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 3flu_1_A DATA FIRST_RESID -2 DATA SEQUENCE PFTMLQGSLV ALITPMNQDG SIHYEQLRDL IDWHIENGTD GIVAVGTTGE DATA SEQUENCE SATLSVEEHT AVIEAVVKHV AKRVPVIAGT GANNTVEAIA LSQAAEKAGA DATA SEQUENCE DYTLSVVPYY NKPSQEGIYQ HFKTIAEATS IPMIIYNVPG RTVVSMTNDT DATA SEQUENCE ILRLAEIPNI VGVKEASGNI GSNIELINRA PEGFVVLSGD DHTALPFMLC DATA SEQUENCE GGHGVITVAA NAAPKLFADM CRAALQGDIA LARELNDRLI PIYDTMFCEP DATA SEQUENCE SPAAPKWAVS ALGRCEPHVR LPLVPLTENG QAKVRAALKA SGQL 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.319 177.300 0.032 0.000 1.155 -2 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 -2 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 -1 F N -1.564 118.371 119.950 -0.024 0.000 2.654 -1 F HA 0.865 5.391 4.527 -0.002 0.000 0.334 -1 F C -0.436 175.377 175.800 0.023 0.000 1.078 -1 F CA -0.851 57.132 58.000 -0.028 0.000 0.986 -1 F CB 1.206 40.169 39.000 -0.061 0.000 1.362 -1 F HN 0.162 nan 8.300 nan 0.000 0.498 0 T N 2.072 116.784 114.554 0.262 0.000 2.829 0 T HA 0.380 4.729 4.350 -0.001 0.000 0.282 0 T C -0.115 174.797 174.700 0.354 0.000 0.990 0 T CA -0.550 61.659 62.100 0.182 0.000 1.028 0 T CB 1.208 70.158 68.868 0.136 0.000 0.951 0 T HN 0.611 nan 8.240 nan 0.000 0.460 1 M N 3.021 122.751 119.600 0.216 0.000 2.248 1 M HA 0.190 4.669 4.480 -0.001 0.000 0.345 1 M C -0.121 176.237 176.300 0.097 0.000 1.243 1 M CA -0.107 55.311 55.300 0.197 0.000 1.090 1 M CB 0.221 32.869 32.600 0.080 0.000 1.683 1 M HN 0.442 nan 8.290 nan 0.000 0.450 2 L N 4.150 125.362 121.223 -0.018 0.000 2.439 2 L HA 0.096 4.435 4.340 -0.001 0.000 0.269 2 L C -0.090 176.754 176.870 -0.042 0.000 1.179 2 L CA 0.006 54.778 54.840 -0.114 0.000 0.828 2 L CB 0.520 42.376 42.059 -0.339 0.000 1.106 2 L HN 0.679 nan 8.230 nan 0.000 0.467 3 Q N 1.815 121.608 119.800 -0.012 0.000 2.522 3 Q HA 0.761 5.100 4.340 -0.001 0.000 0.285 3 Q C -0.300 175.716 176.000 0.026 0.000 0.982 3 Q CA -0.167 55.660 55.803 0.039 0.000 0.805 3 Q CB 1.658 30.431 28.738 0.059 0.000 1.457 3 Q HN 0.782 nan 8.270 nan 0.000 0.394 4 G N 0.776 109.602 108.800 0.043 0.000 2.525 4 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.248 4 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.248 4 G C -0.543 174.394 174.900 0.063 0.000 1.238 4 G CA -0.284 44.839 45.100 0.039 0.000 0.926 4 G HN 1.411 nan 8.290 nan 0.000 0.574 5 S N 0.228 115.981 115.700 0.089 0.000 2.411 5 S HA 0.621 5.090 4.470 -0.001 0.000 0.294 5 S C 0.126 174.755 174.600 0.049 0.000 1.115 5 S CA -0.521 57.781 58.200 0.169 0.000 1.071 5 S CB -0.358 63.016 63.200 0.289 0.000 0.967 5 S HN 0.756 nan 8.310 nan 0.000 0.488 6 L N 5.974 127.191 121.223 -0.011 0.000 2.324 6 L HA 0.495 4.834 4.340 -0.001 0.000 0.274 6 L C 0.012 176.795 176.870 -0.145 0.000 1.012 6 L CA -0.853 53.933 54.840 -0.088 0.000 0.859 6 L CB 1.475 43.462 42.059 -0.119 0.000 1.224 6 L HN 0.395 nan 8.230 nan 0.000 0.429 7 V N 3.575 123.378 119.914 -0.186 0.000 2.508 7 V HA 0.381 4.500 4.120 -0.001 0.000 0.281 7 V C 0.923 176.881 176.094 -0.226 0.000 1.041 7 V CA -0.229 61.917 62.300 -0.257 0.000 1.016 7 V CB 1.422 32.976 31.823 -0.448 0.000 0.984 7 V HN 0.826 nan 8.190 nan 0.000 0.478 8 A N 7.833 130.535 122.820 -0.198 0.000 2.906 8 A HA 0.400 4.719 4.320 -0.001 0.000 0.289 8 A C -0.207 177.298 177.584 -0.133 0.000 1.675 8 A CA -0.285 51.662 52.037 -0.150 0.000 1.372 8 A CB -0.584 18.343 19.000 -0.122 0.000 1.091 8 A HN 0.942 nan 8.150 nan 0.000 0.579 9 L N 3.831 124.970 121.223 -0.140 0.000 2.416 9 L HA 0.340 4.679 4.340 -0.001 0.000 0.272 9 L C 0.559 177.385 176.870 -0.074 0.000 1.161 9 L CA -0.185 54.580 54.840 -0.126 0.000 0.845 9 L CB 0.315 42.294 42.059 -0.133 0.000 1.119 9 L HN 0.648 nan 8.230 nan 0.000 0.464 10 I N 0.783 121.326 120.570 -0.046 0.000 2.892 10 I HA 0.178 4.347 4.170 -0.001 0.000 0.287 10 I C -0.045 176.042 176.117 -0.051 0.000 1.205 10 I CA -0.144 61.131 61.300 -0.042 0.000 1.409 10 I CB 0.224 38.208 38.000 -0.027 0.000 1.367 10 I HN 0.547 nan 8.210 nan 0.000 0.597 11 T N 5.896 120.412 114.554 -0.063 0.000 2.832 11 T HA 0.363 4.712 4.350 -0.001 0.000 0.313 11 T C -2.361 172.292 174.700 -0.079 0.000 1.035 11 T CA -1.043 61.005 62.100 -0.086 0.000 0.950 11 T CB 0.505 69.311 68.868 -0.104 0.000 0.984 11 T HN 0.504 nan 8.240 nan 0.000 0.486 12 P HA 0.244 nan 4.420 nan 0.000 0.265 12 P C -0.518 176.764 177.300 -0.029 0.000 1.193 12 P CA 0.020 63.081 63.100 -0.065 0.000 0.765 12 P CB 0.447 32.084 31.700 -0.106 0.000 0.823 13 M N 2.160 121.783 119.600 0.039 0.000 2.644 13 M HA 0.336 4.815 4.480 -0.001 0.000 0.304 13 M C 0.306 176.712 176.300 0.178 0.000 1.215 13 M CA -0.853 54.492 55.300 0.075 0.000 0.871 13 M CB 1.784 34.420 32.600 0.060 0.000 1.740 13 M HN 0.177 nan 8.290 nan 0.000 0.464 14 N N 1.070 119.822 118.700 0.087 0.000 2.381 14 N HA 0.049 4.789 4.740 -0.001 0.000 0.254 14 N C 0.538 175.920 175.510 -0.213 0.000 1.264 14 N CA -0.080 52.982 53.050 0.019 0.000 0.942 14 N CB 0.614 39.056 38.487 -0.075 0.000 1.190 14 N HN 0.637 nan 8.380 nan 0.000 0.495 15 Q N 0.285 119.777 119.800 -0.513 0.000 2.297 15 Q HA -0.158 4.181 4.340 -0.001 0.000 0.208 15 Q C 0.511 176.266 176.000 -0.408 0.000 0.981 15 Q CA 1.682 56.918 55.803 -0.944 0.000 0.876 15 Q CB -0.280 28.110 28.738 -0.580 0.000 0.921 15 Q HN 0.611 nan 8.270 nan 0.000 0.446 16 D N -0.989 119.278 120.400 -0.223 0.000 2.339 16 D HA 0.147 4.786 4.640 -0.001 0.000 0.217 16 D C 1.177 177.428 176.300 -0.081 0.000 1.050 16 D CA 0.500 54.426 54.000 -0.122 0.000 0.856 16 D CB -0.056 40.693 40.800 -0.085 0.000 0.922 16 D HN 0.412 nan 8.370 nan 0.000 0.518 17 G N 0.475 109.226 108.800 -0.081 0.000 2.195 17 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.246 17 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.246 17 G C 0.429 175.313 174.900 -0.026 0.000 0.984 17 G CA 0.404 45.486 45.100 -0.030 0.000 0.633 17 G HN 0.828 nan 8.290 nan 0.000 0.525 18 S N 0.137 115.815 115.700 -0.036 0.000 2.579 18 S HA 0.621 5.090 4.470 -0.001 0.000 0.275 18 S C 0.567 175.141 174.600 -0.044 0.000 1.345 18 S CA -0.447 57.736 58.200 -0.028 0.000 1.031 18 S CB 1.329 64.515 63.200 -0.023 0.000 0.892 18 S HN 0.604 nan 8.310 nan 0.000 0.529 19 I N 2.031 122.554 120.570 -0.078 0.000 2.588 19 I HA 0.101 4.270 4.170 -0.001 0.000 0.283 19 I C 0.839 176.844 176.117 -0.186 0.000 1.119 19 I CA 0.165 61.335 61.300 -0.216 0.000 1.419 19 I CB 0.286 38.002 38.000 -0.474 0.000 1.394 19 I HN 0.762 nan 8.210 nan 0.000 0.562 20 H N 5.897 124.816 119.070 -0.251 0.000 2.690 20 H HA 0.205 4.761 4.556 -0.001 0.000 0.280 20 H C -0.023 175.211 175.328 -0.156 0.000 1.138 20 H CA -0.453 55.517 56.048 -0.130 0.000 1.241 20 H CB 0.470 30.192 29.762 -0.066 0.000 1.394 20 H HN 0.623 nan 8.280 nan 0.000 0.489 21 Y N 2.237 122.656 120.300 0.199 0.000 2.314 21 Y HA -0.180 4.369 4.550 -0.001 0.000 0.293 21 Y C 2.429 178.350 175.900 0.035 0.000 1.129 21 Y CA 1.218 59.365 58.100 0.077 0.000 1.201 21 Y CB 0.298 38.780 38.460 0.037 0.000 0.999 21 Y HN 0.675 nan 8.280 nan 0.000 0.541 22 E N 0.315 120.667 120.200 0.253 0.000 2.072 22 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 22 E C 1.865 178.403 176.600 -0.103 0.000 0.985 22 E CA 1.196 57.638 56.400 0.069 0.000 0.801 22 E CB -0.013 29.760 29.700 0.122 0.000 0.750 22 E HN 0.558 nan 8.360 nan 0.000 0.452 23 Q N 0.206 119.837 119.800 -0.282 0.000 2.084 23 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 23 Q C 2.352 178.254 176.000 -0.163 0.000 0.978 23 Q CA 1.249 56.861 55.803 -0.318 0.000 0.844 23 Q CB -0.150 28.291 28.738 -0.496 0.000 0.898 23 Q HN 0.269 nan 8.270 nan 0.000 0.426 24 L N 1.144 122.297 121.223 -0.117 0.000 2.012 24 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 24 L C 2.144 178.985 176.870 -0.048 0.000 1.073 24 L CA 1.836 56.638 54.840 -0.062 0.000 0.748 24 L CB -0.295 41.726 42.059 -0.063 0.000 0.891 24 L HN 0.046 nan 8.230 nan 0.000 0.431 25 R N -0.474 119.949 120.500 -0.128 0.000 2.091 25 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 25 R C 1.951 178.150 176.300 -0.169 0.000 1.136 25 R CA 1.560 57.437 56.100 -0.370 0.000 0.959 25 R CB -0.695 29.186 30.300 -0.699 0.000 0.856 25 R HN 0.458 nan 8.270 nan 0.000 0.437 26 D N 0.876 121.222 120.400 -0.091 0.000 2.117 26 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 26 D C 2.033 178.384 176.300 0.085 0.000 0.987 26 D CA 0.949 54.946 54.000 -0.005 0.000 0.829 26 D CB -0.219 40.535 40.800 -0.076 0.000 0.961 26 D HN 0.153 nan 8.370 nan 0.000 0.460 27 L N 0.460 121.730 121.223 0.079 0.000 2.042 27 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 27 L C 2.513 179.617 176.870 0.390 0.000 1.076 27 L CA 0.802 55.791 54.840 0.248 0.000 0.749 27 L CB -0.336 41.845 42.059 0.203 0.000 0.893 27 L HN 0.046 nan 8.230 nan 0.000 0.432 28 I N -0.256 120.475 120.570 0.268 0.000 2.127 28 I HA -0.345 3.824 4.170 -0.001 0.000 0.241 28 I C 2.177 178.462 176.117 0.281 0.000 1.075 28 I CA 1.442 62.906 61.300 0.275 0.000 1.334 28 I CB -0.435 37.725 38.000 0.268 0.000 1.040 28 I HN 0.291 nan 8.210 nan 0.000 0.405 29 D N -0.219 120.351 120.400 0.285 0.000 2.117 29 D HA -0.230 4.409 4.640 -0.001 0.000 0.197 29 D C 1.689 178.121 176.300 0.220 0.000 0.987 29 D CA 1.068 55.205 54.000 0.228 0.000 0.829 29 D CB -0.362 40.577 40.800 0.232 0.000 0.961 29 D HN 0.448 nan 8.370 nan 0.000 0.460 30 W N 1.904 123.217 121.300 0.022 0.000 2.335 30 W HA -0.208 4.451 4.660 -0.001 0.000 0.311 30 W C 2.364 178.819 176.519 -0.107 0.000 1.213 30 W CA 1.567 58.874 57.345 -0.063 0.000 1.274 30 W CB -0.594 28.793 29.460 -0.122 0.000 1.148 30 W HN 0.110 nan 8.180 nan 0.000 0.498 31 H N -0.257 118.810 119.070 -0.005 0.000 2.321 31 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 31 H C 2.319 177.566 175.328 -0.136 0.000 1.087 31 H CA 2.409 58.336 56.048 -0.201 0.000 1.319 31 H CB -0.663 29.053 29.762 -0.076 0.000 1.379 31 H HN 0.222 nan 8.280 nan 0.000 0.501 32 I N 1.075 121.692 120.570 0.079 0.000 2.252 32 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 32 I C 2.671 178.787 176.117 -0.002 0.000 1.102 32 I CA 1.355 62.680 61.300 0.042 0.000 1.385 32 I CB -0.294 37.741 38.000 0.058 0.000 1.064 32 I HN 0.368 nan 8.210 nan 0.000 0.414 33 E N 0.817 121.013 120.200 -0.005 0.000 2.204 33 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 33 E C 1.152 177.712 176.600 -0.067 0.000 0.989 33 E CA 1.085 57.475 56.400 -0.015 0.000 0.824 33 E CB -0.287 29.429 29.700 0.026 0.000 0.756 33 E HN 0.503 nan 8.360 nan 0.000 0.477 34 N N 0.306 118.912 118.700 -0.156 0.000 2.270 34 N HA 0.061 4.801 4.740 -0.001 0.000 0.198 34 N C 0.638 176.071 175.510 -0.129 0.000 1.117 34 N CA 0.800 53.731 53.050 -0.198 0.000 0.845 34 N CB 1.269 39.502 38.487 -0.424 0.000 0.980 34 N HN 0.458 nan 8.380 nan 0.000 0.486 35 G N 0.602 109.358 108.800 -0.073 0.000 2.157 35 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.239 35 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.239 35 G C 0.198 175.092 174.900 -0.010 0.000 0.982 35 G CA 0.066 45.146 45.100 -0.034 0.000 0.650 35 G HN 0.270 nan 8.290 nan 0.000 0.527 36 T N 1.414 115.966 114.554 -0.002 0.000 2.908 36 T HA 0.265 4.614 4.350 -0.001 0.000 0.301 36 T C 1.064 175.777 174.700 0.022 0.000 1.019 36 T CA 0.706 62.831 62.100 0.040 0.000 1.152 36 T CB 0.805 69.741 68.868 0.113 0.000 0.966 36 T HN 0.252 nan 8.240 nan 0.000 0.540 37 D N 1.677 122.088 120.400 0.018 0.000 2.333 37 D HA 0.177 4.816 4.640 -0.001 0.000 0.208 37 D C 1.066 177.366 176.300 -0.001 0.000 0.984 37 D CA 0.374 54.380 54.000 0.011 0.000 0.873 37 D CB 0.591 41.400 40.800 0.014 0.000 0.935 37 D HN 0.713 nan 8.370 nan 0.000 0.521 38 G N 0.245 109.033 108.800 -0.020 0.000 2.576 38 G HA2 0.526 4.485 3.960 -0.001 0.000 0.290 38 G HA3 0.526 4.485 3.960 -0.001 0.000 0.290 38 G C -1.802 173.058 174.900 -0.067 0.000 1.442 38 G CA -0.719 44.362 45.100 -0.032 0.000 0.792 38 G HN -0.004 nan 8.290 nan 0.000 0.491 39 I N 0.719 121.254 120.570 -0.059 0.000 2.439 39 I HA 0.334 4.504 4.170 -0.001 0.000 0.285 39 I C -0.294 175.779 176.117 -0.074 0.000 1.021 39 I CA -0.980 60.265 61.300 -0.090 0.000 1.091 39 I CB 2.311 40.275 38.000 -0.061 0.000 1.242 39 I HN 0.194 nan 8.210 nan 0.000 0.439 40 V N 5.977 125.828 119.914 -0.106 0.000 2.408 40 V HA 0.515 4.634 4.120 -0.001 0.000 0.267 40 V C 0.615 176.667 176.094 -0.071 0.000 1.047 40 V CA -0.353 61.895 62.300 -0.088 0.000 0.937 40 V CB 0.955 32.705 31.823 -0.121 0.000 0.999 40 V HN 0.792 nan 8.190 nan 0.000 0.472 41 A N 4.115 126.913 122.820 -0.037 0.000 2.301 41 A HA 0.671 4.990 4.320 -0.001 0.000 0.312 41 A C 0.554 178.115 177.584 -0.039 0.000 1.182 41 A CA -0.438 51.580 52.037 -0.033 0.000 0.826 41 A CB 1.064 20.062 19.000 -0.003 0.000 1.134 41 A HN 1.556 nan 8.150 nan 0.000 0.501 42 V N 1.430 121.299 119.914 -0.075 0.000 5.117 42 V HA -0.253 3.866 4.120 -0.001 0.000 0.285 42 V C 1.192 177.249 176.094 -0.061 0.000 0.490 42 V CA 1.041 63.261 62.300 -0.133 0.000 0.728 42 V CB -2.405 29.271 31.823 -0.245 0.000 0.597 42 V HN 1.529 nan 8.190 nan 0.000 1.265 43 G N 0.036 108.819 108.800 -0.028 0.000 2.494 43 G HA2 0.394 4.353 3.960 -0.001 0.000 0.270 43 G HA3 0.394 4.353 3.960 -0.001 0.000 0.270 43 G C 1.006 175.928 174.900 0.036 0.000 1.423 43 G CA 0.474 45.588 45.100 0.024 0.000 1.055 43 G HN 0.409 nan 8.290 nan 0.000 0.536 44 T N 0.149 114.758 114.554 0.092 0.000 2.684 44 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 44 T C 2.547 177.273 174.700 0.043 0.000 1.036 44 T CA 2.106 64.258 62.100 0.086 0.000 1.148 44 T CB -0.548 68.413 68.868 0.155 0.000 0.863 44 T HN 0.428 nan 8.240 nan 0.000 0.436 45 T N 0.947 115.520 114.554 0.032 0.000 2.962 45 T HA 0.050 4.399 4.350 -0.001 0.000 0.270 45 T C 1.973 176.655 174.700 -0.031 0.000 1.088 45 T CA 1.026 63.124 62.100 -0.004 0.000 1.127 45 T CB -0.400 68.451 68.868 -0.028 0.000 0.883 45 T HN 0.521 nan 8.240 nan 0.000 0.493 46 G N 0.515 109.291 108.800 -0.039 0.000 3.181 46 G HA2 0.184 4.144 3.960 -0.001 0.000 0.219 46 G HA3 0.184 4.144 3.960 -0.001 0.000 0.219 46 G C 0.123 174.979 174.900 -0.073 0.000 1.182 46 G CA -0.295 44.767 45.100 -0.063 0.000 0.791 46 G HN 0.542 nan 8.290 nan 0.000 0.537 47 E N -0.211 119.962 120.200 -0.045 0.000 2.416 47 E HA -0.272 4.077 4.350 -0.001 0.000 0.249 47 E C 1.871 178.440 176.600 -0.052 0.000 1.124 47 E CA 0.246 56.624 56.400 -0.037 0.000 0.732 47 E CB -1.480 28.201 29.700 -0.033 0.000 1.286 47 E HN 0.628 nan 8.360 nan 0.000 0.394 48 S N -0.823 114.844 115.700 -0.055 0.000 2.392 48 S HA -0.284 4.185 4.470 -0.001 0.000 0.232 48 S C 2.117 176.805 174.600 0.146 0.000 1.041 48 S CA 1.216 59.408 58.200 -0.014 0.000 1.026 48 S CB -0.179 63.081 63.200 0.100 0.000 0.845 48 S HN 0.545 nan 8.310 nan 0.000 0.465 49 A N 1.750 124.600 122.820 0.050 0.000 1.972 49 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 49 A C 2.416 180.027 177.584 0.045 0.000 1.169 49 A CA 1.949 53.999 52.037 0.020 0.000 0.635 49 A CB -1.145 17.823 19.000 -0.054 0.000 0.810 49 A HN 0.857 nan 8.150 nan 0.000 0.446 50 T N -3.940 110.638 114.554 0.040 0.000 3.054 50 T HA 0.495 4.844 4.350 -0.001 0.000 0.255 50 T C 0.072 174.802 174.700 0.050 0.000 1.035 50 T CA -0.370 61.750 62.100 0.033 0.000 0.941 50 T CB -0.132 68.743 68.868 0.012 0.000 1.026 50 T HN -0.010 nan 8.240 nan 0.000 0.533 51 L N 3.597 124.871 121.223 0.084 0.000 2.334 51 L HA 0.557 4.896 4.340 -0.001 0.000 0.277 51 L C 0.809 177.813 176.870 0.223 0.000 1.075 51 L CA -0.321 54.587 54.840 0.113 0.000 0.804 51 L CB 1.484 43.549 42.059 0.009 0.000 1.174 51 L HN 0.420 nan 8.230 nan 0.000 0.438 52 S N 1.955 117.752 115.700 0.162 0.000 2.608 52 S HA 0.206 4.675 4.470 -0.001 0.000 0.261 52 S C 1.285 175.982 174.600 0.161 0.000 1.314 52 S CA -0.612 57.663 58.200 0.125 0.000 0.992 52 S CB 0.740 63.986 63.200 0.077 0.000 0.935 52 S HN 0.330 nan 8.310 nan 0.000 0.564 53 V N 1.518 121.459 119.914 0.045 0.000 2.407 53 V HA -0.141 3.978 4.120 -0.001 0.000 0.248 53 V C 2.616 178.757 176.094 0.078 0.000 1.055 53 V CA 2.327 64.622 62.300 -0.009 0.000 1.049 53 V CB -1.360 30.440 31.823 -0.039 0.000 0.662 53 V HN 0.863 nan 8.190 nan 0.000 0.455 54 E N 0.166 120.412 120.200 0.077 0.000 2.077 54 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 54 E C 2.215 178.887 176.600 0.119 0.000 0.989 54 E CA 1.479 57.929 56.400 0.082 0.000 0.800 54 E CB -0.230 29.506 29.700 0.061 0.000 0.746 54 E HN 0.672 nan 8.360 nan 0.000 0.452 55 E N -0.346 119.938 120.200 0.140 0.000 2.106 55 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 55 E C 2.035 178.733 176.600 0.162 0.000 0.984 55 E CA 0.784 57.273 56.400 0.148 0.000 0.806 55 E CB -0.146 29.621 29.700 0.112 0.000 0.750 55 E HN 0.433 nan 8.360 nan 0.000 0.458 56 H N 0.198 119.304 119.070 0.059 0.000 2.265 56 H HA -0.120 4.436 4.556 -0.001 0.000 0.295 56 H C 2.290 177.657 175.328 0.065 0.000 1.084 56 H CA 1.868 57.951 56.048 0.057 0.000 1.261 56 H CB -0.081 29.712 29.762 0.051 0.000 1.360 56 H HN 0.157 nan 8.280 nan 0.000 0.487 57 T N 0.712 115.386 114.554 0.201 0.000 2.684 57 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 57 T C 2.243 177.010 174.700 0.112 0.000 1.036 57 T CA 1.271 63.446 62.100 0.126 0.000 1.148 57 T CB -0.470 68.451 68.868 0.089 0.000 0.863 57 T HN 0.457 nan 8.240 nan 0.000 0.436 58 A N 0.669 123.565 122.820 0.127 0.000 1.930 58 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 58 A C 2.572 180.282 177.584 0.211 0.000 1.175 58 A CA 1.234 53.350 52.037 0.132 0.000 0.627 58 A CB -0.817 18.279 19.000 0.160 0.000 0.815 58 A HN 0.375 nan 8.150 nan 0.000 0.443 59 V N 0.047 120.091 119.914 0.216 0.000 2.379 59 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 59 V C 2.394 178.570 176.094 0.136 0.000 1.044 59 V CA 1.831 64.252 62.300 0.203 0.000 1.036 59 V CB -0.664 31.191 31.823 0.054 0.000 0.664 59 V HN 0.562 nan 8.190 nan 0.000 0.453 60 I N 0.027 120.657 120.570 0.100 0.000 2.163 60 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 60 I C 2.561 178.726 176.117 0.081 0.000 1.085 60 I CA 1.792 63.141 61.300 0.081 0.000 1.347 60 I CB -0.425 37.623 38.000 0.080 0.000 1.044 60 I HN 0.372 nan 8.210 nan 0.000 0.408 61 E N 0.812 121.060 120.200 0.079 0.000 2.058 61 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 61 E C 2.359 179.002 176.600 0.071 0.000 0.997 61 E CA 1.466 57.902 56.400 0.060 0.000 0.801 61 E CB -0.267 29.456 29.700 0.038 0.000 0.746 61 E HN 0.546 nan 8.360 nan 0.000 0.450 62 A N 0.833 123.712 122.820 0.099 0.000 1.883 62 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 62 A C 2.517 180.186 177.584 0.143 0.000 1.186 62 A CA 1.533 53.645 52.037 0.125 0.000 0.624 62 A CB -0.761 18.389 19.000 0.249 0.000 0.822 62 A HN 0.135 nan 8.150 nan 0.000 0.444 63 V N -0.491 119.501 119.914 0.130 0.000 2.307 63 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 63 V C 2.576 178.735 176.094 0.109 0.000 1.045 63 V CA 1.866 64.237 62.300 0.119 0.000 1.024 63 V CB -0.818 31.054 31.823 0.081 0.000 0.651 63 V HN 0.365 nan 8.190 nan 0.000 0.449 64 V N 0.190 120.155 119.914 0.084 0.000 2.282 64 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 64 V C 2.455 178.589 176.094 0.066 0.000 1.057 64 V CA 2.573 64.912 62.300 0.065 0.000 1.032 64 V CB -0.698 31.155 31.823 0.050 0.000 0.645 64 V HN 0.585 nan 8.190 nan 0.000 0.447 65 K N -0.774 119.674 120.400 0.079 0.000 2.057 65 K HA -0.244 4.075 4.320 -0.001 0.000 0.206 65 K C 2.257 178.914 176.600 0.095 0.000 1.050 65 K CA 1.976 58.308 56.287 0.075 0.000 0.935 65 K CB -0.206 32.339 32.500 0.075 0.000 0.715 65 K HN 0.575 nan 8.250 nan 0.000 0.439 66 H N -0.136 118.960 119.070 0.042 0.000 2.403 66 H HA 0.025 4.580 4.556 -0.001 0.000 0.298 66 H C 1.777 177.132 175.328 0.044 0.000 1.059 66 H CA 1.242 57.317 56.048 0.046 0.000 1.363 66 H CB 0.145 29.943 29.762 0.060 0.000 1.410 66 H HN -0.032 nan 8.280 nan 0.000 0.528 67 V N 0.497 120.453 119.914 0.070 0.000 2.343 67 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 67 V C 1.588 177.669 176.094 -0.022 0.000 1.051 67 V CA 1.151 63.465 62.300 0.024 0.000 1.036 67 V CB -1.200 30.655 31.823 0.054 0.000 0.654 67 V HN 0.737 nan 8.190 nan 0.000 0.451 68 A N -0.083 122.729 122.820 -0.013 0.000 2.687 68 A HA -0.296 4.023 4.320 -0.001 0.000 0.299 68 A C 1.033 178.612 177.584 -0.010 0.000 1.497 68 A CA 1.036 53.060 52.037 -0.020 0.000 0.751 68 A CB -1.492 17.476 19.000 -0.055 0.000 1.048 68 A HN 0.540 nan 8.150 nan 0.000 0.464 69 K N -2.922 117.482 120.400 0.006 0.000 3.500 69 K HA -0.249 4.070 4.320 -0.001 0.000 0.313 69 K C 1.039 177.648 176.600 0.014 0.000 1.338 69 K CA 1.780 58.074 56.287 0.013 0.000 0.963 69 K CB -1.476 31.029 32.500 0.009 0.000 1.267 69 K HN 0.878 nan 8.250 nan 0.000 0.448 70 R N 0.536 121.041 120.500 0.008 0.000 2.092 70 R HA -0.050 4.289 4.340 -0.001 0.000 0.231 70 R C 1.369 177.681 176.300 0.021 0.000 1.119 70 R CA 1.686 57.791 56.100 0.009 0.000 0.970 70 R CB 0.062 30.363 30.300 0.001 0.000 0.864 70 R HN 0.246 nan 8.270 nan 0.000 0.440 71 V N -2.807 117.124 119.914 0.028 0.000 3.130 71 V HA 0.515 4.634 4.120 -0.001 0.000 0.310 71 V C -2.750 173.374 176.094 0.050 0.000 1.158 71 V CA -3.004 59.317 62.300 0.035 0.000 1.029 71 V CB 2.166 34.006 31.823 0.027 0.000 1.057 71 V HN -0.127 nan 8.190 nan 0.000 0.436 72 P HA 0.278 nan 4.420 nan 0.000 0.271 72 P C -0.678 176.672 177.300 0.085 0.000 1.216 72 P CA 0.054 63.222 63.100 0.113 0.000 0.776 72 P CB 1.119 32.928 31.700 0.182 0.000 0.881 73 V N 4.960 124.934 119.914 0.101 0.000 2.370 73 V HA 0.312 4.431 4.120 -0.001 0.000 0.283 73 V C 0.520 176.678 176.094 0.107 0.000 1.023 73 V CA -0.448 61.896 62.300 0.073 0.000 0.857 73 V CB 0.929 32.787 31.823 0.058 0.000 0.985 73 V HN 0.366 nan 8.190 nan 0.000 0.443 74 I N 4.314 124.922 120.570 0.063 0.000 2.354 74 I HA 0.670 4.840 4.170 -0.001 0.000 0.292 74 I C 0.472 176.610 176.117 0.036 0.000 0.989 74 I CA -0.234 61.103 61.300 0.063 0.000 1.188 74 I CB 1.716 39.698 38.000 -0.031 0.000 1.342 74 I HN 0.654 nan 8.210 nan 0.000 0.457 75 A N 4.836 127.692 122.820 0.059 0.000 2.276 75 A HA 0.715 5.034 4.320 -0.001 0.000 0.316 75 A C 0.388 178.017 177.584 0.074 0.000 1.229 75 A CA -0.550 51.524 52.037 0.061 0.000 0.851 75 A CB 0.598 19.643 19.000 0.075 0.000 1.165 75 A HN 0.822 nan 8.150 nan 0.000 0.513 76 G N 1.131 109.978 108.800 0.077 0.000 2.343 76 G HA2 0.419 4.378 3.960 -0.001 0.000 0.254 76 G HA3 0.419 4.378 3.960 -0.001 0.000 0.254 76 G C 0.598 175.611 174.900 0.188 0.000 1.277 76 G CA 0.602 45.775 45.100 0.122 0.000 0.909 76 G HN 1.302 nan 8.290 nan 0.000 0.502 77 T N -0.370 114.301 114.554 0.194 0.000 3.332 77 T HA 0.363 4.713 4.350 -0.001 0.000 0.304 77 T C 0.930 175.751 174.700 0.203 0.000 0.971 77 T CA 0.206 62.416 62.100 0.184 0.000 0.954 77 T CB 0.264 69.213 68.868 0.135 0.000 1.175 77 T HN 0.763 nan 8.240 nan 0.000 0.519 78 G N 0.842 109.798 108.800 0.260 0.000 2.491 78 G HA2 0.586 4.545 3.960 -0.001 0.000 0.242 78 G HA3 0.586 4.545 3.960 -0.001 0.000 0.242 78 G C -0.232 174.849 174.900 0.302 0.000 1.266 78 G CA -0.006 45.281 45.100 0.313 0.000 0.844 78 G HN 0.974 nan 8.290 nan 0.000 0.571 79 A N 1.581 124.578 122.820 0.295 0.000 2.612 79 A HA 0.581 4.901 4.320 -0.001 0.000 0.293 79 A C 0.189 177.735 177.584 -0.063 0.000 1.075 79 A CA -0.612 51.557 52.037 0.221 0.000 0.680 79 A CB 1.294 20.378 19.000 0.140 0.000 1.279 79 A HN 0.832 nan 8.150 nan 0.000 0.411 80 N N 0.972 119.434 118.700 -0.397 0.000 2.295 80 N HA 0.063 4.802 4.740 -0.001 0.000 0.221 80 N C -0.439 174.902 175.510 -0.282 0.000 1.129 80 N CA -0.026 52.652 53.050 -0.619 0.000 0.836 80 N CB 0.322 38.199 38.487 -1.017 0.000 1.040 80 N HN 0.476 nan 8.380 nan 0.000 0.494 81 N N -0.102 118.546 118.700 -0.086 0.000 2.533 81 N HA 0.163 4.902 4.740 -0.001 0.000 0.289 81 N C -0.127 175.428 175.510 0.074 0.000 1.103 81 N CA -0.187 52.856 53.050 -0.011 0.000 0.877 81 N CB 1.482 39.963 38.487 -0.010 0.000 1.419 81 N HN -0.111 nan 8.380 nan 0.000 0.517 82 T N 1.552 116.166 114.554 0.100 0.000 2.788 82 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 82 T C 1.832 176.512 174.700 -0.032 0.000 1.044 82 T CA 1.287 63.412 62.100 0.042 0.000 1.139 82 T CB 0.156 69.037 68.868 0.022 0.000 0.867 82 T HN 0.326 nan 8.240 nan 0.000 0.454 83 V N 1.501 121.409 119.914 -0.011 0.000 2.287 83 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 83 V C 2.507 178.594 176.094 -0.012 0.000 1.053 83 V CA 1.746 64.036 62.300 -0.016 0.000 1.027 83 V CB -0.552 31.266 31.823 -0.010 0.000 0.646 83 V HN 0.555 nan 8.190 nan 0.000 0.447 84 E N -0.018 120.183 120.200 0.001 0.000 2.110 84 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 84 E C 2.313 178.918 176.600 0.007 0.000 0.988 84 E CA 1.221 57.622 56.400 0.003 0.000 0.804 84 E CB -0.321 29.386 29.700 0.012 0.000 0.745 84 E HN 0.614 nan 8.360 nan 0.000 0.458 85 A N 1.158 123.990 122.820 0.021 0.000 1.902 85 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 85 A C 2.165 179.742 177.584 -0.011 0.000 1.181 85 A CA 1.086 53.136 52.037 0.020 0.000 0.623 85 A CB -0.589 18.406 19.000 -0.009 0.000 0.818 85 A HN 0.138 nan 8.150 nan 0.000 0.443 86 I N -0.128 120.418 120.570 -0.041 0.000 2.163 86 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 86 I C 2.982 179.092 176.117 -0.012 0.000 1.085 86 I CA 1.209 62.490 61.300 -0.032 0.000 1.347 86 I CB -0.317 37.658 38.000 -0.041 0.000 1.044 86 I HN 0.366 nan 8.210 nan 0.000 0.408 87 A N 0.715 123.529 122.820 -0.011 0.000 1.908 87 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 87 A C 2.304 179.887 177.584 -0.000 0.000 1.181 87 A CA 1.496 53.529 52.037 -0.007 0.000 0.627 87 A CB -0.863 18.130 19.000 -0.012 0.000 0.818 87 A HN 0.393 nan 8.150 nan 0.000 0.445 88 L N -0.643 120.580 121.223 0.000 0.000 2.056 88 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 88 L C 2.879 179.774 176.870 0.042 0.000 1.078 88 L CA 1.487 56.336 54.840 0.015 0.000 0.749 88 L CB -0.523 41.546 42.059 0.016 0.000 0.901 88 L HN 0.328 nan 8.230 nan 0.000 0.433 89 S N -0.656 115.067 115.700 0.038 0.000 2.368 89 S HA -0.259 4.210 4.470 -0.001 0.000 0.225 89 S C 1.876 176.490 174.600 0.024 0.000 1.030 89 S CA 1.356 59.578 58.200 0.037 0.000 0.999 89 S CB -0.214 63.003 63.200 0.029 0.000 0.844 89 S HN 0.340 nan 8.310 nan 0.000 0.459 90 Q N 1.752 121.561 119.800 0.014 0.000 2.084 90 Q HA 0.046 4.386 4.340 -0.001 0.000 0.202 90 Q C 2.088 178.098 176.000 0.017 0.000 0.978 90 Q CA 1.816 57.626 55.803 0.010 0.000 0.844 90 Q CB -0.768 27.973 28.738 0.004 0.000 0.898 90 Q HN 0.469 nan 8.270 nan 0.000 0.426 91 A N 0.190 123.024 122.820 0.023 0.000 1.933 91 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 91 A C 2.271 179.879 177.584 0.040 0.000 1.175 91 A CA 1.980 54.036 52.037 0.032 0.000 0.628 91 A CB -1.126 17.898 19.000 0.040 0.000 0.814 91 A HN 0.507 nan 8.150 nan 0.000 0.444 92 A N -0.426 122.422 122.820 0.047 0.000 1.898 92 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 92 A C 2.023 179.624 177.584 0.028 0.000 1.181 92 A CA 1.772 53.838 52.037 0.049 0.000 0.620 92 A CB -0.539 18.497 19.000 0.059 0.000 0.819 92 A HN 0.677 nan 8.150 nan 0.000 0.442 93 E N -0.005 120.205 120.200 0.017 0.000 2.058 93 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 93 E C 2.083 178.685 176.600 0.004 0.000 0.997 93 E CA 1.668 58.069 56.400 0.002 0.000 0.801 93 E CB -0.166 29.532 29.700 -0.003 0.000 0.746 93 E HN 0.617 nan 8.360 nan 0.000 0.450 94 K N -0.082 120.324 120.400 0.010 0.000 2.147 94 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 94 K C 1.752 178.361 176.600 0.014 0.000 1.049 94 K CA 1.132 57.425 56.287 0.011 0.000 0.936 94 K CB -0.125 32.382 32.500 0.012 0.000 0.722 94 K HN 0.161 nan 8.250 nan 0.000 0.446 95 A N 0.220 123.053 122.820 0.022 0.000 2.235 95 A HA 0.175 4.495 4.320 -0.001 0.000 0.208 95 A C 1.281 178.879 177.584 0.024 0.000 1.172 95 A CA 0.834 52.888 52.037 0.027 0.000 0.786 95 A CB -0.418 18.607 19.000 0.041 0.000 0.804 95 A HN 0.585 nan 8.150 nan 0.000 0.479 96 G N -1.968 106.841 108.800 0.015 0.000 2.132 96 G HA2 0.120 4.079 3.960 -0.001 0.000 0.234 96 G HA3 0.120 4.079 3.960 -0.001 0.000 0.234 96 G C 0.401 175.307 174.900 0.010 0.000 0.989 96 G CA 0.249 45.355 45.100 0.009 0.000 0.676 96 G HN 1.548 nan 8.290 nan 0.000 0.522 97 A N -0.163 122.666 122.820 0.015 0.000 2.466 97 A HA 0.528 4.847 4.320 -0.001 0.000 0.238 97 A C 1.250 178.823 177.584 -0.018 0.000 1.074 97 A CA 0.844 52.893 52.037 0.020 0.000 0.774 97 A CB 0.343 19.366 19.000 0.037 0.000 1.015 97 A HN 0.240 nan 8.150 nan 0.000 0.498 98 D N -0.595 119.798 120.400 -0.011 0.000 2.240 98 D HA 0.095 4.734 4.640 -0.001 0.000 0.206 98 D C -0.398 175.669 176.300 -0.388 0.000 0.963 98 D CA 1.641 55.552 54.000 -0.148 0.000 0.863 98 D CB 0.091 40.868 40.800 -0.039 0.000 0.973 98 D HN 0.609 nan 8.370 nan 0.000 0.501 99 Y N -0.544 119.725 120.300 -0.051 0.000 2.615 99 Y HA 0.280 4.829 4.550 -0.002 0.000 0.341 99 Y C 0.368 176.235 175.900 -0.054 0.000 1.089 99 Y CA -1.146 56.904 58.100 -0.084 0.000 1.049 99 Y CB 1.692 40.079 38.460 -0.121 0.000 1.296 99 Y HN -0.323 nan 8.280 nan 0.000 0.470 100 T N -0.359 114.269 114.554 0.124 0.000 2.940 100 T HA 0.717 5.066 4.350 -0.001 0.000 0.288 100 T C -1.587 173.148 174.700 0.058 0.000 1.033 100 T CA -0.774 61.376 62.100 0.084 0.000 1.033 100 T CB 1.809 70.721 68.868 0.073 0.000 1.079 100 T HN 0.489 nan 8.240 nan 0.000 0.496 101 L N 1.468 122.725 121.223 0.058 0.000 2.372 101 L HA 0.732 5.071 4.340 -0.001 0.000 0.274 101 L C -0.595 176.370 176.870 0.159 0.000 0.988 101 L CA -0.172 54.691 54.840 0.040 0.000 0.833 101 L CB 1.917 43.948 42.059 -0.046 0.000 1.236 101 L HN 0.863 nan 8.230 nan 0.000 0.410 102 S N 4.175 120.009 115.700 0.223 0.000 2.756 102 S HA 0.549 5.018 4.470 -0.001 0.000 0.303 102 S C -0.955 173.956 174.600 0.518 0.000 1.135 102 S CA -0.467 57.950 58.200 0.362 0.000 1.066 102 S CB 1.210 64.635 63.200 0.376 0.000 1.008 102 S HN 0.600 nan 8.310 nan 0.000 0.482 103 V N 5.930 126.137 119.914 0.488 0.000 2.775 103 V HA 0.427 4.546 4.120 -0.001 0.000 0.299 103 V C 0.276 176.624 176.094 0.424 0.000 1.062 103 V CA -0.229 62.290 62.300 0.365 0.000 1.063 103 V CB 1.517 33.424 31.823 0.140 0.000 0.994 103 V HN 0.728 nan 8.190 nan 0.000 0.483 104 V N 8.769 128.891 119.914 0.347 0.000 2.644 104 V HA 0.053 4.172 4.120 -0.001 0.000 0.305 104 V C -1.947 174.128 176.094 -0.032 0.000 1.053 104 V CA -0.611 61.800 62.300 0.186 0.000 1.186 104 V CB 0.327 32.236 31.823 0.143 0.000 0.895 104 V HN 0.885 nan 8.190 nan 0.000 0.490 105 P HA 0.052 nan 4.420 nan 0.000 0.264 105 P C -1.024 176.094 177.300 -0.303 0.000 1.183 105 P CA 0.454 63.262 63.100 -0.486 0.000 0.763 105 P CB 0.090 31.410 31.700 -0.634 0.000 0.807 106 Y N 1.735 122.005 120.300 -0.050 0.000 2.496 106 Y HA 0.470 5.019 4.550 -0.002 0.000 0.331 106 Y C 1.326 177.286 175.900 0.099 0.000 1.140 106 Y CA -1.251 56.855 58.100 0.010 0.000 1.166 106 Y CB 0.205 38.680 38.460 0.026 0.000 1.249 106 Y HN 0.508 nan 8.280 nan 0.000 0.479 107 Y N 1.023 121.376 120.300 0.088 0.000 2.760 107 Y HA -0.459 4.090 4.550 -0.001 0.000 0.484 107 Y C 1.386 177.266 175.900 -0.032 0.000 1.172 107 Y CA 2.568 60.695 58.100 0.044 0.000 2.808 107 Y CB -1.479 37.045 38.460 0.106 0.000 0.948 107 Y HN 0.837 nan 8.280 nan 0.000 0.551 108 N N 1.375 120.018 118.700 -0.095 0.000 2.398 108 N HA 0.036 4.776 4.740 -0.001 0.000 0.188 108 N C -0.095 175.319 175.510 -0.161 0.000 1.122 108 N CA 1.080 54.033 53.050 -0.162 0.000 0.866 108 N CB -0.243 38.188 38.487 -0.094 0.000 0.970 108 N HN 0.595 nan 8.380 nan 0.000 0.462 109 K N 0.434 120.747 120.400 -0.145 0.000 3.419 109 K HA -0.112 4.208 4.320 -0.001 0.000 0.272 109 K C -2.175 174.365 176.600 -0.100 0.000 0.973 109 K CA 0.371 56.590 56.287 -0.114 0.000 0.749 109 K CB -1.399 31.032 32.500 -0.114 0.000 1.403 109 K HN 0.467 nan 8.250 nan 0.000 0.456 110 P HA -0.000 nan 4.420 nan 0.000 0.272 110 P C 0.280 177.548 177.300 -0.054 0.000 1.230 110 P CA -0.219 62.825 63.100 -0.093 0.000 0.788 110 P CB 0.859 32.479 31.700 -0.133 0.000 0.949 111 S N 1.141 116.821 115.700 -0.033 0.000 2.606 111 S HA 0.004 4.473 4.470 -0.001 0.000 0.257 111 S C 1.423 176.032 174.600 0.015 0.000 1.327 111 S CA -0.428 57.767 58.200 -0.009 0.000 0.984 111 S CB 0.207 63.404 63.200 -0.005 0.000 0.941 111 S HN 0.400 nan 8.310 nan 0.000 0.576 112 Q N 0.548 120.365 119.800 0.029 0.000 2.112 112 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 112 Q C 2.068 178.127 176.000 0.097 0.000 0.987 112 Q CA 2.165 58.005 55.803 0.062 0.000 0.858 112 Q CB -0.765 27.999 28.738 0.045 0.000 0.905 112 Q HN 0.957 nan 8.270 nan 0.000 0.420 113 E N 0.115 120.356 120.200 0.068 0.000 2.077 113 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 113 E C 1.986 178.669 176.600 0.138 0.000 0.989 113 E CA 1.476 57.938 56.400 0.104 0.000 0.800 113 E CB -0.693 29.038 29.700 0.052 0.000 0.746 113 E HN 0.373 nan 8.360 nan 0.000 0.452 114 G N 0.717 109.557 108.800 0.067 0.000 2.418 114 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 114 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 114 G C 1.692 176.605 174.900 0.021 0.000 1.158 114 G CA 1.045 46.163 45.100 0.029 0.000 0.771 114 G HN 0.334 nan 8.290 nan 0.000 0.545 115 I N -0.777 119.813 120.570 0.033 0.000 2.179 115 I HA -0.170 3.999 4.170 -0.001 0.000 0.242 115 I C 2.441 178.653 176.117 0.159 0.000 1.088 115 I CA 1.253 62.570 61.300 0.029 0.000 1.357 115 I CB -0.313 37.754 38.000 0.111 0.000 1.051 115 I HN 0.237 nan 8.210 nan 0.000 0.409 116 Y N 1.807 122.179 120.300 0.121 0.000 2.097 116 Y HA -0.319 4.230 4.550 -0.001 0.000 0.282 116 Y C 2.708 178.683 175.900 0.124 0.000 1.152 116 Y CA 1.719 59.910 58.100 0.153 0.000 1.136 116 Y CB -0.253 38.264 38.460 0.096 0.000 0.975 116 Y HN 0.146 nan 8.280 nan 0.000 0.498 117 Q N -0.817 119.030 119.800 0.078 0.000 2.124 117 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 117 Q C 2.166 178.127 176.000 -0.064 0.000 0.977 117 Q CA 1.931 57.720 55.803 -0.022 0.000 0.850 117 Q CB -0.826 27.957 28.738 0.074 0.000 0.901 117 Q HN 0.717 nan 8.270 nan 0.000 0.429 118 H N 0.012 118.981 119.070 -0.169 0.000 2.265 118 H HA -0.160 4.395 4.556 -0.002 0.000 0.295 118 H C 1.575 176.756 175.328 -0.245 0.000 1.084 118 H CA 2.095 57.980 56.048 -0.272 0.000 1.261 118 H CB -0.202 29.286 29.762 -0.457 0.000 1.360 118 H HN 0.119 nan 8.280 nan 0.000 0.487 119 F N 0.771 120.689 119.950 -0.053 0.000 2.206 119 F HA 0.006 4.532 4.527 -0.001 0.000 0.298 119 F C 2.662 178.351 175.800 -0.185 0.000 1.090 119 F CA 1.308 59.236 58.000 -0.119 0.000 1.323 119 F CB -0.519 38.479 39.000 -0.003 0.000 1.028 119 F HN 0.173 nan 8.300 nan 0.000 0.492 120 K N 0.052 120.378 120.400 -0.124 0.000 2.032 120 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 120 K C 1.937 178.465 176.600 -0.120 0.000 1.048 120 K CA 1.983 58.144 56.287 -0.210 0.000 0.927 120 K CB -0.337 31.882 32.500 -0.469 0.000 0.712 120 K HN 0.181 nan 8.250 nan 0.000 0.441 121 T N 1.607 116.084 114.554 -0.128 0.000 2.708 121 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 121 T C 1.882 176.525 174.700 -0.095 0.000 1.037 121 T CA 1.619 63.659 62.100 -0.100 0.000 1.146 121 T CB -0.177 68.630 68.868 -0.102 0.000 0.865 121 T HN 0.192 nan 8.240 nan 0.000 0.435 122 I N 1.323 121.815 120.570 -0.129 0.000 2.179 122 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 122 I C 2.903 179.001 176.117 -0.032 0.000 1.088 122 I CA 1.206 62.449 61.300 -0.094 0.000 1.357 122 I CB -0.475 37.461 38.000 -0.107 0.000 1.051 122 I HN 0.191 nan 8.210 nan 0.000 0.409 123 A N 0.349 123.162 122.820 -0.011 0.000 1.902 123 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 123 A C 2.184 179.763 177.584 -0.007 0.000 1.181 123 A CA 1.756 53.794 52.037 0.001 0.000 0.623 123 A CB -0.630 18.377 19.000 0.011 0.000 0.818 123 A HN 0.481 nan 8.150 nan 0.000 0.443 124 E N -0.500 119.689 120.200 -0.018 0.000 2.338 124 E HA 0.005 4.354 4.350 -0.001 0.000 0.197 124 E C 1.901 178.493 176.600 -0.013 0.000 1.007 124 E CA 0.633 57.026 56.400 -0.013 0.000 0.849 124 E CB -0.160 29.530 29.700 -0.017 0.000 0.774 124 E HN 0.636 nan 8.360 nan 0.000 0.506 125 A N 1.173 123.981 122.820 -0.019 0.000 2.147 125 A HA 0.028 4.347 4.320 -0.001 0.000 0.211 125 A C 1.267 178.844 177.584 -0.012 0.000 1.160 125 A CA 0.698 52.724 52.037 -0.018 0.000 0.781 125 A CB 0.087 19.071 19.000 -0.027 0.000 0.842 125 A HN 0.255 nan 8.150 nan 0.000 0.475 126 T N -5.217 109.331 114.554 -0.010 0.000 2.864 126 T HA 0.564 4.913 4.350 -0.001 0.000 0.289 126 T C 0.349 175.045 174.700 -0.006 0.000 1.082 126 T CA 0.148 62.244 62.100 -0.007 0.000 1.009 126 T CB 1.706 70.570 68.868 -0.006 0.000 1.234 126 T HN -0.153 nan 8.240 nan 0.000 0.526 127 S N -0.415 115.280 115.700 -0.009 0.000 2.512 127 S HA 0.320 4.789 4.470 -0.001 0.000 0.216 127 S C 0.664 175.248 174.600 -0.026 0.000 1.006 127 S CA -0.541 57.652 58.200 -0.010 0.000 0.915 127 S CB -0.229 62.967 63.200 -0.008 0.000 0.824 127 S HN 0.695 nan 8.310 nan 0.000 0.497 128 I N 4.018 124.566 120.570 -0.035 0.000 2.529 128 I HA 0.228 4.397 4.170 -0.001 0.000 0.284 128 I C -2.572 173.492 176.117 -0.088 0.000 1.082 128 I CA -2.488 58.770 61.300 -0.070 0.000 1.406 128 I CB 1.192 39.162 38.000 -0.049 0.000 1.405 128 I HN -0.056 nan 8.210 nan 0.000 0.548 129 P HA 0.108 nan 4.420 nan 0.000 0.268 129 P C -1.025 176.233 177.300 -0.070 0.000 1.204 129 P CA -0.075 62.907 63.100 -0.196 0.000 0.768 129 P CB 0.632 32.054 31.700 -0.462 0.000 0.842 130 M N 3.867 123.436 119.600 -0.051 0.000 2.311 130 M HA 0.435 4.915 4.480 -0.001 0.000 0.325 130 M C -1.137 175.115 176.300 -0.080 0.000 1.061 130 M CA -0.784 54.502 55.300 -0.022 0.000 0.957 130 M CB 0.867 33.463 32.600 -0.007 0.000 1.646 130 M HN 0.128 nan 8.290 nan 0.000 0.434 131 I N 6.980 127.495 120.570 -0.091 0.000 2.312 131 I HA 0.282 4.451 4.170 -0.001 0.000 0.291 131 I C 0.205 176.241 176.117 -0.136 0.000 1.031 131 I CA -0.655 60.542 61.300 -0.172 0.000 1.293 131 I CB 0.558 38.428 38.000 -0.217 0.000 1.403 131 I HN 0.668 nan 8.210 nan 0.000 0.484 132 I N 4.041 124.486 120.570 -0.210 0.000 2.662 132 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 132 I C -1.093 175.006 176.117 -0.030 0.000 1.046 132 I CA -0.381 60.718 61.300 -0.335 0.000 1.361 132 I CB 1.056 38.573 38.000 -0.805 0.000 1.429 132 I HN 0.496 nan 8.210 nan 0.000 0.558 133 Y N 4.555 124.806 120.300 -0.081 0.000 2.322 133 Y HA 0.452 5.001 4.550 -0.002 0.000 0.324 133 Y C -1.409 174.552 175.900 0.101 0.000 1.027 133 Y CA -1.798 56.320 58.100 0.029 0.000 1.179 133 Y CB 0.990 39.484 38.460 0.056 0.000 1.136 133 Y HN 0.765 nan 8.280 nan 0.000 0.449 134 N N 4.175 123.023 118.700 0.246 0.000 2.425 134 N HA 0.487 5.226 4.740 -0.001 0.000 0.268 134 N C -1.694 173.815 175.510 -0.001 0.000 0.991 134 N CA -0.156 52.944 53.050 0.083 0.000 0.931 134 N CB 1.480 40.042 38.487 0.126 0.000 1.130 134 N HN 0.436 nan 8.380 nan 0.000 0.493 135 V N 6.902 126.726 119.914 -0.150 0.000 2.564 135 V HA 0.406 4.525 4.120 -0.001 0.000 0.259 135 V C -2.083 173.964 176.094 -0.078 0.000 0.936 135 V CA -1.541 60.681 62.300 -0.131 0.000 0.867 135 V CB 1.440 33.087 31.823 -0.294 0.000 1.076 135 V HN 0.623 nan 8.190 nan 0.000 0.476 136 P HA -0.028 nan 4.420 nan 0.000 0.221 136 P C 1.624 178.913 177.300 -0.017 0.000 1.145 136 P CA 1.590 64.682 63.100 -0.013 0.000 0.795 136 P CB 0.149 31.850 31.700 0.002 0.000 0.775 137 G N -0.597 108.186 108.800 -0.029 0.000 2.535 137 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.218 137 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.218 137 G C 1.567 176.452 174.900 -0.026 0.000 1.122 137 G CA 0.381 45.461 45.100 -0.033 0.000 0.769 137 G HN 0.298 nan 8.290 nan 0.000 0.549 138 R N -1.120 119.364 120.500 -0.028 0.000 2.342 138 R HA 0.077 4.416 4.340 -0.001 0.000 0.204 138 R C 2.353 178.670 176.300 0.027 0.000 0.882 138 R CA 1.051 57.144 56.100 -0.012 0.000 1.041 138 R CB 0.182 30.457 30.300 -0.042 0.000 1.188 138 R HN 0.369 nan 8.270 nan 0.000 0.598 139 T N -2.289 112.277 114.554 0.020 0.000 3.022 139 T HA 0.173 4.522 4.350 -0.001 0.000 0.250 139 T C 1.385 176.103 174.700 0.030 0.000 1.060 139 T CA 0.486 62.620 62.100 0.057 0.000 1.013 139 T CB 0.369 69.257 68.868 0.032 0.000 0.982 139 T HN -0.046 nan 8.240 nan 0.000 0.508 140 V N 0.090 120.012 119.914 0.014 0.000 0.558 140 V HA -0.302 3.817 4.120 -0.001 0.000 0.092 140 V C 1.389 177.480 176.094 -0.004 0.000 2.022 140 V CA 1.556 63.856 62.300 0.001 0.000 3.478 140 V CB -2.435 29.384 31.823 -0.006 0.000 0.770 140 V HN 0.899 nan 8.190 nan 0.000 0.801 141 V N -0.377 119.532 119.914 -0.009 0.000 2.843 141 V HA 0.655 4.774 4.120 -0.001 0.000 0.305 141 V C 0.285 176.384 176.094 0.009 0.000 1.065 141 V CA 0.742 63.039 62.300 -0.006 0.000 1.116 141 V CB 1.544 33.357 31.823 -0.017 0.000 0.968 141 V HN 0.973 nan 8.190 nan 0.000 0.487 142 S N 4.949 120.661 115.700 0.020 0.000 2.519 142 S HA 0.531 5.000 4.470 -0.001 0.000 0.309 142 S C -0.487 174.146 174.600 0.056 0.000 1.100 142 S CA -0.847 57.375 58.200 0.037 0.000 1.059 142 S CB 1.176 64.396 63.200 0.033 0.000 1.008 142 S HN 1.073 nan 8.310 nan 0.000 0.478 143 M N 6.119 125.770 119.600 0.085 0.000 2.220 143 M HA 0.221 4.700 4.480 -0.001 0.000 0.343 143 M C 0.560 176.920 176.300 0.100 0.000 1.470 143 M CA -0.222 55.147 55.300 0.116 0.000 1.161 143 M CB 0.139 32.847 32.600 0.179 0.000 1.737 143 M HN 0.833 nan 8.290 nan 0.000 0.464 144 T N 1.858 116.461 114.554 0.082 0.000 2.802 144 T HA 0.126 4.475 4.350 -0.001 0.000 0.305 144 T C 1.033 175.776 174.700 0.071 0.000 1.053 144 T CA -0.560 61.579 62.100 0.064 0.000 1.058 144 T CB 0.470 69.365 68.868 0.045 0.000 0.988 144 T HN 0.728 nan 8.240 nan 0.000 0.539 145 N N 1.242 119.977 118.700 0.059 0.000 2.104 145 N HA -0.121 4.618 4.740 -0.001 0.000 0.190 145 N C 1.431 176.963 175.510 0.035 0.000 1.024 145 N CA 1.414 54.496 53.050 0.054 0.000 0.853 145 N CB -0.640 37.872 38.487 0.042 0.000 1.008 145 N HN 0.648 nan 8.380 nan 0.000 0.424 146 D N -0.067 120.348 120.400 0.025 0.000 2.123 146 D HA -0.086 4.553 4.640 -0.001 0.000 0.196 146 D C 1.711 178.021 176.300 0.018 0.000 0.992 146 D CA 1.183 55.187 54.000 0.008 0.000 0.833 146 D CB -0.556 40.242 40.800 -0.002 0.000 0.954 146 D HN 0.252 nan 8.370 nan 0.000 0.455 147 T N 0.868 115.452 114.554 0.051 0.000 2.777 147 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 147 T C 2.229 177.008 174.700 0.132 0.000 1.040 147 T CA 0.492 62.653 62.100 0.103 0.000 1.141 147 T CB -0.166 68.787 68.868 0.143 0.000 0.868 147 T HN 0.149 nan 8.240 nan 0.000 0.444 148 I N 0.762 121.393 120.570 0.101 0.000 2.163 148 I HA -0.147 4.022 4.170 -0.001 0.000 0.243 148 I C 2.121 178.218 176.117 -0.034 0.000 1.085 148 I CA 1.302 62.652 61.300 0.084 0.000 1.347 148 I CB -0.365 37.708 38.000 0.120 0.000 1.044 148 I HN 0.191 nan 8.210 nan 0.000 0.408 149 L N -0.147 121.040 121.223 -0.060 0.000 2.217 149 L HA -0.108 4.231 4.340 -0.001 0.000 0.211 149 L C 2.656 179.465 176.870 -0.101 0.000 1.107 149 L CA 0.941 55.690 54.840 -0.152 0.000 0.783 149 L CB -0.506 41.492 42.059 -0.102 0.000 0.919 149 L HN 0.127 nan 8.230 nan 0.000 0.442 150 R N 0.145 120.639 120.500 -0.010 0.000 2.073 150 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 150 R C 2.287 178.685 176.300 0.164 0.000 1.134 150 R CA 1.242 57.374 56.100 0.054 0.000 0.952 150 R CB -0.453 29.860 30.300 0.021 0.000 0.850 150 R HN 0.290 nan 8.270 nan 0.000 0.433 151 L N 0.269 121.606 121.223 0.190 0.000 2.131 151 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 151 L C 2.558 179.448 176.870 0.034 0.000 1.092 151 L CA 1.016 55.948 54.840 0.154 0.000 0.759 151 L CB -0.513 41.632 42.059 0.145 0.000 0.903 151 L HN 0.267 nan 8.230 nan 0.000 0.435 152 A N -0.123 122.595 122.820 -0.170 0.000 2.070 152 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 152 A C 2.031 179.540 177.584 -0.124 0.000 1.159 152 A CA 1.306 53.102 52.037 -0.402 0.000 0.656 152 A CB -0.370 17.936 19.000 -1.157 0.000 0.800 152 A HN 0.499 nan 8.150 nan 0.000 0.453 153 E N -0.787 119.386 120.200 -0.046 0.000 2.418 153 E HA 0.035 4.384 4.350 -0.001 0.000 0.197 153 E C -0.446 176.188 176.600 0.057 0.000 1.026 153 E CA -0.052 56.357 56.400 0.016 0.000 0.862 153 E CB -0.069 29.649 29.700 0.030 0.000 0.799 153 E HN 0.631 nan 8.360 nan 0.000 0.518 154 I N 1.708 122.321 120.570 0.071 0.000 2.371 154 I HA 0.034 4.203 4.170 -0.001 0.000 0.290 154 I C -1.585 174.583 176.117 0.085 0.000 1.028 154 I CA -2.001 59.342 61.300 0.070 0.000 1.345 154 I CB 1.058 39.088 38.000 0.049 0.000 1.407 154 I HN -0.200 nan 8.210 nan 0.000 0.501 155 P HA -0.211 nan 4.420 nan 0.000 0.216 155 P C 0.537 177.905 177.300 0.113 0.000 1.167 155 P CA 1.552 64.710 63.100 0.097 0.000 0.914 155 P CB -0.049 31.695 31.700 0.074 0.000 0.793 156 N N -0.969 117.775 118.700 0.072 0.000 2.276 156 N HA 0.040 4.779 4.740 -0.001 0.000 0.212 156 N C -0.118 175.401 175.510 0.016 0.000 1.127 156 N CA -0.012 53.060 53.050 0.037 0.000 0.834 156 N CB -0.673 37.821 38.487 0.012 0.000 1.014 156 N HN 0.200 nan 8.380 nan 0.000 0.491 157 I N 1.596 122.206 120.570 0.068 0.000 2.291 157 I HA 0.068 4.237 4.170 -0.001 0.000 0.292 157 I C 1.054 177.293 176.117 0.205 0.000 1.064 157 I CA -0.623 60.735 61.300 0.096 0.000 1.269 157 I CB 1.418 39.493 38.000 0.126 0.000 1.418 157 I HN -0.056 nan 8.210 nan 0.000 0.485 158 V N 2.397 122.297 119.914 -0.023 0.000 3.477 158 V HA 0.682 4.801 4.120 -0.001 0.000 0.297 158 V C 0.536 176.237 176.094 -0.656 0.000 1.433 158 V CA 0.323 62.528 62.300 -0.158 0.000 1.052 158 V CB 0.165 31.688 31.823 -0.501 0.000 0.895 158 V HN 0.757 nan 8.190 nan 0.000 0.438 159 G N -0.945 107.304 108.800 -0.919 0.000 2.488 159 G HA2 0.541 4.501 3.960 -0.001 0.000 0.301 159 G HA3 0.541 4.501 3.960 -0.001 0.000 0.301 159 G C -2.007 172.443 174.900 -0.750 0.000 1.339 159 G CA 0.081 44.369 45.100 -1.354 0.000 0.803 159 G HN 0.817 nan 8.290 nan 0.000 0.482 160 V N -0.249 119.392 119.914 -0.454 0.000 2.808 160 V HA 0.785 4.904 4.120 -0.001 0.000 0.308 160 V C -0.930 175.130 176.094 -0.057 0.000 1.099 160 V CA -0.956 61.285 62.300 -0.100 0.000 0.920 160 V CB 1.886 33.799 31.823 0.150 0.000 1.014 160 V HN 0.863 nan 8.190 nan 0.000 0.425 161 K N 4.684 125.063 120.400 -0.035 0.000 2.263 161 K HA 0.442 4.761 4.320 -0.001 0.000 0.272 161 K C -0.782 175.886 176.600 0.113 0.000 1.033 161 K CA -0.450 55.800 56.287 -0.062 0.000 0.884 161 K CB 1.038 33.353 32.500 -0.309 0.000 1.107 161 K HN 0.666 nan 8.250 nan 0.000 0.460 162 E N 3.752 123.998 120.200 0.076 0.000 2.101 162 E HA 0.257 4.606 4.350 -0.001 0.000 0.260 162 E C -0.585 176.059 176.600 0.074 0.000 0.897 162 E CA -0.185 56.304 56.400 0.148 0.000 0.744 162 E CB 1.622 31.471 29.700 0.247 0.000 1.140 162 E HN 0.751 nan 8.360 nan 0.000 0.419 163 A N 2.844 125.741 122.820 0.129 0.000 2.308 163 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 163 A C 1.794 179.403 177.584 0.041 0.000 1.216 163 A CA 0.659 52.744 52.037 0.081 0.000 0.864 163 A CB -0.028 19.089 19.000 0.195 0.000 0.902 163 A HN 0.515 nan 8.150 nan 0.000 0.499 164 S N -0.717 115.019 115.700 0.060 0.000 2.399 164 S HA 0.134 4.603 4.470 -0.001 0.000 0.231 164 S C 1.755 176.375 174.600 0.032 0.000 1.022 164 S CA 1.411 59.636 58.200 0.041 0.000 0.983 164 S CB -0.769 62.466 63.200 0.057 0.000 0.803 164 S HN 1.870 nan 8.310 nan 0.000 0.480 165 G N 1.646 110.477 108.800 0.052 0.000 2.168 165 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.263 165 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.263 165 G C 0.056 174.997 174.900 0.069 0.000 0.977 165 G CA 0.268 45.404 45.100 0.059 0.000 0.659 165 G HN 0.699 nan 8.290 nan 0.000 0.533 166 N N 1.010 119.755 118.700 0.075 0.000 2.605 166 N HA 0.233 4.972 4.740 -0.001 0.000 0.258 166 N C 1.677 177.237 175.510 0.085 0.000 1.156 166 N CA -0.544 52.545 53.050 0.065 0.000 1.008 166 N CB -0.142 38.378 38.487 0.054 0.000 1.354 166 N HN 0.177 nan 8.380 nan 0.000 0.509 167 I N 1.380 121.998 120.570 0.081 0.000 2.394 167 I HA -0.105 4.064 4.170 -0.001 0.000 0.251 167 I C 2.107 178.245 176.117 0.035 0.000 1.136 167 I CA 0.746 62.096 61.300 0.083 0.000 1.425 167 I CB -1.180 36.869 38.000 0.081 0.000 1.079 167 I HN 0.485 nan 8.210 nan 0.000 0.425 168 G N 0.051 108.868 108.800 0.028 0.000 2.421 168 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.216 168 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.216 168 G C 1.847 176.754 174.900 0.011 0.000 1.171 168 G CA 1.115 46.222 45.100 0.012 0.000 0.775 168 G HN 0.417 nan 8.290 nan 0.000 0.543 169 S N 0.745 116.460 115.700 0.026 0.000 2.368 169 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 169 S C 2.208 176.828 174.600 0.033 0.000 1.030 169 S CA 1.850 60.069 58.200 0.032 0.000 0.999 169 S CB -0.567 62.661 63.200 0.046 0.000 0.844 169 S HN 0.610 nan 8.310 nan 0.000 0.459 170 N N 0.731 119.460 118.700 0.048 0.000 2.104 170 N HA -0.053 4.687 4.740 -0.001 0.000 0.190 170 N C 1.772 177.218 175.510 -0.108 0.000 1.024 170 N CA 1.650 54.713 53.050 0.021 0.000 0.853 170 N CB -0.338 38.203 38.487 0.090 0.000 1.008 170 N HN 0.413 nan 8.380 nan 0.000 0.424 171 I N 1.652 122.161 120.570 -0.101 0.000 2.208 171 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 171 I C 2.131 178.204 176.117 -0.073 0.000 1.097 171 I CA 1.327 62.557 61.300 -0.116 0.000 1.363 171 I CB -0.285 37.668 38.000 -0.079 0.000 1.051 171 I HN 0.205 nan 8.210 nan 0.000 0.413 172 E N 0.431 120.610 120.200 -0.036 0.000 2.110 172 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 172 E C 2.138 178.733 176.600 -0.009 0.000 0.988 172 E CA 1.181 57.570 56.400 -0.018 0.000 0.804 172 E CB -0.236 29.462 29.700 -0.004 0.000 0.745 172 E HN 0.334 nan 8.360 nan 0.000 0.458 173 L N 1.288 122.512 121.223 0.001 0.000 2.017 173 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 173 L C 2.136 179.025 176.870 0.031 0.000 1.073 173 L CA 1.466 56.327 54.840 0.034 0.000 0.745 173 L CB -0.327 41.778 42.059 0.077 0.000 0.894 173 L HN 0.063 nan 8.230 nan 0.000 0.432 174 I N 0.087 120.636 120.570 -0.035 0.000 2.208 174 I HA -0.332 3.837 4.170 -0.001 0.000 0.245 174 I C 1.903 178.012 176.117 -0.014 0.000 1.097 174 I CA 1.415 62.682 61.300 -0.055 0.000 1.363 174 I CB -0.504 37.367 38.000 -0.216 0.000 1.051 174 I HN 0.387 nan 8.210 nan 0.000 0.413 175 N N 0.374 119.057 118.700 -0.029 0.000 2.331 175 N HA -0.107 4.633 4.740 -0.001 0.000 0.180 175 N C 1.851 177.364 175.510 0.004 0.000 1.019 175 N CA 0.886 53.926 53.050 -0.016 0.000 0.881 175 N CB -0.142 38.329 38.487 -0.026 0.000 0.972 175 N HN 0.157 nan 8.380 nan 0.000 0.435 176 R N 0.609 121.114 120.500 0.009 0.000 2.223 176 R HA 0.326 4.665 4.340 -0.001 0.000 0.198 176 R C 0.204 176.511 176.300 0.011 0.000 0.984 176 R CA -0.069 56.034 56.100 0.005 0.000 1.018 176 R CB -0.448 29.850 30.300 -0.003 0.000 0.945 176 R HN 0.084 nan 8.270 nan 0.000 0.479 177 A N 3.023 125.872 122.820 0.049 0.000 2.540 177 A HA 0.249 4.568 4.320 -0.001 0.000 0.239 177 A C -1.966 175.665 177.584 0.079 0.000 1.061 177 A CA -0.930 51.154 52.037 0.077 0.000 0.758 177 A CB -0.461 18.700 19.000 0.268 0.000 0.991 177 A HN 0.045 nan 8.150 nan 0.000 0.502 178 P HA 0.086 nan 4.420 nan 0.000 0.270 178 P C -0.126 177.256 177.300 0.137 0.000 1.223 178 P CA -0.386 62.749 63.100 0.059 0.000 0.785 178 P CB 0.348 32.056 31.700 0.014 0.000 0.923 179 E N 0.474 120.738 120.200 0.107 0.000 2.558 179 E HA 0.157 4.506 4.350 -0.001 0.000 0.255 179 E C 1.043 177.726 176.600 0.139 0.000 0.968 179 E CA 0.877 57.347 56.400 0.116 0.000 0.939 179 E CB -0.725 29.020 29.700 0.076 0.000 0.921 179 E HN 0.778 nan 8.360 nan 0.000 0.477 180 G N 3.956 112.841 108.800 0.142 0.000 2.217 180 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.246 180 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.246 180 G C -0.076 174.948 174.900 0.206 0.000 0.990 180 G CA 0.066 45.249 45.100 0.139 0.000 0.627 180 G HN 0.565 nan 8.290 nan 0.000 0.522 181 F N 2.210 122.193 119.950 0.055 0.000 2.421 181 F HA 0.630 5.155 4.527 -0.002 0.000 0.358 181 F C 0.658 176.421 175.800 -0.062 0.000 1.115 181 F CA -0.729 57.290 58.000 0.033 0.000 1.160 181 F CB 1.325 40.356 39.000 0.052 0.000 1.123 181 F HN 0.082 nan 8.300 nan 0.000 0.508 182 V N 7.734 127.331 119.914 -0.527 0.000 2.530 182 V HA 0.363 4.483 4.120 -0.001 0.000 0.282 182 V C -0.800 175.126 176.094 -0.280 0.000 1.048 182 V CA -0.258 61.714 62.300 -0.548 0.000 0.997 182 V CB 1.342 32.875 31.823 -0.483 0.000 0.987 182 V HN 0.525 nan 8.190 nan 0.000 0.477 183 V N 8.303 128.345 119.914 0.214 0.000 2.350 183 V HA 0.489 4.608 4.120 -0.001 0.000 0.285 183 V C -0.229 176.139 176.094 0.456 0.000 1.014 183 V CA -0.454 62.040 62.300 0.323 0.000 0.831 183 V CB 1.290 33.330 31.823 0.361 0.000 1.000 183 V HN 0.670 nan 8.190 nan 0.000 0.433 184 L N 3.273 124.645 121.223 0.248 0.000 2.365 184 L HA 0.587 4.926 4.340 -0.001 0.000 0.273 184 L C 0.418 177.056 176.870 -0.388 0.000 1.000 184 L CA -0.419 54.438 54.840 0.029 0.000 0.819 184 L CB 2.225 44.222 42.059 -0.102 0.000 1.284 184 L HN 0.631 nan 8.230 nan 0.000 0.418 185 S N 0.903 116.038 115.700 -0.943 0.000 2.564 185 S HA 0.372 4.841 4.470 -0.001 0.000 0.278 185 S C 0.779 175.086 174.600 -0.487 0.000 1.333 185 S CA 0.034 57.517 58.200 -1.195 0.000 1.048 185 S CB 1.035 63.507 63.200 -1.213 0.000 0.900 185 S HN 0.809 nan 8.310 nan 0.000 0.505 186 G N 2.302 110.904 108.800 -0.331 0.000 3.651 186 G HA2 0.233 4.192 3.960 -0.001 0.000 0.279 186 G HA3 0.233 4.192 3.960 -0.001 0.000 0.279 186 G C -0.559 174.269 174.900 -0.119 0.000 1.024 186 G CA -0.311 44.685 45.100 -0.175 0.000 0.813 186 G HN 0.694 nan 8.290 nan 0.000 0.518 187 D N -0.096 120.205 120.400 -0.164 0.000 2.421 187 D HA 0.222 4.862 4.640 -0.001 0.000 0.254 187 D C 0.564 176.760 176.300 -0.173 0.000 1.238 187 D CA -0.577 53.352 54.000 -0.119 0.000 0.919 187 D CB 1.194 41.961 40.800 -0.055 0.000 1.152 187 D HN -0.146 nan 8.370 nan 0.000 0.552 188 D N 1.489 121.734 120.400 -0.259 0.000 2.190 188 D HA -0.192 4.447 4.640 -0.001 0.000 0.200 188 D C 1.361 177.190 176.300 -0.786 0.000 0.992 188 D CA 0.994 54.689 54.000 -0.509 0.000 0.854 188 D CB 0.140 40.580 40.800 -0.600 0.000 0.936 188 D HN 0.628 nan 8.370 nan 0.000 0.462 189 H N -0.170 118.660 119.070 -0.400 0.000 2.421 189 H HA -0.049 4.506 4.556 -0.002 0.000 0.298 189 H C 1.658 176.922 175.328 -0.107 0.000 1.087 189 H CA 1.698 57.616 56.048 -0.217 0.000 1.330 189 H CB 0.115 29.849 29.762 -0.047 0.000 1.388 189 H HN 0.274 nan 8.280 nan 0.000 0.526 190 T N -3.178 111.389 114.554 0.021 0.000 3.200 190 T HA 0.536 4.885 4.350 -0.001 0.000 0.284 190 T C 1.835 176.572 174.700 0.062 0.000 1.009 190 T CA 0.307 62.447 62.100 0.067 0.000 0.907 190 T CB 0.307 69.235 68.868 0.101 0.000 1.120 190 T HN 0.225 nan 8.240 nan 0.000 0.534 191 A N 1.913 124.721 122.820 -0.020 0.000 1.883 191 A HA 0.052 4.371 4.320 -0.001 0.000 0.217 191 A C 2.115 179.746 177.584 0.078 0.000 1.186 191 A CA 1.680 53.722 52.037 0.008 0.000 0.624 191 A CB -0.857 18.175 19.000 0.053 0.000 0.822 191 A HN 0.508 nan 8.150 nan 0.000 0.444 192 L N 0.769 122.030 121.223 0.063 0.000 1.956 192 L HA -0.100 4.239 4.340 -0.001 0.000 0.216 192 L C -0.568 176.353 176.870 0.084 0.000 1.073 192 L CA 2.911 57.787 54.840 0.060 0.000 0.762 192 L CB -1.185 40.915 42.059 0.069 0.000 0.889 192 L HN 0.239 nan 8.230 nan 0.000 0.433 193 P HA -0.209 nan 4.420 nan 0.000 0.218 193 P C 1.865 179.232 177.300 0.111 0.000 1.149 193 P CA 1.439 64.589 63.100 0.084 0.000 0.817 193 P CB -0.371 31.377 31.700 0.079 0.000 0.785 194 F N 0.592 120.542 119.950 -0.001 0.000 2.091 194 F HA -0.186 4.342 4.527 0.001 0.000 0.299 194 F C 2.458 178.245 175.800 -0.023 0.000 1.103 194 F CA 1.878 59.876 58.000 -0.004 0.000 1.228 194 F CB -0.697 38.306 39.000 0.005 0.000 0.984 194 F HN -0.270 nan 8.300 nan 0.000 0.477 195 M N -0.418 119.344 119.600 0.269 0.000 2.132 195 M HA -0.190 4.289 4.480 -0.001 0.000 0.263 195 M C 2.200 178.505 176.300 0.008 0.000 1.065 195 M CA 1.451 56.824 55.300 0.122 0.000 1.122 195 M CB -0.562 32.094 32.600 0.093 0.000 1.365 195 M HN 0.189 nan 8.290 nan 0.000 0.411 196 L N -0.785 120.445 121.223 0.011 0.000 2.191 196 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 196 L C 1.954 178.797 176.870 -0.045 0.000 1.103 196 L CA 0.672 55.503 54.840 -0.015 0.000 0.769 196 L CB -0.640 41.417 42.059 -0.002 0.000 0.908 196 L HN 0.422 nan 8.230 nan 0.000 0.438 197 C N 0.191 119.448 119.300 -0.072 0.000 2.613 197 C HA 0.375 4.834 4.460 -0.001 0.000 0.273 197 C C 1.686 176.578 174.990 -0.164 0.000 1.304 197 C CA 0.366 59.317 59.018 -0.111 0.000 1.702 197 C CB -1.070 26.596 27.740 -0.123 0.000 1.792 197 C HN 0.826 nan 8.230 nan 0.000 0.588 198 G N -0.015 108.682 108.800 -0.172 0.000 2.205 198 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.180 198 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.180 198 G C 0.345 175.046 174.900 -0.332 0.000 1.004 198 G CA -0.206 44.765 45.100 -0.215 0.000 0.670 198 G HN 0.733 nan 8.290 nan 0.000 0.496 199 G N -0.836 107.782 108.800 -0.304 0.000 2.544 199 G HA2 0.456 4.415 3.960 -0.001 0.000 0.242 199 G HA3 0.456 4.415 3.960 -0.001 0.000 0.242 199 G C 0.434 175.290 174.900 -0.072 0.000 1.247 199 G CA 0.229 45.227 45.100 -0.171 0.000 0.840 199 G HN 0.411 nan 8.290 nan 0.000 0.578 200 H N -0.101 119.080 119.070 0.185 0.000 2.544 200 H HA 0.357 4.912 4.556 -0.001 0.000 0.269 200 H C 1.459 176.832 175.328 0.075 0.000 0.970 200 H CA 1.070 57.174 56.048 0.094 0.000 1.219 200 H CB 0.677 30.470 29.762 0.052 0.000 1.421 200 H HN 0.868 nan 8.280 nan 0.000 0.555 201 G N -1.000 107.915 108.800 0.193 0.000 2.333 201 G HA2 0.331 4.290 3.960 -0.001 0.000 0.288 201 G HA3 0.331 4.290 3.960 -0.001 0.000 0.288 201 G C -1.895 173.024 174.900 0.032 0.000 1.286 201 G CA -0.403 44.756 45.100 0.098 0.000 0.865 201 G HN 0.035 nan 8.290 nan 0.000 0.506 202 V N 0.315 120.235 119.914 0.011 0.000 2.733 202 V HA 0.501 4.620 4.120 -0.001 0.000 0.306 202 V C -0.319 175.730 176.094 -0.076 0.000 1.084 202 V CA -0.497 61.775 62.300 -0.046 0.000 0.905 202 V CB 1.834 33.740 31.823 0.138 0.000 1.010 202 V HN 0.726 nan 8.190 nan 0.000 0.424 203 I N 3.603 124.071 120.570 -0.171 0.000 2.291 203 I HA 0.404 4.573 4.170 -0.001 0.000 0.292 203 I C 0.310 176.303 176.117 -0.207 0.000 1.064 203 I CA 0.324 61.504 61.300 -0.200 0.000 1.269 203 I CB 1.353 39.193 38.000 -0.267 0.000 1.418 203 I HN 0.725 nan 8.210 nan 0.000 0.485 204 T N 4.908 119.320 114.554 -0.237 0.000 2.824 204 T HA 0.375 4.724 4.350 -0.001 0.000 0.282 204 T C 0.754 175.264 174.700 -0.318 0.000 0.993 204 T CA -0.606 61.280 62.100 -0.358 0.000 0.967 204 T CB 1.710 70.121 68.868 -0.762 0.000 0.960 204 T HN 0.228 nan 8.240 nan 0.000 0.441 205 V N 4.515 124.285 119.914 -0.240 0.000 2.446 205 V HA 0.115 4.234 4.120 -0.001 0.000 0.244 205 V C 2.928 178.892 176.094 -0.217 0.000 1.039 205 V CA 1.714 63.905 62.300 -0.182 0.000 1.045 205 V CB -1.036 30.717 31.823 -0.117 0.000 0.681 205 V HN 1.005 nan 8.190 nan 0.000 0.459 206 A N 0.546 123.207 122.820 -0.266 0.000 1.940 206 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 206 A C 2.392 179.854 177.584 -0.203 0.000 1.176 206 A CA 2.055 53.993 52.037 -0.165 0.000 0.631 206 A CB -0.745 18.276 19.000 0.035 0.000 0.814 206 A HN 0.584 nan 8.150 nan 0.000 0.446 207 A N 0.245 122.798 122.820 -0.445 0.000 2.076 207 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 207 A C 1.868 179.476 177.584 0.039 0.000 1.160 207 A CA 1.538 53.454 52.037 -0.202 0.000 0.653 207 A CB -0.719 18.136 19.000 -0.242 0.000 0.801 207 A HN 0.633 nan 8.150 nan 0.000 0.455 208 N N 0.215 118.934 118.700 0.031 0.000 2.137 208 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 208 N C 1.724 177.377 175.510 0.238 0.000 1.017 208 N CA 1.654 54.816 53.050 0.187 0.000 0.859 208 N CB -0.222 38.312 38.487 0.079 0.000 1.002 208 N HN 0.551 nan 8.380 nan 0.000 0.428 209 A N -0.413 122.487 122.820 0.133 0.000 2.115 209 A HA 0.488 4.807 4.320 -0.001 0.000 0.211 209 A C 1.004 178.684 177.584 0.160 0.000 1.169 209 A CA 0.711 52.844 52.037 0.159 0.000 0.787 209 A CB 0.459 19.512 19.000 0.087 0.000 0.858 209 A HN 0.199 nan 8.150 nan 0.000 0.474 210 A N -0.189 122.676 122.820 0.076 0.000 3.409 210 A HA 0.561 4.880 4.320 -0.001 0.000 0.282 210 A C -1.911 175.657 177.584 -0.026 0.000 1.064 210 A CA -0.661 51.400 52.037 0.040 0.000 0.889 210 A CB 0.398 19.445 19.000 0.078 0.000 1.251 210 A HN 0.104 nan 8.150 nan 0.000 0.538 211 P HA -0.197 nan 4.420 nan 0.000 0.216 211 P C 1.436 178.658 177.300 -0.130 0.000 1.153 211 P CA 1.223 64.176 63.100 -0.244 0.000 0.848 211 P CB 0.328 31.580 31.700 -0.747 0.000 0.787 212 K N -0.465 119.826 120.400 -0.183 0.000 2.025 212 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 212 K C 2.163 178.745 176.600 -0.031 0.000 1.049 212 K CA 0.905 57.131 56.287 -0.103 0.000 0.933 212 K CB -0.639 31.801 32.500 -0.101 0.000 0.714 212 K HN -0.083 nan 8.250 nan 0.000 0.438 213 L N 0.776 121.996 121.223 -0.006 0.000 2.017 213 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 213 L C 2.021 178.910 176.870 0.031 0.000 1.073 213 L CA 1.645 56.493 54.840 0.013 0.000 0.745 213 L CB -0.769 41.306 42.059 0.026 0.000 0.894 213 L HN 0.204 nan 8.230 nan 0.000 0.432 214 F N 0.160 120.101 119.950 -0.016 0.000 2.134 214 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 214 F C 2.330 178.131 175.800 0.003 0.000 1.097 214 F CA 1.564 59.575 58.000 0.018 0.000 1.264 214 F CB -0.503 38.517 39.000 0.033 0.000 1.001 214 F HN 0.177 nan 8.300 nan 0.000 0.479 215 A N -0.360 122.513 122.820 0.088 0.000 1.930 215 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 215 A C 1.927 179.479 177.584 -0.053 0.000 1.175 215 A CA 1.861 53.912 52.037 0.023 0.000 0.627 215 A CB -0.847 18.171 19.000 0.030 0.000 0.815 215 A HN 0.378 nan 8.150 nan 0.000 0.443 216 D N -0.748 119.617 120.400 -0.057 0.000 2.117 216 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 216 D C 1.891 178.133 176.300 -0.098 0.000 0.987 216 D CA 1.202 55.165 54.000 -0.063 0.000 0.829 216 D CB -0.351 40.421 40.800 -0.047 0.000 0.961 216 D HN 0.337 nan 8.370 nan 0.000 0.460 217 M N 0.522 120.027 119.600 -0.159 0.000 2.086 217 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 217 M C 2.038 178.210 176.300 -0.214 0.000 1.067 217 M CA 1.327 56.506 55.300 -0.201 0.000 1.116 217 M CB -0.736 31.687 32.600 -0.295 0.000 1.348 217 M HN 0.091 nan 8.290 nan 0.000 0.407 218 C N -0.100 119.029 119.300 -0.285 0.000 2.429 218 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 218 C C 2.856 177.794 174.990 -0.088 0.000 1.262 218 C CA 1.164 60.071 59.018 -0.185 0.000 1.733 218 C CB -1.278 26.376 27.740 -0.143 0.000 2.010 218 C HN 0.599 nan 8.230 nan 0.000 0.483 219 R N 1.057 121.514 120.500 -0.072 0.000 2.091 219 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 219 R C 2.257 178.534 176.300 -0.038 0.000 1.136 219 R CA 1.811 57.887 56.100 -0.040 0.000 0.959 219 R CB -0.406 29.874 30.300 -0.033 0.000 0.856 219 R HN 0.500 nan 8.270 nan 0.000 0.437 220 A N 0.610 123.401 122.820 -0.049 0.000 1.877 220 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 220 A C 2.354 179.918 177.584 -0.034 0.000 1.186 220 A CA 1.714 53.727 52.037 -0.039 0.000 0.620 220 A CB -0.832 18.143 19.000 -0.042 0.000 0.822 220 A HN 0.540 nan 8.150 nan 0.000 0.443 221 A N -0.322 122.472 122.820 -0.045 0.000 1.902 221 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 221 A C 2.149 179.720 177.584 -0.022 0.000 1.181 221 A CA 1.558 53.575 52.037 -0.032 0.000 0.623 221 A CB -0.615 18.363 19.000 -0.038 0.000 0.818 221 A HN 0.473 nan 8.150 nan 0.000 0.443 222 L N -1.135 120.075 121.223 -0.021 0.000 2.217 222 L HA -0.155 4.184 4.340 -0.001 0.000 0.211 222 L C 2.499 179.362 176.870 -0.012 0.000 1.107 222 L CA 1.058 55.891 54.840 -0.013 0.000 0.783 222 L CB -0.361 41.698 42.059 -0.001 0.000 0.919 222 L HN 0.456 nan 8.230 nan 0.000 0.442 223 Q N -0.196 119.596 119.800 -0.013 0.000 2.444 223 Q HA 0.082 4.422 4.340 -0.001 0.000 0.206 223 Q C 1.303 177.296 176.000 -0.012 0.000 0.948 223 Q CA 0.509 56.306 55.803 -0.011 0.000 0.946 223 Q CB 0.401 29.132 28.738 -0.010 0.000 1.027 223 Q HN 0.556 nan 8.270 nan 0.000 0.513 224 G N 1.873 110.664 108.800 -0.015 0.000 2.160 224 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.251 224 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.251 224 G C -0.287 174.606 174.900 -0.012 0.000 1.008 224 G CA 0.283 45.374 45.100 -0.014 0.000 0.724 224 G HN 0.362 nan 8.290 nan 0.000 0.514 225 D N 0.376 120.767 120.400 -0.014 0.000 2.470 225 D HA 0.348 4.987 4.640 -0.001 0.000 0.226 225 D C 1.826 178.119 176.300 -0.013 0.000 1.196 225 D CA -0.458 53.535 54.000 -0.013 0.000 0.979 225 D CB -0.302 40.489 40.800 -0.014 0.000 1.059 225 D HN 0.354 nan 8.370 nan 0.000 0.515 226 I N 2.062 122.627 120.570 -0.009 0.000 2.202 226 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 226 I C 2.379 178.493 176.117 -0.005 0.000 1.091 226 I CA 0.906 62.202 61.300 -0.006 0.000 1.368 226 I CB -0.090 37.908 38.000 -0.004 0.000 1.058 226 I HN 0.352 nan 8.210 nan 0.000 0.410 227 A N 0.754 123.571 122.820 -0.005 0.000 1.877 227 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 227 A C 2.254 179.834 177.584 -0.007 0.000 1.186 227 A CA 1.609 53.643 52.037 -0.004 0.000 0.620 227 A CB -0.821 18.177 19.000 -0.004 0.000 0.822 227 A HN 0.376 nan 8.150 nan 0.000 0.443 228 L N -0.295 120.921 121.223 -0.011 0.000 2.056 228 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 228 L C 2.682 179.540 176.870 -0.021 0.000 1.078 228 L CA 2.166 56.997 54.840 -0.015 0.000 0.749 228 L CB -0.870 41.178 42.059 -0.018 0.000 0.901 228 L HN 0.342 nan 8.230 nan 0.000 0.433 229 A N -0.450 122.356 122.820 -0.022 0.000 1.902 229 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 229 A C 2.421 179.996 177.584 -0.015 0.000 1.181 229 A CA 1.770 53.789 52.037 -0.029 0.000 0.623 229 A CB -0.548 18.436 19.000 -0.027 0.000 0.818 229 A HN 0.495 nan 8.150 nan 0.000 0.443 230 R N -0.913 119.585 120.500 -0.003 0.000 2.083 230 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 230 R C 2.300 178.604 176.300 0.006 0.000 1.137 230 R CA 1.657 57.763 56.100 0.010 0.000 0.951 230 R CB -0.257 30.049 30.300 0.011 0.000 0.851 230 R HN 0.595 nan 8.270 nan 0.000 0.434 231 E N 1.037 121.236 120.200 -0.003 0.000 2.072 231 E HA -0.091 4.259 4.350 -0.001 0.000 0.190 231 E C 1.889 178.480 176.600 -0.015 0.000 0.982 231 E CA 1.117 57.513 56.400 -0.007 0.000 0.803 231 E CB -0.149 29.546 29.700 -0.008 0.000 0.755 231 E HN 0.250 nan 8.360 nan 0.000 0.453 232 L N 0.797 122.006 121.223 -0.023 0.000 2.056 232 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 232 L C 2.607 179.456 176.870 -0.036 0.000 1.078 232 L CA 1.334 56.154 54.840 -0.034 0.000 0.749 232 L CB -0.722 41.308 42.059 -0.049 0.000 0.901 232 L HN 0.292 nan 8.230 nan 0.000 0.433 233 N N 0.483 119.173 118.700 -0.016 0.000 2.069 233 N HA -0.273 4.467 4.740 -0.001 0.000 0.191 233 N C 1.554 177.063 175.510 -0.003 0.000 1.031 233 N CA 2.053 55.123 53.050 0.033 0.000 0.852 233 N CB -0.001 38.538 38.487 0.087 0.000 1.018 233 N HN 0.277 nan 8.380 nan 0.000 0.423 234 D N 0.409 120.808 120.400 -0.001 0.000 2.149 234 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 234 D C 2.054 178.317 176.300 -0.062 0.000 0.990 234 D CA 1.069 55.059 54.000 -0.016 0.000 0.839 234 D CB -0.009 40.791 40.800 0.001 0.000 0.948 234 D HN 0.234 nan 8.370 nan 0.000 0.460 235 R N -0.614 119.850 120.500 -0.061 0.000 2.152 235 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 235 R C 2.127 178.350 176.300 -0.127 0.000 1.117 235 R CA 0.658 56.717 56.100 -0.068 0.000 0.981 235 R CB -0.142 30.132 30.300 -0.043 0.000 0.870 235 R HN 0.317 nan 8.270 nan 0.000 0.451 236 L N 0.016 121.106 121.223 -0.222 0.000 2.446 236 L HA 0.024 4.363 4.340 -0.001 0.000 0.219 236 L C 2.025 178.413 176.870 -0.804 0.000 1.116 236 L CA 0.225 54.810 54.840 -0.426 0.000 0.844 236 L CB -0.043 41.772 42.059 -0.407 0.000 0.970 236 L HN 0.125 nan 8.230 nan 0.000 0.457 237 I N 0.672 120.888 120.570 -0.590 0.000 2.194 237 I HA -0.241 3.928 4.170 -0.001 0.000 0.246 237 I C -0.373 175.641 176.117 -0.172 0.000 1.093 237 I CA 1.550 62.611 61.300 -0.397 0.000 1.355 237 I CB -1.264 36.701 38.000 -0.058 0.000 1.046 237 I HN 0.229 nan 8.210 nan 0.000 0.413 238 P HA -0.160 nan 4.420 nan 0.000 0.216 238 P C 1.798 179.091 177.300 -0.012 0.000 1.150 238 P CA 1.550 64.633 63.100 -0.028 0.000 0.837 238 P CB -0.011 31.675 31.700 -0.023 0.000 0.786 239 I N -2.267 118.258 120.570 -0.075 0.000 2.202 239 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 239 I C 2.227 178.409 176.117 0.109 0.000 1.091 239 I CA 1.382 62.681 61.300 -0.002 0.000 1.368 239 I CB -0.878 37.117 38.000 -0.007 0.000 1.058 239 I HN -0.077 nan 8.210 nan 0.000 0.410 240 Y N 0.890 121.197 120.300 0.012 0.000 2.139 240 Y HA -0.293 4.256 4.550 -0.001 0.000 0.282 240 Y C 2.192 178.107 175.900 0.025 0.000 1.179 240 Y CA 0.947 58.993 58.100 -0.091 0.000 1.161 240 Y CB -1.282 37.081 38.460 -0.161 0.000 0.970 240 Y HN 0.265 nan 8.280 nan 0.000 0.511 241 D N -1.441 119.135 120.400 0.293 0.000 2.349 241 D HA -0.006 4.634 4.640 -0.001 0.000 0.224 241 D C 1.699 178.118 176.300 0.198 0.000 1.029 241 D CA 1.251 55.433 54.000 0.304 0.000 0.879 241 D CB -0.114 40.822 40.800 0.227 0.000 0.906 241 D HN 0.519 nan 8.370 nan 0.000 0.528 242 T N -3.519 111.120 114.554 0.142 0.000 2.975 242 T HA 0.110 4.459 4.350 -0.001 0.000 0.257 242 T C 1.674 176.396 174.700 0.037 0.000 1.003 242 T CA -0.265 61.886 62.100 0.084 0.000 0.932 242 T CB 0.154 69.053 68.868 0.050 0.000 1.087 242 T HN -0.163 nan 8.240 nan 0.000 0.512 243 M N 0.918 120.523 119.600 0.008 0.000 2.374 243 M HA 0.271 4.750 4.480 -0.001 0.000 0.264 243 M C 0.329 176.338 176.300 -0.486 0.000 1.067 243 M CA 0.850 56.013 55.300 -0.228 0.000 1.103 243 M CB -1.123 31.296 32.600 -0.301 0.000 1.402 243 M HN 0.310 nan 8.290 nan 0.000 0.444 244 F N -1.072 118.912 119.950 0.057 0.000 2.735 244 F HA 0.113 4.639 4.527 -0.001 0.000 0.304 244 F C 1.946 177.776 175.800 0.049 0.000 1.119 244 F CA -0.564 57.469 58.000 0.054 0.000 1.280 244 F CB -0.810 38.233 39.000 0.072 0.000 0.994 244 F HN 0.240 nan 8.300 nan 0.000 0.520 245 C N -1.295 118.083 119.300 0.130 0.000 2.432 245 C HA 0.068 4.527 4.460 -0.001 0.000 0.280 245 C C 0.860 175.885 174.990 0.058 0.000 1.353 245 C CA 0.355 59.425 59.018 0.088 0.000 1.766 245 C CB -1.078 26.686 27.740 0.040 0.000 1.924 245 C HN 0.416 nan 8.230 nan 0.000 0.509 246 E N 0.007 120.233 120.200 0.044 0.000 2.410 246 E HA 0.455 4.804 4.350 -0.001 0.000 0.269 246 E C -2.903 173.733 176.600 0.060 0.000 0.937 246 E CA -2.183 54.239 56.400 0.036 0.000 0.793 246 E CB 1.187 30.884 29.700 -0.005 0.000 1.314 246 E HN -0.033 nan 8.360 nan 0.000 0.447 247 P HA -0.021 nan 4.420 nan 0.000 0.267 247 P C -0.654 176.678 177.300 0.053 0.000 1.205 247 P CA 0.181 63.336 63.100 0.091 0.000 0.765 247 P CB 0.669 32.408 31.700 0.064 0.000 0.828 248 S N 4.236 119.984 115.700 0.081 0.000 2.562 248 S HA 0.199 4.668 4.470 -0.001 0.000 0.281 248 S C -1.557 173.045 174.600 0.005 0.000 1.333 248 S CA -1.017 57.163 58.200 -0.033 0.000 1.052 248 S CB -0.207 62.965 63.200 -0.047 0.000 0.884 248 S HN 0.335 nan 8.310 nan 0.000 0.506 249 P HA 0.305 nan 4.420 nan 0.000 0.254 249 P C 0.655 177.927 177.300 -0.047 0.000 1.620 249 P CA -0.142 62.918 63.100 -0.067 0.000 1.050 249 P CB -0.035 31.636 31.700 -0.048 0.000 1.539 250 A N 1.493 124.297 122.820 -0.027 0.000 1.892 250 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 250 A C 2.326 179.924 177.584 0.024 0.000 1.188 250 A CA 2.321 54.360 52.037 0.003 0.000 0.631 250 A CB -1.329 17.671 19.000 -0.000 0.000 0.822 250 A HN 0.304 nan 8.150 nan 0.000 0.447 251 A N -0.245 122.560 122.820 -0.025 0.000 1.873 251 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 251 A C 0.348 177.952 177.584 0.034 0.000 1.186 251 A CA 1.569 53.609 52.037 0.005 0.000 0.616 251 A CB -1.453 17.511 19.000 -0.061 0.000 0.823 251 A HN 0.495 nan 8.150 nan 0.000 0.442 252 P HA -0.139 nan 4.420 nan 0.000 0.218 252 P C 1.101 178.402 177.300 0.002 0.000 1.149 252 P CA 1.365 64.444 63.100 -0.036 0.000 0.817 252 P CB -0.096 31.545 31.700 -0.098 0.000 0.785 253 K N -1.545 118.857 120.400 0.004 0.000 2.057 253 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 253 K C 2.113 178.706 176.600 -0.011 0.000 1.050 253 K CA 1.242 57.522 56.287 -0.012 0.000 0.935 253 K CB -0.533 31.959 32.500 -0.013 0.000 0.715 253 K HN 0.119 nan 8.250 nan 0.000 0.439 254 W N 1.384 122.629 121.300 -0.091 0.000 2.381 254 W HA -0.165 4.494 4.660 -0.002 0.000 0.301 254 W C 2.104 178.577 176.519 -0.077 0.000 1.205 254 W CA 1.874 59.165 57.345 -0.090 0.000 1.285 254 W CB -0.192 29.222 29.460 -0.077 0.000 1.133 254 W HN 0.075 nan 8.180 nan 0.000 0.521 255 A N -0.187 122.727 122.820 0.157 0.000 1.873 255 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 255 A C 1.968 179.455 177.584 -0.161 0.000 1.193 255 A CA 2.632 54.690 52.037 0.035 0.000 0.629 255 A CB -1.306 17.751 19.000 0.095 0.000 0.826 255 A HN 0.168 nan 8.150 nan 0.000 0.447 256 V N 0.913 120.747 119.914 -0.133 0.000 2.515 256 V HA -0.217 3.903 4.120 -0.001 0.000 0.250 256 V C 2.958 178.861 176.094 -0.318 0.000 1.058 256 V CA 2.245 64.431 62.300 -0.188 0.000 1.064 256 V CB -0.857 30.902 31.823 -0.108 0.000 0.675 256 V HN 0.847 nan 8.190 nan 0.000 0.461 257 S N 1.207 116.676 115.700 -0.385 0.000 2.383 257 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 257 S C 2.091 176.354 174.600 -0.563 0.000 1.026 257 S CA 1.211 59.131 58.200 -0.467 0.000 0.981 257 S CB -0.427 62.482 63.200 -0.486 0.000 0.818 257 S HN 0.545 nan 8.310 nan 0.000 0.472 258 A N 1.769 124.131 122.820 -0.764 0.000 2.019 258 A HA 0.214 4.534 4.320 -0.001 0.000 0.219 258 A C 2.186 179.549 177.584 -0.367 0.000 1.164 258 A CA 1.188 52.827 52.037 -0.664 0.000 0.644 258 A CB -0.752 17.765 19.000 -0.805 0.000 0.805 258 A HN 0.600 nan 8.150 nan 0.000 0.449 259 L N -1.380 119.646 121.223 -0.329 0.000 2.599 259 L HA 0.162 4.501 4.340 -0.001 0.000 0.230 259 L C 1.609 178.287 176.870 -0.320 0.000 1.141 259 L CA 0.541 55.215 54.840 -0.278 0.000 0.877 259 L CB -0.346 41.544 42.059 -0.281 0.000 1.009 259 L HN 0.582 nan 8.230 nan 0.000 0.447 260 G N 0.747 109.353 108.800 -0.324 0.000 2.132 260 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.234 260 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.234 260 G C 0.844 175.553 174.900 -0.318 0.000 0.989 260 G CA 0.135 45.063 45.100 -0.287 0.000 0.676 260 G HN 0.437 nan 8.290 nan 0.000 0.522 261 R N -0.935 119.342 120.500 -0.372 0.000 2.446 261 R HA 0.449 4.788 4.340 -0.001 0.000 0.254 261 R C 1.168 177.283 176.300 -0.309 0.000 0.918 261 R CA 0.775 56.638 56.100 -0.394 0.000 1.069 261 R CB 0.479 30.419 30.300 -0.600 0.000 1.194 261 R HN 0.931 nan 8.270 nan 0.000 0.534 262 C N -1.730 117.404 119.300 -0.278 0.000 3.276 262 C HA 0.577 5.036 4.460 -0.001 0.000 0.370 262 C C -1.343 173.512 174.990 -0.224 0.000 1.624 262 C CA -1.113 57.768 59.018 -0.228 0.000 1.179 262 C CB 1.673 29.303 27.740 -0.183 0.000 1.909 262 C HN -0.027 nan 8.230 nan 0.000 0.434 263 E N 0.741 120.827 120.200 -0.190 0.000 2.249 263 E HA 0.477 4.826 4.350 -0.001 0.000 0.263 263 E C -2.284 174.112 176.600 -0.340 0.000 0.950 263 E CA -1.998 54.229 56.400 -0.289 0.000 0.827 263 E CB 1.276 30.814 29.700 -0.271 0.000 1.220 263 E HN 0.494 nan 8.360 nan 0.000 0.411 264 P HA 0.032 nan 4.420 nan 0.000 0.249 264 P C -0.298 176.916 177.300 -0.143 0.000 1.229 264 P CA 0.335 63.321 63.100 -0.190 0.000 0.788 264 P CB 0.086 31.799 31.700 0.020 0.000 1.072 265 H N 0.493 119.578 119.070 0.025 0.000 2.964 265 H HA 0.195 4.750 4.556 -0.001 0.000 0.328 265 H C 0.799 176.132 175.328 0.008 0.000 1.030 265 H CA -0.051 56.009 56.048 0.019 0.000 1.445 265 H CB 0.544 30.312 29.762 0.010 0.000 1.449 265 H HN -0.038 nan 8.280 nan 0.000 0.581 266 V N 1.167 121.157 119.914 0.126 0.000 3.126 266 V HA 0.619 4.738 4.120 -0.001 0.000 0.314 266 V C 0.131 176.254 176.094 0.050 0.000 1.138 266 V CA -1.388 60.950 62.300 0.064 0.000 1.034 266 V CB 2.458 34.304 31.823 0.039 0.000 1.075 266 V HN 0.608 nan 8.190 nan 0.000 0.442 267 R N 1.219 121.735 120.500 0.027 0.000 2.428 267 R HA 0.632 4.971 4.340 -0.001 0.000 0.294 267 R C -0.651 175.657 176.300 0.013 0.000 1.000 267 R CA -0.761 55.349 56.100 0.016 0.000 0.960 267 R CB 1.532 31.837 30.300 0.009 0.000 1.076 267 R HN 0.686 nan 8.270 nan 0.000 0.475 268 L N 4.288 125.517 121.223 0.010 0.000 2.514 268 L HA 0.024 4.364 4.340 -0.001 0.000 0.280 268 L C -0.906 175.965 176.870 0.002 0.000 1.223 268 L CA -0.833 54.011 54.840 0.007 0.000 0.864 268 L CB 0.387 42.449 42.059 0.005 0.000 1.118 268 L HN 0.511 nan 8.230 nan 0.000 0.494 269 P HA 0.078 nan 4.420 nan 0.000 0.249 269 P C 0.043 177.347 177.300 0.006 0.000 1.229 269 P CA 0.333 63.434 63.100 0.001 0.000 0.788 269 P CB 0.258 31.956 31.700 -0.004 0.000 1.072 270 L N 0.821 122.050 121.223 0.009 0.000 2.436 270 L HA 0.310 4.649 4.340 -0.001 0.000 0.265 270 L C 0.711 177.592 176.870 0.018 0.000 1.168 270 L CA -0.884 53.965 54.840 0.014 0.000 0.815 270 L CB 1.108 43.176 42.059 0.015 0.000 1.109 270 L HN -0.200 nan 8.230 nan 0.000 0.462 271 V N -0.302 119.623 119.914 0.018 0.000 2.769 271 V HA 0.652 4.771 4.120 -0.001 0.000 0.312 271 V C -2.381 173.727 176.094 0.023 0.000 1.061 271 V CA -2.033 60.280 62.300 0.022 0.000 0.931 271 V CB 1.340 33.172 31.823 0.015 0.000 1.010 271 V HN 0.595 nan 8.190 nan 0.000 0.433 272 P HA 0.211 nan 4.420 nan 0.000 0.272 272 P C -0.362 176.940 177.300 0.003 0.000 1.240 272 P CA -0.433 62.690 63.100 0.039 0.000 0.791 272 P CB 0.720 32.462 31.700 0.069 0.000 0.978 273 L N 1.852 123.068 121.223 -0.011 0.000 2.559 273 L HA 0.063 4.402 4.340 -0.001 0.000 0.274 273 L C 1.061 177.836 176.870 -0.159 0.000 1.205 273 L CA 0.757 55.536 54.840 -0.102 0.000 0.907 273 L CB -0.424 41.534 42.059 -0.169 0.000 1.153 273 L HN 0.586 nan 8.230 nan 0.000 0.490 274 T N 0.410 114.878 114.554 -0.144 0.000 2.766 274 T HA 0.148 4.497 4.350 -0.001 0.000 0.295 274 T C 0.998 175.574 174.700 -0.208 0.000 1.024 274 T CA -0.089 61.931 62.100 -0.133 0.000 1.018 274 T CB 0.485 69.300 68.868 -0.089 0.000 1.002 274 T HN 0.735 nan 8.240 nan 0.000 0.532 275 E N 0.167 120.273 120.200 -0.156 0.000 2.118 275 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 275 E C 2.248 178.735 176.600 -0.189 0.000 0.992 275 E CA 1.018 57.313 56.400 -0.174 0.000 0.804 275 E CB -0.118 29.523 29.700 -0.098 0.000 0.741 275 E HN 0.718 nan 8.360 nan 0.000 0.458 276 N N 0.313 118.929 118.700 -0.139 0.000 2.120 276 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 276 N C 2.006 177.423 175.510 -0.155 0.000 1.024 276 N CA 1.478 54.457 53.050 -0.118 0.000 0.852 276 N CB -0.133 38.308 38.487 -0.078 0.000 1.003 276 N HN 0.159 nan 8.380 nan 0.000 0.424 277 G N 0.501 109.188 108.800 -0.188 0.000 2.408 277 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 277 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 277 G C 1.541 176.219 174.900 -0.369 0.000 1.150 277 G CA 0.425 45.396 45.100 -0.215 0.000 0.776 277 G HN 0.459 nan 8.290 nan 0.000 0.542 278 Q N 0.319 119.762 119.800 -0.595 0.000 2.096 278 Q HA -0.028 4.312 4.340 -0.001 0.000 0.204 278 Q C 3.007 178.648 176.000 -0.598 0.000 0.982 278 Q CA 1.335 56.485 55.803 -1.089 0.000 0.850 278 Q CB -0.304 27.673 28.738 -1.268 0.000 0.901 278 Q HN 0.467 nan 8.270 nan 0.000 0.422 279 A N 1.727 124.359 122.820 -0.314 0.000 1.883 279 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 279 A C 1.936 179.464 177.584 -0.094 0.000 1.186 279 A CA 1.722 53.673 52.037 -0.144 0.000 0.624 279 A CB -0.362 18.580 19.000 -0.097 0.000 0.822 279 A HN 0.227 nan 8.150 nan 0.000 0.444 280 K N -0.508 119.829 120.400 -0.105 0.000 2.026 280 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 280 K C 1.868 178.456 176.600 -0.020 0.000 1.048 280 K CA 1.481 57.737 56.287 -0.050 0.000 0.929 280 K CB -0.480 31.995 32.500 -0.043 0.000 0.713 280 K HN 0.300 nan 8.250 nan 0.000 0.439 281 V N 1.574 121.460 119.914 -0.045 0.000 2.358 281 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 281 V C 2.474 178.677 176.094 0.181 0.000 1.047 281 V CA 1.553 63.895 62.300 0.070 0.000 1.035 281 V CB -0.514 31.380 31.823 0.118 0.000 0.658 281 V HN 0.314 nan 8.190 nan 0.000 0.452 282 R N 0.277 120.908 120.500 0.217 0.000 2.091 282 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 282 R C 2.298 178.672 176.300 0.123 0.000 1.136 282 R CA 1.789 58.045 56.100 0.260 0.000 0.959 282 R CB -0.446 30.018 30.300 0.273 0.000 0.856 282 R HN 0.492 nan 8.270 nan 0.000 0.437 283 A N 0.510 123.372 122.820 0.071 0.000 1.933 283 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 283 A C 2.308 179.917 177.584 0.042 0.000 1.175 283 A CA 1.681 53.745 52.037 0.044 0.000 0.628 283 A CB -0.645 18.369 19.000 0.024 0.000 0.814 283 A HN 0.546 nan 8.150 nan 0.000 0.444 284 A N -0.288 122.561 122.820 0.048 0.000 1.930 284 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 284 A C 2.139 179.746 177.584 0.038 0.000 1.175 284 A CA 1.306 53.365 52.037 0.037 0.000 0.627 284 A CB -0.559 18.465 19.000 0.040 0.000 0.815 284 A HN 0.462 nan 8.150 nan 0.000 0.443 285 L N -0.641 120.620 121.223 0.063 0.000 2.042 285 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 285 L C 2.596 179.490 176.870 0.039 0.000 1.076 285 L CA 1.856 56.730 54.840 0.057 0.000 0.749 285 L CB -0.452 41.651 42.059 0.072 0.000 0.893 285 L HN 0.366 nan 8.230 nan 0.000 0.432 286 K N -0.123 120.301 120.400 0.040 0.000 2.057 286 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 286 K C 2.228 178.839 176.600 0.018 0.000 1.050 286 K CA 1.281 57.585 56.287 0.028 0.000 0.935 286 K CB -0.228 32.289 32.500 0.029 0.000 0.715 286 K HN 0.268 nan 8.250 nan 0.000 0.439 287 A N 1.353 124.182 122.820 0.016 0.000 1.969 287 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 287 A C 2.029 179.612 177.584 -0.002 0.000 1.169 287 A CA 1.834 53.874 52.037 0.007 0.000 0.635 287 A CB -0.412 18.591 19.000 0.005 0.000 0.810 287 A HN 0.361 nan 8.150 nan 0.000 0.445 288 S N -1.757 113.942 115.700 -0.003 0.000 2.603 288 S HA 0.373 4.842 4.470 -0.001 0.000 0.220 288 S C 1.323 175.923 174.600 0.001 0.000 0.967 288 S CA 0.953 59.146 58.200 -0.012 0.000 0.920 288 S CB -0.396 62.793 63.200 -0.019 0.000 0.773 288 S HN 1.896 nan 8.310 nan 0.000 0.529 289 G N 1.195 110.000 108.800 0.008 0.000 2.143 289 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.248 289 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.248 289 G C 0.708 175.621 174.900 0.020 0.000 0.991 289 G CA 0.380 45.487 45.100 0.012 0.000 0.689 289 G HN 0.493 nan 8.290 nan 0.000 0.522 290 Q N -1.615 118.201 119.800 0.028 0.000 2.402 290 Q HA 0.437 4.776 4.340 -0.001 0.000 0.206 290 Q C 1.133 177.152 176.000 0.032 0.000 0.919 290 Q CA 0.666 56.495 55.803 0.043 0.000 0.923 290 Q CB 0.450 29.224 28.738 0.061 0.000 1.048 290 Q HN 0.628 nan 8.270 nan 0.000 0.515 291 L N 0.000 121.236 121.223 0.021 0.000 2.949 291 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 291 L CA 0.000 54.846 54.840 0.009 0.000 0.813 291 L CB 0.000 42.066 42.059 0.011 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502