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 3gwe_1_A DATA FIRST_RESID 4 DATA SEQUENCE AAHPPRAAIA DIAGHLPEQV LTNDVLAQLY PDWPAEKILA KTGIRERRIA DATA SEQUENCE APRETAADLA YEAARKLFAQ GAVGADQVDF VILCTQAPDY VLPTSACMLQ DATA SEQUENCE HRLGIPTHAG ALDVNLGCSG YVYGLSLAKG LVETGAARCV LLLTADTYSK DATA SEQUENCE YLHPLDKSVR TLFGDGASAT AVIAEHGELE RIGPFVFGTD GRGAPNLIVK DATA SEQUENCE AGLFREPKSA DSAREHEDAS GNVRTDEHLY MNGAEVMAFS LAEVPRAADR DATA SEQUENCE LLALAGEPRE NIDCFVLHQA NRFMLDALRK KMKIPEHKFP VLMEHCGNTV DATA SEQUENCE SSTLPLALET MRANGTLARG MRLMLLGFGV GYSWAGCLVN F 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.499 177.584 -0.142 0.000 1.274 4 A CA 0.000 51.965 52.037 -0.121 0.000 0.836 4 A CB 0.000 18.943 19.000 -0.094 0.000 0.831 5 A N -0.256 122.428 122.820 -0.225 0.000 2.589 5 A HA 0.703 5.024 4.320 0.001 0.000 0.296 5 A C -1.481 175.951 177.584 -0.254 0.000 1.062 5 A CA -0.426 51.511 52.037 -0.167 0.000 0.686 5 A CB 0.559 19.524 19.000 -0.059 0.000 1.282 5 A HN 0.676 nan 8.150 nan 0.000 0.404 6 H N 1.677 120.796 119.070 0.082 0.000 2.492 6 H HA 0.623 5.179 4.556 0.001 0.000 0.345 6 H C -2.281 173.156 175.328 0.182 0.000 1.136 6 H CA -1.350 54.762 56.048 0.107 0.000 1.202 6 H CB 1.251 31.075 29.762 0.103 0.000 1.524 6 H HN 0.526 nan 8.280 nan 0.000 0.506 7 P HA 0.070 nan 4.420 nan 0.000 0.272 7 P C -2.629 174.664 177.300 -0.011 0.000 1.240 7 P CA -1.568 61.604 63.100 0.120 0.000 0.791 7 P CB -0.019 31.715 31.700 0.057 0.000 0.978 8 P HA 0.122 nan 4.420 nan 0.000 0.271 8 P C -0.374 176.782 177.300 -0.240 0.000 1.220 8 P CA 0.300 63.138 63.100 -0.436 0.000 0.768 8 P CB 0.460 32.031 31.700 -0.216 0.000 0.848 9 R N 2.242 122.584 120.500 -0.263 0.000 2.437 9 R HA 0.548 4.889 4.340 0.001 0.000 0.310 9 R C -0.082 176.152 176.300 -0.111 0.000 0.955 9 R CA -0.990 55.030 56.100 -0.132 0.000 0.851 9 R CB 1.781 32.019 30.300 -0.103 0.000 1.161 9 R HN 0.486 nan 8.270 nan 0.000 0.446 10 A N 2.117 124.898 122.820 -0.064 0.000 2.492 10 A HA 0.537 4.858 4.320 0.001 0.000 0.254 10 A C -0.134 177.428 177.584 -0.037 0.000 1.091 10 A CA 0.103 52.114 52.037 -0.042 0.000 0.768 10 A CB 0.185 19.175 19.000 -0.016 0.000 1.028 10 A HN 0.785 nan 8.150 nan 0.000 0.498 11 A N 2.601 125.394 122.820 -0.044 0.000 2.498 11 A HA 0.688 5.008 4.320 0.001 0.000 0.298 11 A C -0.497 177.057 177.584 -0.050 0.000 1.075 11 A CA -0.625 51.375 52.037 -0.062 0.000 0.714 11 A CB 0.847 19.788 19.000 -0.098 0.000 1.299 11 A HN 0.749 nan 8.150 nan 0.000 0.407 12 I N 2.363 122.893 120.570 -0.066 0.000 2.347 12 I HA 0.226 4.396 4.170 0.001 0.000 0.294 12 I C 1.426 177.481 176.117 -0.104 0.000 1.090 12 I CA -0.038 61.253 61.300 -0.015 0.000 1.314 12 I CB 1.283 39.363 38.000 0.132 0.000 1.423 12 I HN 0.826 nan 8.210 nan 0.000 0.503 13 A N 4.621 127.420 122.820 -0.034 0.000 1.897 13 A HA -0.042 4.279 4.320 0.001 0.000 0.215 13 A C 0.682 178.264 177.584 -0.003 0.000 1.181 13 A CA 1.374 53.388 52.037 -0.038 0.000 0.620 13 A CB -0.011 18.994 19.000 0.008 0.000 0.821 13 A HN 0.696 nan 8.150 nan 0.000 0.443 14 D N -3.058 117.378 120.400 0.059 0.000 2.694 14 D HA 0.547 5.187 4.640 0.001 0.000 0.260 14 D C -1.670 174.701 176.300 0.118 0.000 1.250 14 D CA -0.369 53.689 54.000 0.098 0.000 0.763 14 D CB 0.957 41.799 40.800 0.071 0.000 1.311 14 D HN 0.074 nan 8.370 nan 0.000 0.420 15 I N 0.757 121.397 120.570 0.116 0.000 2.686 15 I HA 0.761 4.931 4.170 0.001 0.000 0.295 15 I C -0.788 175.351 176.117 0.037 0.000 1.114 15 I CA -0.910 60.443 61.300 0.089 0.000 1.038 15 I CB 2.080 40.143 38.000 0.105 0.000 1.238 15 I HN 0.469 nan 8.210 nan 0.000 0.420 16 A N 3.624 126.447 122.820 0.006 0.000 2.422 16 A HA 0.868 5.188 4.320 0.001 0.000 0.302 16 A C -0.463 177.112 177.584 -0.014 0.000 1.041 16 A CA -0.516 51.511 52.037 -0.015 0.000 0.708 16 A CB 1.665 20.636 19.000 -0.049 0.000 1.257 16 A HN 0.819 nan 8.150 nan 0.000 0.414 17 G N -0.158 108.639 108.800 -0.004 0.000 2.441 17 G HA2 0.578 4.538 3.960 0.001 0.000 0.334 17 G HA3 0.578 4.538 3.960 0.001 0.000 0.334 17 G C -1.076 173.862 174.900 0.062 0.000 1.161 17 G CA -0.417 44.688 45.100 0.009 0.000 0.935 17 G HN 1.085 nan 8.290 nan 0.000 0.488 18 H N 0.030 119.078 119.070 -0.037 0.000 2.877 18 H HA 0.562 5.118 4.556 0.001 0.000 0.347 18 H C -1.016 174.303 175.328 -0.015 0.000 1.042 18 H CA -0.638 55.394 56.048 -0.027 0.000 1.276 18 H CB 1.175 30.919 29.762 -0.029 0.000 1.681 18 H HN 0.355 nan 8.280 nan 0.000 0.521 19 L N 6.927 127.837 121.223 -0.523 0.000 2.334 19 L HA 0.539 4.879 4.340 0.001 0.000 0.276 19 L C -2.039 174.488 176.870 -0.572 0.000 1.014 19 L CA -2.131 52.480 54.840 -0.383 0.000 0.815 19 L CB 1.890 43.832 42.059 -0.196 0.000 1.268 19 L HN 0.577 nan 8.230 nan 0.000 0.428 20 P HA 0.028 nan 4.420 nan 0.000 0.273 20 P C 0.081 177.324 177.300 -0.094 0.000 1.250 20 P CA -0.259 62.770 63.100 -0.118 0.000 0.793 20 P CB 1.138 32.830 31.700 -0.013 0.000 1.011 21 E N -0.014 120.166 120.200 -0.033 0.000 2.028 21 E HA -0.154 4.196 4.350 0.001 0.000 0.190 21 E C 0.852 177.440 176.600 -0.020 0.000 0.984 21 E CA 0.396 56.782 56.400 -0.023 0.000 0.800 21 E CB -0.017 29.686 29.700 0.005 0.000 0.758 21 E HN 0.454 nan 8.360 nan 0.000 0.448 22 Q N 1.173 120.966 119.800 -0.011 0.000 2.300 22 Q HA 0.072 4.412 4.340 0.001 0.000 0.280 22 Q C -1.210 174.785 176.000 -0.009 0.000 1.033 22 Q CA -0.200 55.598 55.803 -0.008 0.000 0.903 22 Q CB 0.956 29.691 28.738 -0.005 0.000 1.195 22 Q HN 0.007 nan 8.270 nan 0.000 0.386 23 V N 5.651 125.561 119.914 -0.006 0.000 2.398 23 V HA 0.288 4.408 4.120 0.001 0.000 0.286 23 V C -0.584 175.511 176.094 0.002 0.000 1.026 23 V CA -0.852 61.448 62.300 -0.000 0.000 0.868 23 V CB 1.366 33.191 31.823 0.003 0.000 0.982 23 V HN 0.688 nan 8.190 nan 0.000 0.443 24 L N 6.271 127.498 121.223 0.006 0.000 2.283 24 L HA 0.578 4.918 4.340 0.001 0.000 0.281 24 L C 0.595 177.471 176.870 0.011 0.000 1.033 24 L CA 0.337 55.179 54.840 0.004 0.000 0.848 24 L CB 1.113 43.178 42.059 0.009 0.000 1.226 24 L HN 0.904 nan 8.230 nan 0.000 0.429 25 T N 0.181 114.740 114.554 0.009 0.000 2.902 25 T HA 0.291 4.641 4.350 0.001 0.000 0.280 25 T C 1.074 175.786 174.700 0.019 0.000 0.992 25 T CA -0.601 61.510 62.100 0.018 0.000 1.015 25 T CB 0.808 69.687 68.868 0.019 0.000 1.044 25 T HN 0.495 nan 8.240 nan 0.000 0.520 26 N N 0.888 119.605 118.700 0.029 0.000 2.223 26 N HA -0.089 4.652 4.740 0.001 0.000 0.185 26 N C 1.355 176.891 175.510 0.043 0.000 1.016 26 N CA 1.006 54.081 53.050 0.043 0.000 0.863 26 N CB -0.405 38.109 38.487 0.047 0.000 0.983 26 N HN 0.625 nan 8.380 nan 0.000 0.429 27 D N -0.030 120.387 120.400 0.029 0.000 2.117 27 D HA -0.062 4.579 4.640 0.001 0.000 0.198 27 D C 1.990 178.295 176.300 0.009 0.000 0.982 27 D CA 0.619 54.632 54.000 0.023 0.000 0.828 27 D CB -0.206 40.604 40.800 0.017 0.000 0.967 27 D HN 0.025 nan 8.370 nan 0.000 0.464 28 V N 1.375 121.287 119.914 -0.005 0.000 2.343 28 V HA -0.199 3.921 4.120 0.001 0.000 0.247 28 V C 2.676 178.731 176.094 -0.065 0.000 1.051 28 V CA 1.038 63.319 62.300 -0.032 0.000 1.036 28 V CB -0.431 31.372 31.823 -0.034 0.000 0.654 28 V HN 0.171 nan 8.190 nan 0.000 0.451 29 L N 0.129 121.324 121.223 -0.047 0.000 2.079 29 L HA -0.176 4.165 4.340 0.001 0.000 0.210 29 L C 2.643 179.502 176.870 -0.017 0.000 1.081 29 L CA 1.573 56.368 54.840 -0.075 0.000 0.752 29 L CB -0.726 41.358 42.059 0.042 0.000 0.896 29 L HN 0.370 nan 8.230 nan 0.000 0.433 30 A N -0.751 122.102 122.820 0.055 0.000 2.015 30 A HA -0.199 4.121 4.320 0.001 0.000 0.219 30 A C 2.207 179.826 177.584 0.058 0.000 1.163 30 A CA 1.208 53.307 52.037 0.104 0.000 0.646 30 A CB -0.284 18.771 19.000 0.091 0.000 0.806 30 A HN 0.486 nan 8.150 nan 0.000 0.448 31 Q N -1.239 118.559 119.800 -0.002 0.000 2.123 31 Q HA -0.058 4.283 4.340 0.001 0.000 0.199 31 Q C 2.000 177.967 176.000 -0.055 0.000 0.966 31 Q CA 1.196 56.988 55.803 -0.018 0.000 0.845 31 Q CB -0.217 28.501 28.738 -0.032 0.000 0.907 31 Q HN 0.570 nan 8.270 nan 0.000 0.439 32 L N -0.550 120.573 121.223 -0.168 0.000 2.131 32 L HA -0.054 4.286 4.340 0.001 0.000 0.206 32 L C -0.079 176.633 176.870 -0.263 0.000 1.087 32 L CA 1.505 56.149 54.840 -0.327 0.000 0.767 32 L CB 0.050 41.737 42.059 -0.620 0.000 0.917 32 L HN 0.068 nan 8.230 nan 0.000 0.441 33 Y N -0.017 120.331 120.300 0.079 0.000 2.919 33 Y HA 0.428 4.978 4.550 0.001 0.000 0.341 33 Y C -1.709 174.304 175.900 0.188 0.000 1.045 33 Y CA -3.354 54.829 58.100 0.139 0.000 1.218 33 Y CB 0.060 38.599 38.460 0.132 0.000 1.137 33 Y HN 0.057 nan 8.280 nan 0.000 0.577 34 P HA -0.164 nan 4.420 nan 0.000 0.218 34 P C 0.652 178.035 177.300 0.139 0.000 1.146 34 P CA 1.683 64.875 63.100 0.155 0.000 0.813 34 P CB 0.444 32.208 31.700 0.106 0.000 0.778 35 D N -2.978 117.532 120.400 0.185 0.000 2.328 35 D HA -0.022 4.618 4.640 0.001 0.000 0.226 35 D C -0.165 175.986 176.300 -0.250 0.000 1.066 35 D CA 0.531 54.523 54.000 -0.012 0.000 0.861 35 D CB -0.088 40.694 40.800 -0.030 0.000 0.912 35 D HN 0.331 nan 8.370 nan 0.000 0.521 36 W N 1.664 123.006 121.300 0.070 0.000 2.319 36 W HA 0.292 4.952 4.660 0.001 0.000 0.288 36 W C -2.454 174.101 176.519 0.060 0.000 0.959 36 W CA -1.840 55.542 57.345 0.062 0.000 1.784 36 W CB 0.847 30.364 29.460 0.095 0.000 1.848 36 W HN -0.227 nan 8.180 nan 0.000 0.408 37 P HA -0.003 nan 4.420 nan 0.000 0.268 37 P C 0.984 178.352 177.300 0.113 0.000 1.208 37 P CA 0.516 63.669 63.100 0.088 0.000 0.777 37 P CB 0.995 32.706 31.700 0.019 0.000 0.875 38 A N 2.414 125.286 122.820 0.087 0.000 1.927 38 A HA -0.290 4.031 4.320 0.001 0.000 0.220 38 A C 2.284 179.908 177.584 0.068 0.000 1.185 38 A CA 2.620 54.703 52.037 0.078 0.000 0.639 38 A CB -1.907 17.124 19.000 0.052 0.000 0.820 38 A HN 0.587 nan 8.150 nan 0.000 0.451 39 E N -0.153 120.074 120.200 0.046 0.000 2.150 39 E HA -0.201 4.150 4.350 0.001 0.000 0.193 39 E C 2.026 178.649 176.600 0.037 0.000 0.985 39 E CA 1.783 58.202 56.400 0.032 0.000 0.814 39 E CB -0.593 29.115 29.700 0.014 0.000 0.752 39 E HN 0.786 nan 8.360 nan 0.000 0.466 40 K N -0.457 119.969 120.400 0.044 0.000 2.103 40 K HA 0.032 4.353 4.320 0.001 0.000 0.204 40 K C 2.269 178.961 176.600 0.152 0.000 1.052 40 K CA 1.049 57.364 56.287 0.046 0.000 0.945 40 K CB -0.260 32.213 32.500 -0.045 0.000 0.722 40 K HN 0.421 nan 8.250 nan 0.000 0.443 41 I N 1.074 121.768 120.570 0.207 0.000 2.179 41 I HA -0.285 3.885 4.170 0.001 0.000 0.242 41 I C 2.313 178.489 176.117 0.097 0.000 1.088 41 I CA 0.641 62.060 61.300 0.198 0.000 1.357 41 I CB -0.240 37.861 38.000 0.169 0.000 1.051 41 I HN 0.204 nan 8.210 nan 0.000 0.409 42 L N 1.267 122.531 121.223 0.068 0.000 2.017 42 L HA -0.157 4.183 4.340 0.001 0.000 0.208 42 L C 2.623 179.515 176.870 0.038 0.000 1.073 42 L CA 2.189 57.051 54.840 0.035 0.000 0.745 42 L CB -0.828 41.245 42.059 0.024 0.000 0.894 42 L HN 0.195 nan 8.230 nan 0.000 0.432 43 A N -0.490 122.356 122.820 0.044 0.000 1.908 43 A HA -0.244 4.076 4.320 0.001 0.000 0.218 43 A C 2.515 180.133 177.584 0.056 0.000 1.181 43 A CA 2.806 54.870 52.037 0.044 0.000 0.627 43 A CB -0.989 18.029 19.000 0.030 0.000 0.818 43 A HN 0.467 nan 8.150 nan 0.000 0.445 44 K N -1.014 119.416 120.400 0.049 0.000 2.186 44 K HA 0.021 4.342 4.320 0.001 0.000 0.202 44 K C 2.013 178.617 176.600 0.006 0.000 1.052 44 K CA 2.022 58.308 56.287 -0.002 0.000 0.965 44 K CB -1.101 31.419 32.500 0.032 0.000 0.746 44 K HN 0.855 nan 8.250 nan 0.000 0.457 45 T N -5.604 108.964 114.554 0.024 0.000 2.978 45 T HA 0.344 4.695 4.350 0.001 0.000 0.248 45 T C 1.875 176.581 174.700 0.010 0.000 1.018 45 T CA 1.287 63.390 62.100 0.006 0.000 1.026 45 T CB 0.341 69.189 68.868 -0.033 0.000 1.032 45 T HN 1.323 nan 8.240 nan 0.000 0.485 46 G N 1.747 110.554 108.800 0.011 0.000 2.155 46 G HA2 -0.212 3.748 3.960 0.001 0.000 0.257 46 G HA3 -0.212 3.748 3.960 0.001 0.000 0.257 46 G C -0.014 174.853 174.900 -0.055 0.000 0.983 46 G CA 0.448 45.540 45.100 -0.012 0.000 0.676 46 G HN 0.699 nan 8.290 nan 0.000 0.528 47 I N -0.467 120.072 120.570 -0.053 0.000 2.354 47 I HA 0.449 4.620 4.170 0.001 0.000 0.292 47 I C 1.253 177.336 176.117 -0.056 0.000 0.989 47 I CA -0.853 60.402 61.300 -0.075 0.000 1.188 47 I CB 1.675 39.634 38.000 -0.069 0.000 1.342 47 I HN 0.085 nan 8.210 nan 0.000 0.457 48 R N 3.358 123.808 120.500 -0.084 0.000 2.146 48 R HA 0.215 4.555 4.340 0.001 0.000 0.206 48 R C -0.245 176.057 176.300 0.002 0.000 1.049 48 R CA 0.690 56.767 56.100 -0.037 0.000 1.029 48 R CB 0.621 30.889 30.300 -0.053 0.000 0.949 48 R HN 0.633 nan 8.270 nan 0.000 0.471 49 E N -0.462 119.741 120.200 0.004 0.000 2.367 49 E HA 0.373 4.724 4.350 0.001 0.000 0.273 49 E C -1.452 175.160 176.600 0.020 0.000 0.903 49 E CA -0.716 55.704 56.400 0.033 0.000 0.764 49 E CB 2.219 31.964 29.700 0.076 0.000 1.252 49 E HN 0.006 nan 8.360 nan 0.000 0.446 50 R N 0.805 121.318 120.500 0.022 0.000 2.807 50 R HA 0.618 4.959 4.340 0.001 0.000 0.276 50 R C -0.679 175.632 176.300 0.018 0.000 0.979 50 R CA -1.091 55.023 56.100 0.022 0.000 0.928 50 R CB 1.252 31.572 30.300 0.035 0.000 1.191 50 R HN 0.184 nan 8.270 nan 0.000 0.471 51 R N 1.574 122.080 120.500 0.010 0.000 2.540 51 R HA 0.514 4.855 4.340 0.001 0.000 0.287 51 R C -0.440 175.862 176.300 0.003 0.000 0.980 51 R CA -0.717 55.379 56.100 -0.005 0.000 0.966 51 R CB 1.035 31.315 30.300 -0.034 0.000 1.106 51 R HN 0.479 nan 8.270 nan 0.000 0.480 52 I N 1.488 122.057 120.570 -0.002 0.000 2.466 52 I HA 0.300 4.471 4.170 0.001 0.000 0.289 52 I C 0.410 176.526 176.117 -0.002 0.000 1.026 52 I CA -1.290 60.012 61.300 0.002 0.000 1.078 52 I CB 1.337 39.339 38.000 0.003 0.000 1.249 52 I HN 0.590 nan 8.210 nan 0.000 0.429 53 A N 4.702 127.521 122.820 -0.001 0.000 2.498 53 A HA 0.550 4.871 4.320 0.001 0.000 0.239 53 A C 0.782 178.366 177.584 0.000 0.000 1.068 53 A CA 0.043 52.083 52.037 0.006 0.000 0.766 53 A CB 0.165 19.166 19.000 0.001 0.000 1.003 53 A HN 0.943 nan 8.150 nan 0.000 0.497 54 A N 3.640 126.465 122.820 0.009 0.000 2.492 54 A HA 0.436 4.756 4.320 0.001 0.000 0.236 54 A C -1.009 176.571 177.584 -0.006 0.000 1.078 54 A CA -0.490 51.549 52.037 0.004 0.000 0.773 54 A CB -0.549 18.458 19.000 0.011 0.000 1.023 54 A HN 0.645 nan 8.150 nan 0.000 0.504 55 P HA -0.159 nan 4.420 nan 0.000 0.216 55 P C 0.897 178.187 177.300 -0.017 0.000 1.154 55 P CA 1.648 64.739 63.100 -0.014 0.000 0.865 55 P CB 0.076 31.769 31.700 -0.010 0.000 0.789 56 R N -1.243 119.249 120.500 -0.013 0.000 2.432 56 R HA 0.164 4.505 4.340 0.001 0.000 0.260 56 R C 0.596 176.885 176.300 -0.019 0.000 0.935 56 R CA -0.155 55.936 56.100 -0.016 0.000 1.080 56 R CB 0.182 30.475 30.300 -0.011 0.000 1.155 56 R HN 0.269 nan 8.270 nan 0.000 0.531 57 E N 2.359 122.552 120.200 -0.012 0.000 2.223 57 E HA 0.033 4.383 4.350 0.001 0.000 0.282 57 E C -0.227 176.365 176.600 -0.013 0.000 1.046 57 E CA -0.223 56.175 56.400 -0.004 0.000 0.857 57 E CB 0.802 30.513 29.700 0.018 0.000 1.055 57 E HN 0.063 nan 8.360 nan 0.000 0.409 58 T N 0.879 115.420 114.554 -0.022 0.000 2.897 58 T HA 0.480 4.831 4.350 0.001 0.000 0.278 58 T C 1.215 175.914 174.700 -0.002 0.000 0.981 58 T CA -0.174 61.908 62.100 -0.030 0.000 0.973 58 T CB 1.591 70.420 68.868 -0.065 0.000 1.092 58 T HN 0.407 nan 8.240 nan 0.000 0.543 59 A N 0.653 123.474 122.820 0.002 0.000 1.902 59 A HA 0.185 4.506 4.320 0.001 0.000 0.217 59 A C 2.643 180.250 177.584 0.038 0.000 1.181 59 A CA 1.903 53.957 52.037 0.029 0.000 0.623 59 A CB -1.616 17.407 19.000 0.038 0.000 0.818 59 A HN 1.262 nan 8.150 nan 0.000 0.443 60 A N 0.195 123.027 122.820 0.020 0.000 1.908 60 A HA -0.228 4.092 4.320 0.001 0.000 0.218 60 A C 1.762 179.379 177.584 0.055 0.000 1.181 60 A CA 1.944 54.001 52.037 0.033 0.000 0.627 60 A CB -0.646 18.356 19.000 0.004 0.000 0.818 60 A HN 0.494 nan 8.150 nan 0.000 0.445 61 D N 0.192 120.609 120.400 0.029 0.000 2.123 61 D HA -0.149 4.491 4.640 0.001 0.000 0.196 61 D C 1.962 178.303 176.300 0.070 0.000 0.992 61 D CA 1.271 55.296 54.000 0.041 0.000 0.833 61 D CB -0.396 40.410 40.800 0.010 0.000 0.954 61 D HN 0.494 nan 8.370 nan 0.000 0.455 62 L N 0.674 121.943 121.223 0.077 0.000 2.046 62 L HA -0.133 4.208 4.340 0.001 0.000 0.208 62 L C 2.623 179.527 176.870 0.058 0.000 1.077 62 L CA 1.068 55.983 54.840 0.125 0.000 0.747 62 L CB -0.507 41.657 42.059 0.176 0.000 0.896 62 L HN -0.028 nan 8.230 nan 0.000 0.432 63 A N -0.435 122.421 122.820 0.061 0.000 1.902 63 A HA -0.299 4.022 4.320 0.001 0.000 0.217 63 A C 2.216 179.798 177.584 -0.005 0.000 1.181 63 A CA 1.654 53.713 52.037 0.036 0.000 0.623 63 A CB -0.959 18.076 19.000 0.058 0.000 0.818 63 A HN 0.475 nan 8.150 nan 0.000 0.443 64 Y N 0.950 121.205 120.300 -0.074 0.000 2.114 64 Y HA -0.246 4.305 4.550 0.001 0.000 0.282 64 Y C 2.310 178.116 175.900 -0.156 0.000 1.165 64 Y CA 2.366 60.412 58.100 -0.091 0.000 1.148 64 Y CB -0.068 38.350 38.460 -0.070 0.000 0.972 64 Y HN 0.353 nan 8.280 nan 0.000 0.504 65 E N 0.104 120.144 120.200 -0.267 0.000 2.152 65 E HA -0.122 4.228 4.350 0.001 0.000 0.192 65 E C 2.428 178.802 176.600 -0.376 0.000 0.983 65 E CA 0.933 57.054 56.400 -0.464 0.000 0.818 65 E CB -0.652 28.516 29.700 -0.886 0.000 0.758 65 E HN 0.582 nan 8.360 nan 0.000 0.467 66 A N 1.729 124.407 122.820 -0.236 0.000 1.908 66 A HA -0.124 4.196 4.320 0.001 0.000 0.218 66 A C 2.436 179.861 177.584 -0.265 0.000 1.181 66 A CA 2.143 54.102 52.037 -0.131 0.000 0.627 66 A CB -0.572 18.404 19.000 -0.041 0.000 0.818 66 A HN 0.271 nan 8.150 nan 0.000 0.445 67 A N -0.581 122.014 122.820 -0.375 0.000 1.898 67 A HA -0.127 4.193 4.320 0.001 0.000 0.216 67 A C 2.232 179.283 177.584 -0.889 0.000 1.181 67 A CA 1.324 52.980 52.037 -0.635 0.000 0.620 67 A CB -0.469 18.217 19.000 -0.523 0.000 0.819 67 A HN 0.425 nan 8.150 nan 0.000 0.442 68 R N -0.087 120.029 120.500 -0.640 0.000 2.096 68 R HA -0.191 4.150 4.340 0.001 0.000 0.240 68 R C 2.259 178.405 176.300 -0.257 0.000 1.139 68 R CA 1.916 57.771 56.100 -0.408 0.000 0.952 68 R CB -0.607 29.454 30.300 -0.397 0.000 0.854 68 R HN 0.701 nan 8.270 nan 0.000 0.436 69 K N 0.734 120.993 120.400 -0.236 0.000 2.097 69 K HA -0.145 4.175 4.320 0.001 0.000 0.206 69 K C 2.160 178.686 176.600 -0.123 0.000 1.049 69 K CA 0.945 57.158 56.287 -0.124 0.000 0.933 69 K CB -0.197 32.259 32.500 -0.073 0.000 0.717 69 K HN -0.000 nan 8.250 nan 0.000 0.442 70 L N 0.590 121.673 121.223 -0.234 0.000 2.012 70 L HA -0.131 4.209 4.340 0.001 0.000 0.210 70 L C 1.833 178.663 176.870 -0.067 0.000 1.073 70 L CA 1.723 56.447 54.840 -0.192 0.000 0.748 70 L CB -0.532 41.340 42.059 -0.311 0.000 0.891 70 L HN 0.129 nan 8.230 nan 0.000 0.431 71 F N 0.074 120.002 119.950 -0.037 0.000 2.186 71 F HA -0.035 4.492 4.527 0.001 0.000 0.299 71 F C 2.586 178.373 175.800 -0.022 0.000 1.090 71 F CA 0.690 58.672 58.000 -0.031 0.000 1.307 71 F CB -1.762 37.209 39.000 -0.048 0.000 1.019 71 F HN 0.195 nan 8.300 nan 0.000 0.489 72 A N -0.369 122.528 122.820 0.128 0.000 2.019 72 A HA -0.214 4.107 4.320 0.001 0.000 0.219 72 A C 2.127 179.744 177.584 0.055 0.000 1.164 72 A CA 1.411 53.489 52.037 0.070 0.000 0.644 72 A CB -0.776 18.242 19.000 0.031 0.000 0.805 72 A HN 0.470 nan 8.150 nan 0.000 0.449 73 Q N -1.990 117.840 119.800 0.050 0.000 2.297 73 Q HA 0.164 4.505 4.340 0.001 0.000 0.204 73 Q C 1.383 177.416 176.000 0.055 0.000 0.962 73 Q CA 0.620 56.449 55.803 0.043 0.000 0.879 73 Q CB -0.047 28.712 28.738 0.034 0.000 0.947 73 Q HN 0.903 nan 8.270 nan 0.000 0.462 74 G N -0.351 108.496 108.800 0.078 0.000 2.175 74 G HA2 -0.346 3.615 3.960 0.001 0.000 0.244 74 G HA3 -0.346 3.615 3.960 0.001 0.000 0.244 74 G C 0.843 175.781 174.900 0.064 0.000 0.982 74 G CA 0.341 45.483 45.100 0.069 0.000 0.641 74 G HN 0.451 nan 8.290 nan 0.000 0.527 75 A N -0.777 122.085 122.820 0.071 0.000 1.929 75 A HA 0.538 4.859 4.320 0.001 0.000 0.216 75 A C 1.516 179.143 177.584 0.072 0.000 1.176 75 A CA 2.683 54.756 52.037 0.060 0.000 0.628 75 A CB -0.267 18.766 19.000 0.055 0.000 0.816 75 A HN 2.046 nan 8.150 nan 0.000 0.444 76 V N -5.306 114.678 119.914 0.117 0.000 3.159 76 V HA 0.870 4.990 4.120 0.001 0.000 0.308 76 V C -0.131 176.046 176.094 0.138 0.000 1.190 76 V CA -0.311 62.061 62.300 0.119 0.000 1.037 76 V CB 1.290 33.207 31.823 0.156 0.000 1.060 76 V HN 0.648 nan 8.190 nan 0.000 0.437 77 G N -0.496 108.279 108.800 -0.041 0.000 2.537 77 G HA2 0.676 4.636 3.960 0.001 0.000 0.308 77 G HA3 0.676 4.636 3.960 0.001 0.000 0.308 77 G C 0.699 175.149 174.900 -0.750 0.000 1.237 77 G CA -0.293 44.597 45.100 -0.350 0.000 0.968 77 G HN 1.592 nan 8.290 nan 0.000 0.481 78 A N 0.379 122.322 122.820 -1.462 0.000 1.986 78 A HA -0.117 4.204 4.320 0.001 0.000 0.220 78 A C 1.926 179.264 177.584 -0.411 0.000 1.171 78 A CA 2.354 53.722 52.037 -1.115 0.000 0.640 78 A CB -0.401 18.115 19.000 -0.805 0.000 0.811 78 A HN 0.711 nan 8.150 nan 0.000 0.451 79 D N -0.701 119.520 120.400 -0.299 0.000 2.312 79 D HA -0.157 4.484 4.640 0.001 0.000 0.211 79 D C 1.580 177.838 176.300 -0.069 0.000 0.964 79 D CA 1.124 55.042 54.000 -0.136 0.000 0.877 79 D CB -0.531 40.213 40.800 -0.094 0.000 0.924 79 D HN 0.652 nan 8.370 nan 0.000 0.515 80 Q N 0.205 119.954 119.800 -0.084 0.000 2.402 80 Q HA 0.131 4.472 4.340 0.001 0.000 0.206 80 Q C 0.338 176.350 176.000 0.019 0.000 0.919 80 Q CA -0.054 55.743 55.803 -0.009 0.000 0.923 80 Q CB 1.075 29.813 28.738 -0.000 0.000 1.048 80 Q HN 0.110 nan 8.270 nan 0.000 0.515 81 V N 3.433 123.342 119.914 -0.009 0.000 2.521 81 V HA -0.045 4.076 4.120 0.001 0.000 0.286 81 V C 0.287 176.371 176.094 -0.016 0.000 1.034 81 V CA 0.650 62.973 62.300 0.038 0.000 1.045 81 V CB 0.806 32.677 31.823 0.081 0.000 0.974 81 V HN 0.383 nan 8.190 nan 0.000 0.480 82 D N 2.656 123.080 120.400 0.041 0.000 2.503 82 D HA 0.195 4.835 4.640 0.001 0.000 0.218 82 D C -0.415 175.952 176.300 0.112 0.000 1.183 82 D CA -0.105 53.896 54.000 0.001 0.000 0.827 82 D CB 0.283 41.154 40.800 0.117 0.000 1.034 82 D HN 0.337 nan 8.370 nan 0.000 0.510 83 F N 0.264 120.210 119.950 -0.007 0.000 2.639 83 F HA 0.414 4.941 4.527 0.001 0.000 0.320 83 F C -1.760 174.055 175.800 0.025 0.000 1.128 83 F CA -0.941 57.063 58.000 0.007 0.000 1.037 83 F CB 1.963 40.972 39.000 0.016 0.000 1.288 83 F HN -0.285 nan 8.300 nan 0.000 0.463 84 V N 6.529 126.545 119.914 0.170 0.000 2.409 84 V HA 0.499 4.620 4.120 0.001 0.000 0.291 84 V C -0.313 175.936 176.094 0.258 0.000 1.020 84 V CA -0.567 61.843 62.300 0.183 0.000 0.848 84 V CB 1.697 33.561 31.823 0.068 0.000 0.990 84 V HN 0.505 nan 8.190 nan 0.000 0.430 85 I N 5.879 126.595 120.570 0.243 0.000 2.382 85 I HA 0.405 4.576 4.170 0.001 0.000 0.286 85 I C -0.794 175.402 176.117 0.131 0.000 1.002 85 I CA -0.670 60.745 61.300 0.192 0.000 1.135 85 I CB 1.809 39.900 38.000 0.152 0.000 1.288 85 I HN 0.409 nan 8.210 nan 0.000 0.448 86 L N 7.903 129.193 121.223 0.112 0.000 2.265 86 L HA 0.440 4.781 4.340 0.001 0.000 0.289 86 L C -0.537 176.388 176.870 0.092 0.000 1.033 86 L CA -0.104 54.794 54.840 0.096 0.000 0.814 86 L CB 1.125 43.234 42.059 0.083 0.000 1.203 86 L HN 0.734 nan 8.230 nan 0.000 0.423 87 C N 4.817 124.177 119.300 0.100 0.000 2.246 87 C HA 0.798 5.259 4.460 0.001 0.000 0.329 87 C C 0.306 175.351 174.990 0.093 0.000 1.221 87 C CA 0.079 59.155 59.018 0.097 0.000 1.697 87 C CB -0.683 27.129 27.740 0.119 0.000 2.312 87 C HN 0.982 nan 8.230 nan 0.000 0.509 88 T N 4.001 118.607 114.554 0.087 0.000 2.853 88 T HA 0.385 4.735 4.350 0.001 0.000 0.311 88 T C -0.366 174.402 174.700 0.114 0.000 1.307 88 T CA -0.282 61.876 62.100 0.097 0.000 1.019 88 T CB 1.782 70.701 68.868 0.084 0.000 1.264 88 T HN 0.727 nan 8.240 nan 0.000 0.497 89 Q N 1.124 121.024 119.800 0.167 0.000 2.157 89 Q HA 0.495 4.836 4.340 0.001 0.000 0.229 89 Q C -0.122 176.014 176.000 0.227 0.000 0.827 89 Q CA -0.317 55.599 55.803 0.190 0.000 1.055 89 Q CB 1.381 30.274 28.738 0.259 0.000 1.157 89 Q HN 0.572 nan 8.270 nan 0.000 0.482 90 A N 1.923 124.847 122.820 0.173 0.000 3.410 90 A HA 0.412 4.733 4.320 0.001 0.000 0.276 90 A C -2.675 174.944 177.584 0.058 0.000 0.995 90 A CA -1.065 51.057 52.037 0.141 0.000 0.934 90 A CB 0.293 19.351 19.000 0.098 0.000 1.191 90 A HN -0.014 nan 8.150 nan 0.000 0.511 91 P HA 0.310 nan 4.420 nan 0.000 0.274 91 P C 0.032 177.290 177.300 -0.070 0.000 1.246 91 P CA -0.161 62.942 63.100 0.005 0.000 0.795 91 P CB 0.982 32.703 31.700 0.035 0.000 1.006 92 D N -0.800 119.494 120.400 -0.177 0.000 2.097 92 D HA -0.085 4.555 4.640 0.001 0.000 0.195 92 D C 0.181 176.138 176.300 -0.570 0.000 0.989 92 D CA 1.890 55.605 54.000 -0.476 0.000 0.827 92 D CB -0.276 40.076 40.800 -0.747 0.000 0.966 92 D HN 0.478 nan 8.370 nan 0.000 0.456 93 Y N -1.937 118.384 120.300 0.035 0.000 2.609 93 Y HA 0.273 4.824 4.550 0.001 0.000 0.342 93 Y C 1.112 177.042 175.900 0.049 0.000 1.058 93 Y CA -1.051 57.071 58.100 0.036 0.000 1.055 93 Y CB 1.616 40.093 38.460 0.029 0.000 1.292 93 Y HN -0.451 nan 8.280 nan 0.000 0.476 94 V N 1.185 121.246 119.914 0.245 0.000 2.332 94 V HA -0.186 3.935 4.120 0.001 0.000 0.248 94 V C -0.080 176.110 176.094 0.161 0.000 1.055 94 V CA 1.917 64.335 62.300 0.196 0.000 1.038 94 V CB -0.664 31.296 31.823 0.228 0.000 0.651 94 V HN 0.553 nan 8.190 nan 0.000 0.450 95 L N -2.967 118.350 121.223 0.156 0.000 2.591 95 L HA 0.710 5.050 4.340 0.001 0.000 0.257 95 L C -3.055 173.838 176.870 0.038 0.000 0.935 95 L CA -1.559 53.340 54.840 0.099 0.000 0.873 95 L CB 1.378 43.460 42.059 0.039 0.000 1.397 95 L HN -0.210 nan 8.230 nan 0.000 0.414 96 P HA 0.287 nan 4.420 nan 0.000 0.278 96 P C -0.533 176.860 177.300 0.155 0.000 1.258 96 P CA -0.165 62.982 63.100 0.078 0.000 0.811 96 P CB 0.638 32.361 31.700 0.039 0.000 1.063 97 T N 1.038 115.651 114.554 0.097 0.000 2.891 97 T HA -0.006 4.344 4.350 0.001 0.000 0.296 97 T C 1.591 176.352 174.700 0.101 0.000 1.025 97 T CA 0.434 62.587 62.100 0.088 0.000 1.149 97 T CB -0.289 68.611 68.868 0.054 0.000 1.007 97 T HN 0.302 nan 8.240 nan 0.000 0.528 98 S N 2.480 118.232 115.700 0.087 0.000 2.423 98 S HA -0.057 4.414 4.470 0.001 0.000 0.231 98 S C 2.444 177.086 174.600 0.069 0.000 1.014 98 S CA 0.682 58.923 58.200 0.068 0.000 0.965 98 S CB -0.266 62.953 63.200 0.032 0.000 0.785 98 S HN 0.843 nan 8.310 nan 0.000 0.495 99 A N 0.489 123.348 122.820 0.066 0.000 1.972 99 A HA -0.139 4.182 4.320 0.001 0.000 0.219 99 A C 2.311 179.927 177.584 0.053 0.000 1.169 99 A CA 1.373 53.448 52.037 0.062 0.000 0.635 99 A CB -1.158 17.876 19.000 0.056 0.000 0.810 99 A HN 0.628 nan 8.150 nan 0.000 0.446 100 C N -0.954 118.376 119.300 0.049 0.000 2.440 100 C HA -0.080 4.380 4.460 0.001 0.000 0.278 100 C C 2.847 177.886 174.990 0.080 0.000 1.295 100 C CA 1.304 60.348 59.018 0.043 0.000 1.738 100 C CB -1.243 26.516 27.740 0.032 0.000 1.987 100 C HN 0.644 nan 8.230 nan 0.000 0.492 101 M N 0.110 119.769 119.600 0.099 0.000 2.200 101 M HA -0.054 4.427 4.480 0.001 0.000 0.265 101 M C 2.090 178.469 176.300 0.133 0.000 1.066 101 M CA 1.514 56.889 55.300 0.126 0.000 1.127 101 M CB -0.409 32.266 32.600 0.124 0.000 1.379 101 M HN 0.356 nan 8.290 nan 0.000 0.420 102 L N 0.053 121.345 121.223 0.114 0.000 2.046 102 L HA -0.226 4.115 4.340 0.001 0.000 0.208 102 L C 2.854 179.811 176.870 0.144 0.000 1.077 102 L CA 1.151 56.076 54.840 0.141 0.000 0.747 102 L CB -0.842 41.294 42.059 0.129 0.000 0.896 102 L HN 0.419 nan 8.230 nan 0.000 0.432 103 Q N 0.389 120.254 119.800 0.108 0.000 2.045 103 Q HA -0.334 4.006 4.340 0.001 0.000 0.206 103 Q C 2.151 178.214 176.000 0.105 0.000 0.991 103 Q CA 2.619 58.474 55.803 0.085 0.000 0.851 103 Q CB -0.369 28.392 28.738 0.038 0.000 0.911 103 Q HN 0.604 nan 8.270 nan 0.000 0.418 104 H N 0.134 119.231 119.070 0.045 0.000 2.326 104 H HA 0.037 4.594 4.556 0.001 0.000 0.301 104 H C 2.186 177.553 175.328 0.065 0.000 1.081 104 H CA 2.102 58.173 56.048 0.039 0.000 1.334 104 H CB 0.021 29.797 29.762 0.023 0.000 1.385 104 H HN 0.214 nan 8.280 nan 0.000 0.504 105 R N -0.261 120.205 120.500 -0.056 0.000 2.096 105 R HA -0.066 4.274 4.340 0.001 0.000 0.235 105 R C 2.125 178.509 176.300 0.139 0.000 1.127 105 R CA 1.493 57.545 56.100 -0.080 0.000 0.968 105 R CB -0.175 30.076 30.300 -0.083 0.000 0.861 105 R HN 0.354 nan 8.270 nan 0.000 0.440 106 L N -0.390 120.966 121.223 0.222 0.000 2.599 106 L HA 0.135 4.475 4.340 0.001 0.000 0.230 106 L C 0.996 177.929 176.870 0.106 0.000 1.141 106 L CA 0.363 55.360 54.840 0.261 0.000 0.877 106 L CB 0.086 42.309 42.059 0.274 0.000 1.009 106 L HN 0.448 nan 8.230 nan 0.000 0.447 107 G N 1.136 109.933 108.800 -0.005 0.000 2.221 107 G HA2 -0.292 3.669 3.960 0.001 0.000 0.265 107 G HA3 -0.292 3.669 3.960 0.001 0.000 0.265 107 G C 0.172 175.048 174.900 -0.040 0.000 1.041 107 G CA -0.115 44.955 45.100 -0.050 0.000 0.807 107 G HN 0.301 nan 8.290 nan 0.000 0.502 108 I N 1.102 121.664 120.570 -0.014 0.000 2.529 108 I HA 0.234 4.405 4.170 0.001 0.000 0.284 108 I C -1.419 174.666 176.117 -0.054 0.000 1.082 108 I CA -2.217 59.059 61.300 -0.040 0.000 1.406 108 I CB 0.932 38.927 38.000 -0.007 0.000 1.405 108 I HN -0.081 nan 8.210 nan 0.000 0.548 109 P HA -0.025 nan 4.420 nan 0.000 0.267 109 P C 0.663 177.890 177.300 -0.121 0.000 1.200 109 P CA -0.004 63.049 63.100 -0.079 0.000 0.772 109 P CB 0.366 32.014 31.700 -0.086 0.000 0.855 110 T N -2.386 112.158 114.554 -0.017 0.000 3.113 110 T HA -0.143 4.207 4.350 0.001 0.000 0.263 110 T C 1.331 176.028 174.700 -0.005 0.000 1.143 110 T CA 0.826 62.921 62.100 -0.008 0.000 1.090 110 T CB -0.909 67.978 68.868 0.032 0.000 0.922 110 T HN 0.568 nan 8.240 nan 0.000 0.521 111 H N 0.794 119.856 119.070 -0.013 0.000 2.547 111 H HA 0.519 5.076 4.556 0.001 0.000 0.266 111 H C 0.715 176.023 175.328 -0.033 0.000 0.988 111 H CA 0.038 56.076 56.048 -0.016 0.000 1.147 111 H CB -0.465 29.296 29.762 -0.001 0.000 1.365 111 H HN 0.451 nan 8.280 nan 0.000 0.589 112 A N 1.534 124.110 122.820 -0.407 0.000 2.462 112 A HA 0.440 4.760 4.320 0.001 0.000 0.243 112 A C 1.004 178.384 177.584 -0.338 0.000 1.076 112 A CA 0.175 52.015 52.037 -0.329 0.000 0.773 112 A CB 0.005 18.837 19.000 -0.279 0.000 1.010 112 A HN 0.567 nan 8.150 nan 0.000 0.493 113 G N -0.203 108.237 108.800 -0.600 0.000 2.539 113 G HA2 0.635 4.596 3.960 0.001 0.000 0.258 113 G HA3 0.635 4.596 3.960 0.001 0.000 0.258 113 G C -0.122 174.135 174.900 -1.071 0.000 1.202 113 G CA 0.327 44.754 45.100 -1.121 0.000 0.851 113 G HN 1.830 nan 8.290 nan 0.000 0.556 114 A N 0.490 122.905 122.820 -0.676 0.000 2.517 114 A HA 0.744 5.064 4.320 0.001 0.000 0.297 114 A C -0.997 176.527 177.584 -0.101 0.000 1.050 114 A CA -0.558 51.303 52.037 -0.293 0.000 0.694 114 A CB 1.424 20.336 19.000 -0.146 0.000 1.277 114 A HN 1.913 nan 8.150 nan 0.000 0.400 115 L N -1.110 120.137 121.223 0.040 0.000 2.653 115 L HA 0.811 5.152 4.340 0.001 0.000 0.257 115 L C -1.530 175.396 176.870 0.093 0.000 0.969 115 L CA -0.805 54.082 54.840 0.079 0.000 0.869 115 L CB 1.298 43.429 42.059 0.120 0.000 1.439 115 L HN 0.364 nan 8.230 nan 0.000 0.414 116 D N 0.853 121.296 120.400 0.072 0.000 2.193 116 D HA 0.670 5.311 4.640 0.001 0.000 0.249 116 D C -0.709 175.625 176.300 0.058 0.000 1.034 116 D CA -0.140 53.901 54.000 0.069 0.000 0.902 116 D CB 2.607 43.444 40.800 0.061 0.000 1.182 116 D HN 0.453 nan 8.370 nan 0.000 0.436 117 V N 2.504 122.450 119.914 0.054 0.000 2.487 117 V HA 0.219 4.339 4.120 0.001 0.000 0.298 117 V C -0.013 176.098 176.094 0.029 0.000 1.028 117 V CA -0.904 61.413 62.300 0.030 0.000 0.860 117 V CB 1.815 33.655 31.823 0.028 0.000 0.991 117 V HN 0.419 nan 8.190 nan 0.000 0.427 118 N N 6.048 124.753 118.700 0.009 0.000 2.469 118 N HA 0.544 5.285 4.740 0.001 0.000 0.239 118 N C -1.161 174.343 175.510 -0.010 0.000 1.053 118 N CA 0.126 53.186 53.050 0.015 0.000 0.937 118 N CB 0.375 38.869 38.487 0.013 0.000 1.163 118 N HN 0.643 nan 8.380 nan 0.000 0.509 119 L N 0.957 122.191 121.223 0.017 0.000 2.491 119 L HA 0.631 4.972 4.340 0.001 0.000 0.254 119 L C 1.043 177.957 176.870 0.073 0.000 1.048 119 L CA -0.997 53.852 54.840 0.016 0.000 0.855 119 L CB 1.980 44.023 42.059 -0.027 0.000 1.466 119 L HN 0.470 nan 8.230 nan 0.000 0.409 120 G N -0.939 107.913 108.800 0.087 0.000 3.441 120 G HA2 0.134 4.095 3.960 0.001 0.000 0.195 120 G HA3 0.134 4.095 3.960 0.001 0.000 0.195 120 G C 0.813 175.711 174.900 -0.003 0.000 1.633 120 G CA 0.318 45.464 45.100 0.077 0.000 0.895 120 G HN 0.682 nan 8.290 nan 0.000 0.654 121 C N 1.507 120.737 119.300 -0.117 0.000 2.449 121 C HA 0.092 4.552 4.460 0.001 0.000 0.283 121 C C 3.130 178.001 174.990 -0.198 0.000 1.453 121 C CA 1.127 59.890 59.018 -0.425 0.000 1.779 121 C CB -1.180 25.890 27.740 -1.117 0.000 1.779 121 C HN 0.614 nan 8.230 nan 0.000 0.546 122 S N 0.735 116.484 115.700 0.082 0.000 2.558 122 S HA 0.093 4.564 4.470 0.001 0.000 0.217 122 S C 1.811 176.637 174.600 0.376 0.000 0.975 122 S CA 0.933 59.318 58.200 0.309 0.000 0.912 122 S CB -0.437 63.071 63.200 0.514 0.000 0.776 122 S HN 0.560 nan 8.310 nan 0.000 0.526 123 G N 0.581 109.527 108.800 0.243 0.000 2.422 123 G HA2 -0.192 3.768 3.960 0.001 0.000 0.218 123 G HA3 -0.192 3.768 3.960 0.001 0.000 0.218 123 G C 1.178 176.256 174.900 0.296 0.000 1.146 123 G CA 0.823 46.072 45.100 0.248 0.000 0.769 123 G HN 0.555 nan 8.290 nan 0.000 0.547 124 Y N 1.143 121.535 120.300 0.154 0.000 2.163 124 Y HA -0.090 4.460 4.550 0.001 0.000 0.288 124 Y C 2.852 178.864 175.900 0.187 0.000 1.136 124 Y CA 1.382 59.566 58.100 0.140 0.000 1.147 124 Y CB -0.265 38.254 38.460 0.099 0.000 0.987 124 Y HN 0.044 nan 8.280 nan 0.000 0.509 125 V N -0.856 119.205 119.914 0.246 0.000 2.358 125 V HA -0.312 3.809 4.120 0.001 0.000 0.246 125 V C 1.976 178.207 176.094 0.229 0.000 1.047 125 V CA 2.008 64.430 62.300 0.204 0.000 1.035 125 V CB -1.066 30.877 31.823 0.200 0.000 0.658 125 V HN 0.378 nan 8.190 nan 0.000 0.452 126 Y N 1.566 122.001 120.300 0.226 0.000 2.165 126 Y HA -0.167 4.384 4.550 0.001 0.000 0.286 126 Y C 2.574 178.474 175.900 0.000 0.000 1.155 126 Y CA 1.793 59.973 58.100 0.134 0.000 1.164 126 Y CB -1.141 37.364 38.460 0.074 0.000 0.978 126 Y HN 0.266 nan 8.280 nan 0.000 0.513 127 G N -0.192 108.694 108.800 0.144 0.000 2.446 127 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 127 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 127 G C 1.702 176.559 174.900 -0.071 0.000 1.168 127 G CA 1.196 46.305 45.100 0.015 0.000 0.771 127 G HN 0.365 nan 8.290 nan 0.000 0.551 128 L N 1.439 122.593 121.223 -0.114 0.000 2.042 128 L HA -0.149 4.191 4.340 0.001 0.000 0.210 128 L C 3.370 180.221 176.870 -0.033 0.000 1.076 128 L CA 1.616 56.422 54.840 -0.057 0.000 0.749 128 L CB -0.510 41.555 42.059 0.010 0.000 0.893 128 L HN 0.473 nan 8.230 nan 0.000 0.432 129 S N 0.121 115.686 115.700 -0.224 0.000 2.368 129 S HA -0.174 4.297 4.470 0.001 0.000 0.225 129 S C 1.948 176.358 174.600 -0.316 0.000 1.030 129 S CA 1.005 58.800 58.200 -0.675 0.000 0.999 129 S CB -0.690 61.985 63.200 -0.874 0.000 0.844 129 S HN 0.371 nan 8.310 nan 0.000 0.459 130 L N 1.306 122.412 121.223 -0.195 0.000 2.056 130 L HA 0.003 4.343 4.340 0.001 0.000 0.207 130 L C 3.265 180.018 176.870 -0.196 0.000 1.078 130 L CA 1.210 55.945 54.840 -0.175 0.000 0.749 130 L CB -0.937 41.045 42.059 -0.128 0.000 0.901 130 L HN 0.485 nan 8.230 nan 0.000 0.433 131 A N 0.135 122.861 122.820 -0.157 0.000 1.898 131 A HA -0.239 4.081 4.320 0.001 0.000 0.216 131 A C 2.416 179.930 177.584 -0.117 0.000 1.181 131 A CA 1.843 53.792 52.037 -0.146 0.000 0.620 131 A CB -0.445 18.505 19.000 -0.083 0.000 0.819 131 A HN 0.323 nan 8.150 nan 0.000 0.442 132 K N -0.468 119.882 120.400 -0.083 0.000 2.057 132 K HA -0.125 4.196 4.320 0.001 0.000 0.207 132 K C 2.038 178.591 176.600 -0.079 0.000 1.049 132 K CA 1.494 57.752 56.287 -0.048 0.000 0.931 132 K CB -0.567 31.946 32.500 0.022 0.000 0.714 132 K HN 0.377 nan 8.250 nan 0.000 0.440 133 G N 1.573 110.300 108.800 -0.120 0.000 2.446 133 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 133 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 133 G C 1.538 176.366 174.900 -0.121 0.000 1.168 133 G CA 0.874 45.905 45.100 -0.116 0.000 0.771 133 G HN 0.237 nan 8.290 nan 0.000 0.551 134 L N 0.040 121.156 121.223 -0.179 0.000 2.056 134 L HA -0.062 4.279 4.340 0.001 0.000 0.207 134 L C 2.982 179.787 176.870 -0.109 0.000 1.078 134 L CA 0.417 55.138 54.840 -0.200 0.000 0.749 134 L CB -0.472 41.342 42.059 -0.408 0.000 0.901 134 L HN 0.097 nan 8.230 nan 0.000 0.433 135 V N -0.255 119.604 119.914 -0.092 0.000 2.323 135 V HA -0.223 3.898 4.120 0.001 0.000 0.244 135 V C 2.179 178.248 176.094 -0.043 0.000 1.041 135 V CA 1.710 63.980 62.300 -0.051 0.000 1.025 135 V CB -0.370 31.425 31.823 -0.047 0.000 0.656 135 V HN 0.444 nan 8.190 nan 0.000 0.451 136 E N 0.096 120.268 120.200 -0.048 0.000 2.435 136 E HA -0.085 4.265 4.350 0.001 0.000 0.195 136 E C 1.885 178.471 176.600 -0.024 0.000 1.029 136 E CA 1.188 57.565 56.400 -0.038 0.000 0.865 136 E CB -0.049 29.632 29.700 -0.031 0.000 0.833 136 E HN 0.775 nan 8.360 nan 0.000 0.510 137 T N -3.019 111.519 114.554 -0.027 0.000 3.107 137 T HA 0.256 4.607 4.350 0.001 0.000 0.249 137 T C 1.491 176.191 174.700 0.000 0.000 1.096 137 T CA 0.272 62.363 62.100 -0.014 0.000 1.012 137 T CB 0.571 69.425 68.868 -0.022 0.000 0.977 137 T HN 0.199 nan 8.240 nan 0.000 0.527 138 G N 0.887 109.690 108.800 0.004 0.000 2.148 138 G HA2 -0.214 3.746 3.960 0.001 0.000 0.254 138 G HA3 -0.214 3.746 3.960 0.001 0.000 0.254 138 G C 1.004 175.926 174.900 0.037 0.000 0.981 138 G CA 0.005 45.120 45.100 0.025 0.000 0.670 138 G HN 1.053 nan 8.290 nan 0.000 0.528 139 A N -0.990 121.845 122.820 0.025 0.000 2.119 139 A HA 0.737 5.058 4.320 0.001 0.000 0.216 139 A C 1.381 179.027 177.584 0.103 0.000 1.152 139 A CA 1.918 53.989 52.037 0.057 0.000 0.708 139 A CB 0.002 19.018 19.000 0.027 0.000 0.805 139 A HN 2.279 nan 8.150 nan 0.000 0.460 140 A N -1.669 121.192 122.820 0.069 0.000 2.594 140 A HA 0.690 5.010 4.320 0.001 0.000 0.295 140 A C 0.251 177.878 177.584 0.072 0.000 1.071 140 A CA -0.624 51.477 52.037 0.107 0.000 0.685 140 A CB 0.773 19.836 19.000 0.105 0.000 1.285 140 A HN 0.174 nan 8.150 nan 0.000 0.405 141 R N -0.325 120.230 120.500 0.093 0.000 2.279 141 R HA 0.234 4.575 4.340 0.001 0.000 0.195 141 R C -0.047 176.295 176.300 0.070 0.000 0.905 141 R CA 0.865 57.010 56.100 0.075 0.000 1.044 141 R CB 0.877 31.230 30.300 0.088 0.000 1.056 141 R HN 0.620 nan 8.270 nan 0.000 0.535 142 C N 1.517 120.870 119.300 0.089 0.000 3.078 142 C HA 0.391 4.852 4.460 0.001 0.000 0.320 142 C C -0.694 174.366 174.990 0.116 0.000 1.039 142 C CA -0.660 58.411 59.018 0.090 0.000 1.386 142 C CB 0.034 27.828 27.740 0.089 0.000 1.836 142 C HN 0.012 nan 8.230 nan 0.000 0.514 143 V N 5.848 125.822 119.914 0.100 0.000 2.461 143 V HA 0.313 4.433 4.120 0.001 0.000 0.275 143 V C 0.202 176.370 176.094 0.125 0.000 1.047 143 V CA -0.303 62.073 62.300 0.126 0.000 0.955 143 V CB 1.391 33.239 31.823 0.042 0.000 0.988 143 V HN 0.705 nan 8.190 nan 0.000 0.471 144 L N 6.978 128.296 121.223 0.158 0.000 2.282 144 L HA 0.461 4.801 4.340 0.001 0.000 0.287 144 L C -0.493 176.452 176.870 0.125 0.000 1.075 144 L CA -0.089 54.833 54.840 0.137 0.000 0.839 144 L CB 0.837 42.988 42.059 0.153 0.000 1.219 144 L HN 0.623 nan 8.230 nan 0.000 0.434 145 L N 6.457 127.743 121.223 0.106 0.000 2.261 145 L HA 0.494 4.835 4.340 0.001 0.000 0.289 145 L C -1.074 175.873 176.870 0.128 0.000 1.059 145 L CA 0.116 55.021 54.840 0.108 0.000 0.816 145 L CB 0.586 42.687 42.059 0.070 0.000 1.191 145 L HN 0.513 nan 8.230 nan 0.000 0.431 146 L N 4.599 125.893 121.223 0.118 0.000 2.317 146 L HA 0.651 4.992 4.340 0.001 0.000 0.281 146 L C 0.179 177.125 176.870 0.127 0.000 1.024 146 L CA -0.625 54.278 54.840 0.105 0.000 0.810 146 L CB 1.918 44.022 42.059 0.076 0.000 1.240 146 L HN 0.684 nan 8.230 nan 0.000 0.427 147 T N -0.041 114.588 114.554 0.125 0.000 2.829 147 T HA 0.886 5.237 4.350 0.001 0.000 0.280 147 T C -0.569 174.177 174.700 0.076 0.000 0.999 147 T CA -0.735 61.434 62.100 0.116 0.000 0.983 147 T CB 2.156 71.104 68.868 0.133 0.000 0.968 147 T HN 0.797 nan 8.240 nan 0.000 0.446 148 A N 2.602 125.464 122.820 0.070 0.000 2.540 148 A HA 0.708 5.028 4.320 0.001 0.000 0.297 148 A C -1.641 175.977 177.584 0.057 0.000 1.056 148 A CA -0.839 51.232 52.037 0.058 0.000 0.700 148 A CB 1.535 20.573 19.000 0.062 0.000 1.280 148 A HN 0.836 nan 8.150 nan 0.000 0.398 149 D N 1.193 121.617 120.400 0.040 0.000 2.756 149 D HA 0.581 5.222 4.640 0.001 0.000 0.226 149 D C -0.759 175.562 176.300 0.033 0.000 1.186 149 D CA 0.117 54.149 54.000 0.054 0.000 0.845 149 D CB 2.287 43.083 40.800 -0.006 0.000 1.610 149 D HN 0.645 nan 8.370 nan 0.000 0.465 150 T N -0.733 113.839 114.554 0.029 0.000 3.585 150 T HA 0.148 4.498 4.350 0.001 0.000 0.252 150 T C 0.669 175.256 174.700 -0.189 0.000 1.382 150 T CA -0.496 61.571 62.100 -0.054 0.000 1.584 150 T CB -0.456 68.362 68.868 -0.083 0.000 0.892 150 T HN 0.157 nan 8.240 nan 0.000 0.671 151 Y N 2.426 122.521 120.300 -0.342 0.000 2.241 151 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 151 Y C 2.910 178.524 175.900 -0.477 0.000 1.166 151 Y CA 1.333 59.129 58.100 -0.507 0.000 1.203 151 Y CB -0.692 37.510 38.460 -0.429 0.000 0.977 151 Y HN 0.728 nan 8.280 nan 0.000 0.529 152 S N -0.126 115.519 115.700 -0.092 0.000 2.407 152 S HA -0.285 4.185 4.470 0.001 0.000 0.235 152 S C 1.806 176.324 174.600 -0.136 0.000 1.036 152 S CA 1.652 59.819 58.200 -0.054 0.000 1.013 152 S CB -0.509 62.683 63.200 -0.015 0.000 0.820 152 S HN 0.511 nan 8.310 nan 0.000 0.476 153 K N 0.425 120.646 120.400 -0.299 0.000 2.439 153 K HA -0.019 4.302 4.320 0.001 0.000 0.197 153 K C 0.532 177.018 176.600 -0.189 0.000 1.041 153 K CA 1.156 57.294 56.287 -0.250 0.000 0.970 153 K CB -0.177 32.163 32.500 -0.268 0.000 0.773 153 K HN 0.894 nan 8.250 nan 0.000 0.479 154 Y N -1.029 119.262 120.300 -0.015 0.000 2.719 154 Y HA 0.372 4.923 4.550 0.001 0.000 0.251 154 Y C -0.227 175.749 175.900 0.128 0.000 1.159 154 Y CA -1.050 57.050 58.100 -0.000 0.000 1.166 154 Y CB -0.594 37.789 38.460 -0.128 0.000 1.219 154 Y HN -0.245 nan 8.280 nan 0.000 0.551 155 L N 2.481 123.842 121.223 0.230 0.000 2.290 155 L HA 0.234 4.574 4.340 0.001 0.000 0.284 155 L C 0.665 177.643 176.870 0.180 0.000 1.078 155 L CA -0.523 54.453 54.840 0.226 0.000 0.815 155 L CB 0.534 42.697 42.059 0.175 0.000 1.162 155 L HN 0.346 nan 8.230 nan 0.000 0.435 156 H N 5.732 124.766 119.070 -0.061 0.000 2.928 156 H HA 0.043 4.599 4.556 0.001 0.000 0.338 156 H C -1.778 173.479 175.328 -0.118 0.000 1.047 156 H CA -1.132 54.671 56.048 -0.409 0.000 1.435 156 H CB 1.715 31.148 29.762 -0.548 0.000 1.428 156 H HN 0.373 nan 8.280 nan 0.000 0.590 157 P HA -0.133 nan 4.420 nan 0.000 0.217 157 P C 1.029 178.445 177.300 0.195 0.000 1.148 157 P CA 1.313 64.364 63.100 -0.082 0.000 0.828 157 P CB 0.187 31.774 31.700 -0.190 0.000 0.783 158 L N -1.533 119.933 121.223 0.405 0.000 2.791 158 L HA 0.201 4.541 4.340 0.001 0.000 0.239 158 L C 0.534 177.468 176.870 0.107 0.000 1.203 158 L CA -0.090 54.955 54.840 0.342 0.000 1.002 158 L CB -0.263 41.947 42.059 0.252 0.000 1.295 158 L HN -0.147 nan 8.230 nan 0.000 0.504 159 D N 1.022 121.489 120.400 0.111 0.000 2.500 159 D HA 0.097 4.738 4.640 0.001 0.000 0.219 159 D C 1.044 177.268 176.300 -0.128 0.000 1.137 159 D CA -0.019 53.960 54.000 -0.034 0.000 0.946 159 D CB 0.828 41.652 40.800 0.041 0.000 1.022 159 D HN 0.077 nan 8.370 nan 0.000 0.518 160 K N 0.597 120.731 120.400 -0.444 0.000 2.057 160 K HA -0.153 4.168 4.320 0.001 0.000 0.207 160 K C 2.041 178.372 176.600 -0.448 0.000 1.049 160 K CA 1.398 57.224 56.287 -0.769 0.000 0.931 160 K CB 0.012 31.753 32.500 -1.266 0.000 0.714 160 K HN 0.369 nan 8.250 nan 0.000 0.440 161 S N 1.199 116.690 115.700 -0.348 0.000 2.374 161 S HA -0.162 4.309 4.470 0.001 0.000 0.227 161 S C 2.275 176.799 174.600 -0.125 0.000 1.037 161 S CA 1.709 59.764 58.200 -0.242 0.000 1.024 161 S CB -0.969 62.143 63.200 -0.147 0.000 0.861 161 S HN 0.236 nan 8.310 nan 0.000 0.456 162 V N -0.476 119.438 119.914 0.000 0.000 2.599 162 V HA 0.228 4.348 4.120 0.001 0.000 0.245 162 V C 2.458 178.669 176.094 0.195 0.000 1.046 162 V CA 0.686 63.100 62.300 0.189 0.000 1.065 162 V CB -0.893 31.161 31.823 0.384 0.000 0.703 162 V HN 0.288 nan 8.190 nan 0.000 0.464 163 R N 1.623 122.201 120.500 0.131 0.000 2.148 163 R HA -0.059 4.281 4.340 0.001 0.000 0.227 163 R C 2.438 178.789 176.300 0.085 0.000 1.103 163 R CA 1.764 57.956 56.100 0.153 0.000 0.983 163 R CB -0.640 29.782 30.300 0.203 0.000 0.874 163 R HN 0.786 nan 8.270 nan 0.000 0.451 164 T N -1.779 112.775 114.554 -0.001 0.000 3.085 164 T HA 0.059 4.410 4.350 0.001 0.000 0.263 164 T C 1.786 176.434 174.700 -0.087 0.000 1.127 164 T CA 0.556 62.631 62.100 -0.041 0.000 1.103 164 T CB 0.059 68.860 68.868 -0.112 0.000 0.921 164 T HN 0.100 nan 8.240 nan 0.000 0.510 165 L N -1.576 119.555 121.223 -0.154 0.000 2.347 165 L HA 0.428 4.769 4.340 0.001 0.000 0.196 165 L C 0.262 176.948 176.870 -0.307 0.000 1.072 165 L CA 0.023 54.664 54.840 -0.331 0.000 0.817 165 L CB 0.041 41.713 42.059 -0.645 0.000 1.029 165 L HN 0.171 nan 8.230 nan 0.000 0.478 166 F N 0.395 120.373 119.950 0.046 0.000 2.396 166 F HA 0.520 5.047 4.527 0.001 0.000 0.343 166 F C 0.837 176.651 175.800 0.023 0.000 1.104 166 F CA -0.718 57.309 58.000 0.045 0.000 1.161 166 F CB 0.989 40.067 39.000 0.131 0.000 1.146 166 F HN -0.191 nan 8.300 nan 0.000 0.522 167 G N 1.546 110.469 108.800 0.205 0.000 2.537 167 G HA2 0.509 4.469 3.960 0.001 0.000 0.308 167 G HA3 0.509 4.469 3.960 0.001 0.000 0.308 167 G C -1.518 173.429 174.900 0.079 0.000 1.237 167 G CA -0.765 44.399 45.100 0.106 0.000 0.968 167 G HN 0.404 nan 8.290 nan 0.000 0.481 168 D N -0.768 119.656 120.400 0.040 0.000 2.294 168 D HA 0.708 5.349 4.640 0.001 0.000 0.250 168 D C 0.595 176.898 176.300 0.004 0.000 1.058 168 D CA 0.491 54.502 54.000 0.018 0.000 0.950 168 D CB 1.813 42.619 40.800 0.010 0.000 1.158 168 D HN 0.817 nan 8.370 nan 0.000 0.453 169 G N -1.395 107.411 108.800 0.010 0.000 2.313 169 G HA2 0.624 4.585 3.960 0.001 0.000 0.296 169 G HA3 0.624 4.585 3.960 0.001 0.000 0.296 169 G C -1.961 172.961 174.900 0.036 0.000 1.356 169 G CA -0.087 45.019 45.100 0.011 0.000 0.833 169 G HN 0.657 nan 8.290 nan 0.000 0.552 170 A N -0.986 121.863 122.820 0.049 0.000 2.602 170 A HA 1.063 5.383 4.320 0.001 0.000 0.290 170 A C -0.227 177.380 177.584 0.039 0.000 1.114 170 A CA 0.364 52.435 52.037 0.056 0.000 0.683 170 A CB 1.446 20.497 19.000 0.086 0.000 1.281 170 A HN 2.485 nan 8.150 nan 0.000 0.416 171 S N -0.677 115.041 115.700 0.031 0.000 2.579 171 S HA 0.873 5.343 4.470 0.001 0.000 0.272 171 S C -0.751 173.866 174.600 0.029 0.000 1.141 171 S CA -0.043 58.166 58.200 0.015 0.000 0.843 171 S CB 1.594 64.781 63.200 -0.021 0.000 1.122 171 S HN 2.415 nan 8.310 nan 0.000 0.468 172 A N 1.484 124.309 122.820 0.007 0.000 2.343 172 A HA 0.793 5.113 4.320 0.001 0.000 0.308 172 A C -0.406 177.206 177.584 0.047 0.000 1.092 172 A CA -0.669 51.368 52.037 -0.000 0.000 0.751 172 A CB 1.393 20.323 19.000 -0.118 0.000 1.203 172 A HN 0.815 nan 8.150 nan 0.000 0.452 173 T N 1.923 116.544 114.554 0.112 0.000 2.824 173 T HA 0.625 4.976 4.350 0.001 0.000 0.282 173 T C -0.020 174.745 174.700 0.109 0.000 0.993 173 T CA -0.022 62.167 62.100 0.148 0.000 0.967 173 T CB 1.538 70.566 68.868 0.268 0.000 0.960 173 T HN 1.115 nan 8.240 nan 0.000 0.441 174 A N 3.152 126.031 122.820 0.097 0.000 2.252 174 A HA 0.636 4.957 4.320 0.001 0.000 0.309 174 A C -0.179 177.449 177.584 0.072 0.000 1.285 174 A CA -0.529 51.563 52.037 0.092 0.000 0.900 174 A CB 0.204 19.263 19.000 0.098 0.000 1.157 174 A HN 0.687 nan 8.150 nan 0.000 0.536 175 V N 5.612 125.562 119.914 0.060 0.000 2.328 175 V HA 0.390 4.511 4.120 0.001 0.000 0.278 175 V C 0.184 176.293 176.094 0.025 0.000 1.021 175 V CA -0.144 62.175 62.300 0.032 0.000 0.838 175 V CB 0.285 32.116 31.823 0.014 0.000 0.999 175 V HN 0.803 nan 8.190 nan 0.000 0.447 176 I N 1.832 122.409 120.570 0.011 0.000 2.863 176 I HA 0.968 5.139 4.170 0.001 0.000 0.311 176 I C 0.315 176.422 176.117 -0.017 0.000 1.026 176 I CA -1.076 60.231 61.300 0.012 0.000 1.077 176 I CB 2.048 40.062 38.000 0.022 0.000 1.262 176 I HN 0.493 nan 8.210 nan 0.000 0.461 177 A N 3.241 126.053 122.820 -0.014 0.000 2.350 177 A HA 0.387 4.707 4.320 0.001 0.000 0.293 177 A C 0.005 177.545 177.584 -0.072 0.000 1.231 177 A CA -0.339 51.654 52.037 -0.073 0.000 0.883 177 A CB -0.142 18.829 19.000 -0.047 0.000 1.133 177 A HN 0.761 nan 8.150 nan 0.000 0.533 178 E N 1.031 121.153 120.200 -0.131 0.000 2.302 178 E HA 0.412 4.763 4.350 0.001 0.000 0.255 178 E C -0.732 175.717 176.600 -0.252 0.000 1.099 178 E CA -0.383 55.971 56.400 -0.077 0.000 0.929 178 E CB 0.878 30.538 29.700 -0.067 0.000 1.203 178 E HN 0.748 nan 8.360 nan 0.000 0.459 179 H N -0.819 118.238 119.070 -0.022 0.000 2.924 179 H HA 0.556 5.112 4.556 0.001 0.000 0.333 179 H C -0.135 175.132 175.328 -0.101 0.000 0.979 179 H CA -0.512 55.534 56.048 -0.004 0.000 1.326 179 H CB 1.708 31.496 29.762 0.044 0.000 1.600 179 H HN 0.702 nan 8.280 nan 0.000 0.520 180 G N 0.471 109.233 108.800 -0.064 0.000 2.428 180 G HA2 0.326 4.286 3.960 0.001 0.000 0.304 180 G HA3 0.326 4.286 3.960 0.001 0.000 0.304 180 G C 0.171 174.979 174.900 -0.153 0.000 1.303 180 G CA 0.110 45.041 45.100 -0.283 0.000 0.825 180 G HN 0.456 nan 8.290 nan 0.000 0.484 181 E N -1.736 118.378 120.200 -0.143 0.000 2.190 181 E HA 0.609 4.959 4.350 0.001 0.000 0.191 181 E C 1.649 178.246 176.600 -0.005 0.000 0.978 181 E CA 1.271 57.668 56.400 -0.005 0.000 0.839 181 E CB -0.586 29.113 29.700 -0.003 0.000 0.787 181 E HN 2.042 nan 8.360 nan 0.000 0.473 182 L N 1.316 122.519 121.223 -0.034 0.000 2.292 182 L HA 0.648 4.989 4.340 0.001 0.000 0.284 182 L C 0.447 177.300 176.870 -0.028 0.000 1.065 182 L CA -0.410 54.413 54.840 -0.028 0.000 0.806 182 L CB 0.525 42.562 42.059 -0.036 0.000 1.175 182 L HN 0.466 nan 8.230 nan 0.000 0.431 183 E N 2.289 122.477 120.200 -0.020 0.000 2.383 183 E HA 0.084 4.435 4.350 0.001 0.000 0.257 183 E C 0.520 177.101 176.600 -0.031 0.000 1.079 183 E CA -0.279 56.109 56.400 -0.020 0.000 0.934 183 E CB 0.357 30.050 29.700 -0.012 0.000 0.978 183 E HN 0.688 nan 8.360 nan 0.000 0.462 184 R N 3.427 123.907 120.500 -0.034 0.000 2.161 184 R HA 0.194 4.534 4.340 0.001 0.000 0.213 184 R C 0.362 176.646 176.300 -0.027 0.000 1.055 184 R CA 0.567 56.644 56.100 -0.038 0.000 0.996 184 R CB 0.213 30.479 30.300 -0.056 0.000 0.901 184 R HN 0.531 nan 8.270 nan 0.000 0.456 185 I N 0.041 120.603 120.570 -0.014 0.000 2.478 185 I HA 0.407 4.578 4.170 0.001 0.000 0.287 185 I C -0.074 176.045 176.117 0.002 0.000 1.042 185 I CA -0.488 60.807 61.300 -0.008 0.000 1.067 185 I CB 2.258 40.300 38.000 0.069 0.000 1.233 185 I HN 0.215 nan 8.210 nan 0.000 0.431 186 G N 6.709 115.390 108.800 -0.198 0.000 2.440 186 G HA2 -0.018 3.942 3.960 0.001 0.000 0.684 186 G HA3 -0.018 3.942 3.960 0.001 0.000 0.684 186 G C -3.337 171.450 174.900 -0.187 0.000 1.309 186 G CA -1.071 43.894 45.100 -0.226 0.000 0.931 186 G HN 0.374 nan 8.290 nan 0.000 0.612 187 P HA 0.672 nan 4.420 nan 0.000 0.286 187 P C -0.679 176.429 177.300 -0.320 0.000 1.293 187 P CA -0.242 62.808 63.100 -0.083 0.000 0.770 187 P CB 0.571 32.246 31.700 -0.041 0.000 1.206 188 F N -1.370 118.434 119.950 -0.243 0.000 2.577 188 F HA 0.433 4.960 4.527 0.001 0.000 0.318 188 F C 0.237 175.695 175.800 -0.572 0.000 1.065 188 F CA -0.768 56.940 58.000 -0.487 0.000 0.929 188 F CB 2.126 40.672 39.000 -0.758 0.000 1.237 188 F HN 0.088 nan 8.300 nan 0.000 0.468 189 V N -0.276 119.355 119.914 -0.471 0.000 2.680 189 V HA 0.705 4.826 4.120 0.001 0.000 0.309 189 V C -1.303 174.405 176.094 -0.643 0.000 1.052 189 V CA -0.951 61.096 62.300 -0.421 0.000 0.908 189 V CB 1.756 33.494 31.823 -0.142 0.000 1.001 189 V HN 0.560 nan 8.190 nan 0.000 0.431 190 F N 1.462 121.344 119.950 -0.114 0.000 2.579 190 F HA 0.989 5.516 4.527 0.001 0.000 0.324 190 F C 0.753 176.279 175.800 -0.457 0.000 1.058 190 F CA -0.338 57.504 58.000 -0.265 0.000 0.944 190 F CB 2.552 41.452 39.000 -0.166 0.000 1.245 190 F HN 0.985 nan 8.300 nan 0.000 0.477 191 G N -0.000 108.444 108.800 -0.593 0.000 2.719 191 G HA2 0.607 4.568 3.960 0.001 0.000 0.298 191 G HA3 0.607 4.568 3.960 0.001 0.000 0.298 191 G C -1.785 172.524 174.900 -0.985 0.000 1.411 191 G CA -0.743 43.432 45.100 -1.542 0.000 0.991 191 G HN 0.557 nan 8.290 nan 0.000 0.509 192 T N 0.772 114.946 114.554 -0.634 0.000 2.952 192 T HA 0.573 4.923 4.350 0.001 0.000 0.305 192 T C -1.849 172.947 174.700 0.158 0.000 1.064 192 T CA -0.505 61.536 62.100 -0.097 0.000 1.008 192 T CB 2.127 70.969 68.868 -0.043 0.000 1.078 192 T HN 0.531 nan 8.240 nan 0.000 0.459 193 D N 1.319 121.933 120.400 0.357 0.000 2.319 193 D HA 0.331 4.971 4.640 0.001 0.000 0.237 193 D C 1.181 177.557 176.300 0.126 0.000 1.353 193 D CA -0.437 53.754 54.000 0.319 0.000 0.992 193 D CB 0.691 41.814 40.800 0.539 0.000 1.368 193 D HN 0.658 nan 8.370 nan 0.000 0.564 194 G N 2.214 111.041 108.800 0.045 0.000 2.559 194 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 194 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 194 G C 1.399 176.240 174.900 -0.097 0.000 1.126 194 G CA 0.211 45.288 45.100 -0.039 0.000 0.778 194 G HN 0.419 nan 8.290 nan 0.000 0.543 195 R N -0.067 120.393 120.500 -0.067 0.000 2.193 195 R HA -0.041 4.299 4.340 0.001 0.000 0.229 195 R C 2.665 178.807 176.300 -0.263 0.000 1.110 195 R CA 0.830 56.875 56.100 -0.091 0.000 0.988 195 R CB -0.217 30.083 30.300 -0.001 0.000 0.871 195 R HN 0.319 nan 8.270 nan 0.000 0.458 196 G N 0.308 108.753 108.800 -0.591 0.000 2.744 196 G HA2 -0.088 3.872 3.960 0.001 0.000 0.211 196 G HA3 -0.088 3.872 3.960 0.001 0.000 0.211 196 G C 1.454 175.857 174.900 -0.828 0.000 1.143 196 G CA 0.488 44.707 45.100 -1.468 0.000 0.788 196 G HN 0.333 nan 8.290 nan 0.000 0.534 197 A N 2.195 124.769 122.820 -0.410 0.000 1.896 197 A HA -0.124 4.197 4.320 0.001 0.000 0.220 197 A C 0.684 178.192 177.584 -0.125 0.000 1.206 197 A CA 2.124 54.037 52.037 -0.206 0.000 0.647 197 A CB -1.329 17.598 19.000 -0.121 0.000 0.828 197 A HN 0.386 nan 8.150 nan 0.000 0.455 198 P HA -0.033 nan 4.420 nan 0.000 0.230 198 P C 0.437 177.825 177.300 0.147 0.000 1.158 198 P CA 0.844 63.961 63.100 0.028 0.000 0.769 198 P CB -0.115 31.596 31.700 0.019 0.000 0.807 199 N N -0.979 117.738 118.700 0.028 0.000 2.353 199 N HA 0.085 4.826 4.740 0.001 0.000 0.185 199 N C -0.069 175.445 175.510 0.006 0.000 1.098 199 N CA 0.397 53.487 53.050 0.067 0.000 0.872 199 N CB 0.232 38.775 38.487 0.094 0.000 0.970 199 N HN 0.104 nan 8.380 nan 0.000 0.467 200 L N 0.872 122.112 121.223 0.028 0.000 2.680 200 L HA 0.512 4.853 4.340 0.001 0.000 0.260 200 L C -1.651 175.235 176.870 0.026 0.000 0.975 200 L CA -0.354 54.514 54.840 0.046 0.000 0.920 200 L CB 1.132 43.281 42.059 0.150 0.000 1.234 200 L HN -0.075 nan 8.230 nan 0.000 0.429 201 I N 3.583 124.165 120.570 0.021 0.000 2.785 201 I HA 0.490 4.661 4.170 0.001 0.000 0.293 201 I C -1.488 174.591 176.117 -0.064 0.000 1.446 201 I CA -0.542 60.747 61.300 -0.019 0.000 1.028 201 I CB 2.279 40.300 38.000 0.035 0.000 1.349 201 I HN 0.143 nan 8.210 nan 0.000 0.438 202 V N 8.203 128.005 119.914 -0.188 0.000 2.294 202 V HA 0.315 4.435 4.120 0.001 0.000 0.272 202 V C 0.872 176.875 176.094 -0.152 0.000 1.027 202 V CA -0.362 61.800 62.300 -0.229 0.000 0.823 202 V CB 0.859 32.383 31.823 -0.498 0.000 1.030 202 V HN 0.778 nan 8.190 nan 0.000 0.457 203 K N 3.054 123.406 120.400 -0.079 0.000 2.025 203 K HA 0.095 4.416 4.320 0.001 0.000 0.207 203 K C 0.956 177.507 176.600 -0.082 0.000 1.049 203 K CA 1.405 57.654 56.287 -0.064 0.000 0.933 203 K CB 0.143 32.621 32.500 -0.037 0.000 0.714 203 K HN 0.703 nan 8.250 nan 0.000 0.438 204 A N -0.434 122.333 122.820 -0.088 0.000 2.312 204 A HA 0.566 4.887 4.320 0.001 0.000 0.328 204 A C 0.655 178.160 177.584 -0.131 0.000 1.158 204 A CA 0.163 52.143 52.037 -0.095 0.000 0.821 204 A CB 1.268 20.227 19.000 -0.068 0.000 1.170 204 A HN 0.410 nan 8.150 nan 0.000 0.490 205 G N 0.131 108.843 108.800 -0.147 0.000 2.336 205 G HA2 -0.116 3.845 3.960 0.001 0.000 0.194 205 G HA3 -0.116 3.845 3.960 0.001 0.000 0.194 205 G C 0.219 174.962 174.900 -0.262 0.000 0.999 205 G CA 0.206 45.200 45.100 -0.178 0.000 0.669 205 G HN 0.635 nan 8.290 nan 0.000 0.482 206 L N -1.290 119.765 121.223 -0.280 0.000 2.798 206 L HA 0.668 5.008 4.340 0.001 0.000 0.230 206 L C 1.434 178.011 176.870 -0.489 0.000 1.868 206 L CA -0.770 53.792 54.840 -0.462 0.000 2.126 206 L CB 0.270 42.199 42.059 -0.216 0.000 2.569 206 L HN -0.018 nan 8.230 nan 0.000 0.592 207 F N -0.392 119.540 119.950 -0.029 0.000 2.619 207 F HA 0.087 4.615 4.527 0.001 0.000 0.293 207 F C 2.299 178.083 175.800 -0.026 0.000 1.119 207 F CA 0.066 58.052 58.000 -0.024 0.000 1.445 207 F CB -0.230 38.758 39.000 -0.020 0.000 1.119 207 F HN 0.268 nan 8.300 nan 0.000 0.573 208 R N 1.180 121.737 120.500 0.095 0.000 2.062 208 R HA -0.011 4.330 4.340 0.001 0.000 0.229 208 R C -0.115 176.188 176.300 0.005 0.000 1.128 208 R CA 1.487 57.613 56.100 0.042 0.000 0.960 208 R CB -0.219 30.092 30.300 0.017 0.000 0.855 208 R HN -0.027 nan 8.270 nan 0.000 0.432 209 E N 0.963 121.145 120.200 -0.030 0.000 2.675 209 E HA 0.298 4.648 4.350 0.001 0.000 0.236 209 E C -2.529 174.027 176.600 -0.074 0.000 1.059 209 E CA -2.227 54.147 56.400 -0.044 0.000 0.775 209 E CB 1.513 31.185 29.700 -0.046 0.000 1.356 209 E HN 0.185 nan 8.360 nan 0.000 0.403 210 P HA -0.026 nan 4.420 nan 0.000 0.268 210 P C 0.041 177.295 177.300 -0.076 0.000 1.208 210 P CA -0.013 63.027 63.100 -0.100 0.000 0.777 210 P CB 0.792 32.450 31.700 -0.071 0.000 0.875 211 K N 1.046 121.395 120.400 -0.084 0.000 2.485 211 K HA 0.263 4.583 4.320 0.001 0.000 0.277 211 K C 0.586 177.162 176.600 -0.040 0.000 0.990 211 K CA 0.505 56.755 56.287 -0.061 0.000 0.994 211 K CB 0.043 32.506 32.500 -0.063 0.000 0.906 211 K HN 0.612 nan 8.250 nan 0.000 0.488 212 S N 0.089 115.772 115.700 -0.027 0.000 2.720 212 S HA 0.507 4.978 4.470 0.001 0.000 0.287 212 S C 0.676 175.272 174.600 -0.007 0.000 1.168 212 S CA -0.463 57.727 58.200 -0.017 0.000 0.832 212 S CB 1.445 64.635 63.200 -0.017 0.000 1.166 212 S HN 0.515 nan 8.310 nan 0.000 0.493 213 A N 0.596 123.414 122.820 -0.003 0.000 1.908 213 A HA -0.094 4.227 4.320 0.001 0.000 0.218 213 A C 1.678 179.269 177.584 0.010 0.000 1.181 213 A CA 2.382 54.422 52.037 0.005 0.000 0.627 213 A CB -1.414 17.588 19.000 0.004 0.000 0.818 213 A HN 0.915 nan 8.150 nan 0.000 0.445 214 D N -0.399 120.004 120.400 0.004 0.000 2.183 214 D HA -0.116 4.525 4.640 0.001 0.000 0.203 214 D C 2.277 178.589 176.300 0.020 0.000 0.969 214 D CA 1.592 55.596 54.000 0.007 0.000 0.842 214 D CB -0.041 40.753 40.800 -0.010 0.000 0.957 214 D HN 0.491 nan 8.370 nan 0.000 0.484 215 S N -0.580 115.127 115.700 0.012 0.000 2.447 215 S HA -0.016 4.455 4.470 0.001 0.000 0.233 215 S C 1.954 176.585 174.600 0.052 0.000 1.006 215 S CA 0.800 59.013 58.200 0.022 0.000 0.957 215 S CB -0.177 63.018 63.200 -0.009 0.000 0.773 215 S HN 0.251 nan 8.310 nan 0.000 0.507 216 A N 1.106 123.955 122.820 0.049 0.000 2.218 216 A HA 0.300 4.620 4.320 0.001 0.000 0.209 216 A C 1.121 178.763 177.584 0.096 0.000 1.168 216 A CA -0.379 51.703 52.037 0.075 0.000 0.804 216 A CB -0.177 18.854 19.000 0.051 0.000 0.834 216 A HN 0.449 nan 8.150 nan 0.000 0.482 217 R N 1.500 122.051 120.500 0.086 0.000 2.389 217 R HA 0.222 4.563 4.340 0.001 0.000 0.295 217 R C -0.641 175.729 176.300 0.117 0.000 1.075 217 R CA -0.053 56.099 56.100 0.087 0.000 1.005 217 R CB 0.565 30.905 30.300 0.067 0.000 0.987 217 R HN 0.506 nan 8.270 nan 0.000 0.452 218 E N 3.695 123.937 120.200 0.070 0.000 2.354 218 E HA 0.053 4.404 4.350 0.001 0.000 0.269 218 E C -0.231 176.387 176.600 0.029 0.000 1.036 218 E CA -0.053 56.334 56.400 -0.023 0.000 0.876 218 E CB 0.732 30.393 29.700 -0.064 0.000 1.009 218 E HN 0.557 nan 8.360 nan 0.000 0.416 219 H N 0.534 119.552 119.070 -0.087 0.000 2.895 219 H HA 0.418 4.975 4.556 0.001 0.000 0.373 219 H C -1.071 174.201 175.328 -0.093 0.000 1.174 219 H CA -1.033 54.970 56.048 -0.075 0.000 1.144 219 H CB 1.422 31.144 29.762 -0.067 0.000 1.793 219 H HN 0.504 nan 8.280 nan 0.000 0.551 220 E N 1.839 122.038 120.200 -0.002 0.000 2.191 220 E HA 0.136 4.487 4.350 0.001 0.000 0.278 220 E C -0.758 175.867 176.600 0.042 0.000 0.972 220 E CA -0.680 55.698 56.400 -0.037 0.000 0.804 220 E CB 1.246 30.934 29.700 -0.019 0.000 1.110 220 E HN 0.724 nan 8.360 nan 0.000 0.394 221 D N 2.763 123.182 120.400 0.030 0.000 2.539 221 D HA 0.207 4.847 4.640 0.001 0.000 0.276 221 D C 0.762 177.093 176.300 0.052 0.000 1.206 221 D CA -0.165 53.879 54.000 0.074 0.000 1.081 221 D CB 0.355 41.220 40.800 0.108 0.000 1.142 221 D HN 0.360 nan 8.370 nan 0.000 0.595 222 A N -0.623 122.234 122.820 0.062 0.000 2.070 222 A HA -0.072 4.248 4.320 0.001 0.000 0.220 222 A C 1.845 179.457 177.584 0.047 0.000 1.159 222 A CA 1.466 53.534 52.037 0.051 0.000 0.656 222 A CB -0.648 18.386 19.000 0.057 0.000 0.800 222 A HN 0.417 nan 8.150 nan 0.000 0.453 223 S N -1.861 113.867 115.700 0.047 0.000 2.557 223 S HA 0.399 4.870 4.470 0.001 0.000 0.223 223 S C 1.267 175.886 174.600 0.031 0.000 0.969 223 S CA 0.558 58.784 58.200 0.043 0.000 0.927 223 S CB 0.319 63.540 63.200 0.035 0.000 0.806 223 S HN 1.557 nan 8.310 nan 0.000 0.489 224 G N 2.463 111.273 108.800 0.017 0.000 2.148 224 G HA2 -0.228 3.733 3.960 0.001 0.000 0.254 224 G HA3 -0.228 3.733 3.960 0.001 0.000 0.254 224 G C -0.244 174.629 174.900 -0.046 0.000 0.981 224 G CA -0.400 44.700 45.100 0.001 0.000 0.670 224 G HN 0.456 nan 8.290 nan 0.000 0.528 225 N N -0.088 118.572 118.700 -0.067 0.000 2.499 225 N HA 0.489 5.229 4.740 0.001 0.000 0.281 225 N C 0.096 175.518 175.510 -0.147 0.000 1.098 225 N CA -0.021 52.958 53.050 -0.119 0.000 0.979 225 N CB 1.987 40.412 38.487 -0.103 0.000 1.121 225 N HN 0.111 nan 8.380 nan 0.000 0.466 226 V N 2.573 122.356 119.914 -0.218 0.000 2.581 226 V HA 0.622 4.743 4.120 0.001 0.000 0.303 226 V C 0.374 176.083 176.094 -0.642 0.000 1.041 226 V CA -0.654 61.405 62.300 -0.401 0.000 0.907 226 V CB 1.656 33.245 31.823 -0.389 0.000 0.994 226 V HN 0.798 nan 8.190 nan 0.000 0.442 227 R N 1.672 121.724 120.500 -0.746 0.000 2.762 227 R HA 0.789 5.129 4.340 0.001 0.000 0.271 227 R C -1.004 175.017 176.300 -0.465 0.000 1.038 227 R CA -0.614 55.117 56.100 -0.615 0.000 0.906 227 R CB 1.930 32.101 30.300 -0.215 0.000 1.259 227 R HN 0.651 nan 8.270 nan 0.000 0.457 228 T N -2.754 111.811 114.554 0.018 0.000 2.888 228 T HA 0.300 4.651 4.350 0.001 0.000 0.288 228 T C -0.059 174.784 174.700 0.238 0.000 1.063 228 T CA -0.706 61.506 62.100 0.186 0.000 1.010 228 T CB 1.737 70.789 68.868 0.307 0.000 1.214 228 T HN 0.481 nan 8.240 nan 0.000 0.533 229 D N 0.201 120.715 120.400 0.190 0.000 2.350 229 D HA 0.011 4.652 4.640 0.001 0.000 0.216 229 D C 1.442 177.761 176.300 0.031 0.000 0.968 229 D CA 0.796 54.858 54.000 0.103 0.000 0.894 229 D CB 0.091 40.917 40.800 0.044 0.000 0.909 229 D HN 0.735 nan 8.370 nan 0.000 0.520 230 E N -0.739 119.467 120.200 0.010 0.000 2.502 230 E HA -0.003 4.348 4.350 0.001 0.000 0.194 230 E C 0.007 176.444 176.600 -0.271 0.000 1.062 230 E CA 0.276 56.591 56.400 -0.142 0.000 0.867 230 E CB 0.249 29.837 29.700 -0.186 0.000 0.888 230 E HN 0.425 nan 8.360 nan 0.000 0.510 231 H N -0.707 118.390 119.070 0.046 0.000 2.676 231 H HA 0.283 4.839 4.556 0.001 0.000 0.352 231 H C -0.678 174.669 175.328 0.032 0.000 1.193 231 H CA -1.080 55.014 56.048 0.076 0.000 1.243 231 H CB 1.122 30.971 29.762 0.146 0.000 1.751 231 H HN -0.065 nan 8.280 nan 0.000 0.567 232 L N 2.106 123.432 121.223 0.171 0.000 2.499 232 L HA 0.046 4.387 4.340 0.001 0.000 0.273 232 L C -1.053 175.925 176.870 0.180 0.000 1.195 232 L CA 0.187 55.060 54.840 0.056 0.000 0.882 232 L CB -0.308 41.761 42.059 0.017 0.000 1.133 232 L HN 0.547 nan 8.230 nan 0.000 0.483 233 Y N 6.616 126.935 120.300 0.032 0.000 2.335 233 Y HA 0.571 5.121 4.550 0.001 0.000 0.338 233 Y C -0.668 175.288 175.900 0.092 0.000 0.977 233 Y CA -1.198 56.942 58.100 0.067 0.000 1.114 233 Y CB 1.347 39.845 38.460 0.064 0.000 1.182 233 Y HN 0.711 nan 8.280 nan 0.000 0.463 234 M N 7.243 126.524 119.600 -0.532 0.000 2.142 234 M HA 0.343 4.823 4.480 0.001 0.000 0.299 234 M C -1.479 174.422 176.300 -0.665 0.000 0.960 234 M CA -0.560 54.481 55.300 -0.432 0.000 0.920 234 M CB 0.851 33.460 32.600 0.014 0.000 1.541 234 M HN 0.734 nan 8.290 nan 0.000 0.429 235 N N 3.575 121.903 118.700 -0.621 0.000 2.555 235 N HA 0.197 4.937 4.740 0.001 0.000 0.244 235 N C 0.903 176.397 175.510 -0.027 0.000 1.114 235 N CA 0.372 53.273 53.050 -0.249 0.000 0.963 235 N CB 0.963 39.433 38.487 -0.027 0.000 1.276 235 N HN 0.964 nan 8.380 nan 0.000 0.510 236 G N 2.580 111.370 108.800 -0.016 0.000 2.440 236 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 236 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 236 G C 1.386 176.336 174.900 0.083 0.000 1.154 236 G CA 1.028 46.154 45.100 0.043 0.000 0.767 236 G HN 0.634 nan 8.290 nan 0.000 0.552 237 A N 0.553 123.419 122.820 0.077 0.000 1.883 237 A HA -0.066 4.254 4.320 0.001 0.000 0.217 237 A C 2.277 179.931 177.584 0.117 0.000 1.186 237 A CA 2.037 54.130 52.037 0.094 0.000 0.624 237 A CB -0.324 18.727 19.000 0.085 0.000 0.822 237 A HN 0.315 nan 8.150 nan 0.000 0.444 238 E N -0.291 119.993 120.200 0.140 0.000 2.072 238 E HA -0.084 4.267 4.350 0.001 0.000 0.190 238 E C 2.255 178.997 176.600 0.237 0.000 0.982 238 E CA 1.236 57.752 56.400 0.194 0.000 0.803 238 E CB -0.585 29.251 29.700 0.227 0.000 0.755 238 E HN 0.379 nan 8.360 nan 0.000 0.453 239 V N 1.935 121.993 119.914 0.241 0.000 2.407 239 V HA -0.269 3.852 4.120 0.001 0.000 0.248 239 V C 2.542 178.764 176.094 0.213 0.000 1.055 239 V CA 1.972 64.439 62.300 0.278 0.000 1.049 239 V CB -0.526 31.469 31.823 0.286 0.000 0.662 239 V HN 0.279 nan 8.190 nan 0.000 0.455 240 M N 0.307 119.995 119.600 0.147 0.000 2.099 240 M HA -0.124 4.357 4.480 0.001 0.000 0.262 240 M C 2.141 178.440 176.300 -0.001 0.000 1.067 240 M CA 2.248 57.597 55.300 0.082 0.000 1.124 240 M CB -0.308 32.362 32.600 0.117 0.000 1.353 240 M HN 0.276 nan 8.290 nan 0.000 0.410 241 A N 0.390 123.233 122.820 0.038 0.000 1.902 241 A HA -0.184 4.137 4.320 0.001 0.000 0.217 241 A C 1.969 179.520 177.584 -0.056 0.000 1.181 241 A CA 1.719 53.756 52.037 0.001 0.000 0.623 241 A CB -1.339 17.694 19.000 0.055 0.000 0.818 241 A HN 0.768 nan 8.150 nan 0.000 0.443 242 F N 1.685 121.523 119.950 -0.188 0.000 2.095 242 F HA -0.188 4.340 4.527 0.001 0.000 0.298 242 F C 2.329 177.875 175.800 -0.424 0.000 1.104 242 F CA 2.009 59.780 58.000 -0.382 0.000 1.232 242 F CB -0.771 37.737 39.000 -0.820 0.000 0.987 242 F HN 0.171 nan 8.300 nan 0.000 0.475 243 S N 1.272 116.426 115.700 -0.910 0.000 2.356 243 S HA -0.155 4.316 4.470 0.001 0.000 0.223 243 S C 2.107 176.261 174.600 -0.743 0.000 1.032 243 S CA 1.637 59.223 58.200 -1.023 0.000 1.005 243 S CB -0.700 62.206 63.200 -0.491 0.000 0.867 243 S HN 0.449 nan 8.310 nan 0.000 0.449 244 L N 0.849 121.802 121.223 -0.449 0.000 2.141 244 L HA -0.091 4.250 4.340 0.001 0.000 0.209 244 L C 2.640 179.315 176.870 -0.326 0.000 1.094 244 L CA 1.026 55.665 54.840 -0.335 0.000 0.763 244 L CB -0.526 41.405 42.059 -0.214 0.000 0.908 244 L HN 0.328 nan 8.230 nan 0.000 0.437 245 A N -0.602 122.010 122.820 -0.346 0.000 1.874 245 A HA -0.098 4.222 4.320 0.001 0.000 0.214 245 A C 2.205 179.582 177.584 -0.345 0.000 1.189 245 A CA 1.103 52.978 52.037 -0.270 0.000 0.615 245 A CB -0.101 18.790 19.000 -0.182 0.000 0.830 245 A HN 0.283 nan 8.150 nan 0.000 0.443 246 E N -0.421 119.418 120.200 -0.601 0.000 2.166 246 E HA 0.028 4.378 4.350 0.001 0.000 0.192 246 E C 2.191 178.450 176.600 -0.568 0.000 0.967 246 E CA 0.872 56.859 56.400 -0.688 0.000 0.840 246 E CB -0.527 28.337 29.700 -1.394 0.000 0.795 246 E HN 0.316 nan 8.360 nan 0.000 0.470 247 V N 2.247 121.754 119.914 -0.678 0.000 2.343 247 V HA -0.168 3.953 4.120 0.001 0.000 0.247 247 V C -0.767 175.176 176.094 -0.252 0.000 1.051 247 V CA 1.939 63.944 62.300 -0.492 0.000 1.036 247 V CB -1.482 29.857 31.823 -0.806 0.000 0.654 247 V HN 0.154 nan 8.190 nan 0.000 0.451 248 P HA -0.092 nan 4.420 nan 0.000 0.216 248 P C 1.726 178.974 177.300 -0.085 0.000 1.153 248 P CA 1.254 64.264 63.100 -0.150 0.000 0.844 248 P CB -0.086 31.513 31.700 -0.168 0.000 0.787 249 R N -0.209 120.238 120.500 -0.088 0.000 2.096 249 R HA -0.133 4.208 4.340 0.001 0.000 0.240 249 R C 2.311 178.637 176.300 0.044 0.000 1.139 249 R CA 1.799 57.889 56.100 -0.017 0.000 0.952 249 R CB -1.212 29.085 30.300 -0.005 0.000 0.854 249 R HN 0.136 nan 8.270 nan 0.000 0.436 250 A N 1.122 123.989 122.820 0.078 0.000 1.883 250 A HA -0.167 4.153 4.320 0.001 0.000 0.217 250 A C 2.386 180.022 177.584 0.087 0.000 1.186 250 A CA 1.836 53.971 52.037 0.164 0.000 0.624 250 A CB -0.787 18.398 19.000 0.309 0.000 0.822 250 A HN 0.437 nan 8.150 nan 0.000 0.444 251 A N 0.032 122.887 122.820 0.059 0.000 1.883 251 A HA -0.218 4.102 4.320 0.001 0.000 0.217 251 A C 1.805 179.426 177.584 0.061 0.000 1.186 251 A CA 2.040 54.121 52.037 0.075 0.000 0.624 251 A CB -0.701 18.355 19.000 0.094 0.000 0.822 251 A HN 0.478 nan 8.150 nan 0.000 0.444 252 D N -0.847 119.575 120.400 0.037 0.000 2.092 252 D HA -0.171 4.470 4.640 0.001 0.000 0.193 252 D C 2.079 178.397 176.300 0.029 0.000 0.994 252 D CA 1.567 55.584 54.000 0.028 0.000 0.828 252 D CB -0.404 40.402 40.800 0.011 0.000 0.963 252 D HN 0.519 nan 8.370 nan 0.000 0.450 253 R N 0.107 120.629 120.500 0.035 0.000 2.103 253 R HA -0.166 4.175 4.340 0.001 0.000 0.242 253 R C 2.243 178.552 176.300 0.015 0.000 1.142 253 R CA 0.988 57.108 56.100 0.034 0.000 0.960 253 R CB -0.429 29.906 30.300 0.058 0.000 0.858 253 R HN 0.128 nan 8.270 nan 0.000 0.439 254 L N 0.886 122.113 121.223 0.007 0.000 2.017 254 L HA -0.120 4.220 4.340 0.001 0.000 0.208 254 L C 1.980 178.834 176.870 -0.026 0.000 1.073 254 L CA 1.684 56.506 54.840 -0.029 0.000 0.745 254 L CB -0.522 41.508 42.059 -0.049 0.000 0.894 254 L HN 0.268 nan 8.230 nan 0.000 0.432 255 L N -0.661 120.561 121.223 -0.002 0.000 2.046 255 L HA -0.205 4.135 4.340 0.001 0.000 0.208 255 L C 2.683 179.553 176.870 -0.001 0.000 1.077 255 L CA 1.272 56.112 54.840 0.000 0.000 0.747 255 L CB -1.016 41.061 42.059 0.030 0.000 0.896 255 L HN 0.391 nan 8.230 nan 0.000 0.432 256 A N 0.110 122.934 122.820 0.006 0.000 1.865 256 A HA -0.252 4.069 4.320 0.001 0.000 0.217 256 A C 2.216 179.801 177.584 0.002 0.000 1.191 256 A CA 1.868 53.909 52.037 0.007 0.000 0.623 256 A CB -0.833 18.174 19.000 0.012 0.000 0.826 256 A HN 0.325 nan 8.150 nan 0.000 0.444 257 L N -0.185 121.037 121.223 -0.002 0.000 2.043 257 L HA -0.122 4.218 4.340 0.001 0.000 0.212 257 L C 2.478 179.341 176.870 -0.012 0.000 1.075 257 L CA 2.423 57.260 54.840 -0.006 0.000 0.752 257 L CB -0.701 41.350 42.059 -0.013 0.000 0.891 257 L HN 0.339 nan 8.230 nan 0.000 0.432 258 A N -1.151 121.656 122.820 -0.023 0.000 2.208 258 A HA 0.337 4.658 4.320 0.001 0.000 0.209 258 A C 1.686 179.259 177.584 -0.018 0.000 1.161 258 A CA 0.655 52.675 52.037 -0.029 0.000 0.782 258 A CB -1.027 17.943 19.000 -0.050 0.000 0.816 258 A HN 0.904 nan 8.150 nan 0.000 0.477 259 G N -0.441 108.353 108.800 -0.010 0.000 2.249 259 G HA2 -0.256 3.704 3.960 0.001 0.000 0.273 259 G HA3 -0.256 3.704 3.960 0.001 0.000 0.273 259 G C -0.098 174.798 174.900 -0.007 0.000 1.036 259 G CA 0.680 45.776 45.100 -0.005 0.000 0.824 259 G HN 0.742 nan 8.290 nan 0.000 0.504 260 E N 0.868 121.062 120.200 -0.010 0.000 2.145 260 E HA 0.560 4.910 4.350 0.001 0.000 0.270 260 E C -1.966 174.634 176.600 0.000 0.000 0.906 260 E CA -2.334 54.058 56.400 -0.013 0.000 0.761 260 E CB 1.727 31.408 29.700 -0.032 0.000 1.116 260 E HN 0.156 nan 8.360 nan 0.000 0.408 261 P HA 0.039 nan 4.420 nan 0.000 0.271 261 P C 0.160 177.481 177.300 0.036 0.000 1.216 261 P CA -0.107 63.005 63.100 0.019 0.000 0.771 261 P CB 1.217 32.926 31.700 0.017 0.000 0.864 262 R N 2.453 122.990 120.500 0.062 0.000 2.154 262 R HA -0.234 4.106 4.340 0.001 0.000 0.248 262 R C 1.283 177.668 176.300 0.142 0.000 1.155 262 R CA 2.004 58.182 56.100 0.129 0.000 0.979 262 R CB -0.145 30.225 30.300 0.117 0.000 0.869 262 R HN 0.425 nan 8.270 nan 0.000 0.452 263 E N -0.073 120.178 120.200 0.084 0.000 2.268 263 E HA -0.092 4.259 4.350 0.001 0.000 0.195 263 E C 1.298 177.929 176.600 0.053 0.000 0.995 263 E CA 0.915 57.361 56.400 0.076 0.000 0.836 263 E CB -0.043 29.688 29.700 0.051 0.000 0.763 263 E HN 0.376 nan 8.360 nan 0.000 0.491 264 N N 0.112 118.827 118.700 0.024 0.000 2.494 264 N HA -0.030 4.710 4.740 0.001 0.000 0.182 264 N C -0.217 175.262 175.510 -0.051 0.000 1.076 264 N CA 0.408 53.454 53.050 -0.007 0.000 0.908 264 N CB 0.154 38.632 38.487 -0.015 0.000 0.967 264 N HN 0.115 nan 8.380 nan 0.000 0.449 265 I N 1.619 122.135 120.570 -0.091 0.000 2.452 265 I HA -0.003 4.167 4.170 0.001 0.000 0.287 265 I C 0.935 176.942 176.117 -0.183 0.000 1.079 265 I CA -0.060 61.081 61.300 -0.265 0.000 1.387 265 I CB 0.650 38.236 38.000 -0.689 0.000 1.404 265 I HN -0.043 nan 8.210 nan 0.000 0.522 266 D N 4.053 124.359 120.400 -0.157 0.000 2.162 266 D HA -0.030 4.610 4.640 0.001 0.000 0.203 266 D C 0.397 176.650 176.300 -0.078 0.000 0.967 266 D CA 1.086 55.045 54.000 -0.068 0.000 0.840 266 D CB 0.514 41.290 40.800 -0.040 0.000 0.972 266 D HN 0.477 nan 8.370 nan 0.000 0.482 267 C N 0.268 119.455 119.300 -0.187 0.000 2.701 267 C HA 0.466 4.927 4.460 0.001 0.000 0.336 267 C C -1.470 173.356 174.990 -0.273 0.000 1.123 267 C CA -0.925 58.015 59.018 -0.129 0.000 1.326 267 C CB -0.038 27.639 27.740 -0.105 0.000 1.833 267 C HN -0.002 nan 8.230 nan 0.000 0.473 268 F N 5.177 125.058 119.950 -0.116 0.000 2.313 268 F HA 0.428 4.956 4.527 0.001 0.000 0.369 268 F C 0.345 175.965 175.800 -0.300 0.000 1.109 268 F CA -0.495 57.413 58.000 -0.154 0.000 1.132 268 F CB 1.236 40.186 39.000 -0.083 0.000 1.291 268 F HN 0.280 nan 8.300 nan 0.000 0.496 269 V N 5.667 125.514 119.914 -0.111 0.000 2.318 269 V HA 0.301 4.422 4.120 0.001 0.000 0.271 269 V C -0.087 175.950 176.094 -0.096 0.000 1.030 269 V CA -0.536 61.672 62.300 -0.154 0.000 0.844 269 V CB 0.669 32.421 31.823 -0.119 0.000 1.015 269 V HN 0.428 nan 8.190 nan 0.000 0.460 270 L N 3.327 124.450 121.223 -0.167 0.000 2.344 270 L HA 0.503 4.843 4.340 0.001 0.000 0.272 270 L C 0.294 177.182 176.870 0.031 0.000 1.035 270 L CA -0.669 54.192 54.840 0.035 0.000 0.807 270 L CB 0.863 42.945 42.059 0.039 0.000 1.237 270 L HN 0.733 nan 8.230 nan 0.000 0.442 271 H N 2.637 121.677 119.070 -0.051 0.000 3.167 271 H HA -0.034 4.522 4.556 0.001 0.000 0.306 271 H C -0.418 174.806 175.328 -0.174 0.000 0.965 271 H CA 0.455 56.329 56.048 -0.289 0.000 1.408 271 H CB 0.509 29.784 29.762 -0.811 0.000 1.406 271 H HN 0.336 nan 8.280 nan 0.000 0.576 272 Q N 5.227 124.677 119.800 -0.584 0.000 3.181 272 Q HA 0.190 4.531 4.340 0.001 0.000 0.293 272 Q C 1.158 176.806 176.000 -0.586 0.000 1.406 272 Q CA 0.370 55.921 55.803 -0.420 0.000 1.026 272 Q CB 0.473 29.083 28.738 -0.213 0.000 1.630 272 Q HN 0.827 nan 8.270 nan 0.000 0.553 273 A N 2.847 125.235 122.820 -0.720 0.000 1.858 273 A HA -0.159 4.161 4.320 0.001 0.000 0.216 273 A C 0.770 178.228 177.584 -0.209 0.000 1.190 273 A CA 1.978 53.739 52.037 -0.460 0.000 0.617 273 A CB -0.108 18.819 19.000 -0.122 0.000 0.827 273 A HN 0.775 nan 8.150 nan 0.000 0.443 274 N N -5.435 113.199 118.700 -0.109 0.000 4.173 274 N HA 0.140 4.880 4.740 0.001 0.000 0.218 274 N C -0.215 175.310 175.510 0.025 0.000 1.312 274 N CA -0.062 52.959 53.050 -0.049 0.000 0.834 274 N CB 0.362 38.827 38.487 -0.036 0.000 1.467 274 N HN 0.049 nan 8.380 nan 0.000 0.468 275 R N -0.789 119.737 120.500 0.044 0.000 2.075 275 R HA 0.022 4.362 4.340 0.001 0.000 0.232 275 R C 1.297 177.653 176.300 0.094 0.000 1.126 275 R CA 1.444 57.582 56.100 0.063 0.000 0.963 275 R CB -0.397 29.933 30.300 0.050 0.000 0.858 275 R HN 0.548 nan 8.270 nan 0.000 0.435 276 F N 0.832 120.772 119.950 -0.016 0.000 2.095 276 F HA -0.251 4.277 4.527 0.001 0.000 0.298 276 F C 2.272 178.063 175.800 -0.014 0.000 1.104 276 F CA 1.972 59.962 58.000 -0.016 0.000 1.232 276 F CB -0.284 38.710 39.000 -0.010 0.000 0.987 276 F HN 0.040 nan 8.300 nan 0.000 0.475 277 M N 0.333 120.009 119.600 0.127 0.000 2.067 277 M HA -0.178 4.303 4.480 0.001 0.000 0.260 277 M C 1.999 178.297 176.300 -0.003 0.000 1.069 277 M CA 1.882 57.211 55.300 0.048 0.000 1.117 277 M CB -0.848 31.834 32.600 0.136 0.000 1.334 277 M HN 0.246 nan 8.290 nan 0.000 0.407 278 L N -0.403 120.864 121.223 0.072 0.000 2.046 278 L HA -0.248 4.093 4.340 0.001 0.000 0.208 278 L C 2.075 178.935 176.870 -0.017 0.000 1.077 278 L CA 1.267 56.218 54.840 0.184 0.000 0.747 278 L CB -1.079 41.145 42.059 0.274 0.000 0.896 278 L HN 0.286 nan 8.230 nan 0.000 0.432 279 D N 0.196 120.521 120.400 -0.125 0.000 2.104 279 D HA -0.177 4.463 4.640 0.001 0.000 0.194 279 D C 2.242 178.341 176.300 -0.336 0.000 0.994 279 D CA 1.596 55.439 54.000 -0.261 0.000 0.830 279 D CB -0.104 40.559 40.800 -0.228 0.000 0.959 279 D HN 0.309 nan 8.370 nan 0.000 0.452 280 A N 0.390 122.995 122.820 -0.358 0.000 1.940 280 A HA -0.138 4.182 4.320 0.001 0.000 0.219 280 A C 2.403 179.818 177.584 -0.282 0.000 1.176 280 A CA 1.028 52.857 52.037 -0.346 0.000 0.631 280 A CB -0.738 18.038 19.000 -0.374 0.000 0.814 280 A HN 0.224 nan 8.150 nan 0.000 0.446 281 L N -1.414 119.668 121.223 -0.235 0.000 2.072 281 L HA -0.104 4.236 4.340 0.001 0.000 0.205 281 L C 2.774 179.465 176.870 -0.297 0.000 1.079 281 L CA 1.439 56.159 54.840 -0.200 0.000 0.752 281 L CB -0.397 41.623 42.059 -0.065 0.000 0.906 281 L HN 0.448 nan 8.230 nan 0.000 0.436 282 R N 0.560 120.701 120.500 -0.598 0.000 2.083 282 R HA -0.195 4.146 4.340 0.001 0.000 0.237 282 R C 2.284 178.258 176.300 -0.544 0.000 1.137 282 R CA 1.614 57.110 56.100 -1.008 0.000 0.951 282 R CB -0.018 29.324 30.300 -1.596 0.000 0.851 282 R HN 0.279 nan 8.270 nan 0.000 0.434 283 K N 0.354 120.502 120.400 -0.420 0.000 2.025 283 K HA -0.185 4.136 4.320 0.001 0.000 0.207 283 K C 2.208 178.661 176.600 -0.245 0.000 1.049 283 K CA 1.539 57.648 56.287 -0.296 0.000 0.933 283 K CB -0.163 32.186 32.500 -0.253 0.000 0.714 283 K HN 0.139 nan 8.250 nan 0.000 0.438 284 K N 1.084 121.341 120.400 -0.239 0.000 2.057 284 K HA -0.077 4.243 4.320 0.001 0.000 0.207 284 K C 1.941 178.424 176.600 -0.196 0.000 1.049 284 K CA 1.300 57.469 56.287 -0.197 0.000 0.931 284 K CB 0.042 32.426 32.500 -0.193 0.000 0.714 284 K HN 0.037 nan 8.250 nan 0.000 0.440 285 M N 0.681 120.143 119.600 -0.231 0.000 2.619 285 M HA 0.022 4.502 4.480 0.001 0.000 0.251 285 M C -0.269 175.879 176.300 -0.254 0.000 1.106 285 M CA 0.751 55.911 55.300 -0.233 0.000 1.086 285 M CB 0.222 32.673 32.600 -0.247 0.000 1.465 285 M HN 0.013 nan 8.290 nan 0.000 0.506 286 K N 1.146 121.398 120.400 -0.247 0.000 3.150 286 K HA -0.166 4.155 4.320 0.001 0.000 0.267 286 K C -0.896 175.558 176.600 -0.243 0.000 1.028 286 K CA 0.394 56.553 56.287 -0.214 0.000 0.753 286 K CB -2.109 30.300 32.500 -0.152 0.000 1.288 286 K HN 0.396 nan 8.250 nan 0.000 0.473 287 I N 1.533 121.910 120.570 -0.322 0.000 2.392 287 I HA 0.284 4.455 4.170 0.001 0.000 0.295 287 I C -1.665 174.313 176.117 -0.232 0.000 0.985 287 I CA -2.557 58.547 61.300 -0.326 0.000 1.221 287 I CB 1.217 38.963 38.000 -0.423 0.000 1.366 287 I HN -0.072 nan 8.210 nan 0.000 0.467 288 P HA 0.110 nan 4.420 nan 0.000 0.271 288 P C 0.088 177.326 177.300 -0.102 0.000 1.218 288 P CA -0.153 62.880 63.100 -0.110 0.000 0.780 288 P CB 0.847 32.504 31.700 -0.072 0.000 0.901 289 E N 0.805 120.983 120.200 -0.037 0.000 2.130 289 E HA -0.251 4.100 4.350 0.001 0.000 0.196 289 E C 1.733 178.386 176.600 0.088 0.000 0.998 289 E CA 1.270 57.683 56.400 0.021 0.000 0.806 289 E CB -0.333 29.384 29.700 0.027 0.000 0.738 289 E HN 0.667 nan 8.360 nan 0.000 0.459 290 H N 0.264 119.375 119.070 0.068 0.000 2.546 290 H HA 0.073 4.630 4.556 0.001 0.000 0.277 290 H C 0.887 176.275 175.328 0.099 0.000 1.004 290 H CA 0.689 56.779 56.048 0.069 0.000 1.231 290 H CB 0.101 29.889 29.762 0.043 0.000 1.382 290 H HN 0.006 nan 8.280 nan 0.000 0.580 291 K N -0.093 120.127 120.400 -0.300 0.000 2.440 291 K HA 0.120 4.441 4.320 0.001 0.000 0.206 291 K C -0.932 175.779 176.600 0.185 0.000 1.025 291 K CA -0.229 56.018 56.287 -0.067 0.000 1.135 291 K CB 0.493 32.965 32.500 -0.047 0.000 0.856 291 K HN 0.117 nan 8.250 nan 0.000 0.502 292 F N 2.733 122.674 119.950 -0.015 0.000 3.050 292 F HA 0.236 4.763 4.527 0.001 0.000 0.382 292 F C -2.640 173.158 175.800 -0.003 0.000 1.246 292 F CA -2.146 55.859 58.000 0.008 0.000 1.217 292 F CB 1.252 40.222 39.000 -0.050 0.000 1.795 292 F HN -0.130 nan 8.300 nan 0.000 0.622 293 P HA 0.162 nan 4.420 nan 0.000 0.271 293 P C -0.847 176.452 177.300 -0.001 0.000 1.216 293 P CA 0.015 63.116 63.100 0.002 0.000 0.771 293 P CB 1.869 33.535 31.700 -0.057 0.000 0.864 294 V N 5.302 125.246 119.914 0.051 0.000 2.305 294 V HA 0.220 4.340 4.120 0.001 0.000 0.275 294 V C 0.874 176.967 176.094 -0.003 0.000 1.020 294 V CA -0.097 62.224 62.300 0.036 0.000 0.811 294 V CB 0.806 32.675 31.823 0.077 0.000 1.031 294 V HN 0.469 nan 8.190 nan 0.000 0.439 295 L N 5.211 126.415 121.223 -0.032 0.000 3.267 295 L HA 0.281 4.621 4.340 0.001 0.000 0.289 295 L C 1.344 178.190 176.870 -0.039 0.000 1.260 295 L CA 0.058 54.881 54.840 -0.029 0.000 1.034 295 L CB 0.560 42.599 42.059 -0.033 0.000 1.413 295 L HN 0.665 nan 8.230 nan 0.000 0.594 296 M N -1.912 117.650 119.600 -0.063 0.000 2.404 296 M HA 0.159 4.640 4.480 0.001 0.000 0.271 296 M C 1.209 177.445 176.300 -0.106 0.000 1.128 296 M CA 0.563 55.819 55.300 -0.072 0.000 0.982 296 M CB -0.269 32.278 32.600 -0.088 0.000 1.445 296 M HN 0.221 nan 8.290 nan 0.000 0.495 297 E N 1.347 121.443 120.200 -0.174 0.000 2.130 297 E HA -0.228 4.123 4.350 0.001 0.000 0.196 297 E C 0.926 177.281 176.600 -0.408 0.000 0.998 297 E CA 1.624 57.822 56.400 -0.337 0.000 0.806 297 E CB -0.015 29.379 29.700 -0.511 0.000 0.738 297 E HN 0.685 nan 8.360 nan 0.000 0.459 298 H N -1.844 117.214 119.070 -0.020 0.000 2.586 298 H HA 0.140 4.697 4.556 0.001 0.000 0.273 298 H C 1.475 176.787 175.328 -0.026 0.000 0.997 298 H CA 0.790 56.825 56.048 -0.021 0.000 1.177 298 H CB 0.538 30.287 29.762 -0.022 0.000 1.471 298 H HN 0.398 nan 8.280 nan 0.000 0.538 299 C N -2.674 116.648 119.300 0.037 0.000 3.931 299 C HA 0.641 5.101 4.460 0.001 0.000 0.378 299 C C 1.384 176.371 174.990 -0.005 0.000 1.554 299 C CA 0.091 59.117 59.018 0.014 0.000 1.926 299 C CB 0.349 28.090 27.740 0.003 0.000 2.837 299 C HN 0.572 nan 8.230 nan 0.000 0.701 300 G N 2.322 111.104 108.800 -0.030 0.000 2.645 300 G HA2 -0.196 3.765 3.960 0.001 0.000 0.246 300 G HA3 -0.196 3.765 3.960 0.001 0.000 0.246 300 G C -0.482 174.389 174.900 -0.048 0.000 1.322 300 G CA 0.175 45.246 45.100 -0.048 0.000 0.898 300 G HN 0.834 nan 8.290 nan 0.000 0.573 301 N N 1.193 119.855 118.700 -0.064 0.000 2.402 301 N HA 0.329 5.070 4.740 0.001 0.000 0.252 301 N C 1.454 177.040 175.510 0.127 0.000 1.118 301 N CA 0.755 53.794 53.050 -0.017 0.000 0.945 301 N CB 0.385 38.783 38.487 -0.149 0.000 1.147 301 N HN 0.965 nan 8.380 nan 0.000 0.495 302 T N 0.216 114.812 114.554 0.071 0.000 3.244 302 T HA 0.219 4.570 4.350 0.001 0.000 0.254 302 T C 1.186 175.873 174.700 -0.022 0.000 1.024 302 T CA -0.085 62.033 62.100 0.029 0.000 0.920 302 T CB -0.485 68.383 68.868 0.000 0.000 1.042 302 T HN 0.248 nan 8.240 nan 0.000 0.572 303 V N 1.085 121.008 119.914 0.014 0.000 0.689 303 V HA -0.386 3.735 4.120 0.001 0.000 0.092 303 V C 2.259 178.306 176.094 -0.079 0.000 0.799 303 V CA 1.788 64.009 62.300 -0.131 0.000 3.102 303 V CB -2.303 29.226 31.823 -0.491 0.000 0.201 303 V HN 0.701 nan 8.190 nan 0.000 0.113 304 S N -0.171 115.493 115.700 -0.059 0.000 2.447 304 S HA -0.087 4.384 4.470 0.001 0.000 0.233 304 S C 1.343 175.955 174.600 0.020 0.000 1.006 304 S CA 1.724 59.934 58.200 0.017 0.000 0.957 304 S CB -0.186 63.062 63.200 0.079 0.000 0.773 304 S HN 0.869 nan 8.310 nan 0.000 0.507 305 S N 1.740 117.431 115.700 -0.015 0.000 2.593 305 S HA 0.039 4.510 4.470 0.001 0.000 0.217 305 S C 1.963 176.507 174.600 -0.093 0.000 0.966 305 S CA 0.697 58.861 58.200 -0.060 0.000 0.914 305 S CB -0.401 62.779 63.200 -0.032 0.000 0.776 305 S HN 0.906 nan 8.310 nan 0.000 0.523 306 T N 1.542 116.078 114.554 -0.031 0.000 2.708 306 T HA -0.025 4.325 4.350 0.001 0.000 0.266 306 T C 1.724 176.361 174.700 -0.105 0.000 1.037 306 T CA 0.869 62.956 62.100 -0.021 0.000 1.146 306 T CB -0.640 68.299 68.868 0.119 0.000 0.865 306 T HN 0.285 nan 8.240 nan 0.000 0.435 307 L N 1.593 122.727 121.223 -0.148 0.000 1.994 307 L HA 0.012 4.352 4.340 0.001 0.000 0.208 307 L C -0.029 176.606 176.870 -0.392 0.000 1.071 307 L CA 1.395 56.098 54.840 -0.228 0.000 0.745 307 L CB -1.498 40.479 42.059 -0.137 0.000 0.892 307 L HN 0.261 nan 8.230 nan 0.000 0.431 308 P HA -0.157 nan 4.420 nan 0.000 0.218 308 P C 1.933 179.089 177.300 -0.240 0.000 1.149 308 P CA 1.435 64.214 63.100 -0.535 0.000 0.817 308 P CB 0.052 31.376 31.700 -0.626 0.000 0.785 309 L N -0.565 120.542 121.223 -0.192 0.000 2.046 309 L HA -0.134 4.206 4.340 0.001 0.000 0.208 309 L C 2.746 179.553 176.870 -0.105 0.000 1.077 309 L CA 1.587 56.359 54.840 -0.113 0.000 0.747 309 L CB -1.233 40.776 42.059 -0.085 0.000 0.896 309 L HN -0.054 nan 8.230 nan 0.000 0.432 310 A N 0.257 123.003 122.820 -0.124 0.000 1.877 310 A HA -0.161 4.159 4.320 0.001 0.000 0.216 310 A C 2.254 179.765 177.584 -0.122 0.000 1.186 310 A CA 1.398 53.368 52.037 -0.111 0.000 0.620 310 A CB -0.703 18.226 19.000 -0.118 0.000 0.822 310 A HN 0.342 nan 8.150 nan 0.000 0.443 311 L N -0.815 120.318 121.223 -0.150 0.000 2.046 311 L HA -0.223 4.117 4.340 0.001 0.000 0.208 311 L C 2.691 179.475 176.870 -0.143 0.000 1.077 311 L CA 1.896 56.631 54.840 -0.175 0.000 0.747 311 L CB -0.570 41.385 42.059 -0.173 0.000 0.896 311 L HN 0.609 nan 8.230 nan 0.000 0.432 312 E N -0.108 120.034 120.200 -0.097 0.000 2.058 312 E HA -0.227 4.124 4.350 0.001 0.000 0.194 312 E C 1.978 178.547 176.600 -0.053 0.000 0.997 312 E CA 1.989 58.355 56.400 -0.056 0.000 0.801 312 E CB 0.067 29.742 29.700 -0.041 0.000 0.746 312 E HN 0.418 nan 8.360 nan 0.000 0.450 313 T N 0.919 115.438 114.554 -0.058 0.000 2.746 313 T HA -0.161 4.190 4.350 0.001 0.000 0.267 313 T C 1.864 176.536 174.700 -0.047 0.000 1.039 313 T CA 1.659 63.734 62.100 -0.042 0.000 1.142 313 T CB -0.167 68.681 68.868 -0.033 0.000 0.866 313 T HN 0.227 nan 8.240 nan 0.000 0.444 314 M N 0.473 120.029 119.600 -0.074 0.000 2.159 314 M HA -0.056 4.425 4.480 0.001 0.000 0.263 314 M C 2.501 178.756 176.300 -0.075 0.000 1.063 314 M CA 1.552 56.804 55.300 -0.080 0.000 1.110 314 M CB -0.336 32.190 32.600 -0.122 0.000 1.374 314 M HN 0.102 nan 8.290 nan 0.000 0.411 315 R N 0.130 120.580 120.500 -0.084 0.000 2.075 315 R HA -0.014 4.326 4.340 0.001 0.000 0.232 315 R C 2.410 178.703 176.300 -0.012 0.000 1.126 315 R CA 1.337 57.411 56.100 -0.043 0.000 0.963 315 R CB -0.522 29.767 30.300 -0.018 0.000 0.858 315 R HN 0.362 nan 8.270 nan 0.000 0.435 316 A N 2.397 125.208 122.820 -0.015 0.000 1.933 316 A HA -0.187 4.134 4.320 0.001 0.000 0.218 316 A C 1.498 179.079 177.584 -0.006 0.000 1.175 316 A CA 1.828 53.861 52.037 -0.007 0.000 0.628 316 A CB -0.449 18.544 19.000 -0.011 0.000 0.814 316 A HN 0.498 nan 8.150 nan 0.000 0.444 317 N N -1.722 116.972 118.700 -0.010 0.000 2.251 317 N HA 0.320 5.061 4.740 0.001 0.000 0.217 317 N C 0.778 176.286 175.510 -0.003 0.000 1.124 317 N CA 0.677 53.724 53.050 -0.005 0.000 0.843 317 N CB -0.243 38.243 38.487 -0.002 0.000 1.024 317 N HN 0.692 nan 8.380 nan 0.000 0.501 318 G N -0.125 108.673 108.800 -0.004 0.000 2.168 318 G HA2 -0.351 3.610 3.960 0.001 0.000 0.257 318 G HA3 -0.351 3.610 3.960 0.001 0.000 0.257 318 G C 0.809 175.707 174.900 -0.002 0.000 0.997 318 G CA 0.980 46.080 45.100 0.001 0.000 0.708 318 G HN 0.668 nan 8.290 nan 0.000 0.520 319 T N -3.050 111.496 114.554 -0.014 0.000 3.060 319 T HA 0.541 4.891 4.350 0.001 0.000 0.249 319 T C 0.645 175.320 174.700 -0.042 0.000 1.079 319 T CA 0.738 62.830 62.100 -0.014 0.000 1.013 319 T CB 0.642 69.506 68.868 -0.006 0.000 0.975 319 T HN 0.862 nan 8.240 nan 0.000 0.518 320 L N 1.909 123.087 121.223 -0.074 0.000 2.325 320 L HA 0.844 5.185 4.340 0.001 0.000 0.281 320 L C -0.664 176.174 176.870 -0.054 0.000 1.004 320 L CA -1.294 53.463 54.840 -0.138 0.000 0.823 320 L CB 1.023 42.895 42.059 -0.312 0.000 1.236 320 L HN 0.285 nan 8.230 nan 0.000 0.415 321 A N 4.504 127.338 122.820 0.024 0.000 2.479 321 A HA 0.842 5.163 4.320 0.001 0.000 0.296 321 A C -0.690 177.063 177.584 0.282 0.000 1.121 321 A CA -0.928 51.193 52.037 0.139 0.000 0.743 321 A CB 1.293 20.341 19.000 0.080 0.000 1.323 321 A HN 0.570 nan 8.150 nan 0.000 0.415 322 R N -0.065 120.593 120.500 0.265 0.000 2.640 322 R HA 0.357 4.697 4.340 0.001 0.000 0.270 322 R C 1.298 177.668 176.300 0.117 0.000 1.024 322 R CA 1.294 57.505 56.100 0.184 0.000 1.085 322 R CB -0.125 30.198 30.300 0.038 0.000 0.963 322 R HN 1.964 nan 8.270 nan 0.000 0.426 323 G N 1.216 110.072 108.800 0.092 0.000 2.241 323 G HA2 -0.296 3.665 3.960 0.001 0.000 0.244 323 G HA3 -0.296 3.665 3.960 0.001 0.000 0.244 323 G C 0.301 175.236 174.900 0.058 0.000 0.998 323 G CA 0.093 45.224 45.100 0.052 0.000 0.621 323 G HN 0.482 nan 8.290 nan 0.000 0.519 324 M N 0.490 120.144 119.600 0.090 0.000 2.239 324 M HA 0.356 4.836 4.480 0.001 0.000 0.348 324 M C 0.769 177.083 176.300 0.023 0.000 1.239 324 M CA -0.074 55.253 55.300 0.044 0.000 1.114 324 M CB 0.683 33.298 32.600 0.025 0.000 1.641 324 M HN 0.183 nan 8.290 nan 0.000 0.453 325 R N 3.570 124.052 120.500 -0.030 0.000 2.196 325 R HA 0.499 4.839 4.340 0.001 0.000 0.340 325 R C -1.472 174.745 176.300 -0.139 0.000 1.043 325 R CA 0.033 56.090 56.100 -0.072 0.000 0.883 325 R CB 0.188 30.439 30.300 -0.083 0.000 1.078 325 R HN 0.617 nan 8.270 nan 0.000 0.462 326 L N 4.031 125.171 121.223 -0.139 0.000 2.334 326 L HA 0.575 4.916 4.340 0.001 0.000 0.272 326 L C 0.051 176.768 176.870 -0.256 0.000 1.020 326 L CA -0.960 53.759 54.840 -0.202 0.000 0.812 326 L CB 1.828 43.808 42.059 -0.132 0.000 1.264 326 L HN 0.497 nan 8.230 nan 0.000 0.439 327 M N 3.328 122.719 119.600 -0.348 0.000 2.205 327 M HA 0.506 4.986 4.480 0.001 0.000 0.344 327 M C -1.551 174.669 176.300 -0.134 0.000 1.085 327 M CA -0.506 54.639 55.300 -0.258 0.000 1.001 327 M CB 1.312 33.732 32.600 -0.300 0.000 1.626 327 M HN 0.479 nan 8.290 nan 0.000 0.442 328 L N 6.420 127.595 121.223 -0.081 0.000 2.307 328 L HA 0.574 4.914 4.340 0.001 0.000 0.284 328 L C -1.231 175.677 176.870 0.063 0.000 1.023 328 L CA -0.691 54.153 54.840 0.007 0.000 0.810 328 L CB 1.498 43.585 42.059 0.048 0.000 1.231 328 L HN 0.717 nan 8.230 nan 0.000 0.423 329 L N 2.850 124.163 121.223 0.149 0.000 2.376 329 L HA 0.682 5.022 4.340 0.001 0.000 0.275 329 L C 0.094 177.197 176.870 0.388 0.000 0.987 329 L CA -0.341 54.663 54.840 0.273 0.000 0.828 329 L CB 2.073 44.307 42.059 0.292 0.000 1.249 329 L HN 0.670 nan 8.230 nan 0.000 0.409 330 G N 2.837 111.874 108.800 0.396 0.000 2.452 330 G HA2 0.806 4.766 3.960 0.001 0.000 0.324 330 G HA3 0.806 4.766 3.960 0.001 0.000 0.324 330 G C -1.371 173.813 174.900 0.474 0.000 1.214 330 G CA -0.383 44.879 45.100 0.270 0.000 0.947 330 G HN 0.454 nan 8.290 nan 0.000 0.478 331 F N -0.132 119.986 119.950 0.280 0.000 2.639 331 F HA 0.812 5.339 4.527 0.001 0.000 0.320 331 F C 0.154 176.172 175.800 0.364 0.000 1.128 331 F CA -0.523 57.717 58.000 0.399 0.000 1.037 331 F CB 1.235 40.363 39.000 0.213 0.000 1.288 331 F HN 1.118 nan 8.300 nan 0.000 0.463 332 G N 0.785 109.961 108.800 0.627 0.000 2.498 332 G HA2 0.384 4.345 3.960 0.001 0.000 0.181 332 G HA3 0.384 4.345 3.960 0.001 0.000 0.181 332 G C -1.405 173.736 174.900 0.402 0.000 1.169 332 G CA -0.149 45.223 45.100 0.454 0.000 0.992 332 G HN 1.264 nan 8.290 nan 0.000 0.490 333 V N 1.589 121.686 119.914 0.304 0.000 2.681 333 V HA 0.405 4.526 4.120 0.001 0.000 0.306 333 V C 1.348 177.559 176.094 0.195 0.000 1.077 333 V CA 2.826 65.272 62.300 0.244 0.000 1.224 333 V CB 0.600 32.541 31.823 0.197 0.000 0.879 333 V HN 2.589 nan 8.190 nan 0.000 0.494 334 G N 4.819 113.691 108.800 0.120 0.000 4.386 334 G HA2 -0.114 3.847 3.960 0.001 0.000 0.185 334 G HA3 -0.114 3.847 3.960 0.001 0.000 0.185 334 G C 0.056 174.928 174.900 -0.048 0.000 1.725 334 G CA -0.074 45.063 45.100 0.062 0.000 0.941 334 G HN 0.679 nan 8.290 nan 0.000 0.315 335 Y N 1.609 121.879 120.300 -0.050 0.000 2.457 335 Y HA 0.481 5.031 4.550 0.001 0.000 0.341 335 Y C 0.890 176.907 175.900 0.195 0.000 1.240 335 Y CA 0.791 58.829 58.100 -0.103 0.000 1.437 335 Y CB 1.333 39.465 38.460 -0.547 0.000 1.328 335 Y HN 0.316 nan 8.280 nan 0.000 0.588 336 S N 3.281 119.317 115.700 0.561 0.000 2.546 336 S HA 0.635 5.106 4.470 0.001 0.000 0.272 336 S C -1.709 173.438 174.600 0.912 0.000 1.140 336 S CA -0.666 57.870 58.200 0.559 0.000 0.920 336 S CB 0.563 63.922 63.200 0.265 0.000 1.083 336 S HN 0.695 nan 8.310 nan 0.000 0.476 337 W N 2.685 124.327 121.300 0.570 0.000 3.074 337 W HA 0.883 5.544 4.660 0.001 0.000 0.332 337 W C -1.252 175.521 176.519 0.423 0.000 1.253 337 W CA -0.790 56.872 57.345 0.528 0.000 1.180 337 W CB 0.768 30.525 29.460 0.496 0.000 1.445 337 W HN 0.960 nan 8.180 nan 0.000 0.573 338 A N 1.166 124.219 122.820 0.388 0.000 2.594 338 A HA 0.800 5.121 4.320 0.001 0.000 0.296 338 A C -0.955 176.693 177.584 0.107 0.000 1.056 338 A CA -0.244 51.819 52.037 0.044 0.000 0.693 338 A CB 1.005 19.851 19.000 -0.256 0.000 1.278 338 A HN 1.798 nan 8.150 nan 0.000 0.408 339 G N -0.639 108.135 108.800 -0.044 0.000 2.563 339 G HA2 0.783 4.744 3.960 0.001 0.000 0.302 339 G HA3 0.783 4.744 3.960 0.001 0.000 0.302 339 G C -0.435 174.301 174.900 -0.274 0.000 1.301 339 G CA -0.011 45.053 45.100 -0.060 0.000 0.965 339 G HN 2.270 nan 8.290 nan 0.000 0.480 340 C N 0.540 119.633 119.300 -0.344 0.000 3.173 340 C HA 0.828 5.289 4.460 0.001 0.000 0.310 340 C C -0.437 174.306 174.990 -0.412 0.000 1.306 340 C CA -1.199 57.421 59.018 -0.664 0.000 1.426 340 C CB 0.432 27.336 27.740 -1.394 0.000 1.800 340 C HN 0.747 nan 8.230 nan 0.000 0.470 341 L N 1.758 122.738 121.223 -0.405 0.000 2.379 341 L HA 0.830 5.171 4.340 0.001 0.000 0.269 341 L C -0.406 176.323 176.870 -0.236 0.000 1.084 341 L CA -0.522 54.159 54.840 -0.265 0.000 0.802 341 L CB 1.565 43.501 42.059 -0.205 0.000 1.175 341 L HN 0.662 nan 8.230 nan 0.000 0.448 342 V N 1.531 121.358 119.914 -0.144 0.000 2.686 342 V HA 0.242 4.362 4.120 0.001 0.000 0.306 342 V C -0.610 175.471 176.094 -0.022 0.000 1.065 342 V CA -0.731 61.532 62.300 -0.062 0.000 0.894 342 V CB 2.080 33.908 31.823 0.009 0.000 1.004 342 V HN 0.762 nan 8.190 nan 0.000 0.424 343 N N 2.937 121.635 118.700 -0.003 0.000 2.485 343 N HA 0.452 5.192 4.740 0.001 0.000 0.243 343 N C -0.533 175.015 175.510 0.063 0.000 0.987 343 N CA -0.471 52.590 53.050 0.018 0.000 0.940 343 N CB 0.567 39.045 38.487 -0.016 0.000 1.122 343 N HN 0.552 nan 8.380 nan 0.000 0.509 344 F N 0.000 119.926 119.950 -0.040 0.000 2.286 344 F HA 0.000 4.527 4.527 0.001 0.000 0.279 344 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 344 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 344 F HN 0.000 nan 8.300 nan 0.000 0.574