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 3kos_1_A DATA FIRST_RESID 93 DATA SEQUENCE QEKLKIGVVG TFAIGCLFPL LSDFKRSYPH IDLHISTHNN RVDPAAEGLD DATA SEQUENCE YTIRYGGGAW HDTDAQYLCS ALXSPLCSPT LASQIQTPAD ILKFPLLRSY DATA SEQUENCE RRDEWALWXQ TVGEAPPSPT HNVXVFDSSV TXLEAAQAGX GVAIAPVRXF DATA SEQUENCE THLLSSERIV QPFLTQIDLG SYWITRLQSR PETPAXREFS RWLTGVLHKT 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 93 Q HA 0.000 nan 4.340 nan 0.000 0.214 93 Q C 0.000 176.046 176.000 0.077 0.000 1.003 93 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 93 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 94 E N 1.378 121.633 120.200 0.092 0.000 2.175 94 E HA 0.374 4.723 4.350 -0.002 0.000 0.278 94 E C -0.557 176.076 176.600 0.055 0.000 0.969 94 E CA -0.636 55.808 56.400 0.074 0.000 0.796 94 E CB 2.255 32.018 29.700 0.106 0.000 1.104 94 E HN 0.211 nan 8.360 nan 0.000 0.395 95 K N 2.987 123.403 120.400 0.026 0.000 2.270 95 K HA 0.293 4.612 4.320 -0.002 0.000 0.276 95 K C -1.152 175.435 176.600 -0.022 0.000 1.023 95 K CA -0.460 55.831 56.287 0.007 0.000 0.955 95 K CB 0.502 32.955 32.500 -0.079 0.000 0.975 95 K HN 0.263 nan 8.250 nan 0.000 0.471 96 L N 3.758 124.979 121.223 -0.003 0.000 2.476 96 L HA 0.399 4.737 4.340 -0.002 0.000 0.269 96 L C -1.549 175.275 176.870 -0.075 0.000 0.965 96 L CA -0.227 54.573 54.840 -0.067 0.000 0.845 96 L CB 1.654 43.672 42.059 -0.069 0.000 1.259 96 L HN 0.609 nan 8.230 nan 0.000 0.403 97 K N 6.151 126.477 120.400 -0.124 0.000 2.339 97 K HA 0.677 4.996 4.320 -0.002 0.000 0.264 97 K C -1.529 175.019 176.600 -0.088 0.000 0.986 97 K CA -0.484 55.751 56.287 -0.087 0.000 0.866 97 K CB 0.970 33.399 32.500 -0.118 0.000 1.103 97 K HN 0.692 nan 8.250 nan 0.000 0.441 98 I N 2.721 123.252 120.570 -0.066 0.000 2.499 98 I HA 0.307 4.476 4.170 -0.002 0.000 0.288 98 I C 0.153 176.283 176.117 0.023 0.000 1.048 98 I CA -1.089 60.179 61.300 -0.052 0.000 1.062 98 I CB 2.181 40.068 38.000 -0.189 0.000 1.238 98 I HN 0.694 nan 8.210 nan 0.000 0.426 99 G N 5.715 114.561 108.800 0.077 0.000 2.347 99 G HA2 0.574 4.532 3.960 -0.002 0.000 0.314 99 G HA3 0.574 4.532 3.960 -0.002 0.000 0.314 99 G C -0.791 174.235 174.900 0.211 0.000 1.126 99 G CA -0.271 44.940 45.100 0.186 0.000 0.929 99 G HN 0.321 nan 8.290 nan 0.000 0.441 100 V N 3.541 123.444 119.914 -0.018 0.000 2.448 100 V HA 0.290 4.409 4.120 -0.002 0.000 0.295 100 V C 0.572 176.280 176.094 -0.643 0.000 1.025 100 V CA -0.983 61.201 62.300 -0.193 0.000 0.859 100 V CB 1.597 33.385 31.823 -0.058 0.000 0.988 100 V HN 0.621 nan 8.190 nan 0.000 0.431 101 V N 5.444 124.943 119.914 -0.691 0.000 2.617 101 V HA 0.184 4.303 4.120 -0.002 0.000 0.304 101 V C 1.632 177.575 176.094 -0.251 0.000 1.040 101 V CA 1.407 63.392 62.300 -0.525 0.000 1.149 101 V CB 1.137 32.953 31.823 -0.012 0.000 0.914 101 V HN 1.070 nan 8.190 nan 0.000 0.487 102 G N 4.465 113.148 108.800 -0.195 0.000 2.442 102 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 102 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 102 G C 1.319 176.118 174.900 -0.167 0.000 1.141 102 G CA 1.294 46.299 45.100 -0.158 0.000 0.763 102 G HN 0.802 nan 8.290 nan 0.000 0.554 103 T N 0.491 114.997 114.554 -0.081 0.000 2.720 103 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 103 T C 1.926 176.453 174.700 -0.290 0.000 1.037 103 T CA 1.224 63.252 62.100 -0.120 0.000 1.144 103 T CB -0.284 68.607 68.868 0.039 0.000 0.864 103 T HN 0.277 nan 8.240 nan 0.000 0.444 104 F N 1.700 121.386 119.950 -0.441 0.000 2.206 104 F HA 0.106 4.631 4.527 -0.002 0.000 0.298 104 F C 2.409 177.891 175.800 -0.530 0.000 1.090 104 F CA 0.779 58.411 58.000 -0.613 0.000 1.323 104 F CB -0.442 38.163 39.000 -0.658 0.000 1.028 104 F HN 0.130 nan 8.300 nan 0.000 0.492 105 A N 0.703 123.272 122.820 -0.419 0.000 1.883 105 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 105 A C 2.139 179.089 177.584 -1.058 0.000 1.186 105 A CA 1.914 53.412 52.037 -0.897 0.000 0.624 105 A CB -0.937 17.405 19.000 -1.098 0.000 0.822 105 A HN 0.368 nan 8.150 nan 0.000 0.444 106 I N -0.428 119.727 120.570 -0.692 0.000 2.286 106 I HA -0.111 4.058 4.170 -0.002 0.000 0.245 106 I C 2.530 178.373 176.117 -0.457 0.000 1.104 106 I CA 1.603 62.624 61.300 -0.464 0.000 1.397 106 I CB -1.839 35.987 38.000 -0.291 0.000 1.072 106 I HN 0.363 nan 8.210 nan 0.000 0.417 107 G N -1.608 106.884 108.800 -0.513 0.000 2.777 107 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.211 107 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.211 107 G C 1.532 176.133 174.900 -0.500 0.000 1.149 107 G CA 0.751 45.571 45.100 -0.466 0.000 0.785 107 G HN 0.466 nan 8.290 nan 0.000 0.536 108 C N -1.733 117.153 119.300 -0.690 0.000 3.108 108 C HA 0.366 4.825 4.460 -0.002 0.000 0.459 108 C C 2.192 176.843 174.990 -0.565 0.000 1.439 108 C CA 0.572 59.134 59.018 -0.760 0.000 2.376 108 C CB -0.612 26.309 27.740 -1.364 0.000 2.844 108 C HN 0.221 nan 8.230 nan 0.000 0.516 109 L N 1.298 122.140 121.223 -0.635 0.000 2.027 109 L HA 0.188 4.527 4.340 -0.002 0.000 0.206 109 L C 2.072 179.028 176.870 0.144 0.000 1.074 109 L CA 2.442 57.199 54.840 -0.139 0.000 0.745 109 L CB -1.061 41.031 42.059 0.055 0.000 0.898 109 L HN 0.336 nan 8.230 nan 0.000 0.433 110 F N 0.485 120.385 119.950 -0.083 0.000 2.126 110 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 110 F C -0.085 175.700 175.800 -0.025 0.000 1.096 110 F CA 0.959 58.934 58.000 -0.041 0.000 1.255 110 F CB -2.696 36.257 39.000 -0.079 0.000 0.997 110 F HN 0.220 nan 8.300 nan 0.000 0.479 111 P HA -0.104 nan 4.420 nan 0.000 0.222 111 P C 1.690 179.051 177.300 0.101 0.000 1.147 111 P CA 1.258 64.395 63.100 0.063 0.000 0.790 111 P CB -0.062 31.631 31.700 -0.011 0.000 0.780 112 L N -2.045 119.273 121.223 0.158 0.000 2.567 112 L HA 0.094 4.432 4.340 -0.002 0.000 0.225 112 L C 2.052 179.171 176.870 0.414 0.000 1.119 112 L CA 0.064 55.074 54.840 0.283 0.000 0.871 112 L CB -0.449 41.776 42.059 0.276 0.000 1.036 112 L HN -0.050 nan 8.230 nan 0.000 0.459 113 L N -0.093 121.306 121.223 0.293 0.000 2.131 113 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 113 L C 2.825 179.778 176.870 0.138 0.000 1.092 113 L CA 1.677 56.651 54.840 0.224 0.000 0.759 113 L CB -0.406 41.750 42.059 0.162 0.000 0.903 113 L HN 0.444 nan 8.230 nan 0.000 0.435 114 S N -1.365 114.400 115.700 0.108 0.000 2.402 114 S HA -0.236 4.232 4.470 -0.002 0.000 0.229 114 S C 1.570 176.201 174.600 0.052 0.000 1.021 114 S CA 1.398 59.629 58.200 0.052 0.000 0.974 114 S CB -0.339 62.882 63.200 0.034 0.000 0.800 114 S HN 0.440 nan 8.310 nan 0.000 0.484 115 D N 0.546 121.037 120.400 0.152 0.000 2.144 115 D HA -0.083 4.556 4.640 -0.002 0.000 0.200 115 D C 1.570 177.901 176.300 0.051 0.000 0.978 115 D CA 0.961 55.085 54.000 0.207 0.000 0.833 115 D CB -0.377 40.676 40.800 0.422 0.000 0.961 115 D HN 0.397 nan 8.370 nan 0.000 0.470 116 F N 1.119 120.816 119.950 -0.421 0.000 2.134 116 F HA -0.116 4.411 4.527 -0.001 0.000 0.299 116 F C 2.353 177.885 175.800 -0.448 0.000 1.097 116 F CA 2.516 59.836 58.000 -1.133 0.000 1.264 116 F CB -0.742 37.340 39.000 -1.530 0.000 1.001 116 F HN -0.001 nan 8.300 nan 0.000 0.479 117 K N 1.067 121.263 120.400 -0.339 0.000 2.057 117 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 117 K C 2.276 178.699 176.600 -0.295 0.000 1.049 117 K CA 1.651 57.745 56.287 -0.321 0.000 0.931 117 K CB -1.209 31.219 32.500 -0.121 0.000 0.714 117 K HN 0.524 nan 8.250 nan 0.000 0.440 118 R N 0.253 120.630 120.500 -0.205 0.000 2.083 118 R HA -0.110 4.229 4.340 -0.002 0.000 0.237 118 R C 2.384 178.540 176.300 -0.240 0.000 1.137 118 R CA 2.141 58.145 56.100 -0.160 0.000 0.951 118 R CB -0.345 29.910 30.300 -0.076 0.000 0.851 118 R HN 0.453 nan 8.270 nan 0.000 0.434 119 S N -1.108 114.388 115.700 -0.341 0.000 2.414 119 S HA -0.023 4.446 4.470 -0.002 0.000 0.227 119 S C -0.183 173.896 174.600 -0.869 0.000 1.022 119 S CA 0.676 58.554 58.200 -0.536 0.000 0.958 119 S CB 0.177 63.104 63.200 -0.456 0.000 0.797 119 S HN 0.392 nan 8.310 nan 0.000 0.493 120 Y N 0.541 120.529 120.300 -0.518 0.000 2.490 120 Y HA 0.307 4.856 4.550 -0.001 0.000 0.346 120 Y C -2.162 173.372 175.900 -0.611 0.000 1.023 120 Y CA -1.894 55.875 58.100 -0.551 0.000 1.142 120 Y CB 0.964 38.936 38.460 -0.813 0.000 1.126 120 Y HN 0.102 nan 8.280 nan 0.000 0.647 121 P HA -0.201 nan 4.420 nan 0.000 0.225 121 P C 0.956 178.216 177.300 -0.066 0.000 1.148 121 P CA 1.612 64.629 63.100 -0.138 0.000 0.779 121 P CB 0.080 31.744 31.700 -0.060 0.000 0.780 122 H N -1.405 117.643 119.070 -0.037 0.000 2.547 122 H HA 0.238 4.793 4.556 -0.002 0.000 0.266 122 H C 0.586 175.935 175.328 0.034 0.000 0.988 122 H CA -0.273 55.779 56.048 0.007 0.000 1.147 122 H CB -0.568 29.211 29.762 0.028 0.000 1.365 122 H HN 0.154 nan 8.280 nan 0.000 0.589 123 I N 2.362 122.745 120.570 -0.311 0.000 2.336 123 I HA 0.029 4.198 4.170 -0.002 0.000 0.292 123 I C -0.249 175.880 176.117 0.021 0.000 0.991 123 I CA -0.721 60.507 61.300 -0.119 0.000 1.227 123 I CB 1.620 39.580 38.000 -0.067 0.000 1.366 123 I HN -0.054 nan 8.210 nan 0.000 0.466 124 D N 7.341 127.784 120.400 0.072 0.000 2.441 124 D HA 0.207 4.845 4.640 -0.002 0.000 0.221 124 D C -0.898 175.506 176.300 0.173 0.000 1.156 124 D CA -0.444 53.616 54.000 0.101 0.000 0.896 124 D CB 0.710 41.590 40.800 0.134 0.000 1.028 124 D HN 0.170 nan 8.370 nan 0.000 0.509 125 L N 5.577 126.867 121.223 0.113 0.000 2.260 125 L HA 0.300 4.639 4.340 -0.002 0.000 0.289 125 L C -0.770 176.110 176.870 0.017 0.000 1.057 125 L CA -0.244 54.647 54.840 0.085 0.000 0.811 125 L CB 0.676 42.783 42.059 0.080 0.000 1.184 125 L HN 0.404 nan 8.230 nan 0.000 0.429 126 H N 7.021 126.057 119.070 -0.055 0.000 2.623 126 H HA 0.373 4.928 4.556 -0.002 0.000 0.299 126 H C -0.562 174.743 175.328 -0.040 0.000 1.052 126 H CA -0.510 55.515 56.048 -0.039 0.000 1.231 126 H CB 1.027 30.767 29.762 -0.036 0.000 1.389 126 H HN 0.529 nan 8.280 nan 0.000 0.469 127 I N 3.082 123.684 120.570 0.054 0.000 2.359 127 I HA 0.138 4.307 4.170 -0.002 0.000 0.294 127 I C 0.312 176.487 176.117 0.097 0.000 0.987 127 I CA -0.374 60.972 61.300 0.078 0.000 1.225 127 I CB 1.465 39.545 38.000 0.134 0.000 1.366 127 I HN 0.478 nan 8.210 nan 0.000 0.466 128 S N 2.820 118.580 115.700 0.101 0.000 2.570 128 S HA 0.737 5.206 4.470 -0.002 0.000 0.286 128 S C -0.400 174.255 174.600 0.092 0.000 1.099 128 S CA -0.728 57.533 58.200 0.101 0.000 0.913 128 S CB 1.981 65.235 63.200 0.090 0.000 1.085 128 S HN 0.667 nan 8.310 nan 0.000 0.480 129 T N -0.757 113.841 114.554 0.073 0.000 2.945 129 T HA 0.848 5.197 4.350 -0.002 0.000 0.286 129 T C -0.538 174.180 174.700 0.031 0.000 1.025 129 T CA -0.570 61.519 62.100 -0.019 0.000 1.039 129 T CB 0.894 69.749 68.868 -0.022 0.000 1.068 129 T HN 1.124 nan 8.240 nan 0.000 0.497 130 H N -0.575 118.510 119.070 0.025 0.000 2.960 130 H HA 0.612 5.167 4.556 -0.002 0.000 0.338 130 H C -0.227 175.114 175.328 0.023 0.000 1.261 130 H CA -1.085 54.974 56.048 0.019 0.000 1.136 130 H CB 0.600 30.365 29.762 0.005 0.000 1.875 130 H HN 0.518 nan 8.280 nan 0.000 0.550 131 N N 0.298 119.131 118.700 0.222 0.000 2.376 131 N HA 0.098 4.837 4.740 -0.002 0.000 0.249 131 N C -0.236 175.380 175.510 0.177 0.000 1.140 131 N CA -0.019 53.112 53.050 0.134 0.000 0.870 131 N CB -0.309 38.212 38.487 0.057 0.000 1.124 131 N HN 0.851 nan 8.380 nan 0.000 0.505 132 N N -0.537 118.423 118.700 0.433 0.000 2.972 132 N HA -0.216 4.523 4.740 -0.002 0.000 0.225 132 N C -1.128 174.435 175.510 0.088 0.000 0.883 132 N CA 1.010 54.242 53.050 0.304 0.000 1.010 132 N CB -0.715 37.905 38.487 0.222 0.000 1.052 132 N HN 0.362 nan 8.380 nan 0.000 0.598 133 R N 0.294 120.811 120.500 0.028 0.000 2.239 133 R HA 0.695 5.034 4.340 -0.002 0.000 0.332 133 R C -0.902 175.336 176.300 -0.104 0.000 0.988 133 R CA -0.428 55.646 56.100 -0.043 0.000 0.859 133 R CB 1.800 32.074 30.300 -0.043 0.000 1.148 133 R HN 0.089 nan 8.270 nan 0.000 0.482 134 V N 1.604 121.405 119.914 -0.187 0.000 3.048 134 V HA 0.412 4.531 4.120 -0.002 0.000 0.303 134 V C -1.729 174.251 176.094 -0.190 0.000 1.214 134 V CA -0.724 61.425 62.300 -0.251 0.000 0.984 134 V CB 2.698 34.164 31.823 -0.595 0.000 1.054 134 V HN 0.705 nan 8.190 nan 0.000 0.430 135 D N 5.798 126.116 120.400 -0.137 0.000 2.446 135 D HA 0.490 5.129 4.640 -0.002 0.000 0.251 135 D C -1.992 174.249 176.300 -0.099 0.000 1.137 135 D CA -1.872 52.068 54.000 -0.100 0.000 0.890 135 D CB 2.447 43.211 40.800 -0.059 0.000 1.071 135 D HN 0.288 nan 8.370 nan 0.000 0.528 136 P HA -0.121 nan 4.420 nan 0.000 0.215 136 P C 1.142 178.400 177.300 -0.070 0.000 1.153 136 P CA 1.259 64.300 63.100 -0.098 0.000 0.853 136 P CB 0.297 31.934 31.700 -0.104 0.000 0.788 137 A N 0.188 122.971 122.820 -0.060 0.000 1.877 137 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 137 A C 2.391 179.950 177.584 -0.042 0.000 1.186 137 A CA 2.326 54.335 52.037 -0.047 0.000 0.620 137 A CB -1.647 17.331 19.000 -0.037 0.000 0.822 137 A HN 0.201 nan 8.150 nan 0.000 0.443 138 A N -0.364 122.432 122.820 -0.040 0.000 1.940 138 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 138 A C 1.831 179.397 177.584 -0.031 0.000 1.176 138 A CA 1.645 53.663 52.037 -0.032 0.000 0.631 138 A CB -0.442 18.541 19.000 -0.029 0.000 0.814 138 A HN 0.644 nan 8.150 nan 0.000 0.446 139 E N -1.381 118.796 120.200 -0.038 0.000 2.479 139 E HA 0.253 4.602 4.350 -0.002 0.000 0.193 139 E C 0.904 177.482 176.600 -0.038 0.000 1.049 139 E CA 0.180 56.561 56.400 -0.031 0.000 0.870 139 E CB -0.097 29.587 29.700 -0.028 0.000 0.944 139 E HN 0.710 nan 8.360 nan 0.000 0.492 140 G N 2.231 111.003 108.800 -0.047 0.000 2.273 140 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.280 140 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.280 140 G C 0.130 174.989 174.900 -0.069 0.000 1.047 140 G CA 0.124 45.190 45.100 -0.057 0.000 0.869 140 G HN 0.161 nan 8.290 nan 0.000 0.502 141 L N -0.432 120.752 121.223 -0.066 0.000 2.417 141 L HA 0.320 4.659 4.340 -0.002 0.000 0.268 141 L C 1.264 178.074 176.870 -0.100 0.000 1.158 141 L CA -0.823 53.975 54.840 -0.069 0.000 0.819 141 L CB 0.523 42.553 42.059 -0.048 0.000 1.112 141 L HN 0.038 nan 8.230 nan 0.000 0.458 142 D N 0.428 120.747 120.400 -0.134 0.000 2.144 142 D HA -0.031 4.608 4.640 -0.002 0.000 0.207 142 D C -0.192 175.951 176.300 -0.261 0.000 0.970 142 D CA 1.677 55.533 54.000 -0.239 0.000 0.853 142 D CB 0.247 40.859 40.800 -0.313 0.000 1.007 142 D HN 0.227 nan 8.370 nan 0.000 0.469 143 Y N -0.165 120.080 120.300 -0.092 0.000 2.524 143 Y HA 0.377 4.926 4.550 -0.002 0.000 0.344 143 Y C -0.065 175.787 175.900 -0.080 0.000 1.012 143 Y CA -0.910 57.142 58.100 -0.079 0.000 1.068 143 Y CB 2.147 40.561 38.460 -0.076 0.000 1.249 143 Y HN -0.388 nan 8.280 nan 0.000 0.468 144 T N 4.038 118.661 114.554 0.115 0.000 2.812 144 T HA 0.586 4.935 4.350 -0.002 0.000 0.282 144 T C -0.464 174.229 174.700 -0.011 0.000 0.990 144 T CA -0.494 61.621 62.100 0.025 0.000 0.960 144 T CB 0.563 69.361 68.868 -0.117 0.000 0.948 144 T HN 0.316 nan 8.240 nan 0.000 0.438 145 I N 4.886 125.475 120.570 0.032 0.000 2.336 145 I HA 0.572 4.741 4.170 -0.002 0.000 0.292 145 I C 0.467 176.593 176.117 0.014 0.000 0.991 145 I CA -0.673 60.568 61.300 -0.098 0.000 1.227 145 I CB 0.775 38.620 38.000 -0.257 0.000 1.366 145 I HN 0.545 nan 8.210 nan 0.000 0.466 146 R N 5.263 125.783 120.500 0.033 0.000 2.781 146 R HA 0.411 4.750 4.340 -0.002 0.000 0.269 146 R C -1.936 174.579 176.300 0.358 0.000 1.025 146 R CA -0.952 55.266 56.100 0.196 0.000 0.914 146 R CB 1.707 31.997 30.300 -0.018 0.000 1.236 146 R HN 0.451 nan 8.270 nan 0.000 0.465 147 Y N 0.323 120.774 120.300 0.251 0.000 2.330 147 Y HA 0.633 5.182 4.550 -0.002 0.000 0.336 147 Y C -0.061 176.026 175.900 0.312 0.000 1.036 147 Y CA 1.009 59.168 58.100 0.099 0.000 1.125 147 Y CB 1.645 40.075 38.460 -0.050 0.000 1.194 147 Y HN 1.056 nan 8.280 nan 0.000 0.469 148 G N 2.303 111.029 108.800 -0.124 0.000 2.356 148 G HA2 0.290 4.249 3.960 -0.002 0.000 0.281 148 G HA3 0.290 4.249 3.960 -0.002 0.000 0.281 148 G C -0.094 174.611 174.900 -0.325 0.000 1.246 148 G CA -0.270 44.727 45.100 -0.171 0.000 0.889 148 G HN 0.964 nan 8.290 nan 0.000 0.486 149 G N -1.031 107.336 108.800 -0.721 0.000 3.126 149 G HA2 0.513 4.472 3.960 -0.002 0.000 0.224 149 G HA3 0.513 4.472 3.960 -0.002 0.000 0.224 149 G C 1.342 175.714 174.900 -0.880 0.000 1.142 149 G CA 1.500 46.274 45.100 -0.544 0.000 0.759 149 G HN 2.350 nan 8.290 nan 0.000 0.550 150 G N -0.885 106.810 108.800 -1.842 0.000 2.159 150 G HA2 0.024 3.983 3.960 -0.002 0.000 0.256 150 G HA3 0.024 3.983 3.960 -0.002 0.000 0.256 150 G C 0.789 175.045 174.900 -1.073 0.000 0.977 150 G CA 0.425 44.266 45.100 -2.098 0.000 0.652 150 G HN 1.377 nan 8.290 nan 0.000 0.531 151 A N 0.145 122.318 122.820 -1.077 0.000 2.713 151 A HA 0.538 4.857 4.320 -0.002 0.000 0.296 151 A C 0.657 177.842 177.584 -0.666 0.000 1.255 151 A CA -0.439 51.206 52.037 -0.653 0.000 0.955 151 A CB -0.144 18.549 19.000 -0.512 0.000 1.149 151 A HN 0.481 nan 8.150 nan 0.000 0.538 152 W N 1.459 122.506 121.300 -0.421 0.000 2.210 152 W HA 0.162 4.821 4.660 -0.002 0.000 0.330 152 W C 0.012 176.342 176.519 -0.316 0.000 1.334 152 W CA 0.187 57.297 57.345 -0.391 0.000 1.227 152 W CB 0.146 29.454 29.460 -0.254 0.000 1.178 152 W HN 0.425 nan 8.180 nan 0.000 0.560 153 H N 2.378 121.516 119.070 0.113 0.000 2.615 153 H HA -0.020 4.535 4.556 -0.002 0.000 0.363 153 H C 0.551 175.917 175.328 0.063 0.000 1.148 153 H CA 0.197 56.278 56.048 0.055 0.000 1.401 153 H CB 0.466 30.244 29.762 0.027 0.000 1.461 153 H HN 0.389 nan 8.280 nan 0.000 0.588 154 D N 0.649 121.150 120.400 0.170 0.000 2.751 154 D HA -0.155 4.484 4.640 -0.002 0.000 0.233 154 D C -0.552 175.795 176.300 0.078 0.000 1.149 154 D CA 1.089 55.147 54.000 0.097 0.000 0.682 154 D CB -1.538 39.309 40.800 0.079 0.000 1.068 154 D HN 0.444 nan 8.370 nan 0.000 0.429 155 T N 0.345 114.952 114.554 0.088 0.000 2.921 155 T HA 0.265 4.614 4.350 -0.002 0.000 0.297 155 T C -0.836 173.913 174.700 0.081 0.000 1.013 155 T CA -0.768 61.375 62.100 0.072 0.000 0.990 155 T CB 2.482 71.400 68.868 0.084 0.000 1.023 155 T HN -0.085 nan 8.240 nan 0.000 0.447 156 D N 2.480 122.929 120.400 0.082 0.000 2.347 156 D HA 0.547 5.186 4.640 -0.002 0.000 0.235 156 D C -0.548 175.831 176.300 0.131 0.000 1.149 156 D CA -0.276 53.788 54.000 0.105 0.000 0.850 156 D CB 0.601 41.468 40.800 0.112 0.000 1.061 156 D HN 0.661 nan 8.370 nan 0.000 0.487 157 A N 3.986 126.898 122.820 0.153 0.000 2.330 157 A HA 0.583 4.902 4.320 -0.002 0.000 0.327 157 A C -0.508 177.302 177.584 0.377 0.000 1.155 157 A CA -0.781 51.395 52.037 0.232 0.000 0.803 157 A CB 1.203 20.302 19.000 0.165 0.000 1.208 157 A HN 0.576 nan 8.150 nan 0.000 0.477 158 Q N 1.510 121.565 119.800 0.426 0.000 2.340 158 Q HA 0.477 4.816 4.340 -0.002 0.000 0.268 158 Q C -1.628 174.568 176.000 0.326 0.000 1.031 158 Q CA -0.655 55.366 55.803 0.365 0.000 0.804 158 Q CB 1.427 30.252 28.738 0.144 0.000 1.286 158 Q HN 0.753 nan 8.270 nan 0.000 0.448 159 Y N 4.386 124.629 120.300 -0.094 0.000 2.526 159 Y HA 0.060 4.609 4.550 -0.002 0.000 0.330 159 Y C -0.239 175.411 175.900 -0.417 0.000 1.156 159 Y CA 0.614 58.247 58.100 -0.778 0.000 1.419 159 Y CB 0.548 38.499 38.460 -0.848 0.000 1.250 159 Y HN 0.797 nan 8.280 nan 0.000 0.540 160 L N 5.016 125.739 121.223 -0.834 0.000 2.379 160 L HA 0.204 4.543 4.340 -0.002 0.000 0.190 160 L C 0.304 176.860 176.870 -0.524 0.000 1.111 160 L CA 0.505 55.053 54.840 -0.488 0.000 0.820 160 L CB -0.015 41.821 42.059 -0.372 0.000 1.046 160 L HN 0.783 nan 8.230 nan 0.000 0.485 161 C N -2.470 116.354 119.300 -0.793 0.000 3.312 161 C HA 0.566 5.025 4.460 -0.002 0.000 0.332 161 C C 0.162 174.919 174.990 -0.387 0.000 1.340 161 C CA -1.111 57.657 59.018 -0.417 0.000 1.265 161 C CB 0.893 28.594 27.740 -0.065 0.000 1.563 161 C HN 0.379 nan 8.230 nan 0.000 0.471 162 S N 0.769 116.457 115.700 -0.020 0.000 2.608 162 S HA 0.660 5.129 4.470 -0.002 0.000 0.261 162 S C 0.215 174.888 174.600 0.122 0.000 1.314 162 S CA 0.198 58.443 58.200 0.074 0.000 0.992 162 S CB 1.167 64.452 63.200 0.142 0.000 0.935 162 S HN 2.508 nan 8.310 nan 0.000 0.564 163 A N 1.151 124.040 122.820 0.115 0.000 3.045 163 A HA 0.449 4.768 4.320 -0.002 0.000 0.244 163 A C 0.258 177.949 177.584 0.179 0.000 0.917 163 A CA -0.673 51.483 52.037 0.198 0.000 1.075 163 A CB -0.375 18.697 19.000 0.121 0.000 1.202 163 A HN 0.745 nan 8.150 nan 0.000 0.486 167 P HA 0.438 nan 4.420 nan 0.000 0.268 167 P C -1.203 176.003 177.300 -0.157 0.000 1.205 167 P CA 0.039 62.934 63.100 -0.342 0.000 0.771 167 P CB 0.263 31.806 31.700 -0.263 0.000 0.858 168 L N 3.144 124.294 121.223 -0.120 0.000 2.464 168 L HA 0.632 4.971 4.340 -0.002 0.000 0.266 168 L C -0.280 176.510 176.870 -0.133 0.000 0.965 168 L CA -0.600 54.157 54.840 -0.139 0.000 0.833 168 L CB 1.890 43.831 42.059 -0.197 0.000 1.296 168 L HN 0.592 nan 8.230 nan 0.000 0.405 169 C N -0.422 118.792 119.300 -0.144 0.000 3.332 169 C HA 0.782 5.240 4.460 -0.002 0.000 0.329 169 C C 0.329 175.219 174.990 -0.166 0.000 1.434 169 C CA -0.884 58.038 59.018 -0.161 0.000 1.314 169 C CB 1.352 28.988 27.740 -0.173 0.000 1.664 169 C HN 0.876 nan 8.230 nan 0.000 0.457 170 S N 0.477 116.071 115.700 -0.178 0.000 2.579 170 S HA 0.393 4.862 4.470 -0.002 0.000 0.275 170 S C -1.794 172.721 174.600 -0.142 0.000 1.345 170 S CA -0.174 57.936 58.200 -0.150 0.000 1.031 170 S CB 0.288 63.401 63.200 -0.144 0.000 0.892 170 S HN 0.722 nan 8.310 nan 0.000 0.529 171 P HA -0.060 nan 4.420 nan 0.000 0.218 171 P C 1.414 178.660 177.300 -0.091 0.000 1.148 171 P CA 1.306 64.352 63.100 -0.091 0.000 0.822 171 P CB -0.259 31.401 31.700 -0.068 0.000 0.784 172 T N -0.624 113.872 114.554 -0.096 0.000 2.777 172 T HA -0.088 4.260 4.350 -0.002 0.000 0.266 172 T C 1.606 176.230 174.700 -0.126 0.000 1.040 172 T CA 1.057 63.105 62.100 -0.087 0.000 1.141 172 T CB -0.735 68.089 68.868 -0.074 0.000 0.868 172 T HN -0.027 nan 8.240 nan 0.000 0.444 173 L N 1.004 122.082 121.223 -0.241 0.000 2.109 173 L HA 0.143 4.482 4.340 -0.002 0.000 0.207 173 L C 2.721 179.456 176.870 -0.225 0.000 1.086 173 L CA 1.187 55.762 54.840 -0.443 0.000 0.760 173 L CB -0.899 40.710 42.059 -0.750 0.000 0.910 173 L HN 0.206 nan 8.230 nan 0.000 0.437 174 A N -0.804 121.920 122.820 -0.160 0.000 2.019 174 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 174 A C 2.473 180.030 177.584 -0.045 0.000 1.164 174 A CA 1.675 53.649 52.037 -0.104 0.000 0.644 174 A CB -0.826 18.101 19.000 -0.121 0.000 0.805 174 A HN 0.527 nan 8.150 nan 0.000 0.449 175 S N -0.785 114.897 115.700 -0.031 0.000 2.474 175 S HA -0.153 4.316 4.470 -0.002 0.000 0.235 175 S C 1.393 176.023 174.600 0.050 0.000 0.997 175 S CA 1.316 59.518 58.200 0.003 0.000 0.949 175 S CB -0.302 62.898 63.200 0.001 0.000 0.766 175 S HN 0.704 nan 8.310 nan 0.000 0.517 176 Q N 0.038 119.901 119.800 0.104 0.000 2.219 176 Q HA 0.477 4.816 4.340 -0.002 0.000 0.209 176 Q C -0.653 175.471 176.000 0.207 0.000 0.854 176 Q CA -0.010 55.902 55.803 0.182 0.000 0.960 176 Q CB 0.626 29.565 28.738 0.334 0.000 1.116 176 Q HN 0.564 nan 8.270 nan 0.000 0.500 177 I N 1.093 121.757 120.570 0.156 0.000 2.411 177 I HA 0.154 4.323 4.170 -0.002 0.000 0.284 177 I C -0.035 176.158 176.117 0.126 0.000 1.012 177 I CA -0.217 61.192 61.300 0.181 0.000 1.119 177 I CB 1.779 39.884 38.000 0.175 0.000 1.261 177 I HN -0.007 nan 8.210 nan 0.000 0.448 178 Q N 2.353 122.266 119.800 0.188 0.000 2.431 178 Q HA 0.140 4.479 4.340 -0.002 0.000 0.244 178 Q C 0.492 176.696 176.000 0.341 0.000 0.880 178 Q CA 0.485 56.396 55.803 0.181 0.000 0.954 178 Q CB 1.002 29.813 28.738 0.123 0.000 1.105 178 Q HN 0.783 nan 8.270 nan 0.000 0.558 179 T N -3.983 110.799 114.554 0.380 0.000 2.901 179 T HA 0.422 4.771 4.350 -0.002 0.000 0.293 179 T C -2.308 172.571 174.700 0.298 0.000 1.084 179 T CA -2.266 60.038 62.100 0.340 0.000 1.008 179 T CB 1.799 70.754 68.868 0.146 0.000 1.170 179 T HN -0.311 nan 8.240 nan 0.000 0.509 180 P HA -0.058 nan 4.420 nan 0.000 0.216 180 P C 1.649 179.015 177.300 0.110 0.000 1.150 180 P CA 1.684 64.712 63.100 -0.120 0.000 0.843 180 P CB -0.277 31.295 31.700 -0.214 0.000 0.787 181 A N -0.215 122.646 122.820 0.068 0.000 2.019 181 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 181 A C 1.886 179.514 177.584 0.074 0.000 1.164 181 A CA 1.865 53.937 52.037 0.058 0.000 0.644 181 A CB -1.313 17.707 19.000 0.032 0.000 0.805 181 A HN 0.108 nan 8.150 nan 0.000 0.449 182 D N -0.002 120.474 120.400 0.128 0.000 2.263 182 D HA -0.096 4.543 4.640 -0.002 0.000 0.208 182 D C 1.669 178.063 176.300 0.156 0.000 0.971 182 D CA 0.714 54.791 54.000 0.129 0.000 0.867 182 D CB -0.318 40.597 40.800 0.191 0.000 0.929 182 D HN 0.567 nan 8.370 nan 0.000 0.492 183 I N 0.544 121.233 120.570 0.199 0.000 2.335 183 I HA -0.248 3.921 4.170 -0.002 0.000 0.251 183 I C 1.961 178.116 176.117 0.063 0.000 1.129 183 I CA 0.774 62.181 61.300 0.179 0.000 1.402 183 I CB -0.111 37.947 38.000 0.096 0.000 1.069 183 I HN -0.002 nan 8.210 nan 0.000 0.424 184 L N 0.275 121.487 121.223 -0.019 0.000 2.610 184 L HA -0.086 4.253 4.340 -0.002 0.000 0.232 184 L C 2.079 178.960 176.870 0.019 0.000 1.149 184 L CA 0.528 55.359 54.840 -0.015 0.000 0.872 184 L CB -0.522 41.511 42.059 -0.043 0.000 0.992 184 L HN 0.182 nan 8.230 nan 0.000 0.447 185 K N 0.017 120.297 120.400 -0.199 0.000 2.283 185 K HA -0.029 4.290 4.320 -0.002 0.000 0.202 185 K C -0.019 176.173 176.600 -0.679 0.000 1.048 185 K CA 0.937 56.897 56.287 -0.545 0.000 0.948 185 K CB 0.094 32.021 32.500 -0.955 0.000 0.742 185 K HN 0.076 nan 8.250 nan 0.000 0.458 186 F N -0.035 119.939 119.950 0.040 0.000 2.575 186 F HA 0.352 4.878 4.527 -0.002 0.000 0.330 186 F C -2.252 173.595 175.800 0.078 0.000 1.056 186 F CA -3.432 54.579 58.000 0.019 0.000 0.964 186 F CB 0.540 39.536 39.000 -0.006 0.000 1.258 186 F HN -0.318 nan 8.300 nan 0.000 0.484 187 P HA 0.224 nan 4.420 nan 0.000 0.272 187 P C -0.928 176.440 177.300 0.113 0.000 1.230 187 P CA -0.117 63.070 63.100 0.146 0.000 0.788 187 P CB 0.545 32.299 31.700 0.089 0.000 0.949 188 L N 1.695 122.951 121.223 0.056 0.000 2.325 188 L HA 0.486 4.825 4.340 -0.002 0.000 0.278 188 L C -0.112 176.842 176.870 0.141 0.000 1.023 188 L CA -0.745 54.017 54.840 -0.129 0.000 0.811 188 L CB 0.785 42.486 42.059 -0.596 0.000 1.249 188 L HN 0.127 nan 8.230 nan 0.000 0.431 189 L N 3.640 125.046 121.223 0.306 0.000 2.322 189 L HA 0.701 5.040 4.340 -0.002 0.000 0.281 189 L C -0.296 176.883 176.870 0.516 0.000 1.014 189 L CA -0.662 54.430 54.840 0.420 0.000 0.815 189 L CB 1.715 43.919 42.059 0.243 0.000 1.247 189 L HN 0.711 nan 8.230 nan 0.000 0.421 190 R N 0.718 121.505 120.500 0.478 0.000 2.781 190 R HA 0.702 5.041 4.340 -0.002 0.000 0.269 190 R C -0.597 175.902 176.300 0.331 0.000 1.025 190 R CA -0.761 55.544 56.100 0.342 0.000 0.914 190 R CB 1.554 32.062 30.300 0.346 0.000 1.236 190 R HN 0.584 nan 8.270 nan 0.000 0.465 191 S N -0.360 115.473 115.700 0.223 0.000 2.632 191 S HA 0.128 4.597 4.470 -0.002 0.000 0.267 191 S C 0.516 175.298 174.600 0.303 0.000 1.193 191 S CA -0.619 57.745 58.200 0.273 0.000 1.003 191 S CB 0.045 63.334 63.200 0.149 0.000 1.073 191 S HN 0.581 nan 8.310 nan 0.000 0.553 192 Y N 0.382 120.737 120.300 0.092 0.000 2.639 192 Y HA 0.146 4.695 4.550 -0.002 0.000 0.297 192 Y C 1.579 177.524 175.900 0.076 0.000 1.151 192 Y CA 0.530 58.676 58.100 0.077 0.000 1.335 192 Y CB -0.533 37.970 38.460 0.072 0.000 0.994 192 Y HN 0.550 nan 8.280 nan 0.000 0.548 193 R N 1.008 121.636 120.500 0.213 0.000 2.242 193 R HA 0.317 4.656 4.340 -0.002 0.000 0.334 193 R C 1.526 177.896 176.300 0.117 0.000 1.071 193 R CA 0.348 56.536 56.100 0.146 0.000 0.922 193 R CB 0.484 30.863 30.300 0.131 0.000 1.023 193 R HN 0.213 nan 8.270 nan 0.000 0.458 194 R N 2.977 123.536 120.500 0.099 0.000 2.189 194 R HA -0.103 4.236 4.340 -0.002 0.000 0.223 194 R C 0.743 177.108 176.300 0.109 0.000 1.092 194 R CA 1.749 57.904 56.100 0.091 0.000 0.989 194 R CB -0.822 29.518 30.300 0.066 0.000 0.876 194 R HN 0.936 nan 8.270 nan 0.000 0.457 195 D N -1.235 119.225 120.400 0.100 0.000 2.462 195 D HA 0.040 4.679 4.640 -0.002 0.000 0.221 195 D C 0.831 177.195 176.300 0.106 0.000 1.173 195 D CA 0.003 54.066 54.000 0.105 0.000 0.831 195 D CB 0.081 40.929 40.800 0.080 0.000 1.001 195 D HN 0.615 nan 8.370 nan 0.000 0.499 196 E N 0.111 120.358 120.200 0.078 0.000 2.058 196 E HA -0.169 4.179 4.350 -0.002 0.000 0.194 196 E C 1.016 177.597 176.600 -0.031 0.000 0.997 196 E CA 1.328 57.718 56.400 -0.017 0.000 0.801 196 E CB -0.157 29.467 29.700 -0.127 0.000 0.746 196 E HN 0.416 nan 8.360 nan 0.000 0.450 197 W N 0.540 121.901 121.300 0.102 0.000 2.409 197 W HA -0.070 4.589 4.660 -0.002 0.000 0.299 197 W C 2.600 179.199 176.519 0.134 0.000 1.203 197 W CA 0.832 58.246 57.345 0.115 0.000 1.298 197 W CB -0.191 29.299 29.460 0.050 0.000 1.127 197 W HN 0.085 nan 8.180 nan 0.000 0.528 198 A N 0.227 123.229 122.820 0.303 0.000 1.908 198 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 198 A C 1.912 179.589 177.584 0.155 0.000 1.181 198 A CA 1.647 53.800 52.037 0.193 0.000 0.627 198 A CB -1.020 18.058 19.000 0.130 0.000 0.818 198 A HN 0.307 nan 8.150 nan 0.000 0.445 199 L N -2.836 118.471 121.223 0.139 0.000 2.056 199 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 199 L C 1.751 178.684 176.870 0.104 0.000 1.078 199 L CA 0.362 55.258 54.840 0.093 0.000 0.749 199 L CB -0.443 41.660 42.059 0.074 0.000 0.901 199 L HN 0.675 nan 8.230 nan 0.000 0.433 203 T N 1.075 115.505 114.554 -0.206 0.000 2.788 203 T HA -0.082 4.267 4.350 -0.002 0.000 0.268 203 T C 1.477 175.971 174.700 -0.343 0.000 1.044 203 T CA 1.841 63.784 62.100 -0.262 0.000 1.139 203 T CB -0.077 68.609 68.868 -0.304 0.000 0.867 203 T HN 0.401 nan 8.240 nan 0.000 0.454 204 V N -1.374 118.239 119.914 -0.502 0.000 3.633 204 V HA 0.626 4.745 4.120 -0.002 0.000 0.283 204 V C 1.412 177.333 176.094 -0.288 0.000 1.305 204 V CA 0.222 62.233 62.300 -0.482 0.000 1.153 204 V CB -0.740 30.606 31.823 -0.796 0.000 0.950 204 V HN 0.519 nan 8.190 nan 0.000 0.432 205 G N -0.252 108.422 108.800 -0.210 0.000 2.130 205 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.216 205 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.216 205 G C -0.169 174.673 174.900 -0.097 0.000 0.999 205 G CA 0.209 45.231 45.100 -0.129 0.000 0.686 205 G HN 0.595 nan 8.290 nan 0.000 0.515 206 E N -0.285 119.857 120.200 -0.096 0.000 2.232 206 E HA 0.716 5.065 4.350 -0.002 0.000 0.264 206 E C 0.628 177.217 176.600 -0.017 0.000 0.973 206 E CA -0.059 56.313 56.400 -0.046 0.000 0.849 206 E CB 1.793 31.477 29.700 -0.026 0.000 1.198 206 E HN 0.679 nan 8.360 nan 0.000 0.407 207 A N 2.385 125.203 122.820 -0.003 0.000 2.332 207 A HA 0.427 4.746 4.320 -0.002 0.000 0.258 207 A C -1.962 175.639 177.584 0.028 0.000 1.087 207 A CA -0.951 51.091 52.037 0.009 0.000 0.802 207 A CB -0.563 18.440 19.000 0.006 0.000 1.042 207 A HN 0.333 nan 8.150 nan 0.000 0.489 208 P HA 0.306 nan 4.420 nan 0.000 0.272 208 P C -2.567 174.749 177.300 0.027 0.000 1.230 208 P CA -0.919 62.217 63.100 0.059 0.000 0.788 208 P CB -0.735 31.001 31.700 0.061 0.000 0.949 209 P HA 0.035 nan 4.420 nan 0.000 0.270 209 P C 0.172 177.471 177.300 -0.001 0.000 1.223 209 P CA -0.062 62.989 63.100 -0.082 0.000 0.785 209 P CB 0.167 31.723 31.700 -0.241 0.000 0.923 210 S N 2.348 118.071 115.700 0.037 0.000 2.558 210 S HA 0.073 4.542 4.470 -0.002 0.000 0.288 210 S C -1.401 173.242 174.600 0.072 0.000 1.318 210 S CA -0.765 57.472 58.200 0.062 0.000 1.056 210 S CB -0.357 62.890 63.200 0.078 0.000 0.853 210 S HN 0.236 nan 8.310 nan 0.000 0.505 211 P HA -0.019 nan 4.420 nan 0.000 0.223 211 P C 0.968 178.295 177.300 0.046 0.000 1.144 211 P CA 1.103 64.230 63.100 0.046 0.000 0.783 211 P CB -0.136 31.582 31.700 0.032 0.000 0.771 212 T N -6.344 108.238 114.554 0.046 0.000 3.134 212 T HA 0.091 4.440 4.350 -0.002 0.000 0.260 212 T C 0.413 175.128 174.700 0.026 0.000 1.027 212 T CA -0.433 61.683 62.100 0.025 0.000 0.913 212 T CB -1.072 67.798 68.868 0.003 0.000 1.046 212 T HN 0.072 nan 8.240 nan 0.000 0.553 213 H N 2.484 121.537 119.070 -0.028 0.000 2.897 213 H HA 0.305 4.860 4.556 -0.002 0.000 0.347 213 H C 0.488 175.791 175.328 -0.041 0.000 1.068 213 H CA 0.070 56.091 56.048 -0.045 0.000 1.426 213 H CB 0.444 30.167 29.762 -0.065 0.000 1.410 213 H HN 0.159 nan 8.280 nan 0.000 0.597 214 N N 3.646 122.212 118.700 -0.223 0.000 2.438 214 N HA 0.057 4.796 4.740 -0.002 0.000 0.267 214 N C -1.343 174.213 175.510 0.077 0.000 1.222 214 N CA 0.169 53.177 53.050 -0.070 0.000 0.930 214 N CB 0.171 38.582 38.487 -0.127 0.000 1.083 214 N HN 0.310 nan 8.380 nan 0.000 0.476 218 F N 3.034 123.095 119.950 0.185 0.000 2.520 218 F HA 0.482 5.008 4.527 -0.002 0.000 0.322 218 F C 1.175 177.177 175.800 0.336 0.000 1.103 218 F CA -0.692 57.447 58.000 0.232 0.000 0.926 218 F CB 2.006 41.084 39.000 0.130 0.000 1.154 218 F HN 0.745 nan 8.300 nan 0.000 0.453 219 D N -0.189 120.457 120.400 0.411 0.000 2.269 219 D HA -0.068 4.571 4.640 -0.002 0.000 0.208 219 D C 0.486 176.845 176.300 0.098 0.000 0.963 219 D CA 0.684 54.728 54.000 0.073 0.000 0.864 219 D CB 0.370 41.148 40.800 -0.038 0.000 0.936 219 D HN 0.257 nan 8.370 nan 0.000 0.505 220 S N -1.126 114.692 115.700 0.198 0.000 2.571 220 S HA 0.373 4.842 4.470 -0.002 0.000 0.284 220 S C 0.471 175.159 174.600 0.146 0.000 1.128 220 S CA -0.625 57.662 58.200 0.145 0.000 0.970 220 S CB 1.854 65.129 63.200 0.125 0.000 1.039 220 S HN -0.041 nan 8.310 nan 0.000 0.485 221 S N 2.806 118.587 115.700 0.134 0.000 2.419 221 S HA -0.080 4.389 4.470 -0.002 0.000 0.233 221 S C 1.857 176.555 174.600 0.163 0.000 1.016 221 S CA 1.235 59.513 58.200 0.128 0.000 0.974 221 S CB -0.229 63.147 63.200 0.293 0.000 0.786 221 S HN 0.617 nan 8.310 nan 0.000 0.492 222 V N 1.476 121.538 119.914 0.248 0.000 2.295 222 V HA -0.143 3.976 4.120 -0.002 0.000 0.246 222 V C 1.553 177.692 176.094 0.075 0.000 1.049 222 V CA 1.405 63.855 62.300 0.250 0.000 1.024 222 V CB -1.133 30.794 31.823 0.173 0.000 0.648 222 V HN 0.440 nan 8.190 nan 0.000 0.447 226 E N 1.081 121.169 120.200 -0.186 0.000 2.051 226 E HA -0.032 4.316 4.350 -0.002 0.000 0.192 226 E C 2.043 178.583 176.600 -0.099 0.000 0.991 226 E CA 1.544 57.889 56.400 -0.092 0.000 0.799 226 E CB 0.187 29.875 29.700 -0.021 0.000 0.748 226 E HN 0.441 nan 8.360 nan 0.000 0.449 227 A N 1.489 124.226 122.820 -0.139 0.000 1.902 227 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 227 A C 2.420 179.940 177.584 -0.107 0.000 1.181 227 A CA 2.074 54.066 52.037 -0.076 0.000 0.623 227 A CB -0.563 18.421 19.000 -0.026 0.000 0.818 227 A HN 0.264 nan 8.150 nan 0.000 0.443 228 A N -0.672 122.033 122.820 -0.192 0.000 1.902 228 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 228 A C 2.094 179.588 177.584 -0.150 0.000 1.181 228 A CA 1.648 53.580 52.037 -0.175 0.000 0.623 228 A CB -0.591 18.270 19.000 -0.231 0.000 0.818 228 A HN 0.647 nan 8.150 nan 0.000 0.443 229 Q N -0.743 118.970 119.800 -0.144 0.000 2.170 229 Q HA -0.083 4.256 4.340 -0.002 0.000 0.203 229 Q C 2.092 178.043 176.000 -0.082 0.000 0.976 229 Q CA 1.267 57.004 55.803 -0.110 0.000 0.858 229 Q CB -0.346 28.340 28.738 -0.088 0.000 0.907 229 Q HN 0.683 nan 8.270 nan 0.000 0.433 230 A N 0.461 123.241 122.820 -0.067 0.000 2.235 230 A HA 0.327 4.646 4.320 -0.002 0.000 0.208 230 A C 1.008 178.562 177.584 -0.049 0.000 1.172 230 A CA 0.743 52.755 52.037 -0.042 0.000 0.786 230 A CB -0.555 18.435 19.000 -0.017 0.000 0.804 230 A HN 0.403 nan 8.150 nan 0.000 0.479 234 V N 1.040 120.955 119.914 0.002 0.000 2.407 234 V HA 0.646 4.764 4.120 -0.002 0.000 0.278 234 V C 0.917 177.129 176.094 0.196 0.000 1.037 234 V CA 0.106 62.426 62.300 0.032 0.000 0.900 234 V CB 0.689 32.533 31.823 0.036 0.000 0.983 234 V HN 1.255 nan 8.190 nan 0.000 0.459 235 A N 5.640 128.526 122.820 0.109 0.000 2.264 235 A HA 0.867 5.186 4.320 -0.002 0.000 0.304 235 A C -0.525 177.090 177.584 0.053 0.000 1.100 235 A CA -0.555 51.532 52.037 0.084 0.000 0.839 235 A CB 0.863 19.767 19.000 -0.161 0.000 1.121 235 A HN 0.864 nan 8.150 nan 0.000 0.496 236 I N 0.020 120.509 120.570 -0.134 0.000 2.478 236 I HA 0.677 4.846 4.170 -0.002 0.000 0.287 236 I C -0.339 175.618 176.117 -0.266 0.000 1.042 236 I CA -0.125 60.923 61.300 -0.420 0.000 1.067 236 I CB 1.500 38.873 38.000 -1.045 0.000 1.233 236 I HN 0.955 nan 8.210 nan 0.000 0.431 237 A N 6.728 129.435 122.820 -0.189 0.000 2.586 237 A HA 0.773 5.092 4.320 -0.002 0.000 0.290 237 A C -2.994 174.628 177.584 0.064 0.000 1.086 237 A CA -1.188 50.816 52.037 -0.054 0.000 0.665 237 A CB 1.411 20.374 19.000 -0.061 0.000 1.279 237 A HN 0.422 nan 8.150 nan 0.000 0.423 238 P HA 0.199 nan 4.420 nan 0.000 0.269 238 P C 1.256 178.707 177.300 0.250 0.000 1.252 238 P CA 0.151 63.382 63.100 0.218 0.000 0.780 238 P CB 0.567 32.448 31.700 0.302 0.000 0.829 239 V N 1.655 121.669 119.914 0.167 0.000 2.407 239 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 239 V C 1.366 177.532 176.094 0.119 0.000 1.055 239 V CA 1.703 64.092 62.300 0.149 0.000 1.049 239 V CB -1.805 30.068 31.823 0.083 0.000 0.662 239 V HN 0.401 nan 8.190 nan 0.000 0.455 243 T N -2.764 111.771 114.554 -0.032 0.000 2.803 243 T HA -0.255 4.094 4.350 -0.002 0.000 0.269 243 T C 2.055 176.747 174.700 -0.014 0.000 1.052 243 T CA 2.135 64.227 62.100 -0.013 0.000 1.136 243 T CB -0.598 68.273 68.868 0.004 0.000 0.864 243 T HN 0.578 nan 8.240 nan 0.000 0.467 244 H N 1.820 120.890 119.070 0.001 0.000 2.387 244 H HA 0.054 4.609 4.556 -0.002 0.000 0.299 244 H C 2.192 177.539 175.328 0.031 0.000 1.090 244 H CA 1.265 57.318 56.048 0.008 0.000 1.332 244 H CB -0.849 28.912 29.762 -0.002 0.000 1.386 244 H HN 0.396 nan 8.280 nan 0.000 0.516 245 L N 0.248 121.222 121.223 -0.414 0.000 2.109 245 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 245 L C 2.900 179.704 176.870 -0.111 0.000 1.086 245 L CA 0.477 55.189 54.840 -0.212 0.000 0.760 245 L CB -0.305 41.605 42.059 -0.247 0.000 0.910 245 L HN 0.134 nan 8.230 nan 0.000 0.437 246 L N -0.909 120.257 121.223 -0.096 0.000 2.027 246 L HA -0.145 4.194 4.340 -0.002 0.000 0.206 246 L C 2.697 179.545 176.870 -0.036 0.000 1.074 246 L CA 1.049 55.855 54.840 -0.057 0.000 0.745 246 L CB -0.439 41.597 42.059 -0.038 0.000 0.898 246 L HN 0.140 nan 8.230 nan 0.000 0.433 247 S N -0.443 115.244 115.700 -0.021 0.000 2.402 247 S HA -0.128 4.341 4.470 -0.002 0.000 0.229 247 S C 1.969 176.567 174.600 -0.003 0.000 1.021 247 S CA 1.421 59.618 58.200 -0.005 0.000 0.974 247 S CB -0.182 63.024 63.200 0.010 0.000 0.800 247 S HN 0.586 nan 8.310 nan 0.000 0.484 248 S N 0.644 116.344 115.700 -0.001 0.000 2.593 248 S HA 0.157 4.626 4.470 -0.002 0.000 0.217 248 S C 0.225 174.818 174.600 -0.013 0.000 0.966 248 S CA 0.054 58.256 58.200 0.002 0.000 0.914 248 S CB -0.453 62.760 63.200 0.021 0.000 0.776 248 S HN 0.503 nan 8.310 nan 0.000 0.523 249 E N 0.137 120.322 120.200 -0.026 0.000 2.637 249 E HA -0.228 4.121 4.350 -0.002 0.000 0.265 249 E C 0.732 177.306 176.600 -0.043 0.000 1.073 249 E CA 0.558 56.936 56.400 -0.036 0.000 0.778 249 E CB -1.370 28.313 29.700 -0.028 0.000 1.362 249 E HN 0.636 nan 8.360 nan 0.000 0.413 250 R N -0.322 120.149 120.500 -0.048 0.000 2.246 250 R HA 0.261 4.600 4.340 -0.002 0.000 0.199 250 R C 0.737 176.985 176.300 -0.086 0.000 0.984 250 R CA 0.521 56.587 56.100 -0.057 0.000 1.015 250 R CB 0.438 30.712 30.300 -0.044 0.000 0.930 250 R HN 0.094 nan 8.270 nan 0.000 0.475 251 I N -0.539 119.973 120.570 -0.097 0.000 2.894 251 I HA 0.264 4.433 4.170 -0.002 0.000 0.302 251 I C -1.367 174.687 176.117 -0.104 0.000 1.188 251 I CA -1.051 60.177 61.300 -0.121 0.000 1.014 251 I CB 2.580 40.482 38.000 -0.163 0.000 1.242 251 I HN -0.368 nan 8.210 nan 0.000 0.430 252 V N 4.891 124.737 119.914 -0.113 0.000 2.823 252 V HA 0.475 4.594 4.120 -0.002 0.000 0.312 252 V C -0.646 175.382 176.094 -0.110 0.000 1.072 252 V CA -0.670 61.568 62.300 -0.103 0.000 0.937 252 V CB 1.831 33.588 31.823 -0.110 0.000 1.013 252 V HN 0.702 nan 8.190 nan 0.000 0.430 253 Q N 5.191 124.935 119.800 -0.093 0.000 2.466 253 Q HA 0.334 4.673 4.340 -0.002 0.000 0.242 253 Q C -1.706 174.217 176.000 -0.129 0.000 1.046 253 Q CA -1.674 54.079 55.803 -0.083 0.000 0.841 253 Q CB 1.710 30.429 28.738 -0.032 0.000 1.193 253 Q HN 0.557 nan 8.270 nan 0.000 0.508 254 P HA -0.028 nan 4.420 nan 0.000 0.223 254 P C -0.530 176.353 177.300 -0.695 0.000 1.151 254 P CA 0.846 63.631 63.100 -0.524 0.000 0.787 254 P CB 0.253 31.510 31.700 -0.738 0.000 0.788 255 F N -1.657 118.360 119.950 0.111 0.000 2.563 255 F HA 0.323 4.849 4.527 -0.002 0.000 0.316 255 F C 1.626 177.535 175.800 0.182 0.000 1.076 255 F CA -0.968 57.149 58.000 0.194 0.000 0.921 255 F CB 1.133 40.364 39.000 0.385 0.000 1.209 255 F HN -0.403 nan 8.300 nan 0.000 0.462 256 L N 0.238 121.676 121.223 0.358 0.000 2.240 256 L HA 0.012 4.351 4.340 -0.002 0.000 0.211 256 L C 0.724 177.742 176.870 0.247 0.000 1.106 256 L CA 0.817 55.794 54.840 0.228 0.000 0.793 256 L CB -0.439 41.716 42.059 0.160 0.000 0.927 256 L HN 0.597 nan 8.230 nan 0.000 0.446 257 T N 1.686 116.429 114.554 0.315 0.000 2.888 257 T HA 0.146 4.495 4.350 -0.002 0.000 0.301 257 T C -0.011 174.934 174.700 0.409 0.000 1.001 257 T CA 0.203 62.449 62.100 0.244 0.000 1.147 257 T CB 0.623 69.513 68.868 0.036 0.000 0.931 257 T HN 0.199 nan 8.240 nan 0.000 0.541 258 Q N 1.933 121.884 119.800 0.252 0.000 2.413 258 Q HA 0.724 5.063 4.340 -0.002 0.000 0.276 258 Q C -0.356 175.759 176.000 0.190 0.000 1.099 258 Q CA -0.978 54.980 55.803 0.260 0.000 0.814 258 Q CB 2.465 31.302 28.738 0.165 0.000 1.379 258 Q HN 0.739 nan 8.270 nan 0.000 0.436 259 I N -2.379 118.315 120.570 0.208 0.000 2.846 259 I HA 0.628 4.797 4.170 -0.002 0.000 0.307 259 I C -1.004 175.179 176.117 0.110 0.000 1.053 259 I CA -0.975 60.406 61.300 0.135 0.000 1.050 259 I CB 2.120 40.211 38.000 0.151 0.000 1.239 259 I HN 0.400 nan 8.210 nan 0.000 0.439 260 D N 4.700 125.149 120.400 0.081 0.000 2.441 260 D HA 0.415 5.054 4.640 -0.002 0.000 0.231 260 D C -0.277 176.062 176.300 0.066 0.000 1.073 260 D CA -0.335 53.710 54.000 0.075 0.000 0.850 260 D CB 1.450 42.284 40.800 0.056 0.000 1.062 260 D HN 0.695 nan 8.370 nan 0.000 0.524 261 L N 2.882 124.162 121.223 0.096 0.000 3.014 261 L HA 0.548 4.887 4.340 -0.002 0.000 0.263 261 L C 0.872 177.755 176.870 0.021 0.000 1.207 261 L CA -0.336 54.559 54.840 0.092 0.000 1.017 261 L CB 0.424 42.572 42.059 0.148 0.000 1.360 261 L HN 0.531 nan 8.230 nan 0.000 0.560 262 G N -1.137 107.595 108.800 -0.113 0.000 2.350 262 G HA2 0.272 4.231 3.960 -0.002 0.000 0.304 262 G HA3 0.272 4.231 3.960 -0.002 0.000 0.304 262 G C -1.339 173.277 174.900 -0.474 0.000 1.421 262 G CA -0.498 44.314 45.100 -0.481 0.000 0.934 262 G HN -0.109 nan 8.290 nan 0.000 0.632 263 S N -1.409 114.031 115.700 -0.434 0.000 2.811 263 S HA 0.803 5.272 4.470 -0.002 0.000 0.311 263 S C -1.560 172.727 174.600 -0.522 0.000 1.152 263 S CA -0.621 57.342 58.200 -0.394 0.000 0.864 263 S CB 1.362 64.389 63.200 -0.289 0.000 1.226 263 S HN 0.547 nan 8.310 nan 0.000 0.541 264 Y N 0.138 120.227 120.300 -0.351 0.000 2.320 264 Y HA 0.524 5.073 4.550 -0.002 0.000 0.334 264 Y C -0.658 174.896 175.900 -0.577 0.000 1.055 264 Y CA -0.237 57.692 58.100 -0.285 0.000 1.143 264 Y CB 0.822 39.125 38.460 -0.261 0.000 1.193 264 Y HN 0.553 nan 8.280 nan 0.000 0.477 265 W N 3.886 125.122 121.300 -0.106 0.000 2.962 265 W HA 0.650 5.309 4.660 -0.002 0.000 0.341 265 W C -1.096 175.302 176.519 -0.202 0.000 1.155 265 W CA -0.861 56.421 57.345 -0.105 0.000 1.165 265 W CB 1.464 30.996 29.460 0.120 0.000 1.435 265 W HN 0.260 nan 8.180 nan 0.000 0.546 266 I N 2.685 123.284 120.570 0.049 0.000 2.404 266 I HA 0.629 4.798 4.170 -0.002 0.000 0.293 266 I C -0.298 175.796 176.117 -0.038 0.000 0.992 266 I CA -0.326 60.911 61.300 -0.106 0.000 1.149 266 I CB 1.133 38.965 38.000 -0.280 0.000 1.315 266 I HN 0.464 nan 8.210 nan 0.000 0.446 267 T N 4.536 119.058 114.554 -0.054 0.000 2.893 267 T HA 0.522 4.871 4.350 -0.002 0.000 0.293 267 T C -0.725 174.062 174.700 0.144 0.000 1.027 267 T CA -0.897 61.199 62.100 -0.007 0.000 0.988 267 T CB 1.775 70.495 68.868 -0.246 0.000 1.043 267 T HN 0.745 nan 8.240 nan 0.000 0.461 268 R N 3.107 123.708 120.500 0.168 0.000 2.534 268 R HA 0.540 4.879 4.340 -0.002 0.000 0.301 268 R C -0.530 175.793 176.300 0.039 0.000 0.961 268 R CA -0.932 55.248 56.100 0.133 0.000 0.871 268 R CB 1.124 31.527 30.300 0.172 0.000 1.170 268 R HN 0.756 nan 8.270 nan 0.000 0.446 269 L N 4.710 125.928 121.223 -0.007 0.000 2.525 269 L HA -0.067 4.272 4.340 -0.002 0.000 0.278 269 L C 1.586 178.459 176.870 0.006 0.000 1.218 269 L CA 0.450 55.284 54.840 -0.010 0.000 0.878 269 L CB 0.765 42.808 42.059 -0.027 0.000 1.127 269 L HN 0.762 nan 8.230 nan 0.000 0.492 270 Q N 1.258 121.070 119.800 0.020 0.000 2.234 270 Q HA -0.165 4.174 4.340 -0.002 0.000 0.206 270 Q C 1.852 177.858 176.000 0.010 0.000 0.980 270 Q CA 1.712 57.530 55.803 0.025 0.000 0.869 270 Q CB 0.021 28.779 28.738 0.034 0.000 0.912 270 Q HN 0.887 nan 8.270 nan 0.000 0.436 271 S N -0.240 115.461 115.700 0.001 0.000 2.593 271 S HA 0.062 4.531 4.470 -0.002 0.000 0.217 271 S C 0.671 175.259 174.600 -0.020 0.000 0.966 271 S CA -0.299 57.897 58.200 -0.007 0.000 0.914 271 S CB 0.158 63.353 63.200 -0.007 0.000 0.776 271 S HN 0.059 nan 8.310 nan 0.000 0.523 272 R N 3.068 123.551 120.500 -0.028 0.000 2.221 272 R HA 0.484 4.823 4.340 -0.002 0.000 0.327 272 R C -3.096 173.171 176.300 -0.054 0.000 1.033 272 R CA -2.080 53.989 56.100 -0.052 0.000 0.887 272 R CB 0.154 30.409 30.300 -0.075 0.000 1.057 272 R HN 0.085 nan 8.270 nan 0.000 0.455 273 P HA 0.003 nan 4.420 nan 0.000 0.268 273 P C -1.156 176.102 177.300 -0.071 0.000 1.204 273 P CA -0.063 63.009 63.100 -0.047 0.000 0.768 273 P CB 0.671 32.346 31.700 -0.041 0.000 0.842 274 E N 2.309 122.481 120.200 -0.048 0.000 2.152 274 E HA 0.192 4.541 4.350 -0.002 0.000 0.285 274 E C -0.144 176.436 176.600 -0.035 0.000 1.043 274 E CA -0.403 55.964 56.400 -0.056 0.000 0.839 274 E CB 0.482 30.184 29.700 0.003 0.000 1.069 274 E HN 0.466 nan 8.360 nan 0.000 0.399 275 T N 1.557 116.076 114.554 -0.058 0.000 2.881 275 T HA 0.317 4.666 4.350 -0.002 0.000 0.278 275 T C -1.844 172.867 174.700 0.019 0.000 0.982 275 T CA -1.696 60.391 62.100 -0.022 0.000 0.989 275 T CB 1.299 70.143 68.868 -0.040 0.000 1.058 275 T HN 0.229 nan 8.240 nan 0.000 0.529 276 P HA 0.078 nan 4.420 nan 0.000 0.216 276 P C 0.807 178.160 177.300 0.090 0.000 1.150 276 P CA 0.995 64.140 63.100 0.075 0.000 0.837 276 P CB -0.416 31.335 31.700 0.086 0.000 0.786 280 E N 0.828 121.080 120.200 0.086 0.000 2.047 280 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 280 E C 1.387 177.970 176.600 -0.029 0.000 0.987 280 E CA 1.575 57.898 56.400 -0.128 0.000 0.799 280 E CB -0.048 29.373 29.700 -0.465 0.000 0.752 280 E HN 0.119 nan 8.360 nan 0.000 0.449 281 F N 1.583 121.556 119.950 0.038 0.000 2.102 281 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 281 F C 2.372 178.297 175.800 0.208 0.000 1.105 281 F CA 1.494 59.580 58.000 0.144 0.000 1.239 281 F CB -0.124 38.870 39.000 -0.010 0.000 0.991 281 F HN -0.129 nan 8.300 nan 0.000 0.474 282 S N 0.555 116.409 115.700 0.258 0.000 2.368 282 S HA -0.184 4.285 4.470 -0.002 0.000 0.225 282 S C 1.995 176.596 174.600 0.002 0.000 1.030 282 S CA 1.355 59.584 58.200 0.048 0.000 0.999 282 S CB -0.361 62.893 63.200 0.089 0.000 0.844 282 S HN 0.392 nan 8.310 nan 0.000 0.459 283 R N -0.466 120.087 120.500 0.089 0.000 2.081 283 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 283 R C 2.183 178.549 176.300 0.110 0.000 1.131 283 R CA 1.594 57.752 56.100 0.098 0.000 0.960 283 R CB -0.413 29.978 30.300 0.151 0.000 0.856 283 R HN 0.574 nan 8.270 nan 0.000 0.436 284 W N 1.553 122.860 121.300 0.013 0.000 2.355 284 W HA -0.223 4.436 4.660 -0.002 0.000 0.309 284 W C 1.817 178.287 176.519 -0.082 0.000 1.206 284 W CA 1.098 58.486 57.345 0.072 0.000 1.284 284 W CB -0.441 29.170 29.460 0.251 0.000 1.145 284 W HN 0.013 nan 8.180 nan 0.000 0.502 285 L N 1.400 122.322 121.223 -0.501 0.000 2.005 285 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 285 L C 2.788 179.335 176.870 -0.537 0.000 1.072 285 L CA 3.196 57.507 54.840 -0.882 0.000 0.744 285 L CB -1.585 40.085 42.059 -0.648 0.000 0.895 285 L HN 0.254 nan 8.230 nan 0.000 0.433 286 T N -3.465 110.906 114.554 -0.305 0.000 2.803 286 T HA -0.099 4.250 4.350 -0.002 0.000 0.269 286 T C 1.944 176.528 174.700 -0.192 0.000 1.052 286 T CA 1.004 62.988 62.100 -0.194 0.000 1.136 286 T CB -1.432 67.376 68.868 -0.100 0.000 0.864 286 T HN 0.401 nan 8.240 nan 0.000 0.467 287 G N 0.509 109.183 108.800 -0.210 0.000 2.404 287 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.215 287 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.215 287 G C 1.636 176.395 174.900 -0.235 0.000 1.174 287 G CA 0.673 45.674 45.100 -0.165 0.000 0.780 287 G HN 0.452 nan 8.290 nan 0.000 0.537 288 V N 0.501 120.148 119.914 -0.445 0.000 2.809 288 V HA 0.106 4.225 4.120 -0.002 0.000 0.256 288 V C 2.737 178.646 176.094 -0.309 0.000 1.080 288 V CA 0.954 62.996 62.300 -0.430 0.000 1.102 288 V CB -0.130 31.235 31.823 -0.763 0.000 0.705 288 V HN 0.384 nan 8.190 nan 0.000 0.475 289 L N -0.300 120.740 121.223 -0.304 0.000 2.109 289 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 289 L C 2.862 179.658 176.870 -0.124 0.000 1.086 289 L CA 1.821 56.544 54.840 -0.195 0.000 0.760 289 L CB -1.025 40.933 42.059 -0.168 0.000 0.910 289 L HN 0.636 nan 8.230 nan 0.000 0.437 290 H N 0.085 119.087 119.070 -0.113 0.000 2.389 290 H HA -0.019 4.536 4.556 -0.002 0.000 0.299 290 H C 2.431 177.722 175.328 -0.062 0.000 1.081 290 H CA 2.036 58.043 56.048 -0.069 0.000 1.345 290 H CB -0.487 29.241 29.762 -0.057 0.000 1.393 290 H HN 0.387 nan 8.280 nan 0.000 0.520 291 K N 1.105 121.460 120.400 -0.076 0.000 2.001 291 K HA -0.014 4.305 4.320 -0.002 0.000 0.208 291 K C 2.042 178.611 176.600 -0.051 0.000 1.048 291 K CA 1.719 57.973 56.287 -0.055 0.000 0.932 291 K CB -1.235 31.232 32.500 -0.055 0.000 0.715 291 K HN 0.938 nan 8.250 nan 0.000 0.437 292 T N 0.000 114.513 114.554 -0.068 0.000 3.816 292 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 292 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 292 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 292 T HN 0.000 nan 8.240 nan 0.000 0.658