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 1ub3_1_D DATA FIRST_RESID 2 DATA SEQUENCE DLAAHIDHTL LKPTATLEEV AKAAEEALEY GFYGLCIPPS YVAWVRARYP DATA SEQUENCE HAPFRLVTVV GFPLGYQEKE VKALEAALAC ARGADEVDMV LHLGRAKAGD DATA SEQUENCE LDYLEAEVRA VREAVPQAVL KVILETGYFS PEEIARLAEA AIRGGADFLK DATA SEQUENCE TSTGFGPRGA SLEDVALLVR VAQGRAQVKA AGGIRDRETA LRMLKAGASR DATA SEQUENCE LGTSSGVALV A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.470 176.300 0.283 0.000 2.045 2 D CA 0.000 54.106 54.000 0.176 0.000 0.868 2 D CB 0.000 40.876 40.800 0.127 0.000 0.688 3 L N 3.970 125.326 121.223 0.223 0.000 2.046 3 L HA 0.180 4.520 4.340 -0.001 0.000 0.208 3 L C 2.291 179.356 176.870 0.326 0.000 1.077 3 L CA 2.687 57.686 54.840 0.265 0.000 0.747 3 L CB -0.996 41.149 42.059 0.144 0.000 0.896 3 L HN 0.742 nan 8.230 nan 0.000 0.432 4 A N -0.426 122.556 122.820 0.270 0.000 2.032 4 A HA -0.157 4.163 4.320 -0.001 0.000 0.221 4 A C 2.270 180.056 177.584 0.337 0.000 1.165 4 A CA 1.600 53.849 52.037 0.353 0.000 0.645 4 A CB -1.097 17.994 19.000 0.151 0.000 0.807 4 A HN 0.568 nan 8.150 nan 0.000 0.453 5 A N -1.873 121.074 122.820 0.213 0.000 2.239 5 A HA 0.001 4.321 4.320 -0.001 0.000 0.209 5 A C 1.327 178.829 177.584 -0.136 0.000 1.171 5 A CA 0.839 52.934 52.037 0.097 0.000 0.768 5 A CB -0.583 18.403 19.000 -0.023 0.000 0.790 5 A HN 0.693 nan 8.150 nan 0.000 0.478 6 H N -1.498 117.661 119.070 0.148 0.000 2.923 6 H HA 0.361 4.917 4.556 -0.001 0.000 0.268 6 H C -0.507 174.859 175.328 0.063 0.000 1.148 6 H CA -0.177 55.897 56.048 0.043 0.000 1.146 6 H CB 0.523 30.305 29.762 0.034 0.000 1.607 6 H HN 0.349 nan 8.280 nan 0.000 0.566 7 I N 1.656 122.364 120.570 0.230 0.000 2.404 7 I HA 0.118 4.287 4.170 -0.001 0.000 0.293 7 I C -0.435 175.743 176.117 0.102 0.000 0.992 7 I CA -0.677 60.698 61.300 0.125 0.000 1.149 7 I CB 2.063 40.105 38.000 0.070 0.000 1.315 7 I HN -0.145 nan 8.210 nan 0.000 0.446 8 D N 4.616 125.019 120.400 0.005 0.000 2.467 8 D HA 0.111 4.750 4.640 -0.001 0.000 0.220 8 D C -0.004 176.231 176.300 -0.107 0.000 1.103 8 D CA -0.062 53.932 54.000 -0.010 0.000 0.886 8 D CB 0.301 41.075 40.800 -0.044 0.000 1.025 8 D HN 0.388 nan 8.370 nan 0.000 0.514 9 H N 2.068 120.944 119.070 -0.324 0.000 3.091 9 H HA 0.091 4.647 4.556 -0.001 0.000 0.289 9 H C -0.473 174.675 175.328 -0.299 0.000 0.995 9 H CA 0.346 56.092 56.048 -0.504 0.000 1.461 9 H CB 0.527 29.914 29.762 -0.624 0.000 1.510 9 H HN 0.139 nan 8.280 nan 0.000 0.546 10 T N 6.456 120.764 114.554 -0.410 0.000 2.823 10 T HA 0.317 4.666 4.350 -0.001 0.000 0.279 10 T C -0.582 173.898 174.700 -0.366 0.000 0.998 10 T CA -0.774 61.126 62.100 -0.334 0.000 0.994 10 T CB 1.439 70.197 68.868 -0.184 0.000 0.960 10 T HN 0.418 nan 8.240 nan 0.000 0.448 11 L N 4.259 125.319 121.223 -0.272 0.000 2.529 11 L HA 0.492 4.831 4.340 -0.001 0.000 0.258 11 L C -0.753 176.061 176.870 -0.094 0.000 1.032 11 L CA 0.013 54.733 54.840 -0.200 0.000 0.899 11 L CB 0.465 42.380 42.059 -0.240 0.000 1.174 11 L HN 0.700 nan 8.230 nan 0.000 0.458 12 L N 4.021 125.244 121.223 -0.000 0.000 3.229 12 L HA 0.270 4.609 4.340 -0.001 0.000 0.286 12 L C 0.484 177.516 176.870 0.270 0.000 1.239 12 L CA -0.503 54.402 54.840 0.108 0.000 1.035 12 L CB 0.188 42.333 42.059 0.144 0.000 1.408 12 L HN 0.531 nan 8.230 nan 0.000 0.593 13 K N -0.180 120.327 120.400 0.178 0.000 2.382 13 K HA 0.188 4.508 4.320 -0.001 0.000 0.275 13 K C -1.873 174.832 176.600 0.175 0.000 1.009 13 K CA -1.155 55.257 56.287 0.209 0.000 0.970 13 K CB 0.544 33.095 32.500 0.085 0.000 0.934 13 K HN -0.244 nan 8.250 nan 0.000 0.479 14 P HA -0.227 nan 4.420 nan 0.000 0.216 14 P C 0.881 178.235 177.300 0.089 0.000 1.154 14 P CA 1.673 64.844 63.100 0.118 0.000 0.865 14 P CB -0.096 31.671 31.700 0.111 0.000 0.789 15 T N -3.956 110.643 114.554 0.076 0.000 3.235 15 T HA 0.471 4.821 4.350 -0.001 0.000 0.251 15 T C 0.727 175.456 174.700 0.049 0.000 1.060 15 T CA -0.318 61.816 62.100 0.056 0.000 0.949 15 T CB -0.898 67.992 68.868 0.037 0.000 1.020 15 T HN 0.103 nan 8.240 nan 0.000 0.564 16 A N 2.603 125.458 122.820 0.058 0.000 2.566 16 A HA 0.454 4.774 4.320 -0.001 0.000 0.245 16 A C 1.031 178.604 177.584 -0.019 0.000 1.056 16 A CA -0.018 52.016 52.037 -0.005 0.000 0.757 16 A CB -0.331 18.656 19.000 -0.020 0.000 0.979 16 A HN 0.704 nan 8.150 nan 0.000 0.508 17 T N 0.703 115.191 114.554 -0.110 0.000 2.912 17 T HA 0.426 4.776 4.350 -0.001 0.000 0.280 17 T C 1.087 175.562 174.700 -0.375 0.000 0.989 17 T CA -0.401 61.622 62.100 -0.129 0.000 0.995 17 T CB 0.709 69.525 68.868 -0.087 0.000 1.077 17 T HN 0.500 nan 8.240 nan 0.000 0.531 18 L N 0.554 121.563 121.223 -0.357 0.000 2.042 18 L HA 0.014 4.354 4.340 -0.001 0.000 0.210 18 L C 2.712 179.289 176.870 -0.488 0.000 1.076 18 L CA 2.080 56.554 54.840 -0.611 0.000 0.749 18 L CB -1.033 40.709 42.059 -0.529 0.000 0.893 18 L HN 0.990 nan 8.230 nan 0.000 0.432 19 E N -0.638 119.402 120.200 -0.266 0.000 2.085 19 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 19 E C 1.980 178.504 176.600 -0.126 0.000 0.994 19 E CA 1.647 57.962 56.400 -0.142 0.000 0.801 19 E CB -0.088 29.566 29.700 -0.077 0.000 0.743 19 E HN 0.647 nan 8.360 nan 0.000 0.453 20 E N -0.316 119.784 120.200 -0.167 0.000 2.106 20 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 20 E C 2.159 178.652 176.600 -0.179 0.000 0.984 20 E CA 1.066 57.380 56.400 -0.143 0.000 0.806 20 E CB 0.203 29.819 29.700 -0.141 0.000 0.750 20 E HN 0.147 nan 8.360 nan 0.000 0.458 21 V N 1.301 121.028 119.914 -0.312 0.000 2.343 21 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 21 V C 2.307 178.356 176.094 -0.074 0.000 1.051 21 V CA 1.818 63.938 62.300 -0.301 0.000 1.036 21 V CB -0.651 30.821 31.823 -0.584 0.000 0.654 21 V HN 0.317 nan 8.190 nan 0.000 0.451 22 A N 0.088 122.905 122.820 -0.005 0.000 1.902 22 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 22 A C 2.343 180.036 177.584 0.181 0.000 1.181 22 A CA 2.255 54.464 52.037 0.288 0.000 0.623 22 A CB -0.516 18.683 19.000 0.332 0.000 0.818 22 A HN 0.561 nan 8.150 nan 0.000 0.443 23 K N -0.227 120.220 120.400 0.077 0.000 2.097 23 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 23 K C 2.052 178.703 176.600 0.085 0.000 1.049 23 K CA 1.288 57.625 56.287 0.083 0.000 0.933 23 K CB -0.338 32.192 32.500 0.050 0.000 0.717 23 K HN 0.343 nan 8.250 nan 0.000 0.442 24 A N 1.036 123.866 122.820 0.016 0.000 1.930 24 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 24 A C 2.335 179.923 177.584 0.008 0.000 1.175 24 A CA 1.631 53.671 52.037 0.005 0.000 0.627 24 A CB -0.724 18.158 19.000 -0.197 0.000 0.815 24 A HN 0.489 nan 8.150 nan 0.000 0.443 25 A N -0.358 122.395 122.820 -0.112 0.000 1.898 25 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 25 A C 1.932 179.422 177.584 -0.157 0.000 1.181 25 A CA 1.639 53.473 52.037 -0.339 0.000 0.620 25 A CB -0.390 18.250 19.000 -0.600 0.000 0.819 25 A HN 0.436 nan 8.150 nan 0.000 0.442 26 E N 0.300 120.510 120.200 0.017 0.000 2.077 26 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 26 E C 1.891 178.580 176.600 0.148 0.000 0.989 26 E CA 1.415 57.892 56.400 0.128 0.000 0.800 26 E CB -0.406 29.395 29.700 0.168 0.000 0.746 26 E HN 0.787 nan 8.360 nan 0.000 0.452 27 E N 0.795 121.111 120.200 0.193 0.000 2.106 27 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 27 E C 2.062 178.801 176.600 0.232 0.000 0.984 27 E CA 0.914 57.486 56.400 0.286 0.000 0.806 27 E CB -0.115 29.780 29.700 0.324 0.000 0.750 27 E HN 0.189 nan 8.360 nan 0.000 0.458 28 A N 1.293 124.251 122.820 0.230 0.000 1.933 28 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 28 A C 2.186 179.854 177.584 0.140 0.000 1.175 28 A CA 1.102 53.275 52.037 0.227 0.000 0.628 28 A CB -0.563 18.373 19.000 -0.107 0.000 0.814 28 A HN 0.117 nan 8.150 nan 0.000 0.444 29 L N -1.126 120.196 121.223 0.165 0.000 2.023 29 L HA -0.165 4.175 4.340 -0.001 0.000 0.205 29 L C 2.663 179.533 176.870 -0.000 0.000 1.073 29 L CA 1.709 56.631 54.840 0.137 0.000 0.745 29 L CB -0.602 41.555 42.059 0.164 0.000 0.900 29 L HN 0.532 nan 8.230 nan 0.000 0.435 30 E N 0.459 120.641 120.200 -0.030 0.000 2.021 30 E HA -0.268 4.082 4.350 -0.001 0.000 0.200 30 E C 1.870 178.237 176.600 -0.388 0.000 1.015 30 E CA 2.050 58.324 56.400 -0.209 0.000 0.824 30 E CB -0.387 29.179 29.700 -0.223 0.000 0.762 30 E HN 0.458 nan 8.360 nan 0.000 0.454 31 Y N -0.614 119.450 120.300 -0.394 0.000 2.511 31 Y HA 0.289 4.839 4.550 -0.000 0.000 0.279 31 Y C 1.386 176.944 175.900 -0.570 0.000 1.157 31 Y CA 0.519 58.263 58.100 -0.592 0.000 1.300 31 Y CB 0.329 38.143 38.460 -1.076 0.000 1.052 31 Y HN 0.281 nan 8.280 nan 0.000 0.529 32 G N 0.386 109.022 108.800 -0.273 0.000 2.272 32 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.280 32 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.280 32 G C -0.314 174.563 174.900 -0.038 0.000 1.067 32 G CA -0.438 44.597 45.100 -0.109 0.000 0.902 32 G HN 0.135 nan 8.290 nan 0.000 0.500 33 F N -0.887 119.124 119.950 0.103 0.000 2.518 33 F HA 0.361 4.887 4.527 -0.000 0.000 0.359 33 F C 1.659 177.544 175.800 0.142 0.000 1.118 33 F CA -0.480 57.576 58.000 0.094 0.000 1.287 33 F CB 0.347 39.358 39.000 0.019 0.000 1.132 33 F HN 0.192 nan 8.300 nan 0.000 0.587 34 Y N 1.583 122.036 120.300 0.256 0.000 2.207 34 Y HA 0.056 4.605 4.550 -0.001 0.000 0.287 34 Y C 1.199 177.205 175.900 0.178 0.000 1.156 34 Y CA 1.385 59.580 58.100 0.157 0.000 1.182 34 Y CB -0.248 38.258 38.460 0.077 0.000 0.979 34 Y HN 0.496 nan 8.280 nan 0.000 0.521 35 G N -0.642 108.339 108.800 0.301 0.000 2.672 35 G HA2 0.480 4.439 3.960 -0.001 0.000 0.292 35 G HA3 0.480 4.439 3.960 -0.001 0.000 0.292 35 G C -2.415 172.505 174.900 0.035 0.000 1.375 35 G CA -0.751 44.454 45.100 0.174 0.000 0.890 35 G HN 0.112 nan 8.290 nan 0.000 0.476 36 L N 0.853 122.017 121.223 -0.098 0.000 2.342 36 L HA 0.665 5.004 4.340 -0.001 0.000 0.276 36 L C -0.631 176.141 176.870 -0.163 0.000 0.997 36 L CA -0.823 53.853 54.840 -0.273 0.000 0.838 36 L CB 1.314 42.935 42.059 -0.731 0.000 1.224 36 L HN 0.596 nan 8.230 nan 0.000 0.416 37 C N 7.461 126.660 119.300 -0.169 0.000 2.255 37 C HA 0.839 5.299 4.460 -0.001 0.000 0.326 37 C C -0.048 174.845 174.990 -0.161 0.000 1.258 37 C CA -0.511 58.420 59.018 -0.145 0.000 1.676 37 C CB -1.159 26.491 27.740 -0.150 0.000 2.314 37 C HN 0.744 nan 8.230 nan 0.000 0.509 38 I N 4.059 124.564 120.570 -0.108 0.000 3.239 38 I HA 0.766 4.936 4.170 -0.001 0.000 0.314 38 I C -2.887 173.219 176.117 -0.019 0.000 1.126 38 I CA -3.153 58.108 61.300 -0.066 0.000 0.973 38 I CB 0.086 38.069 38.000 -0.028 0.000 1.252 38 I HN 0.258 nan 8.210 nan 0.000 0.463 39 P HA 0.177 nan 4.420 nan 0.000 0.267 39 P C -2.107 175.225 177.300 0.055 0.000 1.200 39 P CA -0.780 62.357 63.100 0.063 0.000 0.772 39 P CB -0.105 31.704 31.700 0.181 0.000 0.855 40 P HA -0.204 nan 4.420 nan 0.000 0.216 40 P C 1.066 178.355 177.300 -0.018 0.000 1.150 40 P CA 1.781 64.874 63.100 -0.012 0.000 0.843 40 P CB -0.485 31.200 31.700 -0.026 0.000 0.787 41 S N -3.021 112.618 115.700 -0.102 0.000 2.603 41 S HA -0.057 4.413 4.470 -0.001 0.000 0.229 41 S C 1.324 175.777 174.600 -0.246 0.000 0.972 41 S CA 0.356 58.435 58.200 -0.203 0.000 0.935 41 S CB -1.277 61.725 63.200 -0.331 0.000 0.769 41 S HN 0.233 nan 8.310 nan 0.000 0.536 42 Y N -0.060 120.267 120.300 0.045 0.000 2.481 42 Y HA 0.350 4.900 4.550 -0.001 0.000 0.247 42 Y C 2.005 178.010 175.900 0.175 0.000 1.151 42 Y CA -0.474 57.685 58.100 0.098 0.000 1.238 42 Y CB 0.339 38.824 38.460 0.042 0.000 1.179 42 Y HN 0.104 nan 8.280 nan 0.000 0.524 43 V N 0.217 120.272 119.914 0.235 0.000 2.255 43 V HA -0.370 3.750 4.120 -0.001 0.000 0.247 43 V C 2.490 178.704 176.094 0.200 0.000 1.051 43 V CA 2.200 64.614 62.300 0.190 0.000 1.018 43 V CB -1.004 30.884 31.823 0.109 0.000 0.641 43 V HN 0.497 nan 8.190 nan 0.000 0.445 44 A N -1.124 121.800 122.820 0.173 0.000 1.883 44 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 44 A C 1.969 179.667 177.584 0.190 0.000 1.186 44 A CA 2.198 54.322 52.037 0.144 0.000 0.624 44 A CB -1.021 18.048 19.000 0.115 0.000 0.822 44 A HN 0.730 nan 8.150 nan 0.000 0.444 45 W N 0.527 121.897 121.300 0.116 0.000 2.335 45 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 45 W C 2.103 178.721 176.519 0.164 0.000 1.213 45 W CA 2.474 59.900 57.345 0.135 0.000 1.274 45 W CB -0.348 29.227 29.460 0.191 0.000 1.148 45 W HN 0.116 nan 8.180 nan 0.000 0.498 46 V N 1.003 121.194 119.914 0.461 0.000 2.343 46 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 46 V C 2.414 178.636 176.094 0.214 0.000 1.051 46 V CA 2.249 64.786 62.300 0.394 0.000 1.036 46 V CB -1.032 31.046 31.823 0.426 0.000 0.654 46 V HN 0.076 nan 8.190 nan 0.000 0.451 47 R N 0.987 121.568 120.500 0.135 0.000 2.096 47 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 47 R C 2.072 178.332 176.300 -0.067 0.000 1.127 47 R CA 1.821 57.944 56.100 0.039 0.000 0.968 47 R CB -0.951 29.367 30.300 0.029 0.000 0.861 47 R HN 0.479 nan 8.270 nan 0.000 0.440 48 A N -0.477 122.267 122.820 -0.127 0.000 2.016 48 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 48 A C 2.101 179.479 177.584 -0.344 0.000 1.162 48 A CA 1.245 53.152 52.037 -0.215 0.000 0.662 48 A CB -0.281 18.596 19.000 -0.206 0.000 0.812 48 A HN 0.240 nan 8.150 nan 0.000 0.450 49 R N -1.389 118.822 120.500 -0.482 0.000 2.140 49 R HA 0.060 4.399 4.340 -0.001 0.000 0.213 49 R C -0.539 175.337 176.300 -0.706 0.000 1.059 49 R CA 0.947 56.606 56.100 -0.735 0.000 1.000 49 R CB -0.275 29.287 30.300 -1.230 0.000 0.910 49 R HN 0.460 nan 8.270 nan 0.000 0.455 50 Y N 0.805 120.990 120.300 -0.192 0.000 2.553 50 Y HA 0.369 4.918 4.550 -0.001 0.000 0.369 50 Y C -1.780 173.993 175.900 -0.212 0.000 0.964 50 Y CA -2.543 55.477 58.100 -0.133 0.000 1.156 50 Y CB 1.380 39.830 38.460 -0.017 0.000 1.218 50 Y HN 0.113 nan 8.280 nan 0.000 0.630 51 P HA -0.187 nan 4.420 nan 0.000 0.221 51 P C 0.199 177.196 177.300 -0.505 0.000 1.145 51 P CA 1.812 64.681 63.100 -0.386 0.000 0.795 51 P CB 0.289 31.671 31.700 -0.530 0.000 0.775 52 H N -1.273 117.739 119.070 -0.096 0.000 2.581 52 H HA 0.481 5.036 4.556 -0.001 0.000 0.275 52 H C 0.629 175.847 175.328 -0.185 0.000 1.126 52 H CA -0.459 55.519 56.048 -0.117 0.000 1.097 52 H CB 0.091 29.802 29.762 -0.086 0.000 1.626 52 H HN 0.106 nan 8.280 nan 0.000 0.565 53 A N 2.436 125.136 122.820 -0.200 0.000 2.587 53 A HA 0.012 4.331 4.320 -0.001 0.000 0.235 53 A C -0.815 176.465 177.584 -0.506 0.000 1.044 53 A CA -0.707 51.024 52.037 -0.510 0.000 0.754 53 A CB 0.287 18.540 19.000 -1.246 0.000 0.968 53 A HN 0.285 nan 8.150 nan 0.000 0.509 54 P HA 0.031 nan 4.420 nan 0.000 0.231 54 P C 0.163 177.336 177.300 -0.212 0.000 1.168 54 P CA 0.395 63.363 63.100 -0.219 0.000 0.779 54 P CB -0.168 31.470 31.700 -0.103 0.000 0.844 55 F N 0.367 120.266 119.950 -0.085 0.000 2.418 55 F HA 0.527 5.054 4.527 -0.000 0.000 0.341 55 F C 0.610 176.326 175.800 -0.139 0.000 1.120 55 F CA -1.854 56.072 58.000 -0.124 0.000 1.232 55 F CB -0.028 38.952 39.000 -0.035 0.000 1.175 55 F HN -0.375 nan 8.300 nan 0.000 0.569 56 R N 2.558 123.110 120.500 0.087 0.000 2.490 56 R HA 0.355 4.695 4.340 -0.001 0.000 0.280 56 R C -0.908 175.533 176.300 0.235 0.000 1.077 56 R CA -0.928 55.211 56.100 0.064 0.000 1.065 56 R CB 1.183 31.469 30.300 -0.023 0.000 1.003 56 R HN 0.750 nan 8.270 nan 0.000 0.470 57 L N 3.616 124.955 121.223 0.194 0.000 2.260 57 L HA 0.291 4.631 4.340 -0.001 0.000 0.289 57 L C -0.789 176.133 176.870 0.086 0.000 1.057 57 L CA -0.323 54.627 54.840 0.184 0.000 0.811 57 L CB 1.327 43.498 42.059 0.186 0.000 1.184 57 L HN 0.270 nan 8.230 nan 0.000 0.429 58 V N 4.232 124.171 119.914 0.041 0.000 2.769 58 V HA 0.768 4.888 4.120 -0.001 0.000 0.312 58 V C 0.087 176.159 176.094 -0.036 0.000 1.061 58 V CA -0.485 61.813 62.300 -0.003 0.000 0.931 58 V CB 1.862 33.668 31.823 -0.029 0.000 1.010 58 V HN 0.850 nan 8.190 nan 0.000 0.433 59 T N 1.742 116.266 114.554 -0.051 0.000 2.778 59 T HA 0.726 5.076 4.350 -0.001 0.000 0.293 59 T C -1.371 173.249 174.700 -0.134 0.000 1.144 59 T CA -0.199 61.847 62.100 -0.089 0.000 1.010 59 T CB 1.940 70.782 68.868 -0.042 0.000 1.325 59 T HN 0.931 nan 8.240 nan 0.000 0.515 60 V N 0.046 119.840 119.914 -0.201 0.000 2.715 60 V HA 0.973 5.093 4.120 -0.001 0.000 0.310 60 V C -0.905 175.148 176.094 -0.068 0.000 1.054 60 V CA -0.677 61.484 62.300 -0.231 0.000 0.928 60 V CB 1.459 32.843 31.823 -0.731 0.000 1.007 60 V HN 0.640 nan 8.190 nan 0.000 0.437 61 V N 2.770 122.703 119.914 0.032 0.000 2.656 61 V HA 0.786 4.905 4.120 -0.001 0.000 0.307 61 V C 1.048 177.216 176.094 0.124 0.000 1.051 61 V CA 0.304 62.646 62.300 0.070 0.000 0.893 61 V CB 1.244 33.098 31.823 0.053 0.000 0.999 61 V HN 1.736 nan 8.190 nan 0.000 0.426 62 G N 3.704 112.565 108.800 0.102 0.000 2.341 62 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.292 62 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.292 62 G C -0.363 174.583 174.900 0.077 0.000 1.021 62 G CA 0.778 45.926 45.100 0.081 0.000 0.905 62 G HN 0.719 nan 8.290 nan 0.000 0.508 63 F N 0.957 120.857 119.950 -0.083 0.000 2.421 63 F HA 0.664 5.191 4.527 -0.000 0.000 0.337 63 F C -0.792 174.876 175.800 -0.219 0.000 1.105 63 F CA -1.979 55.940 58.000 -0.135 0.000 1.049 63 F CB 1.869 40.799 39.000 -0.117 0.000 1.139 63 F HN -0.036 nan 8.300 nan 0.000 0.479 64 P HA 0.161 nan 4.420 nan 0.000 0.275 64 P C 0.853 177.797 177.300 -0.595 0.000 1.310 64 P CA 0.387 62.735 63.100 -1.254 0.000 0.904 64 P CB 0.578 31.268 31.700 -1.682 0.000 1.381 65 L N -0.819 120.103 121.223 -0.502 0.000 2.341 65 L HA 0.197 4.536 4.340 -0.001 0.000 0.214 65 L C 1.811 178.343 176.870 -0.565 0.000 1.115 65 L CA 1.002 55.492 54.840 -0.583 0.000 0.820 65 L CB -1.015 40.509 42.059 -0.891 0.000 0.944 65 L HN 0.106 nan 8.230 nan 0.000 0.452 66 G N 0.594 109.177 108.800 -0.361 0.000 2.189 66 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.267 66 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.267 66 G C 0.582 175.386 174.900 -0.160 0.000 0.975 66 G CA 0.735 45.726 45.100 -0.181 0.000 0.644 66 G HN 0.699 nan 8.290 nan 0.000 0.537 67 Y N -0.573 119.582 120.300 -0.243 0.000 2.583 67 Y HA 0.698 5.248 4.550 -0.001 0.000 0.294 67 Y C 1.053 176.891 175.900 -0.103 0.000 1.170 67 Y CA -0.843 57.026 58.100 -0.386 0.000 1.265 67 Y CB 0.111 38.271 38.460 -0.499 0.000 1.119 67 Y HN 0.204 nan 8.280 nan 0.000 0.522 68 Q N 1.827 121.756 119.800 0.215 0.000 2.417 68 Q HA 0.073 4.413 4.340 -0.001 0.000 0.241 68 Q C 0.116 176.229 176.000 0.188 0.000 1.008 68 Q CA -0.084 55.824 55.803 0.174 0.000 0.901 68 Q CB 0.575 29.384 28.738 0.119 0.000 1.259 68 Q HN 0.317 nan 8.270 nan 0.000 0.489 69 E N 1.285 121.576 120.200 0.150 0.000 2.415 69 E HA -0.115 4.234 4.350 -0.001 0.000 0.262 69 E C 0.550 177.230 176.600 0.134 0.000 1.038 69 E CA 0.079 56.573 56.400 0.157 0.000 0.921 69 E CB 0.554 30.314 29.700 0.101 0.000 0.950 69 E HN 0.546 nan 8.360 nan 0.000 0.438 70 K N 2.450 122.924 120.400 0.122 0.000 2.063 70 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 70 K C 1.215 177.833 176.600 0.029 0.000 1.048 70 K CA 1.772 58.085 56.287 0.044 0.000 0.928 70 K CB 0.120 32.579 32.500 -0.067 0.000 0.713 70 K HN 0.291 nan 8.250 nan 0.000 0.442 71 E N 0.211 120.429 120.200 0.030 0.000 2.153 71 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 71 E C 1.881 178.499 176.600 0.030 0.000 0.988 71 E CA 1.042 57.455 56.400 0.022 0.000 0.811 71 E CB 0.018 29.731 29.700 0.021 0.000 0.746 71 E HN 0.092 nan 8.360 nan 0.000 0.466 72 V N 0.944 120.884 119.914 0.044 0.000 2.379 72 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 72 V C 1.912 178.032 176.094 0.044 0.000 1.044 72 V CA 1.558 63.884 62.300 0.043 0.000 1.036 72 V CB -0.296 31.558 31.823 0.053 0.000 0.664 72 V HN 0.198 nan 8.190 nan 0.000 0.453 73 K N 0.486 120.918 120.400 0.055 0.000 2.057 73 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 73 K C 2.310 178.933 176.600 0.039 0.000 1.049 73 K CA 1.487 57.806 56.287 0.054 0.000 0.931 73 K CB -0.396 32.145 32.500 0.068 0.000 0.714 73 K HN 0.462 nan 8.250 nan 0.000 0.440 74 A N 1.623 124.461 122.820 0.030 0.000 1.898 74 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 74 A C 2.143 179.739 177.584 0.021 0.000 1.181 74 A CA 1.225 53.275 52.037 0.022 0.000 0.620 74 A CB -0.547 18.460 19.000 0.013 0.000 0.819 74 A HN 0.278 nan 8.150 nan 0.000 0.442 75 L N 0.201 121.437 121.223 0.021 0.000 2.017 75 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 75 L C 2.215 179.096 176.870 0.019 0.000 1.073 75 L CA 2.901 57.752 54.840 0.018 0.000 0.745 75 L CB -0.764 41.306 42.059 0.018 0.000 0.894 75 L HN 0.591 nan 8.230 nan 0.000 0.432 76 E N -0.423 119.791 120.200 0.022 0.000 2.077 76 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 76 E C 2.082 178.693 176.600 0.019 0.000 0.989 76 E CA 1.263 57.676 56.400 0.020 0.000 0.800 76 E CB -0.240 29.475 29.700 0.025 0.000 0.746 76 E HN 0.652 nan 8.360 nan 0.000 0.452 77 A N 1.212 124.046 122.820 0.023 0.000 1.877 77 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 77 A C 2.436 180.032 177.584 0.021 0.000 1.186 77 A CA 1.892 53.942 52.037 0.023 0.000 0.620 77 A CB -0.923 18.094 19.000 0.027 0.000 0.822 77 A HN 0.430 nan 8.150 nan 0.000 0.443 78 A N -0.613 122.219 122.820 0.020 0.000 1.902 78 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 78 A C 2.144 179.738 177.584 0.017 0.000 1.181 78 A CA 1.801 53.849 52.037 0.018 0.000 0.623 78 A CB -0.636 18.373 19.000 0.015 0.000 0.818 78 A HN 0.680 nan 8.150 nan 0.000 0.443 79 L N -0.344 120.888 121.223 0.016 0.000 2.083 79 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 79 L C 2.665 179.545 176.870 0.018 0.000 1.083 79 L CA 2.078 56.926 54.840 0.015 0.000 0.752 79 L CB -0.764 41.302 42.059 0.012 0.000 0.899 79 L HN 0.347 nan 8.230 nan 0.000 0.433 80 A N -1.389 121.442 122.820 0.018 0.000 1.877 80 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 80 A C 2.379 179.980 177.584 0.027 0.000 1.186 80 A CA 1.842 53.892 52.037 0.022 0.000 0.620 80 A CB -1.431 17.579 19.000 0.017 0.000 0.822 80 A HN 0.609 nan 8.150 nan 0.000 0.443 81 C N -1.045 118.270 119.300 0.025 0.000 2.446 81 C HA 0.112 4.572 4.460 -0.001 0.000 0.277 81 C C 3.308 178.312 174.990 0.022 0.000 1.275 81 C CA 0.625 59.658 59.018 0.026 0.000 1.727 81 C CB -1.331 26.424 27.740 0.025 0.000 2.010 81 C HN 0.702 nan 8.230 nan 0.000 0.486 82 A N 0.443 123.275 122.820 0.019 0.000 1.978 82 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 82 A C 2.155 179.750 177.584 0.017 0.000 1.170 82 A CA 1.339 53.386 52.037 0.016 0.000 0.636 82 A CB -0.482 18.527 19.000 0.014 0.000 0.810 82 A HN 0.691 nan 8.150 nan 0.000 0.448 83 R N -1.782 118.733 120.500 0.024 0.000 2.313 83 R HA 0.184 4.523 4.340 -0.001 0.000 0.199 83 R C 1.223 177.545 176.300 0.037 0.000 0.958 83 R CA 0.593 56.711 56.100 0.031 0.000 1.047 83 R CB 0.073 30.396 30.300 0.039 0.000 0.955 83 R HN 0.658 nan 8.270 nan 0.000 0.481 84 G N -0.591 108.229 108.800 0.033 0.000 2.485 84 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.181 84 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.181 84 G C 0.073 175.001 174.900 0.046 0.000 0.999 84 G CA -0.259 44.863 45.100 0.036 0.000 0.721 84 G HN 0.374 nan 8.290 nan 0.000 0.486 85 A N 0.723 123.572 122.820 0.048 0.000 2.477 85 A HA 0.530 4.849 4.320 -0.001 0.000 0.246 85 A C 1.012 178.622 177.584 0.043 0.000 1.078 85 A CA 0.934 53.001 52.037 0.049 0.000 0.770 85 A CB 0.284 19.307 19.000 0.039 0.000 1.011 85 A HN 0.184 nan 8.150 nan 0.000 0.494 86 D N 0.916 121.345 120.400 0.050 0.000 2.301 86 D HA 0.058 4.698 4.640 -0.001 0.000 0.206 86 D C 0.117 176.450 176.300 0.054 0.000 0.979 86 D CA 1.037 55.067 54.000 0.049 0.000 0.874 86 D CB 0.492 41.323 40.800 0.052 0.000 0.968 86 D HN 0.799 nan 8.370 nan 0.000 0.510 87 E N 0.228 120.455 120.200 0.046 0.000 2.383 87 E HA 0.459 4.809 4.350 -0.001 0.000 0.275 87 E C -0.907 175.701 176.600 0.014 0.000 0.918 87 E CA -0.924 55.497 56.400 0.035 0.000 0.764 87 E CB 3.395 33.108 29.700 0.023 0.000 1.252 87 E HN -0.170 nan 8.360 nan 0.000 0.449 88 V N -1.344 118.578 119.914 0.013 0.000 2.638 88 V HA 0.565 4.685 4.120 -0.001 0.000 0.306 88 V C -1.359 174.738 176.094 0.004 0.000 1.052 88 V CA -0.909 61.394 62.300 0.004 0.000 0.885 88 V CB 1.876 33.710 31.823 0.019 0.000 0.999 88 V HN 0.527 nan 8.190 nan 0.000 0.424 89 D N 6.416 126.807 120.400 -0.015 0.000 2.454 89 D HA 0.537 5.177 4.640 -0.001 0.000 0.225 89 D C 0.114 176.447 176.300 0.055 0.000 1.081 89 D CA 0.017 54.022 54.000 0.008 0.000 0.864 89 D CB 1.550 42.331 40.800 -0.032 0.000 1.040 89 D HN 0.918 nan 8.370 nan 0.000 0.517 90 M N -0.226 119.424 119.600 0.084 0.000 2.367 90 M HA 0.657 5.136 4.480 -0.001 0.000 0.339 90 M C -0.896 175.487 176.300 0.138 0.000 1.177 90 M CA -0.853 54.513 55.300 0.109 0.000 1.068 90 M CB 1.488 34.139 32.600 0.087 0.000 1.602 90 M HN -0.155 nan 8.290 nan 0.000 0.457 91 V N 3.801 123.803 119.914 0.147 0.000 2.481 91 V HA 0.405 4.524 4.120 -0.001 0.000 0.286 91 V C 0.399 176.561 176.094 0.114 0.000 1.042 91 V CA -0.825 61.550 62.300 0.125 0.000 0.928 91 V CB 1.379 33.243 31.823 0.069 0.000 0.986 91 V HN 0.827 nan 8.190 nan 0.000 0.462 92 L N 3.097 124.396 121.223 0.126 0.000 2.472 92 L HA 0.274 4.614 4.340 -0.001 0.000 0.260 92 L C 0.734 177.717 176.870 0.189 0.000 1.209 92 L CA -0.457 54.477 54.840 0.157 0.000 0.817 92 L CB 0.180 42.320 42.059 0.135 0.000 1.106 92 L HN 0.655 nan 8.230 nan 0.000 0.479 93 H N 2.660 121.823 119.070 0.156 0.000 3.015 93 H HA 0.104 4.660 4.556 -0.001 0.000 0.268 93 H C 0.639 176.024 175.328 0.095 0.000 1.113 93 H CA 0.049 56.180 56.048 0.140 0.000 1.479 93 H CB 0.681 30.560 29.762 0.195 0.000 1.493 93 H HN 0.488 nan 8.280 nan 0.000 0.486 94 L N 3.671 125.002 121.223 0.180 0.000 2.275 94 L HA -0.022 4.318 4.340 -0.001 0.000 0.215 94 L C 2.455 179.477 176.870 0.253 0.000 1.119 94 L CA 0.953 55.935 54.840 0.237 0.000 0.790 94 L CB -0.156 41.948 42.059 0.074 0.000 0.919 94 L HN 0.612 nan 8.230 nan 0.000 0.443 95 G N -0.322 108.672 108.800 0.323 0.000 2.396 95 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.214 95 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.214 95 G C 1.775 176.769 174.900 0.157 0.000 1.166 95 G CA -0.021 45.236 45.100 0.262 0.000 0.793 95 G HN 0.108 nan 8.290 nan 0.000 0.533 96 R N 0.760 121.290 120.500 0.050 0.000 2.090 96 R HA 0.107 4.447 4.340 -0.001 0.000 0.228 96 R C 2.882 179.153 176.300 -0.047 0.000 1.110 96 R CA 1.137 57.066 56.100 -0.285 0.000 0.973 96 R CB -0.862 28.954 30.300 -0.806 0.000 0.869 96 R HN 0.341 nan 8.270 nan 0.000 0.440 97 A N 1.431 124.294 122.820 0.071 0.000 1.877 97 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 97 A C 2.166 179.804 177.584 0.091 0.000 1.186 97 A CA 1.740 53.786 52.037 0.016 0.000 0.620 97 A CB -0.313 18.655 19.000 -0.052 0.000 0.822 97 A HN 0.107 nan 8.150 nan 0.000 0.443 98 K N 0.459 121.019 120.400 0.266 0.000 2.103 98 K HA 0.003 4.322 4.320 -0.001 0.000 0.207 98 K C 1.729 178.405 176.600 0.126 0.000 1.048 98 K CA 1.682 58.143 56.287 0.289 0.000 0.930 98 K CB -0.596 32.014 32.500 0.183 0.000 0.716 98 K HN 0.335 nan 8.250 nan 0.000 0.444 99 A N -0.657 122.199 122.820 0.060 0.000 2.206 99 A HA 0.239 4.559 4.320 -0.001 0.000 0.211 99 A C 1.422 179.010 177.584 0.007 0.000 1.158 99 A CA 0.942 52.988 52.037 0.015 0.000 0.761 99 A CB -0.699 18.285 19.000 -0.028 0.000 0.801 99 A HN 0.571 nan 8.150 nan 0.000 0.473 100 G N -0.408 108.398 108.800 0.011 0.000 2.143 100 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.248 100 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.248 100 G C 0.032 174.927 174.900 -0.008 0.000 0.991 100 G CA 0.359 45.458 45.100 -0.001 0.000 0.689 100 G HN 0.524 nan 8.290 nan 0.000 0.522 101 D N 0.779 121.169 120.400 -0.017 0.000 2.551 101 D HA 0.323 4.963 4.640 -0.001 0.000 0.223 101 D C 2.024 178.347 176.300 0.038 0.000 1.144 101 D CA -0.353 53.647 54.000 -0.000 0.000 1.025 101 D CB -0.394 40.381 40.800 -0.042 0.000 1.085 101 D HN 0.367 nan 8.370 nan 0.000 0.506 102 L N 1.137 122.374 121.223 0.022 0.000 2.131 102 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 102 L C 1.674 178.567 176.870 0.039 0.000 1.092 102 L CA 0.718 55.571 54.840 0.022 0.000 0.759 102 L CB -0.098 41.962 42.059 0.001 0.000 0.903 102 L HN 0.156 nan 8.230 nan 0.000 0.435 103 D N -0.650 119.776 120.400 0.043 0.000 2.144 103 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 103 D C 1.911 178.237 176.300 0.044 0.000 0.984 103 D CA 1.198 55.218 54.000 0.033 0.000 0.834 103 D CB -0.170 40.647 40.800 0.028 0.000 0.955 103 D HN 0.321 nan 8.370 nan 0.000 0.465 104 Y N 1.327 121.605 120.300 -0.037 0.000 2.145 104 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 104 Y C 2.184 178.068 175.900 -0.027 0.000 1.145 104 Y CA 1.342 59.415 58.100 -0.045 0.000 1.148 104 Y CB -0.214 38.192 38.460 -0.089 0.000 0.981 104 Y HN -0.088 nan 8.280 nan 0.000 0.507 105 L N 0.032 121.369 121.223 0.190 0.000 2.017 105 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 105 L C 2.544 179.425 176.870 0.017 0.000 1.073 105 L CA 2.010 56.924 54.840 0.122 0.000 0.745 105 L CB -0.755 41.359 42.059 0.092 0.000 0.894 105 L HN 0.300 nan 8.230 nan 0.000 0.432 106 E N 0.434 120.635 120.200 0.001 0.000 2.077 106 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 106 E C 2.215 178.786 176.600 -0.048 0.000 0.989 106 E CA 1.208 57.599 56.400 -0.016 0.000 0.800 106 E CB 0.033 29.726 29.700 -0.012 0.000 0.746 106 E HN 0.460 nan 8.360 nan 0.000 0.452 107 A N 1.577 124.340 122.820 -0.094 0.000 1.902 107 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 107 A C 1.956 179.443 177.584 -0.163 0.000 1.181 107 A CA 1.792 53.746 52.037 -0.138 0.000 0.623 107 A CB -0.622 18.261 19.000 -0.195 0.000 0.818 107 A HN 0.546 nan 8.150 nan 0.000 0.443 108 E N -0.441 119.630 120.200 -0.215 0.000 2.152 108 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 108 E C 1.611 178.183 176.600 -0.047 0.000 0.983 108 E CA 1.210 57.519 56.400 -0.152 0.000 0.818 108 E CB -0.467 29.147 29.700 -0.143 0.000 0.758 108 E HN 0.252 nan 8.360 nan 0.000 0.467 109 V N 1.325 121.226 119.914 -0.022 0.000 2.358 109 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 109 V C 2.594 178.688 176.094 -0.000 0.000 1.047 109 V CA 1.959 64.264 62.300 0.008 0.000 1.035 109 V CB -0.586 31.249 31.823 0.020 0.000 0.658 109 V HN 0.193 nan 8.190 nan 0.000 0.452 110 R N 1.118 121.608 120.500 -0.017 0.000 2.081 110 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 110 R C 2.165 178.456 176.300 -0.015 0.000 1.131 110 R CA 1.912 58.003 56.100 -0.015 0.000 0.960 110 R CB -0.974 29.311 30.300 -0.025 0.000 0.856 110 R HN 0.448 nan 8.270 nan 0.000 0.436 111 A N -0.409 122.394 122.820 -0.028 0.000 1.902 111 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 111 A C 2.320 179.901 177.584 -0.004 0.000 1.181 111 A CA 1.842 53.865 52.037 -0.023 0.000 0.623 111 A CB -0.719 18.258 19.000 -0.039 0.000 0.818 111 A HN 0.187 nan 8.150 nan 0.000 0.443 112 V N 0.074 119.991 119.914 0.004 0.000 2.358 112 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 112 V C 2.634 178.740 176.094 0.021 0.000 1.047 112 V CA 2.272 64.583 62.300 0.018 0.000 1.035 112 V CB -0.866 30.975 31.823 0.030 0.000 0.658 112 V HN 0.684 nan 8.190 nan 0.000 0.452 113 R N 1.095 121.607 120.500 0.020 0.000 2.096 113 R HA -0.217 4.123 4.340 -0.001 0.000 0.240 113 R C 2.061 178.372 176.300 0.019 0.000 1.139 113 R CA 2.170 58.284 56.100 0.023 0.000 0.952 113 R CB -0.547 29.765 30.300 0.020 0.000 0.854 113 R HN 0.620 nan 8.270 nan 0.000 0.436 114 E N -0.763 119.444 120.200 0.011 0.000 2.208 114 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 114 E C 1.793 178.399 176.600 0.011 0.000 0.988 114 E CA 0.881 57.286 56.400 0.009 0.000 0.828 114 E CB -0.042 29.659 29.700 0.002 0.000 0.763 114 E HN 0.529 nan 8.360 nan 0.000 0.478 115 A N 1.118 123.945 122.820 0.012 0.000 1.970 115 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 115 A C 1.563 179.157 177.584 0.017 0.000 1.170 115 A CA 0.922 52.967 52.037 0.014 0.000 0.645 115 A CB 0.127 19.135 19.000 0.014 0.000 0.816 115 A HN 0.157 nan 8.150 nan 0.000 0.447 116 V N -3.485 116.442 119.914 0.022 0.000 2.320 116 V HA 0.327 4.446 4.120 -0.001 0.000 0.257 116 V C -1.802 174.309 176.094 0.029 0.000 0.996 116 V CA -1.196 61.120 62.300 0.026 0.000 0.928 116 V CB 0.761 32.601 31.823 0.030 0.000 1.169 116 V HN 0.185 nan 8.190 nan 0.000 0.475 117 P HA -0.188 nan 4.420 nan 0.000 0.216 117 P C 1.197 178.517 177.300 0.032 0.000 1.150 117 P CA 1.570 64.686 63.100 0.027 0.000 0.843 117 P CB 0.408 32.120 31.700 0.020 0.000 0.787 118 Q N -0.971 118.848 119.800 0.031 0.000 2.425 118 Q HA 0.294 4.633 4.340 -0.001 0.000 0.204 118 Q C 1.045 177.072 176.000 0.045 0.000 0.933 118 Q CA -0.081 55.742 55.803 0.035 0.000 0.939 118 Q CB 0.125 28.880 28.738 0.028 0.000 1.044 118 Q HN 0.192 nan 8.270 nan 0.000 0.513 119 A N 0.680 123.529 122.820 0.048 0.000 2.252 119 A HA 0.469 4.788 4.320 -0.001 0.000 0.305 119 A C -0.216 177.414 177.584 0.077 0.000 1.097 119 A CA -0.533 51.538 52.037 0.057 0.000 0.849 119 A CB 0.902 19.931 19.000 0.048 0.000 1.142 119 A HN 0.055 nan 8.150 nan 0.000 0.499 120 V N 1.380 121.349 119.914 0.093 0.000 2.432 120 V HA 0.263 4.383 4.120 -0.001 0.000 0.271 120 V C -0.352 175.810 176.094 0.112 0.000 1.046 120 V CA -0.127 62.253 62.300 0.134 0.000 0.945 120 V CB 0.772 32.692 31.823 0.163 0.000 0.992 120 V HN 0.669 nan 8.190 nan 0.000 0.471 121 L N 7.620 128.923 121.223 0.133 0.000 2.280 121 L HA 0.521 4.860 4.340 -0.001 0.000 0.287 121 L C -0.126 176.836 176.870 0.154 0.000 1.023 121 L CA 0.029 54.935 54.840 0.110 0.000 0.819 121 L CB 0.842 42.953 42.059 0.088 0.000 1.212 121 L HN 0.528 nan 8.230 nan 0.000 0.420 122 K N 4.716 125.184 120.400 0.113 0.000 2.182 122 K HA 0.635 4.954 4.320 -0.001 0.000 0.262 122 K C -1.291 175.378 176.600 0.115 0.000 0.957 122 K CA -0.916 55.455 56.287 0.141 0.000 0.842 122 K CB 2.470 34.987 32.500 0.030 0.000 1.099 122 K HN 0.374 nan 8.250 nan 0.000 0.438 123 V N 4.650 124.643 119.914 0.131 0.000 2.357 123 V HA 0.319 4.438 4.120 -0.001 0.000 0.284 123 V C -0.043 176.121 176.094 0.117 0.000 1.018 123 V CA -0.823 61.544 62.300 0.111 0.000 0.841 123 V CB 1.104 32.983 31.823 0.093 0.000 0.991 123 V HN 0.647 nan 8.190 nan 0.000 0.437 124 I N 5.791 126.437 120.570 0.126 0.000 2.352 124 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 124 I C 0.971 177.170 176.117 0.136 0.000 1.036 124 I CA -0.022 61.361 61.300 0.138 0.000 1.336 124 I CB 1.125 39.227 38.000 0.170 0.000 1.407 124 I HN 0.582 nan 8.210 nan 0.000 0.497 125 L N 4.182 125.487 121.223 0.136 0.000 2.477 125 L HA 0.143 4.483 4.340 -0.001 0.000 0.220 125 L C 0.658 177.694 176.870 0.276 0.000 1.106 125 L CA 0.100 55.029 54.840 0.147 0.000 0.851 125 L CB -0.312 41.804 42.059 0.096 0.000 0.994 125 L HN 0.645 nan 8.230 nan 0.000 0.462 126 E N 1.403 121.743 120.200 0.233 0.000 2.240 126 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 126 E C 1.195 177.972 176.600 0.295 0.000 1.385 126 E CA 0.639 57.179 56.400 0.233 0.000 0.686 126 E CB -1.005 28.875 29.700 0.300 0.000 1.125 126 E HN 0.585 nan 8.360 nan 0.000 0.359 127 T N -2.350 112.335 114.554 0.219 0.000 2.869 127 T HA -0.181 4.168 4.350 -0.001 0.000 0.270 127 T C 1.921 176.680 174.700 0.098 0.000 1.082 127 T CA 1.239 63.478 62.100 0.233 0.000 1.123 127 T CB -0.345 68.603 68.868 0.133 0.000 0.856 127 T HN 0.467 nan 8.240 nan 0.000 0.499 128 G N -0.326 108.426 108.800 -0.079 0.000 2.501 128 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.220 128 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.220 128 G C 0.929 175.610 174.900 -0.365 0.000 1.114 128 G CA 0.398 45.350 45.100 -0.246 0.000 0.757 128 G HN 0.623 nan 8.290 nan 0.000 0.559 129 Y N -0.938 119.150 120.300 -0.353 0.000 2.457 129 Y HA 0.424 4.973 4.550 -0.001 0.000 0.263 129 Y C 0.038 175.393 175.900 -0.909 0.000 1.164 129 Y CA -0.990 56.680 58.100 -0.717 0.000 1.274 129 Y CB 0.155 37.963 38.460 -1.086 0.000 1.097 129 Y HN 0.032 nan 8.280 nan 0.000 0.523 130 F N -1.433 118.597 119.950 0.132 0.000 2.593 130 F HA 0.475 5.002 4.527 -0.001 0.000 0.320 130 F C 0.455 176.286 175.800 0.052 0.000 1.060 130 F CA -1.919 56.135 58.000 0.089 0.000 0.940 130 F CB 0.965 40.017 39.000 0.087 0.000 1.268 130 F HN -0.332 nan 8.300 nan 0.000 0.475 131 S N 0.675 116.523 115.700 0.247 0.000 2.614 131 S HA 0.358 4.828 4.470 -0.001 0.000 0.265 131 S C -2.195 172.481 174.600 0.127 0.000 1.303 131 S CA -0.989 57.294 58.200 0.138 0.000 1.000 131 S CB 1.417 64.680 63.200 0.105 0.000 0.935 131 S HN 0.376 nan 8.310 nan 0.000 0.551 132 P HA -0.108 nan 4.420 nan 0.000 0.216 132 P C 1.036 178.367 177.300 0.051 0.000 1.153 132 P CA 1.365 64.502 63.100 0.061 0.000 0.858 132 P CB -0.019 31.706 31.700 0.042 0.000 0.789 133 E N -0.390 119.839 120.200 0.048 0.000 2.110 133 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 133 E C 1.941 178.558 176.600 0.028 0.000 0.988 133 E CA 1.150 57.570 56.400 0.033 0.000 0.804 133 E CB -0.765 28.955 29.700 0.032 0.000 0.745 133 E HN 0.421 nan 8.360 nan 0.000 0.458 134 E N 0.170 120.401 120.200 0.052 0.000 2.047 134 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 134 E C 2.117 178.683 176.600 -0.057 0.000 0.987 134 E CA 0.856 57.268 56.400 0.019 0.000 0.799 134 E CB -0.165 29.610 29.700 0.126 0.000 0.752 134 E HN 0.263 nan 8.360 nan 0.000 0.449 135 I N 1.253 121.827 120.570 0.008 0.000 2.208 135 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 135 I C 2.577 178.678 176.117 -0.026 0.000 1.097 135 I CA 0.985 62.278 61.300 -0.012 0.000 1.363 135 I CB -0.366 37.673 38.000 0.066 0.000 1.051 135 I HN 0.087 nan 8.210 nan 0.000 0.413 136 A N 0.901 123.717 122.820 -0.006 0.000 1.902 136 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 136 A C 2.421 179.992 177.584 -0.022 0.000 1.181 136 A CA 1.525 53.557 52.037 -0.007 0.000 0.623 136 A CB -0.550 18.451 19.000 0.002 0.000 0.818 136 A HN 0.328 nan 8.150 nan 0.000 0.443 137 R N -0.543 119.937 120.500 -0.034 0.000 2.092 137 R HA -0.002 4.338 4.340 -0.001 0.000 0.231 137 R C 2.049 178.313 176.300 -0.060 0.000 1.119 137 R CA 1.325 57.400 56.100 -0.041 0.000 0.970 137 R CB -0.493 29.782 30.300 -0.041 0.000 0.864 137 R HN 0.524 nan 8.270 nan 0.000 0.440 138 L N 0.090 121.251 121.223 -0.104 0.000 2.056 138 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 138 L C 2.698 179.534 176.870 -0.055 0.000 1.078 138 L CA 1.182 55.951 54.840 -0.119 0.000 0.749 138 L CB -0.699 41.221 42.059 -0.231 0.000 0.901 138 L HN 0.219 nan 8.230 nan 0.000 0.433 139 A N 0.101 122.898 122.820 -0.038 0.000 1.902 139 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 139 A C 2.202 179.782 177.584 -0.008 0.000 1.181 139 A CA 1.884 53.915 52.037 -0.010 0.000 0.623 139 A CB -0.429 18.570 19.000 -0.002 0.000 0.818 139 A HN 0.368 nan 8.150 nan 0.000 0.443 140 E N 0.231 120.423 120.200 -0.014 0.000 2.077 140 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 140 E C 2.043 178.639 176.600 -0.008 0.000 0.989 140 E CA 1.552 57.946 56.400 -0.010 0.000 0.800 140 E CB -0.473 29.220 29.700 -0.011 0.000 0.746 140 E HN 0.468 nan 8.360 nan 0.000 0.452 141 A N 0.697 123.510 122.820 -0.011 0.000 1.902 141 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 141 A C 2.430 180.016 177.584 0.002 0.000 1.181 141 A CA 2.098 54.131 52.037 -0.005 0.000 0.623 141 A CB -1.005 17.991 19.000 -0.007 0.000 0.818 141 A HN 0.372 nan 8.150 nan 0.000 0.443 142 A N -0.153 122.670 122.820 0.006 0.000 1.902 142 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 142 A C 2.121 179.716 177.584 0.017 0.000 1.181 142 A CA 1.497 53.545 52.037 0.019 0.000 0.623 142 A CB -0.575 18.443 19.000 0.030 0.000 0.818 142 A HN 0.499 nan 8.150 nan 0.000 0.443 143 I N -0.913 119.662 120.570 0.009 0.000 2.226 143 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 143 I C 2.718 178.837 176.117 0.003 0.000 1.100 143 I CA 1.219 62.522 61.300 0.005 0.000 1.374 143 I CB -0.319 37.679 38.000 -0.003 0.000 1.057 143 I HN 0.287 nan 8.210 nan 0.000 0.413 144 R N 0.534 121.034 120.500 0.001 0.000 2.120 144 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 144 R C 2.231 178.531 176.300 -0.000 0.000 1.123 144 R CA 1.366 57.465 56.100 -0.001 0.000 0.975 144 R CB -0.590 29.708 30.300 -0.003 0.000 0.866 144 R HN 0.436 nan 8.270 nan 0.000 0.446 145 G N -0.764 108.038 108.800 0.003 0.000 2.650 145 G HA2 0.070 4.030 3.960 -0.001 0.000 0.214 145 G HA3 0.070 4.030 3.960 -0.001 0.000 0.214 145 G C 0.838 175.743 174.900 0.009 0.000 1.136 145 G CA 0.609 45.711 45.100 0.003 0.000 0.789 145 G HN 0.491 nan 8.290 nan 0.000 0.536 146 G N -1.502 107.306 108.800 0.013 0.000 2.154 146 G HA2 0.194 4.154 3.960 -0.001 0.000 0.186 146 G HA3 0.194 4.154 3.960 -0.001 0.000 0.186 146 G C 0.440 175.359 174.900 0.032 0.000 1.000 146 G CA 0.099 45.210 45.100 0.019 0.000 0.664 146 G HN 1.249 nan 8.290 nan 0.000 0.513 147 A N 0.165 123.008 122.820 0.038 0.000 2.531 147 A HA 0.498 4.817 4.320 -0.001 0.000 0.236 147 A C 1.173 178.792 177.584 0.058 0.000 1.062 147 A CA 1.054 53.128 52.037 0.062 0.000 0.760 147 A CB 0.304 19.344 19.000 0.066 0.000 0.995 147 A HN 0.220 nan 8.150 nan 0.000 0.501 148 D N 0.412 120.877 120.400 0.108 0.000 2.277 148 D HA 0.168 4.807 4.640 -0.001 0.000 0.209 148 D C -0.455 175.855 176.300 0.017 0.000 0.970 148 D CA 1.247 55.300 54.000 0.087 0.000 0.874 148 D CB 0.172 41.092 40.800 0.200 0.000 0.982 148 D HN 0.483 nan 8.370 nan 0.000 0.504 149 F N 0.037 120.002 119.950 0.025 0.000 2.588 149 F HA 0.431 4.957 4.527 -0.001 0.000 0.314 149 F C -0.526 175.292 175.800 0.029 0.000 1.069 149 F CA -0.867 57.148 58.000 0.025 0.000 0.931 149 F CB 2.020 41.037 39.000 0.028 0.000 1.260 149 F HN -0.383 nan 8.300 nan 0.000 0.465 150 L N 3.010 124.370 121.223 0.229 0.000 2.319 150 L HA 0.484 4.824 4.340 -0.001 0.000 0.281 150 L C -0.584 176.393 176.870 0.179 0.000 1.005 150 L CA -0.675 54.256 54.840 0.151 0.000 0.828 150 L CB 1.781 43.889 42.059 0.083 0.000 1.227 150 L HN 0.505 nan 8.230 nan 0.000 0.415 151 K N 1.065 121.557 120.400 0.152 0.000 2.206 151 K HA 0.301 4.620 4.320 -0.001 0.000 0.264 151 K C 1.083 177.751 176.600 0.113 0.000 0.967 151 K CA -0.357 56.008 56.287 0.130 0.000 0.844 151 K CB 1.771 34.337 32.500 0.110 0.000 1.099 151 K HN 0.672 nan 8.250 nan 0.000 0.441 152 T N -0.275 114.338 114.554 0.098 0.000 2.737 152 T HA -0.022 4.327 4.350 -0.001 0.000 0.265 152 T C 0.423 175.180 174.700 0.094 0.000 1.038 152 T CA 0.781 62.934 62.100 0.088 0.000 1.144 152 T CB -0.096 68.811 68.868 0.065 0.000 0.866 152 T HN 0.453 nan 8.240 nan 0.000 0.434 153 S N -0.013 115.743 115.700 0.093 0.000 2.607 153 S HA 0.498 4.967 4.470 -0.001 0.000 0.273 153 S C 0.854 175.541 174.600 0.145 0.000 1.148 153 S CA -0.321 57.935 58.200 0.093 0.000 0.833 153 S CB 1.743 64.970 63.200 0.045 0.000 1.130 153 S HN 0.492 nan 8.310 nan 0.000 0.470 154 T N -2.024 112.620 114.554 0.150 0.000 3.035 154 T HA 0.384 4.734 4.350 -0.001 0.000 0.259 154 T C 1.533 176.464 174.700 0.386 0.000 1.078 154 T CA 0.987 63.249 62.100 0.270 0.000 1.132 154 T CB -0.446 68.391 68.868 -0.053 0.000 0.900 154 T HN 1.909 nan 8.240 nan 0.000 0.480 155 G N 0.548 109.454 108.800 0.177 0.000 2.175 155 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.244 155 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.244 155 G C 0.375 175.173 174.900 -0.170 0.000 0.982 155 G CA 0.157 45.276 45.100 0.031 0.000 0.641 155 G HN 0.536 nan 8.290 nan 0.000 0.527 156 F N 1.321 121.228 119.950 -0.072 0.000 2.746 156 F HA 0.489 5.016 4.527 -0.001 0.000 0.320 156 F C 1.844 177.573 175.800 -0.119 0.000 1.097 156 F CA 0.035 57.971 58.000 -0.106 0.000 1.195 156 F CB 0.627 39.517 39.000 -0.184 0.000 1.056 156 F HN 0.362 nan 8.300 nan 0.000 0.562 157 G N 0.447 109.253 108.800 0.010 0.000 2.543 157 G HA2 0.286 4.246 3.960 -0.001 0.000 0.267 157 G HA3 0.286 4.246 3.960 -0.001 0.000 0.267 157 G C -1.392 173.397 174.900 -0.184 0.000 1.406 157 G CA -0.675 44.367 45.100 -0.097 0.000 1.048 157 G HN -0.082 nan 8.290 nan 0.000 0.548 158 P HA 0.023 nan 4.420 nan 0.000 0.216 158 P C 0.528 177.707 177.300 -0.201 0.000 1.150 158 P CA 1.148 64.064 63.100 -0.307 0.000 0.837 158 P CB 0.090 31.492 31.700 -0.497 0.000 0.786 159 R N -3.590 116.797 120.500 -0.189 0.000 2.756 159 R HA 0.656 4.996 4.340 -0.001 0.000 0.273 159 R C -0.205 176.039 176.300 -0.093 0.000 1.030 159 R CA -0.880 55.146 56.100 -0.123 0.000 0.887 159 R CB 0.160 30.396 30.300 -0.108 0.000 1.274 159 R HN -0.079 nan 8.270 nan 0.000 0.461 160 G N -0.055 108.705 108.800 -0.066 0.000 2.782 160 G HA2 0.601 4.561 3.960 -0.001 0.000 0.201 160 G HA3 0.601 4.561 3.960 -0.001 0.000 0.201 160 G C -0.695 174.192 174.900 -0.022 0.000 1.374 160 G CA -0.574 44.502 45.100 -0.040 0.000 1.039 160 G HN 0.721 nan 8.290 nan 0.000 0.576 161 A N -0.463 122.352 122.820 -0.008 0.000 2.407 161 A HA 0.562 4.882 4.320 -0.001 0.000 0.248 161 A C 0.624 178.206 177.584 -0.004 0.000 1.082 161 A CA 0.588 52.627 52.037 0.003 0.000 0.785 161 A CB 0.032 19.039 19.000 0.011 0.000 1.020 161 A HN 1.698 nan 8.150 nan 0.000 0.489 162 S N 1.479 117.181 115.700 0.003 0.000 2.570 162 S HA 0.561 5.031 4.470 -0.001 0.000 0.286 162 S C 0.621 175.224 174.600 0.005 0.000 1.099 162 S CA -0.790 57.409 58.200 -0.000 0.000 0.913 162 S CB 1.045 64.244 63.200 -0.002 0.000 1.085 162 S HN 0.538 nan 8.310 nan 0.000 0.480 163 L N 0.984 122.209 121.223 0.002 0.000 2.083 163 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 163 L C 2.869 179.743 176.870 0.007 0.000 1.083 163 L CA 1.937 56.779 54.840 0.003 0.000 0.752 163 L CB -0.527 41.532 42.059 -0.000 0.000 0.899 163 L HN 0.974 nan 8.230 nan 0.000 0.433 164 E N 0.457 120.661 120.200 0.008 0.000 2.058 164 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 164 E C 1.627 178.237 176.600 0.018 0.000 0.997 164 E CA 1.734 58.140 56.400 0.011 0.000 0.801 164 E CB 0.096 29.802 29.700 0.011 0.000 0.746 164 E HN 0.415 nan 8.360 nan 0.000 0.450 165 D N 0.116 120.529 120.400 0.021 0.000 2.092 165 D HA -0.160 4.480 4.640 -0.001 0.000 0.193 165 D C 2.129 178.447 176.300 0.030 0.000 0.994 165 D CA 1.456 55.475 54.000 0.031 0.000 0.828 165 D CB -0.425 40.396 40.800 0.035 0.000 0.963 165 D HN 0.122 nan 8.370 nan 0.000 0.450 166 V N 1.538 121.467 119.914 0.026 0.000 2.287 166 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 166 V C 2.552 178.658 176.094 0.019 0.000 1.053 166 V CA 2.014 64.329 62.300 0.026 0.000 1.027 166 V CB -0.930 30.906 31.823 0.021 0.000 0.646 166 V HN 0.204 nan 8.190 nan 0.000 0.447 167 A N -0.384 122.444 122.820 0.013 0.000 1.908 167 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 167 A C 2.275 179.865 177.584 0.010 0.000 1.181 167 A CA 2.230 54.272 52.037 0.009 0.000 0.627 167 A CB -0.591 18.413 19.000 0.007 0.000 0.818 167 A HN 0.534 nan 8.150 nan 0.000 0.445 168 L N -0.567 120.665 121.223 0.015 0.000 2.017 168 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 168 L C 2.383 179.262 176.870 0.014 0.000 1.073 168 L CA 1.526 56.376 54.840 0.016 0.000 0.745 168 L CB -0.238 41.834 42.059 0.023 0.000 0.894 168 L HN 0.422 nan 8.230 nan 0.000 0.432 169 L N -1.145 120.089 121.223 0.019 0.000 2.056 169 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 169 L C 2.482 179.356 176.870 0.006 0.000 1.078 169 L CA 0.858 55.708 54.840 0.018 0.000 0.749 169 L CB -0.555 41.523 42.059 0.032 0.000 0.901 169 L HN 0.132 nan 8.230 nan 0.000 0.433 170 V N 0.007 119.924 119.914 0.004 0.000 2.343 170 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 170 V C 2.693 178.782 176.094 -0.008 0.000 1.051 170 V CA 2.003 64.299 62.300 -0.006 0.000 1.036 170 V CB -0.626 31.194 31.823 -0.005 0.000 0.654 170 V HN 0.463 nan 8.190 nan 0.000 0.451 171 R N -0.113 120.385 120.500 -0.003 0.000 2.073 171 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 171 R C 2.187 178.485 176.300 -0.004 0.000 1.134 171 R CA 1.800 57.898 56.100 -0.003 0.000 0.952 171 R CB -0.363 29.937 30.300 0.000 0.000 0.850 171 R HN 0.359 nan 8.270 nan 0.000 0.433 172 V N 1.201 121.114 119.914 -0.002 0.000 2.427 172 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 172 V C 2.490 178.579 176.094 -0.008 0.000 1.051 172 V CA 1.816 64.114 62.300 -0.003 0.000 1.048 172 V CB -0.652 31.171 31.823 -0.000 0.000 0.666 172 V HN 0.573 nan 8.190 nan 0.000 0.456 173 A N -1.409 121.404 122.820 -0.012 0.000 1.933 173 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 173 A C 1.393 178.963 177.584 -0.024 0.000 1.175 173 A CA 1.239 53.263 52.037 -0.021 0.000 0.628 173 A CB -0.314 18.666 19.000 -0.032 0.000 0.814 173 A HN 0.583 nan 8.150 nan 0.000 0.444 174 Q N -2.678 117.109 119.800 -0.021 0.000 2.468 174 Q HA -0.241 4.098 4.340 -0.001 0.000 0.289 174 Q C 0.869 176.852 176.000 -0.027 0.000 1.299 174 Q CA 1.339 57.130 55.803 -0.020 0.000 0.838 174 Q CB -2.407 26.322 28.738 -0.015 0.000 1.195 174 Q HN 1.831 nan 8.270 nan 0.000 0.456 175 G N -0.469 108.309 108.800 -0.036 0.000 2.168 175 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.263 175 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.263 175 G C 0.857 175.725 174.900 -0.052 0.000 0.977 175 G CA 0.748 45.821 45.100 -0.046 0.000 0.659 175 G HN 0.483 nan 8.290 nan 0.000 0.533 176 R N 0.110 120.582 120.500 -0.047 0.000 2.275 176 R HA 0.523 4.863 4.340 -0.001 0.000 0.199 176 R C 1.088 177.350 176.300 -0.063 0.000 0.989 176 R CA 1.109 57.183 56.100 -0.044 0.000 1.016 176 R CB 0.221 30.503 30.300 -0.029 0.000 0.918 176 R HN 0.891 nan 8.270 nan 0.000 0.473 177 A N 0.204 122.969 122.820 -0.092 0.000 2.612 177 A HA 0.357 4.677 4.320 -0.001 0.000 0.293 177 A C -1.338 176.110 177.584 -0.227 0.000 1.075 177 A CA -0.825 51.125 52.037 -0.145 0.000 0.680 177 A CB 1.326 20.275 19.000 -0.085 0.000 1.279 177 A HN 0.037 nan 8.150 nan 0.000 0.411 178 Q N -0.273 119.249 119.800 -0.462 0.000 2.249 178 Q HA 0.646 4.985 4.340 -0.001 0.000 0.226 178 Q C -0.847 174.946 176.000 -0.345 0.000 0.983 178 Q CA -0.701 54.738 55.803 -0.606 0.000 0.930 178 Q CB 1.775 29.696 28.738 -1.362 0.000 1.193 178 Q HN 0.516 nan 8.270 nan 0.000 0.508 179 V N 1.268 121.124 119.914 -0.097 0.000 2.540 179 V HA 0.366 4.486 4.120 -0.001 0.000 0.302 179 V C -0.701 175.574 176.094 0.302 0.000 1.035 179 V CA -0.723 61.652 62.300 0.125 0.000 0.873 179 V CB 1.752 33.609 31.823 0.057 0.000 0.992 179 V HN 0.580 nan 8.190 nan 0.000 0.428 180 K N 3.524 124.117 120.400 0.322 0.000 2.358 180 K HA 0.780 5.100 4.320 -0.001 0.000 0.260 180 K C -0.420 176.247 176.600 0.111 0.000 0.956 180 K CA -0.446 55.966 56.287 0.209 0.000 0.834 180 K CB 1.578 34.137 32.500 0.100 0.000 1.102 180 K HN 0.838 nan 8.250 nan 0.000 0.431 181 A N 3.087 125.953 122.820 0.077 0.000 2.320 181 A HA 0.723 5.043 4.320 -0.001 0.000 0.287 181 A C -0.787 176.816 177.584 0.032 0.000 1.181 181 A CA -0.352 51.715 52.037 0.049 0.000 0.831 181 A CB 0.797 19.817 19.000 0.034 0.000 1.102 181 A HN 0.811 nan 8.150 nan 0.000 0.513 182 A N 1.575 124.414 122.820 0.032 0.000 2.572 182 A HA 0.919 5.238 4.320 -0.001 0.000 0.295 182 A C 0.124 177.720 177.584 0.019 0.000 1.072 182 A CA -0.069 51.983 52.037 0.024 0.000 0.691 182 A CB 1.116 20.141 19.000 0.042 0.000 1.291 182 A HN 2.801 nan 8.150 nan 0.000 0.404 183 G N -0.364 108.438 108.800 0.003 0.000 3.409 183 G HA2 0.487 4.447 3.960 -0.001 0.000 0.686 183 G HA3 0.487 4.447 3.960 -0.001 0.000 0.686 183 G C 1.297 176.175 174.900 -0.036 0.000 1.017 183 G CA 0.829 45.919 45.100 -0.018 0.000 0.854 183 G HN 2.873 nan 8.290 nan 0.000 0.508 184 G N 0.519 109.286 108.800 -0.056 0.000 2.166 184 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.260 184 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.260 184 G C 0.607 175.481 174.900 -0.044 0.000 0.986 184 G CA 0.664 45.731 45.100 -0.056 0.000 0.683 184 G HN 1.703 nan 8.290 nan 0.000 0.527 185 I N 0.802 121.349 120.570 -0.039 0.000 2.329 185 I HA 0.249 4.419 4.170 -0.001 0.000 0.295 185 I C 1.467 177.561 176.117 -0.038 0.000 1.109 185 I CA -0.465 60.816 61.300 -0.033 0.000 1.297 185 I CB 0.599 38.582 38.000 -0.027 0.000 1.433 185 I HN 0.008 nan 8.210 nan 0.000 0.509 186 R N 3.737 124.217 120.500 -0.033 0.000 2.344 186 R HA 0.151 4.490 4.340 -0.001 0.000 0.209 186 R C -0.094 176.192 176.300 -0.024 0.000 0.886 186 R CA 0.189 56.269 56.100 -0.033 0.000 1.040 186 R CB 0.277 30.556 30.300 -0.034 0.000 1.114 186 R HN 0.646 nan 8.270 nan 0.000 0.547 187 D N -0.546 119.843 120.400 -0.019 0.000 2.433 187 D HA 0.155 4.794 4.640 -0.001 0.000 0.236 187 D C 0.378 176.674 176.300 -0.007 0.000 1.026 187 D CA -0.714 53.279 54.000 -0.012 0.000 0.884 187 D CB 2.223 43.017 40.800 -0.011 0.000 1.384 187 D HN -0.262 nan 8.370 nan 0.000 0.477 188 R N 0.622 121.122 120.500 -0.000 0.000 2.105 188 R HA -0.192 4.147 4.340 -0.001 0.000 0.239 188 R C 1.883 178.183 176.300 -0.001 0.000 1.135 188 R CA 1.758 57.861 56.100 0.005 0.000 0.967 188 R CB 0.001 30.308 30.300 0.012 0.000 0.861 188 R HN 0.708 nan 8.270 nan 0.000 0.442 189 E N -0.574 119.624 120.200 -0.003 0.000 2.038 189 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 189 E C 1.492 178.086 176.600 -0.009 0.000 1.000 189 E CA 2.082 58.479 56.400 -0.006 0.000 0.803 189 E CB -0.088 29.608 29.700 -0.005 0.000 0.750 189 E HN 0.265 nan 8.360 nan 0.000 0.448 190 T N 0.763 115.312 114.554 -0.010 0.000 2.684 190 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 190 T C 1.863 176.555 174.700 -0.013 0.000 1.036 190 T CA 1.514 63.607 62.100 -0.012 0.000 1.148 190 T CB -0.448 68.412 68.868 -0.013 0.000 0.863 190 T HN 0.400 nan 8.240 nan 0.000 0.436 191 A N 1.293 124.106 122.820 -0.012 0.000 1.883 191 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 191 A C 2.327 179.896 177.584 -0.024 0.000 1.186 191 A CA 1.347 53.376 52.037 -0.013 0.000 0.624 191 A CB -0.920 18.077 19.000 -0.005 0.000 0.822 191 A HN 0.491 nan 8.150 nan 0.000 0.444 192 L N -1.253 119.956 121.223 -0.024 0.000 2.083 192 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 192 L C 2.900 179.749 176.870 -0.035 0.000 1.083 192 L CA 1.380 56.199 54.840 -0.036 0.000 0.752 192 L CB -0.504 41.541 42.059 -0.023 0.000 0.899 192 L HN 0.369 nan 8.230 nan 0.000 0.433 193 R N -0.302 120.184 120.500 -0.024 0.000 2.075 193 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 193 R C 2.316 178.605 176.300 -0.019 0.000 1.126 193 R CA 1.277 57.365 56.100 -0.019 0.000 0.963 193 R CB -0.241 30.051 30.300 -0.013 0.000 0.858 193 R HN 0.384 nan 8.270 nan 0.000 0.435 194 M N 0.487 120.077 119.600 -0.018 0.000 2.159 194 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 194 M C 2.237 178.526 176.300 -0.020 0.000 1.063 194 M CA 1.562 56.855 55.300 -0.012 0.000 1.110 194 M CB -0.359 32.238 32.600 -0.005 0.000 1.374 194 M HN 0.143 nan 8.290 nan 0.000 0.411 195 L N 0.025 121.221 121.223 -0.045 0.000 2.056 195 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 195 L C 2.624 179.458 176.870 -0.060 0.000 1.078 195 L CA 1.209 56.002 54.840 -0.077 0.000 0.749 195 L CB -0.640 41.317 42.059 -0.169 0.000 0.901 195 L HN 0.306 nan 8.230 nan 0.000 0.433 196 K N 0.556 120.927 120.400 -0.049 0.000 2.148 196 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 196 K C 1.968 178.555 176.600 -0.021 0.000 1.050 196 K CA 1.088 57.355 56.287 -0.034 0.000 0.942 196 K CB 0.002 32.486 32.500 -0.027 0.000 0.724 196 K HN 0.268 nan 8.250 nan 0.000 0.446 197 A N -0.093 122.717 122.820 -0.016 0.000 2.168 197 A HA 0.076 4.395 4.320 -0.001 0.000 0.215 197 A C 1.425 179.005 177.584 -0.006 0.000 1.152 197 A CA 1.340 53.372 52.037 -0.008 0.000 0.716 197 A CB -0.299 18.698 19.000 -0.004 0.000 0.794 197 A HN 0.570 nan 8.150 nan 0.000 0.465 198 G N -2.734 106.061 108.800 -0.008 0.000 2.296 198 G HA2 0.209 4.168 3.960 -0.001 0.000 0.188 198 G HA3 0.209 4.168 3.960 -0.001 0.000 0.188 198 G C 0.388 175.291 174.900 0.006 0.000 1.000 198 G CA -0.012 45.085 45.100 -0.005 0.000 0.672 198 G HN 1.435 nan 8.290 nan 0.000 0.483 199 A N 0.950 123.780 122.820 0.017 0.000 2.477 199 A HA 0.648 4.968 4.320 -0.001 0.000 0.246 199 A C 1.459 179.084 177.584 0.068 0.000 1.078 199 A CA 1.266 53.334 52.037 0.052 0.000 0.770 199 A CB 0.477 19.507 19.000 0.051 0.000 1.011 199 A HN 1.544 nan 8.150 nan 0.000 0.494 200 S N 1.077 116.860 115.700 0.138 0.000 2.523 200 S HA 0.368 4.837 4.470 -0.001 0.000 0.217 200 S C 0.509 175.263 174.600 0.257 0.000 0.996 200 S CA -0.132 58.181 58.200 0.189 0.000 0.921 200 S CB 0.051 63.335 63.200 0.139 0.000 0.829 200 S HN 0.748 nan 8.310 nan 0.000 0.495 201 R N 0.344 120.982 120.500 0.230 0.000 2.668 201 R HA 0.669 5.008 4.340 -0.001 0.000 0.272 201 R C -2.160 174.182 176.300 0.068 0.000 1.019 201 R CA -0.559 55.607 56.100 0.109 0.000 0.894 201 R CB 1.253 31.525 30.300 -0.047 0.000 1.228 201 R HN 0.281 nan 8.270 nan 0.000 0.460 202 L N 2.612 123.859 121.223 0.040 0.000 2.349 202 L HA 0.637 4.977 4.340 -0.001 0.000 0.278 202 L C 0.259 177.118 176.870 -0.019 0.000 0.996 202 L CA -1.132 53.718 54.840 0.017 0.000 0.825 202 L CB 2.302 44.374 42.059 0.023 0.000 1.243 202 L HN 0.823 nan 8.230 nan 0.000 0.412 203 G N 0.745 109.530 108.800 -0.025 0.000 2.329 203 G HA2 0.521 4.481 3.960 -0.001 0.000 0.309 203 G HA3 0.521 4.481 3.960 -0.001 0.000 0.309 203 G C -0.562 174.308 174.900 -0.050 0.000 1.110 203 G CA -0.125 44.949 45.100 -0.044 0.000 0.923 203 G HN 0.463 nan 8.290 nan 0.000 0.430 204 T N 0.156 114.659 114.554 -0.084 0.000 2.942 204 T HA 0.400 4.749 4.350 -0.001 0.000 0.327 204 T C 0.843 175.469 174.700 -0.123 0.000 1.360 204 T CA -0.423 61.623 62.100 -0.090 0.000 1.055 204 T CB 1.451 70.269 68.868 -0.083 0.000 1.261 204 T HN 0.196 nan 8.240 nan 0.000 0.485 205 S N 1.601 117.232 115.700 -0.114 0.000 2.548 205 S HA 0.125 4.595 4.470 -0.001 0.000 0.215 205 S C 1.170 175.719 174.600 -0.086 0.000 0.976 205 S CA -0.082 58.034 58.200 -0.140 0.000 0.908 205 S CB 0.254 63.378 63.200 -0.127 0.000 0.781 205 S HN 0.627 nan 8.310 nan 0.000 0.519 206 S N 1.472 117.126 115.700 -0.077 0.000 2.552 206 S HA 0.239 4.709 4.470 -0.001 0.000 0.246 206 S C 1.768 176.311 174.600 -0.095 0.000 1.019 206 S CA -0.218 57.944 58.200 -0.064 0.000 1.045 206 S CB 0.281 63.447 63.200 -0.057 0.000 0.784 206 S HN 0.573 nan 8.310 nan 0.000 0.453 207 G N 1.641 110.343 108.800 -0.164 0.000 2.469 207 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 207 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 207 G C 1.303 176.112 174.900 -0.150 0.000 1.150 207 G CA 1.130 45.978 45.100 -0.419 0.000 0.763 207 G HN 0.477 nan 8.290 nan 0.000 0.561 208 V N 1.317 121.138 119.914 -0.155 0.000 2.358 208 V HA -0.069 4.050 4.120 -0.001 0.000 0.246 208 V C 3.286 179.297 176.094 -0.138 0.000 1.047 208 V CA 1.919 64.060 62.300 -0.265 0.000 1.035 208 V CB -0.779 30.823 31.823 -0.368 0.000 0.658 208 V HN 0.494 nan 8.190 nan 0.000 0.452 209 A N 0.182 122.952 122.820 -0.083 0.000 1.877 209 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 209 A C 2.193 179.771 177.584 -0.010 0.000 1.186 209 A CA 1.709 53.724 52.037 -0.036 0.000 0.620 209 A CB -0.556 18.426 19.000 -0.030 0.000 0.822 209 A HN 0.500 nan 8.150 nan 0.000 0.443 210 L N -0.151 121.067 121.223 -0.009 0.000 2.042 210 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 210 L C 2.336 179.238 176.870 0.053 0.000 1.076 210 L CA 1.795 56.648 54.840 0.021 0.000 0.749 210 L CB -0.710 41.365 42.059 0.026 0.000 0.893 210 L HN 0.483 nan 8.230 nan 0.000 0.432 211 V N -4.356 115.601 119.914 0.072 0.000 3.621 211 V HA 0.563 4.682 4.120 -0.001 0.000 0.285 211 V C 0.675 176.831 176.094 0.104 0.000 1.346 211 V CA 0.202 62.563 62.300 0.103 0.000 1.104 211 V CB -0.147 31.772 31.823 0.159 0.000 0.913 211 V HN 0.221 nan 8.190 nan 0.000 0.432 212 A N 0.000 122.863 122.820 0.071 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 212 A CA 0.000 52.087 52.037 0.084 0.000 0.836 212 A CB 0.000 19.092 19.000 0.153 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486