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 3lnn_1_A DATA FIRST_RESID 10 DATA SEQUENCE ALRHEGERLV VPAESPLRRT LAVAPATRET VAAPFNLPAM IEADPAKLVK DATA SEQUENCE VLPPLAGRIV SLNKQLGDEV KAGDVLFTID SADLAQANSD AAKARAAMTM DATA SEQUENCE ARRNLDRQRE LDKSEIAAKR DFEQAQSDYD QAASESQRAD ARLAQLGAKG DATA SEQUENCE GGTLQAGGGH ILAVRSPING RVVDLNAATG AYWNDTTASL MTVADLSHVF DATA SEQUENCE VTANAQEKDL GHVYVGQSAT VKFDAYDDPQ PGKVRYVGQI LDADTRTTKV DATA SEQUENCE RMVFDNPDGR LRPGMFAQAT FLSQPHEGIV VPMSAIVQSG FYTRAFVEVA DATA SEQUENCE PWQFEPRVIK LGAQIGDRME VKSGLSAGDR VVVKEGVLLN D 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.571 177.584 -0.021 0.000 1.274 10 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 10 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 11 L N -1.022 120.196 121.223 -0.008 0.000 3.705 11 L HA 0.886 5.235 4.340 0.015 0.000 0.382 11 L C 0.700 177.567 176.870 -0.005 0.000 0.971 11 L CA 1.554 56.381 54.840 -0.022 0.000 1.566 11 L CB -1.161 40.883 42.059 -0.026 0.000 2.300 11 L HN 1.894 nan 8.230 nan 0.000 0.609 12 R N -0.046 120.466 120.500 0.021 0.000 2.510 12 R HA 0.713 5.062 4.340 0.015 0.000 0.287 12 R C -0.752 175.609 176.300 0.102 0.000 1.084 12 R CA -0.034 56.094 56.100 0.046 0.000 0.934 12 R CB 0.113 30.409 30.300 -0.007 0.000 1.201 12 R HN 1.108 nan 8.270 nan 0.000 0.431 13 H N 0.876 119.953 119.070 0.012 0.000 2.495 13 H HA 0.642 5.207 4.556 0.015 0.000 0.350 13 H C -0.582 174.761 175.328 0.025 0.000 1.202 13 H CA -0.486 55.570 56.048 0.014 0.000 1.322 13 H CB 1.616 31.386 29.762 0.014 0.000 1.544 13 H HN 0.664 nan 8.280 nan 0.000 0.565 14 E N 1.538 121.427 120.200 -0.519 0.000 2.199 14 E HA 0.315 4.674 4.350 0.015 0.000 0.269 14 E C -0.022 176.330 176.600 -0.413 0.000 0.899 14 E CA -0.465 55.740 56.400 -0.325 0.000 0.772 14 E CB 2.041 31.644 29.700 -0.162 0.000 1.155 14 E HN 0.907 nan 8.360 nan 0.000 0.408 15 G N 0.894 109.576 108.800 -0.197 0.000 2.944 15 G HA2 0.003 3.972 3.960 0.015 0.000 0.220 15 G HA3 0.003 3.972 3.960 0.015 0.000 0.220 15 G C 0.811 175.678 174.900 -0.056 0.000 1.100 15 G CA 0.433 45.463 45.100 -0.117 0.000 0.780 15 G HN 0.525 nan 8.290 nan 0.000 0.539 16 E N 0.309 120.485 120.200 -0.041 0.000 3.464 16 E HA -0.176 4.183 4.350 0.015 0.000 0.133 16 E C 0.517 177.138 176.600 0.035 0.000 0.741 16 E CA 0.805 57.205 56.400 0.000 0.000 2.992 16 E CB -1.461 28.240 29.700 0.002 0.000 1.265 16 E HN 0.574 nan 8.360 nan 0.000 0.737 17 R N 2.959 123.481 120.500 0.037 0.000 2.594 17 R HA 0.594 4.943 4.340 0.015 0.000 0.272 17 R C 0.356 176.695 176.300 0.065 0.000 1.074 17 R CA -0.083 56.063 56.100 0.077 0.000 1.105 17 R CB 0.245 30.582 30.300 0.062 0.000 1.008 17 R HN 0.117 nan 8.270 nan 0.000 0.472 18 L N 2.860 124.158 121.223 0.125 0.000 2.276 18 L HA 0.358 4.707 4.340 0.015 0.000 0.286 18 L C -0.641 176.374 176.870 0.241 0.000 1.024 18 L CA -1.158 53.754 54.840 0.120 0.000 0.826 18 L CB 1.582 43.661 42.059 0.033 0.000 1.211 18 L HN 0.432 nan 8.230 nan 0.000 0.422 19 V N 4.157 124.177 119.914 0.177 0.000 2.439 19 V HA 0.328 4.457 4.120 0.015 0.000 0.282 19 V C 0.284 176.513 176.094 0.225 0.000 1.039 19 V CA -0.635 61.798 62.300 0.221 0.000 0.913 19 V CB 1.993 33.931 31.823 0.191 0.000 0.983 19 V HN 0.414 nan 8.190 nan 0.000 0.460 20 V N 7.421 127.497 119.914 0.270 0.000 2.370 20 V HA 0.369 4.498 4.120 0.015 0.000 0.283 20 V C -2.203 173.870 176.094 -0.034 0.000 1.023 20 V CA -1.791 60.589 62.300 0.133 0.000 0.857 20 V CB 1.748 33.705 31.823 0.223 0.000 0.985 20 V HN 0.777 nan 8.190 nan 0.000 0.443 21 P HA 0.370 nan 4.420 nan 0.000 0.275 21 P C 0.359 177.485 177.300 -0.290 0.000 1.228 21 P CA 0.445 63.458 63.100 -0.144 0.000 0.786 21 P CB 0.909 32.547 31.700 -0.104 0.000 0.927 22 A N 0.193 122.819 122.820 -0.324 0.000 3.028 22 A HA -0.025 4.304 4.320 0.015 0.000 0.248 22 A C 1.065 178.561 177.584 -0.147 0.000 1.316 22 A CA 2.275 54.198 52.037 -0.190 0.000 1.003 22 A CB -2.587 16.340 19.000 -0.122 0.000 1.148 22 A HN 0.718 nan 8.150 nan 0.000 0.828 23 E N -3.060 117.037 120.200 -0.171 0.000 1.306 23 E HA 0.341 4.700 4.350 0.015 0.000 0.217 23 E C 0.943 177.467 176.600 -0.126 0.000 1.057 23 E CA 1.393 57.719 56.400 -0.124 0.000 1.133 23 E CB -1.672 27.971 29.700 -0.095 0.000 4.662 23 E HN 2.164 nan 8.360 nan 0.000 0.697 24 S N 0.727 116.333 115.700 -0.157 0.000 2.632 24 S HA 0.489 4.968 4.470 0.015 0.000 0.267 24 S C -1.786 172.738 174.600 -0.127 0.000 1.276 24 S CA -0.467 57.657 58.200 -0.127 0.000 0.998 24 S CB 1.373 64.502 63.200 -0.117 0.000 0.953 24 S HN 0.189 nan 8.310 nan 0.000 0.547 25 P HA 0.043 nan 4.420 nan 0.000 0.219 25 P C 1.364 178.635 177.300 -0.048 0.000 1.154 25 P CA 0.706 63.770 63.100 -0.059 0.000 0.826 25 P CB -0.261 31.416 31.700 -0.038 0.000 0.795 26 L N -2.212 118.985 121.223 -0.044 0.000 2.633 26 L HA 0.160 4.509 4.340 0.015 0.000 0.235 26 L C 2.128 179.017 176.870 0.031 0.000 1.163 26 L CA 0.950 55.789 54.840 -0.002 0.000 0.859 26 L CB -0.737 41.318 42.059 -0.008 0.000 0.973 26 L HN -0.189 nan 8.230 nan 0.000 0.451 27 R N 0.829 121.260 120.500 -0.115 0.000 2.285 27 R HA -0.030 4.319 4.340 0.015 0.000 0.213 27 R C 2.167 178.484 176.300 0.028 0.000 1.068 27 R CA 1.142 57.056 56.100 -0.309 0.000 1.004 27 R CB -0.082 29.923 30.300 -0.491 0.000 0.873 27 R HN 0.461 nan 8.270 nan 0.000 0.467 28 R N -2.168 118.362 120.500 0.049 0.000 2.123 28 R HA 0.081 4.430 4.340 0.015 0.000 0.209 28 R C 1.651 178.020 176.300 0.114 0.000 1.078 28 R CA 1.510 57.660 56.100 0.085 0.000 1.028 28 R CB 0.206 30.527 30.300 0.035 0.000 0.939 28 R HN 0.295 nan 8.270 nan 0.000 0.463 29 T N -0.808 113.803 114.554 0.095 0.000 3.057 29 T HA 0.238 4.597 4.350 0.015 0.000 0.254 29 T C 1.011 175.763 174.700 0.087 0.000 1.094 29 T CA -0.082 62.061 62.100 0.073 0.000 1.088 29 T CB 0.166 69.057 68.868 0.038 0.000 0.934 29 T HN -0.064 nan 8.240 nan 0.000 0.497 30 L N 1.948 123.260 121.223 0.148 0.000 2.467 30 L HA 0.535 4.883 4.340 0.015 0.000 0.270 30 L C 0.327 177.256 176.870 0.098 0.000 1.205 30 L CA -0.363 54.552 54.840 0.126 0.000 0.828 30 L CB 0.497 42.698 42.059 0.237 0.000 1.101 30 L HN 0.400 nan 8.230 nan 0.000 0.479 31 A N 3.061 125.902 122.820 0.036 0.000 2.572 31 A HA 0.826 5.155 4.320 0.015 0.000 0.295 31 A C -1.316 176.272 177.584 0.006 0.000 1.072 31 A CA -0.450 51.598 52.037 0.019 0.000 0.691 31 A CB 2.037 21.052 19.000 0.025 0.000 1.291 31 A HN 0.374 nan 8.150 nan 0.000 0.404 32 V N -0.712 119.198 119.914 -0.007 0.000 3.147 32 V HA 0.926 5.055 4.120 0.015 0.000 0.306 32 V C -0.117 175.973 176.094 -0.006 0.000 1.209 32 V CA -0.121 62.179 62.300 0.000 0.000 1.023 32 V CB 1.802 33.617 31.823 -0.013 0.000 1.059 32 V HN 2.066 nan 8.190 nan 0.000 0.435 33 A N 2.893 125.714 122.820 0.002 0.000 2.594 33 A HA 0.992 5.321 4.320 0.015 0.000 0.295 33 A C -3.155 174.428 177.584 -0.002 0.000 1.071 33 A CA -1.504 50.530 52.037 -0.004 0.000 0.685 33 A CB 2.092 21.092 19.000 0.001 0.000 1.285 33 A HN 0.581 nan 8.150 nan 0.000 0.405 34 P HA 0.346 nan 4.420 nan 0.000 0.270 34 P C -0.169 177.129 177.300 -0.003 0.000 1.223 34 P CA 0.154 63.249 63.100 -0.008 0.000 0.785 34 P CB 0.654 32.347 31.700 -0.012 0.000 0.923 35 A N 1.845 124.664 122.820 -0.002 0.000 2.309 35 A HA 0.428 4.757 4.320 0.015 0.000 0.290 35 A C 0.248 177.831 177.584 -0.003 0.000 1.206 35 A CA -0.100 51.937 52.037 -0.001 0.000 0.850 35 A CB -0.418 18.581 19.000 -0.000 0.000 1.118 35 A HN 0.444 nan 8.150 nan 0.000 0.523 36 T N 3.077 117.629 114.554 -0.003 0.000 2.767 36 T HA 0.319 4.678 4.350 0.015 0.000 0.288 36 T C 0.413 175.110 174.700 -0.005 0.000 0.963 36 T CA -0.225 61.872 62.100 -0.005 0.000 1.019 36 T CB 0.457 69.322 68.868 -0.005 0.000 0.923 36 T HN 0.682 nan 8.240 nan 0.000 0.468 37 R N 2.587 123.083 120.500 -0.006 0.000 2.389 37 R HA 0.316 4.664 4.340 0.015 0.000 0.295 37 R C -0.094 176.197 176.300 -0.015 0.000 1.075 37 R CA 0.115 56.210 56.100 -0.008 0.000 1.005 37 R CB 0.471 30.767 30.300 -0.005 0.000 0.987 37 R HN 0.705 nan 8.270 nan 0.000 0.452 38 E N 0.847 121.032 120.200 -0.024 0.000 2.458 38 E HA 0.218 4.577 4.350 0.015 0.000 0.278 38 E C -1.270 175.292 176.600 -0.064 0.000 1.004 38 E CA -0.935 55.443 56.400 -0.036 0.000 0.823 38 E CB 1.878 31.558 29.700 -0.032 0.000 1.396 38 E HN 0.332 nan 8.360 nan 0.000 0.463 39 T N 1.203 115.713 114.554 -0.075 0.000 2.817 39 T HA 0.417 4.776 4.350 0.015 0.000 0.293 39 T C -0.564 174.035 174.700 -0.168 0.000 0.964 39 T CA -0.542 61.485 62.100 -0.121 0.000 1.085 39 T CB 0.563 69.379 68.868 -0.086 0.000 0.921 39 T HN 0.323 nan 8.240 nan 0.000 0.502 40 V N 0.978 120.698 119.914 -0.323 0.000 2.769 40 V HA 0.988 5.117 4.120 0.015 0.000 0.312 40 V C -0.188 175.689 176.094 -0.361 0.000 1.061 40 V CA -1.092 61.008 62.300 -0.332 0.000 0.931 40 V CB 1.632 33.246 31.823 -0.349 0.000 1.010 40 V HN 0.928 nan 8.190 nan 0.000 0.433 41 A N 2.987 125.714 122.820 -0.155 0.000 3.165 41 A HA 0.834 5.163 4.320 0.015 0.000 0.212 41 A C 0.507 178.103 177.584 0.020 0.000 0.935 41 A CA 0.108 52.116 52.037 -0.049 0.000 1.100 41 A CB -0.271 18.715 19.000 -0.023 0.000 1.260 41 A HN 2.239 nan 8.150 nan 0.000 0.532 42 A N 1.496 124.329 122.820 0.021 0.000 2.580 42 A HA 0.489 4.817 4.320 0.015 0.000 0.244 42 A C -2.511 175.210 177.584 0.228 0.000 1.045 42 A CA -0.083 52.028 52.037 0.124 0.000 0.761 42 A CB -0.517 18.579 19.000 0.160 0.000 0.962 42 A HN 0.326 nan 8.150 nan 0.000 0.512 43 P HA 0.539 nan 4.420 nan 0.000 0.285 43 P C -0.730 176.723 177.300 0.256 0.000 1.259 43 P CA -0.001 63.181 63.100 0.137 0.000 0.794 43 P CB 0.609 32.346 31.700 0.061 0.000 0.940 44 F N 0.272 120.317 119.950 0.159 0.000 2.629 44 F HA 0.736 5.272 4.527 0.014 0.000 0.316 44 F C -1.042 174.888 175.800 0.216 0.000 1.081 44 F CA -1.174 56.925 58.000 0.166 0.000 0.954 44 F CB 1.605 40.705 39.000 0.166 0.000 1.337 44 F HN 0.027 nan 8.300 nan 0.000 0.474 45 N N 1.004 119.917 118.700 0.356 0.000 2.295 45 N HA 0.688 5.437 4.740 0.015 0.000 0.293 45 N C -1.897 173.768 175.510 0.259 0.000 1.040 45 N CA -0.484 52.700 53.050 0.223 0.000 0.840 45 N CB 2.329 40.883 38.487 0.112 0.000 1.468 45 N HN 0.675 nan 8.380 nan 0.000 0.478 46 L N 3.083 124.460 121.223 0.257 0.000 2.385 46 L HA 0.630 4.979 4.340 0.015 0.000 0.273 46 L C -2.193 174.740 176.870 0.104 0.000 0.990 46 L CA -1.940 53.024 54.840 0.206 0.000 0.821 46 L CB 2.361 44.599 42.059 0.298 0.000 1.279 46 L HN 0.344 nan 8.230 nan 0.000 0.412 47 P HA 0.249 nan 4.420 nan 0.000 0.268 47 P C -1.057 176.242 177.300 -0.002 0.000 1.205 47 P CA -0.061 63.020 63.100 -0.033 0.000 0.771 47 P CB 1.767 33.415 31.700 -0.086 0.000 0.858 48 A N 3.166 125.979 122.820 -0.012 0.000 2.594 48 A HA 0.816 5.145 4.320 0.015 0.000 0.291 48 A C -1.160 176.500 177.584 0.126 0.000 1.105 48 A CA -0.773 51.297 52.037 0.055 0.000 0.694 48 A CB 1.971 21.006 19.000 0.058 0.000 1.291 48 A HN 0.606 nan 8.150 nan 0.000 0.410 49 M N 0.926 120.634 119.600 0.179 0.000 2.531 49 M HA 0.606 5.094 4.480 0.015 0.000 0.286 49 M C -1.767 174.648 176.300 0.192 0.000 1.232 49 M CA -0.679 54.785 55.300 0.273 0.000 0.877 49 M CB 1.667 34.448 32.600 0.301 0.000 1.726 49 M HN 0.669 nan 8.290 nan 0.000 0.463 50 I N 1.931 122.597 120.570 0.161 0.000 2.532 50 I HA 0.290 4.469 4.170 0.015 0.000 0.292 50 I C -0.364 175.810 176.117 0.096 0.000 1.014 50 I CA -0.029 61.342 61.300 0.118 0.000 1.340 50 I CB 1.344 39.380 38.000 0.059 0.000 1.422 50 I HN 0.646 nan 8.210 nan 0.000 0.528 51 E N 4.177 124.443 120.200 0.110 0.000 2.308 51 E HA 0.614 4.973 4.350 0.015 0.000 0.275 51 E C -1.094 175.493 176.600 -0.021 0.000 0.890 51 E CA -0.747 55.705 56.400 0.086 0.000 0.754 51 E CB 1.803 31.620 29.700 0.195 0.000 1.207 51 E HN 0.694 nan 8.360 nan 0.000 0.426 52 A N 3.267 126.037 122.820 -0.082 0.000 2.406 52 A HA 0.107 4.436 4.320 0.015 0.000 0.243 52 A C 0.027 177.380 177.584 -0.384 0.000 1.082 52 A CA -0.096 51.824 52.037 -0.195 0.000 0.786 52 A CB 0.328 19.244 19.000 -0.141 0.000 1.029 52 A HN 0.727 nan 8.150 nan 0.000 0.495 53 D N 1.812 121.862 120.400 -0.583 0.000 2.346 53 D HA 0.150 4.799 4.640 0.015 0.000 0.260 53 D C -1.521 174.599 176.300 -0.300 0.000 1.252 53 D CA -1.646 51.889 54.000 -0.774 0.000 0.895 53 D CB 0.812 41.287 40.800 -0.542 0.000 1.097 53 D HN 0.096 nan 8.370 nan 0.000 0.489 54 P HA -0.118 nan 4.420 nan 0.000 0.219 54 P C -0.628 176.653 177.300 -0.032 0.000 1.149 54 P CA 1.288 64.369 63.100 -0.033 0.000 0.835 54 P CB 0.198 31.926 31.700 0.046 0.000 0.778 55 A N -2.629 120.167 122.820 -0.039 0.000 2.483 55 A HA 0.396 4.725 4.320 0.015 0.000 0.315 55 A C 0.444 178.016 177.584 -0.020 0.000 1.027 55 A CA -0.510 51.508 52.037 -0.031 0.000 0.996 55 A CB 0.471 19.466 19.000 -0.007 0.000 1.288 55 A HN -0.171 nan 8.150 nan 0.000 0.371 56 K N -1.220 119.158 120.400 -0.036 0.000 3.491 56 K HA -0.261 4.068 4.320 0.015 0.000 0.287 56 K C 0.258 176.801 176.600 -0.094 0.000 1.087 56 K CA 2.414 58.651 56.287 -0.085 0.000 1.067 56 K CB -1.809 30.602 32.500 -0.149 0.000 1.447 56 K HN 1.531 nan 8.250 nan 0.000 0.412 57 L N -1.009 120.170 121.223 -0.074 0.000 2.438 57 L HA 0.599 4.948 4.340 0.015 0.000 0.270 57 L C -1.243 175.607 176.870 -0.033 0.000 0.972 57 L CA -0.820 53.984 54.840 -0.060 0.000 0.831 57 L CB 2.283 44.298 42.059 -0.073 0.000 1.273 57 L HN -0.097 nan 8.230 nan 0.000 0.405 58 V N 4.605 124.505 119.914 -0.023 0.000 2.577 58 V HA 0.500 4.629 4.120 0.015 0.000 0.303 58 V C -0.819 175.277 176.094 0.003 0.000 1.042 58 V CA -0.542 61.754 62.300 -0.006 0.000 0.872 58 V CB 1.909 33.730 31.823 -0.002 0.000 0.998 58 V HN 0.849 nan 8.190 nan 0.000 0.423 59 K N 6.162 126.570 120.400 0.012 0.000 2.219 59 K HA 0.391 4.720 4.320 0.015 0.000 0.280 59 K C -0.458 176.164 176.600 0.037 0.000 1.104 59 K CA -0.448 55.851 56.287 0.020 0.000 0.925 59 K CB 1.211 33.726 32.500 0.026 0.000 1.261 59 K HN 0.643 nan 8.250 nan 0.000 0.445 60 V N 5.437 125.380 119.914 0.048 0.000 2.493 60 V HA -0.004 4.125 4.120 0.015 0.000 0.292 60 V C 0.406 176.567 176.094 0.111 0.000 1.016 60 V CA 0.101 62.462 62.300 0.102 0.000 1.097 60 V CB -0.461 31.479 31.823 0.195 0.000 0.947 60 V HN 0.521 nan 8.190 nan 0.000 0.479 61 L N 7.273 128.576 121.223 0.133 0.000 2.334 61 L HA 0.633 4.982 4.340 0.015 0.000 0.272 61 L C -2.248 174.754 176.870 0.221 0.000 1.020 61 L CA -2.061 52.862 54.840 0.139 0.000 0.812 61 L CB 1.717 43.851 42.059 0.125 0.000 1.264 61 L HN 0.386 nan 8.230 nan 0.000 0.439 62 P HA 0.251 nan 4.420 nan 0.000 0.279 62 P C -2.429 174.956 177.300 0.142 0.000 1.239 62 P CA -1.588 61.650 63.100 0.231 0.000 0.789 62 P CB 0.880 32.682 31.700 0.169 0.000 0.933 63 P HA 0.100 nan 4.420 nan 0.000 0.222 63 P C 0.082 177.420 177.300 0.063 0.000 1.153 63 P CA 1.192 64.328 63.100 0.059 0.000 0.798 63 P CB 0.304 32.017 31.700 0.022 0.000 0.796 64 L N -2.341 118.925 121.223 0.071 0.000 2.415 64 L HA 0.659 5.008 4.340 0.015 0.000 0.256 64 L C -0.092 176.820 176.870 0.071 0.000 1.010 64 L CA -1.658 53.223 54.840 0.067 0.000 0.826 64 L CB 1.657 43.747 42.059 0.051 0.000 1.405 64 L HN -0.279 nan 8.230 nan 0.000 0.410 65 A N 0.326 123.182 122.820 0.061 0.000 2.327 65 A HA 0.869 5.198 4.320 0.015 0.000 0.255 65 A C 0.303 177.785 177.584 -0.170 0.000 1.099 65 A CA 0.555 52.584 52.037 -0.013 0.000 0.801 65 A CB 0.578 19.619 19.000 0.068 0.000 1.062 65 A HN 1.042 nan 8.150 nan 0.000 0.496 66 G N -0.741 107.681 108.800 -0.630 0.000 2.361 66 G HA2 0.344 4.313 3.960 0.015 0.000 0.305 66 G HA3 0.344 4.313 3.960 0.015 0.000 0.305 66 G C -0.619 173.884 174.900 -0.661 0.000 1.367 66 G CA -0.483 44.205 45.100 -0.687 0.000 0.951 66 G HN 0.927 nan 8.290 nan 0.000 0.615 67 R N 0.023 120.375 120.500 -0.246 0.000 2.522 67 R HA 0.274 4.623 4.340 0.015 0.000 0.284 67 R C 0.406 176.687 176.300 -0.031 0.000 1.032 67 R CA -0.244 55.834 56.100 -0.036 0.000 1.049 67 R CB 0.000 30.362 30.300 0.102 0.000 0.956 67 R HN 0.396 nan 8.270 nan 0.000 0.422 68 I N 5.794 126.356 120.570 -0.013 0.000 2.517 68 I HA -0.083 4.096 4.170 0.015 0.000 0.285 68 I C 1.254 177.381 176.117 0.018 0.000 1.106 68 I CA -0.237 61.058 61.300 -0.008 0.000 1.402 68 I CB 1.286 39.260 38.000 -0.044 0.000 1.399 68 I HN 0.569 nan 8.210 nan 0.000 0.535 69 V N 4.034 123.964 119.914 0.026 0.000 2.725 69 V HA -0.014 4.115 4.120 0.015 0.000 0.247 69 V C 0.770 176.877 176.094 0.022 0.000 1.058 69 V CA 0.964 63.279 62.300 0.026 0.000 1.080 69 V CB -0.315 31.523 31.823 0.025 0.000 0.713 69 V HN 0.902 nan 8.190 nan 0.000 0.465 70 S N -0.539 115.177 115.700 0.027 0.000 2.558 70 S HA 0.631 5.110 4.470 0.015 0.000 0.277 70 S C -1.628 172.995 174.600 0.037 0.000 1.143 70 S CA -0.663 57.550 58.200 0.023 0.000 0.865 70 S CB 1.800 65.009 63.200 0.016 0.000 1.102 70 S HN -0.039 nan 8.310 nan 0.000 0.454 71 L N 3.501 124.736 121.223 0.020 0.000 2.384 71 L HA 0.474 4.823 4.340 0.015 0.000 0.261 71 L C -0.503 176.376 176.870 0.015 0.000 1.024 71 L CA -0.348 54.507 54.840 0.025 0.000 0.899 71 L CB 0.590 42.643 42.059 -0.010 0.000 1.243 71 L HN 0.755 nan 8.230 nan 0.000 0.449 72 N N 3.362 122.073 118.700 0.018 0.000 2.444 72 N HA 0.457 5.206 4.740 0.015 0.000 0.255 72 N C -0.531 174.983 175.510 0.006 0.000 1.255 72 N CA -0.690 52.361 53.050 0.002 0.000 0.933 72 N CB 0.455 38.936 38.487 -0.011 0.000 1.143 72 N HN 0.119 nan 8.380 nan 0.000 0.453 73 K N -0.247 120.151 120.400 -0.004 0.000 5.226 73 K HA -0.175 4.153 4.320 0.015 0.000 0.572 73 K C -1.099 175.498 176.600 -0.005 0.000 2.579 73 K CA 0.510 56.794 56.287 -0.005 0.000 2.030 73 K CB -0.527 31.971 32.500 -0.003 0.000 2.527 73 K HN 0.748 nan 8.250 nan 0.000 0.150 74 Q N 0.136 119.929 119.800 -0.011 0.000 2.522 74 Q HA 0.313 4.662 4.340 0.015 0.000 0.285 74 Q C -1.022 174.967 176.000 -0.018 0.000 0.982 74 Q CA -1.032 54.762 55.803 -0.015 0.000 0.805 74 Q CB 1.757 30.486 28.738 -0.014 0.000 1.457 74 Q HN 0.512 nan 8.270 nan 0.000 0.394 75 L N 1.554 122.764 121.223 -0.021 0.000 2.660 75 L HA 0.210 4.558 4.340 0.015 0.000 0.272 75 L C 1.090 177.948 176.870 -0.020 0.000 1.194 75 L CA 2.607 57.434 54.840 -0.022 0.000 0.945 75 L CB -0.375 41.672 42.059 -0.021 0.000 1.212 75 L HN 0.948 nan 8.230 nan 0.000 0.490 76 G N 2.453 111.240 108.800 -0.021 0.000 2.254 76 G HA2 -0.253 3.716 3.960 0.015 0.000 0.225 76 G HA3 -0.253 3.716 3.960 0.015 0.000 0.225 76 G C 0.164 175.052 174.900 -0.020 0.000 1.003 76 G CA 0.053 45.141 45.100 -0.021 0.000 0.622 76 G HN 0.653 nan 8.290 nan 0.000 0.507 77 D N 1.977 122.366 120.400 -0.018 0.000 2.423 77 D HA 0.418 5.067 4.640 0.015 0.000 0.238 77 D C 0.751 177.039 176.300 -0.019 0.000 1.142 77 D CA 0.193 54.183 54.000 -0.017 0.000 0.884 77 D CB 0.577 41.367 40.800 -0.015 0.000 1.199 77 D HN 0.286 nan 8.370 nan 0.000 0.438 78 E N 0.174 120.363 120.200 -0.018 0.000 2.366 78 E HA 0.313 4.671 4.350 0.015 0.000 0.266 78 E C -0.328 176.260 176.600 -0.020 0.000 1.051 78 E CA -0.400 55.988 56.400 -0.020 0.000 0.884 78 E CB 1.737 31.427 29.700 -0.018 0.000 1.006 78 E HN 0.259 nan 8.360 nan 0.000 0.417 79 V N -1.230 118.670 119.914 -0.023 0.000 2.925 79 V HA 0.838 4.967 4.120 0.015 0.000 0.311 79 V C -0.874 175.205 176.094 -0.025 0.000 1.104 79 V CA -0.413 61.873 62.300 -0.024 0.000 0.954 79 V CB 1.576 33.384 31.823 -0.025 0.000 1.022 79 V HN 0.673 nan 8.190 nan 0.000 0.427 80 K N 2.810 123.195 120.400 -0.025 0.000 2.267 80 K HA 0.965 5.294 4.320 0.015 0.000 0.246 80 K C -0.012 176.571 176.600 -0.028 0.000 0.954 80 K CA -0.574 55.699 56.287 -0.024 0.000 0.824 80 K CB 1.878 34.365 32.500 -0.021 0.000 1.167 80 K HN 2.310 nan 8.250 nan 0.000 0.431 81 A N 0.658 123.462 122.820 -0.026 0.000 2.354 81 A HA 0.616 4.945 4.320 0.015 0.000 0.281 81 A C 0.669 178.235 177.584 -0.029 0.000 1.174 81 A CA 0.152 52.172 52.037 -0.029 0.000 0.828 81 A CB -0.157 18.828 19.000 -0.024 0.000 1.099 81 A HN 1.463 nan 8.150 nan 0.000 0.516 82 G N 2.982 111.760 108.800 -0.036 0.000 2.938 82 G HA2 0.477 4.446 3.960 0.015 0.000 0.308 82 G HA3 0.477 4.446 3.960 0.015 0.000 0.308 82 G C -0.760 174.108 174.900 -0.054 0.000 1.422 82 G CA -0.469 44.603 45.100 -0.046 0.000 1.071 82 G HN 0.668 nan 8.290 nan 0.000 0.530 83 D N 0.722 121.091 120.400 -0.051 0.000 2.378 83 D HA 0.093 4.742 4.640 0.015 0.000 0.238 83 D C 0.706 176.957 176.300 -0.081 0.000 1.180 83 D CA 0.198 54.164 54.000 -0.056 0.000 0.895 83 D CB 1.975 42.748 40.800 -0.045 0.000 1.192 83 D HN 0.102 nan 8.370 nan 0.000 0.438 84 V N 2.065 121.927 119.914 -0.087 0.000 2.546 84 V HA 0.094 4.223 4.120 0.015 0.000 0.284 84 V C 1.266 177.292 176.094 -0.113 0.000 1.050 84 V CA -0.079 62.145 62.300 -0.127 0.000 0.981 84 V CB 1.263 33.019 31.823 -0.112 0.000 0.990 84 V HN 0.409 nan 8.190 nan 0.000 0.474 85 L N 4.345 125.465 121.223 -0.171 0.000 2.547 85 L HA 0.410 4.759 4.340 0.015 0.000 0.218 85 L C 0.144 177.053 176.870 0.065 0.000 1.048 85 L CA 0.516 55.326 54.840 -0.049 0.000 0.859 85 L CB 0.235 42.303 42.059 0.015 0.000 1.128 85 L HN 0.715 nan 8.230 nan 0.000 0.483 86 F N -2.228 117.663 119.950 -0.098 0.000 2.711 86 F HA 0.701 5.235 4.527 0.012 0.000 0.313 86 F C -0.726 175.016 175.800 -0.096 0.000 1.141 86 F CA -1.021 56.914 58.000 -0.110 0.000 0.941 86 F CB 1.295 40.199 39.000 -0.161 0.000 1.349 86 F HN -0.229 nan 8.300 nan 0.000 0.464 87 T N 0.569 115.195 114.554 0.120 0.000 2.916 87 T HA 0.765 5.123 4.350 0.015 0.000 0.298 87 T C -1.425 173.326 174.700 0.084 0.000 1.031 87 T CA -0.642 61.472 62.100 0.023 0.000 0.993 87 T CB 1.477 70.338 68.868 -0.012 0.000 1.045 87 T HN 0.741 nan 8.240 nan 0.000 0.454 88 I N 3.020 123.623 120.570 0.054 0.000 2.474 88 I HA 0.419 4.597 4.170 0.015 0.000 0.294 88 I C -0.193 175.937 176.117 0.020 0.000 1.005 88 I CA -0.613 60.713 61.300 0.043 0.000 1.113 88 I CB 1.877 39.909 38.000 0.053 0.000 1.289 88 I HN 0.887 nan 8.210 nan 0.000 0.436 89 D N 4.970 125.379 120.400 0.016 0.000 2.467 89 D HA 0.091 4.740 4.640 0.015 0.000 0.220 89 D C -0.346 175.976 176.300 0.037 0.000 1.103 89 D CA 0.039 54.061 54.000 0.036 0.000 0.886 89 D CB 1.121 41.950 40.800 0.047 0.000 1.025 89 D HN 0.489 nan 8.370 nan 0.000 0.514 90 S N 2.528 118.259 115.700 0.051 0.000 2.537 90 S HA 0.617 5.096 4.470 0.015 0.000 0.275 90 S C -0.472 174.189 174.600 0.101 0.000 1.272 90 S CA -0.362 57.877 58.200 0.064 0.000 1.050 90 S CB 0.969 64.206 63.200 0.062 0.000 0.961 90 S HN 0.565 nan 8.310 nan 0.000 0.496 91 A N 4.597 127.495 122.820 0.130 0.000 2.770 91 A HA 0.519 4.848 4.320 0.015 0.000 0.295 91 A C -0.010 177.647 177.584 0.122 0.000 1.256 91 A CA -0.477 51.628 52.037 0.114 0.000 0.870 91 A CB -0.331 18.729 19.000 0.100 0.000 1.451 91 A HN 0.885 nan 8.150 nan 0.000 0.505 92 D N -0.881 119.580 120.400 0.103 0.000 4.084 92 D HA -0.248 4.401 4.640 0.015 0.000 0.147 92 D C 1.159 177.505 176.300 0.076 0.000 0.905 92 D CA 1.501 55.559 54.000 0.097 0.000 1.071 92 D CB -0.804 40.071 40.800 0.124 0.000 0.563 92 D HN 1.164 nan 8.370 nan 0.000 0.588 93 L N 0.932 122.210 121.223 0.090 0.000 2.197 93 L HA -0.099 4.250 4.340 0.015 0.000 0.215 93 L C 2.217 179.136 176.870 0.082 0.000 1.095 93 L CA 3.104 58.008 54.840 0.106 0.000 0.764 93 L CB -0.743 41.405 42.059 0.147 0.000 0.897 93 L HN 0.481 nan 8.230 nan 0.000 0.436 94 A N -1.161 121.692 122.820 0.055 0.000 1.830 94 A HA -0.277 4.052 4.320 0.015 0.000 0.214 94 A C 2.020 179.588 177.584 -0.027 0.000 1.218 94 A CA 1.793 53.822 52.037 -0.015 0.000 0.628 94 A CB -0.988 18.019 19.000 0.011 0.000 0.860 94 A HN 0.530 nan 8.150 nan 0.000 0.454 95 Q N -1.189 118.611 119.800 -0.001 0.000 1.964 95 Q HA -0.399 3.950 4.340 0.015 0.000 0.239 95 Q C 2.362 178.358 176.000 -0.005 0.000 1.066 95 Q CA 2.621 58.423 55.803 -0.001 0.000 0.907 95 Q CB -1.195 27.551 28.738 0.013 0.000 1.030 95 Q HN 0.750 nan 8.270 nan 0.000 0.435 96 A N 0.401 123.227 122.820 0.011 0.000 2.023 96 A HA -0.306 4.023 4.320 0.015 0.000 0.223 96 A C 1.820 179.407 177.584 0.006 0.000 1.180 96 A CA 2.374 54.419 52.037 0.014 0.000 0.659 96 A CB -0.884 18.134 19.000 0.030 0.000 0.817 96 A HN 0.602 nan 8.150 nan 0.000 0.466 97 N N -0.951 117.742 118.700 -0.011 0.000 2.216 97 N HA -0.096 4.653 4.740 0.015 0.000 0.183 97 N C 2.080 177.566 175.510 -0.041 0.000 1.017 97 N CA 1.535 54.566 53.050 -0.031 0.000 0.861 97 N CB -0.108 38.307 38.487 -0.120 0.000 0.986 97 N HN 0.598 nan 8.380 nan 0.000 0.428 98 S N 0.107 115.778 115.700 -0.049 0.000 2.371 98 S HA -0.043 4.435 4.470 0.015 0.000 0.221 98 S C 1.444 176.030 174.600 -0.023 0.000 1.036 98 S CA 0.925 59.102 58.200 -0.039 0.000 0.965 98 S CB -0.322 62.853 63.200 -0.041 0.000 0.845 98 S HN 0.084 nan 8.310 nan 0.000 0.475 99 D N 2.231 122.621 120.400 -0.017 0.000 2.149 99 D HA -0.043 4.605 4.640 0.015 0.000 0.194 99 D C 2.035 178.328 176.300 -0.012 0.000 1.001 99 D CA 1.663 55.656 54.000 -0.012 0.000 0.849 99 D CB -0.554 40.242 40.800 -0.008 0.000 0.939 99 D HN 0.595 nan 8.370 nan 0.000 0.449 100 A N -0.175 122.639 122.820 -0.009 0.000 2.167 100 A HA 0.271 4.600 4.320 0.015 0.000 0.214 100 A C 2.102 179.681 177.584 -0.008 0.000 1.151 100 A CA 1.320 53.353 52.037 -0.007 0.000 0.735 100 A CB -0.190 18.809 19.000 -0.000 0.000 0.802 100 A HN 0.213 nan 8.150 nan 0.000 0.467 101 A N 0.219 123.033 122.820 -0.011 0.000 1.855 101 A HA 0.027 4.356 4.320 0.015 0.000 0.213 101 A C 2.020 179.598 177.584 -0.010 0.000 1.195 101 A CA 1.758 53.789 52.037 -0.010 0.000 0.610 101 A CB -0.370 18.621 19.000 -0.015 0.000 0.837 101 A HN 0.362 nan 8.150 nan 0.000 0.444 102 K N 0.132 120.525 120.400 -0.012 0.000 1.988 102 K HA -0.136 4.192 4.320 0.015 0.000 0.221 102 K C 2.168 178.759 176.600 -0.014 0.000 1.053 102 K CA 1.822 58.102 56.287 -0.012 0.000 0.959 102 K CB -0.757 31.735 32.500 -0.013 0.000 0.728 102 K HN 0.403 nan 8.250 nan 0.000 0.447 103 A N 0.847 123.657 122.820 -0.017 0.000 1.969 103 A HA -0.347 3.982 4.320 0.015 0.000 0.223 103 A C 2.102 179.671 177.584 -0.025 0.000 1.218 103 A CA 2.505 54.528 52.037 -0.024 0.000 0.667 103 A CB -0.616 18.370 19.000 -0.023 0.000 0.826 103 A HN 0.350 nan 8.150 nan 0.000 0.472 104 R N -1.519 118.972 120.500 -0.015 0.000 2.090 104 R HA 0.203 4.552 4.340 0.015 0.000 0.219 104 R C 2.629 178.928 176.300 -0.001 0.000 1.100 104 R CA 0.803 56.898 56.100 -0.010 0.000 0.991 104 R CB -0.418 29.880 30.300 -0.003 0.000 0.893 104 R HN 0.509 nan 8.270 nan 0.000 0.443 105 A N 1.923 124.742 122.820 -0.002 0.000 1.842 105 A HA -0.243 4.086 4.320 0.015 0.000 0.217 105 A C 2.412 179.999 177.584 0.005 0.000 1.206 105 A CA 2.161 54.200 52.037 0.003 0.000 0.630 105 A CB -1.140 17.860 19.000 -0.001 0.000 0.839 105 A HN 0.384 nan 8.150 nan 0.000 0.447 106 A N -1.005 121.814 122.820 -0.002 0.000 1.915 106 A HA -0.309 4.020 4.320 0.015 0.000 0.220 106 A C 2.335 179.923 177.584 0.006 0.000 1.198 106 A CA 2.545 54.580 52.037 -0.003 0.000 0.647 106 A CB -0.690 18.301 19.000 -0.016 0.000 0.825 106 A HN 0.641 nan 8.150 nan 0.000 0.456 107 M N -0.818 118.778 119.600 -0.007 0.000 2.065 107 M HA -0.177 4.312 4.480 0.015 0.000 0.259 107 M C 2.223 178.579 176.300 0.094 0.000 1.071 107 M CA 2.524 57.823 55.300 -0.002 0.000 1.109 107 M CB -0.648 31.926 32.600 -0.044 0.000 1.313 107 M HN 0.550 nan 8.290 nan 0.000 0.408 108 T N 0.915 115.509 114.554 0.066 0.000 2.746 108 T HA -0.210 4.148 4.350 0.015 0.000 0.267 108 T C 1.754 176.490 174.700 0.061 0.000 1.039 108 T CA 1.661 63.804 62.100 0.071 0.000 1.142 108 T CB -0.380 68.512 68.868 0.040 0.000 0.866 108 T HN 0.446 nan 8.240 nan 0.000 0.444 109 M N 2.009 121.636 119.600 0.044 0.000 2.064 109 M HA 0.009 4.498 4.480 0.015 0.000 0.260 109 M C 2.626 178.951 176.300 0.041 0.000 1.073 109 M CA 2.168 57.486 55.300 0.031 0.000 1.124 109 M CB -1.180 31.432 32.600 0.019 0.000 1.326 109 M HN 0.278 nan 8.290 nan 0.000 0.410 110 A N 0.628 123.486 122.820 0.064 0.000 1.997 110 A HA -0.280 4.049 4.320 0.015 0.000 0.221 110 A C 2.150 179.812 177.584 0.132 0.000 1.172 110 A CA 2.397 54.490 52.037 0.094 0.000 0.645 110 A CB -0.849 18.217 19.000 0.110 0.000 0.813 110 A HN 0.651 nan 8.150 nan 0.000 0.454 111 R N 0.668 121.278 120.500 0.182 0.000 2.070 111 R HA -0.145 4.204 4.340 0.015 0.000 0.232 111 R C 2.318 178.554 176.300 -0.106 0.000 1.138 111 R CA 2.155 58.252 56.100 -0.005 0.000 0.936 111 R CB -0.547 29.804 30.300 0.085 0.000 0.839 111 R HN 0.635 nan 8.270 nan 0.000 0.429 112 R N -0.036 120.440 120.500 -0.040 0.000 2.316 112 R HA 0.004 4.352 4.340 0.015 0.000 0.202 112 R C 1.400 177.671 176.300 -0.048 0.000 1.029 112 R CA 1.314 57.386 56.100 -0.047 0.000 1.018 112 R CB -0.497 29.791 30.300 -0.020 0.000 0.888 112 R HN 0.232 nan 8.270 nan 0.000 0.471 113 N N 0.994 119.665 118.700 -0.048 0.000 2.290 113 N HA -0.108 4.641 4.740 0.015 0.000 0.179 113 N C 1.533 176.983 175.510 -0.099 0.000 1.016 113 N CA 0.594 53.613 53.050 -0.051 0.000 0.871 113 N CB 0.043 38.511 38.487 -0.032 0.000 0.987 113 N HN 0.268 nan 8.380 nan 0.000 0.431 114 L N 1.880 123.008 121.223 -0.159 0.000 2.005 114 L HA -0.091 4.257 4.340 0.015 0.000 0.207 114 L C 1.497 178.246 176.870 -0.202 0.000 1.072 114 L CA 1.848 56.522 54.840 -0.278 0.000 0.744 114 L CB -0.946 40.875 42.059 -0.398 0.000 0.895 114 L HN 0.071 nan 8.230 nan 0.000 0.433 115 D N 0.203 120.511 120.400 -0.153 0.000 2.158 115 D HA -0.222 4.427 4.640 0.015 0.000 0.197 115 D C 1.312 177.594 176.300 -0.031 0.000 0.995 115 D CA 1.413 55.364 54.000 -0.081 0.000 0.846 115 D CB -0.342 40.414 40.800 -0.073 0.000 0.941 115 D HN 0.489 nan 8.370 nan 0.000 0.456 116 R N 0.722 121.202 120.500 -0.034 0.000 4.792 116 R HA 0.230 4.579 4.340 0.015 0.000 0.205 116 R C 0.683 176.987 176.300 0.008 0.000 1.875 116 R CA 0.148 56.244 56.100 -0.006 0.000 1.588 116 R CB 0.003 30.298 30.300 -0.008 0.000 1.401 116 R HN 0.067 nan 8.270 nan 0.000 0.834 117 Q N -0.431 119.396 119.800 0.044 0.000 1.687 117 Q HA 0.136 4.484 4.340 0.015 0.000 0.173 117 Q C 1.167 177.336 176.000 0.283 0.000 0.704 117 Q CA -0.252 55.627 55.803 0.126 0.000 0.762 117 Q CB 0.506 29.288 28.738 0.073 0.000 1.202 117 Q HN 0.403 nan 8.270 nan 0.000 0.384 118 R N 0.853 121.502 120.500 0.249 0.000 2.062 118 R HA -0.044 4.304 4.340 0.015 0.000 0.226 118 R C 1.293 177.653 176.300 0.100 0.000 1.125 118 R CA 1.210 57.456 56.100 0.243 0.000 0.966 118 R CB 0.150 30.569 30.300 0.197 0.000 0.861 118 R HN 0.106 nan 8.270 nan 0.000 0.433 119 E N 0.629 120.870 120.200 0.069 0.000 2.347 119 E HA -0.118 4.241 4.350 0.015 0.000 0.196 119 E C 1.239 177.857 176.600 0.030 0.000 1.008 119 E CA 0.667 57.088 56.400 0.036 0.000 0.852 119 E CB 0.204 29.918 29.700 0.024 0.000 0.783 119 E HN 0.193 nan 8.360 nan 0.000 0.505 120 L N -2.020 119.228 121.223 0.042 0.000 2.590 120 L HA 0.246 4.595 4.340 0.015 0.000 0.227 120 L C 0.974 177.858 176.870 0.023 0.000 1.099 120 L CA 0.649 55.508 54.840 0.030 0.000 0.872 120 L CB -0.330 41.748 42.059 0.032 0.000 1.088 120 L HN -0.184 nan 8.230 nan 0.000 0.479 121 D N 2.071 122.487 120.400 0.025 0.000 2.078 121 D HA -0.098 4.551 4.640 0.015 0.000 0.193 121 D C 1.770 178.060 176.300 -0.018 0.000 0.990 121 D CA 2.138 56.130 54.000 -0.014 0.000 0.827 121 D CB -0.333 40.428 40.800 -0.066 0.000 0.975 121 D HN 0.518 nan 8.370 nan 0.000 0.451 122 K N 1.094 121.487 120.400 -0.012 0.000 3.045 122 K HA 0.059 4.388 4.320 0.015 0.000 0.355 122 K C 0.725 177.323 176.600 -0.003 0.000 1.033 122 K CA 0.447 56.727 56.287 -0.010 0.000 1.253 122 K CB -1.152 31.345 32.500 -0.005 0.000 1.198 122 K HN 0.167 nan 8.250 nan 0.000 0.487 123 S N 1.134 116.834 115.700 -0.000 0.000 4.684 123 S HA -0.187 4.292 4.470 0.015 0.000 0.564 123 S C 0.571 175.171 174.600 0.001 0.000 0.942 123 S CA 1.648 59.849 58.200 0.001 0.000 1.089 123 S CB -1.416 61.787 63.200 0.004 0.000 1.736 123 S HN 0.794 nan 8.310 nan 0.000 0.387 124 E N 2.294 122.493 120.200 -0.001 0.000 3.996 124 E HA -0.280 4.079 4.350 0.015 0.000 0.192 124 E C -0.053 176.546 176.600 -0.002 0.000 1.191 124 E CA 1.565 57.965 56.400 -0.001 0.000 2.324 124 E CB -0.915 28.785 29.700 0.001 0.000 1.801 124 E HN 0.785 nan 8.360 nan 0.000 0.390 125 I N 0.328 120.898 120.570 -0.001 0.000 2.743 125 I HA 0.453 4.632 4.170 0.015 0.000 0.292 125 I C -0.615 175.502 176.117 -0.001 0.000 1.343 125 I CA -0.402 60.897 61.300 -0.002 0.000 1.038 125 I CB 1.880 39.879 38.000 -0.000 0.000 1.311 125 I HN 0.360 nan 8.210 nan 0.000 0.426 126 A N 3.468 126.284 122.820 -0.005 0.000 2.351 126 A HA 0.814 5.143 4.320 0.015 0.000 0.257 126 A C 0.494 178.080 177.584 0.003 0.000 1.087 126 A CA 0.631 52.665 52.037 -0.005 0.000 0.798 126 A CB 0.926 19.914 19.000 -0.019 0.000 1.033 126 A HN 0.942 nan 8.150 nan 0.000 0.488 127 A N 0.977 123.804 122.820 0.012 0.000 2.284 127 A HA 0.654 4.983 4.320 0.015 0.000 0.219 127 A C 0.632 178.229 177.584 0.020 0.000 2.353 127 A CA 1.065 53.113 52.037 0.018 0.000 1.164 127 A CB -0.071 18.945 19.000 0.026 0.000 1.293 127 A HN 0.767 nan 8.150 nan 0.000 0.586 128 K N -0.969 119.451 120.400 0.034 0.000 2.512 128 K HA 0.407 4.735 4.320 0.015 0.000 0.263 128 K C 0.643 177.280 176.600 0.061 0.000 0.966 128 K CA -0.192 56.118 56.287 0.038 0.000 0.851 128 K CB 1.290 33.810 32.500 0.035 0.000 1.395 128 K HN 0.342 nan 8.250 nan 0.000 0.440 129 R N 1.018 121.551 120.500 0.055 0.000 2.200 129 R HA -0.154 4.195 4.340 0.015 0.000 0.234 129 R C 0.024 176.402 176.300 0.130 0.000 1.127 129 R CA 1.957 58.104 56.100 0.079 0.000 0.989 129 R CB -0.336 29.998 30.300 0.057 0.000 0.869 129 R HN 0.599 nan 8.270 nan 0.000 0.459 130 D N 0.767 121.227 120.400 0.100 0.000 2.276 130 D HA -0.242 4.407 4.640 0.015 0.000 0.200 130 D C 1.280 177.644 176.300 0.107 0.000 1.004 130 D CA 1.228 55.279 54.000 0.084 0.000 0.898 130 D CB -0.378 40.455 40.800 0.055 0.000 0.906 130 D HN 0.319 nan 8.370 nan 0.000 0.457 131 F N 1.954 121.906 119.950 0.002 0.000 2.176 131 F HA -0.296 4.240 4.527 0.015 0.000 0.301 131 F C 2.228 178.033 175.800 0.008 0.000 1.071 131 F CA 1.801 59.801 58.000 0.001 0.000 1.289 131 F CB 0.063 39.061 39.000 -0.003 0.000 1.028 131 F HN 0.014 nan 8.300 nan 0.000 0.494 132 E N -0.116 120.224 120.200 0.233 0.000 2.072 132 E HA -0.234 4.125 4.350 0.015 0.000 0.191 132 E C 1.909 178.541 176.600 0.054 0.000 0.985 132 E CA 1.250 57.746 56.400 0.160 0.000 0.801 132 E CB -0.754 29.021 29.700 0.125 0.000 0.750 132 E HN 0.383 nan 8.360 nan 0.000 0.452 133 Q N 0.985 120.802 119.800 0.029 0.000 2.016 133 Q HA 0.050 4.398 4.340 0.015 0.000 0.200 133 Q C 2.320 178.300 176.000 -0.033 0.000 0.978 133 Q CA 2.068 57.873 55.803 0.004 0.000 0.833 133 Q CB -0.991 27.751 28.738 0.006 0.000 0.895 133 Q HN 0.419 nan 8.270 nan 0.000 0.427 134 A N 0.437 123.204 122.820 -0.088 0.000 1.915 134 A HA -0.326 4.003 4.320 0.015 0.000 0.220 134 A C 2.108 179.594 177.584 -0.164 0.000 1.198 134 A CA 2.358 54.294 52.037 -0.168 0.000 0.647 134 A CB -0.630 18.172 19.000 -0.330 0.000 0.825 134 A HN 0.419 nan 8.150 nan 0.000 0.456 135 Q N -0.543 119.139 119.800 -0.195 0.000 2.096 135 Q HA -0.030 4.319 4.340 0.015 0.000 0.197 135 Q C 2.263 178.288 176.000 0.041 0.000 0.964 135 Q CA 1.830 57.580 55.803 -0.089 0.000 0.838 135 Q CB -0.201 28.500 28.738 -0.061 0.000 0.906 135 Q HN 0.605 nan 8.270 nan 0.000 0.444 136 S N 1.000 116.715 115.700 0.024 0.000 2.368 136 S HA -0.132 4.347 4.470 0.015 0.000 0.225 136 S C 1.301 175.914 174.600 0.023 0.000 1.030 136 S CA 1.291 59.509 58.200 0.030 0.000 0.999 136 S CB -0.377 62.837 63.200 0.024 0.000 0.844 136 S HN 0.438 nan 8.310 nan 0.000 0.459 137 D N 0.233 120.646 120.400 0.021 0.000 2.117 137 D HA -0.081 4.568 4.640 0.015 0.000 0.197 137 D C 1.601 177.919 176.300 0.030 0.000 0.987 137 D CA 0.990 55.000 54.000 0.017 0.000 0.829 137 D CB -0.305 40.503 40.800 0.013 0.000 0.961 137 D HN 0.541 nan 8.370 nan 0.000 0.460 138 Y N 1.738 122.001 120.300 -0.060 0.000 2.130 138 Y HA -0.166 4.393 4.550 0.015 0.000 0.287 138 Y C 1.829 177.706 175.900 -0.037 0.000 1.124 138 Y CA 1.576 59.643 58.100 -0.055 0.000 1.118 138 Y CB -0.141 38.272 38.460 -0.078 0.000 0.994 138 Y HN -0.207 nan 8.280 nan 0.000 0.497 139 D N 0.278 120.647 120.400 -0.052 0.000 2.170 139 D HA -0.318 4.331 4.640 0.015 0.000 0.193 139 D C 2.029 178.216 176.300 -0.189 0.000 1.004 139 D CA 2.074 55.995 54.000 -0.131 0.000 0.860 139 D CB -0.489 40.328 40.800 0.029 0.000 0.931 139 D HN 0.604 nan 8.370 nan 0.000 0.448 140 Q N 0.425 120.151 119.800 -0.123 0.000 2.046 140 Q HA -0.074 4.275 4.340 0.015 0.000 0.200 140 Q C 2.050 177.971 176.000 -0.132 0.000 0.975 140 Q CA 1.900 57.644 55.803 -0.099 0.000 0.836 140 Q CB -0.183 28.522 28.738 -0.054 0.000 0.896 140 Q HN 0.192 nan 8.270 nan 0.000 0.428 141 A N 0.590 123.312 122.820 -0.163 0.000 1.972 141 A HA -0.056 4.273 4.320 0.015 0.000 0.219 141 A C 2.287 179.754 177.584 -0.195 0.000 1.169 141 A CA 1.595 53.544 52.037 -0.148 0.000 0.635 141 A CB -1.062 17.867 19.000 -0.119 0.000 0.810 141 A HN 0.586 nan 8.150 nan 0.000 0.446 142 A N -0.480 122.136 122.820 -0.339 0.000 1.858 142 A HA -0.070 4.259 4.320 0.015 0.000 0.216 142 A C 2.464 179.942 177.584 -0.175 0.000 1.190 142 A CA 2.061 53.907 52.037 -0.319 0.000 0.617 142 A CB -0.966 17.724 19.000 -0.517 0.000 0.827 142 A HN 0.445 nan 8.150 nan 0.000 0.443 143 S N -0.209 115.399 115.700 -0.153 0.000 2.359 143 S HA -0.196 4.283 4.470 0.015 0.000 0.224 143 S C 1.872 176.431 174.600 -0.068 0.000 1.035 143 S CA 1.647 59.793 58.200 -0.089 0.000 1.018 143 S CB -0.388 62.769 63.200 -0.071 0.000 0.876 143 S HN 0.687 nan 8.310 nan 0.000 0.448 144 E N 0.714 120.871 120.200 -0.071 0.000 2.085 144 E HA -0.137 4.222 4.350 0.015 0.000 0.194 144 E C 2.307 178.880 176.600 -0.046 0.000 0.994 144 E CA 1.215 57.584 56.400 -0.051 0.000 0.801 144 E CB -0.206 29.465 29.700 -0.049 0.000 0.743 144 E HN 0.412 nan 8.360 nan 0.000 0.453 145 S N 0.856 116.521 115.700 -0.058 0.000 2.343 145 S HA -0.288 4.191 4.470 0.015 0.000 0.219 145 S C 2.153 176.732 174.600 -0.035 0.000 1.033 145 S CA 1.780 59.953 58.200 -0.045 0.000 1.014 145 S CB -0.243 62.925 63.200 -0.054 0.000 0.915 145 S HN 0.297 nan 8.310 nan 0.000 0.435 146 Q N 0.517 120.291 119.800 -0.043 0.000 2.268 146 Q HA -0.281 4.068 4.340 0.015 0.000 0.213 146 Q C 2.261 178.248 176.000 -0.022 0.000 0.995 146 Q CA 1.952 57.737 55.803 -0.030 0.000 0.901 146 Q CB -0.200 28.516 28.738 -0.037 0.000 0.921 146 Q HN 0.608 nan 8.270 nan 0.000 0.421 147 R N -0.629 119.856 120.500 -0.024 0.000 2.056 147 R HA -0.077 4.272 4.340 0.015 0.000 0.227 147 R C 2.288 178.582 176.300 -0.010 0.000 1.149 147 R CA 1.258 57.348 56.100 -0.016 0.000 0.937 147 R CB -0.495 29.794 30.300 -0.017 0.000 0.835 147 R HN 0.312 nan 8.270 nan 0.000 0.430 148 A N 1.228 124.041 122.820 -0.012 0.000 1.958 148 A HA -0.262 4.067 4.320 0.015 0.000 0.221 148 A C 1.628 179.212 177.584 -0.001 0.000 1.178 148 A CA 2.298 54.331 52.037 -0.006 0.000 0.642 148 A CB -0.818 18.176 19.000 -0.009 0.000 0.816 148 A HN 0.488 nan 8.150 nan 0.000 0.453 149 D N -0.667 119.731 120.400 -0.004 0.000 2.218 149 D HA 0.018 4.667 4.640 0.015 0.000 0.204 149 D C 2.026 178.329 176.300 0.005 0.000 0.976 149 D CA 1.431 55.431 54.000 0.001 0.000 0.853 149 D CB -0.134 40.664 40.800 -0.003 0.000 0.939 149 D HN 0.491 nan 8.370 nan 0.000 0.481 150 A N -0.387 122.436 122.820 0.004 0.000 1.997 150 A HA 0.034 4.363 4.320 0.015 0.000 0.212 150 A C 2.114 179.704 177.584 0.011 0.000 1.178 150 A CA 0.224 52.265 52.037 0.007 0.000 0.698 150 A CB 0.033 19.035 19.000 0.004 0.000 0.842 150 A HN -0.052 nan 8.150 nan 0.000 0.458 151 R N -0.483 120.024 120.500 0.011 0.000 2.081 151 R HA -0.094 4.255 4.340 0.015 0.000 0.235 151 R C 1.949 178.263 176.300 0.023 0.000 1.131 151 R CA 1.440 57.549 56.100 0.016 0.000 0.960 151 R CB -0.733 29.575 30.300 0.014 0.000 0.856 151 R HN 0.469 nan 8.270 nan 0.000 0.436 152 L N 0.631 121.867 121.223 0.022 0.000 2.005 152 L HA -0.068 4.281 4.340 0.015 0.000 0.207 152 L C 2.388 179.275 176.870 0.028 0.000 1.072 152 L CA 2.116 56.974 54.840 0.031 0.000 0.744 152 L CB -0.969 41.108 42.059 0.030 0.000 0.895 152 L HN 0.173 nan 8.230 nan 0.000 0.433 153 A N -1.170 121.662 122.820 0.021 0.000 1.884 153 A HA -0.364 3.965 4.320 0.015 0.000 0.219 153 A C 2.248 179.843 177.584 0.018 0.000 1.197 153 A CA 2.392 54.440 52.037 0.018 0.000 0.637 153 A CB -0.795 18.212 19.000 0.013 0.000 0.827 153 A HN 0.642 nan 8.150 nan 0.000 0.450 154 Q N -0.859 118.952 119.800 0.019 0.000 2.050 154 Q HA -0.092 4.257 4.340 0.015 0.000 0.202 154 Q C 2.222 178.236 176.000 0.024 0.000 0.980 154 Q CA 1.483 57.298 55.803 0.020 0.000 0.840 154 Q CB -0.246 28.504 28.738 0.020 0.000 0.898 154 Q HN 0.699 nan 8.270 nan 0.000 0.424 155 L N -0.689 120.552 121.223 0.029 0.000 2.005 155 L HA -0.122 4.227 4.340 0.015 0.000 0.207 155 L C 2.387 179.275 176.870 0.030 0.000 1.072 155 L CA 1.362 56.223 54.840 0.035 0.000 0.744 155 L CB -0.981 41.106 42.059 0.046 0.000 0.895 155 L HN 0.395 nan 8.230 nan 0.000 0.433 156 G N -0.583 108.234 108.800 0.029 0.000 2.462 156 G HA2 -0.229 3.740 3.960 0.015 0.000 0.220 156 G HA3 -0.229 3.740 3.960 0.015 0.000 0.220 156 G C 1.695 176.599 174.900 0.006 0.000 1.121 156 G CA 0.788 45.898 45.100 0.017 0.000 0.758 156 G HN 0.488 nan 8.290 nan 0.000 0.559 157 A N 0.312 123.138 122.820 0.011 0.000 2.015 157 A HA 0.077 4.406 4.320 0.015 0.000 0.219 157 A C 2.275 179.863 177.584 0.007 0.000 1.163 157 A CA 1.745 53.787 52.037 0.007 0.000 0.646 157 A CB -0.198 18.808 19.000 0.010 0.000 0.806 157 A HN 0.392 nan 8.150 nan 0.000 0.448 158 K N -1.514 118.893 120.400 0.012 0.000 2.211 158 K HA 0.052 4.381 4.320 0.015 0.000 0.201 158 K C 1.443 178.048 176.600 0.008 0.000 1.052 158 K CA 0.800 57.096 56.287 0.015 0.000 0.973 158 K CB 0.063 32.578 32.500 0.025 0.000 0.766 158 K HN 0.402 nan 8.250 nan 0.000 0.466 159 G N -0.350 108.451 108.800 0.002 0.000 3.651 159 G HA2 0.084 4.053 3.960 0.015 0.000 0.279 159 G HA3 0.084 4.053 3.960 0.015 0.000 0.279 159 G C 0.907 175.786 174.900 -0.035 0.000 1.024 159 G CA -0.025 45.067 45.100 -0.013 0.000 0.813 159 G HN 0.282 nan 8.290 nan 0.000 0.518 160 G N 0.811 109.593 108.800 -0.030 0.000 2.421 160 G HA2 0.107 4.076 3.960 0.015 0.000 0.217 160 G HA3 0.107 4.076 3.960 0.015 0.000 0.217 160 G C 1.514 176.385 174.900 -0.048 0.000 1.143 160 G CA 1.080 46.156 45.100 -0.041 0.000 0.784 160 G HN 0.444 nan 8.290 nan 0.000 0.541 161 G N -0.153 108.622 108.800 -0.042 0.000 2.920 161 G HA2 0.196 4.165 3.960 0.015 0.000 0.208 161 G HA3 0.196 4.165 3.960 0.015 0.000 0.208 161 G C 1.204 176.067 174.900 -0.061 0.000 1.159 161 G CA 1.397 46.470 45.100 -0.045 0.000 0.784 161 G HN 0.560 nan 8.290 nan 0.000 0.535 162 T N -2.163 112.348 114.554 -0.071 0.000 3.288 162 T HA 0.482 4.841 4.350 0.015 0.000 0.293 162 T C 0.031 174.673 174.700 -0.095 0.000 1.008 162 T CA -0.538 61.507 62.100 -0.091 0.000 0.929 162 T CB 0.252 69.057 68.868 -0.106 0.000 1.152 162 T HN 0.030 nan 8.240 nan 0.000 0.517 163 L N 1.746 122.911 121.223 -0.095 0.000 2.343 163 L HA 0.777 5.126 4.340 0.015 0.000 0.275 163 L C -0.255 176.554 176.870 -0.103 0.000 1.056 163 L CA -0.335 54.434 54.840 -0.118 0.000 0.804 163 L CB 1.800 43.764 42.059 -0.158 0.000 1.203 163 L HN 0.081 nan 8.230 nan 0.000 0.440 164 Q N 2.425 122.166 119.800 -0.099 0.000 2.241 164 Q HA 0.654 5.003 4.340 0.015 0.000 0.262 164 Q C -0.979 174.981 176.000 -0.067 0.000 1.014 164 Q CA -0.389 55.371 55.803 -0.072 0.000 0.885 164 Q CB 1.964 30.671 28.738 -0.052 0.000 1.311 164 Q HN 0.738 nan 8.270 nan 0.000 0.461 165 A N 1.786 124.581 122.820 -0.040 0.000 2.544 165 A HA 0.574 4.903 4.320 0.015 0.000 0.301 165 A C 0.658 178.246 177.584 0.006 0.000 1.368 165 A CA 0.919 52.944 52.037 -0.019 0.000 1.045 165 A CB -1.404 17.588 19.000 -0.014 0.000 1.129 165 A HN 1.044 nan 8.150 nan 0.000 0.540 166 G N 1.563 110.384 108.800 0.034 0.000 2.594 166 G HA2 0.342 4.311 3.960 0.015 0.000 0.217 166 G HA3 0.342 4.311 3.960 0.015 0.000 0.217 166 G C 1.154 176.103 174.900 0.083 0.000 1.163 166 G CA 0.835 45.972 45.100 0.063 0.000 1.074 166 G HN 2.527 nan 8.290 nan 0.000 0.589 167 G N -1.432 107.402 108.800 0.056 0.000 4.655 167 G HA2 0.331 4.300 3.960 0.015 0.000 0.220 167 G HA3 0.331 4.300 3.960 0.015 0.000 0.220 167 G C 1.762 176.701 174.900 0.064 0.000 1.403 167 G CA 2.089 47.219 45.100 0.049 0.000 0.931 167 G HN 2.961 nan 8.290 nan 0.000 0.654 168 G N -2.112 106.754 108.800 0.110 0.000 3.784 168 G HA2 0.435 4.403 3.960 0.015 0.000 0.220 168 G HA3 0.435 4.403 3.960 0.015 0.000 0.220 168 G C 0.251 175.257 174.900 0.177 0.000 0.895 168 G CA 0.786 45.944 45.100 0.098 0.000 0.939 168 G HN 1.970 nan 8.290 nan 0.000 0.708 169 H N -0.886 118.188 119.070 0.007 0.000 2.929 169 H HA -0.142 4.423 4.556 0.015 0.000 0.341 169 H C 0.296 175.627 175.328 0.005 0.000 1.258 169 H CA 0.945 56.997 56.048 0.006 0.000 1.185 169 H CB -1.833 27.936 29.762 0.011 0.000 1.553 169 H HN 1.100 nan 8.280 nan 0.000 0.438 170 I N -1.637 118.959 120.570 0.044 0.000 2.339 170 I HA 0.437 4.615 4.170 0.015 0.000 0.290 170 I C 0.119 176.217 176.117 -0.032 0.000 0.994 170 I CA -0.672 60.636 61.300 0.014 0.000 1.191 170 I CB 1.328 39.338 38.000 0.016 0.000 1.343 170 I HN 0.154 nan 8.210 nan 0.000 0.458 171 L N 5.858 127.061 121.223 -0.033 0.000 2.350 171 L HA 0.759 5.108 4.340 0.015 0.000 0.275 171 L C 0.462 177.274 176.870 -0.096 0.000 1.099 171 L CA -0.669 54.132 54.840 -0.065 0.000 0.808 171 L CB 1.245 43.274 42.059 -0.049 0.000 1.149 171 L HN 0.881 nan 8.230 nan 0.000 0.442 172 A N 3.614 126.354 122.820 -0.134 0.000 2.293 172 A HA 0.608 4.937 4.320 0.015 0.000 0.312 172 A C -0.501 176.917 177.584 -0.276 0.000 1.309 172 A CA -0.503 51.418 52.037 -0.192 0.000 0.839 172 A CB 0.861 19.777 19.000 -0.140 0.000 1.155 172 A HN 0.405 nan 8.150 nan 0.000 0.501 173 V N 3.688 123.307 119.914 -0.492 0.000 2.530 173 V HA 0.295 4.424 4.120 0.015 0.000 0.282 173 V C 0.669 176.481 176.094 -0.471 0.000 1.048 173 V CA -0.026 61.931 62.300 -0.570 0.000 0.997 173 V CB 0.695 31.865 31.823 -1.089 0.000 0.987 173 V HN 0.932 nan 8.190 nan 0.000 0.477 174 R N 2.265 122.597 120.500 -0.280 0.000 2.758 174 R HA 0.562 4.910 4.340 0.015 0.000 0.265 174 R C -0.024 176.190 176.300 -0.143 0.000 1.016 174 R CA -0.499 55.485 56.100 -0.193 0.000 1.040 174 R CB 1.685 31.907 30.300 -0.131 0.000 1.152 174 R HN 0.724 nan 8.270 nan 0.000 0.503 175 S N 1.689 117.329 115.700 -0.101 0.000 2.523 175 S HA 0.228 4.707 4.470 0.015 0.000 0.275 175 S C -1.633 172.936 174.600 -0.051 0.000 1.281 175 S CA -1.442 56.720 58.200 -0.062 0.000 1.050 175 S CB 0.928 64.100 63.200 -0.046 0.000 0.937 175 S HN 0.457 nan 8.310 nan 0.000 0.492 176 P HA 0.225 nan 4.420 nan 0.000 0.251 176 P C 0.164 177.449 177.300 -0.024 0.000 1.223 176 P CA 0.227 63.308 63.100 -0.031 0.000 0.796 176 P CB -0.325 31.360 31.700 -0.025 0.000 1.068 177 I N -4.359 116.196 120.570 -0.025 0.000 2.994 177 I HA 0.516 4.695 4.170 0.015 0.000 0.306 177 I C -1.118 174.983 176.117 -0.026 0.000 1.195 177 I CA -1.410 59.876 61.300 -0.023 0.000 1.001 177 I CB 1.883 39.869 38.000 -0.024 0.000 1.244 177 I HN -0.386 nan 8.210 nan 0.000 0.437 178 N N 2.192 120.877 118.700 -0.025 0.000 2.529 178 N HA 0.737 5.486 4.740 0.015 0.000 0.278 178 N C 0.047 175.536 175.510 -0.035 0.000 1.146 178 N CA 0.185 53.219 53.050 -0.026 0.000 0.980 178 N CB 1.671 40.146 38.487 -0.020 0.000 1.124 178 N HN 1.057 nan 8.380 nan 0.000 0.458 179 G N 0.588 109.367 108.800 -0.035 0.000 2.392 179 G HA2 0.219 4.187 3.960 0.015 0.000 0.260 179 G HA3 0.219 4.187 3.960 0.015 0.000 0.260 179 G C -1.434 173.445 174.900 -0.036 0.000 1.226 179 G CA -0.693 44.382 45.100 -0.042 0.000 0.913 179 G HN 0.379 nan 8.290 nan 0.000 0.483 180 R N -0.549 119.928 120.500 -0.039 0.000 2.778 180 R HA 0.586 4.935 4.340 0.015 0.000 0.277 180 R C -0.629 175.653 176.300 -0.031 0.000 0.977 180 R CA -0.772 55.309 56.100 -0.033 0.000 0.950 180 R CB 2.409 32.688 30.300 -0.034 0.000 1.165 180 R HN 0.327 nan 8.270 nan 0.000 0.474 181 V N 2.814 122.713 119.914 -0.025 0.000 2.434 181 V HA -0.042 4.087 4.120 0.015 0.000 0.281 181 V C 1.201 177.278 176.094 -0.028 0.000 1.005 181 V CA 0.425 62.711 62.300 -0.024 0.000 1.089 181 V CB 0.882 32.692 31.823 -0.020 0.000 0.978 181 V HN 0.617 nan 8.190 nan 0.000 0.474 182 V N 3.168 123.064 119.914 -0.030 0.000 3.431 182 V HA 0.203 4.332 4.120 0.015 0.000 0.253 182 V C 0.355 176.431 176.094 -0.030 0.000 1.184 182 V CA 0.993 63.273 62.300 -0.033 0.000 1.104 182 V CB 0.526 32.325 31.823 -0.040 0.000 0.799 182 V HN 0.957 nan 8.190 nan 0.000 0.462 183 D N -1.930 118.453 120.400 -0.029 0.000 2.859 183 D HA 0.359 5.007 4.640 0.015 0.000 0.223 183 D C -0.088 176.191 176.300 -0.034 0.000 1.218 183 D CA -0.424 53.560 54.000 -0.026 0.000 0.850 183 D CB 2.259 43.047 40.800 -0.020 0.000 1.656 183 D HN -0.150 nan 8.370 nan 0.000 0.484 184 L N 2.507 123.711 121.223 -0.033 0.000 2.985 184 L HA 0.258 4.607 4.340 0.015 0.000 0.177 184 L C 0.216 177.053 176.870 -0.056 0.000 1.387 184 L CA 0.741 55.550 54.840 -0.051 0.000 0.982 184 L CB -0.496 41.539 42.059 -0.041 0.000 1.376 184 L HN 0.917 nan 8.230 nan 0.000 0.603 185 N N 0.504 119.194 118.700 -0.017 0.000 2.725 185 N HA -0.186 4.563 4.740 0.015 0.000 0.251 185 N C -0.511 175.026 175.510 0.044 0.000 1.031 185 N CA 0.649 53.720 53.050 0.035 0.000 0.720 185 N CB -1.816 36.720 38.487 0.081 0.000 0.930 185 N HN 0.376 nan 8.380 nan 0.000 0.543 186 A N -0.889 121.905 122.820 -0.044 0.000 2.572 186 A HA 0.915 5.244 4.320 0.015 0.000 0.295 186 A C -0.662 176.903 177.584 -0.032 0.000 1.072 186 A CA -0.112 51.883 52.037 -0.070 0.000 0.691 186 A CB 1.872 20.608 19.000 -0.440 0.000 1.291 186 A HN 1.085 nan 8.150 nan 0.000 0.404 187 A N 0.586 123.419 122.820 0.023 0.000 2.350 187 A HA 0.781 5.110 4.320 0.015 0.000 0.324 187 A C 0.160 177.749 177.584 0.008 0.000 1.118 187 A CA -0.414 51.635 52.037 0.020 0.000 0.783 187 A CB 0.548 19.578 19.000 0.050 0.000 1.236 187 A HN 1.017 nan 8.150 nan 0.000 0.457 188 T N 1.115 115.670 114.554 0.002 0.000 2.916 188 T HA 0.447 4.805 4.350 0.015 0.000 0.303 188 T C 1.510 176.228 174.700 0.029 0.000 1.025 188 T CA 1.152 63.257 62.100 0.008 0.000 1.142 188 T CB 0.831 69.703 68.868 0.007 0.000 0.947 188 T HN 2.106 nan 8.240 nan 0.000 0.544 189 G N 1.767 110.590 108.800 0.039 0.000 2.299 189 G HA2 -0.156 3.812 3.960 0.015 0.000 0.237 189 G HA3 -0.156 3.812 3.960 0.015 0.000 0.237 189 G C 0.428 175.381 174.900 0.089 0.000 1.027 189 G CA 0.008 45.142 45.100 0.058 0.000 0.619 189 G HN 1.241 nan 8.290 nan 0.000 0.513 190 A N -0.120 122.757 122.820 0.094 0.000 2.483 190 A HA 0.530 4.859 4.320 0.015 0.000 0.238 190 A C -0.002 177.698 177.584 0.193 0.000 1.070 190 A CA 0.390 52.513 52.037 0.144 0.000 0.770 190 A CB 0.211 19.307 19.000 0.159 0.000 1.008 190 A HN 1.237 nan 8.150 nan 0.000 0.497 191 Y N 1.043 121.404 120.300 0.101 0.000 2.301 191 Y HA 0.398 4.957 4.550 0.014 0.000 0.325 191 Y C -0.144 175.864 175.900 0.181 0.000 1.203 191 Y CA -0.076 58.094 58.100 0.115 0.000 1.255 191 Y CB 0.837 39.331 38.460 0.058 0.000 1.232 191 Y HN 0.696 nan 8.280 nan 0.000 0.501 192 W N 8.331 129.488 121.300 -0.239 0.000 2.411 192 W HA 0.187 4.853 4.660 0.010 0.000 0.317 192 W C -0.516 175.958 176.519 -0.075 0.000 1.030 192 W CA -0.613 56.656 57.345 -0.127 0.000 1.239 192 W CB 1.411 30.761 29.460 -0.182 0.000 1.304 192 W HN 0.844 nan 8.180 nan 0.000 0.437 193 N N 2.264 120.880 118.700 -0.140 0.000 2.482 193 N HA -0.075 4.674 4.740 0.015 0.000 0.179 193 N C 0.200 175.654 175.510 -0.094 0.000 1.039 193 N CA 0.048 53.096 53.050 -0.004 0.000 0.884 193 N CB -0.013 38.502 38.487 0.046 0.000 1.113 193 N HN 0.264 nan 8.380 nan 0.000 0.440 194 D N 1.213 121.428 120.400 -0.308 0.000 2.358 194 D HA 0.308 4.957 4.640 0.015 0.000 0.244 194 D C -0.634 175.662 176.300 -0.006 0.000 1.163 194 D CA 0.592 54.482 54.000 -0.184 0.000 0.945 194 D CB 1.227 41.854 40.800 -0.288 0.000 1.152 194 D HN 0.098 nan 8.370 nan 0.000 0.451 195 T N -0.388 114.185 114.554 0.033 0.000 2.932 195 T HA 0.174 4.533 4.350 0.015 0.000 0.318 195 T C 1.324 176.059 174.700 0.058 0.000 1.265 195 T CA -0.164 61.993 62.100 0.095 0.000 1.036 195 T CB 1.287 70.222 68.868 0.113 0.000 1.209 195 T HN 0.461 nan 8.240 nan 0.000 0.484 196 T N 1.065 115.660 114.554 0.068 0.000 2.522 196 T HA -0.269 4.089 4.350 0.015 0.000 0.253 196 T C 2.039 176.845 174.700 0.177 0.000 1.218 196 T CA 3.015 65.178 62.100 0.104 0.000 1.155 196 T CB -1.218 67.700 68.868 0.083 0.000 0.855 196 T HN 2.013 nan 8.240 nan 0.000 0.435 197 A N 0.986 123.893 122.820 0.146 0.000 1.888 197 A HA -0.188 4.140 4.320 0.015 0.000 0.344 197 A C 1.574 179.395 177.584 0.395 0.000 1.767 197 A CA 3.371 55.555 52.037 0.245 0.000 1.063 197 A CB -1.980 17.221 19.000 0.336 0.000 1.470 197 A HN 2.676 nan 8.150 nan 0.000 0.706 198 S N -2.303 113.651 115.700 0.423 0.000 2.818 198 S HA -0.014 4.465 4.470 0.015 0.000 0.848 198 S C 0.340 174.883 174.600 -0.094 0.000 0.793 198 S CA 0.641 58.920 58.200 0.130 0.000 1.537 198 S CB -1.644 61.618 63.200 0.102 0.000 1.099 198 S HN 1.742 nan 8.310 nan 0.000 0.425 199 L N 4.324 125.199 121.223 -0.580 0.000 2.095 199 L HA 0.179 4.527 4.340 0.015 0.000 0.204 199 L C 1.480 178.057 176.870 -0.487 0.000 1.080 199 L CA 1.827 56.064 54.840 -1.004 0.000 0.759 199 L CB -0.742 40.338 42.059 -1.632 0.000 0.914 199 L HN 0.901 nan 8.230 nan 0.000 0.439 200 M N -2.195 117.238 119.600 -0.278 0.000 2.779 200 M HA 0.484 4.973 4.480 0.015 0.000 0.277 200 M C -1.146 175.126 176.300 -0.046 0.000 1.284 200 M CA -0.635 54.592 55.300 -0.123 0.000 0.801 200 M CB 2.321 34.870 32.600 -0.086 0.000 1.712 200 M HN -0.360 nan 8.290 nan 0.000 0.453 201 T N 1.287 115.824 114.554 -0.028 0.000 2.906 201 T HA 0.560 4.918 4.350 0.015 0.000 0.302 201 T C -0.712 173.976 174.700 -0.019 0.000 1.002 201 T CA -0.530 61.560 62.100 -0.017 0.000 0.988 201 T CB 1.502 70.359 68.868 -0.018 0.000 0.972 201 T HN 0.474 nan 8.240 nan 0.000 0.447 202 V N 2.635 122.540 119.914 -0.015 0.000 2.567 202 V HA 0.892 5.021 4.120 0.015 0.000 0.289 202 V C 0.256 176.328 176.094 -0.037 0.000 1.049 202 V CA -0.392 61.894 62.300 -0.023 0.000 0.969 202 V CB 1.244 33.056 31.823 -0.018 0.000 0.995 202 V HN 1.123 nan 8.190 nan 0.000 0.471 203 A N 3.100 125.891 122.820 -0.049 0.000 2.589 203 A HA 0.661 4.990 4.320 0.015 0.000 0.296 203 A C -1.559 175.976 177.584 -0.082 0.000 1.062 203 A CA -0.553 51.442 52.037 -0.070 0.000 0.686 203 A CB 1.857 20.812 19.000 -0.074 0.000 1.282 203 A HN 0.715 nan 8.150 nan 0.000 0.404 204 D N 1.939 122.270 120.400 -0.114 0.000 2.454 204 D HA 0.497 5.146 4.640 0.015 0.000 0.247 204 D C -0.385 175.789 176.300 -0.210 0.000 1.129 204 D CA -0.188 53.732 54.000 -0.133 0.000 0.877 204 D CB 0.535 41.264 40.800 -0.119 0.000 1.082 204 D HN 0.342 nan 8.370 nan 0.000 0.537 205 L N 2.897 124.019 121.223 -0.168 0.000 2.912 205 L HA 0.154 4.502 4.340 0.015 0.000 0.240 205 L C 1.990 178.777 176.870 -0.138 0.000 1.262 205 L CA -0.253 54.478 54.840 -0.183 0.000 1.058 205 L CB -0.128 41.861 42.059 -0.117 0.000 1.383 205 L HN 0.309 nan 8.230 nan 0.000 0.512 206 S N -0.414 115.198 115.700 -0.148 0.000 2.402 206 S HA -0.188 4.291 4.470 0.015 0.000 0.233 206 S C 0.650 175.273 174.600 0.039 0.000 1.030 206 S CA 1.078 59.251 58.200 -0.045 0.000 1.003 206 S CB -0.623 62.572 63.200 -0.009 0.000 0.813 206 S HN 0.720 nan 8.310 nan 0.000 0.477 207 H N -1.042 118.040 119.070 0.021 0.000 2.895 207 H HA 0.788 5.352 4.556 0.014 0.000 0.373 207 H C -0.774 174.572 175.328 0.029 0.000 1.174 207 H CA -0.865 55.221 56.048 0.062 0.000 1.144 207 H CB 1.687 31.499 29.762 0.082 0.000 1.793 207 H HN 0.252 nan 8.280 nan 0.000 0.551 208 V N -0.539 119.527 119.914 0.253 0.000 3.001 208 V HA 0.600 4.729 4.120 0.015 0.000 0.314 208 V C -1.047 175.265 176.094 0.363 0.000 1.099 208 V CA -1.114 61.268 62.300 0.138 0.000 0.989 208 V CB 1.723 33.603 31.823 0.095 0.000 1.040 208 V HN 0.602 nan 8.190 nan 0.000 0.434 209 F N 1.480 121.533 119.950 0.172 0.000 2.427 209 F HA 0.606 5.140 4.527 0.012 0.000 0.352 209 F C 0.432 176.303 175.800 0.120 0.000 1.100 209 F CA -1.239 56.859 58.000 0.162 0.000 1.191 209 F CB 1.331 40.398 39.000 0.111 0.000 1.128 209 F HN 0.310 nan 8.300 nan 0.000 0.533 210 V N 3.469 123.572 119.914 0.314 0.000 2.318 210 V HA 0.269 4.398 4.120 0.015 0.000 0.271 210 V C 0.003 176.194 176.094 0.162 0.000 1.030 210 V CA -0.486 61.890 62.300 0.127 0.000 0.844 210 V CB 0.890 32.617 31.823 -0.160 0.000 1.015 210 V HN 0.751 nan 8.190 nan 0.000 0.460 211 T N 5.288 119.939 114.554 0.162 0.000 2.801 211 T HA 0.652 5.010 4.350 0.015 0.000 0.306 211 T C 0.289 175.063 174.700 0.124 0.000 1.020 211 T CA -0.148 62.036 62.100 0.140 0.000 0.948 211 T CB 1.210 70.165 68.868 0.146 0.000 0.962 211 T HN 0.811 nan 8.240 nan 0.000 0.465 212 A N 4.131 127.031 122.820 0.133 0.000 2.282 212 A HA 0.718 5.047 4.320 0.015 0.000 0.319 212 A C 0.052 177.694 177.584 0.096 0.000 1.121 212 A CA -0.844 51.269 52.037 0.127 0.000 0.836 212 A CB 0.660 19.782 19.000 0.204 0.000 1.146 212 A HN 0.744 nan 8.150 nan 0.000 0.494 213 N N 0.056 118.799 118.700 0.070 0.000 2.354 213 N HA 0.561 5.310 4.740 0.015 0.000 0.287 213 N C -0.832 174.693 175.510 0.024 0.000 1.016 213 N CA -0.093 52.983 53.050 0.043 0.000 0.871 213 N CB 2.163 40.669 38.487 0.032 0.000 1.299 213 N HN 0.818 nan 8.380 nan 0.000 0.482 214 A N 1.854 124.671 122.820 -0.006 0.000 2.330 214 A HA 0.539 4.868 4.320 0.015 0.000 0.329 214 A C -0.282 177.265 177.584 -0.061 0.000 1.135 214 A CA -0.588 51.423 52.037 -0.043 0.000 0.817 214 A CB 1.454 20.396 19.000 -0.096 0.000 1.269 214 A HN 0.594 nan 8.150 nan 0.000 0.469 215 Q N -0.526 119.224 119.800 -0.083 0.000 2.195 215 Q HA 0.485 4.834 4.340 0.015 0.000 0.250 215 Q C 1.269 177.194 176.000 -0.126 0.000 0.988 215 Q CA -0.028 55.724 55.803 -0.084 0.000 0.911 215 Q CB 0.797 29.496 28.738 -0.066 0.000 1.258 215 Q HN 0.902 nan 8.270 nan 0.000 0.475 216 E N 1.304 121.441 120.200 -0.106 0.000 2.160 216 E HA -0.273 4.086 4.350 0.015 0.000 0.195 216 E C 1.776 178.272 176.600 -0.174 0.000 0.991 216 E CA 2.000 58.326 56.400 -0.123 0.000 0.810 216 E CB -0.503 29.145 29.700 -0.085 0.000 0.742 216 E HN 0.635 nan 8.360 nan 0.000 0.466 217 K N 0.609 120.913 120.400 -0.160 0.000 2.052 217 K HA -0.186 4.143 4.320 0.015 0.000 0.215 217 K C 0.408 176.791 176.600 -0.361 0.000 1.053 217 K CA 2.000 58.170 56.287 -0.195 0.000 0.934 217 K CB 0.009 32.434 32.500 -0.125 0.000 0.717 217 K HN 0.358 nan 8.250 nan 0.000 0.450 218 D N 0.074 120.241 120.400 -0.388 0.000 2.863 218 D HA 0.104 4.753 4.640 0.015 0.000 0.323 218 D C -0.080 175.901 176.300 -0.532 0.000 1.286 218 D CA -0.032 53.593 54.000 -0.625 0.000 0.921 218 D CB 1.063 41.474 40.800 -0.648 0.000 1.024 218 D HN 0.173 nan 8.370 nan 0.000 0.505 219 L N -0.556 120.405 121.223 -0.436 0.000 2.803 219 L HA 0.335 4.683 4.340 0.015 0.000 0.246 219 L C 1.929 178.660 176.870 -0.232 0.000 1.100 219 L CA 0.662 55.335 54.840 -0.279 0.000 0.919 219 L CB 0.652 42.591 42.059 -0.200 0.000 1.285 219 L HN 0.165 nan 8.230 nan 0.000 0.522 220 G N -1.887 106.741 108.800 -0.287 0.000 2.813 220 G HA2 -0.077 3.892 3.960 0.015 0.000 0.209 220 G HA3 -0.077 3.892 3.960 0.015 0.000 0.209 220 G C 0.918 175.809 174.900 -0.016 0.000 1.150 220 G CA 0.376 45.380 45.100 -0.160 0.000 0.785 220 G HN 0.603 nan 8.290 nan 0.000 0.535 221 H N -0.894 118.034 119.070 -0.237 0.000 2.586 221 H HA 0.242 4.807 4.556 0.015 0.000 0.273 221 H C 0.148 175.476 175.328 0.001 0.000 0.997 221 H CA -0.555 55.383 56.048 -0.183 0.000 1.177 221 H CB 0.961 30.438 29.762 -0.474 0.000 1.471 221 H HN 0.222 nan 8.280 nan 0.000 0.538 222 V N -0.052 119.893 119.914 0.052 0.000 2.630 222 V HA 0.397 4.526 4.120 0.015 0.000 0.305 222 V C -0.689 175.495 176.094 0.149 0.000 1.046 222 V CA -1.151 61.179 62.300 0.051 0.000 0.934 222 V CB 0.787 32.538 31.823 -0.119 0.000 1.003 222 V HN 0.239 nan 8.190 nan 0.000 0.451 223 Y N 0.587 120.891 120.300 0.007 0.000 2.482 223 Y HA 0.764 5.323 4.550 0.014 0.000 0.334 223 Y C -0.804 175.105 175.900 0.015 0.000 1.091 223 Y CA -1.620 56.479 58.100 -0.002 0.000 1.027 223 Y CB 1.169 39.634 38.460 0.009 0.000 1.306 223 Y HN 0.413 nan 8.280 nan 0.000 0.446 224 V N 4.449 124.422 119.914 0.098 0.000 2.493 224 V HA 0.388 4.517 4.120 0.015 0.000 0.292 224 V C 0.949 177.111 176.094 0.114 0.000 1.016 224 V CA 1.818 64.148 62.300 0.050 0.000 1.097 224 V CB 0.039 31.883 31.823 0.034 0.000 0.947 224 V HN 1.380 nan 8.190 nan 0.000 0.479 225 G N 3.447 112.268 108.800 0.036 0.000 2.796 225 G HA2 -0.140 3.828 3.960 0.015 0.000 0.198 225 G HA3 -0.140 3.828 3.960 0.015 0.000 0.198 225 G C 0.192 175.062 174.900 -0.050 0.000 1.062 225 G CA -0.303 44.840 45.100 0.071 0.000 0.752 225 G HN 0.578 nan 8.290 nan 0.000 0.487 226 Q N 0.367 119.958 119.800 -0.347 0.000 2.428 226 Q HA 0.474 4.823 4.340 0.015 0.000 0.276 226 Q C 0.258 176.204 176.000 -0.089 0.000 1.059 226 Q CA 1.233 56.852 55.803 -0.307 0.000 0.923 226 Q CB 0.501 29.004 28.738 -0.393 0.000 1.283 226 Q HN 0.687 nan 8.270 nan 0.000 0.447 227 S N -0.544 115.114 115.700 -0.069 0.000 4.231 227 S HA 0.019 4.497 4.470 0.015 0.000 0.464 227 S C -1.248 173.262 174.600 -0.151 0.000 0.821 227 S CA 0.146 58.298 58.200 -0.080 0.000 1.138 227 S CB -0.935 62.237 63.200 -0.046 0.000 0.718 227 S HN 0.806 nan 8.310 nan 0.000 0.617 228 A N 1.102 123.786 122.820 -0.227 0.000 2.435 228 A HA 0.855 5.184 4.320 0.015 0.000 0.304 228 A C -0.068 177.315 177.584 -0.336 0.000 1.064 228 A CA -0.525 51.221 52.037 -0.486 0.000 0.727 228 A CB 1.630 20.317 19.000 -0.522 0.000 1.284 228 A HN 0.349 nan 8.150 nan 0.000 0.415 229 T N 1.761 116.069 114.554 -0.410 0.000 2.772 229 T HA 0.505 4.864 4.350 0.015 0.000 0.288 229 T C -0.670 173.866 174.700 -0.272 0.000 0.994 229 T CA -0.176 61.773 62.100 -0.253 0.000 0.951 229 T CB 0.808 69.556 68.868 -0.200 0.000 0.933 229 T HN 0.469 nan 8.240 nan 0.000 0.447 230 V N 4.591 124.385 119.914 -0.201 0.000 2.347 230 V HA 0.526 4.655 4.120 0.015 0.000 0.280 230 V C 0.025 175.870 176.094 -0.415 0.000 1.021 230 V CA -0.902 61.196 62.300 -0.337 0.000 0.847 230 V CB 1.296 32.874 31.823 -0.408 0.000 0.990 230 V HN 0.660 nan 8.190 nan 0.000 0.444 231 K N 5.467 125.652 120.400 -0.359 0.000 2.367 231 K HA 0.567 4.896 4.320 0.015 0.000 0.263 231 K C -0.731 175.736 176.600 -0.221 0.000 1.000 231 K CA -0.298 55.849 56.287 -0.235 0.000 0.891 231 K CB 0.646 33.090 32.500 -0.092 0.000 1.117 231 K HN 0.282 nan 8.250 nan 0.000 0.443 232 F N 1.679 121.646 119.950 0.029 0.000 2.318 232 F HA 0.365 4.900 4.527 0.014 0.000 0.179 232 F C 0.085 175.868 175.800 -0.029 0.000 0.680 232 F CA 0.398 58.391 58.000 -0.011 0.000 1.053 232 F CB 0.311 39.285 39.000 -0.044 0.000 2.274 232 F HN 0.660 nan 8.300 nan 0.000 0.708 233 D N -1.409 119.084 120.400 0.154 0.000 2.369 233 D HA 0.220 4.868 4.640 0.015 0.000 0.164 233 D C -1.374 174.779 176.300 -0.244 0.000 0.891 233 D CA -0.601 53.391 54.000 -0.013 0.000 1.027 233 D CB -0.296 40.532 40.800 0.045 0.000 4.453 233 D HN 0.619 nan 8.370 nan 0.000 0.493 234 A N 2.072 124.643 122.820 -0.415 0.000 3.157 234 A HA 0.519 4.848 4.320 0.015 0.000 0.276 234 A C -1.167 176.361 177.584 -0.093 0.000 1.524 234 A CA -0.452 51.472 52.037 -0.188 0.000 1.236 234 A CB -0.341 18.603 19.000 -0.093 0.000 1.173 234 A HN 0.355 nan 8.150 nan 0.000 0.595 235 Y N 0.513 120.872 120.300 0.097 0.000 2.326 235 Y HA 0.263 4.822 4.550 0.015 0.000 0.331 235 Y C 0.582 176.551 175.900 0.116 0.000 0.962 235 Y CA -1.937 56.225 58.100 0.104 0.000 1.167 235 Y CB 1.103 39.646 38.460 0.138 0.000 1.148 235 Y HN 0.511 nan 8.280 nan 0.000 0.463 236 D N 0.674 121.217 120.400 0.238 0.000 2.104 236 D HA -0.133 4.516 4.640 0.015 0.000 0.194 236 D C -0.307 176.074 176.300 0.135 0.000 0.994 236 D CA 1.550 55.637 54.000 0.145 0.000 0.830 236 D CB 0.191 41.051 40.800 0.100 0.000 0.959 236 D HN 0.519 nan 8.370 nan 0.000 0.452 237 D N 2.236 122.724 120.400 0.147 0.000 2.325 237 D HA 0.139 4.788 4.640 0.015 0.000 0.251 237 D C -1.726 174.657 176.300 0.139 0.000 1.196 237 D CA -1.153 52.912 54.000 0.110 0.000 0.866 237 D CB 1.132 41.980 40.800 0.080 0.000 1.101 237 D HN 0.127 nan 8.370 nan 0.000 0.476 238 P HA 0.056 nan 4.420 nan 0.000 0.274 238 P C -0.539 176.804 177.300 0.071 0.000 1.264 238 P CA -0.247 62.881 63.100 0.047 0.000 0.795 238 P CB 1.140 32.839 31.700 -0.003 0.000 1.064 239 Q N -0.586 119.241 119.800 0.046 0.000 2.403 239 Q HA 0.346 4.695 4.340 0.015 0.000 0.267 239 Q C -2.858 173.193 176.000 0.084 0.000 0.991 239 Q CA -1.748 54.126 55.803 0.119 0.000 0.906 239 Q CB 2.854 31.775 28.738 0.306 0.000 1.422 239 Q HN 0.303 nan 8.270 nan 0.000 0.400 240 P HA 0.455 nan 4.420 nan 0.000 0.282 240 P C -0.800 176.405 177.300 -0.158 0.000 1.249 240 P CA -0.033 63.032 63.100 -0.059 0.000 0.806 240 P CB 1.635 33.288 31.700 -0.078 0.000 0.984 241 G N -0.292 108.424 108.800 -0.140 0.000 2.708 241 G HA2 0.710 4.679 3.960 0.015 0.000 0.289 241 G HA3 0.710 4.679 3.960 0.015 0.000 0.289 241 G C -1.683 173.151 174.900 -0.109 0.000 1.416 241 G CA -0.590 44.381 45.100 -0.216 0.000 0.829 241 G HN 0.593 nan 8.290 nan 0.000 0.480 242 K N -0.464 119.890 120.400 -0.077 0.000 2.471 242 K HA 0.786 5.115 4.320 0.015 0.000 0.252 242 K C -0.098 176.520 176.600 0.030 0.000 0.938 242 K CA -0.252 56.019 56.287 -0.026 0.000 0.796 242 K CB 1.352 33.827 32.500 -0.042 0.000 1.161 242 K HN 2.126 nan 8.250 nan 0.000 0.425 243 V N 1.209 121.156 119.914 0.056 0.000 2.572 243 V HA 0.392 4.521 4.120 0.015 0.000 0.291 243 V C 0.633 176.753 176.094 0.043 0.000 1.039 243 V CA -0.189 62.158 62.300 0.078 0.000 1.055 243 V CB 1.052 32.924 31.823 0.083 0.000 0.969 243 V HN 0.882 nan 8.190 nan 0.000 0.482 244 R N 3.515 124.046 120.500 0.052 0.000 2.225 244 R HA 0.251 4.599 4.340 0.015 0.000 0.194 244 R C -0.360 175.998 176.300 0.097 0.000 0.957 244 R CA 0.516 56.646 56.100 0.051 0.000 1.042 244 R CB 0.394 30.709 30.300 0.026 0.000 1.004 244 R HN 0.864 nan 8.270 nan 0.000 0.509 245 Y N -0.161 120.101 120.300 -0.063 0.000 2.442 245 Y HA 0.363 4.921 4.550 0.014 0.000 0.330 245 Y C -0.173 175.695 175.900 -0.053 0.000 1.100 245 Y CA -0.623 57.438 58.100 -0.064 0.000 1.034 245 Y CB 1.542 39.937 38.460 -0.108 0.000 1.285 245 Y HN -0.239 nan 8.280 nan 0.000 0.440 246 V N 2.868 122.595 119.914 -0.311 0.000 7.129 246 V HA 0.305 4.434 4.120 0.015 0.000 0.056 246 V C 0.160 175.968 176.094 -0.478 0.000 0.804 246 V CA 0.241 62.204 62.300 -0.562 0.000 0.480 246 V CB 0.185 31.347 31.823 -1.102 0.000 0.844 246 V HN 1.005 nan 8.190 nan 0.000 0.752 247 G N -1.117 107.270 108.800 -0.688 0.000 2.894 247 G HA2 0.508 4.477 3.960 0.015 0.000 0.164 247 G HA3 0.508 4.477 3.960 0.015 0.000 0.164 247 G C -0.418 174.350 174.900 -0.220 0.000 1.180 247 G CA 0.914 45.822 45.100 -0.319 0.000 0.997 247 G HN 0.370 nan 8.290 nan 0.000 0.572 248 Q N -1.355 118.396 119.800 -0.082 0.000 1.921 248 Q HA 0.314 4.663 4.340 0.015 0.000 0.192 248 Q C -1.197 174.788 176.000 -0.025 0.000 0.755 248 Q CA -0.145 55.608 55.803 -0.084 0.000 0.904 248 Q CB 1.257 29.933 28.738 -0.104 0.000 1.222 248 Q HN 0.326 nan 8.270 nan 0.000 0.417 249 I N 1.043 121.620 120.570 0.012 0.000 2.686 249 I HA 0.369 4.548 4.170 0.015 0.000 0.295 249 I C -0.605 175.523 176.117 0.018 0.000 1.114 249 I CA -1.124 60.184 61.300 0.013 0.000 1.038 249 I CB 1.612 39.627 38.000 0.024 0.000 1.238 249 I HN 0.056 nan 8.210 nan 0.000 0.420 250 L N 4.570 125.797 121.223 0.006 0.000 2.456 250 L HA 0.232 4.581 4.340 0.015 0.000 0.246 250 L C 0.527 177.406 176.870 0.015 0.000 1.238 250 L CA -0.052 54.791 54.840 0.006 0.000 0.826 250 L CB 0.057 42.114 42.059 -0.003 0.000 1.150 250 L HN 0.579 nan 8.230 nan 0.000 0.514 251 D N -1.360 119.048 120.400 0.013 0.000 2.501 251 D HA 0.257 4.906 4.640 0.015 0.000 0.224 251 D C 1.004 177.311 176.300 0.012 0.000 1.202 251 D CA 0.498 54.508 54.000 0.017 0.000 0.829 251 D CB 0.623 41.434 40.800 0.019 0.000 1.023 251 D HN 0.650 nan 8.370 nan 0.000 0.499 252 A N 0.704 123.529 122.820 0.009 0.000 1.285 252 A HA -0.407 3.922 4.320 0.015 0.000 0.233 252 A C 1.682 179.266 177.584 0.001 0.000 0.551 252 A CA 2.310 54.351 52.037 0.007 0.000 1.094 252 A CB -1.644 17.362 19.000 0.009 0.000 1.471 252 A HN 0.421 nan 8.150 nan 0.000 0.723 253 D N -0.791 119.609 120.400 0.001 0.000 2.078 253 D HA -0.105 4.544 4.640 0.015 0.000 0.193 253 D C 2.144 178.440 176.300 -0.006 0.000 0.990 253 D CA 2.866 56.864 54.000 -0.004 0.000 0.827 253 D CB -0.791 40.009 40.800 0.000 0.000 0.975 253 D HN 1.007 nan 8.370 nan 0.000 0.451 254 T N -3.261 111.292 114.554 -0.002 0.000 3.057 254 T HA 0.205 4.564 4.350 0.015 0.000 0.254 254 T C 1.530 176.226 174.700 -0.007 0.000 1.094 254 T CA 1.477 63.575 62.100 -0.004 0.000 1.088 254 T CB 0.057 68.925 68.868 0.001 0.000 0.934 254 T HN 0.355 nan 8.240 nan 0.000 0.497 255 R N 0.126 120.623 120.500 -0.005 0.000 3.953 255 R HA -0.157 4.192 4.340 0.015 0.000 0.340 255 R C 0.583 176.874 176.300 -0.014 0.000 1.195 255 R CA 1.794 57.889 56.100 -0.008 0.000 0.929 255 R CB -3.287 27.006 30.300 -0.010 0.000 1.402 255 R HN 1.242 nan 8.270 nan 0.000 0.540 256 T N -3.728 110.821 114.554 -0.008 0.000 2.944 256 T HA 0.732 5.091 4.350 0.015 0.000 0.284 256 T C 0.287 174.987 174.700 0.001 0.000 1.010 256 T CA 0.113 62.207 62.100 -0.010 0.000 1.025 256 T CB 2.196 71.062 68.868 -0.003 0.000 1.079 256 T HN 1.007 nan 8.240 nan 0.000 0.516 257 T N 0.283 114.835 114.554 -0.003 0.000 2.912 257 T HA 0.441 4.800 4.350 0.015 0.000 0.288 257 T C -0.677 174.049 174.700 0.044 0.000 1.030 257 T CA -0.921 61.189 62.100 0.017 0.000 1.020 257 T CB 0.799 69.660 68.868 -0.010 0.000 1.056 257 T HN 0.645 nan 8.240 nan 0.000 0.480 258 K N 2.642 123.103 120.400 0.102 0.000 2.339 258 K HA 0.478 4.807 4.320 0.015 0.000 0.286 258 K C -0.971 175.735 176.600 0.177 0.000 1.050 258 K CA -0.470 55.901 56.287 0.141 0.000 0.956 258 K CB 1.103 33.697 32.500 0.156 0.000 0.990 258 K HN 0.308 nan 8.250 nan 0.000 0.475 259 V N 5.134 125.121 119.914 0.122 0.000 2.349 259 V HA 0.301 4.430 4.120 0.015 0.000 0.284 259 V C -0.401 175.775 176.094 0.137 0.000 1.014 259 V CA -0.872 61.492 62.300 0.107 0.000 0.826 259 V CB 0.938 32.770 31.823 0.015 0.000 1.009 259 V HN 0.782 nan 8.190 nan 0.000 0.431 260 R N 5.213 125.798 120.500 0.142 0.000 2.599 260 R HA 0.903 5.251 4.340 0.015 0.000 0.295 260 R C -0.804 175.530 176.300 0.056 0.000 0.963 260 R CA -0.810 55.325 56.100 0.059 0.000 0.883 260 R CB 2.251 32.471 30.300 -0.134 0.000 1.171 260 R HN 0.633 nan 8.270 nan 0.000 0.450 261 M N 1.310 120.992 119.600 0.137 0.000 2.465 261 M HA 0.470 4.959 4.480 0.015 0.000 0.316 261 M C -1.140 175.353 176.300 0.323 0.000 1.121 261 M CA -1.191 54.227 55.300 0.196 0.000 0.934 261 M CB 2.158 34.917 32.600 0.266 0.000 1.692 261 M HN 0.326 nan 8.290 nan 0.000 0.444 262 V N 3.207 123.282 119.914 0.268 0.000 2.498 262 V HA 0.445 4.574 4.120 0.015 0.000 0.279 262 V C -0.713 175.614 176.094 0.389 0.000 1.048 262 V CA -0.027 62.516 62.300 0.405 0.000 0.967 262 V CB 0.882 32.869 31.823 0.274 0.000 0.988 262 V HN 0.744 nan 8.190 nan 0.000 0.473 263 F N 1.832 121.921 119.950 0.232 0.000 2.522 263 F HA 0.409 4.944 4.527 0.014 0.000 0.324 263 F C 0.366 176.276 175.800 0.183 0.000 1.077 263 F CA -0.721 57.392 58.000 0.189 0.000 0.944 263 F CB 1.839 40.976 39.000 0.229 0.000 1.175 263 F HN 0.471 nan 8.300 nan 0.000 0.468 264 D N 1.467 121.997 120.400 0.217 0.000 2.372 264 D HA 0.092 4.741 4.640 0.015 0.000 0.243 264 D C -0.603 175.830 176.300 0.222 0.000 1.121 264 D CA 0.372 54.483 54.000 0.185 0.000 0.898 264 D CB 0.624 41.475 40.800 0.085 0.000 1.202 264 D HN 0.432 nan 8.370 nan 0.000 0.428 265 N N 2.727 121.524 118.700 0.162 0.000 2.711 265 N HA 0.291 5.040 4.740 0.015 0.000 0.263 265 N C -2.484 173.060 175.510 0.057 0.000 1.667 265 N CA -1.340 51.777 53.050 0.112 0.000 0.785 265 N CB 1.140 39.683 38.487 0.093 0.000 1.231 265 N HN 0.146 nan 8.380 nan 0.000 0.503 266 P HA 0.255 nan 4.420 nan 0.000 0.255 266 P C -0.057 177.245 177.300 0.004 0.000 1.248 266 P CA 0.464 63.580 63.100 0.026 0.000 0.807 266 P CB 0.753 32.469 31.700 0.026 0.000 1.150 267 D N -0.862 119.535 120.400 -0.006 0.000 2.455 267 D HA 0.122 4.771 4.640 0.015 0.000 0.228 267 D C 1.044 177.326 176.300 -0.030 0.000 1.070 267 D CA 0.534 54.518 54.000 -0.027 0.000 0.881 267 D CB 0.311 41.081 40.800 -0.050 0.000 1.087 267 D HN 0.046 nan 8.370 nan 0.000 0.498 268 G N 1.537 110.321 108.800 -0.025 0.000 2.547 268 G HA2 0.234 4.203 3.960 0.015 0.000 0.327 268 G HA3 0.234 4.203 3.960 0.015 0.000 0.327 268 G C 0.855 175.738 174.900 -0.027 0.000 1.118 268 G CA -0.587 44.500 45.100 -0.021 0.000 1.022 268 G HN 0.025 nan 8.290 nan 0.000 0.464 269 R N 1.909 122.382 120.500 -0.046 0.000 2.323 269 R HA 0.080 4.429 4.340 0.015 0.000 0.198 269 R C -0.195 176.140 176.300 0.057 0.000 0.988 269 R CA -0.331 55.770 56.100 0.001 0.000 1.041 269 R CB -0.028 30.126 30.300 -0.244 0.000 0.926 269 R HN 0.284 nan 8.270 nan 0.000 0.476 270 L N 2.776 123.968 121.223 -0.052 0.000 2.268 270 L HA 0.246 4.594 4.340 0.015 0.000 0.289 270 L C -0.122 176.692 176.870 -0.094 0.000 1.064 270 L CA -0.109 54.646 54.840 -0.141 0.000 0.824 270 L CB 0.957 42.969 42.059 -0.078 0.000 1.202 270 L HN 0.022 nan 8.230 nan 0.000 0.433 271 R N 4.921 125.349 120.500 -0.120 0.000 2.310 271 R HA 0.409 4.758 4.340 0.015 0.000 0.324 271 R C -2.352 173.899 176.300 -0.082 0.000 0.955 271 R CA -1.993 54.054 56.100 -0.090 0.000 0.830 271 R CB 1.156 31.401 30.300 -0.091 0.000 1.154 271 R HN 0.296 nan 8.270 nan 0.000 0.458 272 P HA -0.136 nan 4.420 nan 0.000 0.257 272 P C 0.731 178.001 177.300 -0.050 0.000 1.162 272 P CA 1.343 64.421 63.100 -0.037 0.000 0.762 272 P CB 0.502 32.176 31.700 -0.042 0.000 0.753 273 G N 2.442 111.220 108.800 -0.035 0.000 2.391 273 G HA2 -0.213 3.756 3.960 0.015 0.000 0.204 273 G HA3 -0.213 3.756 3.960 0.015 0.000 0.204 273 G C 0.299 175.085 174.900 -0.189 0.000 1.012 273 G CA -0.299 44.749 45.100 -0.087 0.000 0.651 273 G HN 0.444 nan 8.290 nan 0.000 0.494 274 M N 1.012 120.514 119.600 -0.162 0.000 2.245 274 M HA 0.425 4.914 4.480 0.015 0.000 0.312 274 M C 0.144 176.441 176.300 -0.005 0.000 1.070 274 M CA 0.466 55.646 55.300 -0.199 0.000 1.162 274 M CB 0.089 32.589 32.600 -0.167 0.000 1.448 274 M HN 0.086 nan 8.290 nan 0.000 0.446 275 F N 0.470 120.435 119.950 0.025 0.000 2.440 275 F HA 0.762 5.297 4.527 0.013 0.000 0.328 275 F C 0.411 176.278 175.800 0.112 0.000 1.070 275 F CA -1.383 56.649 58.000 0.053 0.000 1.011 275 F CB 1.275 40.288 39.000 0.021 0.000 1.226 275 F HN 0.601 nan 8.300 nan 0.000 0.491 276 A N 1.713 124.693 122.820 0.266 0.000 2.602 276 A HA 0.733 5.062 4.320 0.015 0.000 0.290 276 A C -1.390 176.174 177.584 -0.034 0.000 1.114 276 A CA -0.779 51.290 52.037 0.054 0.000 0.683 276 A CB 1.994 20.908 19.000 -0.143 0.000 1.281 276 A HN 0.743 nan 8.150 nan 0.000 0.416 277 Q N -0.417 119.321 119.800 -0.103 0.000 2.552 277 Q HA 0.887 5.236 4.340 0.015 0.000 0.289 277 Q C -0.741 175.174 176.000 -0.141 0.000 1.097 277 Q CA -0.791 54.961 55.803 -0.084 0.000 0.812 277 Q CB 2.367 31.074 28.738 -0.052 0.000 1.460 277 Q HN 2.133 nan 8.270 nan 0.000 0.452 278 A N 0.790 123.553 122.820 -0.096 0.000 2.521 278 A HA 0.569 4.898 4.320 0.015 0.000 0.298 278 A C -0.877 176.658 177.584 -0.082 0.000 1.044 278 A CA -0.062 51.826 52.037 -0.249 0.000 0.911 278 A CB 0.546 19.409 19.000 -0.229 0.000 1.376 278 A HN 1.452 nan 8.150 nan 0.000 0.392 279 T N -0.695 113.740 114.554 -0.198 0.000 3.010 279 T HA 0.022 4.381 4.350 0.015 0.000 0.455 279 T C -0.579 173.592 174.700 -0.882 0.000 0.781 279 T CA 0.844 62.679 62.100 -0.440 0.000 2.406 279 T CB -2.724 65.954 68.868 -0.318 0.000 1.711 279 T HN 1.672 nan 8.240 nan 0.000 0.666 280 F N 0.542 120.181 119.950 -0.517 0.000 2.686 280 F HA 0.759 5.295 4.527 0.015 0.000 0.311 280 F C -0.442 175.058 175.800 -0.499 0.000 1.128 280 F CA -1.575 56.042 58.000 -0.639 0.000 0.946 280 F CB 1.662 39.912 39.000 -1.250 0.000 1.336 280 F HN 0.444 nan 8.300 nan 0.000 0.457 281 L N 1.995 123.205 121.223 -0.021 0.000 2.406 281 L HA 0.427 4.776 4.340 0.015 0.000 0.270 281 L C -0.332 176.701 176.870 0.271 0.000 0.982 281 L CA -0.794 54.107 54.840 0.101 0.000 0.843 281 L CB 2.090 44.193 42.059 0.073 0.000 1.225 281 L HN 0.725 nan 8.230 nan 0.000 0.412 282 S N 2.286 118.210 115.700 0.372 0.000 2.560 282 S HA 0.158 4.637 4.470 0.015 0.000 0.284 282 S C 0.197 174.951 174.600 0.257 0.000 1.327 282 S CA -0.751 57.658 58.200 0.349 0.000 1.055 282 S CB 0.772 64.032 63.200 0.101 0.000 0.868 282 S HN 0.504 nan 8.310 nan 0.000 0.506 283 Q N 2.240 122.180 119.800 0.234 0.000 2.310 283 Q HA 0.126 4.475 4.340 0.015 0.000 0.315 283 Q C -2.226 173.902 176.000 0.213 0.000 1.081 283 Q CA -1.004 54.868 55.803 0.114 0.000 0.981 283 Q CB -0.519 28.175 28.738 -0.074 0.000 1.184 283 Q HN 0.531 nan 8.270 nan 0.000 0.389 284 P HA -0.020 nan 4.420 nan 0.000 0.264 284 P C -0.770 176.611 177.300 0.134 0.000 1.193 284 P CA 0.688 63.817 63.100 0.048 0.000 0.763 284 P CB 0.435 32.135 31.700 0.001 0.000 0.810 285 H N 0.315 119.363 119.070 -0.037 0.000 3.012 285 H HA 0.456 5.021 4.556 0.015 0.000 0.367 285 H C -0.944 174.373 175.328 -0.019 0.000 1.211 285 H CA -1.259 54.772 56.048 -0.029 0.000 1.139 285 H CB 1.008 30.755 29.762 -0.025 0.000 1.838 285 H HN 0.203 nan 8.280 nan 0.000 0.550 286 E N 1.048 121.269 120.200 0.035 0.000 2.166 286 E HA 0.430 4.789 4.350 0.015 0.000 0.279 286 E C -0.199 176.415 176.600 0.024 0.000 1.095 286 E CA -0.059 56.334 56.400 -0.012 0.000 0.888 286 E CB 0.250 29.954 29.700 0.008 0.000 1.041 286 E HN 0.802 nan 8.360 nan 0.000 0.414 287 G N 3.346 112.132 108.800 -0.022 0.000 2.569 287 G HA2 0.520 4.488 3.960 0.015 0.000 0.300 287 G HA3 0.520 4.488 3.960 0.015 0.000 0.300 287 G C -1.142 173.764 174.900 0.011 0.000 1.269 287 G CA -0.862 44.259 45.100 0.035 0.000 0.959 287 G HN 0.594 nan 8.290 nan 0.000 0.478 288 I N 0.124 120.708 120.570 0.025 0.000 2.428 288 I HA 0.751 4.930 4.170 0.015 0.000 0.296 288 I C -0.840 175.284 176.117 0.013 0.000 0.985 288 I CA -0.755 60.552 61.300 0.011 0.000 1.260 288 I CB 1.858 39.863 38.000 0.009 0.000 1.389 288 I HN 0.273 nan 8.210 nan 0.000 0.484 289 V N 7.052 126.969 119.914 0.006 0.000 2.733 289 V HA 0.617 4.746 4.120 0.015 0.000 0.306 289 V C -0.473 175.625 176.094 0.007 0.000 1.084 289 V CA -0.456 61.849 62.300 0.008 0.000 0.905 289 V CB 1.849 33.674 31.823 0.004 0.000 1.010 289 V HN 0.795 nan 8.190 nan 0.000 0.424 290 V N 2.603 122.523 119.914 0.009 0.000 3.046 290 V HA 0.813 4.942 4.120 0.015 0.000 0.316 290 V C -2.657 173.444 176.094 0.012 0.000 1.104 290 V CA -2.619 59.687 62.300 0.010 0.000 1.006 290 V CB 2.104 33.933 31.823 0.009 0.000 1.058 290 V HN 0.672 nan 8.190 nan 0.000 0.440 291 P HA 0.267 nan 4.420 nan 0.000 0.274 291 P C 0.868 178.178 177.300 0.017 0.000 1.237 291 P CA -0.413 62.696 63.100 0.015 0.000 0.793 291 P CB 0.751 32.460 31.700 0.015 0.000 0.977 292 M N 1.284 120.895 119.600 0.017 0.000 2.106 292 M HA -0.164 4.324 4.480 0.015 0.000 0.259 292 M C 1.973 178.286 176.300 0.021 0.000 1.068 292 M CA 2.386 57.697 55.300 0.018 0.000 1.100 292 M CB -2.052 30.559 32.600 0.018 0.000 1.351 292 M HN 0.445 nan 8.290 nan 0.000 0.404 293 S N 0.413 116.126 115.700 0.021 0.000 2.441 293 S HA -0.113 4.366 4.470 0.015 0.000 0.242 293 S C 1.873 176.492 174.600 0.032 0.000 1.018 293 S CA 1.270 59.484 58.200 0.024 0.000 0.988 293 S CB -0.718 62.495 63.200 0.021 0.000 0.778 293 S HN 0.539 nan 8.310 nan 0.000 0.498 294 A N 0.362 123.200 122.820 0.031 0.000 2.147 294 A HA 0.491 4.819 4.320 0.015 0.000 0.211 294 A C 0.791 178.396 177.584 0.034 0.000 1.160 294 A CA -0.071 51.989 52.037 0.039 0.000 0.781 294 A CB -0.221 18.797 19.000 0.031 0.000 0.842 294 A HN 0.551 nan 8.150 nan 0.000 0.475 295 I N -0.042 120.541 120.570 0.023 0.000 2.385 295 I HA 0.553 4.732 4.170 0.015 0.000 0.294 295 I C -0.396 175.735 176.117 0.023 0.000 0.988 295 I CA -0.836 60.469 61.300 0.009 0.000 1.265 295 I CB 1.739 39.742 38.000 0.004 0.000 1.388 295 I HN 0.027 nan 8.210 nan 0.000 0.480 296 V N 6.948 126.870 119.914 0.014 0.000 2.876 296 V HA 0.690 4.819 4.120 0.015 0.000 0.312 296 V C -1.384 174.729 176.094 0.033 0.000 1.085 296 V CA -0.280 62.043 62.300 0.039 0.000 0.945 296 V CB 2.119 33.993 31.823 0.084 0.000 1.017 296 V HN 0.880 nan 8.190 nan 0.000 0.428 297 Q N 3.009 122.839 119.800 0.050 0.000 2.340 297 Q HA 0.619 4.967 4.340 0.015 0.000 0.268 297 Q C 0.249 176.297 176.000 0.080 0.000 1.031 297 Q CA 0.215 56.056 55.803 0.063 0.000 0.804 297 Q CB 2.075 30.844 28.738 0.051 0.000 1.286 297 Q HN 0.882 nan 8.270 nan 0.000 0.448 298 S N 0.864 116.630 115.700 0.111 0.000 2.665 298 S HA 0.486 4.965 4.470 0.015 0.000 0.240 298 S C 0.640 175.323 174.600 0.138 0.000 1.081 298 S CA 0.728 59.000 58.200 0.121 0.000 0.887 298 S CB 0.366 63.647 63.200 0.135 0.000 0.805 298 S HN 0.697 nan 8.310 nan 0.000 0.486 299 G N 0.896 109.811 108.800 0.191 0.000 3.187 299 G HA2 0.377 4.346 3.960 0.015 0.000 0.175 299 G HA3 0.377 4.346 3.960 0.015 0.000 0.175 299 G C -0.271 174.737 174.900 0.181 0.000 1.112 299 G CA -0.383 44.843 45.100 0.211 0.000 0.821 299 G HN 0.564 nan 8.290 nan 0.000 0.636 300 F N 0.419 120.197 119.950 -0.287 0.000 2.600 300 F HA 0.558 5.094 4.527 0.014 0.000 0.369 300 F C -0.860 174.425 175.800 -0.857 0.000 1.164 300 F CA -0.787 56.904 58.000 -0.514 0.000 1.375 300 F CB -1.110 37.562 39.000 -0.546 0.000 1.633 300 F HN 0.193 nan 8.300 nan 0.000 0.624 301 Y N -1.811 118.514 120.300 0.041 0.000 2.705 301 Y HA 0.300 4.859 4.550 0.015 0.000 0.367 301 Y C -0.020 175.869 175.900 -0.019 0.000 1.211 301 Y CA -1.597 56.465 58.100 -0.063 0.000 1.375 301 Y CB -0.024 38.339 38.460 -0.161 0.000 1.404 301 Y HN 0.181 nan 8.280 nan 0.000 0.514 302 T N 2.392 117.014 114.554 0.113 0.000 2.760 302 T HA 0.112 4.471 4.350 0.015 0.000 0.485 302 T C -1.292 173.394 174.700 -0.022 0.000 0.803 302 T CA 0.283 62.414 62.100 0.052 0.000 2.566 302 T CB -0.611 68.292 68.868 0.058 0.000 1.736 302 T HN 1.193 nan 8.240 nan 0.000 0.624 303 R N 1.249 121.694 120.500 -0.091 0.000 2.753 303 R HA 0.796 5.145 4.340 0.015 0.000 0.272 303 R C -1.071 175.071 176.300 -0.263 0.000 1.034 303 R CA -0.827 55.153 56.100 -0.201 0.000 0.869 303 R CB 0.631 30.752 30.300 -0.297 0.000 1.264 303 R HN 0.615 nan 8.270 nan 0.000 0.481 304 A N 1.318 123.966 122.820 -0.287 0.000 2.309 304 A HA 0.869 5.198 4.320 0.015 0.000 0.317 304 A C -1.334 176.000 177.584 -0.417 0.000 1.134 304 A CA -0.696 51.202 52.037 -0.231 0.000 0.866 304 A CB 0.859 19.807 19.000 -0.086 0.000 1.329 304 A HN 0.434 nan 8.150 nan 0.000 0.477 305 F N -0.303 119.660 119.950 0.022 0.000 2.495 305 F HA 0.571 5.107 4.527 0.015 0.000 0.327 305 F C -0.003 175.866 175.800 0.115 0.000 1.103 305 F CA -0.490 57.546 58.000 0.061 0.000 0.949 305 F CB 2.294 41.310 39.000 0.026 0.000 1.142 305 F HN 0.234 nan 8.300 nan 0.000 0.457 306 V N 2.421 122.533 119.914 0.330 0.000 2.540 306 V HA 0.286 4.415 4.120 0.015 0.000 0.302 306 V C -0.376 175.843 176.094 0.209 0.000 1.035 306 V CA -0.999 61.425 62.300 0.207 0.000 0.873 306 V CB 1.796 33.672 31.823 0.088 0.000 0.992 306 V HN 0.740 nan 8.190 nan 0.000 0.428 307 E N 2.952 123.206 120.200 0.091 0.000 2.313 307 E HA 0.306 4.665 4.350 0.015 0.000 0.276 307 E C 0.261 176.738 176.600 -0.204 0.000 1.031 307 E CA -0.421 55.830 56.400 -0.248 0.000 0.857 307 E CB 1.749 31.228 29.700 -0.368 0.000 1.040 307 E HN 0.461 nan 8.360 nan 0.000 0.408 308 V N 3.898 123.661 119.914 -0.251 0.000 2.273 308 V HA 0.126 4.254 4.120 0.015 0.000 0.242 308 V C 0.451 176.478 176.094 -0.112 0.000 1.035 308 V CA 0.937 63.155 62.300 -0.136 0.000 1.013 308 V CB -1.150 30.614 31.823 -0.098 0.000 0.652 308 V HN 0.997 nan 8.190 nan 0.000 0.452 309 A N 0.208 122.955 122.820 -0.121 0.000 2.430 309 A HA 0.004 4.333 4.320 0.015 0.000 0.684 309 A C -2.615 174.839 177.584 -0.217 0.000 0.145 309 A CA -0.355 51.602 52.037 -0.133 0.000 0.049 309 A CB -1.850 17.091 19.000 -0.098 0.000 3.963 309 A HN 0.381 nan 8.150 nan 0.000 0.546 310 P HA 0.323 nan 4.420 nan 0.000 0.269 310 P C 0.269 177.523 177.300 -0.078 0.000 1.252 310 P CA 1.008 63.977 63.100 -0.218 0.000 0.780 310 P CB -0.622 31.034 31.700 -0.074 0.000 0.829 311 W N 1.433 122.545 121.300 -0.314 0.000 2.482 311 W HA -0.168 4.501 4.660 0.015 0.000 0.297 311 W C -0.268 176.074 176.519 -0.296 0.000 1.163 311 W CA 0.091 57.313 57.345 -0.205 0.000 0.540 311 W CB -2.246 27.224 29.460 0.017 0.000 2.214 311 W HN 0.413 nan 8.180 nan 0.000 1.204 312 Q N 0.373 119.886 119.800 -0.478 0.000 2.309 312 Q HA 0.616 4.965 4.340 0.015 0.000 0.270 312 Q C -0.591 175.109 176.000 -0.499 0.000 1.023 312 Q CA -0.695 54.947 55.803 -0.267 0.000 0.758 312 Q CB 1.403 30.082 28.738 -0.099 0.000 1.247 312 Q HN 0.034 nan 8.270 nan 0.000 0.455 313 F N 0.488 120.474 119.950 0.060 0.000 2.492 313 F HA 0.482 5.018 4.527 0.014 0.000 0.327 313 F C 0.422 176.294 175.800 0.120 0.000 1.079 313 F CA -0.918 57.129 58.000 0.079 0.000 0.967 313 F CB 1.802 40.833 39.000 0.051 0.000 1.169 313 F HN 0.333 nan 8.300 nan 0.000 0.472 314 E N 2.427 122.827 120.200 0.333 0.000 2.222 314 E HA 0.379 4.737 4.350 0.015 0.000 0.267 314 E C -2.593 174.206 176.600 0.333 0.000 0.884 314 E CA -2.322 54.235 56.400 0.262 0.000 0.764 314 E CB 1.954 31.724 29.700 0.117 0.000 1.169 314 E HN 0.190 nan 8.360 nan 0.000 0.413 315 P HA 0.069 nan 4.420 nan 0.000 0.269 315 P C -0.926 176.261 177.300 -0.187 0.000 1.217 315 P CA -0.033 62.995 63.100 -0.120 0.000 0.783 315 P CB 0.571 32.256 31.700 -0.024 0.000 0.898 316 R N 0.820 121.119 120.500 -0.335 0.000 2.569 316 R HA 0.271 4.620 4.340 0.015 0.000 0.293 316 R C -1.273 174.898 176.300 -0.216 0.000 1.186 316 R CA -0.822 55.156 56.100 -0.203 0.000 0.956 316 R CB 1.420 31.645 30.300 -0.126 0.000 1.196 316 R HN 0.199 nan 8.270 nan 0.000 0.444 317 V N 6.046 125.841 119.914 -0.199 0.000 2.441 317 V HA 0.008 4.137 4.120 0.015 0.000 0.279 317 V C 0.872 176.889 176.094 -0.128 0.000 0.990 317 V CA 0.632 62.816 62.300 -0.192 0.000 1.116 317 V CB -0.706 30.969 31.823 -0.247 0.000 0.977 317 V HN 0.548 nan 8.190 nan 0.000 0.470 318 I N 3.173 123.683 120.570 -0.100 0.000 2.957 318 I HA 0.999 5.178 4.170 0.015 0.000 0.310 318 I C -0.637 175.457 176.117 -0.038 0.000 1.063 318 I CA -1.315 59.946 61.300 -0.065 0.000 1.033 318 I CB 2.607 40.570 38.000 -0.061 0.000 1.230 318 I HN 0.633 nan 8.210 nan 0.000 0.447 319 K N 4.222 124.602 120.400 -0.033 0.000 2.569 319 K HA 0.809 5.137 4.320 0.015 0.000 0.259 319 K C -1.618 174.961 176.600 -0.035 0.000 0.932 319 K CA -0.769 55.501 56.287 -0.028 0.000 0.833 319 K CB 1.990 34.475 32.500 -0.025 0.000 1.340 319 K HN 0.780 nan 8.250 nan 0.000 0.429 320 L N 0.994 122.195 121.223 -0.037 0.000 5.146 320 L HA 0.438 4.787 4.340 0.015 0.000 0.237 320 L C -0.487 176.357 176.870 -0.044 0.000 1.085 320 L CA 1.671 56.492 54.840 -0.030 0.000 0.889 320 L CB 0.997 43.040 42.059 -0.027 0.000 1.562 320 L HN 1.387 nan 8.230 nan 0.000 0.333 321 G N 2.730 111.518 108.800 -0.019 0.000 2.801 321 G HA2 0.384 4.353 3.960 0.015 0.000 0.686 321 G HA3 0.384 4.353 3.960 0.015 0.000 0.686 321 G C 0.130 175.022 174.900 -0.015 0.000 1.507 321 G CA 0.059 45.150 45.100 -0.014 0.000 0.980 321 G HN 2.007 nan 8.290 nan 0.000 0.589 322 A N 1.267 124.147 122.820 0.099 0.000 2.366 322 A HA 0.691 5.020 4.320 0.015 0.000 0.249 322 A C 0.755 178.389 177.584 0.084 0.000 1.084 322 A CA 1.248 53.354 52.037 0.115 0.000 0.794 322 A CB 0.689 19.829 19.000 0.234 0.000 1.034 322 A HN 1.938 nan 8.150 nan 0.000 0.491 323 Q N -0.169 119.673 119.800 0.069 0.000 3.184 323 Q HA 0.726 5.075 4.340 0.015 0.000 0.236 323 Q C -0.423 175.612 176.000 0.059 0.000 1.038 323 Q CA -0.127 55.707 55.803 0.053 0.000 0.857 323 Q CB 0.190 28.950 28.738 0.037 0.000 1.957 323 Q HN 2.059 nan 8.270 nan 0.000 0.453 324 I N -3.678 116.919 120.570 0.045 0.000 8.043 324 I HA -0.051 4.127 4.170 0.015 0.000 0.126 324 I C 0.032 176.169 176.117 0.034 0.000 1.850 324 I CA 0.801 62.126 61.300 0.042 0.000 2.037 324 I CB -1.552 36.478 38.000 0.051 0.000 3.759 324 I HN 0.845 nan 8.210 nan 0.000 0.169 325 G N 3.216 112.032 108.800 0.026 0.000 2.664 325 G HA2 0.374 4.343 3.960 0.015 0.000 0.216 325 G HA3 0.374 4.343 3.960 0.015 0.000 0.216 325 G C 0.783 175.696 174.900 0.023 0.000 1.243 325 G CA 0.959 46.074 45.100 0.025 0.000 0.859 325 G HN 1.313 nan 8.290 nan 0.000 0.574 326 D N 0.509 120.921 120.400 0.019 0.000 2.349 326 D HA 0.229 4.877 4.640 0.015 0.000 0.214 326 D C 1.280 177.590 176.300 0.018 0.000 1.063 326 D CA -0.120 53.891 54.000 0.018 0.000 0.847 326 D CB -0.247 40.563 40.800 0.016 0.000 0.933 326 D HN 0.560 nan 8.370 nan 0.000 0.513 327 R N -0.782 119.729 120.500 0.018 0.000 2.410 327 R HA 0.683 5.032 4.340 0.015 0.000 0.288 327 R C -0.623 175.691 176.300 0.023 0.000 1.051 327 R CA -0.659 55.451 56.100 0.018 0.000 1.021 327 R CB 1.272 31.581 30.300 0.014 0.000 1.032 327 R HN 0.104 nan 8.270 nan 0.000 0.481 328 M N 2.396 122.008 119.600 0.021 0.000 2.204 328 M HA 0.177 4.666 4.480 0.015 0.000 0.293 328 M C -0.916 175.400 176.300 0.025 0.000 0.994 328 M CA -1.219 54.095 55.300 0.024 0.000 0.925 328 M CB 1.847 34.457 32.600 0.017 0.000 1.577 328 M HN 0.834 nan 8.290 nan 0.000 0.439 329 E N 3.861 124.084 120.200 0.039 0.000 2.265 329 E HA 0.295 4.654 4.350 0.015 0.000 0.272 329 E C -1.171 175.447 176.600 0.031 0.000 1.067 329 E CA -0.181 56.248 56.400 0.048 0.000 0.900 329 E CB 0.702 30.461 29.700 0.097 0.000 1.017 329 E HN 0.488 nan 8.360 nan 0.000 0.431 330 V N 7.302 127.228 119.914 0.020 0.000 2.353 330 V HA 0.045 4.174 4.120 0.015 0.000 0.264 330 V C 1.026 177.126 176.094 0.009 0.000 1.049 330 V CA -0.223 62.080 62.300 0.005 0.000 0.896 330 V CB 0.633 32.453 31.823 -0.004 0.000 1.025 330 V HN 0.700 nan 8.190 nan 0.000 0.475 331 K N 2.610 123.009 120.400 -0.000 0.000 2.505 331 K HA 0.228 4.557 4.320 0.015 0.000 0.192 331 K C 0.149 176.740 176.600 -0.015 0.000 1.025 331 K CA 0.484 56.770 56.287 -0.000 0.000 1.086 331 K CB 0.150 32.639 32.500 -0.019 0.000 0.840 331 K HN 0.718 nan 8.250 nan 0.000 0.514 332 S N -1.658 114.030 115.700 -0.020 0.000 2.902 332 S HA 0.380 4.859 4.470 0.015 0.000 0.291 332 S C -0.575 174.002 174.600 -0.038 0.000 0.641 332 S CA -0.751 57.432 58.200 -0.028 0.000 0.669 332 S CB 0.134 63.315 63.200 -0.032 0.000 0.881 332 S HN 0.668 nan 8.310 nan 0.000 0.599 333 G N 1.353 110.128 108.800 -0.043 0.000 2.169 333 G HA2 0.580 4.549 3.960 0.015 0.000 0.286 333 G HA3 0.580 4.549 3.960 0.015 0.000 0.286 333 G C -0.923 173.952 174.900 -0.041 0.000 1.742 333 G CA -0.417 44.662 45.100 -0.034 0.000 0.904 333 G HN 1.947 nan 8.290 nan 0.000 0.735 334 L N 0.370 121.571 121.223 -0.036 0.000 3.040 334 L HA -0.009 4.340 4.340 0.015 0.000 0.594 334 L C 0.714 177.574 176.870 -0.017 0.000 1.002 334 L CA 1.476 56.301 54.840 -0.025 0.000 1.305 334 L CB -1.098 40.946 42.059 -0.025 0.000 1.539 334 L HN 1.863 nan 8.230 nan 0.000 0.746 335 S N 1.872 117.564 115.700 -0.014 0.000 2.667 335 S HA 0.966 5.445 4.470 0.015 0.000 0.292 335 S C 0.137 174.731 174.600 -0.009 0.000 1.126 335 S CA -0.665 57.528 58.200 -0.011 0.000 0.881 335 S CB 1.812 65.004 63.200 -0.013 0.000 1.132 335 S HN 1.561 nan 8.310 nan 0.000 0.492 336 A N 0.114 122.930 122.820 -0.007 0.000 2.584 336 A HA 0.488 4.817 4.320 0.015 0.000 0.239 336 A C 1.550 179.128 177.584 -0.009 0.000 1.043 336 A CA 0.641 52.673 52.037 -0.007 0.000 0.756 336 A CB -1.481 17.515 19.000 -0.007 0.000 0.963 336 A HN 2.549 nan 8.150 nan 0.000 0.511 337 G N 2.045 110.839 108.800 -0.009 0.000 2.358 337 G HA2 -0.220 3.749 3.960 0.015 0.000 0.224 337 G HA3 -0.220 3.749 3.960 0.015 0.000 0.224 337 G C 0.056 174.948 174.900 -0.013 0.000 1.073 337 G CA 0.248 45.340 45.100 -0.012 0.000 0.635 337 G HN 0.901 nan 8.290 nan 0.000 0.509 338 D N 1.717 122.110 120.400 -0.010 0.000 2.648 338 D HA 0.181 4.830 4.640 0.015 0.000 0.229 338 D C 1.080 177.378 176.300 -0.003 0.000 1.119 338 D CA 0.471 54.467 54.000 -0.008 0.000 0.850 338 D CB 0.245 41.044 40.800 -0.002 0.000 1.169 338 D HN 0.502 nan 8.370 nan 0.000 0.489 339 R N 1.792 122.288 120.500 -0.006 0.000 2.325 339 R HA 0.225 4.574 4.340 0.015 0.000 0.323 339 R C -0.398 175.930 176.300 0.047 0.000 1.177 339 R CA -0.445 55.656 56.100 -0.000 0.000 1.018 339 R CB 0.244 30.523 30.300 -0.036 0.000 1.070 339 R HN 0.144 nan 8.270 nan 0.000 0.495 340 V N 3.874 123.817 119.914 0.048 0.000 2.686 340 V HA 0.162 4.291 4.120 0.015 0.000 0.295 340 V C 0.756 176.903 176.094 0.088 0.000 1.057 340 V CA -0.686 61.659 62.300 0.075 0.000 1.012 340 V CB 1.779 33.628 31.823 0.044 0.000 1.006 340 V HN 0.366 nan 8.190 nan 0.000 0.477 341 V N 3.928 123.916 119.914 0.123 0.000 2.904 341 V HA 0.374 4.503 4.120 0.015 0.000 0.305 341 V C 0.167 176.293 176.094 0.054 0.000 1.067 341 V CA -0.384 61.968 62.300 0.086 0.000 1.044 341 V CB 1.505 33.361 31.823 0.056 0.000 1.050 341 V HN 0.652 nan 8.190 nan 0.000 0.475 342 V N 0.567 120.498 119.914 0.029 0.000 2.575 342 V HA 0.608 4.737 4.120 0.015 0.000 0.281 342 V C 0.277 176.381 176.094 0.017 0.000 1.087 342 V CA 0.383 62.698 62.300 0.025 0.000 1.193 342 V CB -0.219 31.617 31.823 0.022 0.000 1.426 342 V HN 1.046 nan 8.190 nan 0.000 0.623 343 K N 1.678 122.085 120.400 0.011 0.000 2.804 343 K HA 0.648 4.977 4.320 0.015 0.000 0.248 343 K C 1.161 177.733 176.600 -0.047 0.000 1.516 343 K CA 0.896 57.191 56.287 0.013 0.000 0.881 343 K CB 0.310 32.842 32.500 0.054 0.000 1.964 343 K HN 0.453 nan 8.250 nan 0.000 0.358 344 E N -1.682 118.487 120.200 -0.052 0.000 3.678 344 E HA 0.170 4.529 4.350 0.015 0.000 0.251 344 E C 1.146 177.746 176.600 0.001 0.000 1.255 344 E CA 0.613 57.013 56.400 0.001 0.000 1.648 344 E CB -0.206 29.494 29.700 -0.001 0.000 2.201 344 E HN 0.495 nan 8.360 nan 0.000 0.751 345 G N 2.052 110.832 108.800 -0.033 0.000 4.198 345 G HA2 0.379 4.348 3.960 0.015 0.000 0.282 345 G HA3 0.379 4.348 3.960 0.015 0.000 0.282 345 G C -0.085 174.748 174.900 -0.112 0.000 1.262 345 G CA -0.076 45.000 45.100 -0.039 0.000 1.473 345 G HN 0.118 nan 8.290 nan 0.000 0.624 346 V N 1.824 121.601 119.914 -0.227 0.000 3.292 346 V HA 0.321 4.450 4.120 0.015 0.000 0.372 346 V C 0.530 176.377 176.094 -0.411 0.000 1.249 346 V CA 0.124 62.192 62.300 -0.386 0.000 1.378 346 V CB 0.093 31.529 31.823 -0.645 0.000 1.245 346 V HN 0.380 nan 8.190 nan 0.000 0.467 347 L N 0.249 121.381 121.223 -0.151 0.000 3.425 347 L HA 0.521 4.870 4.340 0.015 0.000 0.330 347 L C 0.005 176.883 176.870 0.013 0.000 1.317 347 L CA 0.935 55.769 54.840 -0.010 0.000 0.940 347 L CB 0.802 42.970 42.059 0.182 0.000 1.378 347 L HN 0.251 nan 8.230 nan 0.000 0.611 348 L N -1.105 120.107 121.223 -0.018 0.000 2.304 348 L HA 0.331 4.680 4.340 0.015 0.000 0.247 348 L C -0.329 176.535 176.870 -0.010 0.000 1.110 348 L CA -0.103 54.736 54.840 -0.002 0.000 1.249 348 L CB 0.466 42.529 42.059 0.007 0.000 2.495 348 L HN 0.281 nan 8.230 nan 0.000 0.543 349 N N 2.290 120.975 118.700 -0.025 0.000 2.411 349 N HA -0.129 4.620 4.740 0.015 0.000 0.286 349 N C -1.507 173.996 175.510 -0.012 0.000 1.382 349 N CA 0.776 53.813 53.050 -0.021 0.000 0.630 349 N CB -0.366 38.113 38.487 -0.013 0.000 0.904 349 N HN 0.305 nan 8.380 nan 0.000 0.516 350 D N 0.000 120.392 120.400 -0.014 0.000 6.856 350 D HA 0.000 4.649 4.640 0.015 0.000 0.175 350 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 350 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683