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 1px0_1_D DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.666 174.600 0.111 0.000 1.055 2 S CA 0.000 58.300 58.200 0.166 0.000 1.107 2 S CB 0.000 63.255 63.200 0.091 0.000 0.593 3 T N 1.160 115.735 114.554 0.036 0.000 2.797 3 T HA 0.850 5.200 4.350 0.001 0.000 0.279 3 T C -0.214 174.466 174.700 -0.035 0.000 0.991 3 T CA 0.065 62.165 62.100 -0.000 0.000 0.979 3 T CB 1.188 70.084 68.868 0.047 0.000 0.943 3 T HN 1.095 nan 8.240 nan 0.000 0.444 4 A N 2.896 125.683 122.820 -0.055 0.000 2.423 4 A HA 0.901 5.222 4.320 0.001 0.000 0.304 4 A C -1.335 176.241 177.584 -0.012 0.000 1.104 4 A CA -0.703 51.298 52.037 -0.059 0.000 0.757 4 A CB 0.856 19.787 19.000 -0.116 0.000 1.313 4 A HN 0.652 nan 8.150 nan 0.000 0.423 5 I N 0.517 121.089 120.570 0.005 0.000 2.498 5 I HA 0.490 4.660 4.170 0.001 0.000 0.290 5 I C -0.694 175.440 176.117 0.028 0.000 1.032 5 I CA -0.495 60.824 61.300 0.032 0.000 1.073 5 I CB 1.964 39.988 38.000 0.038 0.000 1.251 5 I HN 0.256 nan 8.210 nan 0.000 0.426 6 V N 4.839 124.779 119.914 0.045 0.000 2.443 6 V HA 0.519 4.639 4.120 0.001 0.000 0.293 6 V C 0.214 176.345 176.094 0.062 0.000 1.021 6 V CA -0.684 61.639 62.300 0.039 0.000 0.848 6 V CB 1.794 33.637 31.823 0.034 0.000 0.998 6 V HN 0.870 nan 8.190 nan 0.000 0.424 7 T N 1.288 115.862 114.554 0.034 0.000 2.874 7 T HA 0.303 4.654 4.350 0.001 0.000 0.281 7 T C 0.581 175.352 174.700 0.119 0.000 0.994 7 T CA -0.532 61.600 62.100 0.053 0.000 1.015 7 T CB 0.511 69.281 68.868 -0.163 0.000 1.028 7 T HN 0.647 nan 8.240 nan 0.000 0.523 8 N N 0.006 118.875 118.700 0.283 0.000 2.707 8 N HA -0.157 4.583 4.740 0.001 0.000 0.253 8 N C 1.012 176.503 175.510 -0.031 0.000 0.998 8 N CA 0.684 53.780 53.050 0.078 0.000 0.751 8 N CB -1.236 37.289 38.487 0.063 0.000 0.920 8 N HN 0.597 nan 8.380 nan 0.000 0.539 9 V N 0.026 119.877 119.914 -0.106 0.000 2.453 9 V HA -0.259 3.861 4.120 0.001 0.000 0.252 9 V C 2.103 178.105 176.094 -0.154 0.000 1.068 9 V CA 2.067 64.304 62.300 -0.105 0.000 1.070 9 V CB -0.098 31.674 31.823 -0.085 0.000 0.664 9 V HN 0.423 nan 8.190 nan 0.000 0.461 10 K N -1.454 118.741 120.400 -0.342 0.000 2.365 10 K HA 0.025 4.345 4.320 0.001 0.000 0.199 10 K C 0.441 176.706 176.600 -0.558 0.000 1.045 10 K CA 0.427 56.441 56.287 -0.456 0.000 0.962 10 K CB -0.026 32.050 32.500 -0.707 0.000 0.759 10 K HN 0.621 nan 8.250 nan 0.000 0.469 11 H N -1.358 117.693 119.070 -0.031 0.000 2.771 11 H HA 0.096 4.652 4.556 0.000 0.000 0.367 11 H C 0.435 175.838 175.328 0.124 0.000 1.172 11 H CA -0.969 55.088 56.048 0.014 0.000 1.186 11 H CB 1.073 30.754 29.762 -0.135 0.000 1.790 11 H HN -0.201 nan 8.280 nan 0.000 0.556 12 F N 1.016 121.010 119.950 0.073 0.000 2.271 12 F HA -0.333 4.194 4.527 0.001 0.000 0.306 12 F C 1.649 177.501 175.800 0.087 0.000 1.484 12 F CA 2.009 60.058 58.000 0.082 0.000 1.166 12 F CB -1.343 37.712 39.000 0.092 0.000 3.762 12 F HN 0.728 nan 8.300 nan 0.000 0.149 13 G N 0.499 109.232 108.800 -0.111 0.000 3.314 13 G HA2 0.406 4.366 3.960 0.001 0.000 0.238 13 G HA3 0.406 4.366 3.960 0.001 0.000 0.238 13 G C 1.228 176.084 174.900 -0.074 0.000 1.184 13 G CA 0.716 45.697 45.100 -0.199 0.000 0.806 13 G HN 1.072 nan 8.290 nan 0.000 0.536 14 G N 1.199 110.001 108.800 0.003 0.000 2.453 14 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 14 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 14 G C 1.780 176.667 174.900 -0.022 0.000 1.201 14 G CA 0.824 45.922 45.100 -0.004 0.000 0.784 14 G HN 0.290 nan 8.290 nan 0.000 0.545 15 M N 1.169 120.749 119.600 -0.034 0.000 2.132 15 M HA 0.029 4.509 4.480 0.001 0.000 0.263 15 M C 2.844 179.108 176.300 -0.060 0.000 1.065 15 M CA 1.281 56.540 55.300 -0.068 0.000 1.122 15 M CB -1.709 30.837 32.600 -0.090 0.000 1.365 15 M HN 0.285 nan 8.290 nan 0.000 0.411 16 G N -0.376 108.399 108.800 -0.043 0.000 2.418 16 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 16 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 16 G C 1.756 176.633 174.900 -0.039 0.000 1.158 16 G CA 1.231 46.309 45.100 -0.037 0.000 0.771 16 G HN 0.469 nan 8.290 nan 0.000 0.545 17 S N 1.111 116.784 115.700 -0.045 0.000 2.348 17 S HA -0.021 4.449 4.470 0.001 0.000 0.221 17 S C 2.833 177.421 174.600 -0.020 0.000 1.033 17 S CA 1.315 59.491 58.200 -0.040 0.000 1.010 17 S CB -0.532 62.642 63.200 -0.044 0.000 0.891 17 S HN 0.585 nan 8.310 nan 0.000 0.442 18 A N 1.443 124.255 122.820 -0.013 0.000 1.877 18 A HA -0.052 4.268 4.320 0.001 0.000 0.216 18 A C 2.058 179.641 177.584 -0.002 0.000 1.186 18 A CA 1.259 53.299 52.037 0.005 0.000 0.620 18 A CB -0.741 18.276 19.000 0.028 0.000 0.822 18 A HN 0.350 nan 8.150 nan 0.000 0.443 19 L N -0.590 120.617 121.223 -0.028 0.000 2.017 19 L HA -0.106 4.234 4.340 0.001 0.000 0.208 19 L C 2.550 179.419 176.870 -0.002 0.000 1.073 19 L CA 2.226 57.053 54.840 -0.022 0.000 0.745 19 L CB -1.101 40.938 42.059 -0.034 0.000 0.894 19 L HN 0.441 nan 8.230 nan 0.000 0.432 20 R N -0.843 119.655 120.500 -0.003 0.000 2.090 20 R HA -0.090 4.250 4.340 0.001 0.000 0.228 20 R C 2.043 178.359 176.300 0.025 0.000 1.110 20 R CA 1.021 57.123 56.100 0.004 0.000 0.973 20 R CB -0.651 29.646 30.300 -0.005 0.000 0.869 20 R HN 0.134 nan 8.270 nan 0.000 0.440 21 L N 0.125 121.375 121.223 0.045 0.000 2.046 21 L HA -0.058 4.282 4.340 0.001 0.000 0.208 21 L C 2.271 179.213 176.870 0.121 0.000 1.077 21 L CA 2.107 57.026 54.840 0.131 0.000 0.747 21 L CB -1.224 40.883 42.059 0.079 0.000 0.896 21 L HN 0.284 nan 8.230 nan 0.000 0.432 22 S N -0.648 115.083 115.700 0.052 0.000 2.383 22 S HA -0.178 4.292 4.470 0.001 0.000 0.227 22 S C 2.078 176.669 174.600 -0.015 0.000 1.026 22 S CA 1.384 59.596 58.200 0.021 0.000 0.981 22 S CB -0.084 63.126 63.200 0.016 0.000 0.818 22 S HN 0.558 nan 8.310 nan 0.000 0.472 23 E N 0.456 120.649 120.200 -0.012 0.000 2.268 23 E HA 0.180 4.530 4.350 0.001 0.000 0.195 23 E C 1.942 178.507 176.600 -0.058 0.000 0.995 23 E CA 1.262 57.646 56.400 -0.026 0.000 0.836 23 E CB -1.079 28.614 29.700 -0.013 0.000 0.763 23 E HN 0.785 nan 8.360 nan 0.000 0.491 24 A N -0.988 121.785 122.820 -0.079 0.000 2.167 24 A HA 0.445 4.766 4.320 0.001 0.000 0.214 24 A C 2.294 179.685 177.584 -0.321 0.000 1.151 24 A CA 1.417 53.353 52.037 -0.170 0.000 0.735 24 A CB -0.239 18.678 19.000 -0.139 0.000 0.802 24 A HN 1.535 nan 8.150 nan 0.000 0.467 25 G N -1.904 106.745 108.800 -0.251 0.000 2.163 25 G HA2 -0.164 3.797 3.960 0.001 0.000 0.213 25 G HA3 -0.164 3.797 3.960 0.001 0.000 0.213 25 G C 0.024 174.781 174.900 -0.239 0.000 0.991 25 G CA 0.097 45.059 45.100 -0.232 0.000 0.653 25 G HN 0.627 nan 8.290 nan 0.000 0.518 26 H N 0.669 119.713 119.070 -0.043 0.000 2.551 26 H HA 0.479 5.035 4.556 0.000 0.000 0.358 26 H C 0.200 175.482 175.328 -0.076 0.000 1.151 26 H CA 0.576 56.591 56.048 -0.054 0.000 1.374 26 H CB 0.925 30.655 29.762 -0.054 0.000 1.473 26 H HN 0.071 nan 8.280 nan 0.000 0.574 27 T N 2.805 117.378 114.554 0.031 0.000 2.749 27 T HA 0.242 4.592 4.350 0.001 0.000 0.295 27 T C 0.151 174.774 174.700 -0.128 0.000 0.936 27 T CA -0.544 61.479 62.100 -0.129 0.000 1.060 27 T CB 0.101 68.811 68.868 -0.264 0.000 0.904 27 T HN 0.208 nan 8.240 nan 0.000 0.500 28 V N 3.542 123.389 119.914 -0.112 0.000 2.313 28 V HA 0.597 4.717 4.120 0.001 0.000 0.278 28 V C 0.426 176.493 176.094 -0.046 0.000 1.017 28 V CA -1.172 61.096 62.300 -0.053 0.000 0.823 28 V CB 0.895 32.724 31.823 0.011 0.000 1.010 28 V HN 1.031 nan 8.190 nan 0.000 0.443 29 A N 4.358 127.160 122.820 -0.030 0.000 2.366 29 A HA 0.602 4.922 4.320 0.001 0.000 0.272 29 A C -0.044 177.604 177.584 0.106 0.000 1.135 29 A CA -0.189 51.886 52.037 0.062 0.000 0.804 29 A CB 0.246 19.329 19.000 0.138 0.000 1.064 29 A HN 0.854 nan 8.150 nan 0.000 0.499 30 C N 3.173 122.561 119.300 0.146 0.000 2.417 30 C HA 0.673 5.133 4.460 0.001 0.000 0.324 30 C C 0.060 175.226 174.990 0.294 0.000 1.240 30 C CA -0.637 58.494 59.018 0.189 0.000 1.632 30 C CB 0.773 28.631 27.740 0.197 0.000 2.241 30 C HN 0.975 nan 8.230 nan 0.000 0.499 31 H N 1.744 120.885 119.070 0.119 0.000 2.573 31 H HA 0.727 5.283 4.556 0.000 0.000 0.351 31 H C -1.580 173.638 175.328 -0.183 0.000 1.163 31 H CA 0.037 56.138 56.048 0.089 0.000 1.205 31 H CB 2.019 31.800 29.762 0.031 0.000 1.605 31 H HN 0.855 nan 8.280 nan 0.000 0.525 32 D N 1.169 120.879 120.400 -1.149 0.000 2.734 32 D HA 0.191 4.831 4.640 0.001 0.000 0.224 32 D C 0.649 176.376 176.300 -0.954 0.000 1.222 32 D CA 0.357 53.673 54.000 -1.140 0.000 0.761 32 D CB 0.813 40.643 40.800 -1.618 0.000 1.569 32 D HN 0.676 nan 8.370 nan 0.000 0.477 33 E N 0.699 120.576 120.200 -0.539 0.000 2.160 33 E HA -0.186 4.165 4.350 0.001 0.000 0.195 33 E C 1.739 178.207 176.600 -0.220 0.000 0.991 33 E CA 2.067 58.298 56.400 -0.281 0.000 0.810 33 E CB -0.735 28.889 29.700 -0.126 0.000 0.742 33 E HN 0.476 nan 8.360 nan 0.000 0.466 34 S N -0.561 114.969 115.700 -0.283 0.000 2.447 34 S HA 0.010 4.480 4.470 0.001 0.000 0.233 34 S C 1.864 176.480 174.600 0.027 0.000 1.006 34 S CA 0.788 58.913 58.200 -0.125 0.000 0.957 34 S CB -0.774 62.360 63.200 -0.111 0.000 0.773 34 S HN 0.596 nan 8.310 nan 0.000 0.507 35 F N 1.879 121.741 119.950 -0.148 0.000 2.664 35 F HA 0.085 4.612 4.527 0.000 0.000 0.297 35 F C 2.343 178.096 175.800 -0.078 0.000 1.164 35 F CA 0.179 58.103 58.000 -0.126 0.000 1.472 35 F CB -0.209 38.677 39.000 -0.189 0.000 1.108 35 F HN 0.241 nan 8.300 nan 0.000 0.596 36 K N 0.169 120.626 120.400 0.094 0.000 2.283 36 K HA -0.116 4.205 4.320 0.001 0.000 0.202 36 K C 0.346 176.981 176.600 0.058 0.000 1.048 36 K CA 0.709 57.029 56.287 0.054 0.000 0.948 36 K CB -0.058 32.456 32.500 0.023 0.000 0.742 36 K HN 0.207 nan 8.250 nan 0.000 0.458 37 Q N -0.027 119.818 119.800 0.075 0.000 2.278 37 Q HA 0.146 4.486 4.340 0.001 0.000 0.257 37 Q C 0.836 176.878 176.000 0.070 0.000 0.928 37 Q CA 0.004 55.846 55.803 0.065 0.000 0.932 37 Q CB 1.656 30.433 28.738 0.065 0.000 1.221 37 Q HN 0.058 nan 8.270 nan 0.000 0.434 38 K N 1.994 122.421 120.400 0.045 0.000 2.044 38 K HA -0.247 4.073 4.320 0.001 0.000 0.210 38 K C 1.710 178.333 176.600 0.039 0.000 1.049 38 K CA 2.498 58.804 56.287 0.031 0.000 0.927 38 K CB -1.886 30.627 32.500 0.021 0.000 0.713 38 K HN 0.850 nan 8.250 nan 0.000 0.443 39 D N 1.321 121.749 120.400 0.047 0.000 2.106 39 D HA -0.241 4.400 4.640 0.001 0.000 0.191 39 D C 2.045 178.395 176.300 0.083 0.000 0.997 39 D CA 1.480 55.512 54.000 0.054 0.000 0.834 39 D CB -0.379 40.451 40.800 0.050 0.000 0.956 39 D HN 0.672 nan 8.370 nan 0.000 0.448 40 E N -0.361 119.908 120.200 0.115 0.000 2.077 40 E HA -0.083 4.267 4.350 0.001 0.000 0.193 40 E C 2.442 179.182 176.600 0.233 0.000 0.989 40 E CA 0.640 57.154 56.400 0.190 0.000 0.800 40 E CB -0.321 29.505 29.700 0.210 0.000 0.746 40 E HN 0.640 nan 8.360 nan 0.000 0.452 41 L N 1.438 122.736 121.223 0.126 0.000 2.017 41 L HA -0.183 4.157 4.340 0.001 0.000 0.208 41 L C 2.282 179.120 176.870 -0.053 0.000 1.073 41 L CA 1.419 56.177 54.840 -0.137 0.000 0.745 41 L CB -0.074 41.870 42.059 -0.193 0.000 0.894 41 L HN 0.001 nan 8.230 nan 0.000 0.432 42 E N 0.288 120.493 120.200 0.009 0.000 2.072 42 E HA -0.210 4.141 4.350 0.001 0.000 0.191 42 E C 2.180 178.811 176.600 0.051 0.000 0.985 42 E CA 1.254 57.666 56.400 0.019 0.000 0.801 42 E CB -0.368 29.342 29.700 0.016 0.000 0.750 42 E HN 0.657 nan 8.360 nan 0.000 0.452 43 A N 1.036 123.908 122.820 0.086 0.000 1.933 43 A HA -0.157 4.163 4.320 0.001 0.000 0.218 43 A C 2.034 179.693 177.584 0.125 0.000 1.175 43 A CA 1.082 53.172 52.037 0.089 0.000 0.628 43 A CB -0.750 18.315 19.000 0.108 0.000 0.814 43 A HN 0.252 nan 8.150 nan 0.000 0.444 44 F N 0.814 120.806 119.950 0.070 0.000 2.113 44 F HA 0.002 4.530 4.527 0.001 0.000 0.297 44 F C 2.503 178.364 175.800 0.102 0.000 1.103 44 F CA 1.224 59.319 58.000 0.158 0.000 1.248 44 F CB -0.295 38.836 39.000 0.219 0.000 0.999 44 F HN 0.235 nan 8.300 nan 0.000 0.475 45 A N 0.174 123.103 122.820 0.181 0.000 2.019 45 A HA -0.118 4.202 4.320 0.001 0.000 0.219 45 A C 2.032 179.600 177.584 -0.027 0.000 1.164 45 A CA 2.012 54.092 52.037 0.072 0.000 0.644 45 A CB -1.448 17.578 19.000 0.043 0.000 0.805 45 A HN 0.508 nan 8.150 nan 0.000 0.449 46 E N -0.976 119.195 120.200 -0.049 0.000 2.112 46 E HA -0.078 4.273 4.350 0.001 0.000 0.190 46 E C 1.991 178.481 176.600 -0.183 0.000 0.979 46 E CA 1.640 57.988 56.400 -0.087 0.000 0.814 46 E CB -1.364 28.300 29.700 -0.061 0.000 0.762 46 E HN 0.600 nan 8.360 nan 0.000 0.460 47 T N -0.484 113.889 114.554 -0.302 0.000 2.857 47 T HA 0.032 4.382 4.350 0.001 0.000 0.266 47 T C 0.148 174.350 174.700 -0.830 0.000 1.048 47 T CA 1.008 62.753 62.100 -0.591 0.000 1.139 47 T CB -0.255 68.150 68.868 -0.772 0.000 0.874 47 T HN 0.530 nan 8.240 nan 0.000 0.455 48 Y N 1.292 121.385 120.300 -0.344 0.000 2.638 48 Y HA 0.292 4.842 4.550 -0.000 0.000 0.367 48 Y C -1.800 173.987 175.900 -0.188 0.000 1.001 48 Y CA -2.617 55.294 58.100 -0.316 0.000 1.133 48 Y CB 0.950 39.083 38.460 -0.546 0.000 1.199 48 Y HN 0.087 nan 8.280 nan 0.000 0.642 49 P HA -0.252 nan 4.420 nan 0.000 0.223 49 P C 1.066 178.376 177.300 0.017 0.000 1.144 49 P CA 1.400 64.492 63.100 -0.014 0.000 0.783 49 P CB 0.454 32.133 31.700 -0.034 0.000 0.771 50 Q N -1.047 118.771 119.800 0.030 0.000 2.389 50 Q HA -0.001 4.339 4.340 0.001 0.000 0.204 50 Q C 0.497 176.519 176.000 0.037 0.000 0.944 50 Q CA 0.550 56.369 55.803 0.027 0.000 0.908 50 Q CB -0.509 28.245 28.738 0.027 0.000 1.002 50 Q HN 0.194 nan 8.270 nan 0.000 0.493 51 L N 1.957 123.226 121.223 0.077 0.000 2.379 51 L HA 0.317 4.657 4.340 0.001 0.000 0.269 51 L C -0.042 176.903 176.870 0.126 0.000 1.084 51 L CA -0.162 54.750 54.840 0.119 0.000 0.802 51 L CB 1.564 43.763 42.059 0.232 0.000 1.175 51 L HN -0.082 nan 8.230 nan 0.000 0.448 52 K N 3.568 124.029 120.400 0.102 0.000 2.484 52 K HA 0.374 4.694 4.320 0.001 0.000 0.226 52 K C -2.535 174.120 176.600 0.091 0.000 1.031 52 K CA -1.754 54.590 56.287 0.096 0.000 1.026 52 K CB 1.018 33.557 32.500 0.066 0.000 1.412 52 K HN 0.312 nan 8.250 nan 0.000 0.492 53 P HA 0.137 nan 4.420 nan 0.000 0.271 53 P C -0.397 176.791 177.300 -0.188 0.000 1.216 53 P CA -0.145 62.790 63.100 -0.275 0.000 0.776 53 P CB 0.749 31.964 31.700 -0.808 0.000 0.881 54 M N 1.993 121.554 119.600 -0.065 0.000 2.456 54 M HA 0.176 4.656 4.480 0.001 0.000 0.324 54 M C 1.317 177.660 176.300 0.071 0.000 1.124 54 M CA -0.631 54.692 55.300 0.038 0.000 0.959 54 M CB 1.561 34.238 32.600 0.129 0.000 1.692 54 M HN 0.388 nan 8.290 nan 0.000 0.444 55 S N -0.057 115.672 115.700 0.048 0.000 2.501 55 S HA 0.086 4.556 4.470 0.001 0.000 0.220 55 S C 0.317 174.968 174.600 0.085 0.000 0.997 55 S CA -0.050 58.195 58.200 0.075 0.000 0.919 55 S CB -0.147 63.076 63.200 0.039 0.000 0.778 55 S HN 0.684 nan 8.310 nan 0.000 0.523 56 E N 1.907 122.163 120.200 0.094 0.000 2.452 56 E HA 0.131 4.482 4.350 0.001 0.000 0.261 56 E C 0.974 177.674 176.600 0.166 0.000 0.987 56 E CA 0.193 56.656 56.400 0.105 0.000 0.926 56 E CB 0.353 30.110 29.700 0.096 0.000 0.934 56 E HN 0.292 nan 8.360 nan 0.000 0.452 57 Q N 1.411 121.297 119.800 0.143 0.000 2.442 57 Q HA 0.077 4.418 4.340 0.001 0.000 0.228 57 Q C -0.211 175.891 176.000 0.169 0.000 0.902 57 Q CA 0.513 56.436 55.803 0.200 0.000 0.933 57 Q CB 0.458 29.262 28.738 0.109 0.000 1.071 57 Q HN 0.490 nan 8.270 nan 0.000 0.562 58 E N 1.611 121.865 120.200 0.090 0.000 2.343 58 E HA 0.127 4.477 4.350 0.001 0.000 0.269 58 E C -1.797 174.815 176.600 0.021 0.000 1.047 58 E CA -1.925 54.501 56.400 0.044 0.000 0.874 58 E CB 0.676 30.395 29.700 0.032 0.000 1.033 58 E HN -0.114 nan 8.360 nan 0.000 0.409 59 P HA -0.266 nan 4.420 nan 0.000 0.214 59 P C 1.110 178.404 177.300 -0.010 0.000 1.172 59 P CA 2.542 65.626 63.100 -0.027 0.000 0.925 59 P CB 0.158 31.841 31.700 -0.028 0.000 0.793 60 A N -0.443 122.376 122.820 -0.003 0.000 1.877 60 A HA -0.270 4.050 4.320 0.001 0.000 0.216 60 A C 2.362 179.950 177.584 0.007 0.000 1.186 60 A CA 2.046 54.083 52.037 -0.001 0.000 0.620 60 A CB -1.456 17.544 19.000 0.001 0.000 0.822 60 A HN 0.268 nan 8.150 nan 0.000 0.443 61 E N -0.586 119.624 120.200 0.015 0.000 2.058 61 E HA -0.238 4.112 4.350 0.001 0.000 0.194 61 E C 1.919 178.538 176.600 0.033 0.000 0.997 61 E CA 1.588 58.002 56.400 0.024 0.000 0.801 61 E CB -0.244 29.476 29.700 0.032 0.000 0.746 61 E HN 0.441 nan 8.360 nan 0.000 0.450 62 L N 0.812 122.060 121.223 0.042 0.000 2.027 62 L HA -0.121 4.219 4.340 0.001 0.000 0.206 62 L C 2.238 179.135 176.870 0.045 0.000 1.074 62 L CA 1.554 56.430 54.840 0.059 0.000 0.745 62 L CB -0.365 41.733 42.059 0.065 0.000 0.898 62 L HN 0.239 nan 8.230 nan 0.000 0.433 63 I N 0.102 120.687 120.570 0.024 0.000 2.264 63 I HA -0.264 3.907 4.170 0.001 0.000 0.248 63 I C 2.896 179.025 176.117 0.020 0.000 1.111 63 I CA 1.634 62.946 61.300 0.020 0.000 1.382 63 I CB -0.997 37.003 38.000 0.001 0.000 1.060 63 I HN 0.453 nan 8.210 nan 0.000 0.418 64 E N 1.080 121.288 120.200 0.013 0.000 2.072 64 E HA -0.139 4.211 4.350 0.001 0.000 0.191 64 E C 2.348 178.950 176.600 0.004 0.000 0.985 64 E CA 1.422 57.825 56.400 0.005 0.000 0.801 64 E CB -0.998 28.703 29.700 0.002 0.000 0.750 64 E HN 0.591 nan 8.360 nan 0.000 0.452 65 A N 0.384 123.212 122.820 0.013 0.000 1.877 65 A HA 0.004 4.325 4.320 0.001 0.000 0.216 65 A C 2.729 180.312 177.584 -0.001 0.000 1.186 65 A CA 1.911 53.950 52.037 0.003 0.000 0.620 65 A CB -0.578 18.436 19.000 0.024 0.000 0.822 65 A HN 0.475 nan 8.150 nan 0.000 0.443 66 V N -0.333 119.612 119.914 0.052 0.000 2.427 66 V HA -0.204 3.916 4.120 0.001 0.000 0.248 66 V C 2.707 178.850 176.094 0.082 0.000 1.051 66 V CA 2.383 64.754 62.300 0.119 0.000 1.048 66 V CB -1.279 30.641 31.823 0.162 0.000 0.666 66 V HN 0.597 nan 8.190 nan 0.000 0.456 67 T N -0.031 114.550 114.554 0.045 0.000 2.746 67 T HA -0.170 4.180 4.350 0.001 0.000 0.267 67 T C 2.139 176.833 174.700 -0.009 0.000 1.039 67 T CA 1.931 64.049 62.100 0.030 0.000 1.142 67 T CB -0.243 68.634 68.868 0.016 0.000 0.866 67 T HN 0.525 nan 8.240 nan 0.000 0.444 68 S N 1.342 117.019 115.700 -0.038 0.000 2.368 68 S HA 0.040 4.511 4.470 0.001 0.000 0.224 68 S C 2.547 177.067 174.600 -0.134 0.000 1.029 68 S CA 0.880 59.041 58.200 -0.065 0.000 0.988 68 S CB -0.448 62.717 63.200 -0.059 0.000 0.838 68 S HN 0.578 nan 8.310 nan 0.000 0.462 69 A N 0.366 123.044 122.820 -0.236 0.000 1.897 69 A HA 0.041 4.361 4.320 0.001 0.000 0.215 69 A C 1.437 178.602 177.584 -0.698 0.000 1.181 69 A CA 1.077 52.799 52.037 -0.526 0.000 0.620 69 A CB -0.492 18.051 19.000 -0.763 0.000 0.821 69 A HN 0.568 nan 8.150 nan 0.000 0.443 70 Y N -1.744 118.566 120.300 0.016 0.000 2.481 70 Y HA 0.420 4.970 4.550 0.001 0.000 0.247 70 Y C 1.794 177.704 175.900 0.017 0.000 1.151 70 Y CA -0.107 58.005 58.100 0.019 0.000 1.238 70 Y CB 0.438 38.913 38.460 0.025 0.000 1.179 70 Y HN 0.441 nan 8.280 nan 0.000 0.524 71 G N 0.391 109.234 108.800 0.071 0.000 2.399 71 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 71 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 71 G C 0.154 175.085 174.900 0.053 0.000 1.096 71 G CA 0.219 45.352 45.100 0.055 0.000 0.650 71 G HN 0.421 nan 8.290 nan 0.000 0.512 72 Q N -1.407 118.440 119.800 0.078 0.000 2.829 72 Q HA 0.577 4.917 4.340 0.001 0.000 0.296 72 Q C -1.865 174.177 176.000 0.070 0.000 0.893 72 Q CA -0.813 55.025 55.803 0.057 0.000 0.772 72 Q CB 1.521 30.284 28.738 0.041 0.000 1.489 72 Q HN 0.649 nan 8.270 nan 0.000 0.420 73 V N 2.236 122.177 119.914 0.046 0.000 2.334 73 V HA 0.204 4.324 4.120 0.001 0.000 0.281 73 V C -0.232 175.878 176.094 0.027 0.000 1.016 73 V CA -0.231 62.093 62.300 0.041 0.000 0.832 73 V CB 1.243 33.086 31.823 0.033 0.000 0.999 73 V HN 0.826 nan 8.190 nan 0.000 0.439 74 D N 2.878 123.293 120.400 0.024 0.000 2.338 74 D HA 0.099 4.739 4.640 0.001 0.000 0.208 74 D C 0.212 176.533 176.300 0.037 0.000 0.997 74 D CA 1.001 55.019 54.000 0.030 0.000 0.880 74 D CB 1.480 42.299 40.800 0.031 0.000 0.980 74 D HN 0.360 nan 8.370 nan 0.000 0.509 75 V N 1.931 121.843 119.914 -0.004 0.000 2.577 75 V HA 0.291 4.411 4.120 0.001 0.000 0.303 75 V C -0.877 175.222 176.094 0.008 0.000 1.042 75 V CA -0.925 61.374 62.300 -0.002 0.000 0.872 75 V CB 2.687 34.441 31.823 -0.114 0.000 0.998 75 V HN -0.055 nan 8.190 nan 0.000 0.423 76 L N 6.360 127.609 121.223 0.043 0.000 2.305 76 L HA 0.746 5.086 4.340 0.001 0.000 0.284 76 L C -0.699 176.219 176.870 0.080 0.000 1.013 76 L CA -0.029 54.843 54.840 0.053 0.000 0.819 76 L CB 1.767 43.866 42.059 0.067 0.000 1.227 76 L HN 0.439 nan 8.230 nan 0.000 0.417 77 V N 4.309 124.259 119.914 0.059 0.000 2.304 77 V HA 0.328 4.448 4.120 0.001 0.000 0.278 77 V C 0.355 176.490 176.094 0.068 0.000 1.018 77 V CA -0.368 61.974 62.300 0.071 0.000 0.814 77 V CB 1.059 32.897 31.823 0.024 0.000 1.021 77 V HN 0.844 nan 8.190 nan 0.000 0.440 78 S N 4.367 120.140 115.700 0.121 0.000 2.681 78 S HA 0.164 4.634 4.470 0.001 0.000 0.313 78 S C 0.422 175.042 174.600 0.034 0.000 1.137 78 S CA -0.478 57.737 58.200 0.026 0.000 1.045 78 S CB -0.588 62.562 63.200 -0.083 0.000 1.208 78 S HN 0.774 nan 8.310 nan 0.000 0.523 79 N N 4.618 123.340 118.700 0.037 0.000 2.807 79 N HA 0.101 4.841 4.740 0.001 0.000 0.259 79 N C -0.860 174.740 175.510 0.150 0.000 1.149 79 N CA -0.320 52.786 53.050 0.093 0.000 1.042 79 N CB 0.198 38.722 38.487 0.063 0.000 1.367 79 N HN 0.478 nan 8.380 nan 0.000 0.516 80 D N 2.438 122.937 120.400 0.166 0.000 2.302 80 D HA 0.195 4.835 4.640 0.001 0.000 0.248 80 D C 0.461 176.896 176.300 0.226 0.000 1.094 80 D CA 0.015 54.090 54.000 0.125 0.000 0.897 80 D CB 1.315 42.124 40.800 0.015 0.000 1.200 80 D HN 0.418 nan 8.370 nan 0.000 0.429 81 I N -1.069 119.553 120.570 0.087 0.000 2.969 81 I HA 0.739 4.910 4.170 0.001 0.000 0.307 81 I C -1.258 174.979 176.117 0.200 0.000 1.149 81 I CA -1.532 59.793 61.300 0.041 0.000 1.008 81 I CB 1.439 39.117 38.000 -0.536 0.000 1.232 81 I HN 0.360 nan 8.210 nan 0.000 0.435 82 F N 2.021 122.101 119.950 0.217 0.000 2.688 82 F HA 0.735 5.262 4.527 0.000 0.000 0.308 82 F C -1.377 174.678 175.800 0.425 0.000 1.117 82 F CA -0.502 57.652 58.000 0.257 0.000 0.976 82 F CB 1.957 41.097 39.000 0.232 0.000 1.291 82 F HN 0.841 nan 8.300 nan 0.000 0.439 83 A N 6.498 129.020 122.820 -0.496 0.000 2.540 83 A HA 0.609 4.930 4.320 0.001 0.000 0.340 83 A C -2.746 174.502 177.584 -0.560 0.000 1.424 83 A CA -1.318 50.525 52.037 -0.323 0.000 0.940 83 A CB -0.514 18.326 19.000 -0.268 0.000 1.149 83 A HN 0.428 nan 8.150 nan 0.000 0.505 84 P HA 0.462 nan 4.420 nan 0.000 0.281 84 P C -0.583 176.736 177.300 0.031 0.000 1.264 84 P CA -0.305 62.832 63.100 0.062 0.000 0.824 84 P CB 1.479 33.358 31.700 0.299 0.000 1.092 85 E N -0.240 120.055 120.200 0.157 0.000 2.221 85 E HA 0.411 4.761 4.350 0.001 0.000 0.268 85 E C -0.921 175.787 176.600 0.181 0.000 0.933 85 E CA -0.726 55.770 56.400 0.161 0.000 0.809 85 E CB 1.145 30.941 29.700 0.160 0.000 1.190 85 E HN 0.323 nan 8.360 nan 0.000 0.406 86 F N 2.073 122.057 119.950 0.057 0.000 2.411 86 F HA 0.223 4.750 4.527 0.000 0.000 0.350 86 F C 0.430 176.156 175.800 -0.123 0.000 1.114 86 F CA 0.114 58.134 58.000 0.034 0.000 1.135 86 F CB 0.904 39.896 39.000 -0.013 0.000 1.120 86 F HN 0.064 nan 8.300 nan 0.000 0.495 87 Q N 4.212 123.902 119.800 -0.184 0.000 2.391 87 Q HA 0.330 4.670 4.340 0.001 0.000 0.279 87 Q C -2.779 172.960 176.000 -0.436 0.000 1.028 87 Q CA -2.157 53.345 55.803 -0.502 0.000 0.836 87 Q CB 2.230 30.298 28.738 -1.116 0.000 1.414 87 Q HN 0.260 nan 8.270 nan 0.000 0.397 88 P HA 0.109 nan 4.420 nan 0.000 0.272 88 P C 0.962 178.196 177.300 -0.109 0.000 1.223 88 P CA -0.277 62.767 63.100 -0.092 0.000 0.784 88 P CB 0.606 32.274 31.700 -0.053 0.000 0.923 89 I N 2.817 123.406 120.570 0.032 0.000 2.236 89 I HA -0.291 3.879 4.170 0.001 0.000 0.249 89 I C 1.466 177.643 176.117 0.099 0.000 1.102 89 I CA 1.985 63.362 61.300 0.129 0.000 1.365 89 I CB -0.516 37.537 38.000 0.089 0.000 1.051 89 I HN 0.405 nan 8.210 nan 0.000 0.420 90 D N -0.692 119.731 120.400 0.037 0.000 2.347 90 D HA -0.150 4.490 4.640 0.001 0.000 0.215 90 D C 1.452 177.765 176.300 0.022 0.000 0.976 90 D CA 0.507 54.527 54.000 0.034 0.000 0.884 90 D CB -0.251 40.561 40.800 0.019 0.000 0.915 90 D HN 0.341 nan 8.370 nan 0.000 0.526 91 K N -0.063 120.320 120.400 -0.027 0.000 2.356 91 K HA 0.070 4.390 4.320 0.001 0.000 0.195 91 K C 0.528 177.120 176.600 -0.012 0.000 1.037 91 K CA -0.176 56.081 56.287 -0.049 0.000 1.014 91 K CB -0.061 32.371 32.500 -0.113 0.000 0.815 91 K HN 0.310 nan 8.250 nan 0.000 0.507 92 Y N 0.801 121.123 120.300 0.035 0.000 2.330 92 Y HA 0.161 4.712 4.550 0.000 0.000 0.341 92 Y C 0.906 176.834 175.900 0.046 0.000 1.278 92 Y CA -0.758 57.369 58.100 0.046 0.000 1.453 92 Y CB 0.652 39.135 38.460 0.037 0.000 1.342 92 Y HN -0.059 nan 8.280 nan 0.000 0.590 93 A N 0.981 123.962 122.820 0.268 0.000 2.306 93 A HA 0.425 4.746 4.320 0.001 0.000 0.330 93 A C 0.623 178.293 177.584 0.143 0.000 1.146 93 A CA -0.707 51.425 52.037 0.159 0.000 0.827 93 A CB 0.803 19.881 19.000 0.131 0.000 1.178 93 A HN 0.695 nan 8.150 nan 0.000 0.490 94 V N 1.653 121.631 119.914 0.105 0.000 2.490 94 V HA -0.198 3.922 4.120 0.001 0.000 0.250 94 V C 2.984 179.134 176.094 0.094 0.000 1.061 94 V CA 2.854 65.213 62.300 0.098 0.000 1.064 94 V CB -1.472 30.397 31.823 0.076 0.000 0.670 94 V HN 1.070 nan 8.190 nan 0.000 0.461 95 E N -0.094 120.155 120.200 0.082 0.000 2.204 95 E HA -0.295 4.055 4.350 0.001 0.000 0.195 95 E C 1.758 178.411 176.600 0.088 0.000 0.990 95 E CA 1.492 57.933 56.400 0.068 0.000 0.821 95 E CB -0.544 29.197 29.700 0.067 0.000 0.750 95 E HN 0.724 nan 8.360 nan 0.000 0.477 96 D N -1.152 119.320 120.400 0.120 0.000 2.178 96 D HA -0.086 4.555 4.640 0.001 0.000 0.202 96 D C 1.680 178.022 176.300 0.071 0.000 0.974 96 D CA 1.096 55.184 54.000 0.148 0.000 0.841 96 D CB -0.247 40.666 40.800 0.188 0.000 0.953 96 D HN 0.536 nan 8.370 nan 0.000 0.478 97 Y N 2.055 122.263 120.300 -0.154 0.000 2.243 97 Y HA -0.003 4.547 4.550 0.000 0.000 0.293 97 Y C 2.187 177.966 175.900 -0.202 0.000 1.124 97 Y CA 1.000 58.965 58.100 -0.226 0.000 1.159 97 Y CB -0.117 38.228 38.460 -0.192 0.000 1.008 97 Y HN -0.189 nan 8.280 nan 0.000 0.527 98 R N -0.628 119.803 120.500 -0.115 0.000 2.091 98 R HA -0.161 4.180 4.340 0.001 0.000 0.238 98 R C 2.488 178.660 176.300 -0.214 0.000 1.136 98 R CA 1.294 57.273 56.100 -0.200 0.000 0.959 98 R CB -0.967 29.279 30.300 -0.090 0.000 0.856 98 R HN 0.468 nan 8.270 nan 0.000 0.437 99 G N 0.662 109.386 108.800 -0.127 0.000 2.402 99 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 99 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 99 G C 1.559 176.146 174.900 -0.522 0.000 1.162 99 G CA 0.739 45.785 45.100 -0.089 0.000 0.777 99 G HN 0.406 nan 8.290 nan 0.000 0.539 100 A N 0.192 122.465 122.820 -0.912 0.000 1.877 100 A HA 0.074 4.395 4.320 0.001 0.000 0.216 100 A C 2.589 179.732 177.584 -0.736 0.000 1.186 100 A CA 1.819 53.011 52.037 -1.408 0.000 0.620 100 A CB -0.698 17.807 19.000 -0.825 0.000 0.822 100 A HN 0.248 nan 8.150 nan 0.000 0.443 101 V N 0.086 119.651 119.914 -0.582 0.000 2.407 101 V HA -0.224 3.896 4.120 0.001 0.000 0.248 101 V C 2.597 178.486 176.094 -0.342 0.000 1.055 101 V CA 2.397 64.408 62.300 -0.481 0.000 1.049 101 V CB -0.656 30.813 31.823 -0.589 0.000 0.662 101 V HN 0.721 nan 8.190 nan 0.000 0.455 102 E N 0.886 120.907 120.200 -0.299 0.000 2.077 102 E HA -0.157 4.193 4.350 0.001 0.000 0.193 102 E C 2.092 178.602 176.600 -0.151 0.000 0.989 102 E CA 1.726 58.013 56.400 -0.189 0.000 0.800 102 E CB -0.411 29.212 29.700 -0.129 0.000 0.746 102 E HN 0.515 nan 8.360 nan 0.000 0.452 103 A N -0.236 122.486 122.820 -0.164 0.000 1.970 103 A HA 0.059 4.380 4.320 0.001 0.000 0.216 103 A C 2.014 179.536 177.584 -0.103 0.000 1.170 103 A CA 0.985 52.980 52.037 -0.070 0.000 0.645 103 A CB -0.199 18.859 19.000 0.096 0.000 0.816 103 A HN 0.310 nan 8.150 nan 0.000 0.447 104 L N -2.064 119.046 121.223 -0.188 0.000 2.590 104 L HA 0.152 4.492 4.340 0.001 0.000 0.227 104 L C 2.192 178.948 176.870 -0.191 0.000 1.099 104 L CA 0.325 55.058 54.840 -0.178 0.000 0.872 104 L CB 0.027 41.944 42.059 -0.236 0.000 1.088 104 L HN 0.366 nan 8.230 nan 0.000 0.479 105 Q N -0.643 119.040 119.800 -0.195 0.000 2.620 105 Q HA 0.149 4.489 4.340 0.001 0.000 0.232 105 Q C 2.102 178.031 176.000 -0.117 0.000 0.836 105 Q CA -0.032 55.676 55.803 -0.159 0.000 0.938 105 Q CB 0.672 29.306 28.738 -0.173 0.000 1.242 105 Q HN 0.182 nan 8.270 nan 0.000 0.624 106 I N 1.470 121.955 120.570 -0.141 0.000 2.226 106 I HA -0.214 3.957 4.170 0.001 0.000 0.245 106 I C 2.395 178.499 176.117 -0.022 0.000 1.100 106 I CA 1.367 62.609 61.300 -0.097 0.000 1.374 106 I CB -0.828 37.095 38.000 -0.128 0.000 1.057 106 I HN 0.165 nan 8.210 nan 0.000 0.413 107 R N 2.346 122.799 120.500 -0.077 0.000 2.070 107 R HA -0.095 4.245 4.340 0.001 0.000 0.232 107 R C -0.573 175.654 176.300 -0.122 0.000 1.138 107 R CA 1.859 57.908 56.100 -0.085 0.000 0.936 107 R CB -1.979 28.258 30.300 -0.105 0.000 0.839 107 R HN 0.201 nan 8.270 nan 0.000 0.429 108 P HA -0.168 nan 4.420 nan 0.000 0.216 108 P C 1.377 178.545 177.300 -0.220 0.000 1.150 108 P CA 1.165 63.995 63.100 -0.450 0.000 0.837 108 P CB -0.305 30.785 31.700 -1.016 0.000 0.786 109 F N 1.573 121.403 119.950 -0.201 0.000 2.134 109 F HA -0.091 4.436 4.527 0.000 0.000 0.299 109 F C 2.355 178.128 175.800 -0.044 0.000 1.097 109 F CA 1.728 59.693 58.000 -0.059 0.000 1.264 109 F CB -0.859 38.106 39.000 -0.058 0.000 1.001 109 F HN -0.089 nan 8.300 nan 0.000 0.479 110 A N 0.408 123.333 122.820 0.174 0.000 1.969 110 A HA -0.094 4.226 4.320 0.001 0.000 0.218 110 A C 2.275 179.834 177.584 -0.041 0.000 1.169 110 A CA 1.616 53.703 52.037 0.083 0.000 0.635 110 A CB -1.080 17.966 19.000 0.078 0.000 0.810 110 A HN 0.507 nan 8.150 nan 0.000 0.445 111 L N -0.693 120.492 121.223 -0.062 0.000 2.056 111 L HA -0.129 4.211 4.340 0.001 0.000 0.207 111 L C 2.480 179.312 176.870 -0.064 0.000 1.078 111 L CA 0.943 55.745 54.840 -0.063 0.000 0.749 111 L CB -0.407 41.610 42.059 -0.069 0.000 0.901 111 L HN 0.243 nan 8.230 nan 0.000 0.433 112 V N 0.053 119.921 119.914 -0.076 0.000 2.427 112 V HA -0.266 3.854 4.120 0.001 0.000 0.248 112 V C 2.292 178.273 176.094 -0.188 0.000 1.051 112 V CA 1.858 64.103 62.300 -0.092 0.000 1.048 112 V CB -0.809 30.983 31.823 -0.052 0.000 0.666 112 V HN 0.585 nan 8.190 nan 0.000 0.456 113 N N 0.907 119.432 118.700 -0.292 0.000 2.205 113 N HA -0.181 4.559 4.740 0.001 0.000 0.186 113 N C 1.690 177.117 175.510 -0.138 0.000 1.015 113 N CA 1.731 54.615 53.050 -0.277 0.000 0.862 113 N CB 0.076 38.389 38.487 -0.291 0.000 0.986 113 N HN 0.484 nan 8.380 nan 0.000 0.429 114 A N 0.055 122.816 122.820 -0.098 0.000 2.030 114 A HA 0.094 4.414 4.320 0.001 0.000 0.215 114 A C 1.981 179.530 177.584 -0.058 0.000 1.164 114 A CA 0.518 52.519 52.037 -0.061 0.000 0.697 114 A CB -0.037 18.940 19.000 -0.039 0.000 0.827 114 A HN 0.218 nan 8.150 nan 0.000 0.457 115 V N -1.236 118.639 119.914 -0.065 0.000 3.661 115 V HA 0.281 4.401 4.120 0.001 0.000 0.271 115 V C 2.283 178.331 176.094 -0.078 0.000 1.315 115 V CA 1.164 63.431 62.300 -0.055 0.000 1.072 115 V CB 0.073 31.877 31.823 -0.033 0.000 0.830 115 V HN 0.506 nan 8.190 nan 0.000 0.443 116 A N 0.798 123.554 122.820 -0.108 0.000 1.908 116 A HA -0.208 4.112 4.320 0.001 0.000 0.218 116 A C 2.533 180.019 177.584 -0.163 0.000 1.181 116 A CA 2.475 54.427 52.037 -0.142 0.000 0.627 116 A CB -0.886 18.012 19.000 -0.170 0.000 0.818 116 A HN 0.861 nan 8.150 nan 0.000 0.445 117 S N 0.699 116.314 115.700 -0.142 0.000 2.370 117 S HA -0.334 4.137 4.470 0.001 0.000 0.226 117 S C 2.115 176.642 174.600 -0.122 0.000 1.033 117 S CA 1.667 59.780 58.200 -0.144 0.000 1.011 117 S CB -0.812 62.326 63.200 -0.103 0.000 0.852 117 S HN 0.835 nan 8.310 nan 0.000 0.457 118 Q N 0.497 120.246 119.800 -0.085 0.000 2.167 118 Q HA 0.013 4.353 4.340 0.001 0.000 0.202 118 Q C 2.265 178.227 176.000 -0.063 0.000 0.970 118 Q CA 1.317 57.084 55.803 -0.060 0.000 0.855 118 Q CB -0.525 28.192 28.738 -0.035 0.000 0.911 118 Q HN 0.573 nan 8.270 nan 0.000 0.438 119 M N 0.668 120.219 119.600 -0.081 0.000 2.156 119 M HA -0.064 4.416 4.480 0.001 0.000 0.264 119 M C 2.022 178.264 176.300 -0.096 0.000 1.067 119 M CA 1.562 56.818 55.300 -0.074 0.000 1.131 119 M CB -0.085 32.466 32.600 -0.081 0.000 1.368 119 M HN 0.142 nan 8.290 nan 0.000 0.416 120 K N 0.425 120.708 120.400 -0.194 0.000 2.097 120 K HA -0.106 4.214 4.320 0.001 0.000 0.206 120 K C 1.988 178.506 176.600 -0.138 0.000 1.049 120 K CA 1.092 57.179 56.287 -0.334 0.000 0.933 120 K CB -0.062 31.975 32.500 -0.772 0.000 0.717 120 K HN 0.284 nan 8.250 nan 0.000 0.442 121 K N 0.748 121.085 120.400 -0.105 0.000 2.026 121 K HA -0.175 4.145 4.320 0.001 0.000 0.208 121 K C 2.003 178.608 176.600 0.008 0.000 1.048 121 K CA 1.607 57.874 56.287 -0.033 0.000 0.929 121 K CB -0.092 32.386 32.500 -0.036 0.000 0.713 121 K HN 0.266 nan 8.250 nan 0.000 0.439 122 R N 1.055 121.555 120.500 0.001 0.000 2.310 122 R HA 0.103 4.443 4.340 0.001 0.000 0.202 122 R C -0.172 176.147 176.300 0.031 0.000 0.933 122 R CA 0.060 56.170 56.100 0.016 0.000 1.054 122 R CB -0.168 30.138 30.300 0.010 0.000 0.985 122 R HN -0.069 nan 8.270 nan 0.000 0.489 123 K N 1.736 122.166 120.400 0.050 0.000 3.451 123 K HA -0.191 4.129 4.320 0.001 0.000 0.273 123 K C -1.042 175.575 176.600 0.029 0.000 0.944 123 K CA 1.051 57.385 56.287 0.078 0.000 0.734 123 K CB -1.492 31.060 32.500 0.087 0.000 1.437 123 K HN 0.703 nan 8.250 nan 0.000 0.454 124 S N -1.513 114.188 115.700 0.002 0.000 2.578 124 S HA 0.770 5.240 4.470 0.001 0.000 0.285 124 S C -0.392 174.189 174.600 -0.032 0.000 1.126 124 S CA -0.211 57.979 58.200 -0.018 0.000 0.878 124 S CB 2.455 65.664 63.200 0.016 0.000 1.091 124 S HN 1.014 nan 8.310 nan 0.000 0.450 125 G N 1.438 110.195 108.800 -0.071 0.000 2.345 125 G HA2 0.453 4.413 3.960 0.001 0.000 0.310 125 G HA3 0.453 4.413 3.960 0.001 0.000 0.310 125 G C -2.208 172.586 174.900 -0.177 0.000 1.476 125 G CA -0.912 44.172 45.100 -0.027 0.000 0.978 125 G HN 1.084 nan 8.290 nan 0.000 0.656 126 H N -1.043 118.022 119.070 -0.007 0.000 2.771 126 H HA 0.722 5.278 4.556 0.001 0.000 0.361 126 H C -0.265 175.074 175.328 0.018 0.000 1.108 126 H CA -0.485 55.580 56.048 0.028 0.000 1.201 126 H CB 1.917 31.722 29.762 0.073 0.000 1.681 126 H HN 0.535 nan 8.280 nan 0.000 0.534 127 I N 4.114 124.740 120.570 0.092 0.000 2.436 127 I HA 0.379 4.549 4.170 0.001 0.000 0.289 127 I C -0.735 175.428 176.117 0.077 0.000 1.010 127 I CA -0.397 60.924 61.300 0.035 0.000 1.098 127 I CB 1.492 39.428 38.000 -0.107 0.000 1.266 127 I HN 0.374 nan 8.210 nan 0.000 0.434 128 I N 6.224 126.883 120.570 0.149 0.000 2.439 128 I HA 0.390 4.561 4.170 0.001 0.000 0.285 128 I C -0.741 175.566 176.117 0.315 0.000 1.021 128 I CA -0.298 61.118 61.300 0.194 0.000 1.091 128 I CB 1.460 39.553 38.000 0.156 0.000 1.242 128 I HN 0.368 nan 8.210 nan 0.000 0.439 129 F N 5.757 125.754 119.950 0.079 0.000 2.404 129 F HA 0.479 5.006 4.527 0.000 0.000 0.339 129 F C 0.228 176.053 175.800 0.042 0.000 1.105 129 F CA -1.117 56.912 58.000 0.049 0.000 1.087 129 F CB 1.806 40.832 39.000 0.043 0.000 1.143 129 F HN 0.157 nan 8.300 nan 0.000 0.491 130 I N 3.550 124.244 120.570 0.206 0.000 2.307 130 I HA 0.128 4.299 4.170 0.001 0.000 0.289 130 I C 0.691 176.934 176.117 0.209 0.000 1.021 130 I CA -0.046 61.303 61.300 0.082 0.000 1.224 130 I CB 0.771 38.702 38.000 -0.115 0.000 1.376 130 I HN 0.700 nan 8.210 nan 0.000 0.470 131 T N 2.212 116.896 114.554 0.217 0.000 2.435 131 T HA 0.446 4.796 4.350 0.001 0.000 0.177 131 T C 0.454 175.356 174.700 0.336 0.000 0.716 131 T CA -0.339 61.909 62.100 0.248 0.000 1.523 131 T CB 1.100 70.065 68.868 0.161 0.000 2.878 131 T HN 0.449 nan 8.240 nan 0.000 0.405 132 S N -1.395 114.450 115.700 0.241 0.000 2.558 132 S HA 0.590 5.061 4.470 0.001 0.000 0.277 132 S C -0.120 174.673 174.600 0.321 0.000 1.143 132 S CA -0.136 58.233 58.200 0.281 0.000 0.865 132 S CB 1.072 64.405 63.200 0.222 0.000 1.102 132 S HN 1.046 nan 8.310 nan 0.000 0.454 133 A N 1.995 125.020 122.820 0.341 0.000 2.275 133 A HA 0.192 4.512 4.320 0.001 0.000 0.212 133 A C 1.892 179.683 177.584 0.345 0.000 1.201 133 A CA 1.239 53.608 52.037 0.554 0.000 0.843 133 A CB -1.068 18.180 19.000 0.413 0.000 0.873 133 A HN 1.313 nan 8.150 nan 0.000 0.492 134 T N -1.325 113.334 114.554 0.175 0.000 2.759 134 T HA -0.108 4.242 4.350 0.001 0.000 0.269 134 T C -0.342 174.441 174.700 0.138 0.000 1.042 134 T CA 1.611 63.743 62.100 0.052 0.000 1.140 134 T CB -1.553 67.357 68.868 0.069 0.000 0.864 134 T HN 0.331 nan 8.240 nan 0.000 0.455 135 P HA 0.010 nan 4.420 nan 0.000 0.219 135 P C 1.147 178.531 177.300 0.140 0.000 1.146 135 P CA 0.571 63.784 63.100 0.189 0.000 0.808 135 P CB -0.288 31.566 31.700 0.257 0.000 0.779 136 F N 0.095 120.004 119.950 -0.068 0.000 2.259 136 F HA 0.182 4.709 4.527 0.001 0.000 0.298 136 F C 1.142 176.813 175.800 -0.214 0.000 1.088 136 F CA 1.259 59.051 58.000 -0.346 0.000 1.358 136 F CB -0.142 38.285 39.000 -0.955 0.000 1.040 136 F HN -0.176 nan 8.300 nan 0.000 0.505 137 G N 1.462 110.367 108.800 0.175 0.000 3.881 137 G HA2 0.361 4.321 3.960 0.001 0.000 0.319 137 G HA3 0.361 4.321 3.960 0.001 0.000 0.319 137 G C -2.963 171.927 174.900 -0.016 0.000 1.472 137 G CA -0.932 44.193 45.100 0.043 0.000 0.851 137 G HN -0.075 nan 8.290 nan 0.000 0.495 138 P HA 0.065 nan 4.420 nan 0.000 0.268 138 P C -0.031 177.345 177.300 0.126 0.000 1.204 138 P CA -0.062 63.061 63.100 0.038 0.000 0.768 138 P CB 0.734 32.480 31.700 0.077 0.000 0.842 139 W N 2.634 124.096 121.300 0.270 0.000 2.359 139 W HA 0.346 5.006 4.660 -0.000 0.000 0.344 139 W C 0.833 177.506 176.519 0.257 0.000 1.170 139 W CA -0.444 57.080 57.345 0.298 0.000 1.296 139 W CB 0.443 30.156 29.460 0.422 0.000 1.197 139 W HN 0.280 nan 8.180 nan 0.000 0.618 140 K N 1.386 122.076 120.400 0.483 0.000 2.326 140 K HA -0.005 4.316 4.320 0.001 0.000 0.275 140 K C 0.326 177.156 176.600 0.384 0.000 1.018 140 K CA 0.553 57.035 56.287 0.325 0.000 0.962 140 K CB 0.307 32.944 32.500 0.230 0.000 0.953 140 K HN 0.603 nan 8.250 nan 0.000 0.475 141 E N 1.467 121.844 120.200 0.296 0.000 2.957 141 E HA -0.208 4.142 4.350 0.001 0.000 0.287 141 E C -0.592 176.190 176.600 0.303 0.000 0.976 141 E CA 0.376 56.953 56.400 0.294 0.000 0.907 141 E CB -0.929 28.947 29.700 0.293 0.000 1.456 141 E HN 0.371 nan 8.360 nan 0.000 0.421 142 L N -0.107 121.260 121.223 0.239 0.000 3.186 142 L HA 0.202 4.542 4.340 0.001 0.000 0.317 142 L C 1.391 178.359 176.870 0.164 0.000 1.296 142 L CA 0.741 55.628 54.840 0.079 0.000 0.870 142 L CB 0.584 42.534 42.059 -0.182 0.000 1.302 142 L HN 0.168 nan 8.230 nan 0.000 0.590 143 S N -2.624 113.190 115.700 0.189 0.000 2.399 143 S HA -0.190 4.280 4.470 0.001 0.000 0.231 143 S C 1.802 176.347 174.600 -0.092 0.000 1.022 143 S CA 1.577 59.807 58.200 0.051 0.000 0.983 143 S CB -0.731 62.483 63.200 0.023 0.000 0.803 143 S HN 0.640 nan 8.310 nan 0.000 0.480 144 T N -0.780 113.654 114.554 -0.200 0.000 2.668 144 T HA -0.138 4.213 4.350 0.001 0.000 0.262 144 T C 1.708 176.455 174.700 0.079 0.000 1.045 144 T CA 1.183 63.184 62.100 -0.166 0.000 1.152 144 T CB -1.146 67.520 68.868 -0.337 0.000 0.864 144 T HN 0.448 nan 8.240 nan 0.000 0.419 145 Y N 2.457 122.743 120.300 -0.023 0.000 2.145 145 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 145 Y C 2.689 178.594 175.900 0.009 0.000 1.145 145 Y CA 2.059 60.160 58.100 0.003 0.000 1.148 145 Y CB -0.850 37.629 38.460 0.031 0.000 0.981 145 Y HN 0.238 nan 8.280 nan 0.000 0.507 146 T N -0.286 114.369 114.554 0.169 0.000 2.674 146 T HA -0.222 4.128 4.350 0.001 0.000 0.265 146 T C 2.138 176.848 174.700 0.017 0.000 1.039 146 T CA 2.069 64.229 62.100 0.099 0.000 1.150 146 T CB -0.746 68.215 68.868 0.155 0.000 0.864 146 T HN 0.591 nan 8.240 nan 0.000 0.427 147 S N 2.078 117.804 115.700 0.044 0.000 2.382 147 S HA 0.024 4.494 4.470 0.001 0.000 0.228 147 S C 2.423 177.045 174.600 0.036 0.000 1.027 147 S CA 0.924 59.161 58.200 0.063 0.000 0.991 147 S CB -0.653 62.605 63.200 0.097 0.000 0.823 147 S HN 0.503 nan 8.310 nan 0.000 0.469 148 A N 2.766 125.581 122.820 -0.008 0.000 1.902 148 A HA -0.038 4.283 4.320 0.001 0.000 0.217 148 A C 2.381 179.870 177.584 -0.158 0.000 1.181 148 A CA 1.189 53.147 52.037 -0.131 0.000 0.623 148 A CB -0.565 18.285 19.000 -0.251 0.000 0.818 148 A HN 0.390 nan 8.150 nan 0.000 0.443 149 R N -0.265 120.101 120.500 -0.223 0.000 2.105 149 R HA -0.103 4.237 4.340 0.001 0.000 0.239 149 R C 2.390 178.677 176.300 -0.021 0.000 1.135 149 R CA 1.434 57.432 56.100 -0.170 0.000 0.967 149 R CB -1.227 28.931 30.300 -0.236 0.000 0.861 149 R HN 0.546 nan 8.270 nan 0.000 0.442 150 A N 0.469 123.298 122.820 0.015 0.000 1.902 150 A HA -0.072 4.248 4.320 0.001 0.000 0.217 150 A C 2.434 180.050 177.584 0.055 0.000 1.181 150 A CA 1.830 53.910 52.037 0.072 0.000 0.623 150 A CB -1.030 18.018 19.000 0.079 0.000 0.818 150 A HN 0.421 nan 8.150 nan 0.000 0.443 151 G N -0.472 108.340 108.800 0.019 0.000 2.440 151 G HA2 -0.020 3.940 3.960 0.001 0.000 0.218 151 G HA3 -0.020 3.940 3.960 0.001 0.000 0.218 151 G C 1.737 176.665 174.900 0.047 0.000 1.154 151 G CA 1.479 46.588 45.100 0.015 0.000 0.767 151 G HN 0.807 nan 8.290 nan 0.000 0.552 152 A N -0.062 122.780 122.820 0.036 0.000 1.902 152 A HA -0.071 4.249 4.320 0.001 0.000 0.217 152 A C 2.589 180.301 177.584 0.213 0.000 1.181 152 A CA 1.787 53.885 52.037 0.102 0.000 0.623 152 A CB -0.968 18.045 19.000 0.022 0.000 0.818 152 A HN 0.426 nan 8.150 nan 0.000 0.443 153 C N -1.215 118.165 119.300 0.134 0.000 2.429 153 C HA -0.072 4.388 4.460 0.001 0.000 0.277 153 C C 3.021 178.053 174.990 0.070 0.000 1.262 153 C CA 1.560 60.637 59.018 0.099 0.000 1.733 153 C CB -1.459 26.321 27.740 0.066 0.000 2.010 153 C HN 0.637 nan 8.230 nan 0.000 0.483 154 T N 1.057 115.656 114.554 0.075 0.000 2.867 154 T HA -0.101 4.249 4.350 0.001 0.000 0.268 154 T C 1.784 176.519 174.700 0.058 0.000 1.057 154 T CA 0.793 62.924 62.100 0.051 0.000 1.136 154 T CB -0.283 68.615 68.868 0.051 0.000 0.874 154 T HN 0.468 nan 8.240 nan 0.000 0.466 155 L N 0.683 121.979 121.223 0.121 0.000 2.012 155 L HA -0.168 4.172 4.340 0.001 0.000 0.210 155 L C 2.842 179.765 176.870 0.088 0.000 1.073 155 L CA 1.716 56.662 54.840 0.177 0.000 0.748 155 L CB -0.679 41.584 42.059 0.340 0.000 0.891 155 L HN 0.290 nan 8.230 nan 0.000 0.431 156 A N -0.064 122.768 122.820 0.020 0.000 1.865 156 A HA -0.306 4.014 4.320 0.001 0.000 0.217 156 A C 2.100 179.549 177.584 -0.226 0.000 1.191 156 A CA 2.117 53.961 52.037 -0.321 0.000 0.623 156 A CB -1.054 17.709 19.000 -0.395 0.000 0.826 156 A HN 0.637 nan 8.150 nan 0.000 0.444 157 N N 0.310 118.929 118.700 -0.135 0.000 2.069 157 N HA -0.177 4.564 4.740 0.001 0.000 0.191 157 N C 1.957 177.403 175.510 -0.107 0.000 1.031 157 N CA 1.687 54.660 53.050 -0.128 0.000 0.852 157 N CB -0.250 38.188 38.487 -0.081 0.000 1.018 157 N HN 0.380 nan 8.380 nan 0.000 0.423 158 A N 1.619 124.402 122.820 -0.061 0.000 1.902 158 A HA -0.079 4.242 4.320 0.001 0.000 0.217 158 A C 2.446 179.993 177.584 -0.062 0.000 1.181 158 A CA 0.911 52.924 52.037 -0.040 0.000 0.623 158 A CB -0.746 18.256 19.000 0.004 0.000 0.818 158 A HN 0.349 nan 8.150 nan 0.000 0.443 159 L N 0.535 121.707 121.223 -0.084 0.000 2.131 159 L HA -0.188 4.153 4.340 0.001 0.000 0.210 159 L C 2.991 179.773 176.870 -0.147 0.000 1.092 159 L CA 1.488 56.262 54.840 -0.111 0.000 0.759 159 L CB -0.510 41.459 42.059 -0.149 0.000 0.903 159 L HN 0.639 nan 8.230 nan 0.000 0.435 160 S N -0.483 115.101 115.700 -0.194 0.000 2.419 160 S HA -0.169 4.301 4.470 0.001 0.000 0.235 160 S C 1.948 176.452 174.600 -0.159 0.000 1.019 160 S CA 0.730 58.796 58.200 -0.223 0.000 0.982 160 S CB -0.210 62.824 63.200 -0.277 0.000 0.789 160 S HN 0.311 nan 8.310 nan 0.000 0.490 161 K N 1.879 122.207 120.400 -0.120 0.000 2.097 161 K HA -0.077 4.244 4.320 0.001 0.000 0.205 161 K C 2.319 178.881 176.600 -0.063 0.000 1.050 161 K CA 1.723 57.957 56.287 -0.089 0.000 0.938 161 K CB -0.411 32.049 32.500 -0.067 0.000 0.718 161 K HN 0.940 nan 8.250 nan 0.000 0.442 162 E N 0.450 120.623 120.200 -0.044 0.000 2.216 162 E HA 0.006 4.356 4.350 0.001 0.000 0.192 162 E C 1.908 178.542 176.600 0.056 0.000 0.973 162 E CA 0.204 56.606 56.400 0.003 0.000 0.851 162 E CB -0.245 29.464 29.700 0.015 0.000 0.804 162 E HN 0.101 nan 8.360 nan 0.000 0.477 163 L N 1.173 122.401 121.223 0.008 0.000 2.492 163 L HA 0.186 4.527 4.340 0.001 0.000 0.223 163 L C 2.423 179.305 176.870 0.020 0.000 1.132 163 L CA 0.507 55.380 54.840 0.055 0.000 0.850 163 L CB -0.184 41.840 42.059 -0.059 0.000 0.966 163 L HN 0.310 nan 8.230 nan 0.000 0.454 164 G N 0.377 109.140 108.800 -0.061 0.000 2.422 164 G HA2 -0.333 3.628 3.960 0.001 0.000 0.218 164 G HA3 -0.333 3.628 3.960 0.001 0.000 0.218 164 G C 1.589 176.433 174.900 -0.093 0.000 1.146 164 G CA 1.077 46.120 45.100 -0.095 0.000 0.769 164 G HN 0.479 nan 8.290 nan 0.000 0.547 165 E N -0.044 120.077 120.200 -0.131 0.000 2.265 165 E HA -0.086 4.264 4.350 0.001 0.000 0.196 165 E C 1.709 178.068 176.600 -0.401 0.000 0.996 165 E CA 0.993 57.225 56.400 -0.280 0.000 0.832 165 E CB -0.675 28.791 29.700 -0.390 0.000 0.756 165 E HN 0.692 nan 8.360 nan 0.000 0.491 166 Y N -0.585 119.673 120.300 -0.071 0.000 2.524 166 Y HA 0.282 4.832 4.550 0.000 0.000 0.266 166 Y C 0.998 176.850 175.900 -0.080 0.000 1.180 166 Y CA -0.230 57.829 58.100 -0.068 0.000 1.244 166 Y CB 0.105 38.522 38.460 -0.072 0.000 1.125 166 Y HN 0.284 nan 8.280 nan 0.000 0.524 167 N N 0.850 119.551 118.700 0.001 0.000 2.754 167 N HA -0.174 4.566 4.740 0.001 0.000 0.248 167 N C -1.434 174.019 175.510 -0.095 0.000 1.093 167 N CA 0.350 53.376 53.050 -0.040 0.000 0.699 167 N CB -1.072 37.402 38.487 -0.022 0.000 1.016 167 N HN 0.138 nan 8.380 nan 0.000 0.552 168 I N 0.869 121.376 120.570 -0.105 0.000 2.405 168 I HA 0.365 4.535 4.170 0.001 0.000 0.280 168 I C -2.116 173.844 176.117 -0.261 0.000 1.027 168 I CA -1.846 59.339 61.300 -0.191 0.000 1.161 168 I CB 1.159 39.084 38.000 -0.125 0.000 1.300 168 I HN -0.057 nan 8.210 nan 0.000 0.463 169 P HA 0.277 nan 4.420 nan 0.000 0.275 169 P C -0.683 176.256 177.300 -0.602 0.000 1.228 169 P CA -0.204 62.608 63.100 -0.481 0.000 0.786 169 P CB 1.194 32.699 31.700 -0.324 0.000 0.927 170 V N 3.592 122.995 119.914 -0.852 0.000 2.623 170 V HA 0.502 4.623 4.120 0.001 0.000 0.304 170 V C -0.598 174.991 176.094 -0.842 0.000 1.054 170 V CA -0.310 61.580 62.300 -0.683 0.000 0.882 170 V CB 0.970 32.502 31.823 -0.485 0.000 1.002 170 V HN 0.376 nan 8.190 nan 0.000 0.424 171 F N 1.842 121.705 119.950 -0.144 0.000 2.611 171 F HA 0.922 5.449 4.527 0.001 0.000 0.324 171 F C 0.272 176.022 175.800 -0.084 0.000 1.061 171 F CA -1.037 56.940 58.000 -0.038 0.000 0.954 171 F CB 2.107 41.225 39.000 0.198 0.000 1.301 171 F HN 0.547 nan 8.300 nan 0.000 0.482 172 A N 1.796 124.739 122.820 0.205 0.000 2.353 172 A HA 0.800 5.120 4.320 0.001 0.000 0.299 172 A C -1.213 176.480 177.584 0.182 0.000 1.089 172 A CA -0.472 51.647 52.037 0.137 0.000 0.736 172 A CB 0.528 19.547 19.000 0.032 0.000 1.195 172 A HN 0.703 nan 8.150 nan 0.000 0.447 173 I N 2.656 123.321 120.570 0.157 0.000 2.328 173 I HA 0.441 4.611 4.170 0.001 0.000 0.287 173 I C 0.813 176.957 176.117 0.046 0.000 1.012 173 I CA -0.324 61.036 61.300 0.100 0.000 1.195 173 I CB 1.940 39.932 38.000 -0.014 0.000 1.350 173 I HN 0.716 nan 8.210 nan 0.000 0.464 174 G N 7.639 116.446 108.800 0.011 0.000 2.547 174 G HA2 0.614 4.574 3.960 0.001 0.000 0.327 174 G HA3 0.614 4.574 3.960 0.001 0.000 0.327 174 G C -2.914 172.089 174.900 0.172 0.000 1.118 174 G CA -1.166 43.990 45.100 0.094 0.000 1.022 174 G HN 0.269 nan 8.290 nan 0.000 0.464 175 P HA 0.448 nan 4.420 nan 0.000 0.284 175 P C -0.739 176.664 177.300 0.173 0.000 1.287 175 P CA -1.087 62.111 63.100 0.163 0.000 0.824 175 P CB 1.721 33.491 31.700 0.117 0.000 1.180 176 N N -1.180 117.559 118.700 0.064 0.000 2.710 176 N HA 0.170 4.910 4.740 0.001 0.000 0.257 176 N C -1.270 174.106 175.510 -0.224 0.000 1.140 176 N CA -0.389 52.583 53.050 -0.131 0.000 0.953 176 N CB 0.290 38.533 38.487 -0.407 0.000 1.664 176 N HN 0.437 nan 8.380 nan 0.000 0.497 177 Y N -0.859 119.036 120.300 -0.676 0.000 3.825 177 Y HA -0.266 4.284 4.550 0.001 0.000 0.221 177 Y C 0.058 175.611 175.900 -0.579 0.000 1.195 177 Y CA 0.240 57.620 58.100 -1.200 0.000 1.699 177 Y CB -1.175 36.908 38.460 -0.629 0.000 1.531 177 Y HN 0.454 nan 8.280 nan 0.000 0.640 178 L N 1.408 122.531 121.223 -0.166 0.000 2.283 178 L HA 0.297 4.637 4.340 0.001 0.000 0.287 178 L C 0.780 177.793 176.870 0.239 0.000 1.073 178 L CA -0.314 54.587 54.840 0.103 0.000 0.822 178 L CB 0.297 42.475 42.059 0.198 0.000 1.186 178 L HN 0.270 nan 8.230 nan 0.000 0.436 179 H N 3.126 122.259 119.070 0.105 0.000 3.094 179 H HA -0.003 4.553 4.556 0.001 0.000 0.320 179 H C 0.431 175.880 175.328 0.201 0.000 1.000 179 H CA 0.624 56.773 56.048 0.168 0.000 1.413 179 H CB 0.968 30.810 29.762 0.132 0.000 1.405 179 H HN 0.887 nan 8.280 nan 0.000 0.586 180 S N 2.499 118.244 115.700 0.075 0.000 2.559 180 S HA 0.119 4.590 4.470 0.001 0.000 0.226 180 S C 0.622 175.125 174.600 -0.163 0.000 1.000 180 S CA 0.052 58.257 58.200 0.009 0.000 0.948 180 S CB 0.555 63.860 63.200 0.174 0.000 0.870 180 S HN 0.934 nan 8.310 nan 0.000 0.497 181 E N 1.295 121.171 120.200 -0.539 0.000 3.247 181 E HA -0.271 4.079 4.350 0.001 0.000 0.424 181 E C -0.207 176.404 176.600 0.019 0.000 1.544 181 E CA 1.824 58.050 56.400 -0.290 0.000 1.208 181 E CB -1.494 28.070 29.700 -0.227 0.000 1.473 181 E HN 0.415 nan 8.360 nan 0.000 0.472 182 D N 0.304 120.722 120.400 0.031 0.000 2.348 182 D HA 0.063 4.703 4.640 0.001 0.000 0.211 182 D C 0.461 176.812 176.300 0.086 0.000 0.998 182 D CA 0.532 54.574 54.000 0.069 0.000 0.873 182 D CB 0.160 41.001 40.800 0.069 0.000 0.925 182 D HN 0.051 nan 8.370 nan 0.000 0.524 183 S N 1.602 117.362 115.700 0.100 0.000 2.548 183 S HA 0.155 4.626 4.470 0.001 0.000 0.277 183 S C -1.691 172.972 174.600 0.105 0.000 1.315 183 S CA -1.268 57.052 58.200 0.201 0.000 1.050 183 S CB 1.475 64.853 63.200 0.297 0.000 0.918 183 S HN -0.090 nan 8.310 nan 0.000 0.497 184 P HA 0.030 nan 4.420 nan 0.000 0.245 184 P C -0.471 176.556 177.300 -0.455 0.000 1.212 184 P CA 0.204 63.178 63.100 -0.211 0.000 0.774 184 P CB -0.166 31.347 31.700 -0.312 0.000 0.999 185 Y N 0.757 120.857 120.300 -0.332 0.000 2.576 185 Y HA 0.108 4.658 4.550 0.000 0.000 0.348 185 Y C 1.309 176.640 175.900 -0.948 0.000 1.212 185 Y CA 0.717 58.263 58.100 -0.924 0.000 1.683 185 Y CB -1.350 36.483 38.460 -1.045 0.000 1.484 185 Y HN -0.030 nan 8.280 nan 0.000 0.477 186 F N -1.008 118.822 119.950 -0.200 0.000 2.519 186 F HA -0.414 4.113 4.527 0.000 0.000 0.716 186 F C -0.171 175.144 175.800 -0.808 0.000 0.487 186 F CA 0.365 58.097 58.000 -0.446 0.000 0.842 186 F CB -1.296 37.577 39.000 -0.212 0.000 1.683 186 F HN 0.147 nan 8.300 nan 0.000 0.271 187 Y N 2.111 122.459 120.300 0.080 0.000 2.497 187 Y HA 0.375 4.926 4.550 0.001 0.000 0.333 187 Y C -2.514 173.542 175.900 0.261 0.000 1.046 187 Y CA -2.235 55.815 58.100 -0.083 0.000 1.160 187 Y CB 0.393 38.682 38.460 -0.284 0.000 1.123 187 Y HN -0.211 nan 8.280 nan 0.000 0.638 188 P HA 0.028 nan 4.420 nan 0.000 0.270 188 P C 0.768 178.370 177.300 0.504 0.000 1.223 188 P CA 0.197 63.519 63.100 0.369 0.000 0.785 188 P CB 1.692 33.523 31.700 0.218 0.000 0.923 189 T N -0.334 114.496 114.554 0.460 0.000 2.699 189 T HA -0.124 4.227 4.350 0.001 0.000 0.268 189 T C 0.650 175.488 174.700 0.230 0.000 1.036 189 T CA 1.555 63.909 62.100 0.424 0.000 1.147 189 T CB -0.298 68.790 68.868 0.367 0.000 0.862 189 T HN 0.497 nan 8.240 nan 0.000 0.446 190 E N 1.518 121.810 120.200 0.153 0.000 2.134 190 E HA 0.203 4.553 4.350 0.001 0.000 0.278 190 E C -1.847 174.725 176.600 -0.047 0.000 0.959 190 E CA -2.309 54.105 56.400 0.023 0.000 0.783 190 E CB 1.542 31.247 29.700 0.008 0.000 1.095 190 E HN 0.242 nan 8.360 nan 0.000 0.399 191 P HA 0.092 nan 4.420 nan 0.000 0.275 191 P C 0.587 177.667 177.300 -0.367 0.000 1.310 191 P CA -0.047 62.803 63.100 -0.417 0.000 0.904 191 P CB 0.164 31.415 31.700 -0.750 0.000 1.381 192 W N 1.849 123.133 121.300 -0.027 0.000 2.364 192 W HA -0.023 4.637 4.660 -0.000 0.000 0.281 192 W C 1.947 178.536 176.519 0.117 0.000 1.219 192 W CA 0.965 58.396 57.345 0.144 0.000 1.220 192 W CB -0.480 29.157 29.460 0.293 0.000 1.127 192 W HN -0.015 nan 8.180 nan 0.000 0.556 193 K N -1.105 119.427 120.400 0.221 0.000 2.374 193 K HA 0.108 4.428 4.320 0.001 0.000 0.202 193 K C 1.552 178.197 176.600 0.075 0.000 1.040 193 K CA 1.143 57.499 56.287 0.115 0.000 1.085 193 K CB 0.428 32.938 32.500 0.017 0.000 0.873 193 K HN 0.113 nan 8.250 nan 0.000 0.539 194 T N -3.134 111.452 114.554 0.054 0.000 2.958 194 T HA 0.081 4.432 4.350 0.001 0.000 0.256 194 T C 0.385 175.093 174.700 0.013 0.000 0.983 194 T CA -0.353 61.763 62.100 0.026 0.000 0.924 194 T CB -0.003 68.873 68.868 0.012 0.000 1.136 194 T HN -0.039 nan 8.240 nan 0.000 0.506 195 N N 1.912 120.614 118.700 0.004 0.000 2.419 195 N HA 0.266 5.006 4.740 0.001 0.000 0.277 195 N C -2.161 173.396 175.510 0.078 0.000 1.006 195 N CA -2.049 51.019 53.050 0.030 0.000 0.923 195 N CB 2.269 40.776 38.487 0.034 0.000 1.140 195 N HN -0.151 nan 8.380 nan 0.000 0.488 196 P HA -0.169 nan 4.420 nan 0.000 0.215 196 P C 0.483 177.812 177.300 0.048 0.000 1.163 196 P CA 1.527 64.655 63.100 0.048 0.000 0.894 196 P CB 0.294 32.009 31.700 0.025 0.000 0.791 197 E N -1.895 118.310 120.200 0.008 0.000 2.118 197 E HA -0.215 4.135 4.350 0.001 0.000 0.195 197 E C 1.924 178.467 176.600 -0.095 0.000 0.992 197 E CA 1.401 57.760 56.400 -0.070 0.000 0.804 197 E CB -0.834 28.761 29.700 -0.175 0.000 0.741 197 E HN 0.504 nan 8.360 nan 0.000 0.458 198 H N -1.094 117.943 119.070 -0.054 0.000 2.372 198 H HA 0.017 4.573 4.556 0.000 0.000 0.301 198 H C 2.007 177.483 175.328 0.247 0.000 1.065 198 H CA 1.185 57.217 56.048 -0.027 0.000 1.364 198 H CB -0.164 29.335 29.762 -0.439 0.000 1.406 198 H HN -0.038 nan 8.280 nan 0.000 0.521 199 V N 0.862 120.941 119.914 0.275 0.000 2.332 199 V HA -0.296 3.824 4.120 0.001 0.000 0.248 199 V C 2.555 178.759 176.094 0.184 0.000 1.055 199 V CA 1.797 64.234 62.300 0.229 0.000 1.038 199 V CB -1.003 30.903 31.823 0.139 0.000 0.651 199 V HN 0.588 nan 8.190 nan 0.000 0.450 200 A N -0.542 122.365 122.820 0.145 0.000 1.933 200 A HA -0.285 4.035 4.320 0.001 0.000 0.218 200 A C 2.106 179.773 177.584 0.138 0.000 1.175 200 A CA 2.193 54.294 52.037 0.108 0.000 0.628 200 A CB -0.816 18.230 19.000 0.076 0.000 0.814 200 A HN 0.752 nan 8.150 nan 0.000 0.444 201 H N -0.130 119.010 119.070 0.118 0.000 2.321 201 H HA -0.094 4.462 4.556 0.001 0.000 0.300 201 H C 1.811 177.226 175.328 0.147 0.000 1.087 201 H CA 2.135 58.279 56.048 0.159 0.000 1.319 201 H CB -0.332 29.582 29.762 0.254 0.000 1.379 201 H HN 0.109 nan 8.280 nan 0.000 0.501 202 V N 0.562 120.551 119.914 0.125 0.000 2.332 202 V HA -0.242 3.878 4.120 0.001 0.000 0.248 202 V C 2.473 178.467 176.094 -0.166 0.000 1.055 202 V CA 2.246 64.479 62.300 -0.111 0.000 1.038 202 V CB -0.555 31.345 31.823 0.129 0.000 0.651 202 V HN 0.334 nan 8.190 nan 0.000 0.450 203 K N 0.199 120.574 120.400 -0.041 0.000 2.147 203 K HA -0.199 4.122 4.320 0.001 0.000 0.205 203 K C 2.176 178.737 176.600 -0.064 0.000 1.049 203 K CA 1.534 57.799 56.287 -0.037 0.000 0.936 203 K CB -0.167 32.338 32.500 0.008 0.000 0.722 203 K HN 0.434 nan 8.250 nan 0.000 0.446 204 K N -0.520 119.831 120.400 -0.081 0.000 2.067 204 K HA -0.022 4.299 4.320 0.001 0.000 0.203 204 K C 1.534 178.072 176.600 -0.103 0.000 1.048 204 K CA 1.034 57.280 56.287 -0.068 0.000 0.954 204 K CB 0.252 32.737 32.500 -0.025 0.000 0.737 204 K HN -0.037 nan 8.250 nan 0.000 0.444 205 V N 1.401 121.190 119.914 -0.209 0.000 2.871 205 V HA -0.064 4.056 4.120 0.001 0.000 0.256 205 V C 1.026 177.056 176.094 -0.107 0.000 1.082 205 V CA 1.313 63.520 62.300 -0.155 0.000 1.105 205 V CB -0.014 31.691 31.823 -0.198 0.000 0.713 205 V HN 0.517 nan 8.190 nan 0.000 0.473 206 T N -2.626 111.819 114.554 -0.182 0.000 2.895 206 T HA 0.680 5.030 4.350 0.001 0.000 0.283 206 T C 1.025 175.691 174.700 -0.057 0.000 1.014 206 T CA -0.006 62.037 62.100 -0.095 0.000 1.037 206 T CB 2.119 70.896 68.868 -0.153 0.000 1.006 206 T HN 0.071 nan 8.240 nan 0.000 0.468 207 A N 1.968 124.773 122.820 -0.024 0.000 1.930 207 A HA 0.142 4.463 4.320 0.001 0.000 0.217 207 A C 2.097 179.669 177.584 -0.021 0.000 1.175 207 A CA 0.875 52.898 52.037 -0.023 0.000 0.627 207 A CB -0.842 18.149 19.000 -0.015 0.000 0.815 207 A HN 0.849 nan 8.150 nan 0.000 0.443 208 L N -0.759 120.454 121.223 -0.017 0.000 2.554 208 L HA -0.033 4.308 4.340 0.001 0.000 0.226 208 L C 0.217 177.075 176.870 -0.019 0.000 1.137 208 L CA 0.236 55.068 54.840 -0.014 0.000 0.863 208 L CB -0.421 41.635 42.059 -0.006 0.000 0.985 208 L HN 0.505 nan 8.230 nan 0.000 0.451 209 Q N 1.027 120.806 119.800 -0.035 0.000 2.452 209 Q HA -0.226 4.115 4.340 0.001 0.000 0.318 209 Q C -0.187 175.800 176.000 -0.022 0.000 1.386 209 Q CA 0.625 56.406 55.803 -0.038 0.000 0.872 209 Q CB -1.528 27.197 28.738 -0.022 0.000 1.151 209 Q HN 0.721 nan 8.270 nan 0.000 0.417 210 R N -2.097 118.385 120.500 -0.030 0.000 2.774 210 R HA 0.627 4.968 4.340 0.001 0.000 0.279 210 R C -1.383 174.911 176.300 -0.011 0.000 1.022 210 R CA -1.208 54.889 56.100 -0.005 0.000 0.855 210 R CB 0.673 30.974 30.300 0.003 0.000 1.279 210 R HN 0.027 nan 8.270 nan 0.000 0.485 211 L N 0.911 122.142 121.223 0.013 0.000 2.439 211 L HA 0.480 4.820 4.340 0.001 0.000 0.261 211 L C 1.037 177.927 176.870 0.034 0.000 1.153 211 L CA -0.204 54.647 54.840 0.017 0.000 0.808 211 L CB 1.031 43.114 42.059 0.039 0.000 1.126 211 L HN 0.887 nan 8.230 nan 0.000 0.460 212 G N 0.040 108.866 108.800 0.044 0.000 2.537 212 G HA2 0.453 4.413 3.960 0.001 0.000 0.273 212 G HA3 0.453 4.413 3.960 0.001 0.000 0.273 212 G C -0.251 174.708 174.900 0.098 0.000 1.189 212 G CA -0.254 44.878 45.100 0.054 0.000 0.881 212 G HN 0.613 nan 8.290 nan 0.000 0.535 213 T N -1.244 113.358 114.554 0.081 0.000 2.925 213 T HA 0.319 4.670 4.350 0.001 0.000 0.285 213 T C 0.988 175.731 174.700 0.071 0.000 1.021 213 T CA -0.710 61.456 62.100 0.111 0.000 1.042 213 T CB 2.015 70.935 68.868 0.087 0.000 1.037 213 T HN 0.352 nan 8.240 nan 0.000 0.481 214 Q N 1.297 121.141 119.800 0.072 0.000 2.135 214 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 214 Q C 2.823 178.826 176.000 0.005 0.000 0.981 214 Q CA 2.450 58.266 55.803 0.022 0.000 0.856 214 Q CB -0.949 27.792 28.738 0.005 0.000 0.902 214 Q HN 0.968 nan 8.270 nan 0.000 0.425 215 K N 1.493 121.904 120.400 0.020 0.000 2.032 215 K HA -0.223 4.097 4.320 0.001 0.000 0.209 215 K C 1.811 178.403 176.600 -0.014 0.000 1.048 215 K CA 1.832 58.122 56.287 0.005 0.000 0.927 215 K CB -0.805 31.705 32.500 0.017 0.000 0.712 215 K HN 0.471 nan 8.250 nan 0.000 0.441 216 E N 0.120 120.313 120.200 -0.011 0.000 2.051 216 E HA -0.099 4.251 4.350 0.001 0.000 0.192 216 E C 2.122 178.687 176.600 -0.059 0.000 0.991 216 E CA 0.986 57.366 56.400 -0.033 0.000 0.799 216 E CB -0.114 29.574 29.700 -0.020 0.000 0.748 216 E HN 0.366 nan 8.360 nan 0.000 0.449 217 L N 0.862 122.052 121.223 -0.054 0.000 2.046 217 L HA -0.098 4.242 4.340 0.001 0.000 0.208 217 L C 2.197 179.012 176.870 -0.093 0.000 1.077 217 L CA 2.238 57.026 54.840 -0.087 0.000 0.747 217 L CB -1.298 40.710 42.059 -0.086 0.000 0.896 217 L HN 0.184 nan 8.230 nan 0.000 0.432 218 G N -0.438 108.324 108.800 -0.064 0.000 2.440 218 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 218 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 218 G C 1.395 176.264 174.900 -0.052 0.000 1.154 218 G CA 0.418 45.486 45.100 -0.053 0.000 0.767 218 G HN 0.420 nan 8.290 nan 0.000 0.552 219 E N -0.029 120.139 120.200 -0.052 0.000 2.110 219 E HA -0.100 4.251 4.350 0.001 0.000 0.193 219 E C 2.483 179.051 176.600 -0.054 0.000 0.988 219 E CA 0.687 57.059 56.400 -0.047 0.000 0.804 219 E CB -0.319 29.343 29.700 -0.063 0.000 0.745 219 E HN 0.407 nan 8.360 nan 0.000 0.458 220 L N 0.591 121.745 121.223 -0.114 0.000 2.027 220 L HA -0.114 4.226 4.340 0.001 0.000 0.206 220 L C 2.312 179.074 176.870 -0.179 0.000 1.074 220 L CA 1.229 55.962 54.840 -0.178 0.000 0.745 220 L CB -0.538 41.342 42.059 -0.298 0.000 0.898 220 L HN -0.125 nan 8.230 nan 0.000 0.433 221 V N 0.259 120.073 119.914 -0.167 0.000 2.287 221 V HA -0.303 3.817 4.120 0.001 0.000 0.248 221 V C 2.808 178.824 176.094 -0.130 0.000 1.053 221 V CA 1.731 63.934 62.300 -0.162 0.000 1.027 221 V CB -1.351 30.404 31.823 -0.113 0.000 0.646 221 V HN 0.612 nan 8.190 nan 0.000 0.447 222 A N -0.750 122.033 122.820 -0.062 0.000 1.930 222 A HA -0.216 4.105 4.320 0.001 0.000 0.217 222 A C 2.093 179.663 177.584 -0.022 0.000 1.175 222 A CA 1.858 53.885 52.037 -0.017 0.000 0.627 222 A CB -0.661 18.356 19.000 0.028 0.000 0.815 222 A HN 0.532 nan 8.150 nan 0.000 0.443 223 F N 0.637 120.492 119.950 -0.158 0.000 2.102 223 F HA -0.104 4.424 4.527 0.002 0.000 0.298 223 F C 1.847 177.521 175.800 -0.209 0.000 1.105 223 F CA 1.641 59.545 58.000 -0.160 0.000 1.239 223 F CB -0.304 38.592 39.000 -0.174 0.000 0.991 223 F HN 0.135 nan 8.300 nan 0.000 0.474 224 L N -0.208 120.774 121.223 -0.402 0.000 2.093 224 L HA -0.112 4.228 4.340 0.001 0.000 0.208 224 L C 2.669 179.254 176.870 -0.475 0.000 1.085 224 L CA 1.091 55.568 54.840 -0.604 0.000 0.755 224 L CB -1.101 40.449 42.059 -0.848 0.000 0.904 224 L HN 0.219 nan 8.230 nan 0.000 0.435 225 A N -0.194 122.376 122.820 -0.417 0.000 2.119 225 A HA -0.119 4.202 4.320 0.001 0.000 0.216 225 A C 2.438 179.659 177.584 -0.605 0.000 1.152 225 A CA 1.245 52.946 52.037 -0.561 0.000 0.708 225 A CB -0.449 18.332 19.000 -0.365 0.000 0.805 225 A HN 0.490 nan 8.150 nan 0.000 0.460 226 S N -1.298 114.183 115.700 -0.365 0.000 2.474 226 S HA 0.256 4.726 4.470 0.001 0.000 0.235 226 S C 1.544 176.020 174.600 -0.207 0.000 0.997 226 S CA 1.204 59.283 58.200 -0.203 0.000 0.949 226 S CB -0.627 62.482 63.200 -0.152 0.000 0.766 226 S HN 1.899 nan 8.310 nan 0.000 0.517 227 G N 0.275 108.908 108.800 -0.278 0.000 2.143 227 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 227 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 227 G C 0.758 175.625 174.900 -0.055 0.000 0.991 227 G CA 0.452 45.553 45.100 0.002 0.000 0.689 227 G HN 0.581 nan 8.290 nan 0.000 0.522 228 S N -1.627 113.936 115.700 -0.229 0.000 2.496 228 S HA 0.202 4.673 4.470 0.001 0.000 0.224 228 S C 1.123 175.608 174.600 -0.191 0.000 0.996 228 S CA 0.977 59.045 58.200 -0.220 0.000 0.927 228 S CB 0.382 63.398 63.200 -0.308 0.000 0.774 228 S HN 1.095 nan 8.310 nan 0.000 0.524 229 C N 2.120 121.276 119.300 -0.241 0.000 3.235 229 C HA 0.317 4.777 4.460 0.001 0.000 0.198 229 C C 0.571 175.652 174.990 0.151 0.000 1.527 229 C CA -0.874 58.128 59.018 -0.027 0.000 1.167 229 C CB -1.124 26.604 27.740 -0.019 0.000 1.938 229 C HN 0.293 nan 8.230 nan 0.000 0.593 230 D N 0.095 120.618 120.400 0.205 0.000 2.265 230 D HA -0.136 4.504 4.640 0.001 0.000 0.208 230 D C 1.258 177.733 176.300 0.291 0.000 0.977 230 D CA 1.271 55.451 54.000 0.300 0.000 0.871 230 D CB -0.118 40.800 40.800 0.197 0.000 0.925 230 D HN 0.780 nan 8.370 nan 0.000 0.485 231 Y N 0.424 120.797 120.300 0.121 0.000 2.716 231 Y HA -0.035 4.515 4.550 0.000 0.000 0.302 231 Y C 1.726 177.699 175.900 0.121 0.000 1.160 231 Y CA 0.268 58.420 58.100 0.088 0.000 1.362 231 Y CB 0.047 38.547 38.460 0.068 0.000 0.988 231 Y HN -0.034 nan 8.280 nan 0.000 0.546 232 L N -0.419 120.978 121.223 0.291 0.000 2.611 232 L HA 0.015 4.356 4.340 0.001 0.000 0.229 232 L C 1.129 178.128 176.870 0.215 0.000 1.137 232 L CA -0.092 54.923 54.840 0.292 0.000 0.901 232 L CB -0.260 42.094 42.059 0.491 0.000 1.098 232 L HN -0.042 nan 8.230 nan 0.000 0.456 233 T N -0.201 114.334 114.554 -0.032 0.000 2.905 233 T HA 0.188 4.539 4.350 0.001 0.000 0.299 233 T C 1.260 175.759 174.700 -0.336 0.000 1.024 233 T CA 1.341 63.176 62.100 -0.443 0.000 1.151 233 T CB 0.420 69.037 68.868 -0.418 0.000 0.987 233 T HN 0.683 nan 8.240 nan 0.000 0.535 234 G N 3.277 111.841 108.800 -0.393 0.000 2.194 234 G HA2 -0.228 3.733 3.960 0.001 0.000 0.236 234 G HA3 -0.228 3.733 3.960 0.001 0.000 0.236 234 G C 0.044 174.817 174.900 -0.212 0.000 0.987 234 G CA 0.339 45.280 45.100 -0.265 0.000 0.635 234 G HN 0.962 nan 8.290 nan 0.000 0.520 235 Q N 0.660 120.345 119.800 -0.191 0.000 2.337 235 Q HA 0.534 4.874 4.340 0.001 0.000 0.270 235 Q C 0.021 175.762 176.000 -0.432 0.000 1.002 235 Q CA 0.005 55.589 55.803 -0.365 0.000 0.888 235 Q CB 1.258 29.610 28.738 -0.642 0.000 1.222 235 Q HN 0.392 nan 8.270 nan 0.000 0.400 236 V N 6.227 125.831 119.914 -0.516 0.000 2.328 236 V HA 0.356 4.476 4.120 0.001 0.000 0.278 236 V C -0.794 174.796 176.094 -0.840 0.000 1.021 236 V CA -0.481 61.482 62.300 -0.561 0.000 0.838 236 V CB 0.301 31.793 31.823 -0.552 0.000 0.999 236 V HN 0.663 nan 8.190 nan 0.000 0.447 237 F N 3.500 123.173 119.950 -0.462 0.000 2.404 237 F HA 0.383 4.910 4.527 0.000 0.000 0.345 237 F C 0.137 175.668 175.800 -0.448 0.000 1.110 237 F CA -0.413 57.371 58.000 -0.360 0.000 1.130 237 F CB 0.971 39.877 39.000 -0.156 0.000 1.129 237 F HN 0.481 nan 8.300 nan 0.000 0.500 238 W N 5.926 127.310 121.300 0.139 0.000 2.120 238 W HA 0.382 5.041 4.660 -0.000 0.000 0.371 238 W C -0.218 176.318 176.519 0.029 0.000 0.865 238 W CA -0.447 56.907 57.345 0.015 0.000 1.529 238 W CB 0.445 29.806 29.460 -0.166 0.000 1.623 238 W HN 0.293 nan 8.180 nan 0.000 0.325 239 L N 3.557 124.908 121.223 0.212 0.000 2.480 239 L HA 0.256 4.596 4.340 0.001 0.000 0.243 239 L C 0.844 177.786 176.870 0.120 0.000 1.315 239 L CA 0.145 55.060 54.840 0.124 0.000 1.231 239 L CB -0.185 41.908 42.059 0.055 0.000 1.444 239 L HN 0.542 nan 8.230 nan 0.000 0.409 240 A N 0.962 123.863 122.820 0.136 0.000 2.610 240 A HA 0.426 4.746 4.320 0.001 0.000 0.291 240 A C 1.304 178.963 177.584 0.124 0.000 1.116 240 A CA 0.272 52.383 52.037 0.124 0.000 0.963 240 A CB 0.236 19.329 19.000 0.155 0.000 1.220 240 A HN 0.680 nan 8.150 nan 0.000 0.530 241 G N -0.751 108.097 108.800 0.081 0.000 2.296 241 G HA2 0.085 4.046 3.960 0.001 0.000 0.282 241 G HA3 0.085 4.046 3.960 0.001 0.000 0.282 241 G C 1.543 176.472 174.900 0.048 0.000 1.014 241 G CA 1.199 46.329 45.100 0.051 0.000 0.812 241 G HN 2.230 nan 8.290 nan 0.000 0.508 242 G N -1.940 106.895 108.800 0.058 0.000 2.175 242 G HA2 -0.007 3.953 3.960 0.001 0.000 0.244 242 G HA3 -0.007 3.953 3.960 0.001 0.000 0.244 242 G C 0.439 175.360 174.900 0.034 0.000 0.982 242 G CA 0.306 45.420 45.100 0.023 0.000 0.641 242 G HN 2.015 nan 8.290 nan 0.000 0.527 243 F N 3.593 123.499 119.950 -0.075 0.000 2.506 243 F HA 0.602 5.129 4.527 -0.000 0.000 0.351 243 F C -1.559 174.187 175.800 -0.089 0.000 1.136 243 F CA -1.786 56.182 58.000 -0.053 0.000 1.298 243 F CB 0.712 39.729 39.000 0.029 0.000 1.145 243 F HN 0.069 nan 8.300 nan 0.000 0.593 244 P HA 0.224 nan 4.420 nan 0.000 0.296 244 P C -1.169 175.929 177.300 -0.336 0.000 1.301 244 P CA -0.616 61.895 63.100 -0.981 0.000 0.862 244 P CB 1.555 32.509 31.700 -1.244 0.000 1.046 245 M N 3.265 122.754 119.600 -0.184 0.000 2.146 245 M HA 0.283 4.764 4.480 0.001 0.000 0.357 245 M C 0.147 176.398 176.300 -0.083 0.000 1.261 245 M CA -0.654 54.586 55.300 -0.100 0.000 1.106 245 M CB 0.223 32.785 32.600 -0.064 0.000 1.612 245 M HN 0.241 nan 8.290 nan 0.000 0.470 246 I N 2.412 122.938 120.570 -0.073 0.000 2.342 246 I HA 0.156 4.326 4.170 0.001 0.000 0.291 246 I C 0.629 176.734 176.117 -0.021 0.000 1.010 246 I CA -0.657 60.615 61.300 -0.048 0.000 1.308 246 I CB 0.538 38.502 38.000 -0.060 0.000 1.400 246 I HN 0.642 nan 8.210 nan 0.000 0.488 247 E N 6.788 126.996 120.200 0.013 0.000 2.585 247 E HA -0.013 4.337 4.350 0.001 0.000 0.252 247 E C -0.178 176.446 176.600 0.040 0.000 0.981 247 E CA 0.249 56.671 56.400 0.037 0.000 0.943 247 E CB 0.523 30.262 29.700 0.064 0.000 0.923 247 E HN 0.405 nan 8.360 nan 0.000 0.486 248 R N 3.242 123.761 120.500 0.032 0.000 2.541 248 R HA 0.274 4.615 4.340 0.001 0.000 0.254 248 R C -0.165 176.242 176.300 0.178 0.000 1.130 248 R CA -0.887 55.226 56.100 0.022 0.000 1.152 248 R CB 0.311 30.583 30.300 -0.047 0.000 1.222 248 R HN 0.547 nan 8.270 nan 0.000 0.579 249 W N 1.120 122.420 121.300 0.001 0.000 2.160 249 W HA 0.110 4.771 4.660 0.001 0.000 0.352 249 W C -1.825 174.695 176.519 0.003 0.000 1.288 249 W CA -1.807 55.539 57.345 0.002 0.000 1.279 249 W CB -1.082 28.378 29.460 0.000 0.000 1.181 249 W HN 0.321 nan 8.180 nan 0.000 0.593 250 P HA 0.168 nan 4.420 nan 0.000 0.266 250 P C 0.801 178.168 177.300 0.111 0.000 1.195 250 P CA 2.063 65.227 63.100 0.107 0.000 0.768 250 P CB 0.420 32.144 31.700 0.040 0.000 0.838 251 G N 1.712 110.560 108.800 0.080 0.000 2.268 251 G HA2 -0.264 3.697 3.960 0.001 0.000 0.240 251 G HA3 -0.264 3.697 3.960 0.001 0.000 0.240 251 G C 0.183 175.125 174.900 0.069 0.000 1.010 251 G CA -0.158 44.983 45.100 0.068 0.000 0.618 251 G HN 0.474 nan 8.290 nan 0.000 0.516 252 M N 1.917 121.570 119.600 0.088 0.000 2.217 252 M HA 0.404 4.884 4.480 0.001 0.000 0.354 252 M C -1.295 175.029 176.300 0.040 0.000 1.225 252 M CA -1.391 53.947 55.300 0.062 0.000 1.137 252 M CB 0.074 32.712 32.600 0.063 0.000 1.576 252 M HN 0.045 nan 8.290 nan 0.000 0.461 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.110 63.100 0.016 0.000 0.800 253 P CB 0.000 31.706 31.700 0.010 0.000 0.726