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 2be1_1_A DATA FIRST_RESID 111 DATA SEQUENCE NRSLNELSLS DILIAADVEG GLHAVDRRNG HIIWSIEPEN FQPLIEIQEP DATA SEQUENCE SRLETYETLI IEPFGDGNIY YFNAHQGLQK LPLSIRQLVS TSPLHLKTNX DATA SEQUENCE XXXXXXXXXE DEKVYTGSMR TIMYTINMLN GEIISAFGPG SKNGXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXENMIVI GKTIFELGIH SYDGASYNVT YSTWQQNVLD DATA SEQUENCE VPLALQNTFS KDGMCIAPFR DKSLLASDLD FRIARWVSPT FPGIIVGLFD DATA SEQUENCE VFNDLRTNEN ILVPHPFNPX XXXXXXXNKV YLDQTSNLSW FALSSQNFPS DATA SEQUENCE LVESAPISRY ASSDRWRVSS IFEDETLFKN AIMGVHQIY 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 111 N HA 0.000 nan 4.740 nan 0.000 0.220 111 N C 0.000 175.488 175.510 -0.037 0.000 1.280 111 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 111 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 112 R N -0.857 119.622 120.500 -0.034 0.000 2.167 112 R HA 0.351 4.688 4.340 -0.004 0.000 0.201 112 R C 0.366 176.637 176.300 -0.048 0.000 1.024 112 R CA 0.331 56.409 56.100 -0.037 0.000 1.053 112 R CB 0.230 30.515 30.300 -0.025 0.000 0.987 112 R HN 0.044 nan 8.270 nan 0.000 0.493 113 S N 0.503 116.173 115.700 -0.050 0.000 2.707 113 S HA 0.214 4.681 4.470 -0.004 0.000 0.312 113 S C 0.469 175.020 174.600 -0.082 0.000 1.116 113 S CA -0.945 57.218 58.200 -0.062 0.000 1.078 113 S CB 1.712 64.886 63.200 -0.042 0.000 0.997 113 S HN 0.304 nan 8.310 nan 0.000 0.477 114 L N 5.492 126.632 121.223 -0.138 0.000 2.189 114 L HA -0.072 4.266 4.340 -0.004 0.000 0.214 114 L C 1.929 178.730 176.870 -0.114 0.000 1.097 114 L CA 2.271 56.976 54.840 -0.226 0.000 0.764 114 L CB -0.998 40.851 42.059 -0.351 0.000 0.900 114 L HN 0.882 nan 8.230 nan 0.000 0.436 115 N N 0.313 118.969 118.700 -0.073 0.000 2.023 115 N HA -0.259 4.479 4.740 -0.004 0.000 0.200 115 N C 0.743 176.266 175.510 0.021 0.000 1.048 115 N CA 1.556 54.592 53.050 -0.023 0.000 0.872 115 N CB -0.391 38.081 38.487 -0.025 0.000 1.070 115 N HN 0.459 nan 8.380 nan 0.000 0.441 116 E N 0.647 120.856 120.200 0.015 0.000 2.415 116 E HA 0.176 4.524 4.350 -0.004 0.000 0.263 116 E C -1.067 175.573 176.600 0.065 0.000 0.995 116 E CA 0.218 56.639 56.400 0.035 0.000 0.915 116 E CB 0.128 29.840 29.700 0.020 0.000 0.951 116 E HN 0.292 nan 8.360 nan 0.000 0.449 117 L N 2.656 123.945 121.223 0.109 0.000 5.607 117 L HA -0.083 4.255 4.340 -0.004 0.000 0.236 117 L C -0.597 176.395 176.870 0.203 0.000 1.176 117 L CA -0.088 54.859 54.840 0.177 0.000 0.760 117 L CB -0.149 42.059 42.059 0.249 0.000 1.468 117 L HN 0.462 nan 8.230 nan 0.000 0.238 118 S N 2.914 118.679 115.700 0.108 0.000 2.549 118 S HA 0.441 4.909 4.470 -0.004 0.000 0.286 118 S C -0.057 174.474 174.600 -0.116 0.000 1.314 118 S CA -0.335 57.874 58.200 0.015 0.000 1.062 118 S CB 0.598 63.795 63.200 -0.005 0.000 0.865 118 S HN 0.475 nan 8.310 nan 0.000 0.498 119 L N 3.960 125.014 121.223 -0.281 0.000 2.315 119 L HA 0.351 4.689 4.340 -0.004 0.000 0.283 119 L C 0.539 177.222 176.870 -0.313 0.000 1.089 119 L CA 0.306 54.766 54.840 -0.633 0.000 0.833 119 L CB 0.582 42.276 42.059 -0.608 0.000 1.170 119 L HN 0.648 nan 8.230 nan 0.000 0.442 120 S N 2.777 118.315 115.700 -0.269 0.000 2.589 120 S HA 0.078 4.546 4.470 -0.004 0.000 0.265 120 S C 0.785 175.331 174.600 -0.089 0.000 1.342 120 S CA -0.176 57.955 58.200 -0.116 0.000 1.005 120 S CB 0.503 63.670 63.200 -0.054 0.000 0.909 120 S HN 0.797 nan 8.310 nan 0.000 0.555 121 D N 0.494 120.869 120.400 -0.041 0.000 2.348 121 D HA 0.188 4.826 4.640 -0.004 0.000 0.211 121 D C 0.296 176.590 176.300 -0.010 0.000 0.998 121 D CA 0.304 54.291 54.000 -0.022 0.000 0.873 121 D CB -0.021 40.767 40.800 -0.021 0.000 0.925 121 D HN 0.341 nan 8.370 nan 0.000 0.524 122 I N 1.206 121.773 120.570 -0.006 0.000 2.581 122 I HA 0.283 4.451 4.170 -0.004 0.000 0.288 122 I C 0.384 176.514 176.117 0.022 0.000 1.047 122 I CA -0.494 60.804 61.300 -0.003 0.000 1.374 122 I CB 0.901 38.911 38.000 0.017 0.000 1.423 122 I HN -0.154 nan 8.210 nan 0.000 0.549 123 L N 5.604 126.836 121.223 0.016 0.000 2.434 123 L HA 0.598 4.936 4.340 -0.004 0.000 0.260 123 L C -1.233 175.646 176.870 0.016 0.000 0.983 123 L CA -0.528 54.354 54.840 0.069 0.000 0.820 123 L CB 2.760 44.881 42.059 0.103 0.000 1.361 123 L HN 0.414 nan 8.230 nan 0.000 0.410 124 I N 2.941 123.559 120.570 0.079 0.000 2.436 124 I HA 0.593 4.761 4.170 -0.004 0.000 0.289 124 I C -0.393 175.737 176.117 0.021 0.000 1.010 124 I CA -0.423 60.900 61.300 0.038 0.000 1.098 124 I CB 2.026 40.093 38.000 0.113 0.000 1.266 124 I HN 0.652 nan 8.210 nan 0.000 0.434 125 A N 5.257 128.019 122.820 -0.096 0.000 2.330 125 A HA 0.900 5.218 4.320 -0.004 0.000 0.327 125 A C -0.597 176.891 177.584 -0.158 0.000 1.155 125 A CA -0.541 51.378 52.037 -0.196 0.000 0.803 125 A CB 1.414 20.181 19.000 -0.389 0.000 1.208 125 A HN 0.739 nan 8.150 nan 0.000 0.477 126 A N 2.616 125.325 122.820 -0.184 0.000 2.288 126 A HA 0.638 4.956 4.320 -0.004 0.000 0.320 126 A C -0.445 177.112 177.584 -0.045 0.000 1.217 126 A CA -0.542 51.429 52.037 -0.111 0.000 0.840 126 A CB 0.261 19.198 19.000 -0.104 0.000 1.179 126 A HN 0.940 nan 8.150 nan 0.000 0.504 127 D N 1.395 121.830 120.400 0.058 0.000 2.294 127 D HA 0.210 4.848 4.640 -0.004 0.000 0.250 127 D C 0.633 176.979 176.300 0.077 0.000 1.058 127 D CA -0.580 53.435 54.000 0.024 0.000 0.950 127 D CB 1.312 42.173 40.800 0.102 0.000 1.158 127 D HN 0.156 nan 8.370 nan 0.000 0.453 128 V N 0.585 120.480 119.914 -0.031 0.000 3.078 128 V HA -0.131 3.987 4.120 -0.004 0.000 0.265 128 V C 1.312 177.397 176.094 -0.015 0.000 1.122 128 V CA 1.368 63.595 62.300 -0.122 0.000 1.141 128 V CB -0.640 30.883 31.823 -0.500 0.000 0.735 128 V HN 0.498 nan 8.190 nan 0.000 0.498 129 E N 0.197 120.442 120.200 0.075 0.000 2.481 129 E HA 0.126 4.473 4.350 -0.004 0.000 0.195 129 E C 1.670 178.378 176.600 0.181 0.000 1.047 129 E CA 0.784 57.255 56.400 0.118 0.000 0.867 129 E CB 0.184 29.958 29.700 0.123 0.000 0.858 129 E HN 0.720 nan 8.360 nan 0.000 0.513 130 G N 1.128 110.080 108.800 0.253 0.000 2.141 130 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.231 130 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.231 130 G C 0.535 175.749 174.900 0.522 0.000 0.984 130 G CA -0.067 45.266 45.100 0.389 0.000 0.660 130 G HN 0.493 nan 8.290 nan 0.000 0.525 131 G N -1.072 107.964 108.800 0.393 0.000 2.528 131 G HA2 0.720 4.678 3.960 -0.004 0.000 0.289 131 G HA3 0.720 4.678 3.960 -0.004 0.000 0.289 131 G C -0.790 174.259 174.900 0.248 0.000 1.192 131 G CA -0.583 44.720 45.100 0.338 0.000 0.921 131 G HN 0.838 nan 8.290 nan 0.000 0.512 132 L N 0.320 121.579 121.223 0.061 0.000 2.386 132 L HA 0.563 4.901 4.340 -0.004 0.000 0.271 132 L C -0.495 176.323 176.870 -0.086 0.000 0.993 132 L CA -0.844 53.995 54.840 -0.002 0.000 0.819 132 L CB 1.732 43.757 42.059 -0.055 0.000 1.294 132 L HN 0.709 nan 8.230 nan 0.000 0.414 133 H N 2.593 121.625 119.070 -0.062 0.000 2.895 133 H HA 0.780 5.334 4.556 -0.004 0.000 0.373 133 H C -1.087 173.818 175.328 -0.705 0.000 1.174 133 H CA -1.243 54.650 56.048 -0.258 0.000 1.144 133 H CB 1.994 31.779 29.762 0.039 0.000 1.793 133 H HN 0.681 nan 8.280 nan 0.000 0.551 134 A N 2.219 124.274 122.820 -1.274 0.000 2.256 134 A HA 0.410 4.728 4.320 -0.004 0.000 0.317 134 A C -0.231 177.056 177.584 -0.496 0.000 1.318 134 A CA -0.601 50.853 52.037 -0.972 0.000 0.894 134 A CB 0.536 18.666 19.000 -1.449 0.000 1.165 134 A HN 0.381 nan 8.150 nan 0.000 0.525 135 V N 2.626 122.415 119.914 -0.208 0.000 2.532 135 V HA 0.447 4.565 4.120 -0.004 0.000 0.295 135 V C -0.434 175.599 176.094 -0.102 0.000 1.041 135 V CA -0.645 61.599 62.300 -0.092 0.000 0.926 135 V CB 1.604 33.465 31.823 0.064 0.000 0.992 135 V HN 0.849 nan 8.190 nan 0.000 0.457 136 D N 4.846 125.167 120.400 -0.131 0.000 2.344 136 D HA 0.140 4.778 4.640 -0.004 0.000 0.253 136 D C 1.270 177.474 176.300 -0.160 0.000 1.255 136 D CA 0.176 54.097 54.000 -0.131 0.000 0.894 136 D CB 0.590 41.301 40.800 -0.148 0.000 1.067 136 D HN 0.653 nan 8.370 nan 0.000 0.492 137 R N 3.024 123.518 120.500 -0.009 0.000 2.316 137 R HA -0.204 4.134 4.340 -0.004 0.000 0.257 137 R C 1.357 177.783 176.300 0.210 0.000 1.198 137 R CA 1.370 57.567 56.100 0.161 0.000 1.026 137 R CB 0.182 30.563 30.300 0.134 0.000 0.872 137 R HN 0.412 nan 8.270 nan 0.000 0.482 138 R N -0.980 119.503 120.500 -0.029 0.000 2.254 138 R HA 0.017 4.355 4.340 -0.004 0.000 0.195 138 R C 0.652 176.845 176.300 -0.179 0.000 0.957 138 R CA 1.187 57.288 56.100 0.002 0.000 1.024 138 R CB 0.361 30.632 30.300 -0.049 0.000 0.952 138 R HN 0.409 nan 8.270 nan 0.000 0.484 139 N N -3.130 115.137 118.700 -0.721 0.000 1.941 139 N HA 0.074 4.812 4.740 -0.004 0.000 0.229 139 N C 0.642 175.211 175.510 -1.569 0.000 1.397 139 N CA 0.452 52.932 53.050 -0.950 0.000 0.824 139 N CB 0.693 38.819 38.487 -0.602 0.000 1.083 139 N HN 0.029 nan 8.380 nan 0.000 0.488 140 G N 0.172 107.855 108.800 -1.862 0.000 2.147 140 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.244 140 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.244 140 G C -0.755 173.856 174.900 -0.482 0.000 1.005 140 G CA 0.132 44.327 45.100 -1.509 0.000 0.713 140 G HN 0.606 nan 8.290 nan 0.000 0.515 141 H N -0.416 118.355 119.070 -0.498 0.000 2.848 141 H HA 0.365 4.919 4.556 -0.002 0.000 0.341 141 H C 1.292 176.476 175.328 -0.239 0.000 1.060 141 H CA -0.141 55.726 56.048 -0.302 0.000 1.444 141 H CB 0.493 30.114 29.762 -0.234 0.000 1.446 141 H HN 0.272 nan 8.280 nan 0.000 0.583 142 I N 5.929 126.393 120.570 -0.177 0.000 2.243 142 I HA -0.033 4.135 4.170 -0.004 0.000 0.297 142 I C 1.139 177.211 176.117 -0.076 0.000 1.161 142 I CA 0.070 61.288 61.300 -0.136 0.000 1.298 142 I CB -0.061 37.808 38.000 -0.217 0.000 1.475 142 I HN 0.631 nan 8.210 nan 0.000 0.561 143 I N 5.579 126.091 120.570 -0.098 0.000 2.315 143 I HA -0.151 4.017 4.170 -0.004 0.000 0.251 143 I C 0.573 176.743 176.117 0.089 0.000 1.125 143 I CA 1.140 62.410 61.300 -0.050 0.000 1.392 143 I CB -0.317 37.614 38.000 -0.114 0.000 1.065 143 I HN 0.597 nan 8.210 nan 0.000 0.424 144 W N -1.076 120.265 121.300 0.068 0.000 3.524 144 W HA 0.521 5.177 4.660 -0.006 0.000 0.287 144 W C -1.541 175.021 176.519 0.072 0.000 1.247 144 W CA -0.940 56.434 57.345 0.049 0.000 1.197 144 W CB 0.183 29.657 29.460 0.025 0.000 1.323 144 W HN -0.402 nan 8.180 nan 0.000 0.567 145 S N 2.059 118.032 115.700 0.455 0.000 2.566 145 S HA 0.784 5.251 4.470 -0.004 0.000 0.298 145 S C -0.667 174.044 174.600 0.185 0.000 1.083 145 S CA -0.825 57.512 58.200 0.228 0.000 0.978 145 S CB 2.378 65.624 63.200 0.077 0.000 1.073 145 S HN 0.386 nan 8.310 nan 0.000 0.491 146 I N 1.544 122.145 120.570 0.051 0.000 2.474 146 I HA 0.341 4.509 4.170 -0.004 0.000 0.294 146 I C 0.171 176.244 176.117 -0.073 0.000 1.005 146 I CA -0.587 60.706 61.300 -0.013 0.000 1.113 146 I CB 1.750 39.783 38.000 0.056 0.000 1.289 146 I HN 0.562 nan 8.210 nan 0.000 0.436 147 E N 6.722 126.859 120.200 -0.106 0.000 2.390 147 E HA 0.111 4.459 4.350 -0.004 0.000 0.261 147 E C -1.586 174.942 176.600 -0.120 0.000 1.076 147 E CA -1.406 54.947 56.400 -0.078 0.000 0.905 147 E CB 0.811 30.472 29.700 -0.066 0.000 0.984 147 E HN 0.358 nan 8.360 nan 0.000 0.427 148 P HA -0.036 nan 4.420 nan 0.000 0.241 148 P C 0.250 177.532 177.300 -0.030 0.000 1.191 148 P CA 0.600 63.732 63.100 0.054 0.000 0.771 148 P CB 0.425 32.214 31.700 0.148 0.000 0.929 149 E N 1.003 121.158 120.200 -0.076 0.000 2.130 149 E HA -0.196 4.151 4.350 -0.004 0.000 0.196 149 E C 1.654 178.164 176.600 -0.151 0.000 0.998 149 E CA 1.405 57.756 56.400 -0.081 0.000 0.806 149 E CB -1.381 28.271 29.700 -0.079 0.000 0.738 149 E HN 0.469 nan 8.360 nan 0.000 0.459 150 N N -1.229 117.268 118.700 -0.338 0.000 2.309 150 N HA -0.046 4.692 4.740 -0.004 0.000 0.182 150 N C 0.502 175.687 175.510 -0.542 0.000 1.018 150 N CA 0.664 53.375 53.050 -0.565 0.000 0.876 150 N CB 0.083 38.006 38.487 -0.940 0.000 0.972 150 N HN 0.091 nan 8.380 nan 0.000 0.434 151 F N -0.569 119.402 119.950 0.035 0.000 3.142 151 F HA 0.427 4.952 4.527 -0.002 0.000 0.166 151 F C -0.458 175.361 175.800 0.031 0.000 1.598 151 F CA -1.205 56.818 58.000 0.039 0.000 0.920 151 F CB 0.420 39.449 39.000 0.048 0.000 1.949 151 F HN -0.326 nan 8.300 nan 0.000 0.306 152 Q N 0.405 120.351 119.800 0.242 0.000 2.345 152 Q HA 0.387 4.725 4.340 -0.004 0.000 0.275 152 Q C -2.892 173.179 176.000 0.118 0.000 1.063 152 Q CA -2.297 53.577 55.803 0.117 0.000 0.819 152 Q CB 1.024 29.792 28.738 0.050 0.000 1.356 152 Q HN -0.042 nan 8.270 nan 0.000 0.418 153 P HA -0.137 nan 4.420 nan 0.000 0.261 153 P C 0.003 177.362 177.300 0.098 0.000 1.158 153 P CA 0.074 63.235 63.100 0.102 0.000 0.758 153 P CB 0.617 32.367 31.700 0.084 0.000 0.763 154 L N 3.835 125.127 121.223 0.115 0.000 2.095 154 L HA 0.053 4.391 4.340 -0.004 0.000 0.204 154 L C 1.196 178.191 176.870 0.207 0.000 1.080 154 L CA 1.511 56.431 54.840 0.133 0.000 0.759 154 L CB -0.643 41.504 42.059 0.147 0.000 0.914 154 L HN 0.470 nan 8.230 nan 0.000 0.439 155 I N -2.083 118.590 120.570 0.172 0.000 2.569 155 I HA 0.449 4.617 4.170 -0.004 0.000 0.290 155 I C -0.858 175.348 176.117 0.149 0.000 1.088 155 I CA -0.572 60.846 61.300 0.198 0.000 1.047 155 I CB 1.930 40.044 38.000 0.190 0.000 1.237 155 I HN 0.114 nan 8.210 nan 0.000 0.421 156 E N 7.554 127.843 120.200 0.149 0.000 2.528 156 E HA 0.402 4.750 4.350 -0.004 0.000 0.277 156 E C -1.727 174.949 176.600 0.127 0.000 0.980 156 E CA -0.435 56.036 56.400 0.118 0.000 0.796 156 E CB 1.020 30.779 29.700 0.098 0.000 1.427 156 E HN 0.790 nan 8.360 nan 0.000 0.394 157 I N 2.968 123.617 120.570 0.133 0.000 2.365 157 I HA 0.188 4.356 4.170 -0.004 0.000 0.291 157 I C 0.157 176.350 176.117 0.127 0.000 1.004 157 I CA -0.135 61.256 61.300 0.151 0.000 1.311 157 I CB 1.458 39.569 38.000 0.184 0.000 1.401 157 I HN 0.431 nan 8.210 nan 0.000 0.491 158 Q N 7.526 127.403 119.800 0.128 0.000 2.397 158 Q HA 0.265 4.603 4.340 -0.004 0.000 0.260 158 Q C -1.044 174.987 176.000 0.051 0.000 1.002 158 Q CA -0.514 55.338 55.803 0.081 0.000 0.716 158 Q CB 1.382 30.161 28.738 0.067 0.000 1.258 158 Q HN 0.764 nan 8.270 nan 0.000 0.477 159 E N 3.087 123.287 120.200 0.001 0.000 2.390 159 E HA 0.516 4.864 4.350 -0.004 0.000 0.249 159 E C -2.008 174.448 176.600 -0.239 0.000 0.981 159 E CA -1.673 54.623 56.400 -0.173 0.000 0.860 159 E CB 1.411 31.115 29.700 0.007 0.000 1.278 159 E HN 0.260 nan 8.360 nan 0.000 0.416 160 P HA 0.085 nan 4.420 nan 0.000 0.226 160 P C -0.225 177.011 177.300 -0.107 0.000 1.161 160 P CA 0.339 63.297 63.100 -0.238 0.000 0.804 160 P CB 0.550 32.073 31.700 -0.296 0.000 0.829 161 S N -1.171 114.491 115.700 -0.063 0.000 2.773 161 S HA 0.117 4.584 4.470 -0.004 0.000 0.315 161 S C 0.287 174.909 174.600 0.037 0.000 0.599 161 S CA -0.652 57.542 58.200 -0.010 0.000 0.643 161 S CB -0.534 62.661 63.200 -0.009 0.000 0.916 161 S HN -0.062 nan 8.310 nan 0.000 0.600 162 R N 3.304 123.829 120.500 0.041 0.000 2.237 162 R HA 0.166 4.504 4.340 -0.004 0.000 0.219 162 R C 1.636 178.092 176.300 0.260 0.000 1.080 162 R CA 1.453 57.603 56.100 0.082 0.000 0.995 162 R CB -0.118 30.069 30.300 -0.189 0.000 0.875 162 R HN 0.626 nan 8.270 nan 0.000 0.462 163 L N -0.099 121.241 121.223 0.196 0.000 2.316 163 L HA 0.049 4.387 4.340 -0.004 0.000 0.207 163 L C 2.252 179.263 176.870 0.235 0.000 1.070 163 L CA 0.537 55.554 54.840 0.295 0.000 0.820 163 L CB -0.399 41.779 42.059 0.198 0.000 0.992 163 L HN 0.234 nan 8.230 nan 0.000 0.466 164 E N 0.061 120.310 120.200 0.083 0.000 2.005 164 E HA -0.133 4.215 4.350 -0.004 0.000 0.191 164 E C 1.143 177.603 176.600 -0.234 0.000 0.987 164 E CA 1.034 57.416 56.400 -0.029 0.000 0.814 164 E CB -0.531 29.158 29.700 -0.019 0.000 0.772 164 E HN 0.139 nan 8.360 nan 0.000 0.453 165 T N -0.345 114.118 114.554 -0.153 0.000 2.832 165 T HA 0.093 4.441 4.350 -0.004 0.000 0.296 165 T C -0.693 173.949 174.700 -0.097 0.000 0.968 165 T CA -0.666 61.306 62.100 -0.212 0.000 1.107 165 T CB 0.287 69.138 68.868 -0.028 0.000 0.916 165 T HN 0.184 nan 8.240 nan 0.000 0.517 166 Y N 3.500 123.835 120.300 0.059 0.000 3.007 166 Y HA 0.392 4.940 4.550 -0.004 0.000 0.390 166 Y C 0.931 176.883 175.900 0.087 0.000 1.065 166 Y CA -0.810 57.318 58.100 0.046 0.000 1.845 166 Y CB -0.721 37.503 38.460 -0.394 0.000 1.828 166 Y HN 0.647 nan 8.280 nan 0.000 0.458 167 E N -0.645 119.746 120.200 0.318 0.000 2.343 167 E HA 0.633 4.981 4.350 -0.004 0.000 0.270 167 E C -0.778 176.007 176.600 0.308 0.000 0.895 167 E CA -0.910 55.644 56.400 0.256 0.000 0.767 167 E CB 2.624 32.503 29.700 0.299 0.000 1.248 167 E HN 0.039 nan 8.360 nan 0.000 0.440 168 T N 1.203 115.923 114.554 0.277 0.000 2.932 168 T HA 0.365 4.713 4.350 -0.004 0.000 0.318 168 T C -1.851 173.043 174.700 0.323 0.000 1.265 168 T CA -0.647 61.595 62.100 0.236 0.000 1.036 168 T CB 1.077 69.966 68.868 0.034 0.000 1.209 168 T HN 0.229 nan 8.240 nan 0.000 0.484 169 L N 4.896 126.330 121.223 0.351 0.000 2.326 169 L HA 0.747 5.085 4.340 -0.004 0.000 0.278 169 L C -1.004 176.041 176.870 0.293 0.000 1.092 169 L CA -0.200 54.847 54.840 0.345 0.000 0.810 169 L CB 0.554 42.807 42.059 0.323 0.000 1.153 169 L HN 0.620 nan 8.230 nan 0.000 0.439 170 I N 6.332 127.068 120.570 0.277 0.000 2.571 170 I HA 0.416 4.583 4.170 -0.004 0.000 0.289 170 I C -0.539 175.733 176.117 0.258 0.000 1.115 170 I CA -0.495 60.964 61.300 0.265 0.000 1.045 170 I CB 1.775 39.903 38.000 0.213 0.000 1.238 170 I HN 0.521 nan 8.210 nan 0.000 0.424 171 I N 1.953 122.653 120.570 0.217 0.000 2.603 171 I HA 0.580 4.748 4.170 -0.004 0.000 0.300 171 I C -0.524 175.695 176.117 0.170 0.000 1.017 171 I CA -0.560 60.833 61.300 0.155 0.000 1.098 171 I CB 2.101 40.093 38.000 -0.013 0.000 1.279 171 I HN 0.666 nan 8.210 nan 0.000 0.437 172 E N 7.235 127.545 120.200 0.183 0.000 2.194 172 E HA 0.333 4.681 4.350 -0.004 0.000 0.284 172 E C -2.273 174.373 176.600 0.076 0.000 1.035 172 E CA -2.154 54.370 56.400 0.206 0.000 0.836 172 E CB 1.003 30.906 29.700 0.338 0.000 1.070 172 E HN 0.426 nan 8.360 nan 0.000 0.401 173 P HA 0.143 nan 4.420 nan 0.000 0.238 173 P C -1.337 176.197 177.300 0.389 0.000 1.794 173 P CA 0.076 63.244 63.100 0.113 0.000 1.088 173 P CB -0.733 30.993 31.700 0.043 0.000 1.923 174 F N 1.453 121.509 119.950 0.176 0.000 2.704 174 F HA 0.453 4.977 4.527 -0.004 0.000 0.312 174 F C 0.549 176.481 175.800 0.220 0.000 1.108 174 F CA 0.745 58.901 58.000 0.259 0.000 1.005 174 F CB 1.020 40.201 39.000 0.302 0.000 1.277 174 F HN 0.498 nan 8.300 nan 0.000 0.445 175 G N 4.548 112.801 108.800 -0.911 0.000 2.634 175 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.309 175 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.309 175 G C 0.483 175.363 174.900 -0.034 0.000 1.265 175 G CA 0.707 45.490 45.100 -0.529 0.000 0.998 175 G HN 0.807 nan 8.290 nan 0.000 0.551 176 D N 2.525 122.910 120.400 -0.025 0.000 2.384 176 D HA 0.295 4.933 4.640 -0.004 0.000 0.222 176 D C 1.703 177.985 176.300 -0.029 0.000 0.976 176 D CA 2.224 56.211 54.000 -0.021 0.000 0.915 176 D CB -0.883 39.892 40.800 -0.041 0.000 0.896 176 D HN 1.847 nan 8.370 nan 0.000 0.523 177 G N 1.576 110.336 108.800 -0.066 0.000 2.438 177 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.272 177 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.272 177 G C -0.121 174.606 174.900 -0.288 0.000 0.991 177 G CA -0.108 44.638 45.100 -0.590 0.000 1.348 177 G HN 0.355 nan 8.290 nan 0.000 0.483 178 N N -0.498 118.158 118.700 -0.074 0.000 2.508 178 N HA 0.455 5.193 4.740 -0.004 0.000 0.264 178 N C 0.715 176.221 175.510 -0.007 0.000 1.216 178 N CA -0.242 52.792 53.050 -0.027 0.000 0.943 178 N CB 0.403 38.921 38.487 0.051 0.000 1.113 178 N HN 0.428 nan 8.380 nan 0.000 0.447 179 I N 3.031 123.546 120.570 -0.091 0.000 2.321 179 I HA 0.234 4.402 4.170 -0.004 0.000 0.291 179 I C -0.718 175.322 176.117 -0.128 0.000 0.998 179 I CA -0.375 60.903 61.300 -0.036 0.000 1.227 179 I CB 0.528 38.492 38.000 -0.060 0.000 1.368 179 I HN 0.493 nan 8.210 nan 0.000 0.466 180 Y N 5.302 125.650 120.300 0.080 0.000 2.650 180 Y HA 0.626 5.174 4.550 -0.003 0.000 0.331 180 Y C -0.739 175.297 175.900 0.227 0.000 1.082 180 Y CA -0.710 57.464 58.100 0.124 0.000 1.171 180 Y CB 1.920 40.433 38.460 0.089 0.000 1.326 180 Y HN 0.448 nan 8.280 nan 0.000 0.513 181 Y N 1.308 121.747 120.300 0.232 0.000 2.474 181 Y HA 0.464 5.011 4.550 -0.004 0.000 0.326 181 Y C -2.540 173.447 175.900 0.146 0.000 1.160 181 Y CA -1.942 56.248 58.100 0.149 0.000 1.056 181 Y CB 1.126 39.637 38.460 0.084 0.000 1.330 181 Y HN 0.507 nan 8.280 nan 0.000 0.447 182 F N 7.653 127.216 119.950 -0.644 0.000 2.518 182 F HA 0.593 5.118 4.527 -0.003 0.000 0.323 182 F C -1.669 173.705 175.800 -0.710 0.000 1.129 182 F CA -0.483 57.131 58.000 -0.644 0.000 0.920 182 F CB 1.168 39.884 39.000 -0.473 0.000 1.160 182 F HN 0.637 nan 8.300 nan 0.000 0.440 183 N N 4.399 122.381 118.700 -1.197 0.000 2.296 183 N HA 0.445 5.182 4.740 -0.004 0.000 0.294 183 N C 0.155 174.976 175.510 -1.147 0.000 1.033 183 N CA -0.018 52.526 53.050 -0.844 0.000 0.839 183 N CB 2.088 40.285 38.487 -0.485 0.000 1.395 183 N HN 0.745 nan 8.380 nan 0.000 0.479 184 A N 2.723 124.970 122.820 -0.956 0.000 2.024 184 A HA -0.160 4.158 4.320 -0.004 0.000 0.220 184 A C 1.399 178.598 177.584 -0.641 0.000 1.164 184 A CA 1.242 52.612 52.037 -1.111 0.000 0.643 184 A CB -0.762 16.981 19.000 -2.095 0.000 0.806 184 A HN 0.824 nan 8.150 nan 0.000 0.451 185 H N -0.378 118.485 119.070 -0.345 0.000 2.363 185 H HA -0.017 4.537 4.556 -0.003 0.000 0.301 185 H C 0.564 175.800 175.328 -0.152 0.000 1.074 185 H CA 1.692 57.632 56.048 -0.180 0.000 1.354 185 H CB -0.051 29.645 29.762 -0.110 0.000 1.397 185 H HN 0.693 nan 8.280 nan 0.000 0.516 186 Q N -0.128 119.597 119.800 -0.124 0.000 2.217 186 Q HA 0.387 4.725 4.340 -0.004 0.000 0.340 186 Q C 0.883 176.776 176.000 -0.178 0.000 0.893 186 Q CA 0.213 55.965 55.803 -0.086 0.000 1.142 186 Q CB 1.287 30.013 28.738 -0.020 0.000 1.288 186 Q HN 0.360 nan 8.270 nan 0.000 0.426 187 G N 1.367 109.970 108.800 -0.328 0.000 2.582 187 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.300 187 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.300 187 G C -0.606 173.971 174.900 -0.538 0.000 1.300 187 G CA 0.073 44.919 45.100 -0.424 0.000 0.959 187 G HN 0.501 nan 8.290 nan 0.000 0.548 188 L N 0.443 121.618 121.223 -0.080 0.000 2.292 188 L HA 0.712 5.050 4.340 -0.004 0.000 0.284 188 L C 0.296 177.200 176.870 0.057 0.000 1.065 188 L CA 0.032 54.872 54.840 0.000 0.000 0.806 188 L CB 1.305 43.352 42.059 -0.020 0.000 1.175 188 L HN 0.714 nan 8.230 nan 0.000 0.431 189 Q N 3.366 123.231 119.800 0.108 0.000 2.387 189 Q HA 0.447 4.785 4.340 -0.004 0.000 0.273 189 Q C -1.283 174.865 176.000 0.246 0.000 1.089 189 Q CA -0.855 55.060 55.803 0.188 0.000 0.824 189 Q CB 2.333 31.187 28.738 0.194 0.000 1.367 189 Q HN 0.497 nan 8.270 nan 0.000 0.443 190 K N 2.270 122.739 120.400 0.114 0.000 2.263 190 K HA 0.373 4.690 4.320 -0.004 0.000 0.272 190 K C -0.954 175.558 176.600 -0.146 0.000 1.033 190 K CA -0.284 55.895 56.287 -0.180 0.000 0.884 190 K CB 0.537 32.899 32.500 -0.231 0.000 1.107 190 K HN 0.536 nan 8.250 nan 0.000 0.460 191 L N 5.992 127.103 121.223 -0.186 0.000 2.418 191 L HA 0.274 4.612 4.340 -0.004 0.000 0.265 191 L C -1.537 175.239 176.870 -0.155 0.000 1.143 191 L CA -1.912 52.851 54.840 -0.128 0.000 0.809 191 L CB 0.992 42.980 42.059 -0.118 0.000 1.124 191 L HN 0.609 nan 8.230 nan 0.000 0.456 192 P HA 0.220 nan 4.420 nan 0.000 0.235 192 P C -0.806 176.441 177.300 -0.088 0.000 1.725 192 P CA 0.355 63.403 63.100 -0.086 0.000 0.894 192 P CB 0.007 31.671 31.700 -0.059 0.000 1.704 193 L N -0.885 120.273 121.223 -0.107 0.000 2.415 193 L HA 0.587 4.925 4.340 -0.004 0.000 0.256 193 L C -0.034 176.775 176.870 -0.101 0.000 1.010 193 L CA -0.838 53.943 54.840 -0.098 0.000 0.826 193 L CB 2.432 44.428 42.059 -0.105 0.000 1.405 193 L HN -0.100 nan 8.230 nan 0.000 0.410 194 S N 0.062 115.707 115.700 -0.091 0.000 2.548 194 S HA 0.548 5.016 4.470 -0.004 0.000 0.286 194 S C 0.544 175.074 174.600 -0.116 0.000 1.098 194 S CA -0.679 57.461 58.200 -0.101 0.000 0.930 194 S CB 1.770 64.922 63.200 -0.080 0.000 1.070 194 S HN 0.611 nan 8.310 nan 0.000 0.480 195 I N 2.468 122.944 120.570 -0.156 0.000 2.252 195 I HA -0.097 4.070 4.170 -0.004 0.000 0.245 195 I C 2.831 178.809 176.117 -0.230 0.000 1.102 195 I CA 1.265 62.476 61.300 -0.149 0.000 1.385 195 I CB -0.253 37.681 38.000 -0.111 0.000 1.064 195 I HN 0.864 nan 8.210 nan 0.000 0.414 196 R N 0.947 121.173 120.500 -0.458 0.000 2.115 196 R HA -0.314 4.024 4.340 -0.004 0.000 0.239 196 R C 2.331 178.596 176.300 -0.059 0.000 1.133 196 R CA 2.411 58.261 56.100 -0.416 0.000 0.935 196 R CB -0.682 29.456 30.300 -0.269 0.000 0.853 196 R HN 0.389 nan 8.270 nan 0.000 0.433 197 Q N 0.072 119.833 119.800 -0.065 0.000 2.112 197 Q HA -0.217 4.120 4.340 -0.004 0.000 0.206 197 Q C 2.139 178.124 176.000 -0.026 0.000 0.987 197 Q CA 1.870 57.656 55.803 -0.029 0.000 0.858 197 Q CB -0.075 28.636 28.738 -0.045 0.000 0.905 197 Q HN 0.418 nan 8.270 nan 0.000 0.420 198 L N -0.178 121.023 121.223 -0.037 0.000 1.976 198 L HA -0.178 4.160 4.340 -0.004 0.000 0.209 198 L C 2.482 179.368 176.870 0.027 0.000 1.071 198 L CA 1.325 56.148 54.840 -0.028 0.000 0.746 198 L CB -0.922 41.128 42.059 -0.016 0.000 0.890 198 L HN 0.067 nan 8.230 nan 0.000 0.432 199 V N -0.722 119.241 119.914 0.081 0.000 2.313 199 V HA -0.366 3.752 4.120 -0.004 0.000 0.253 199 V C 2.163 178.321 176.094 0.108 0.000 1.070 199 V CA 2.079 64.460 62.300 0.135 0.000 1.057 199 V CB -0.844 31.135 31.823 0.260 0.000 0.653 199 V HN 0.508 nan 8.190 nan 0.000 0.450 200 S N -0.573 115.185 115.700 0.097 0.000 2.720 200 S HA -0.017 4.451 4.470 -0.004 0.000 0.222 200 S C 1.251 175.872 174.600 0.035 0.000 0.958 200 S CA 0.952 59.196 58.200 0.073 0.000 0.943 200 S CB -0.253 62.990 63.200 0.071 0.000 0.779 200 S HN 0.865 nan 8.310 nan 0.000 0.526 201 T N -0.982 113.582 114.554 0.018 0.000 3.571 201 T HA 0.326 4.674 4.350 -0.004 0.000 0.292 201 T C 0.022 174.721 174.700 -0.001 0.000 0.994 201 T CA -0.545 61.551 62.100 -0.006 0.000 0.996 201 T CB -0.012 68.832 68.868 -0.040 0.000 1.185 201 T HN 0.076 nan 8.240 nan 0.000 0.482 202 S N 2.764 118.486 115.700 0.036 0.000 2.707 202 S HA 0.738 5.206 4.470 -0.004 0.000 0.276 202 S C -2.459 172.176 174.600 0.057 0.000 1.179 202 S CA -1.090 57.148 58.200 0.064 0.000 0.992 202 S CB 0.307 63.558 63.200 0.086 0.000 1.030 202 S HN 0.468 nan 8.310 nan 0.000 0.554 203 P HA 0.489 nan 4.420 nan 0.000 0.285 203 P C -1.390 175.978 177.300 0.114 0.000 1.259 203 P CA -0.568 62.595 63.100 0.106 0.000 0.794 203 P CB 0.398 32.161 31.700 0.105 0.000 0.940 204 L N 3.269 124.584 121.223 0.154 0.000 2.333 204 L HA 0.436 4.774 4.340 -0.004 0.000 0.280 204 L C -0.790 176.240 176.870 0.268 0.000 1.004 204 L CA -0.568 54.355 54.840 0.138 0.000 0.820 204 L CB 0.900 42.948 42.059 -0.018 0.000 1.247 204 L HN 0.496 nan 8.230 nan 0.000 0.416 205 H N 6.002 125.154 119.070 0.136 0.000 2.489 205 H HA 0.572 5.126 4.556 -0.004 0.000 0.343 205 H C -1.954 173.450 175.328 0.126 0.000 1.086 205 H CA -0.737 55.408 56.048 0.161 0.000 1.198 205 H CB 2.030 31.865 29.762 0.122 0.000 1.490 205 H HN 0.576 nan 8.280 nan 0.000 0.504 206 L N 5.245 126.286 121.223 -0.303 0.000 2.439 206 L HA 0.321 4.659 4.340 -0.004 0.000 0.270 206 L C -0.775 175.954 176.870 -0.235 0.000 0.972 206 L CA -0.506 54.248 54.840 -0.143 0.000 0.836 206 L CB 1.518 43.570 42.059 -0.011 0.000 1.255 206 L HN 0.680 nan 8.230 nan 0.000 0.404 207 K N 3.468 123.803 120.400 -0.108 0.000 2.385 207 K HA 0.266 4.584 4.320 -0.004 0.000 0.229 207 K C -0.244 176.349 176.600 -0.011 0.000 1.089 207 K CA -0.216 56.039 56.287 -0.053 0.000 1.060 207 K CB 0.426 32.957 32.500 0.051 0.000 1.698 207 K HN 0.759 nan 8.250 nan 0.000 0.469 208 T N 1.942 116.489 114.554 -0.012 0.000 2.934 208 T HA 0.020 4.367 4.350 -0.004 0.000 0.306 208 T C -0.398 174.304 174.700 0.003 0.000 1.042 208 T CA 0.477 62.577 62.100 0.000 0.000 1.145 208 T CB 0.186 69.057 68.868 0.005 0.000 0.982 208 T HN 0.722 nan 8.240 nan 0.000 0.544 221 D N 0.602 121.015 120.400 0.021 0.000 2.340 221 D HA 0.389 5.026 4.640 -0.004 0.000 0.240 221 D C -1.169 175.146 176.300 0.026 0.000 1.001 221 D CA -0.418 53.602 54.000 0.033 0.000 0.888 221 D CB 1.140 41.972 40.800 0.053 0.000 1.310 221 D HN 0.384 nan 8.370 nan 0.000 0.474 222 E N 1.055 121.276 120.200 0.034 0.000 2.171 222 E HA 0.600 4.948 4.350 -0.004 0.000 0.271 222 E C -0.866 175.811 176.600 0.128 0.000 0.916 222 E CA -1.000 55.402 56.400 0.003 0.000 0.774 222 E CB 2.005 31.640 29.700 -0.107 0.000 1.128 222 E HN 0.022 nan 8.360 nan 0.000 0.403 223 K N 1.165 121.594 120.400 0.048 0.000 2.185 223 K HA 0.600 4.918 4.320 -0.004 0.000 0.240 223 K C -1.356 175.264 176.600 0.035 0.000 0.983 223 K CA -0.962 55.346 56.287 0.035 0.000 0.873 223 K CB 2.276 34.732 32.500 -0.073 0.000 1.118 223 K HN 0.353 nan 8.250 nan 0.000 0.441 224 V N 2.758 122.682 119.914 0.016 0.000 2.569 224 V HA 0.434 4.552 4.120 -0.004 0.000 0.301 224 V C -1.931 174.142 176.094 -0.035 0.000 1.044 224 V CA -0.568 61.818 62.300 0.144 0.000 0.874 224 V CB 0.880 32.895 31.823 0.321 0.000 1.002 224 V HN 0.606 nan 8.190 nan 0.000 0.424 225 Y N 4.555 124.863 120.300 0.012 0.000 2.434 225 Y HA 0.601 5.148 4.550 -0.004 0.000 0.341 225 Y C 0.921 176.810 175.900 -0.018 0.000 0.965 225 Y CA -0.598 57.481 58.100 -0.036 0.000 1.205 225 Y CB 1.592 40.034 38.460 -0.030 0.000 1.121 225 Y HN 0.731 nan 8.280 nan 0.000 0.507 226 T N -0.200 114.381 114.554 0.044 0.000 2.824 226 T HA 0.858 5.206 4.350 -0.004 0.000 0.280 226 T C 0.407 175.135 174.700 0.047 0.000 0.995 226 T CA -0.669 61.461 62.100 0.051 0.000 1.009 226 T CB 1.859 70.745 68.868 0.030 0.000 0.955 226 T HN 0.705 nan 8.240 nan 0.000 0.452 227 G N 0.306 109.148 108.800 0.070 0.000 2.938 227 G HA2 0.735 4.693 3.960 -0.004 0.000 0.258 227 G HA3 0.735 4.693 3.960 -0.004 0.000 0.258 227 G C -0.696 174.244 174.900 0.067 0.000 1.356 227 G CA -0.699 44.450 45.100 0.082 0.000 1.052 227 G HN 1.574 nan 8.290 nan 0.000 0.550 228 S N -1.133 114.612 115.700 0.075 0.000 2.674 228 S HA 0.416 4.884 4.470 -0.004 0.000 0.321 228 S C -1.354 173.251 174.600 0.009 0.000 0.934 228 S CA -0.560 57.660 58.200 0.034 0.000 0.827 228 S CB 0.869 64.087 63.200 0.031 0.000 1.041 228 S HN 1.103 nan 8.310 nan 0.000 0.470 229 M N 5.008 124.565 119.600 -0.072 0.000 2.271 229 M HA 0.554 5.031 4.480 -0.004 0.000 0.285 229 M C -1.719 174.438 176.300 -0.239 0.000 1.059 229 M CA -0.154 55.002 55.300 -0.240 0.000 0.940 229 M CB 1.920 34.348 32.600 -0.287 0.000 1.636 229 M HN 0.932 nan 8.290 nan 0.000 0.460 230 R N 1.955 122.287 120.500 -0.280 0.000 2.854 230 R HA 0.748 5.085 4.340 -0.004 0.000 0.271 230 R C -0.706 175.452 176.300 -0.235 0.000 0.996 230 R CA -0.907 55.071 56.100 -0.205 0.000 0.961 230 R CB 2.317 32.530 30.300 -0.145 0.000 1.182 230 R HN 0.627 nan 8.270 nan 0.000 0.479 231 T N 1.799 116.249 114.554 -0.172 0.000 2.885 231 T HA 0.614 4.962 4.350 -0.004 0.000 0.285 231 T C -0.478 174.140 174.700 -0.136 0.000 1.019 231 T CA -0.446 61.559 62.100 -0.159 0.000 1.010 231 T CB 0.928 69.719 68.868 -0.129 0.000 1.022 231 T HN 0.284 nan 8.240 nan 0.000 0.466 232 I N 2.544 123.026 120.570 -0.146 0.000 2.865 232 I HA 0.534 4.702 4.170 -0.004 0.000 0.302 232 I C -1.047 174.970 176.117 -0.167 0.000 1.140 232 I CA -0.993 60.196 61.300 -0.184 0.000 1.021 232 I CB 2.473 40.316 38.000 -0.262 0.000 1.233 232 I HN 0.490 nan 8.210 nan 0.000 0.427 233 M N 4.556 124.042 119.600 -0.190 0.000 2.395 233 M HA 0.503 4.981 4.480 -0.004 0.000 0.307 233 M C -1.951 174.240 176.300 -0.182 0.000 1.091 233 M CA -0.177 55.075 55.300 -0.080 0.000 0.919 233 M CB 1.977 34.598 32.600 0.034 0.000 1.662 233 M HN 0.309 nan 8.290 nan 0.000 0.440 234 Y N 0.765 121.137 120.300 0.120 0.000 2.446 234 Y HA 0.686 5.235 4.550 -0.003 0.000 0.345 234 Y C 0.056 176.022 175.900 0.110 0.000 0.984 234 Y CA -0.801 57.370 58.100 0.118 0.000 1.058 234 Y CB 2.256 40.805 38.460 0.149 0.000 1.220 234 Y HN 0.631 nan 8.280 nan 0.000 0.455 235 T N 1.411 116.120 114.554 0.257 0.000 2.779 235 T HA 0.823 5.171 4.350 -0.004 0.000 0.280 235 T C -0.753 174.026 174.700 0.131 0.000 0.987 235 T CA -0.555 61.648 62.100 0.172 0.000 0.966 235 T CB 0.648 69.601 68.868 0.143 0.000 0.933 235 T HN 0.496 nan 8.240 nan 0.000 0.442 236 I N 2.935 123.559 120.570 0.090 0.000 2.647 236 I HA 0.387 4.555 4.170 -0.004 0.000 0.295 236 I C 0.020 176.130 176.117 -0.010 0.000 1.078 236 I CA -1.108 60.200 61.300 0.013 0.000 1.048 236 I CB 2.259 40.260 38.000 0.002 0.000 1.239 236 I HN 0.721 nan 8.210 nan 0.000 0.421 237 N N 6.138 124.787 118.700 -0.085 0.000 2.420 237 N HA 0.182 4.920 4.740 -0.004 0.000 0.262 237 N C 0.600 176.079 175.510 -0.051 0.000 1.144 237 N CA -0.150 52.865 53.050 -0.059 0.000 0.952 237 N CB 1.107 39.540 38.487 -0.090 0.000 1.081 237 N HN 0.657 nan 8.380 nan 0.000 0.480 238 M N 2.993 122.652 119.600 0.099 0.000 2.059 238 M HA -0.214 4.264 4.480 -0.004 0.000 0.259 238 M C 2.081 178.607 176.300 0.376 0.000 1.072 238 M CA 1.289 56.772 55.300 0.305 0.000 1.117 238 M CB -0.478 32.275 32.600 0.255 0.000 1.320 238 M HN 0.575 nan 8.290 nan 0.000 0.408 239 L N 1.006 122.347 121.223 0.195 0.000 2.095 239 L HA -0.345 3.993 4.340 -0.004 0.000 0.229 239 L C 1.770 178.742 176.870 0.169 0.000 1.097 239 L CA 2.707 57.644 54.840 0.161 0.000 0.813 239 L CB -0.952 41.153 42.059 0.077 0.000 0.907 239 L HN 0.589 nan 8.230 nan 0.000 0.445 240 N N -2.568 116.115 118.700 -0.029 0.000 2.571 240 N HA 0.104 4.842 4.740 -0.004 0.000 0.195 240 N C 1.360 176.405 175.510 -0.775 0.000 1.040 240 N CA 0.794 53.732 53.050 -0.187 0.000 0.890 240 N CB 0.687 39.089 38.487 -0.142 0.000 1.233 240 N HN 0.504 nan 8.380 nan 0.000 0.435 241 G N 1.343 109.422 108.800 -1.202 0.000 2.163 241 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.213 241 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.213 241 G C -0.518 173.900 174.900 -0.804 0.000 0.991 241 G CA 0.242 44.234 45.100 -1.846 0.000 0.653 241 G HN 0.671 nan 8.290 nan 0.000 0.518 242 E N 0.374 120.296 120.200 -0.464 0.000 2.331 242 E HA 0.596 4.944 4.350 -0.004 0.000 0.272 242 E C 0.139 176.621 176.600 -0.197 0.000 1.036 242 E CA -0.892 55.350 56.400 -0.263 0.000 0.864 242 E CB 1.399 30.996 29.700 -0.171 0.000 1.035 242 E HN 0.309 nan 8.360 nan 0.000 0.408 243 I N 3.938 124.435 120.570 -0.120 0.000 2.363 243 I HA 0.004 4.172 4.170 -0.004 0.000 0.292 243 I C 0.959 177.071 176.117 -0.010 0.000 1.075 243 I CA 0.049 61.337 61.300 -0.020 0.000 1.333 243 I CB 0.326 38.351 38.000 0.042 0.000 1.415 243 I HN 0.679 nan 8.210 nan 0.000 0.502 244 I N 4.077 124.652 120.570 0.007 0.000 2.277 244 I HA -0.099 4.069 4.170 -0.004 0.000 0.243 244 I C 0.893 177.006 176.117 -0.007 0.000 1.094 244 I CA 0.943 62.244 61.300 0.002 0.000 1.393 244 I CB 0.071 38.081 38.000 0.017 0.000 1.078 244 I HN 0.702 nan 8.210 nan 0.000 0.417 245 S N -0.132 115.568 115.700 0.001 0.000 2.533 245 S HA 0.785 5.252 4.470 -0.004 0.000 0.271 245 S C -0.850 173.639 174.600 -0.184 0.000 1.143 245 S CA -0.789 57.327 58.200 -0.141 0.000 0.891 245 S CB 2.033 65.153 63.200 -0.135 0.000 1.105 245 S HN 0.158 nan 8.310 nan 0.000 0.468 246 A N 2.362 124.925 122.820 -0.428 0.000 2.342 246 A HA 0.882 5.199 4.320 -0.004 0.000 0.323 246 A C -1.206 175.920 177.584 -0.763 0.000 1.125 246 A CA -0.695 51.096 52.037 -0.410 0.000 0.785 246 A CB 0.533 19.433 19.000 -0.166 0.000 1.221 246 A HN 0.758 nan 8.150 nan 0.000 0.463 247 F N 0.899 120.701 119.950 -0.247 0.000 2.593 247 F HA 0.729 5.255 4.527 -0.003 0.000 0.320 247 F C 0.799 176.476 175.800 -0.205 0.000 1.060 247 F CA 0.389 58.284 58.000 -0.175 0.000 0.940 247 F CB 2.626 41.554 39.000 -0.121 0.000 1.268 247 F HN 1.241 nan 8.300 nan 0.000 0.475 248 G N 1.915 110.795 108.800 0.133 0.000 2.690 248 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.686 248 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.686 248 G C -2.716 172.169 174.900 -0.026 0.000 1.277 248 G CA -1.476 43.633 45.100 0.014 0.000 0.799 248 G HN 0.444 nan 8.290 nan 0.000 0.613 249 P HA -0.136 nan 4.420 nan 0.000 0.094 249 P C 1.278 178.554 177.300 -0.039 0.000 1.071 249 P CA 2.443 65.523 63.100 -0.033 0.000 0.972 249 P CB -0.797 30.877 31.700 -0.044 0.000 1.786 250 G N -2.439 106.334 108.800 -0.046 0.000 2.522 250 G HA2 0.258 4.216 3.960 -0.004 0.000 0.177 250 G HA3 0.258 4.216 3.960 -0.004 0.000 0.177 250 G C -0.317 174.561 174.900 -0.037 0.000 1.298 250 G CA 0.309 45.380 45.100 -0.048 0.000 0.670 250 G HN 0.247 nan 8.290 nan 0.000 0.664 251 S N 0.270 115.924 115.700 -0.077 0.000 2.486 251 S HA 0.306 4.774 4.470 -0.004 0.000 0.184 251 S C -1.569 172.938 174.600 -0.156 0.000 0.774 251 S CA -0.588 57.566 58.200 -0.076 0.000 0.995 251 S CB 0.112 63.287 63.200 -0.042 0.000 1.427 251 S HN 0.220 nan 8.310 nan 0.000 0.398 252 K N 3.039 123.364 120.400 -0.124 0.000 2.095 252 K HA 0.204 4.521 4.320 -0.004 0.000 0.258 252 K C 0.678 177.097 176.600 -0.301 0.000 1.120 252 K CA 0.050 56.209 56.287 -0.214 0.000 1.026 252 K CB -0.321 32.250 32.500 0.117 0.000 1.256 252 K HN 0.586 nan 8.250 nan 0.000 0.360 253 N N 0.455 118.836 118.700 -0.532 0.000 2.374 253 N HA 0.453 5.191 4.740 -0.004 0.000 0.284 253 N C 0.025 175.350 175.510 -0.309 0.000 1.280 253 N CA -0.309 52.535 53.050 -0.344 0.000 0.963 253 N CB 0.660 38.995 38.487 -0.253 0.000 1.141 253 N HN 0.483 nan 8.380 nan 0.000 0.565 276 N N 1.608 120.331 118.700 0.038 0.000 2.904 276 N HA 0.442 5.179 4.740 -0.004 0.000 0.257 276 N C -0.881 174.664 175.510 0.057 0.000 1.363 276 N CA -0.073 53.006 53.050 0.049 0.000 0.856 276 N CB 0.125 38.642 38.487 0.051 0.000 1.166 276 N HN 0.237 nan 8.380 nan 0.000 0.499 277 M N -0.039 119.595 119.600 0.057 0.000 2.719 277 M HA 0.615 5.092 4.480 -0.004 0.000 0.291 277 M C -0.881 175.462 176.300 0.072 0.000 1.264 277 M CA -0.998 54.341 55.300 0.064 0.000 0.811 277 M CB 2.558 35.188 32.600 0.050 0.000 1.756 277 M HN 0.154 nan 8.290 nan 0.000 0.464 278 I N 0.545 121.163 120.570 0.081 0.000 2.686 278 I HA 0.706 4.873 4.170 -0.004 0.000 0.295 278 I C -1.809 174.356 176.117 0.079 0.000 1.114 278 I CA -1.119 60.228 61.300 0.079 0.000 1.038 278 I CB 2.171 40.228 38.000 0.096 0.000 1.238 278 I HN 0.565 nan 8.210 nan 0.000 0.420 279 V N 8.515 128.467 119.914 0.063 0.000 2.495 279 V HA 0.633 4.751 4.120 -0.004 0.000 0.298 279 V C -1.067 175.058 176.094 0.052 0.000 1.031 279 V CA -0.391 61.957 62.300 0.080 0.000 0.871 279 V CB 1.675 33.543 31.823 0.076 0.000 0.988 279 V HN 0.610 nan 8.190 nan 0.000 0.432 280 I N 5.797 126.427 120.570 0.099 0.000 2.533 280 I HA 0.825 4.992 4.170 -0.004 0.000 0.290 280 I C 0.367 176.588 176.117 0.174 0.000 1.056 280 I CA -0.277 61.065 61.300 0.069 0.000 1.057 280 I CB 1.759 39.784 38.000 0.042 0.000 1.240 280 I HN 0.764 nan 8.210 nan 0.000 0.423 281 G N 5.318 114.181 108.800 0.105 0.000 2.522 281 G HA2 0.460 4.418 3.960 -0.004 0.000 0.304 281 G HA3 0.460 4.418 3.960 -0.004 0.000 0.304 281 G C -1.242 173.746 174.900 0.145 0.000 1.210 281 G CA -0.472 44.688 45.100 0.100 0.000 0.960 281 G HN 0.618 nan 8.290 nan 0.000 0.497 282 K N 0.033 120.432 120.400 -0.001 0.000 2.635 282 K HA 0.265 4.583 4.320 -0.004 0.000 0.266 282 K C -1.131 175.344 176.600 -0.209 0.000 1.033 282 K CA -0.464 55.725 56.287 -0.164 0.000 0.919 282 K CB 1.688 33.930 32.500 -0.430 0.000 1.289 282 K HN 0.665 nan 8.250 nan 0.000 0.463 283 T N 3.796 118.224 114.554 -0.209 0.000 2.882 283 T HA 0.608 4.956 4.350 -0.004 0.000 0.287 283 T C -0.126 174.351 174.700 -0.371 0.000 0.992 283 T CA -0.453 61.469 62.100 -0.296 0.000 1.076 283 T CB 0.270 68.963 68.868 -0.293 0.000 0.961 283 T HN 0.470 nan 8.240 nan 0.000 0.490 284 I N 4.907 125.222 120.570 -0.425 0.000 2.476 284 I HA 0.356 4.524 4.170 -0.004 0.000 0.281 284 I C -0.782 175.152 176.117 -0.306 0.000 1.040 284 I CA -0.761 60.356 61.300 -0.305 0.000 1.094 284 I CB 1.160 39.044 38.000 -0.193 0.000 1.219 284 I HN 0.552 nan 8.210 nan 0.000 0.450 285 F N 3.727 123.593 119.950 -0.140 0.000 2.370 285 F HA 0.513 5.038 4.527 -0.004 0.000 0.319 285 F C 0.586 176.399 175.800 0.021 0.000 1.129 285 F CA -0.437 57.544 58.000 -0.031 0.000 1.109 285 F CB 0.839 39.860 39.000 0.035 0.000 1.262 285 F HN 0.387 nan 8.300 nan 0.000 0.534 286 E N 2.060 122.411 120.200 0.252 0.000 2.454 286 E HA 0.326 4.673 4.350 -0.004 0.000 0.315 286 E C -2.150 174.536 176.600 0.143 0.000 0.907 286 E CA -0.524 55.976 56.400 0.167 0.000 0.797 286 E CB 1.234 30.993 29.700 0.098 0.000 1.396 286 E HN 0.608 nan 8.360 nan 0.000 0.389 287 L N 3.455 124.761 121.223 0.138 0.000 2.309 287 L HA 0.841 5.178 4.340 -0.004 0.000 0.282 287 L C -0.284 176.608 176.870 0.037 0.000 1.036 287 L CA -0.111 54.788 54.840 0.097 0.000 0.806 287 L CB 1.572 43.696 42.059 0.108 0.000 1.220 287 L HN 0.538 nan 8.230 nan 0.000 0.429 288 G N 5.857 114.629 108.800 -0.048 0.000 2.675 288 G HA2 0.502 4.460 3.960 -0.004 0.000 0.297 288 G HA3 0.502 4.460 3.960 -0.004 0.000 0.297 288 G C -1.496 173.160 174.900 -0.407 0.000 1.399 288 G CA -0.400 44.582 45.100 -0.196 0.000 0.981 288 G HN 0.776 nan 8.290 nan 0.000 0.519 289 I N 1.849 122.206 120.570 -0.355 0.000 2.354 289 I HA 0.559 4.727 4.170 -0.004 0.000 0.292 289 I C -1.070 174.860 176.117 -0.311 0.000 0.989 289 I CA -1.022 59.979 61.300 -0.498 0.000 1.188 289 I CB 1.137 38.769 38.000 -0.613 0.000 1.342 289 I HN 0.398 nan 8.210 nan 0.000 0.457 290 H N 5.561 124.494 119.070 -0.227 0.000 2.697 290 H HA 0.333 4.887 4.556 -0.004 0.000 0.270 290 H C -0.544 174.631 175.328 -0.254 0.000 1.188 290 H CA -0.462 55.459 56.048 -0.211 0.000 1.322 290 H CB 1.225 30.852 29.762 -0.225 0.000 1.405 290 H HN 0.547 nan 8.280 nan 0.000 0.502 291 S N 2.007 117.685 115.700 -0.037 0.000 2.525 291 S HA 0.165 4.633 4.470 -0.004 0.000 0.278 291 S C 0.683 175.261 174.600 -0.037 0.000 1.234 291 S CA -0.396 57.808 58.200 0.007 0.000 1.058 291 S CB 0.486 63.720 63.200 0.058 0.000 0.983 291 S HN 0.461 nan 8.310 nan 0.000 0.495 292 Y N 2.263 122.580 120.300 0.028 0.000 2.475 292 Y HA -0.012 4.536 4.550 -0.003 0.000 0.289 292 Y C 2.380 178.289 175.900 0.015 0.000 1.121 292 Y CA 1.032 59.147 58.100 0.025 0.000 1.257 292 Y CB -0.080 38.401 38.460 0.035 0.000 1.026 292 Y HN 0.791 nan 8.280 nan 0.000 0.555 293 D N -1.150 119.347 120.400 0.161 0.000 2.218 293 D HA -0.102 4.536 4.640 -0.004 0.000 0.204 293 D C 1.775 178.101 176.300 0.043 0.000 0.976 293 D CA 1.607 55.659 54.000 0.087 0.000 0.853 293 D CB -0.075 40.767 40.800 0.069 0.000 0.939 293 D HN 0.443 nan 8.370 nan 0.000 0.481 294 G N 0.480 109.291 108.800 0.019 0.000 2.380 294 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.197 294 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.197 294 G C 0.860 175.736 174.900 -0.041 0.000 1.001 294 G CA 0.311 45.397 45.100 -0.024 0.000 0.668 294 G HN 0.759 nan 8.290 nan 0.000 0.483 295 A N 1.093 123.901 122.820 -0.021 0.000 3.146 295 A HA 0.506 4.824 4.320 -0.004 0.000 0.260 295 A C 1.059 178.586 177.584 -0.094 0.000 2.029 295 A CA 1.468 53.472 52.037 -0.054 0.000 1.552 295 A CB -0.747 18.274 19.000 0.035 0.000 0.824 295 A HN 1.102 nan 8.150 nan 0.000 0.602 296 S N 0.457 116.085 115.700 -0.120 0.000 2.443 296 S HA 0.403 4.870 4.470 -0.004 0.000 0.284 296 S C -0.248 174.257 174.600 -0.158 0.000 1.206 296 S CA -0.111 58.064 58.200 -0.042 0.000 1.074 296 S CB -0.327 62.857 63.200 -0.028 0.000 0.963 296 S HN 0.456 nan 8.310 nan 0.000 0.501 297 Y N 3.240 123.542 120.300 0.004 0.000 2.408 297 Y HA 0.386 4.934 4.550 -0.004 0.000 0.324 297 Y C 1.139 177.046 175.900 0.012 0.000 1.302 297 Y CA -0.847 57.257 58.100 0.006 0.000 1.384 297 Y CB 0.842 39.289 38.460 -0.021 0.000 1.367 297 Y HN 0.688 nan 8.280 nan 0.000 0.525 298 N N 0.146 118.978 118.700 0.220 0.000 2.926 298 N HA 0.179 4.916 4.740 -0.004 0.000 0.201 298 N C -1.917 173.674 175.510 0.135 0.000 1.419 298 N CA -0.192 52.941 53.050 0.138 0.000 0.838 298 N CB 0.431 38.988 38.487 0.117 0.000 1.534 298 N HN 0.430 nan 8.380 nan 0.000 0.569 299 V N 1.442 121.442 119.914 0.144 0.000 2.775 299 V HA 0.663 4.780 4.120 -0.004 0.000 0.299 299 V C 0.132 176.315 176.094 0.148 0.000 1.062 299 V CA 0.697 63.086 62.300 0.148 0.000 1.063 299 V CB 1.382 33.293 31.823 0.146 0.000 0.994 299 V HN 0.438 nan 8.190 nan 0.000 0.483 300 T N 4.418 119.070 114.554 0.165 0.000 2.886 300 T HA 0.603 4.950 4.350 -0.004 0.000 0.292 300 T C -1.279 173.574 174.700 0.255 0.000 1.012 300 T CA -0.540 61.668 62.100 0.180 0.000 0.982 300 T CB 1.393 70.335 68.868 0.122 0.000 1.018 300 T HN 1.302 nan 8.240 nan 0.000 0.451 301 Y N 3.263 123.644 120.300 0.135 0.000 2.361 301 Y HA 0.639 5.186 4.550 -0.004 0.000 0.328 301 Y C -0.607 175.400 175.900 0.178 0.000 1.044 301 Y CA -0.830 57.348 58.100 0.129 0.000 1.085 301 Y CB 1.638 40.155 38.460 0.094 0.000 1.194 301 Y HN 1.078 nan 8.280 nan 0.000 0.438 302 S N 3.511 119.072 115.700 -0.232 0.000 2.798 302 S HA 0.931 5.399 4.470 -0.004 0.000 0.312 302 S C -0.577 173.730 174.600 -0.488 0.000 1.122 302 S CA -0.352 57.628 58.200 -0.367 0.000 0.949 302 S CB 2.014 65.081 63.200 -0.222 0.000 1.235 302 S HN 1.202 nan 8.310 nan 0.000 0.552 303 T N 0.150 114.455 114.554 -0.414 0.000 3.987 303 T HA 0.269 4.617 4.350 -0.004 0.000 0.439 303 T C -1.889 172.742 174.700 -0.115 0.000 1.283 303 T CA -0.551 61.425 62.100 -0.207 0.000 1.095 303 T CB -0.561 68.191 68.868 -0.194 0.000 1.338 303 T HN 0.647 nan 8.240 nan 0.000 0.448 304 W N 3.602 124.962 121.300 0.098 0.000 2.049 304 W HA 0.627 5.284 4.660 -0.004 0.000 0.356 304 W C 0.886 177.546 176.519 0.235 0.000 1.323 304 W CA 0.367 57.803 57.345 0.152 0.000 1.336 304 W CB 0.426 30.049 29.460 0.271 0.000 1.176 304 W HN 0.911 nan 8.180 nan 0.000 0.623 305 Q N -0.714 119.359 119.800 0.455 0.000 2.791 305 Q HA 0.158 4.496 4.340 -0.004 0.000 0.280 305 Q C -1.311 174.697 176.000 0.013 0.000 0.928 305 Q CA -1.342 54.641 55.803 0.300 0.000 0.819 305 Q CB 0.939 29.792 28.738 0.192 0.000 1.552 305 Q HN 0.636 nan 8.270 nan 0.000 0.410 306 Q N 1.083 120.869 119.800 -0.022 0.000 2.471 306 Q HA 0.170 4.508 4.340 -0.004 0.000 0.223 306 Q C -0.362 175.620 176.000 -0.031 0.000 1.045 306 Q CA -0.520 55.216 55.803 -0.112 0.000 0.956 306 Q CB 0.510 29.220 28.738 -0.047 0.000 1.249 306 Q HN 0.652 nan 8.270 nan 0.000 0.549 307 N N 0.061 118.739 118.700 -0.037 0.000 2.411 307 N HA -0.107 4.631 4.740 -0.004 0.000 0.261 307 N C 0.940 176.444 175.510 -0.010 0.000 1.248 307 N CA -0.149 52.890 53.050 -0.018 0.000 0.885 307 N CB 0.834 39.310 38.487 -0.019 0.000 1.062 307 N HN 0.586 nan 8.380 nan 0.000 0.471 308 V N 5.170 125.079 119.914 -0.008 0.000 2.982 308 V HA -0.173 3.945 4.120 -0.004 0.000 0.265 308 V C 1.707 177.796 176.094 -0.009 0.000 1.122 308 V CA 1.376 63.674 62.300 -0.003 0.000 1.143 308 V CB -0.643 31.176 31.823 -0.006 0.000 0.726 308 V HN 0.753 nan 8.190 nan 0.000 0.507 309 L N 0.714 121.928 121.223 -0.015 0.000 2.056 309 L HA -0.048 4.290 4.340 -0.004 0.000 0.207 309 L C 2.093 178.952 176.870 -0.019 0.000 1.078 309 L CA 2.402 57.232 54.840 -0.018 0.000 0.749 309 L CB -0.714 41.334 42.059 -0.020 0.000 0.901 309 L HN 0.383 nan 8.230 nan 0.000 0.433 310 D N -1.114 119.275 120.400 -0.019 0.000 2.355 310 D HA -0.097 4.541 4.640 -0.004 0.000 0.218 310 D C 2.307 178.593 176.300 -0.024 0.000 1.004 310 D CA 0.984 54.968 54.000 -0.027 0.000 0.880 310 D CB -0.088 40.695 40.800 -0.028 0.000 0.911 310 D HN 0.335 nan 8.370 nan 0.000 0.528 311 V N 2.573 122.483 119.914 -0.007 0.000 2.439 311 V HA -0.162 3.955 4.120 -0.004 0.000 0.253 311 V C -0.718 175.371 176.094 -0.009 0.000 1.074 311 V CA 1.866 64.170 62.300 0.006 0.000 1.076 311 V CB -0.963 30.869 31.823 0.016 0.000 0.664 311 V HN 0.120 nan 8.190 nan 0.000 0.461 312 P HA -0.138 nan 4.420 nan 0.000 0.220 312 P C 1.988 179.255 177.300 -0.055 0.000 1.148 312 P CA 1.363 64.444 63.100 -0.031 0.000 0.803 312 P CB -0.088 31.593 31.700 -0.033 0.000 0.782 313 L N -0.536 120.641 121.223 -0.076 0.000 2.141 313 L HA -0.122 4.216 4.340 -0.004 0.000 0.209 313 L C 2.742 179.534 176.870 -0.129 0.000 1.094 313 L CA 1.305 56.066 54.840 -0.131 0.000 0.763 313 L CB -0.994 40.962 42.059 -0.172 0.000 0.908 313 L HN -0.036 nan 8.230 nan 0.000 0.437 314 A N 0.213 122.994 122.820 -0.066 0.000 1.883 314 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 314 A C 2.007 179.572 177.584 -0.032 0.000 1.186 314 A CA 1.513 53.535 52.037 -0.024 0.000 0.624 314 A CB -0.668 18.354 19.000 0.037 0.000 0.822 314 A HN 0.297 nan 8.150 nan 0.000 0.444 315 L N -0.110 121.096 121.223 -0.029 0.000 2.349 315 L HA -0.216 4.122 4.340 -0.004 0.000 0.220 315 L C 2.501 179.331 176.870 -0.066 0.000 1.130 315 L CA 1.769 56.590 54.840 -0.032 0.000 0.791 315 L CB -0.718 41.328 42.059 -0.022 0.000 0.918 315 L HN 0.501 nan 8.230 nan 0.000 0.444 316 Q N -1.388 118.350 119.800 -0.102 0.000 2.297 316 Q HA -0.003 4.335 4.340 -0.004 0.000 0.203 316 Q C 1.161 177.045 176.000 -0.194 0.000 0.931 316 Q CA 0.190 55.909 55.803 -0.141 0.000 0.885 316 Q CB -0.065 28.578 28.738 -0.158 0.000 0.991 316 Q HN 0.510 nan 8.270 nan 0.000 0.498 317 N N 1.474 120.065 118.700 -0.180 0.000 3.105 317 N HA -0.046 4.692 4.740 -0.004 0.000 0.309 317 N C 0.804 176.218 175.510 -0.160 0.000 1.291 317 N CA -0.143 52.797 53.050 -0.183 0.000 1.153 317 N CB 0.261 38.676 38.487 -0.119 0.000 1.447 317 N HN 0.093 nan 8.380 nan 0.000 0.555 318 T N 0.509 114.929 114.554 -0.223 0.000 2.759 318 T HA -0.111 4.237 4.350 -0.004 0.000 0.269 318 T C 0.037 174.722 174.700 -0.024 0.000 1.042 318 T CA 1.463 63.486 62.100 -0.129 0.000 1.140 318 T CB -0.062 68.744 68.868 -0.103 0.000 0.864 318 T HN 0.461 nan 8.240 nan 0.000 0.455 319 F N -1.309 118.612 119.950 -0.048 0.000 2.678 319 F HA 0.671 5.196 4.527 -0.004 0.000 0.308 319 F C -0.480 175.286 175.800 -0.057 0.000 1.118 319 F CA -1.694 56.269 58.000 -0.062 0.000 0.959 319 F CB 0.815 39.778 39.000 -0.062 0.000 1.305 319 F HN -0.403 nan 8.300 nan 0.000 0.443 320 S N 2.248 118.025 115.700 0.127 0.000 2.575 320 S HA 0.027 4.495 4.470 -0.004 0.000 0.295 320 S C 1.197 175.860 174.600 0.104 0.000 1.267 320 S CA -0.255 57.954 58.200 0.014 0.000 1.074 320 S CB 0.489 63.686 63.200 -0.004 0.000 0.829 320 S HN 0.704 nan 8.310 nan 0.000 0.497 321 K N 1.854 122.273 120.400 0.032 0.000 2.097 321 K HA -0.082 4.235 4.320 -0.004 0.000 0.205 321 K C 0.608 177.251 176.600 0.072 0.000 1.050 321 K CA 0.589 56.908 56.287 0.054 0.000 0.938 321 K CB -0.071 32.472 32.500 0.071 0.000 0.718 321 K HN 0.606 nan 8.250 nan 0.000 0.442 322 D N -0.415 120.008 120.400 0.038 0.000 2.474 322 D HA -0.079 4.559 4.640 -0.004 0.000 0.232 322 D C 1.197 177.538 176.300 0.068 0.000 1.177 322 D CA 0.427 54.453 54.000 0.042 0.000 0.876 322 D CB 0.990 41.812 40.800 0.037 0.000 1.208 322 D HN 0.223 nan 8.370 nan 0.000 0.464 323 G N 2.580 111.410 108.800 0.049 0.000 2.422 323 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.218 323 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.218 323 G C 1.128 176.047 174.900 0.032 0.000 1.146 323 G CA 0.299 45.419 45.100 0.033 0.000 0.769 323 G HN 0.345 nan 8.290 nan 0.000 0.547 324 M N -0.573 119.052 119.600 0.041 0.000 1.896 324 M HA 0.292 4.770 4.480 -0.004 0.000 0.195 324 M C 0.387 176.732 176.300 0.076 0.000 1.281 324 M CA -0.485 54.835 55.300 0.033 0.000 0.880 324 M CB 0.141 32.782 32.600 0.068 0.000 1.181 324 M HN 0.286 nan 8.290 nan 0.000 0.349 325 C N 2.260 121.610 119.300 0.083 0.000 3.001 325 C HA 0.498 4.956 4.460 -0.004 0.000 0.365 325 C C -1.038 173.931 174.990 -0.034 0.000 1.050 325 C CA -1.111 58.002 59.018 0.159 0.000 1.345 325 C CB -1.164 26.614 27.740 0.064 0.000 1.671 325 C HN 0.876 nan 8.230 nan 0.000 0.453 326 I N 3.957 124.429 120.570 -0.164 0.000 2.740 326 I HA 1.060 5.228 4.170 -0.004 0.000 0.303 326 I C -0.248 175.662 176.117 -0.345 0.000 1.044 326 I CA 0.001 61.090 61.300 -0.353 0.000 1.064 326 I CB 2.157 39.963 38.000 -0.323 0.000 1.249 326 I HN 1.153 nan 8.210 nan 0.000 0.433 327 A N 4.858 127.543 122.820 -0.224 0.000 2.587 327 A HA 0.869 5.187 4.320 -0.004 0.000 0.293 327 A C -3.019 174.552 177.584 -0.022 0.000 1.087 327 A CA -1.534 50.431 52.037 -0.119 0.000 0.692 327 A CB 1.405 20.365 19.000 -0.068 0.000 1.291 327 A HN 0.560 nan 8.150 nan 0.000 0.407 328 P HA 0.441 nan 4.420 nan 0.000 0.271 328 P C -1.076 176.334 177.300 0.182 0.000 1.220 328 P CA 0.386 63.540 63.100 0.091 0.000 0.768 328 P CB 0.421 32.172 31.700 0.085 0.000 0.848 329 F N 2.196 122.136 119.950 -0.017 0.000 2.691 329 F HA 0.470 4.994 4.527 -0.004 0.000 0.334 329 F C 0.136 175.917 175.800 -0.031 0.000 1.107 329 F CA -1.818 56.168 58.000 -0.024 0.000 0.991 329 F CB 1.450 40.450 39.000 0.000 0.000 1.400 329 F HN 0.180 nan 8.300 nan 0.000 0.503 330 R N 2.101 122.015 120.500 -0.978 0.000 2.679 330 R HA 0.089 4.427 4.340 -0.004 0.000 0.268 330 R C -1.069 175.026 176.300 -0.342 0.000 1.044 330 R CA 0.715 56.400 56.100 -0.692 0.000 1.105 330 R CB -0.038 29.732 30.300 -0.883 0.000 0.989 330 R HN 0.765 nan 8.270 nan 0.000 0.447 331 D N 1.985 122.262 120.400 -0.206 0.000 2.718 331 D HA -0.132 4.506 4.640 -0.004 0.000 0.242 331 D C -0.634 175.659 176.300 -0.012 0.000 1.123 331 D CA 1.326 55.271 54.000 -0.091 0.000 0.690 331 D CB -0.807 39.940 40.800 -0.088 0.000 1.059 331 D HN 0.686 nan 8.370 nan 0.000 0.429 332 K N -1.409 118.999 120.400 0.013 0.000 3.777 332 K HA -0.207 4.111 4.320 -0.004 0.000 0.276 332 K C 0.111 176.848 176.600 0.230 0.000 0.877 332 K CA 1.220 57.569 56.287 0.104 0.000 0.724 332 K CB -1.375 31.203 32.500 0.129 0.000 1.589 332 K HN 0.570 nan 8.250 nan 0.000 0.444 333 S N -1.093 114.735 115.700 0.213 0.000 2.661 333 S HA 0.785 5.253 4.470 -0.004 0.000 0.285 333 S C -0.908 173.914 174.600 0.370 0.000 1.138 333 S CA -1.365 57.043 58.200 0.347 0.000 0.855 333 S CB 1.808 65.172 63.200 0.273 0.000 1.136 333 S HN 0.040 nan 8.310 nan 0.000 0.484 334 L N 1.770 123.277 121.223 0.473 0.000 2.307 334 L HA 0.655 4.992 4.340 -0.004 0.000 0.284 334 L C -0.692 176.376 176.870 0.329 0.000 1.023 334 L CA -0.666 54.403 54.840 0.381 0.000 0.810 334 L CB 1.193 43.541 42.059 0.482 0.000 1.231 334 L HN 0.839 nan 8.230 nan 0.000 0.423 335 L N 3.494 124.734 121.223 0.028 0.000 2.333 335 L HA 0.849 5.187 4.340 -0.004 0.000 0.280 335 L C -0.333 176.200 176.870 -0.561 0.000 1.004 335 L CA -0.240 54.414 54.840 -0.309 0.000 0.820 335 L CB 1.517 43.167 42.059 -0.682 0.000 1.247 335 L HN 0.675 nan 8.230 nan 0.000 0.416 336 A N 3.734 125.970 122.820 -0.974 0.000 2.276 336 A HA 0.794 5.112 4.320 -0.004 0.000 0.316 336 A C -0.291 176.918 177.584 -0.625 0.000 1.229 336 A CA -0.020 51.399 52.037 -1.031 0.000 0.851 336 A CB 0.547 18.370 19.000 -1.963 0.000 1.165 336 A HN 0.892 nan 8.150 nan 0.000 0.513 337 S N 1.884 117.353 115.700 -0.385 0.000 2.634 337 S HA 0.664 5.132 4.470 -0.004 0.000 0.296 337 S C -0.592 173.922 174.600 -0.142 0.000 1.104 337 S CA -0.745 57.312 58.200 -0.238 0.000 0.920 337 S CB 1.428 64.515 63.200 -0.188 0.000 1.111 337 S HN 0.823 nan 8.310 nan 0.000 0.493 338 D N 0.284 120.639 120.400 -0.074 0.000 2.362 338 D HA 0.069 4.707 4.640 -0.004 0.000 0.242 338 D C 0.739 177.014 176.300 -0.042 0.000 1.132 338 D CA -0.596 53.386 54.000 -0.030 0.000 0.907 338 D CB 1.015 41.838 40.800 0.039 0.000 1.195 338 D HN 0.415 nan 8.370 nan 0.000 0.429 339 L N 1.358 122.539 121.223 -0.069 0.000 2.127 339 L HA -0.051 4.286 4.340 -0.004 0.000 0.203 339 L C 1.688 178.450 176.870 -0.181 0.000 1.080 339 L CA 1.172 55.950 54.840 -0.103 0.000 0.768 339 L CB -0.356 41.645 42.059 -0.097 0.000 0.924 339 L HN 0.387 nan 8.230 nan 0.000 0.444 340 D N 0.269 120.498 120.400 -0.285 0.000 2.137 340 D HA -0.202 4.436 4.640 -0.004 0.000 0.193 340 D C 0.662 176.659 176.300 -0.505 0.000 0.993 340 D CA 2.141 55.810 54.000 -0.553 0.000 0.846 340 D CB -0.185 39.997 40.800 -1.030 0.000 0.990 340 D HN 0.400 nan 8.370 nan 0.000 0.448 341 F N -0.337 119.578 119.950 -0.059 0.000 2.664 341 F HA 0.471 4.996 4.527 -0.004 0.000 0.322 341 F C -0.049 175.716 175.800 -0.058 0.000 1.324 341 F CA -1.133 56.835 58.000 -0.054 0.000 1.154 341 F CB 0.147 39.120 39.000 -0.044 0.000 1.236 341 F HN -0.395 nan 8.300 nan 0.000 0.532 342 R N 1.597 122.153 120.500 0.093 0.000 2.247 342 R HA -0.183 4.155 4.340 -0.004 0.000 0.214 342 R C -0.838 175.472 176.300 0.018 0.000 0.709 342 R CA 0.522 56.639 56.100 0.027 0.000 0.482 342 R CB -1.792 28.512 30.300 0.007 0.000 1.360 342 R HN 0.703 nan 8.270 nan 0.000 0.542 343 I N 0.189 120.772 120.570 0.022 0.000 2.498 343 I HA 0.335 4.503 4.170 -0.004 0.000 0.290 343 I C 0.481 176.555 176.117 -0.073 0.000 1.032 343 I CA -0.871 60.416 61.300 -0.021 0.000 1.073 343 I CB 2.014 40.011 38.000 -0.005 0.000 1.251 343 I HN 0.339 nan 8.210 nan 0.000 0.426 344 A N 6.674 129.426 122.820 -0.114 0.000 2.548 344 A HA 0.243 4.561 4.320 -0.004 0.000 0.247 344 A C 0.887 178.400 177.584 -0.119 0.000 1.067 344 A CA 0.210 52.145 52.037 -0.169 0.000 0.757 344 A CB 0.123 19.021 19.000 -0.171 0.000 0.996 344 A HN 0.773 nan 8.150 nan 0.000 0.504 345 R N 1.891 122.290 120.500 -0.168 0.000 2.144 345 R HA 0.154 4.491 4.340 -0.004 0.000 0.195 345 R C 0.346 176.670 176.300 0.039 0.000 1.077 345 R CA 0.839 56.893 56.100 -0.076 0.000 1.120 345 R CB -0.041 30.203 30.300 -0.092 0.000 1.060 345 R HN 0.968 nan 8.270 nan 0.000 0.520 346 W N 0.221 121.508 121.300 -0.021 0.000 2.950 346 W HA 0.711 5.370 4.660 -0.002 0.000 0.340 346 W C -1.172 175.341 176.519 -0.010 0.000 1.139 346 W CA -1.105 56.237 57.345 -0.005 0.000 1.188 346 W CB 1.049 30.517 29.460 0.013 0.000 1.426 346 W HN -0.383 nan 8.180 nan 0.000 0.531 347 V N 2.568 122.795 119.914 0.521 0.000 2.555 347 V HA 0.276 4.394 4.120 -0.004 0.000 0.302 347 V C 0.603 176.973 176.094 0.460 0.000 1.038 347 V CA -0.616 61.964 62.300 0.468 0.000 0.887 347 V CB 1.359 33.346 31.823 0.272 0.000 0.991 347 V HN 0.653 nan 8.190 nan 0.000 0.434 348 S N 5.874 121.858 115.700 0.473 0.000 2.624 348 S HA 0.595 5.063 4.470 -0.004 0.000 0.263 348 S C -2.172 172.433 174.600 0.008 0.000 1.287 348 S CA -0.870 57.429 58.200 0.164 0.000 0.990 348 S CB 1.053 64.427 63.200 0.290 0.000 0.950 348 S HN 0.586 nan 8.310 nan 0.000 0.561 349 P HA 0.317 nan 4.420 nan 0.000 0.297 349 P C -0.356 176.736 177.300 -0.347 0.000 1.303 349 P CA -0.522 62.428 63.100 -0.250 0.000 0.753 349 P CB -0.189 31.317 31.700 -0.323 0.000 1.281 350 T N 0.134 114.522 114.554 -0.276 0.000 2.897 350 T HA 0.403 4.751 4.350 -0.004 0.000 0.294 350 T C -0.193 174.303 174.700 -0.339 0.000 1.004 350 T CA 0.255 62.234 62.100 -0.201 0.000 1.106 350 T CB -0.382 68.442 68.868 -0.074 0.000 0.949 350 T HN 0.073 nan 8.240 nan 0.000 0.520 351 F N 3.437 123.352 119.950 -0.059 0.000 2.432 351 F HA 0.347 4.873 4.527 -0.002 0.000 0.329 351 F C -1.028 174.769 175.800 -0.005 0.000 1.076 351 F CA -2.370 55.578 58.000 -0.087 0.000 1.018 351 F CB 1.091 39.954 39.000 -0.228 0.000 1.201 351 F HN 0.389 nan 8.300 nan 0.000 0.489 352 P HA -0.028 nan 4.420 nan 0.000 0.224 352 P C 0.236 177.632 177.300 0.160 0.000 1.142 352 P CA 1.033 64.247 63.100 0.190 0.000 0.778 352 P CB 0.217 32.054 31.700 0.229 0.000 0.764 353 G N -0.634 108.267 108.800 0.167 0.000 2.623 353 G HA2 0.438 4.396 3.960 -0.004 0.000 0.290 353 G HA3 0.438 4.396 3.960 -0.004 0.000 0.290 353 G C -1.366 173.574 174.900 0.068 0.000 1.437 353 G CA -0.837 44.330 45.100 0.112 0.000 0.798 353 G HN 0.165 nan 8.290 nan 0.000 0.488 354 I N -0.056 120.541 120.570 0.046 0.000 2.710 354 I HA 0.415 4.583 4.170 -0.004 0.000 0.286 354 I C -0.332 175.721 176.117 -0.108 0.000 1.181 354 I CA -0.320 60.973 61.300 -0.012 0.000 1.430 354 I CB 0.368 38.377 38.000 0.015 0.000 1.367 354 I HN 0.323 nan 8.210 nan 0.000 0.577 355 I N 7.467 127.948 120.570 -0.148 0.000 2.352 355 I HA 0.074 4.242 4.170 -0.004 0.000 0.290 355 I C 0.628 176.688 176.117 -0.095 0.000 1.036 355 I CA 0.153 61.324 61.300 -0.214 0.000 1.336 355 I CB 1.631 39.387 38.000 -0.407 0.000 1.407 355 I HN 0.616 nan 8.210 nan 0.000 0.497 356 V N 5.963 125.857 119.914 -0.033 0.000 3.548 356 V HA 0.467 4.585 4.120 -0.004 0.000 0.279 356 V C 0.581 176.821 176.094 0.244 0.000 1.446 356 V CA 0.355 62.739 62.300 0.141 0.000 1.023 356 V CB 0.785 32.613 31.823 0.008 0.000 0.820 356 V HN 0.697 nan 8.190 nan 0.000 0.438 357 G N 0.815 109.663 108.800 0.079 0.000 2.513 357 G HA2 0.629 4.587 3.960 -0.004 0.000 0.317 357 G HA3 0.629 4.587 3.960 -0.004 0.000 0.317 357 G C -2.022 172.734 174.900 -0.241 0.000 1.277 357 G CA -0.464 44.618 45.100 -0.029 0.000 0.955 357 G HN 0.133 nan 8.290 nan 0.000 0.484 358 L N 1.860 122.813 121.223 -0.451 0.000 2.482 358 L HA 0.685 5.023 4.340 -0.004 0.000 0.269 358 L C -1.566 175.031 176.870 -0.456 0.000 0.967 358 L CA -0.934 53.681 54.840 -0.373 0.000 0.851 358 L CB 1.189 43.124 42.059 -0.208 0.000 1.242 358 L HN 0.444 nan 8.230 nan 0.000 0.404 359 F N 2.219 122.217 119.950 0.080 0.000 2.520 359 F HA 0.468 4.993 4.527 -0.004 0.000 0.322 359 F C 0.403 176.301 175.800 0.162 0.000 1.103 359 F CA -0.832 57.248 58.000 0.132 0.000 0.926 359 F CB 1.612 40.667 39.000 0.091 0.000 1.154 359 F HN 0.351 nan 8.300 nan 0.000 0.453 360 D N 1.616 122.272 120.400 0.427 0.000 2.341 360 D HA 0.285 4.922 4.640 -0.004 0.000 0.245 360 D C -0.787 175.707 176.300 0.323 0.000 1.106 360 D CA 0.155 54.352 54.000 0.329 0.000 0.905 360 D CB 1.951 42.970 40.800 0.366 0.000 1.202 360 D HN 0.320 nan 8.370 nan 0.000 0.426 361 V N 3.113 123.127 119.914 0.166 0.000 2.378 361 V HA 0.505 4.623 4.120 -0.004 0.000 0.288 361 V C -1.201 174.939 176.094 0.077 0.000 1.016 361 V CA -0.549 61.857 62.300 0.177 0.000 0.840 361 V CB 0.302 32.197 31.823 0.120 0.000 0.994 361 V HN 0.250 nan 8.190 nan 0.000 0.431 362 F N 4.385 124.359 119.950 0.040 0.000 2.408 362 F HA 0.627 5.152 4.527 -0.003 0.000 0.325 362 F C 0.647 176.461 175.800 0.025 0.000 1.082 362 F CA -0.719 57.297 58.000 0.027 0.000 1.032 362 F CB 1.509 40.518 39.000 0.014 0.000 1.259 362 F HN 0.477 nan 8.300 nan 0.000 0.503 363 N N 0.898 119.707 118.700 0.180 0.000 2.407 363 N HA 0.089 4.827 4.740 -0.004 0.000 0.277 363 N C -1.532 174.044 175.510 0.110 0.000 0.995 363 N CA -0.515 52.601 53.050 0.110 0.000 0.903 363 N CB 1.545 40.066 38.487 0.058 0.000 1.218 363 N HN 0.486 nan 8.380 nan 0.000 0.487 364 D N 3.060 123.512 120.400 0.086 0.000 2.352 364 D HA 0.125 4.763 4.640 -0.004 0.000 0.245 364 D C 1.212 177.540 176.300 0.047 0.000 1.224 364 D CA -0.208 53.829 54.000 0.061 0.000 0.879 364 D CB 0.815 41.642 40.800 0.045 0.000 1.057 364 D HN 0.456 nan 8.370 nan 0.000 0.491 365 L N 3.448 124.697 121.223 0.043 0.000 2.156 365 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 365 L C 2.186 179.071 176.870 0.025 0.000 1.095 365 L CA 0.595 55.454 54.840 0.033 0.000 0.770 365 L CB -0.119 41.958 42.059 0.031 0.000 0.914 365 L HN 0.239 nan 8.230 nan 0.000 0.439 366 R N 0.537 121.050 120.500 0.023 0.000 2.151 366 R HA -0.157 4.181 4.340 -0.004 0.000 0.220 366 R C 2.329 178.640 176.300 0.018 0.000 1.120 366 R CA 2.172 58.283 56.100 0.018 0.000 0.882 366 R CB -1.636 28.673 30.300 0.015 0.000 0.806 366 R HN 0.355 nan 8.270 nan 0.000 0.440 367 T N -1.553 113.012 114.554 0.019 0.000 2.977 367 T HA -0.123 4.225 4.350 -0.004 0.000 0.271 367 T C 0.557 175.270 174.700 0.022 0.000 1.105 367 T CA 1.021 63.132 62.100 0.018 0.000 1.116 367 T CB -0.551 68.326 68.868 0.016 0.000 0.878 367 T HN 0.498 nan 8.240 nan 0.000 0.509 368 N N 1.226 119.942 118.700 0.027 0.000 2.758 368 N HA -0.151 4.587 4.740 -0.004 0.000 0.248 368 N C -0.847 174.684 175.510 0.035 0.000 1.076 368 N CA 0.804 53.872 53.050 0.031 0.000 0.696 368 N CB -1.313 37.190 38.487 0.026 0.000 0.979 368 N HN 0.811 nan 8.380 nan 0.000 0.550 369 E N -0.480 119.744 120.200 0.040 0.000 2.232 369 E HA 0.414 4.762 4.350 -0.004 0.000 0.264 369 E C -0.456 176.178 176.600 0.057 0.000 0.973 369 E CA -0.998 55.428 56.400 0.043 0.000 0.849 369 E CB 0.627 30.349 29.700 0.037 0.000 1.198 369 E HN 0.188 nan 8.360 nan 0.000 0.407 370 N N 1.980 120.717 118.700 0.061 0.000 2.936 370 N HA 0.217 4.954 4.740 -0.004 0.000 0.243 370 N C -0.856 174.701 175.510 0.078 0.000 1.149 370 N CA -0.228 52.867 53.050 0.076 0.000 0.914 370 N CB 0.430 38.962 38.487 0.075 0.000 1.179 370 N HN 0.502 nan 8.380 nan 0.000 0.502 371 I N 1.170 121.795 120.570 0.092 0.000 2.441 371 I HA 0.291 4.459 4.170 -0.004 0.000 0.287 371 I C -0.482 175.703 176.117 0.113 0.000 1.049 371 I CA -0.787 60.558 61.300 0.075 0.000 1.381 371 I CB 0.474 38.502 38.000 0.047 0.000 1.409 371 I HN 0.150 nan 8.210 nan 0.000 0.523 372 L N 8.356 129.613 121.223 0.058 0.000 2.325 372 L HA 0.872 5.209 4.340 -0.004 0.000 0.278 372 L C -0.711 176.207 176.870 0.080 0.000 1.023 372 L CA -0.541 54.350 54.840 0.085 0.000 0.811 372 L CB 1.611 43.666 42.059 -0.007 0.000 1.249 372 L HN 0.570 nan 8.230 nan 0.000 0.431 373 V N 1.898 121.944 119.914 0.220 0.000 2.962 373 V HA 0.811 4.929 4.120 -0.004 0.000 0.313 373 V C -2.686 173.668 176.094 0.433 0.000 1.099 373 V CA -1.866 60.566 62.300 0.221 0.000 0.971 373 V CB 2.365 34.202 31.823 0.024 0.000 1.028 373 V HN 0.896 nan 8.190 nan 0.000 0.430 374 P HA 0.141 nan 4.420 nan 0.000 0.271 374 P C -0.783 176.672 177.300 0.258 0.000 1.218 374 P CA 0.142 63.463 63.100 0.369 0.000 0.780 374 P CB 0.304 32.151 31.700 0.244 0.000 0.901 375 H N 4.700 123.841 119.070 0.119 0.000 2.803 375 H HA 0.168 4.722 4.556 -0.003 0.000 0.330 375 H C -1.825 173.576 175.328 0.121 0.000 1.057 375 H CA -1.277 54.842 56.048 0.119 0.000 1.458 375 H CB 0.162 29.968 29.762 0.073 0.000 1.470 375 H HN 0.311 nan 8.280 nan 0.000 0.560 376 P HA 0.069 nan 4.420 nan 0.000 0.288 376 P C -0.795 176.718 177.300 0.355 0.000 1.291 376 P CA -0.137 63.060 63.100 0.162 0.000 0.766 376 P CB 0.533 32.253 31.700 0.033 0.000 1.242 377 F N -1.304 118.704 119.950 0.097 0.000 2.581 377 F HA 0.397 4.922 4.527 -0.003 0.000 0.311 377 F C -0.197 175.626 175.800 0.038 0.000 1.113 377 F CA -1.407 56.630 58.000 0.062 0.000 0.935 377 F CB 0.747 39.737 39.000 -0.018 0.000 1.232 377 F HN 0.273 nan 8.300 nan 0.000 0.445 378 N N 4.304 122.982 118.700 -0.038 0.000 2.239 378 N HA 0.104 4.842 4.740 -0.004 0.000 0.225 378 N C -2.694 172.632 175.510 -0.307 0.000 1.283 378 N CA -0.326 52.647 53.050 -0.128 0.000 0.868 378 N CB -0.100 38.387 38.487 0.000 0.000 1.098 378 N HN 0.634 nan 8.380 nan 0.000 0.436 389 K N 1.107 121.518 120.400 0.019 0.000 2.201 389 K HA 0.568 4.886 4.320 -0.004 0.000 0.278 389 K C -0.098 176.533 176.600 0.051 0.000 1.027 389 K CA -0.680 55.619 56.287 0.019 0.000 0.909 389 K CB 2.825 35.337 32.500 0.021 0.000 1.062 389 K HN 0.015 nan 8.250 nan 0.000 0.465 390 V N 3.257 123.192 119.914 0.036 0.000 2.769 390 V HA 0.412 4.530 4.120 -0.004 0.000 0.312 390 V C -1.502 174.629 176.094 0.061 0.000 1.058 390 V CA -0.824 61.481 62.300 0.009 0.000 0.952 390 V CB 1.281 33.000 31.823 -0.173 0.000 1.019 390 V HN 0.801 nan 8.190 nan 0.000 0.445 391 Y N 5.632 125.892 120.300 -0.066 0.000 2.330 391 Y HA 0.722 5.270 4.550 -0.004 0.000 0.336 391 Y C -0.795 175.040 175.900 -0.109 0.000 1.036 391 Y CA -0.752 57.316 58.100 -0.054 0.000 1.125 391 Y CB 1.288 39.716 38.460 -0.054 0.000 1.194 391 Y HN 0.737 nan 8.280 nan 0.000 0.469 392 L N 5.773 126.497 121.223 -0.830 0.000 2.330 392 L HA 0.607 4.945 4.340 -0.004 0.000 0.271 392 L C -0.869 175.449 176.870 -0.919 0.000 1.013 392 L CA -0.859 53.572 54.840 -0.681 0.000 0.816 392 L CB 1.891 43.700 42.059 -0.415 0.000 1.287 392 L HN 0.680 nan 8.230 nan 0.000 0.435 393 D N 0.159 120.114 120.400 -0.743 0.000 2.742 393 D HA 0.226 4.864 4.640 -0.004 0.000 0.262 393 D C -1.864 173.684 176.300 -1.253 0.000 1.240 393 D CA -0.409 53.071 54.000 -0.867 0.000 0.752 393 D CB 1.856 42.147 40.800 -0.848 0.000 1.290 393 D HN 0.551 nan 8.370 nan 0.000 0.420 394 Q N -0.468 118.684 119.800 -1.080 0.000 2.413 394 Q HA 0.708 5.046 4.340 -0.004 0.000 0.276 394 Q C -0.276 175.531 176.000 -0.322 0.000 1.099 394 Q CA -0.786 54.435 55.803 -0.970 0.000 0.814 394 Q CB 1.917 29.663 28.738 -1.654 0.000 1.379 394 Q HN 0.433 nan 8.270 nan 0.000 0.436 395 T N -0.907 113.612 114.554 -0.058 0.000 2.729 395 T HA 0.144 4.492 4.350 -0.004 0.000 0.298 395 T C 1.291 175.971 174.700 -0.034 0.000 1.013 395 T CA 0.012 62.164 62.100 0.087 0.000 0.957 395 T CB 0.749 69.683 68.868 0.111 0.000 1.130 395 T HN 0.807 nan 8.240 nan 0.000 0.526 396 S N 0.319 116.024 115.700 0.008 0.000 2.387 396 S HA -0.150 4.318 4.470 -0.004 0.000 0.226 396 S C 1.501 176.085 174.600 -0.027 0.000 1.026 396 S CA 0.844 59.036 58.200 -0.013 0.000 0.972 396 S CB -1.263 61.946 63.200 0.015 0.000 0.814 396 S HN 0.926 nan 8.310 nan 0.000 0.477 397 N N 1.971 120.665 118.700 -0.010 0.000 2.471 397 N HA 0.199 4.937 4.740 -0.004 0.000 0.205 397 N C 0.227 175.709 175.510 -0.048 0.000 1.251 397 N CA 0.314 53.355 53.050 -0.014 0.000 0.843 397 N CB -0.621 37.874 38.487 0.013 0.000 1.044 397 N HN 0.422 nan 8.380 nan 0.000 0.461 398 L N -1.981 119.177 121.223 -0.108 0.000 4.759 398 L HA -0.236 4.102 4.340 -0.004 0.000 0.419 398 L C -0.694 176.023 176.870 -0.255 0.000 1.093 398 L CA 0.093 54.809 54.840 -0.206 0.000 1.037 398 L CB -2.700 39.277 42.059 -0.138 0.000 2.095 398 L HN 0.226 nan 8.230 nan 0.000 0.739 399 S N -0.880 114.730 115.700 -0.150 0.000 2.523 399 S HA 0.331 4.799 4.470 -0.004 0.000 0.275 399 S C -0.231 174.257 174.600 -0.187 0.000 1.281 399 S CA -0.482 57.675 58.200 -0.073 0.000 1.050 399 S CB 0.499 63.737 63.200 0.063 0.000 0.937 399 S HN 0.226 nan 8.310 nan 0.000 0.492 400 W N 3.833 125.132 121.300 -0.003 0.000 2.266 400 W HA 0.474 5.133 4.660 -0.002 0.000 0.317 400 W C -0.042 176.476 176.519 -0.002 0.000 1.310 400 W CA -0.425 56.860 57.345 -0.100 0.000 1.207 400 W CB 0.306 29.689 29.460 -0.128 0.000 1.199 400 W HN 0.624 nan 8.180 nan 0.000 0.544 401 F N 1.578 121.595 119.950 0.113 0.000 2.603 401 F HA 0.926 5.450 4.527 -0.004 0.000 0.317 401 F C -0.624 175.171 175.800 -0.008 0.000 1.066 401 F CA -2.285 55.748 58.000 0.055 0.000 0.941 401 F CB 0.702 39.709 39.000 0.011 0.000 1.291 401 F HN 0.329 nan 8.300 nan 0.000 0.472 402 A N 2.561 125.524 122.820 0.239 0.000 2.337 402 A HA 0.882 5.200 4.320 -0.004 0.000 0.331 402 A C -1.430 176.228 177.584 0.124 0.000 1.137 402 A CA -0.945 51.085 52.037 -0.011 0.000 0.807 402 A CB 1.253 20.011 19.000 -0.404 0.000 1.250 402 A HN 0.867 nan 8.150 nan 0.000 0.468 403 L N 2.379 123.645 121.223 0.071 0.000 2.415 403 L HA 0.336 4.673 4.340 -0.004 0.000 0.268 403 L C 0.430 177.391 176.870 0.151 0.000 0.984 403 L CA -0.583 54.288 54.840 0.051 0.000 0.853 403 L CB 1.668 43.588 42.059 -0.232 0.000 1.215 403 L HN 0.846 nan 8.230 nan 0.000 0.419 404 S N 0.194 116.021 115.700 0.212 0.000 2.579 404 S HA 0.080 4.548 4.470 -0.004 0.000 0.275 404 S C 1.221 175.918 174.600 0.162 0.000 1.345 404 S CA -0.090 58.209 58.200 0.165 0.000 1.031 404 S CB 1.420 64.743 63.200 0.204 0.000 0.892 404 S HN 0.708 nan 8.310 nan 0.000 0.529 405 S N 1.048 116.813 115.700 0.109 0.000 2.522 405 S HA -0.086 4.382 4.470 -0.004 0.000 0.227 405 S C 1.474 176.091 174.600 0.029 0.000 0.986 405 S CA 0.292 58.540 58.200 0.081 0.000 0.929 405 S CB -0.488 62.757 63.200 0.075 0.000 0.769 405 S HN 0.683 nan 8.310 nan 0.000 0.529 406 Q N 2.779 122.596 119.800 0.028 0.000 2.002 406 Q HA -0.003 4.335 4.340 -0.004 0.000 0.204 406 Q C 1.761 177.592 176.000 -0.283 0.000 0.988 406 Q CA 1.912 57.715 55.803 -0.001 0.000 0.843 406 Q CB -0.588 28.176 28.738 0.044 0.000 0.908 406 Q HN 0.567 nan 8.270 nan 0.000 0.420 407 N N -1.139 117.278 118.700 -0.472 0.000 2.416 407 N HA 0.014 4.751 4.740 -0.004 0.000 0.177 407 N C -0.329 174.325 175.510 -1.427 0.000 1.036 407 N CA 0.544 52.854 53.050 -1.234 0.000 0.901 407 N CB 0.379 37.953 38.487 -1.522 0.000 0.976 407 N HN 0.199 nan 8.380 nan 0.000 0.444 408 F N 0.046 119.788 119.950 -0.347 0.000 2.541 408 F HA 0.330 4.855 4.527 -0.003 0.000 0.368 408 F C -1.704 174.020 175.800 -0.127 0.000 1.530 408 F CA -1.587 56.262 58.000 -0.252 0.000 1.102 408 F CB 1.401 40.275 39.000 -0.209 0.000 1.382 408 F HN -0.150 nan 8.300 nan 0.000 0.541 409 P HA -0.234 nan 4.420 nan 0.000 0.215 409 P C 1.985 179.330 177.300 0.074 0.000 1.157 409 P CA 1.596 64.731 63.100 0.058 0.000 0.874 409 P CB 0.376 32.124 31.700 0.080 0.000 0.790 410 S N -0.705 115.042 115.700 0.079 0.000 2.368 410 S HA -0.143 4.325 4.470 -0.004 0.000 0.225 410 S C 2.019 176.713 174.600 0.157 0.000 1.030 410 S CA 0.919 59.184 58.200 0.109 0.000 0.999 410 S CB -1.032 62.219 63.200 0.085 0.000 0.844 410 S HN 0.037 nan 8.310 nan 0.000 0.459 411 L N 1.164 122.453 121.223 0.109 0.000 2.007 411 L HA 0.004 4.342 4.340 -0.004 0.000 0.205 411 L C 2.298 179.107 176.870 -0.101 0.000 1.073 411 L CA 1.374 56.204 54.840 -0.016 0.000 0.744 411 L CB -0.475 41.531 42.059 -0.089 0.000 0.898 411 L HN 0.190 nan 8.230 nan 0.000 0.435 412 V N 0.494 120.381 119.914 -0.046 0.000 2.370 412 V HA -0.356 3.761 4.120 -0.004 0.000 0.252 412 V C 2.529 178.623 176.094 0.000 0.000 1.068 412 V CA 2.349 64.637 62.300 -0.021 0.000 1.061 412 V CB -0.930 30.927 31.823 0.057 0.000 0.656 412 V HN 0.679 nan 8.190 nan 0.000 0.455 413 E N 0.793 121.007 120.200 0.024 0.000 2.230 413 E HA -0.140 4.208 4.350 -0.004 0.000 0.192 413 E C 2.015 178.631 176.600 0.026 0.000 0.987 413 E CA 1.132 57.554 56.400 0.036 0.000 0.841 413 E CB -0.077 29.657 29.700 0.056 0.000 0.783 413 E HN 0.694 nan 8.360 nan 0.000 0.481 414 S N 0.085 115.794 115.700 0.015 0.000 2.671 414 S HA 0.370 4.838 4.470 -0.004 0.000 0.220 414 S C 0.388 174.919 174.600 -0.116 0.000 0.951 414 S CA -0.123 58.058 58.200 -0.033 0.000 0.932 414 S CB 0.278 63.447 63.200 -0.053 0.000 0.777 414 S HN 0.376 nan 8.310 nan 0.000 0.508 415 A N 2.629 125.396 122.820 -0.088 0.000 2.337 415 A HA 0.780 5.098 4.320 -0.004 0.000 0.329 415 A C -2.624 174.954 177.584 -0.010 0.000 1.146 415 A CA -1.991 49.996 52.037 -0.084 0.000 0.800 415 A CB 0.659 19.587 19.000 -0.120 0.000 1.220 415 A HN 0.402 nan 8.150 nan 0.000 0.472 416 P HA 0.339 nan 4.420 nan 0.000 0.279 416 P C -0.651 176.639 177.300 -0.017 0.000 1.239 416 P CA -0.140 62.951 63.100 -0.014 0.000 0.789 416 P CB 0.572 32.255 31.700 -0.027 0.000 0.933 417 I N 1.891 122.434 120.570 -0.046 0.000 2.581 417 I HA -0.048 4.120 4.170 -0.004 0.000 0.285 417 I C 1.467 177.494 176.117 -0.151 0.000 1.129 417 I CA 0.309 61.560 61.300 -0.080 0.000 1.397 417 I CB -0.092 37.865 38.000 -0.072 0.000 1.399 417 I HN 0.380 nan 8.210 nan 0.000 0.537 418 S N 5.867 121.439 115.700 -0.213 0.000 2.558 418 S HA 0.026 4.494 4.470 -0.004 0.000 0.291 418 S C 1.319 175.718 174.600 -0.335 0.000 1.306 418 S CA -0.426 57.589 58.200 -0.308 0.000 1.056 418 S CB 0.867 63.776 63.200 -0.486 0.000 0.836 418 S HN 0.660 nan 8.310 nan 0.000 0.504 419 R N 2.234 122.481 120.500 -0.421 0.000 2.097 419 R HA -0.143 4.195 4.340 -0.004 0.000 0.236 419 R C 2.041 178.139 176.300 -0.335 0.000 1.135 419 R CA 2.439 58.188 56.100 -0.585 0.000 0.934 419 R CB -1.405 28.137 30.300 -1.263 0.000 0.846 419 R HN 0.918 nan 8.270 nan 0.000 0.431 420 Y N 0.303 120.412 120.300 -0.318 0.000 2.132 420 Y HA -0.364 4.184 4.550 -0.004 0.000 0.280 420 Y C 2.004 177.869 175.900 -0.058 0.000 1.193 420 Y CA 2.178 60.252 58.100 -0.042 0.000 1.157 420 Y CB -0.591 37.909 38.460 0.066 0.000 0.966 420 Y HN 0.226 nan 8.280 nan 0.000 0.511 421 A N -1.393 121.381 122.820 -0.077 0.000 2.019 421 A HA -0.147 4.171 4.320 -0.004 0.000 0.219 421 A C 2.320 179.838 177.584 -0.110 0.000 1.164 421 A CA 1.973 53.946 52.037 -0.106 0.000 0.644 421 A CB -0.784 18.091 19.000 -0.208 0.000 0.805 421 A HN 0.512 nan 8.150 nan 0.000 0.449 422 S N -1.476 114.150 115.700 -0.124 0.000 2.412 422 S HA 0.149 4.617 4.470 -0.004 0.000 0.223 422 S C 0.974 175.553 174.600 -0.035 0.000 1.048 422 S CA 0.642 58.796 58.200 -0.076 0.000 0.954 422 S CB -0.004 63.145 63.200 -0.085 0.000 0.840 422 S HN 0.559 nan 8.310 nan 0.000 0.503 423 S N 1.267 116.970 115.700 0.005 0.000 2.538 423 S HA 0.269 4.737 4.470 -0.004 0.000 0.288 423 S C -0.275 174.365 174.600 0.067 0.000 1.108 423 S CA -0.779 57.462 58.200 0.069 0.000 0.971 423 S CB 1.278 64.588 63.200 0.183 0.000 1.041 423 S HN 0.301 nan 8.310 nan 0.000 0.483 424 D N 3.843 124.246 120.400 0.005 0.000 2.363 424 D HA -0.101 4.537 4.640 -0.004 0.000 0.220 424 D C 1.484 177.786 176.300 0.003 0.000 0.994 424 D CA 0.019 54.002 54.000 -0.029 0.000 0.890 424 D CB -0.224 40.547 40.800 -0.048 0.000 0.906 424 D HN 0.767 nan 8.370 nan 0.000 0.530 425 R N -0.235 120.271 120.500 0.009 0.000 2.357 425 R HA -0.034 4.304 4.340 -0.004 0.000 0.202 425 R C 0.623 176.795 176.300 -0.215 0.000 1.047 425 R CA 0.270 56.314 56.100 -0.093 0.000 1.034 425 R CB -0.676 29.556 30.300 -0.113 0.000 0.875 425 R HN 0.189 nan 8.270 nan 0.000 0.473 426 W N 0.726 121.991 121.300 -0.059 0.000 3.127 426 W HA 0.321 4.979 4.660 -0.004 0.000 0.344 426 W C 1.272 177.818 176.519 0.045 0.000 1.151 426 W CA -0.497 56.820 57.345 -0.047 0.000 1.765 426 W CB 0.665 30.097 29.460 -0.047 0.000 1.085 426 W HN -0.068 nan 8.180 nan 0.000 0.596 427 R N 0.155 120.772 120.500 0.195 0.000 2.432 427 R HA 0.167 4.505 4.340 -0.004 0.000 0.260 427 R C 0.470 176.937 176.300 0.279 0.000 0.935 427 R CA -0.114 56.158 56.100 0.286 0.000 1.080 427 R CB 0.411 30.636 30.300 -0.126 0.000 1.155 427 R HN -0.056 nan 8.270 nan 0.000 0.531 428 V N 0.206 120.219 119.914 0.166 0.000 2.953 428 V HA 0.043 4.161 4.120 -0.004 0.000 0.304 428 V C 1.549 177.720 176.094 0.128 0.000 1.073 428 V CA 0.358 62.706 62.300 0.080 0.000 1.064 428 V CB 1.884 33.701 31.823 -0.009 0.000 1.047 428 V HN 0.194 nan 8.190 nan 0.000 0.478 429 S N 2.853 118.565 115.700 0.019 0.000 2.356 429 S HA -0.167 4.301 4.470 -0.004 0.000 0.223 429 S C 2.142 176.725 174.600 -0.028 0.000 1.032 429 S CA 2.425 60.578 58.200 -0.077 0.000 1.005 429 S CB -0.639 62.532 63.200 -0.050 0.000 0.867 429 S HN 1.442 nan 8.310 nan 0.000 0.449 430 S N 1.680 117.373 115.700 -0.011 0.000 2.421 430 S HA -0.184 4.284 4.470 -0.004 0.000 0.239 430 S C 1.774 176.347 174.600 -0.045 0.000 1.054 430 S CA 1.681 59.871 58.200 -0.017 0.000 1.035 430 S CB -1.089 62.086 63.200 -0.042 0.000 0.840 430 S HN 0.638 nan 8.310 nan 0.000 0.475 431 I N -0.089 120.421 120.570 -0.100 0.000 2.361 431 I HA -0.125 4.043 4.170 -0.004 0.000 0.251 431 I C 1.571 177.455 176.117 -0.389 0.000 1.133 431 I CA 1.478 62.602 61.300 -0.293 0.000 1.413 431 I CB -0.313 37.418 38.000 -0.449 0.000 1.073 431 I HN 0.280 nan 8.210 nan 0.000 0.424 432 F N 0.051 119.876 119.950 -0.210 0.000 2.776 432 F HA 0.047 4.572 4.527 -0.003 0.000 0.300 432 F C 2.157 178.092 175.800 0.226 0.000 1.116 432 F CA 0.145 58.089 58.000 -0.094 0.000 1.375 432 F CB -0.250 38.416 39.000 -0.556 0.000 1.109 432 F HN -0.086 nan 8.300 nan 0.000 0.585 433 E N 0.139 120.489 120.200 0.250 0.000 2.208 433 E HA -0.129 4.218 4.350 -0.004 0.000 0.193 433 E C 0.409 177.129 176.600 0.199 0.000 0.988 433 E CA 0.596 57.152 56.400 0.259 0.000 0.828 433 E CB 0.044 29.841 29.700 0.161 0.000 0.763 433 E HN 0.078 nan 8.360 nan 0.000 0.478 434 D N -0.798 119.697 120.400 0.157 0.000 2.278 434 D HA 0.007 4.645 4.640 -0.004 0.000 0.245 434 D C 0.703 177.104 176.300 0.167 0.000 1.052 434 D CA -0.188 53.886 54.000 0.122 0.000 0.834 434 D CB 1.597 42.435 40.800 0.063 0.000 1.194 434 D HN -0.149 nan 8.370 nan 0.000 0.481 435 E N 2.169 122.444 120.200 0.125 0.000 2.023 435 E HA -0.175 4.172 4.350 -0.004 0.000 0.196 435 E C 1.282 177.960 176.600 0.131 0.000 1.003 435 E CA 2.210 58.671 56.400 0.101 0.000 0.809 435 E CB -0.329 29.401 29.700 0.050 0.000 0.755 435 E HN 0.524 nan 8.360 nan 0.000 0.449 436 T N 1.314 115.929 114.554 0.100 0.000 2.777 436 T HA -0.065 4.283 4.350 -0.004 0.000 0.266 436 T C 1.895 176.674 174.700 0.131 0.000 1.040 436 T CA 1.288 63.447 62.100 0.098 0.000 1.141 436 T CB -0.276 68.632 68.868 0.066 0.000 0.868 436 T HN 0.106 nan 8.240 nan 0.000 0.444 437 L N -0.149 121.145 121.223 0.117 0.000 2.012 437 L HA -0.089 4.249 4.340 -0.004 0.000 0.210 437 L C 2.347 179.291 176.870 0.124 0.000 1.073 437 L CA 1.520 56.431 54.840 0.119 0.000 0.748 437 L CB -0.650 41.412 42.059 0.005 0.000 0.891 437 L HN 0.194 nan 8.230 nan 0.000 0.431 438 F N 1.210 121.092 119.950 -0.113 0.000 2.069 438 F HA -0.289 4.236 4.527 -0.004 0.000 0.298 438 F C 2.691 178.409 175.800 -0.137 0.000 1.113 438 F CA 1.958 59.818 58.000 -0.233 0.000 1.214 438 F CB -0.387 38.552 39.000 -0.102 0.000 0.978 438 F HN -0.060 nan 8.300 nan 0.000 0.474 439 K N 0.120 120.762 120.400 0.402 0.000 2.020 439 K HA -0.252 4.066 4.320 -0.004 0.000 0.212 439 K C 2.007 178.742 176.600 0.225 0.000 1.050 439 K CA 1.949 58.487 56.287 0.419 0.000 0.929 439 K CB -0.439 32.218 32.500 0.263 0.000 0.714 439 K HN 0.284 nan 8.250 nan 0.000 0.443 440 N N 0.123 118.893 118.700 0.117 0.000 2.309 440 N HA -0.109 4.628 4.740 -0.004 0.000 0.182 440 N C 1.607 176.981 175.510 -0.228 0.000 1.018 440 N CA 0.964 54.005 53.050 -0.014 0.000 0.876 440 N CB 0.005 38.539 38.487 0.078 0.000 0.972 440 N HN 0.321 nan 8.380 nan 0.000 0.434 441 A N 1.683 124.427 122.820 -0.127 0.000 1.855 441 A HA -0.077 4.241 4.320 -0.004 0.000 0.215 441 A C 2.105 179.532 177.584 -0.262 0.000 1.191 441 A CA 1.053 52.953 52.037 -0.229 0.000 0.613 441 A CB -0.494 18.459 19.000 -0.078 0.000 0.829 441 A HN 0.402 nan 8.150 nan 0.000 0.442 442 I N -3.758 116.631 120.570 -0.302 0.000 3.603 442 I HA 0.282 4.450 4.170 -0.004 0.000 0.297 442 I C 1.064 177.072 176.117 -0.182 0.000 1.269 442 I CA -0.118 60.969 61.300 -0.355 0.000 1.361 442 I CB -0.051 37.347 38.000 -1.003 0.000 1.063 442 I HN 0.281 nan 8.210 nan 0.000 0.448 443 M N 2.889 122.421 119.600 -0.113 0.000 2.249 443 M HA 0.397 4.875 4.480 -0.004 0.000 0.340 443 M C 0.551 176.764 176.300 -0.144 0.000 1.166 443 M CA 1.524 56.794 55.300 -0.049 0.000 1.115 443 M CB 0.094 32.711 32.600 0.027 0.000 1.606 443 M HN 0.571 nan 8.290 nan 0.000 0.448 444 G N 2.292 110.950 108.800 -0.237 0.000 2.466 444 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.316 444 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.316 444 G C -1.127 173.742 174.900 -0.053 0.000 1.270 444 G CA -0.427 44.607 45.100 -0.110 0.000 0.982 444 G HN 1.195 nan 8.290 nan 0.000 0.506 445 V N 0.831 120.788 119.914 0.071 0.000 2.546 445 V HA 0.771 4.889 4.120 -0.004 0.000 0.284 445 V C 0.475 176.576 176.094 0.011 0.000 1.050 445 V CA -0.118 62.249 62.300 0.112 0.000 0.981 445 V CB 0.649 32.556 31.823 0.140 0.000 0.990 445 V HN 1.013 nan 8.190 nan 0.000 0.474 446 H N 3.657 122.705 119.070 -0.037 0.000 2.748 446 H HA 0.609 5.163 4.556 -0.004 0.000 0.315 446 H C -0.468 174.835 175.328 -0.042 0.000 1.429 446 H CA -0.584 55.459 56.048 -0.008 0.000 1.444 446 H CB 0.946 30.720 29.762 0.020 0.000 1.827 446 H HN 0.726 nan 8.280 nan 0.000 0.754 447 Q N 1.840 121.674 119.800 0.056 0.000 2.891 447 Q HA 0.300 4.638 4.340 -0.004 0.000 0.242 447 Q C -0.956 174.829 176.000 -0.359 0.000 0.959 447 Q CA -0.448 55.261 55.803 -0.158 0.000 0.707 447 Q CB 0.330 28.912 28.738 -0.260 0.000 1.283 447 Q HN 0.642 nan 8.270 nan 0.000 0.480 448 I N -0.212 120.267 120.570 -0.151 0.000 2.872 448 I HA 0.151 4.319 4.170 -0.004 0.000 0.291 448 I C -1.031 174.953 176.117 -0.221 0.000 1.216 448 I CA 0.202 61.449 61.300 -0.088 0.000 1.424 448 I CB 0.379 38.431 38.000 0.086 0.000 1.351 448 I HN 0.442 nan 8.210 nan 0.000 0.592 449 Y N 0.000 120.357 120.300 0.095 0.000 2.660 449 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 449 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 449 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 449 Y HN 0.000 nan 8.280 nan 0.000 0.758