.029 0.000 0.856 463 R HN 0.184 nan 8.270 nan 0.000 0.436 464 L N 0.051 121.232 121.223 -0.070 0.000 2.313 464 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 464 L C 1.807 178.613 176.870 -0.107 0.000 1.119 464 L CA 1.242 56.036 54.840 -0.075 0.000 0.809 464 L CB -0.229 41.784 42.059 -0.077 0.000 0.933 464 L HN 0.256 nan 8.230 nan 0.000 0.449 465 L N -1.111 120.021 121.223 -0.152 0.000 2.341 465 L HA 0.136 4.476 4.340 -0.000 0.000 0.214 465 L C 1.265 178.083 176.870 -0.087 0.000 1.115 465 L CA 0.768 55.503 54.840 -0.176 0.000 0.820 465 L CB -0.112 41.795 42.059 -0.253 0.000 0.944 465 L HN 0.474 nan 8.230 nan 0.000 0.452 466 G N 0.463 109.225 108.800 -0.062 0.000 2.142 466 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.225 466 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.225 466 G C -0.011 174.873 174.900 -0.026 0.000 1.015 466 G CA 0.160 45.240 45.100 -0.033 0.000 0.716 466 G HN 0.287 nan 8.290 nan 0.000 0.508 467 V N -2.955 116.940 119.914 -0.032 0.000 2.919 467 V HA 0.954 5.074 4.120 -0.000 0.000 0.316 467 V C 0.790 176.876 176.094 -0.013 0.000 1.077 467 V CA 0.288 62.578 62.300 -0.018 0.000 0.977 467 V CB 1.807 33.619 31.823 -0.017 0.000 1.039 467 V HN 0.922 nan 8.190 nan 0.000 0.441 468 T N -1.928 112.624 114.554 -0.002 0.000 3.084 468 T HA 0.474 4.824 4.350 -0.000 0.000 0.270 468 T C 0.287 174.993 174.700 0.010 0.000 1.008 468 T CA 0.391 62.493 62.100 0.002 0.000 0.900 468 T CB -0.565 68.306 68.868 0.004 0.000 1.084 468 T HN 1.633 nan 8.240 nan 0.000 0.538 469 S N 0.236 115.944 115.700 0.013 0.000 2.579 469 S HA 0.411 4.881 4.470 -0.000 0.000 0.290 469 S C 0.292 174.906 174.600 0.023 0.000 1.123 469 S CA -0.944 57.269 58.200 0.021 0.000 0.894 469 S CB 0.520 63.734 63.200 0.024 0.000 1.095 469 S HN -0.088 nan 8.310 nan 0.000 0.450 470 I N 1.271 121.857 120.570 0.027 0.000 2.479 470 I HA -0.222 3.948 4.170 -0.000 0.000 0.258 470 I C 2.528 178.661 176.117 0.028 0.000 1.165 470 I CA 2.122 63.439 61.300 0.029 0.000 1.422 470 I CB -1.847 36.172 38.000 0.031 0.000 1.087 470 I HN 0.933 nan 8.210 nan 0.000 0.441 471 A N -0.228 122.608 122.820 0.027 0.000 2.072 471 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 471 A C 2.218 179.815 177.584 0.022 0.000 1.156 471 A CA 0.546 52.597 52.037 0.025 0.000 0.701 471 A CB -0.361 18.654 19.000 0.025 0.000 0.816 471 A HN 0.401 nan 8.150 nan 0.000 0.458 472 E N -0.163 120.049 120.200 0.020 0.000 2.204 472 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 472 E C -0.120 176.493 176.600 0.021 0.000 0.989 472 E CA 0.029 56.440 56.400 0.018 0.000 0.824 472 E CB -0.214 29.493 29.700 0.013 0.000 0.756 472 E HN 0.551 nan 8.360 nan 0.000 0.477 473 L N 2.695 123.933 121.223 0.024 0.000 2.737 473 L HA -0.051 4.289 4.340 -0.000 0.000 0.288 473 L C 0.390 177.285 176.870 0.041 0.000 1.185 473 L CA 0.626 55.487 54.840 0.034 0.000 1.127 473 L CB -0.330 41.752 42.059 0.040 0.000 1.432 473 L HN 0.001 nan 8.230 nan 0.000 0.449 474 K N 3.604 124.030 120.400 0.043 0.000 2.303 474 K HA 0.401 4.721 4.320 -0.000 0.000 0.233 474 K C -1.721 174.914 176.600 0.057 0.000 1.046 474 K CA -1.761 54.553 56.287 0.044 0.000 0.895 474 K CB 1.265 33.785 32.500 0.034 0.000 1.220 474 K HN -0.081 nan 8.250 nan 0.000 0.470 475 P HA -0.133 nan 4.420 nan 0.000 0.223 475 P C 0.206 177.546 177.300 0.067 0.000 1.151 475 P CA 1.108 64.245 63.100 0.062 0.000 0.787 475 P CB 0.131 31.860 31.700 0.047 0.000 0.788 476 D N -1.024 119.411 120.400 0.058 0.000 2.363 476 D HA -0.056 4.583 4.640 -0.000 0.000 0.226 476 D C 1.304 177.648 176.300 0.073 0.000 1.020 476 D CA 0.294 54.328 54.000 0.057 0.000 0.892 476 D CB -0.329 40.496 40.800 0.042 0.000 0.900 476 D HN 0.112 nan 8.370 nan 0.000 0.531 477 L N 0.423 121.699 121.223 0.089 0.000 2.610 477 L HA 0.186 4.526 4.340 -0.000 0.000 0.232 477 L C 0.527 177.512 176.870 0.191 0.000 1.149 477 L CA 0.626 55.538 54.840 0.120 0.000 0.872 477 L CB -0.327 41.797 42.059 0.108 0.000 0.992 477 L HN 0.100 nan 8.230 nan 0.000 0.447 478 L N -1.154 120.161 121.223 0.154 0.000 2.354 478 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 478 L C -0.664 176.267 176.870 0.102 0.000 1.005 478 L CA -0.877 54.052 54.840 0.149 0.000 0.819 478 L CB 1.952 44.084 42.059 0.121 0.000 1.311 478 L HN -0.209 nan 8.230 nan 0.000 0.423 479 D N 2.702 123.162 120.400 0.101 0.000 2.456 479 D HA 0.276 4.916 4.640 -0.000 0.000 0.219 479 D C 0.251 176.590 176.300 0.066 0.000 1.126 479 D CA -0.097 53.950 54.000 0.078 0.000 0.890 479 D CB 0.761 41.614 40.800 0.088 0.000 1.025 479 D HN 0.387 nan 8.370 nan 0.000 0.511 480 L N 2.684 123.935 121.223 0.046 0.000 2.685 480 L HA 0.072 4.412 4.340 -0.000 0.000 0.233 480 L C 1.961 178.846 176.870 0.024 0.000 1.173 480 L CA -0.048 54.812 54.840 0.034 0.000 0.961 480 L CB -0.110 41.965 42.059 0.028 0.000 1.217 480 L HN 0.348 nan 8.230 nan 0.000 0.478 481 S N -1.577 114.135 115.700 0.019 0.000 2.453 481 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 481 S C 1.512 176.113 174.600 0.002 0.000 1.005 481 S CA 1.037 59.241 58.200 0.006 0.000 0.949 481 S CB -0.475 62.721 63.200 -0.006 0.000 0.774 481 S HN 0.489 nan 8.310 nan 0.000 0.510 482 T N -1.230 113.331 114.554 0.011 0.000 3.308 482 T HA 0.426 4.775 4.350 -0.000 0.000 0.270 482 T C 0.902 175.614 174.700 0.019 0.000 0.992 482 T CA -0.537 61.568 62.100 0.009 0.000 0.931 482 T CB -0.068 68.799 68.868 -0.002 0.000 1.142 482 T HN 0.273 nan 8.240 nan 0.000 0.525 483 L N 0.543 121.774 121.223 0.013 0.000 2.201 483 L HA 0.115 4.455 4.340 -0.000 0.000 0.212 483 L C 1.343 178.210 176.870 -0.006 0.000 1.105 483 L CA 1.112 55.953 54.840 0.001 0.000 0.775 483 L CB -0.006 42.050 42.059 -0.005 0.000 0.913 483 L HN 0.248 nan 8.230 nan 0.000 0.440 484 K N -0.081 120.318 120.400 -0.001 0.000 2.498 484 K HA 0.251 4.571 4.320 -0.000 0.000 0.207 484 K C 0.295 176.896 176.600 0.001 0.000 1.033 484 K CA 0.085 56.371 56.287 -0.002 0.000 1.138 484 K CB 0.809 33.309 32.500 -0.001 0.000 0.860 484 K HN 0.065 nan 8.250 nan 0.000 0.490 485 A N 2.001 124.823 122.820 0.004 0.000 3.215 485 A HA 0.152 4.472 4.320 -0.000 0.000 0.269 485 A C 0.126 177.715 177.584 0.008 0.000 1.517 485 A CA -0.357 51.684 52.037 0.005 0.000 1.221 485 A CB -0.288 18.716 19.000 0.007 0.000 1.160 485 A HN 0.118 nan 8.150 nan 0.000 0.620 486 R N 1.866 122.370 120.500 0.007 0.000 2.230 486 R HA 0.316 4.656 4.340 -0.000 0.000 0.337 486 R C -0.590 175.719 176.300 0.015 0.000 1.063 486 R CA 0.259 56.365 56.100 0.010 0.000 0.935 486 R CB 0.317 30.623 30.300 0.010 0.000 1.121 486 R HN 0.535 nan 8.270 nan 0.000 0.486 487 T N -0.465 114.098 114.554 0.015 0.000 2.945 487 T HA 0.468 4.818 4.350 -0.000 0.000 0.286 487 T C -0.186 174.526 174.700 0.019 0.000 1.025 487 T CA -0.748 61.360 62.100 0.013 0.000 1.039 487 T CB 2.144 71.016 68.868 0.007 0.000 1.068 487 T HN 0.147 nan 8.240 nan 0.000 0.497 488 V N 1.728 121.652 119.914 0.017 0.000 2.350 488 V HA 0.645 4.765 4.120 -0.000 0.000 0.285 488 V C 0.958 177.058 176.094 0.009 0.000 1.014 488 V CA -0.732 61.580 62.300 0.020 0.000 0.831 488 V CB 1.064 32.901 31.823 0.023 0.000 1.000 488 V HN 1.235 nan 8.190 nan 0.000 0.433 489 G N 3.214 112.018 108.800 0.007 0.000 2.503 489 G HA2 0.479 4.439 3.960 -0.000 0.000 0.257 489 G HA3 0.479 4.439 3.960 -0.000 0.000 0.257 489 G C 0.121 175.019 174.900 -0.003 0.000 1.214 489 G CA -0.356 44.743 45.100 -0.002 0.000 0.839 489 G HN 1.013 nan 8.290 nan 0.000 0.559 490 V N 0.345 120.253 119.914 -0.011 0.000 2.814 490 V HA 0.189 4.309 4.120 -0.000 0.000 0.307 490 V C -1.743 174.345 176.094 -0.010 0.000 1.089 490 V CA -1.665 60.627 62.300 -0.013 0.000 1.212 490 V CB -0.454 31.356 31.823 -0.021 0.000 0.912 490 V HN 0.586 nan 8.190 nan 0.000 0.497 491 P HA 0.107 nan 4.420 nan 0.000 0.262 491 P C -0.099 177.200 177.300 -0.002 0.000 1.182 491 P CA 0.231 63.331 63.100 0.000 0.000 0.761 491 P CB 0.058 31.760 31.700 0.003 0.000 0.795 492 N N 1.921 120.624 118.700 0.005 0.000 2.395 492 N HA -0.088 4.652 4.740 -0.000 0.000 0.246 492 N C -0.141 175.377 175.510 0.014 0.000 1.246 492 N CA 0.103 53.157 53.050 0.006 0.000 0.879 492 N CB 0.246 38.743 38.487 0.016 0.000 1.098 492 N HN 0.249 nan 8.380 nan 0.000 0.444 493 D N 3.380 123.790 120.400 0.016 0.000 2.470 493 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 493 D C 1.047 177.396 176.300 0.081 0.000 1.196 493 D CA -0.220 53.803 54.000 0.039 0.000 0.979 493 D CB 0.219 41.030 40.800 0.018 0.000 1.059 493 D HN 0.427 nan 8.370 nan 0.000 0.515 494 V N 4.362 124.314 119.914 0.062 0.000 2.231 494 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 494 V C 2.613 178.754 176.094 0.077 0.000 1.058 494 V CA 1.559 63.896 62.300 0.061 0.000 1.022 494 V CB -0.465 31.384 31.823 0.043 0.000 0.640 494 V HN 0.608 nan 8.190 nan 0.000 0.445 495 L N -1.634 119.637 121.223 0.080 0.000 2.046 495 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 495 L C 2.487 179.417 176.870 0.100 0.000 1.077 495 L CA 2.121 57.007 54.840 0.076 0.000 0.747 495 L CB -0.689 41.411 42.059 0.068 0.000 0.896 495 L HN 0.460 nan 8.230 nan 0.000 0.432 496 Y N 1.111 121.427 120.300 0.027 0.000 2.220 496 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 496 Y C 2.530 178.466 175.900 0.060 0.000 1.129 496 Y CA 1.433 59.555 58.100 0.037 0.000 1.161 496 Y CB -0.172 38.297 38.460 0.014 0.000 0.997 496 Y HN 0.177 nan 8.280 nan 0.000 0.522 497 N N 0.526 119.375 118.700 0.247 0.000 2.188 497 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 497 N C 1.697 177.272 175.510 0.108 0.000 1.018 497 N CA 1.485 54.644 53.050 0.181 0.000 0.858 497 N CB -0.316 38.260 38.487 0.149 0.000 0.989 497 N HN 0.556 nan 8.380 nan 0.000 0.426 498 E N 0.463 120.707 120.200 0.073 0.000 2.268 498 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 498 E C 1.545 178.154 176.600 0.015 0.000 0.995 498 E CA 0.556 56.983 56.400 0.044 0.000 0.836 498 E CB 0.348 30.069 29.700 0.035 0.000 0.763 498 E HN 0.259 nan 8.360 nan 0.000 0.491 499 V N -1.775 118.128 119.914 -0.018 0.000 3.590 499 V HA 0.084 4.204 4.120 -0.000 0.000 0.265 499 V C 0.640 176.694 176.094 -0.068 0.000 1.239 499 V CA -0.267 62.002 62.300 -0.053 0.000 1.117 499 V CB -0.787 30.988 31.823 -0.079 0.000 0.818 499 V HN 0.089 nan 8.190 nan 0.000 0.451 500 Y N 3.276 123.473 120.300 -0.171 0.000 2.359 500 Y HA 0.487 5.037 4.550 -0.000 0.000 0.330 500 Y C 0.258 176.112 175.900 -0.077 0.000 1.143 500 Y CA -0.613 57.388 58.100 -0.164 0.000 1.318 500 Y CB 0.627 38.982 38.460 -0.175 0.000 1.234 500 Y HN 0.450 nan 8.280 nan 0.000 0.522 501 E N 4.276 123.972 120.200 -0.839 0.000 2.210 501 E HA 0.487 4.837 4.350 -0.000 0.000 0.266 501 E C -0.298 175.830 176.600 -0.788 0.000 0.883 501 E CA -1.063 55.011 56.400 -0.544 0.000 0.761 501 E CB 1.672 31.184 29.700 -0.313 0.000 1.156 501 E HN 0.852 nan 8.360 nan 0.000 0.412 502 G N 2.772 111.412 108.800 -0.266 0.000 2.599 502 G HA2 0.326 4.286 3.960 -0.000 0.000 0.264 502 G HA3 0.326 4.286 3.960 -0.000 0.000 0.264 502 G C -1.716 173.151 174.900 -0.055 0.000 1.200 502 G CA -0.831 44.261 45.100 -0.012 0.000 0.896 502 G HN 0.391 nan 8.290 nan 0.000 0.536 503 P HA 0.193 nan 4.420 nan 0.000 0.272 503 P C -0.432 176.865 177.300 -0.005 0.000 1.248 503 P CA 0.078 63.176 63.100 -0.003 0.000 0.799 503 P CB 0.460 32.173 31.700 0.023 0.000 0.997 504 T N 0.261 114.808 114.554 -0.011 0.000 2.886 504 T HA 0.458 4.807 4.350 -0.000 0.000 0.292 504 T C 0.279 174.971 174.700 -0.012 0.000 1.012 504 T CA -0.491 61.602 62.100 -0.012 0.000 0.982 504 T CB 0.851 69.707 68.868 -0.020 0.000 1.018 504 T HN 0.151 nan 8.240 nan 0.000 0.451 505 L N 1.333 122.549 121.223 -0.011 0.000 2.476 505 L HA 0.387 4.727 4.340 -0.000 0.000 0.255 505 L C 1.576 178.422 176.870 -0.041 0.000 1.218 505 L CA -0.384 54.441 54.840 -0.025 0.000 0.819 505 L CB 0.157 42.202 42.059 -0.024 0.000 1.119 505 L HN 0.572 nan 8.230 nan 0.000 0.485 506 T N -1.209 113.304 114.554 -0.069 0.000 2.680 506 T HA -0.028 4.322 4.350 -0.000 0.000 0.314 506 T C 0.836 175.467 174.700 -0.115 0.000 1.045 506 T CA 0.249 62.292 62.100 -0.094 0.000 1.025 506 T CB 0.613 69.405 68.868 -0.126 0.000 1.000 506 T HN 0.742 nan 8.240 nan 0.000 0.535 507 E N -0.225 119.903 120.200 -0.121 0.000 2.306 507 E HA 0.272 4.622 4.350 -0.000 0.000 0.201 507 E C -0.755 175.852 176.600 0.012 0.000 0.874 507 E CA -0.151 56.219 56.400 -0.050 0.000 0.972 507 E CB 0.385 30.086 29.700 0.001 0.000 0.957 507 E HN 0.606 nan 8.360 nan 0.000 0.492 508 F N 0.660 120.607 119.950 -0.004 0.000 2.173 508 F HA -0.131 4.396 4.527 -0.000 0.000 0.427 508 F C -0.239 175.559 175.800 -0.004 0.000 1.297 508 F CA -0.375 57.622 58.000 -0.004 0.000 1.326 508 F CB -0.482 38.516 39.000 -0.003 0.000 3.553 508 F HN -0.095 nan 8.300 nan 0.000 0.499 509 E N 2.307 122.621 120.200 0.191 0.000 2.452 509 E HA 0.337 4.687 4.350 -0.000 0.000 0.261 509 E C 1.277 177.939 176.600 0.104 0.000 0.987 509 E CA 1.191 57.658 56.400 0.112 0.000 0.926 509 E CB 0.413 30.165 29.700 0.087 0.000 0.934 509 E HN 0.623 nan 8.360 nan 0.000 0.452 510 D N 2.772 123.210 120.400 0.064 0.000 2.160 510 D HA -0.049 4.591 4.640 -0.000 0.000 0.189 510 D C 0.701 177.016 176.300 0.025 0.000 1.003 510 D CA 2.186 56.211 54.000 0.041 0.000 0.846 510 D CB -0.083 nan 40.800 nan 0.000 0.949 510 D HN 0.669 nan 8.370 nan 0.000 0.446 511 A N 0.000 122.834 122.820 0.023 0.000 2.254 511 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 511 A CA 0.000 52.043 52.037 0.010 0.000 0.836 511 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486