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 2x9n_1_D DATA FIRST_RESID 3 DATA SEQUENCE APAAVVTGAA KRIGRAIAVK LHQTGYRVVI HYHNSAEAAV SLADELNKER DATA SEQUENCE SNTAVVCQAD LTNSNVLPAS CEEIINSCFR AFGRCDVLVN NASAFYPTPL DATA SEQUENCE VXXXXXXXXX XKTVETQVAE LIGTNAIAPF LLTMSFAQRQ XXXXXXXXXS DATA SEQUENCE NLSIVNLCDA MVDQPCMAFS LYNMGKHALV GLTQSAALEL APYGIRVNGV DATA SEQUENCE APGVSLLPVA MGEEEKDKWR RKVPLGRREA SAEQIADAVI FLVSGSAQYI DATA SEQUENCE TGSIIKVDGG LSLVHA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.448 177.584 -0.227 0.000 1.274 3 A CA 0.000 51.915 52.037 -0.203 0.000 0.836 3 A CB 0.000 18.868 19.000 -0.220 0.000 0.831 4 P HA 0.561 nan 4.420 nan 0.000 0.274 4 P C -0.182 177.020 177.300 -0.164 0.000 1.246 4 P CA 0.036 62.975 63.100 -0.268 0.000 0.795 4 P CB 1.324 32.746 31.700 -0.462 0.000 1.006 5 A N 0.238 123.072 122.820 0.024 0.000 2.401 5 A HA 0.757 5.077 4.320 0.000 0.000 0.310 5 A C -1.012 176.696 177.584 0.206 0.000 1.075 5 A CA -0.596 51.472 52.037 0.053 0.000 0.746 5 A CB 1.592 20.595 19.000 0.005 0.000 1.277 5 A HN 0.636 nan 8.150 nan 0.000 0.425 6 A N 0.873 123.787 122.820 0.156 0.000 2.414 6 A HA 0.708 5.028 4.320 0.000 0.000 0.306 6 A C -1.072 176.570 177.584 0.095 0.000 1.054 6 A CA -0.472 51.605 52.037 0.068 0.000 0.724 6 A CB 1.453 20.368 19.000 -0.143 0.000 1.267 6 A HN 1.208 nan 8.150 nan 0.000 0.418 7 V N 2.148 122.113 119.914 0.085 0.000 2.394 7 V HA 0.463 4.583 4.120 0.000 0.000 0.282 7 V C -0.441 175.677 176.094 0.040 0.000 1.031 7 V CA -0.347 62.009 62.300 0.092 0.000 0.881 7 V CB 1.378 33.262 31.823 0.103 0.000 0.982 7 V HN 0.630 nan 8.190 nan 0.000 0.451 8 V N 4.354 124.308 119.914 0.066 0.000 2.378 8 V HA 0.411 4.531 4.120 0.000 0.000 0.288 8 V C 0.422 176.585 176.094 0.114 0.000 1.016 8 V CA -0.595 61.735 62.300 0.050 0.000 0.840 8 V CB 1.979 33.824 31.823 0.037 0.000 0.994 8 V HN 0.994 nan 8.190 nan 0.000 0.431 9 T N 0.916 115.520 114.554 0.083 0.000 2.910 9 T HA 0.516 4.866 4.350 0.000 0.000 0.293 9 T C 1.056 175.909 174.700 0.255 0.000 1.015 9 T CA 0.390 62.590 62.100 0.168 0.000 1.094 9 T CB 1.306 70.129 68.868 -0.076 0.000 0.968 9 T HN 1.962 nan 8.240 nan 0.000 0.521 10 G N 1.223 110.317 108.800 0.489 0.000 2.323 10 G HA2 -0.040 3.920 3.960 0.000 0.000 0.292 10 G HA3 -0.040 3.920 3.960 0.000 0.000 0.292 10 G C 0.680 175.666 174.900 0.144 0.000 1.040 10 G CA 0.038 45.288 45.100 0.250 0.000 0.942 10 G HN 1.556 nan 8.290 nan 0.000 0.506 11 A N -0.955 121.948 122.820 0.138 0.000 2.275 11 A HA 0.701 5.021 4.320 0.000 0.000 0.212 11 A C 2.351 179.968 177.584 0.054 0.000 1.201 11 A CA 1.280 53.370 52.037 0.087 0.000 0.843 11 A CB -0.071 18.986 19.000 0.095 0.000 0.873 11 A HN 1.708 nan 8.150 nan 0.000 0.492 12 A N -0.127 122.723 122.820 0.051 0.000 2.066 12 A HA 0.161 4.481 4.320 0.000 0.000 0.218 12 A C 1.021 178.604 177.584 -0.001 0.000 1.157 12 A CA 0.917 52.958 52.037 0.007 0.000 0.670 12 A CB 0.054 19.045 19.000 -0.015 0.000 0.804 12 A HN 0.449 nan 8.150 nan 0.000 0.453 13 K N -2.369 118.040 120.400 0.015 0.000 2.509 13 K HA 0.601 4.921 4.320 0.000 0.000 0.266 13 K C -0.054 176.551 176.600 0.008 0.000 0.987 13 K CA -1.045 55.246 56.287 0.007 0.000 0.868 13 K CB 1.979 34.485 32.500 0.010 0.000 1.421 13 K HN 0.232 nan 8.250 nan 0.000 0.444 14 R N -0.374 120.126 120.500 -0.001 0.000 3.910 14 R HA -0.303 4.037 4.340 0.000 0.000 0.415 14 R C 1.441 177.736 176.300 -0.009 0.000 0.241 14 R CA 1.504 57.599 56.100 -0.008 0.000 1.327 14 R CB -1.498 28.797 30.300 -0.010 0.000 1.012 14 R HN 0.639 nan 8.270 nan 0.000 0.557 15 I N 0.509 121.070 120.570 -0.015 0.000 2.315 15 I HA -0.158 4.012 4.170 0.000 0.000 0.248 15 I C 2.500 178.613 176.117 -0.006 0.000 1.117 15 I CA 1.737 63.027 61.300 -0.018 0.000 1.404 15 I CB -0.586 37.396 38.000 -0.031 0.000 1.071 15 I HN 0.757 nan 8.210 nan 0.000 0.419 16 G N 0.603 109.407 108.800 0.007 0.000 2.440 16 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 16 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 16 G C 1.793 176.703 174.900 0.017 0.000 1.154 16 G CA 0.655 45.767 45.100 0.020 0.000 0.767 16 G HN 0.271 nan 8.290 nan 0.000 0.552 17 R N 0.487 120.995 120.500 0.013 0.000 2.081 17 R HA 0.008 4.348 4.340 0.000 0.000 0.235 17 R C 2.882 179.183 176.300 0.001 0.000 1.131 17 R CA 1.452 57.555 56.100 0.006 0.000 0.960 17 R CB -0.378 29.921 30.300 -0.001 0.000 0.856 17 R HN 0.298 nan 8.270 nan 0.000 0.436 18 A N 0.925 123.745 122.820 -0.001 0.000 1.933 18 A HA -0.120 4.200 4.320 0.000 0.000 0.218 18 A C 2.127 179.711 177.584 -0.000 0.000 1.175 18 A CA 1.226 53.262 52.037 -0.001 0.000 0.628 18 A CB -0.423 18.574 19.000 -0.005 0.000 0.814 18 A HN 0.347 nan 8.150 nan 0.000 0.444 19 I N -0.284 120.282 120.570 -0.006 0.000 2.179 19 I HA -0.285 3.885 4.170 0.000 0.000 0.242 19 I C 3.005 179.114 176.117 -0.014 0.000 1.088 19 I CA 1.076 62.366 61.300 -0.017 0.000 1.357 19 I CB -0.387 37.597 38.000 -0.026 0.000 1.051 19 I HN 0.357 nan 8.210 nan 0.000 0.409 20 A N 0.471 123.292 122.820 0.000 0.000 1.883 20 A HA -0.174 4.146 4.320 0.000 0.000 0.217 20 A C 2.445 180.053 177.584 0.041 0.000 1.186 20 A CA 1.931 53.978 52.037 0.016 0.000 0.624 20 A CB -1.051 17.964 19.000 0.025 0.000 0.822 20 A HN 0.244 nan 8.150 nan 0.000 0.444 21 V N 0.259 120.189 119.914 0.027 0.000 2.287 21 V HA -0.293 3.827 4.120 0.000 0.000 0.248 21 V C 2.519 178.661 176.094 0.079 0.000 1.053 21 V CA 2.412 64.737 62.300 0.043 0.000 1.027 21 V CB -0.631 31.202 31.823 0.017 0.000 0.646 21 V HN 0.525 nan 8.190 nan 0.000 0.447 22 K N -0.506 119.922 120.400 0.048 0.000 2.097 22 K HA -0.051 4.269 4.320 0.000 0.000 0.205 22 K C 2.134 178.770 176.600 0.060 0.000 1.050 22 K CA 1.118 57.434 56.287 0.049 0.000 0.938 22 K CB -0.285 32.230 32.500 0.025 0.000 0.718 22 K HN 0.370 nan 8.250 nan 0.000 0.442 23 L N 0.301 121.540 121.223 0.027 0.000 2.046 23 L HA -0.226 4.114 4.340 0.000 0.000 0.208 23 L C 2.753 179.723 176.870 0.168 0.000 1.077 23 L CA 1.287 56.132 54.840 0.007 0.000 0.747 23 L CB -0.606 41.340 42.059 -0.188 0.000 0.896 23 L HN 0.364 nan 8.230 nan 0.000 0.432 24 H N 0.327 119.430 119.070 0.055 0.000 2.353 24 H HA -0.164 4.392 4.556 0.000 0.000 0.300 24 H C 2.133 177.491 175.328 0.051 0.000 1.090 24 H CA 1.738 57.820 56.048 0.056 0.000 1.327 24 H CB 0.246 30.023 29.762 0.025 0.000 1.383 24 H HN 0.452 nan 8.280 nan 0.000 0.508 25 Q N -0.490 119.390 119.800 0.132 0.000 2.170 25 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 25 Q C 1.991 178.004 176.000 0.022 0.000 0.976 25 Q CA 1.745 57.590 55.803 0.070 0.000 0.858 25 Q CB 0.190 28.978 28.738 0.082 0.000 0.907 25 Q HN 0.383 nan 8.270 nan 0.000 0.433 26 T N -1.288 113.302 114.554 0.060 0.000 3.055 26 T HA 0.055 4.405 4.350 0.000 0.000 0.265 26 T C 1.135 175.835 174.700 0.000 0.000 1.111 26 T CA 0.986 63.128 62.100 0.070 0.000 1.118 26 T CB 0.220 69.191 68.868 0.171 0.000 0.909 26 T HN 0.599 nan 8.240 nan 0.000 0.501 27 G N -0.141 108.619 108.800 -0.067 0.000 2.205 27 G HA2 -0.169 3.791 3.960 0.000 0.000 0.180 27 G HA3 -0.169 3.791 3.960 0.000 0.000 0.180 27 G C -0.071 174.674 174.900 -0.258 0.000 1.004 27 G CA -0.759 44.224 45.100 -0.195 0.000 0.670 27 G HN 0.491 nan 8.290 nan 0.000 0.496 28 Y N 1.432 121.618 120.300 -0.189 0.000 2.336 28 Y HA 0.557 5.107 4.550 0.000 0.000 0.331 28 Y C 1.523 177.268 175.900 -0.259 0.000 1.211 28 Y CA -0.146 57.843 58.100 -0.184 0.000 1.346 28 Y CB 0.545 38.942 38.460 -0.105 0.000 1.271 28 Y HN 0.073 nan 8.280 nan 0.000 0.538 29 R N 1.254 121.622 120.500 -0.219 0.000 2.490 29 R HA 0.519 4.859 4.340 0.000 0.000 0.278 29 R C -1.181 174.944 176.300 -0.293 0.000 1.069 29 R CA -0.677 55.131 56.100 -0.488 0.000 1.080 29 R CB 1.339 30.853 30.300 -1.310 0.000 1.030 29 R HN 0.426 nan 8.270 nan 0.000 0.491 30 V N 3.263 123.132 119.914 -0.075 0.000 2.789 30 V HA 0.342 4.462 4.120 0.000 0.000 0.311 30 V C -0.936 175.366 176.094 0.346 0.000 1.073 30 V CA -0.789 61.600 62.300 0.148 0.000 0.921 30 V CB 2.423 34.328 31.823 0.137 0.000 1.009 30 V HN 0.436 nan 8.190 nan 0.000 0.426 31 V N 7.601 127.706 119.914 0.319 0.000 2.364 31 V HA 0.450 4.570 4.120 0.000 0.000 0.272 31 V C 0.087 176.297 176.094 0.194 0.000 1.036 31 V CA -0.253 62.205 62.300 0.263 0.000 0.880 31 V CB 1.257 33.213 31.823 0.222 0.000 0.991 31 V HN 0.666 nan 8.190 nan 0.000 0.460 32 I N 5.833 126.513 120.570 0.184 0.000 2.269 32 I HA 0.238 4.408 4.170 0.000 0.000 0.293 32 I C 0.543 176.794 176.117 0.224 0.000 1.106 32 I CA -0.160 61.242 61.300 0.169 0.000 1.248 32 I CB 0.089 38.161 38.000 0.121 0.000 1.444 32 I HN 0.663 nan 8.210 nan 0.000 0.497 33 H N 8.102 127.259 119.070 0.145 0.000 2.582 33 H HA 0.298 4.854 4.556 0.000 0.000 0.345 33 H C -1.460 173.990 175.328 0.202 0.000 1.104 33 H CA -0.065 56.054 56.048 0.119 0.000 1.390 33 H CB 1.126 30.913 29.762 0.043 0.000 1.461 33 H HN 0.572 nan 8.280 nan 0.000 0.551 34 Y N 1.969 121.700 120.300 -0.948 0.000 2.625 34 Y HA 0.273 4.823 4.550 0.000 0.000 0.338 34 Y C 0.125 175.727 175.900 -0.497 0.000 1.123 34 Y CA -0.932 56.799 58.100 -0.614 0.000 1.046 34 Y CB 1.165 39.494 38.460 -0.220 0.000 1.299 34 Y HN 0.709 nan 8.280 nan 0.000 0.464 35 H N 0.191 119.146 119.070 -0.191 0.000 2.329 35 H HA 0.261 4.818 4.556 0.000 0.000 0.285 35 H C 0.119 175.498 175.328 0.085 0.000 1.062 35 H CA 0.367 56.372 56.048 -0.073 0.000 1.511 35 H CB 0.602 30.391 29.762 0.044 0.000 1.471 35 H HN 0.723 nan 8.280 nan 0.000 0.613 36 N N 0.451 119.086 118.700 -0.108 0.000 2.356 36 N HA 0.026 4.766 4.740 0.000 0.000 0.178 36 N C 0.045 175.574 175.510 0.032 0.000 1.075 36 N CA 0.284 53.261 53.050 -0.121 0.000 0.889 36 N CB 0.709 39.082 38.487 -0.189 0.000 0.999 36 N HN 0.048 nan 8.380 nan 0.000 0.464 37 S N 1.024 116.778 115.700 0.091 0.000 3.548 37 S HA 0.361 4.831 4.470 0.000 0.000 0.195 37 S C 1.298 175.756 174.600 -0.235 0.000 1.432 37 S CA -0.419 57.766 58.200 -0.026 0.000 1.087 37 S CB 0.459 63.654 63.200 -0.009 0.000 1.337 37 S HN 0.306 nan 8.310 nan 0.000 0.505 38 A N 1.700 124.349 122.820 -0.284 0.000 1.898 38 A HA -0.135 4.185 4.320 0.000 0.000 0.216 38 A C 2.039 179.362 177.584 -0.435 0.000 1.181 38 A CA 1.409 53.046 52.037 -0.666 0.000 0.620 38 A CB -0.373 18.479 19.000 -0.247 0.000 0.819 38 A HN 0.638 nan 8.150 nan 0.000 0.442 39 E N -0.097 119.968 120.200 -0.225 0.000 2.051 39 E HA -0.139 4.211 4.350 0.000 0.000 0.192 39 E C 2.111 178.617 176.600 -0.157 0.000 0.991 39 E CA 1.134 57.440 56.400 -0.157 0.000 0.799 39 E CB -0.271 29.372 29.700 -0.096 0.000 0.748 39 E HN 0.520 nan 8.360 nan 0.000 0.449 40 A N 1.071 123.800 122.820 -0.151 0.000 1.933 40 A HA -0.068 4.252 4.320 0.000 0.000 0.218 40 A C 2.370 179.867 177.584 -0.145 0.000 1.175 40 A CA 1.697 53.663 52.037 -0.118 0.000 0.628 40 A CB -0.707 18.244 19.000 -0.082 0.000 0.814 40 A HN 0.425 nan 8.150 nan 0.000 0.444 41 A N -0.534 122.139 122.820 -0.245 0.000 1.877 41 A HA -0.013 4.307 4.320 0.000 0.000 0.216 41 A C 2.207 179.682 177.584 -0.182 0.000 1.186 41 A CA 1.834 53.726 52.037 -0.242 0.000 0.620 41 A CB -0.913 17.779 19.000 -0.512 0.000 0.822 41 A HN 0.400 nan 8.150 nan 0.000 0.443 42 V N 1.045 120.825 119.914 -0.224 0.000 2.427 42 V HA -0.216 3.904 4.120 0.000 0.000 0.248 42 V C 2.978 179.019 176.094 -0.089 0.000 1.051 42 V CA 2.216 64.438 62.300 -0.131 0.000 1.048 42 V CB -0.852 30.893 31.823 -0.129 0.000 0.666 42 V HN 0.820 nan 8.190 nan 0.000 0.456 43 S N 0.665 116.310 115.700 -0.092 0.000 2.368 43 S HA -0.210 4.260 4.470 0.000 0.000 0.225 43 S C 1.976 176.539 174.600 -0.061 0.000 1.030 43 S CA 1.703 59.864 58.200 -0.067 0.000 0.999 43 S CB -0.632 62.532 63.200 -0.060 0.000 0.844 43 S HN 0.417 nan 8.310 nan 0.000 0.459 44 L N 2.357 123.540 121.223 -0.067 0.000 2.017 44 L HA 0.154 4.494 4.340 0.000 0.000 0.208 44 L C 2.704 179.531 176.870 -0.072 0.000 1.073 44 L CA 1.854 56.656 54.840 -0.064 0.000 0.745 44 L CB -1.380 40.648 42.059 -0.052 0.000 0.894 44 L HN 0.347 nan 8.230 nan 0.000 0.432 45 A N -0.808 121.979 122.820 -0.055 0.000 1.902 45 A HA -0.229 4.091 4.320 0.000 0.000 0.217 45 A C 2.006 179.563 177.584 -0.045 0.000 1.181 45 A CA 1.919 53.932 52.037 -0.039 0.000 0.623 45 A CB -0.897 18.100 19.000 -0.004 0.000 0.818 45 A HN 0.551 nan 8.150 nan 0.000 0.443 46 D N -0.718 119.657 120.400 -0.041 0.000 2.117 46 D HA -0.151 4.489 4.640 0.000 0.000 0.197 46 D C 1.908 178.185 176.300 -0.040 0.000 0.987 46 D CA 1.432 55.413 54.000 -0.031 0.000 0.829 46 D CB -0.320 40.462 40.800 -0.029 0.000 0.961 46 D HN 0.744 nan 8.370 nan 0.000 0.460 47 E N 0.333 120.499 120.200 -0.056 0.000 2.051 47 E HA -0.146 4.204 4.350 0.000 0.000 0.192 47 E C 2.241 178.785 176.600 -0.093 0.000 0.991 47 E CA 0.661 57.025 56.400 -0.061 0.000 0.799 47 E CB -0.063 29.600 29.700 -0.062 0.000 0.748 47 E HN 0.225 nan 8.360 nan 0.000 0.449 48 L N 0.852 121.965 121.223 -0.182 0.000 2.056 48 L HA -0.144 4.196 4.340 0.000 0.000 0.207 48 L C 2.306 179.084 176.870 -0.153 0.000 1.078 48 L CA 0.774 55.377 54.840 -0.394 0.000 0.749 48 L CB -0.552 41.060 42.059 -0.744 0.000 0.901 48 L HN 0.161 nan 8.230 nan 0.000 0.433 49 N N 0.382 119.049 118.700 -0.055 0.000 2.309 49 N HA -0.177 4.563 4.740 0.000 0.000 0.182 49 N C 1.758 177.290 175.510 0.038 0.000 1.018 49 N CA 0.939 54.010 53.050 0.035 0.000 0.876 49 N CB -0.075 38.435 38.487 0.038 0.000 0.972 49 N HN 0.360 nan 8.380 nan 0.000 0.434 50 K N 1.193 121.601 120.400 0.013 0.000 2.097 50 K HA -0.083 4.237 4.320 0.000 0.000 0.205 50 K C 1.319 177.941 176.600 0.037 0.000 1.050 50 K CA 0.933 57.231 56.287 0.019 0.000 0.938 50 K CB 0.253 32.756 32.500 0.005 0.000 0.718 50 K HN -0.001 nan 8.250 nan 0.000 0.442 51 E N 0.617 120.850 120.200 0.055 0.000 2.072 51 E HA -0.080 4.270 4.350 0.000 0.000 0.191 51 E C 0.231 176.894 176.600 0.105 0.000 0.985 51 E CA 1.086 57.542 56.400 0.093 0.000 0.801 51 E CB 0.191 29.988 29.700 0.161 0.000 0.750 51 E HN 0.241 nan 8.360 nan 0.000 0.452 52 R N 0.461 121.048 120.500 0.143 0.000 2.539 52 R HA 0.302 4.642 4.340 0.000 0.000 0.295 52 R C -0.838 175.529 176.300 0.110 0.000 1.138 52 R CA -0.215 55.951 56.100 0.109 0.000 0.936 52 R CB 1.863 32.211 30.300 0.079 0.000 1.182 52 R HN -0.115 nan 8.270 nan 0.000 0.459 53 S N 1.993 117.738 115.700 0.074 0.000 2.558 53 S HA -0.027 4.443 4.470 0.000 0.000 0.288 53 S C 0.465 175.123 174.600 0.097 0.000 1.318 53 S CA 0.068 58.312 58.200 0.074 0.000 1.056 53 S CB 0.101 63.332 63.200 0.052 0.000 0.853 53 S HN 0.765 nan 8.310 nan 0.000 0.505 54 N N -0.036 118.733 118.700 0.115 0.000 2.740 54 N HA -0.170 4.570 4.740 0.000 0.000 0.248 54 N C 0.432 176.089 175.510 0.245 0.000 1.062 54 N CA 0.965 54.112 53.050 0.162 0.000 0.704 54 N CB -1.454 37.112 38.487 0.132 0.000 0.968 54 N HN 0.795 nan 8.380 nan 0.000 0.547 55 T N -4.610 110.081 114.554 0.228 0.000 3.043 55 T HA 0.635 4.986 4.350 0.000 0.000 0.272 55 T C 0.208 175.051 174.700 0.240 0.000 0.990 55 T CA 0.213 62.417 62.100 0.173 0.000 0.897 55 T CB 0.815 69.779 68.868 0.160 0.000 1.111 55 T HN 0.455 nan 8.240 nan 0.000 0.529 56 A N 1.294 124.304 122.820 0.317 0.000 2.427 56 A HA 0.794 5.114 4.320 0.000 0.000 0.298 56 A C -0.583 177.161 177.584 0.266 0.000 1.036 56 A CA -0.708 51.497 52.037 0.280 0.000 0.701 56 A CB 1.744 20.791 19.000 0.080 0.000 1.250 56 A HN 0.975 nan 8.150 nan 0.000 0.412 57 V N 0.338 120.414 119.914 0.271 0.000 3.102 57 V HA 0.950 5.071 4.120 0.000 0.000 0.312 57 V C -0.019 176.157 176.094 0.137 0.000 1.135 57 V CA -0.462 61.918 62.300 0.134 0.000 1.022 57 V CB 1.251 33.083 31.823 0.014 0.000 1.056 57 V HN 1.749 nan 8.190 nan 0.000 0.436 58 V N -0.696 119.293 119.914 0.125 0.000 2.850 58 V HA 0.903 5.023 4.120 0.000 0.000 0.315 58 V C -0.161 176.056 176.094 0.204 0.000 1.064 58 V CA -0.420 62.002 62.300 0.202 0.000 0.979 58 V CB 1.270 33.228 31.823 0.224 0.000 1.039 58 V HN 1.641 nan 8.190 nan 0.000 0.452 59 C N 3.825 123.254 119.300 0.215 0.000 2.607 59 C HA 0.485 4.945 4.460 0.000 0.000 0.350 59 C C -0.700 174.156 174.990 -0.224 0.000 1.101 59 C CA -0.256 58.800 59.018 0.063 0.000 1.282 59 C CB 1.118 28.918 27.740 0.099 0.000 1.825 59 C HN 1.121 nan 8.230 nan 0.000 0.460 60 Q N 3.201 122.758 119.800 -0.405 0.000 2.243 60 Q HA 0.752 5.092 4.340 0.000 0.000 0.252 60 Q C -0.569 175.301 176.000 -0.217 0.000 0.909 60 Q CA 0.192 55.548 55.803 -0.745 0.000 0.922 60 Q CB 1.825 30.203 28.738 -0.600 0.000 1.215 60 Q HN 1.096 nan 8.270 nan 0.000 0.427 61 A N 3.508 126.279 122.820 -0.082 0.000 2.577 61 A HA 0.298 4.619 4.320 0.000 0.000 0.297 61 A C -1.502 176.158 177.584 0.128 0.000 1.060 61 A CA -0.783 51.304 52.037 0.082 0.000 0.697 61 A CB 1.289 20.344 19.000 0.091 0.000 1.281 61 A HN 0.673 nan 8.150 nan 0.000 0.402 62 D N 1.279 121.671 120.400 -0.013 0.000 2.351 62 D HA 0.410 5.051 4.640 0.000 0.000 0.251 62 D C 0.400 176.600 176.300 -0.167 0.000 1.137 62 D CA 0.035 53.852 54.000 -0.304 0.000 0.879 62 D CB 0.861 41.539 40.800 -0.202 0.000 1.181 62 D HN 0.392 nan 8.370 nan 0.000 0.448 63 L N 2.684 123.790 121.223 -0.194 0.000 2.769 63 L HA 0.135 4.475 4.340 0.000 0.000 0.240 63 L C 0.742 177.568 176.870 -0.072 0.000 1.163 63 L CA -0.156 54.619 54.840 -0.108 0.000 0.962 63 L CB 0.161 42.159 42.059 -0.102 0.000 1.258 63 L HN 0.270 nan 8.230 nan 0.000 0.513 64 T N 0.694 115.196 114.554 -0.086 0.000 2.940 64 T HA -0.038 4.312 4.350 0.000 0.000 0.309 64 T C 0.430 175.122 174.700 -0.014 0.000 1.056 64 T CA 0.020 62.103 62.100 -0.029 0.000 1.137 64 T CB 0.474 69.331 68.868 -0.019 0.000 0.976 64 T HN 0.099 nan 8.240 nan 0.000 0.547 65 N N 1.716 120.418 118.700 0.004 0.000 2.492 65 N HA 0.311 5.051 4.740 0.000 0.000 0.262 65 N C -0.320 175.196 175.510 0.010 0.000 1.202 65 N CA 0.218 53.273 53.050 0.009 0.000 0.926 65 N CB 0.345 38.839 38.487 0.011 0.000 1.078 65 N HN 0.816 nan 8.380 nan 0.000 0.454 66 S N 1.630 117.337 115.700 0.010 0.000 2.655 66 S HA 0.204 4.674 4.470 0.000 0.000 0.266 66 S C 0.570 175.177 174.600 0.012 0.000 1.149 66 S CA -0.697 57.510 58.200 0.011 0.000 0.818 66 S CB 0.105 63.311 63.200 0.010 0.000 1.130 66 S HN 0.576 nan 8.310 nan 0.000 0.476 67 N N 0.812 119.518 118.700 0.011 0.000 2.364 67 N HA -0.130 4.610 4.740 0.000 0.000 0.183 67 N C 1.598 177.114 175.510 0.010 0.000 1.022 67 N CA 1.954 55.011 53.050 0.011 0.000 0.883 67 N CB -0.958 37.535 38.487 0.010 0.000 0.965 67 N HN 1.202 nan 8.380 nan 0.000 0.438 68 V N -3.164 116.755 119.914 0.008 0.000 3.647 68 V HA 0.224 4.344 4.120 0.000 0.000 0.279 68 V C 2.081 178.176 176.094 0.002 0.000 1.314 68 V CA -0.136 62.166 62.300 0.005 0.000 1.125 68 V CB -0.653 31.173 31.823 0.005 0.000 0.907 68 V HN 0.053 nan 8.190 nan 0.000 0.434 69 L N 1.589 122.814 121.223 0.003 0.000 2.042 69 L HA 0.080 4.420 4.340 0.000 0.000 0.210 69 L C -0.013 176.856 176.870 -0.002 0.000 1.076 69 L CA 2.476 57.315 54.840 -0.002 0.000 0.749 69 L CB -1.537 40.525 42.059 0.004 0.000 0.893 69 L HN 0.268 nan 8.230 nan 0.000 0.432 70 P HA -0.184 nan 4.420 nan 0.000 0.216 70 P C 1.540 178.831 177.300 -0.015 0.000 1.153 70 P CA 2.129 65.228 63.100 -0.002 0.000 0.858 70 P CB -0.183 31.521 31.700 0.008 0.000 0.789 71 A N -0.885 121.929 122.820 -0.010 0.000 1.930 71 A HA -0.146 4.174 4.320 0.000 0.000 0.217 71 A C 2.328 179.905 177.584 -0.012 0.000 1.175 71 A CA 2.012 54.042 52.037 -0.012 0.000 0.627 71 A CB -1.481 17.515 19.000 -0.007 0.000 0.815 71 A HN 0.113 nan 8.150 nan 0.000 0.443 72 S N -0.809 114.884 115.700 -0.012 0.000 2.382 72 S HA -0.193 4.277 4.470 0.000 0.000 0.228 72 S C 1.907 176.493 174.600 -0.022 0.000 1.027 72 S CA 1.459 59.650 58.200 -0.014 0.000 0.991 72 S CB -0.646 62.543 63.200 -0.017 0.000 0.823 72 S HN 0.724 nan 8.310 nan 0.000 0.469 73 C N 1.239 120.521 119.300 -0.031 0.000 2.457 73 C HA 0.019 4.479 4.460 0.000 0.000 0.278 73 C C 2.673 177.652 174.990 -0.019 0.000 1.309 73 C CA 0.364 59.358 59.018 -0.039 0.000 1.735 73 C CB -1.103 26.608 27.740 -0.048 0.000 1.992 73 C HN 0.679 nan 8.230 nan 0.000 0.493 74 E N 1.148 121.336 120.200 -0.020 0.000 2.085 74 E HA -0.276 4.074 4.350 0.000 0.000 0.194 74 E C 2.024 178.626 176.600 0.004 0.000 0.994 74 E CA 1.579 57.970 56.400 -0.015 0.000 0.801 74 E CB -0.079 29.603 29.700 -0.029 0.000 0.743 74 E HN 0.582 nan 8.360 nan 0.000 0.453 75 E N 0.653 120.855 120.200 0.003 0.000 2.152 75 E HA -0.131 4.219 4.350 0.000 0.000 0.192 75 E C 1.845 178.465 176.600 0.032 0.000 0.983 75 E CA 1.051 57.460 56.400 0.014 0.000 0.818 75 E CB -0.251 29.453 29.700 0.007 0.000 0.758 75 E HN 0.413 nan 8.360 nan 0.000 0.467 76 I N 0.387 120.974 120.570 0.028 0.000 2.163 76 I HA -0.260 3.910 4.170 0.000 0.000 0.243 76 I C 1.880 178.049 176.117 0.086 0.000 1.085 76 I CA 0.700 62.029 61.300 0.048 0.000 1.347 76 I CB -0.302 37.702 38.000 0.007 0.000 1.044 76 I HN 0.191 nan 8.210 nan 0.000 0.408 77 I N 0.805 121.437 120.570 0.102 0.000 2.226 77 I HA -0.246 3.924 4.170 0.000 0.000 0.245 77 I C 2.178 178.446 176.117 0.252 0.000 1.100 77 I CA 1.486 62.899 61.300 0.189 0.000 1.374 77 I CB -1.648 36.468 38.000 0.193 0.000 1.057 77 I HN 0.314 nan 8.210 nan 0.000 0.413 78 N N 1.059 119.852 118.700 0.154 0.000 2.149 78 N HA -0.160 4.580 4.740 0.000 0.000 0.188 78 N C 2.090 177.682 175.510 0.138 0.000 1.019 78 N CA 1.708 54.843 53.050 0.142 0.000 0.857 78 N CB -0.377 38.137 38.487 0.044 0.000 0.997 78 N HN 0.471 nan 8.380 nan 0.000 0.426 79 S N -0.516 115.235 115.700 0.085 0.000 2.399 79 S HA -0.138 4.332 4.470 0.000 0.000 0.231 79 S C 2.439 177.028 174.600 -0.017 0.000 1.022 79 S CA 1.015 59.230 58.200 0.026 0.000 0.983 79 S CB -0.901 62.314 63.200 0.026 0.000 0.803 79 S HN 0.466 nan 8.310 nan 0.000 0.480 80 C N 0.475 119.804 119.300 0.049 0.000 2.476 80 C HA 0.170 4.630 4.460 0.000 0.000 0.278 80 C C 2.294 177.238 174.990 -0.077 0.000 1.274 80 C CA 0.519 59.542 59.018 0.008 0.000 1.713 80 C CB -1.828 25.944 27.740 0.053 0.000 2.039 80 C HN 0.626 nan 8.230 nan 0.000 0.484 81 F N 1.937 121.895 119.950 0.015 0.000 2.134 81 F HA -0.100 4.427 4.527 0.000 0.000 0.299 81 F C 2.594 178.371 175.800 -0.039 0.000 1.097 81 F CA 2.053 60.053 58.000 0.001 0.000 1.264 81 F CB -0.451 38.539 39.000 -0.017 0.000 1.001 81 F HN 0.299 nan 8.300 nan 0.000 0.479 82 R N 0.369 120.922 120.500 0.087 0.000 2.075 82 R HA -0.040 4.301 4.340 0.000 0.000 0.232 82 R C 2.358 178.593 176.300 -0.108 0.000 1.126 82 R CA 1.305 57.405 56.100 -0.001 0.000 0.963 82 R CB -1.124 29.163 30.300 -0.021 0.000 0.858 82 R HN 0.260 nan 8.270 nan 0.000 0.435 83 A N 0.763 123.404 122.820 -0.298 0.000 1.897 83 A HA -0.008 4.312 4.320 0.000 0.000 0.215 83 A C 1.305 178.593 177.584 -0.494 0.000 1.181 83 A CA 0.946 52.610 52.037 -0.621 0.000 0.620 83 A CB -0.083 18.129 19.000 -1.312 0.000 0.821 83 A HN 0.317 nan 8.150 nan 0.000 0.443 84 F N -2.403 117.545 119.950 -0.003 0.000 2.784 84 F HA 0.406 4.933 4.527 0.000 0.000 0.323 84 F C 1.731 177.504 175.800 -0.045 0.000 1.085 84 F CA -0.204 57.778 58.000 -0.029 0.000 1.196 84 F CB -0.066 38.904 39.000 -0.049 0.000 1.053 84 F HN 0.341 nan 8.300 nan 0.000 0.578 85 G N 1.572 110.433 108.800 0.101 0.000 2.159 85 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 85 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 85 G C 0.328 175.263 174.900 0.060 0.000 0.977 85 G CA 0.329 45.498 45.100 0.115 0.000 0.652 85 G HN 0.589 nan 8.290 nan 0.000 0.531 86 R N -2.413 117.934 120.500 -0.255 0.000 2.741 86 R HA 0.665 5.005 4.340 0.000 0.000 0.276 86 R C -1.529 174.227 176.300 -0.906 0.000 1.028 86 R CA -0.443 55.331 56.100 -0.543 0.000 0.865 86 R CB 0.871 31.077 30.300 -0.156 0.000 1.268 86 R HN 0.779 nan 8.270 nan 0.000 0.475 87 C N 1.652 120.452 119.300 -0.833 0.000 2.892 87 C HA 0.384 4.844 4.460 0.000 0.000 0.360 87 C C -0.444 174.494 174.990 -0.087 0.000 1.054 87 C CA -0.329 58.438 59.018 -0.417 0.000 1.326 87 C CB 0.404 27.858 27.740 -0.476 0.000 1.806 87 C HN 1.026 nan 8.230 nan 0.000 0.490 88 D N 2.054 122.525 120.400 0.118 0.000 2.324 88 D HA 0.214 4.854 4.640 0.000 0.000 0.212 88 D C 0.091 176.639 176.300 0.414 0.000 0.984 88 D CA 0.735 54.876 54.000 0.235 0.000 0.885 88 D CB 0.557 41.473 40.800 0.193 0.000 0.996 88 D HN 0.375 nan 8.370 nan 0.000 0.505 89 V N 1.220 121.334 119.914 0.332 0.000 2.760 89 V HA 0.421 4.541 4.120 0.000 0.000 0.309 89 V C -1.466 174.625 176.094 -0.005 0.000 1.077 89 V CA -0.999 61.352 62.300 0.085 0.000 0.910 89 V CB 2.605 34.382 31.823 -0.076 0.000 1.008 89 V HN -0.040 nan 8.190 nan 0.000 0.424 90 L N 5.958 127.012 121.223 -0.283 0.000 2.356 90 L HA 0.791 5.131 4.340 0.000 0.000 0.277 90 L C -0.901 175.837 176.870 -0.219 0.000 0.996 90 L CA -0.132 54.552 54.840 -0.261 0.000 0.822 90 L CB 1.960 43.734 42.059 -0.474 0.000 1.256 90 L HN 0.423 nan 8.230 nan 0.000 0.413 91 V N 5.071 124.905 119.914 -0.134 0.000 2.350 91 V HA 0.447 4.567 4.120 0.000 0.000 0.285 91 V C -0.217 175.830 176.094 -0.078 0.000 1.014 91 V CA -0.689 61.547 62.300 -0.108 0.000 0.831 91 V CB 1.153 32.922 31.823 -0.088 0.000 1.000 91 V HN 0.718 nan 8.190 nan 0.000 0.433 92 N N 3.987 122.637 118.700 -0.084 0.000 2.663 92 N HA 0.113 4.853 4.740 0.000 0.000 0.250 92 N C 0.721 176.209 175.510 -0.038 0.000 1.129 92 N CA 0.113 53.125 53.050 -0.064 0.000 0.995 92 N CB 0.877 39.323 38.487 -0.069 0.000 1.324 92 N HN 0.785 nan 8.380 nan 0.000 0.512 93 N N 1.249 119.940 118.700 -0.014 0.000 2.510 93 N HA 0.064 4.804 4.740 0.000 0.000 0.186 93 N C 0.266 175.797 175.510 0.034 0.000 1.051 93 N CA -0.160 52.894 53.050 0.006 0.000 0.877 93 N CB 0.288 38.782 38.487 0.012 0.000 1.183 93 N HN 0.367 nan 8.380 nan 0.000 0.443 94 A N 0.222 123.076 122.820 0.058 0.000 2.531 94 A HA 0.410 4.730 4.320 0.000 0.000 0.236 94 A C 0.039 177.672 177.584 0.081 0.000 1.062 94 A CA 0.413 52.508 52.037 0.097 0.000 0.760 94 A CB -0.072 19.006 19.000 0.130 0.000 0.995 94 A HN 0.300 nan 8.150 nan 0.000 0.501 95 S N 0.547 116.315 115.700 0.113 0.000 2.563 95 S HA 0.588 5.058 4.470 0.000 0.000 0.279 95 S C -0.560 174.149 174.600 0.182 0.000 1.155 95 S CA 0.042 58.324 58.200 0.138 0.000 0.928 95 S CB 0.912 64.199 63.200 0.145 0.000 1.107 95 S HN 2.034 nan 8.310 nan 0.000 0.462 96 A N 3.151 126.085 122.820 0.191 0.000 2.316 96 A HA 0.854 5.174 4.320 0.000 0.000 0.284 96 A C -0.902 176.834 177.584 0.253 0.000 1.115 96 A CA -0.371 51.792 52.037 0.211 0.000 0.812 96 A CB 0.311 19.402 19.000 0.152 0.000 1.064 96 A HN 1.315 nan 8.150 nan 0.000 0.489 97 F N 3.172 123.127 119.950 0.008 0.000 2.915 97 F HA 0.573 5.100 4.527 0.000 0.000 0.350 97 F C -1.513 174.333 175.800 0.078 0.000 1.248 97 F CA -0.641 57.292 58.000 -0.111 0.000 1.084 97 F CB 1.081 39.955 39.000 -0.211 0.000 1.391 97 F HN 0.736 nan 8.300 nan 0.000 0.548 98 Y N 3.938 124.012 120.300 -0.377 0.000 2.662 98 Y HA 0.751 5.301 4.550 0.000 0.000 0.334 98 Y C -3.289 172.104 175.900 -0.844 0.000 1.185 98 Y CA -2.985 54.826 58.100 -0.481 0.000 1.074 98 Y CB 0.488 38.812 38.460 -0.227 0.000 1.330 98 Y HN 0.248 nan 8.280 nan 0.000 0.458 99 P HA 0.280 nan 4.420 nan 0.000 0.274 99 P C -0.456 176.620 177.300 -0.373 0.000 1.231 99 P CA -0.193 62.215 63.100 -1.155 0.000 0.790 99 P CB 1.282 32.430 31.700 -0.920 0.000 0.951 100 T N -1.715 112.661 114.554 -0.296 0.000 3.296 100 T HA 0.410 4.760 4.350 0.000 0.000 0.333 100 T C -2.806 171.843 174.700 -0.085 0.000 1.280 100 T CA -2.150 59.888 62.100 -0.105 0.000 1.558 100 T CB -0.056 68.785 68.868 -0.045 0.000 0.929 100 T HN 0.095 nan 8.240 nan 0.000 0.596 101 P HA 0.254 nan 4.420 nan 0.000 0.269 101 P C 0.910 178.197 177.300 -0.021 0.000 1.209 101 P CA -0.546 62.527 63.100 -0.045 0.000 0.776 101 P CB 0.858 32.534 31.700 -0.040 0.000 0.876 102 L N 1.133 122.352 121.223 -0.007 0.000 2.240 102 L HA 0.018 4.358 4.340 0.000 0.000 0.211 102 L C 0.929 177.797 176.870 -0.002 0.000 1.106 102 L CA 0.849 55.689 54.840 -0.001 0.000 0.793 102 L CB -0.076 41.987 42.059 0.006 0.000 0.927 102 L HN 0.186 nan 8.230 nan 0.000 0.446 115 T N -1.636 112.917 114.554 -0.002 0.000 2.856 115 T HA 0.066 4.416 4.350 0.000 0.000 0.306 115 T C 1.246 175.957 174.700 0.019 0.000 1.062 115 T CA -0.484 61.619 62.100 0.006 0.000 1.083 115 T CB 1.322 70.195 68.868 0.008 0.000 0.984 115 T HN 0.348 nan 8.240 nan 0.000 0.542 116 V N 1.141 121.065 119.914 0.017 0.000 2.392 116 V HA -0.119 4.001 4.120 0.000 0.000 0.249 116 V C 2.597 178.710 176.094 0.032 0.000 1.059 116 V CA 1.978 64.294 62.300 0.026 0.000 1.051 116 V CB -0.812 31.020 31.823 0.015 0.000 0.658 116 V HN 0.925 nan 8.190 nan 0.000 0.455 117 E N -0.282 119.932 120.200 0.024 0.000 2.204 117 E HA -0.134 4.216 4.350 0.000 0.000 0.194 117 E C 2.235 178.856 176.600 0.035 0.000 0.989 117 E CA 1.635 58.049 56.400 0.024 0.000 0.824 117 E CB -0.413 29.296 29.700 0.016 0.000 0.756 117 E HN 0.657 nan 8.360 nan 0.000 0.477 118 T N 1.441 116.019 114.554 0.041 0.000 2.821 118 T HA -0.134 4.216 4.350 0.000 0.000 0.267 118 T C 1.874 176.633 174.700 0.097 0.000 1.046 118 T CA 1.035 63.169 62.100 0.057 0.000 1.139 118 T CB -0.056 68.840 68.868 0.046 0.000 0.871 118 T HN 0.237 nan 8.240 nan 0.000 0.454 119 Q N 0.366 120.236 119.800 0.118 0.000 2.084 119 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 119 Q C 2.552 178.613 176.000 0.101 0.000 0.978 119 Q CA 1.139 57.057 55.803 0.193 0.000 0.844 119 Q CB -0.477 28.386 28.738 0.208 0.000 0.898 119 Q HN 0.339 nan 8.270 nan 0.000 0.426 120 V N 1.195 121.144 119.914 0.058 0.000 2.255 120 V HA -0.333 3.787 4.120 0.000 0.000 0.247 120 V C 2.322 178.433 176.094 0.028 0.000 1.051 120 V CA 2.016 64.333 62.300 0.029 0.000 1.018 120 V CB -1.085 30.748 31.823 0.017 0.000 0.641 120 V HN 0.444 nan 8.190 nan 0.000 0.445 121 A N -0.629 122.214 122.820 0.039 0.000 1.902 121 A HA -0.253 4.067 4.320 0.000 0.000 0.217 121 A C 2.180 179.788 177.584 0.040 0.000 1.181 121 A CA 2.046 54.102 52.037 0.033 0.000 0.623 121 A CB -0.445 18.575 19.000 0.034 0.000 0.818 121 A HN 0.667 nan 8.150 nan 0.000 0.443 122 E N -0.403 119.841 120.200 0.072 0.000 2.028 122 E HA -0.061 4.289 4.350 0.000 0.000 0.190 122 E C 2.039 178.671 176.600 0.052 0.000 0.984 122 E CA 1.042 57.496 56.400 0.090 0.000 0.800 122 E CB -0.235 29.582 29.700 0.194 0.000 0.758 122 E HN 0.598 nan 8.360 nan 0.000 0.448 123 L N 0.775 122.004 121.223 0.010 0.000 2.044 123 L HA -0.132 4.208 4.340 0.000 0.000 0.205 123 L C 2.352 179.220 176.870 -0.003 0.000 1.075 123 L CA 0.551 55.373 54.840 -0.031 0.000 0.747 123 L CB -0.212 41.782 42.059 -0.108 0.000 0.903 123 L HN 0.180 nan 8.230 nan 0.000 0.435 124 I N -0.085 120.481 120.570 -0.006 0.000 2.500 124 I HA -0.075 4.095 4.170 0.000 0.000 0.252 124 I C 2.614 178.728 176.117 -0.006 0.000 1.142 124 I CA 1.325 62.616 61.300 -0.014 0.000 1.451 124 I CB -1.950 36.039 38.000 -0.018 0.000 1.093 124 I HN 0.202 nan 8.210 nan 0.000 0.430 125 G N 1.470 110.273 108.800 0.005 0.000 2.433 125 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 125 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 125 G C 1.756 176.660 174.900 0.006 0.000 1.186 125 G CA 1.877 46.982 45.100 0.008 0.000 0.779 125 G HN 0.459 nan 8.290 nan 0.000 0.543 126 T N -0.858 113.704 114.554 0.013 0.000 2.777 126 T HA -0.087 4.264 4.350 0.000 0.000 0.266 126 T C 2.056 176.764 174.700 0.014 0.000 1.040 126 T CA 1.432 63.542 62.100 0.016 0.000 1.141 126 T CB -0.296 68.601 68.868 0.048 0.000 0.868 126 T HN 0.206 nan 8.240 nan 0.000 0.444 127 N N 1.294 120.001 118.700 0.011 0.000 2.416 127 N HA 0.254 4.994 4.740 0.000 0.000 0.177 127 N C 1.627 177.122 175.510 -0.026 0.000 1.036 127 N CA 1.122 54.164 53.050 -0.013 0.000 0.901 127 N CB 0.183 38.640 38.487 -0.050 0.000 0.976 127 N HN 0.677 nan 8.380 nan 0.000 0.444 128 A N -0.156 122.656 122.820 -0.013 0.000 1.773 128 A HA 0.293 4.613 4.320 0.000 0.000 0.210 128 A C 1.841 179.447 177.584 0.036 0.000 1.775 128 A CA -0.209 51.825 52.037 -0.006 0.000 1.157 128 A CB -0.116 18.864 19.000 -0.033 0.000 1.119 128 A HN 0.001 nan 8.150 nan 0.000 0.501 129 I N 0.865 121.453 120.570 0.031 0.000 2.286 129 I HA -0.134 4.036 4.170 0.000 0.000 0.245 129 I C 2.875 179.074 176.117 0.137 0.000 1.104 129 I CA 1.166 62.518 61.300 0.087 0.000 1.397 129 I CB -0.232 37.795 38.000 0.046 0.000 1.072 129 I HN 0.340 nan 8.210 nan 0.000 0.417 130 A N 1.394 124.248 122.820 0.056 0.000 1.883 130 A HA -0.113 4.207 4.320 0.000 0.000 0.217 130 A C 0.092 177.684 177.584 0.013 0.000 1.186 130 A CA 1.757 53.803 52.037 0.016 0.000 0.624 130 A CB -1.945 17.034 19.000 -0.035 0.000 0.822 130 A HN 0.245 nan 8.150 nan 0.000 0.444 131 P HA -0.188 nan 4.420 nan 0.000 0.216 131 P C 1.489 178.815 177.300 0.044 0.000 1.153 131 P CA 1.291 64.395 63.100 0.007 0.000 0.858 131 P CB -0.170 31.533 31.700 0.005 0.000 0.789 132 F N 0.135 120.059 119.950 -0.043 0.000 2.102 132 F HA -0.168 4.359 4.527 0.000 0.000 0.298 132 F C 1.902 177.687 175.800 -0.024 0.000 1.105 132 F CA 1.543 59.524 58.000 -0.032 0.000 1.239 132 F CB -0.996 37.988 39.000 -0.027 0.000 0.991 132 F HN -0.253 nan 8.300 nan 0.000 0.474 133 L N -0.093 121.040 121.223 -0.149 0.000 2.056 133 L HA -0.201 4.139 4.340 0.000 0.000 0.207 133 L C 2.507 179.266 176.870 -0.184 0.000 1.078 133 L CA 1.053 55.742 54.840 -0.252 0.000 0.749 133 L CB -0.775 41.256 42.059 -0.047 0.000 0.901 133 L HN 0.235 nan 8.230 nan 0.000 0.433 134 L N -0.831 120.329 121.223 -0.104 0.000 2.046 134 L HA -0.205 4.135 4.340 0.000 0.000 0.208 134 L C 2.623 179.466 176.870 -0.045 0.000 1.077 134 L CA 1.446 56.250 54.840 -0.060 0.000 0.747 134 L CB -0.855 41.169 42.059 -0.060 0.000 0.896 134 L HN 0.253 nan 8.230 nan 0.000 0.432 135 T N -0.430 114.062 114.554 -0.105 0.000 2.708 135 T HA -0.205 4.145 4.350 0.000 0.000 0.266 135 T C 1.947 176.596 174.700 -0.085 0.000 1.037 135 T CA 1.436 63.482 62.100 -0.090 0.000 1.146 135 T CB -0.169 68.634 68.868 -0.107 0.000 0.865 135 T HN 0.215 nan 8.240 nan 0.000 0.435 136 M N 0.948 120.401 119.600 -0.246 0.000 2.065 136 M HA -0.123 4.357 4.480 0.000 0.000 0.259 136 M C 2.695 178.919 176.300 -0.127 0.000 1.069 136 M CA 1.473 56.625 55.300 -0.247 0.000 1.110 136 M CB -0.471 31.891 32.600 -0.397 0.000 1.328 136 M HN 0.150 nan 8.290 nan 0.000 0.405 137 S N 0.112 115.759 115.700 -0.088 0.000 2.383 137 S HA -0.129 4.341 4.470 0.000 0.000 0.227 137 S C 1.603 176.218 174.600 0.025 0.000 1.026 137 S CA 1.142 59.317 58.200 -0.041 0.000 0.981 137 S CB -0.469 62.717 63.200 -0.023 0.000 0.818 137 S HN 0.425 nan 8.310 nan 0.000 0.472 138 F N 2.497 122.414 119.950 -0.054 0.000 2.095 138 F HA -0.168 4.359 4.527 0.000 0.000 0.298 138 F C 2.321 178.102 175.800 -0.031 0.000 1.104 138 F CA 1.333 59.334 58.000 0.003 0.000 1.232 138 F CB -0.580 38.414 39.000 -0.010 0.000 0.987 138 F HN 0.187 nan 8.300 nan 0.000 0.475 139 A N -0.390 122.486 122.820 0.093 0.000 1.898 139 A HA -0.222 4.098 4.320 0.000 0.000 0.216 139 A C 2.050 179.499 177.584 -0.226 0.000 1.181 139 A CA 1.596 53.578 52.037 -0.092 0.000 0.620 139 A CB -0.967 17.954 19.000 -0.132 0.000 0.819 139 A HN 0.521 nan 8.150 nan 0.000 0.442 140 Q N 0.187 119.879 119.800 -0.181 0.000 2.170 140 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 140 Q C 1.938 177.816 176.000 -0.203 0.000 0.976 140 Q CA 1.559 57.252 55.803 -0.183 0.000 0.858 140 Q CB -0.240 28.411 28.738 -0.146 0.000 0.907 140 Q HN 0.620 nan 8.270 nan 0.000 0.433 141 R N -0.109 120.248 120.500 -0.238 0.000 2.307 141 R HA 0.040 4.380 4.340 0.000 0.000 0.199 141 R C 0.370 176.532 176.300 -0.229 0.000 1.000 141 R CA 0.255 56.160 56.100 -0.326 0.000 1.023 141 R CB 0.144 30.131 30.300 -0.522 0.000 0.908 141 R HN 0.350 nan 8.270 nan 0.000 0.473 153 N N 2.591 121.319 118.700 0.046 0.000 2.690 153 N HA 0.390 5.130 4.740 0.000 0.000 0.255 153 N C -1.396 174.174 175.510 0.100 0.000 1.195 153 N CA -0.408 52.677 53.050 0.059 0.000 0.790 153 N CB 0.435 38.946 38.487 0.041 0.000 1.216 153 N HN 0.738 nan 8.380 nan 0.000 0.528 154 L N 1.652 122.948 121.223 0.122 0.000 2.292 154 L HA 0.600 4.940 4.340 0.000 0.000 0.284 154 L C 0.410 177.377 176.870 0.161 0.000 1.065 154 L CA -0.427 54.539 54.840 0.210 0.000 0.806 154 L CB 1.178 43.385 42.059 0.246 0.000 1.175 154 L HN 0.595 nan 8.230 nan 0.000 0.431 155 S N 3.307 119.081 115.700 0.123 0.000 2.588 155 S HA 0.710 5.180 4.470 0.000 0.000 0.269 155 S C -1.091 173.374 174.600 -0.225 0.000 1.157 155 S CA -0.905 57.275 58.200 -0.034 0.000 0.824 155 S CB 1.622 64.797 63.200 -0.042 0.000 1.126 155 S HN 0.410 nan 8.310 nan 0.000 0.464 156 I N 1.416 121.833 120.570 -0.255 0.000 2.509 156 I HA 0.629 4.799 4.170 0.000 0.000 0.293 156 I C -1.147 174.857 176.117 -0.188 0.000 1.020 156 I CA -1.157 59.952 61.300 -0.318 0.000 1.088 156 I CB 2.191 39.973 38.000 -0.364 0.000 1.267 156 I HN 0.510 nan 8.210 nan 0.000 0.430 157 V N 5.063 124.876 119.914 -0.168 0.000 2.483 157 V HA 0.399 4.519 4.120 0.000 0.000 0.297 157 V C -0.500 175.534 176.094 -0.101 0.000 1.027 157 V CA -0.787 61.445 62.300 -0.114 0.000 0.855 157 V CB 1.759 33.523 31.823 -0.098 0.000 0.995 157 V HN 0.627 nan 8.190 nan 0.000 0.424 158 N N 4.265 122.917 118.700 -0.080 0.000 2.421 158 N HA 0.433 5.173 4.740 0.000 0.000 0.285 158 N C -0.823 174.653 175.510 -0.057 0.000 1.027 158 N CA -0.590 52.419 53.050 -0.068 0.000 0.918 158 N CB 2.158 40.608 38.487 -0.062 0.000 1.152 158 N HN 0.422 nan 8.380 nan 0.000 0.485 159 L N 2.669 123.862 121.223 -0.050 0.000 2.342 159 L HA 0.237 4.577 4.340 0.000 0.000 0.285 159 L C 0.666 177.505 176.870 -0.051 0.000 1.095 159 L CA -0.048 54.765 54.840 -0.045 0.000 0.843 159 L CB -0.467 41.571 42.059 -0.035 0.000 1.201 159 L HN 0.536 nan 8.230 nan 0.000 0.445 160 C N 2.458 121.722 119.300 -0.060 0.000 2.108 160 C HA 0.516 4.976 4.460 0.000 0.000 0.348 160 C C 0.508 175.452 174.990 -0.076 0.000 2.883 160 C CA -0.473 58.496 59.018 -0.080 0.000 1.843 160 C CB 1.532 29.223 27.740 -0.083 0.000 2.291 160 C HN 0.752 nan 8.230 nan 0.000 0.353 161 D N -1.284 119.062 120.400 -0.089 0.000 2.891 161 D HA 0.381 5.021 4.640 0.000 0.000 0.224 161 D C 0.130 176.387 176.300 -0.072 0.000 1.321 161 D CA -0.161 53.798 54.000 -0.069 0.000 0.929 161 D CB 1.641 42.421 40.800 -0.033 0.000 1.551 161 D HN 0.531 nan 8.370 nan 0.000 0.574 162 A N 3.840 126.625 122.820 -0.059 0.000 2.067 162 A HA -0.076 4.244 4.320 0.000 0.000 0.219 162 A C 1.534 179.104 177.584 -0.023 0.000 1.158 162 A CA 0.885 52.897 52.037 -0.042 0.000 0.661 162 A CB -0.158 18.823 19.000 -0.032 0.000 0.801 162 A HN 0.559 nan 8.150 nan 0.000 0.452 163 M N -0.451 119.139 119.600 -0.017 0.000 2.493 163 M HA 0.141 4.621 4.480 0.000 0.000 0.244 163 M C 1.533 177.855 176.300 0.037 0.000 1.182 163 M CA 0.096 55.412 55.300 0.026 0.000 0.981 163 M CB -0.422 32.197 32.600 0.033 0.000 1.551 163 M HN 0.229 nan 8.290 nan 0.000 0.476 164 V N 1.201 121.101 119.914 -0.023 0.000 2.594 164 V HA -0.206 3.914 4.120 0.000 0.000 0.253 164 V C 1.170 177.325 176.094 0.102 0.000 1.069 164 V CA 1.909 64.178 62.300 -0.051 0.000 1.082 164 V CB -0.109 31.513 31.823 -0.335 0.000 0.680 164 V HN 0.371 nan 8.190 nan 0.000 0.469 165 D N -0.546 119.903 120.400 0.082 0.000 2.349 165 D HA 0.120 4.760 4.640 0.000 0.000 0.214 165 D C 0.479 176.849 176.300 0.116 0.000 1.063 165 D CA 0.226 54.309 54.000 0.139 0.000 0.847 165 D CB 0.397 41.258 40.800 0.103 0.000 0.933 165 D HN 0.557 nan 8.370 nan 0.000 0.513 166 Q N 1.043 120.910 119.800 0.113 0.000 3.230 166 Q HA 0.222 4.562 4.340 0.000 0.000 0.303 166 Q C -2.481 173.603 176.000 0.140 0.000 0.884 166 Q CA -1.230 54.642 55.803 0.116 0.000 0.859 166 Q CB 2.177 30.979 28.738 0.108 0.000 1.432 166 Q HN 0.062 nan 8.270 nan 0.000 0.403 167 P HA 0.153 nan 4.420 nan 0.000 0.276 167 P C -0.262 177.146 177.300 0.180 0.000 1.252 167 P CA -0.452 62.752 63.100 0.173 0.000 0.802 167 P CB 1.042 32.861 31.700 0.199 0.000 1.035 168 C N 1.871 121.265 119.300 0.157 0.000 2.662 168 C HA 0.174 4.634 4.460 0.000 0.000 0.420 168 C C 1.205 176.367 174.990 0.286 0.000 1.314 168 C CA -0.216 58.891 59.018 0.148 0.000 1.963 168 C CB -1.120 26.485 27.740 -0.226 0.000 2.686 168 C HN 0.597 nan 8.230 nan 0.000 0.609 169 M N 3.988 123.755 119.600 0.278 0.000 2.252 169 M HA 0.381 4.861 4.480 0.000 0.000 0.348 169 M C 0.917 177.415 176.300 0.330 0.000 1.334 169 M CA 1.247 56.699 55.300 0.252 0.000 1.071 169 M CB -0.396 32.312 32.600 0.180 0.000 1.763 169 M HN 1.176 nan 8.290 nan 0.000 0.452 170 A N 4.192 127.139 122.820 0.211 0.000 2.945 170 A HA -0.220 4.100 4.320 0.000 0.000 0.251 170 A C 0.179 177.753 177.584 -0.017 0.000 1.355 170 A CA 1.260 53.346 52.037 0.081 0.000 0.905 170 A CB -2.709 16.293 19.000 0.004 0.000 1.104 170 A HN 0.816 nan 8.150 nan 0.000 0.733 171 F N 0.959 120.936 119.950 0.045 0.000 2.963 171 F HA 0.219 4.746 4.527 0.000 0.000 0.321 171 F C 1.839 177.701 175.800 0.104 0.000 1.234 171 F CA 0.554 58.585 58.000 0.052 0.000 1.296 171 F CB 0.395 39.442 39.000 0.078 0.000 0.981 171 F HN 0.402 nan 8.300 nan 0.000 0.507 172 S N -0.362 115.428 115.700 0.150 0.000 2.356 172 S HA -0.214 4.256 4.470 0.000 0.000 0.223 172 S C 1.941 176.599 174.600 0.097 0.000 1.032 172 S CA 1.108 59.376 58.200 0.114 0.000 1.005 172 S CB -0.526 62.707 63.200 0.056 0.000 0.867 172 S HN 0.500 nan 8.310 nan 0.000 0.449 173 L N -0.260 121.001 121.223 0.062 0.000 2.056 173 L HA -0.058 4.282 4.340 0.000 0.000 0.207 173 L C 2.666 179.577 176.870 0.067 0.000 1.078 173 L CA 1.828 56.690 54.840 0.036 0.000 0.749 173 L CB -0.706 41.352 42.059 -0.001 0.000 0.901 173 L HN 0.338 nan 8.230 nan 0.000 0.433 174 Y N 1.308 121.617 120.300 0.016 0.000 2.081 174 Y HA -0.366 4.184 4.550 0.000 0.000 0.280 174 Y C 2.508 178.484 175.900 0.127 0.000 1.163 174 Y CA 2.246 60.398 58.100 0.087 0.000 1.135 174 Y CB -0.390 38.208 38.460 0.230 0.000 0.970 174 Y HN 0.221 nan 8.280 nan 0.000 0.498 175 N N -0.149 118.617 118.700 0.111 0.000 2.120 175 N HA -0.210 4.530 4.740 0.000 0.000 0.188 175 N C 1.778 177.324 175.510 0.060 0.000 1.024 175 N CA 2.071 55.156 53.050 0.059 0.000 0.852 175 N CB -0.327 38.289 38.487 0.216 0.000 1.003 175 N HN 0.493 nan 8.380 nan 0.000 0.424 176 M N -0.728 118.890 119.600 0.031 0.000 2.080 176 M HA -0.072 4.408 4.480 0.000 0.000 0.260 176 M C 2.188 178.479 176.300 -0.015 0.000 1.068 176 M CA 1.829 57.133 55.300 0.006 0.000 1.109 176 M CB -0.675 31.917 32.600 -0.013 0.000 1.342 176 M HN 0.307 nan 8.290 nan 0.000 0.405 177 G N 0.345 109.099 108.800 -0.077 0.000 2.421 177 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 177 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 177 G C 1.667 176.480 174.900 -0.144 0.000 1.171 177 G CA 0.736 45.772 45.100 -0.106 0.000 0.775 177 G HN 0.241 nan 8.290 nan 0.000 0.543 178 K N 0.128 120.370 120.400 -0.264 0.000 2.097 178 K HA -0.038 4.282 4.320 0.000 0.000 0.205 178 K C 2.119 178.616 176.600 -0.170 0.000 1.050 178 K CA 1.045 57.172 56.287 -0.266 0.000 0.938 178 K CB -0.547 31.702 32.500 -0.418 0.000 0.718 178 K HN 0.446 nan 8.250 nan 0.000 0.442 179 H N 0.606 119.600 119.070 -0.127 0.000 2.353 179 H HA -0.038 4.518 4.556 0.000 0.000 0.300 179 H C 1.945 177.232 175.328 -0.068 0.000 1.090 179 H CA 1.830 57.832 56.048 -0.077 0.000 1.327 179 H CB -0.071 29.657 29.762 -0.057 0.000 1.383 179 H HN 0.267 nan 8.280 nan 0.000 0.508 180 A N 0.458 123.305 122.820 0.045 0.000 1.940 180 A HA -0.172 4.148 4.320 0.000 0.000 0.219 180 A C 2.234 179.804 177.584 -0.023 0.000 1.176 180 A CA 1.590 53.624 52.037 -0.005 0.000 0.631 180 A CB -0.745 18.235 19.000 -0.032 0.000 0.814 180 A HN 0.365 nan 8.150 nan 0.000 0.446 181 L N -0.168 121.029 121.223 -0.044 0.000 2.141 181 L HA -0.086 4.254 4.340 0.000 0.000 0.209 181 L C 2.370 179.212 176.870 -0.046 0.000 1.094 181 L CA 1.572 56.384 54.840 -0.046 0.000 0.763 181 L CB -0.418 41.600 42.059 -0.069 0.000 0.908 181 L HN 0.165 nan 8.230 nan 0.000 0.437 182 V N -0.135 119.741 119.914 -0.062 0.000 2.295 182 V HA -0.240 3.880 4.120 0.000 0.000 0.246 182 V C 2.616 178.696 176.094 -0.022 0.000 1.049 182 V CA 1.848 64.116 62.300 -0.054 0.000 1.024 182 V CB -1.659 30.113 31.823 -0.085 0.000 0.648 182 V HN 0.607 nan 8.190 nan 0.000 0.447 183 G N -0.086 108.710 108.800 -0.007 0.000 2.446 183 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 183 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 183 G C 1.595 176.498 174.900 0.005 0.000 1.168 183 G CA 1.269 46.370 45.100 0.002 0.000 0.771 183 G HN 0.450 nan 8.290 nan 0.000 0.551 184 L N 1.016 122.243 121.223 0.008 0.000 2.046 184 L HA -0.021 4.320 4.340 0.000 0.000 0.208 184 L C 2.899 179.782 176.870 0.022 0.000 1.077 184 L CA 2.660 57.521 54.840 0.036 0.000 0.747 184 L CB -1.035 41.057 42.059 0.054 0.000 0.896 184 L HN 0.201 nan 8.230 nan 0.000 0.432 185 T N -0.564 113.989 114.554 -0.003 0.000 2.684 185 T HA -0.251 4.099 4.350 0.000 0.000 0.267 185 T C 1.814 176.510 174.700 -0.008 0.000 1.036 185 T CA 2.028 64.119 62.100 -0.015 0.000 1.148 185 T CB -0.241 68.610 68.868 -0.029 0.000 0.863 185 T HN 0.510 nan 8.240 nan 0.000 0.436 186 Q N 0.510 120.308 119.800 -0.003 0.000 2.046 186 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 186 Q C 2.832 178.839 176.000 0.011 0.000 0.975 186 Q CA 1.399 57.202 55.803 0.001 0.000 0.836 186 Q CB -0.208 28.531 28.738 0.002 0.000 0.896 186 Q HN 0.373 nan 8.270 nan 0.000 0.428 187 S N 0.785 116.497 115.700 0.020 0.000 2.356 187 S HA -0.165 4.305 4.470 0.000 0.000 0.223 187 S C 2.052 176.678 174.600 0.043 0.000 1.032 187 S CA 1.133 59.353 58.200 0.034 0.000 1.005 187 S CB -0.283 62.944 63.200 0.044 0.000 0.867 187 S HN 0.496 nan 8.310 nan 0.000 0.449 188 A N 1.360 124.206 122.820 0.043 0.000 1.930 188 A HA 0.217 4.537 4.320 0.000 0.000 0.217 188 A C 2.323 179.925 177.584 0.030 0.000 1.175 188 A CA 1.514 53.575 52.037 0.040 0.000 0.627 188 A CB -0.979 18.036 19.000 0.026 0.000 0.815 188 A HN 0.494 nan 8.150 nan 0.000 0.443 189 A N -0.040 122.787 122.820 0.012 0.000 1.883 189 A HA -0.114 4.206 4.320 0.000 0.000 0.217 189 A C 2.189 179.781 177.584 0.013 0.000 1.186 189 A CA 1.607 53.646 52.037 0.003 0.000 0.624 189 A CB -0.634 18.358 19.000 -0.014 0.000 0.822 189 A HN 0.475 nan 8.150 nan 0.000 0.444 190 L N -1.200 120.033 121.223 0.017 0.000 2.017 190 L HA -0.199 4.141 4.340 0.000 0.000 0.208 190 L C 2.736 179.632 176.870 0.043 0.000 1.073 190 L CA 1.997 56.849 54.840 0.020 0.000 0.745 190 L CB -0.380 41.691 42.059 0.020 0.000 0.894 190 L HN 0.602 nan 8.230 nan 0.000 0.432 191 E N 0.040 120.279 120.200 0.065 0.000 2.216 191 E HA -0.140 4.210 4.350 0.000 0.000 0.192 191 E C 2.113 178.819 176.600 0.177 0.000 0.988 191 E CA 0.581 57.042 56.400 0.102 0.000 0.834 191 E CB 0.178 29.934 29.700 0.094 0.000 0.772 191 E HN 0.468 nan 8.360 nan 0.000 0.479 192 L N -0.158 121.158 121.223 0.155 0.000 2.529 192 L HA 0.219 4.559 4.340 0.000 0.000 0.223 192 L C 2.369 179.376 176.870 0.228 0.000 1.113 192 L CA 0.289 55.275 54.840 0.242 0.000 0.861 192 L CB -0.063 42.074 42.059 0.130 0.000 1.012 192 L HN 0.131 nan 8.230 nan 0.000 0.461 193 A N 1.555 124.441 122.820 0.110 0.000 1.917 193 A HA -0.153 4.167 4.320 0.000 0.000 0.219 193 A C -0.089 177.511 177.584 0.026 0.000 1.182 193 A CA 1.762 53.827 52.037 0.046 0.000 0.633 193 A CB -1.701 17.294 19.000 -0.007 0.000 0.819 193 A HN 0.282 nan 8.150 nan 0.000 0.448 194 P HA -0.105 nan 4.420 nan 0.000 0.222 194 P C 0.352 177.496 177.300 -0.260 0.000 1.147 194 P CA 0.931 63.926 63.100 -0.176 0.000 0.790 194 P CB -0.190 31.308 31.700 -0.336 0.000 0.780 195 Y N -1.533 118.776 120.300 0.015 0.000 2.490 195 Y HA 0.334 4.884 4.550 0.000 0.000 0.281 195 Y C 1.856 177.773 175.900 0.028 0.000 1.174 195 Y CA 0.402 58.515 58.100 0.021 0.000 1.295 195 Y CB -0.619 37.859 38.460 0.029 0.000 1.062 195 Y HN -0.029 nan 8.280 nan 0.000 0.522 196 G N 1.120 110.000 108.800 0.133 0.000 2.160 196 G HA2 -0.312 3.648 3.960 0.000 0.000 0.251 196 G HA3 -0.312 3.648 3.960 0.000 0.000 0.251 196 G C -0.049 174.919 174.900 0.114 0.000 1.008 196 G CA 0.068 45.224 45.100 0.092 0.000 0.724 196 G HN 0.367 nan 8.290 nan 0.000 0.514 197 I N 1.042 121.705 120.570 0.155 0.000 2.304 197 I HA 0.357 4.527 4.170 0.000 0.000 0.291 197 I C 1.035 177.198 176.117 0.078 0.000 1.018 197 I CA -0.667 60.726 61.300 0.156 0.000 1.260 197 I CB 0.771 38.906 38.000 0.226 0.000 1.390 197 I HN 0.039 nan 8.210 nan 0.000 0.475 198 R N 4.895 125.416 120.500 0.035 0.000 2.459 198 R HA 0.681 5.021 4.340 0.000 0.000 0.281 198 R C -1.020 175.257 176.300 -0.039 0.000 1.050 198 R CA -0.704 55.387 56.100 -0.015 0.000 1.055 198 R CB 1.700 31.979 30.300 -0.035 0.000 1.045 198 R HN 0.341 nan 8.270 nan 0.000 0.495 199 V N 3.135 123.021 119.914 -0.047 0.000 2.524 199 V HA 0.357 4.477 4.120 0.000 0.000 0.297 199 V C -0.585 175.475 176.094 -0.055 0.000 1.035 199 V CA -0.892 61.370 62.300 -0.063 0.000 0.867 199 V CB 1.484 33.278 31.823 -0.049 0.000 1.004 199 V HN 0.799 nan 8.190 nan 0.000 0.426 200 N N 2.080 120.742 118.700 -0.064 0.000 2.697 200 N HA 0.776 5.516 4.740 0.000 0.000 0.272 200 N C -0.337 175.145 175.510 -0.047 0.000 1.381 200 N CA -0.380 52.642 53.050 -0.047 0.000 0.797 200 N CB 2.884 41.346 38.487 -0.042 0.000 1.523 200 N HN 0.795 nan 8.380 nan 0.000 0.518 201 G N -0.581 108.200 108.800 -0.032 0.000 2.574 201 G HA2 0.604 4.564 3.960 0.000 0.000 0.299 201 G HA3 0.604 4.564 3.960 0.000 0.000 0.299 201 G C -1.411 173.477 174.900 -0.020 0.000 1.298 201 G CA -0.333 44.746 45.100 -0.035 0.000 0.952 201 G HN 0.247 nan 8.290 nan 0.000 0.477 202 V N 0.367 120.265 119.914 -0.026 0.000 2.487 202 V HA 0.700 4.820 4.120 0.000 0.000 0.298 202 V C 0.099 176.173 176.094 -0.034 0.000 1.028 202 V CA -0.719 61.569 62.300 -0.018 0.000 0.860 202 V CB 1.543 33.358 31.823 -0.013 0.000 0.991 202 V HN 1.160 nan 8.190 nan 0.000 0.427 203 A N 7.208 130.008 122.820 -0.034 0.000 2.508 203 A HA 0.820 5.140 4.320 0.000 0.000 0.336 203 A C -2.745 174.809 177.584 -0.049 0.000 1.360 203 A CA -1.643 50.365 52.037 -0.047 0.000 0.841 203 A CB 0.535 19.506 19.000 -0.048 0.000 1.136 203 A HN 0.596 nan 8.150 nan 0.000 0.489 204 P HA 0.257 nan 4.420 nan 0.000 0.272 204 P C 0.994 178.242 177.300 -0.087 0.000 1.230 204 P CA 0.286 63.341 63.100 -0.074 0.000 0.788 204 P CB 1.228 32.871 31.700 -0.095 0.000 0.949 205 G N 0.450 109.199 108.800 -0.085 0.000 2.600 205 G HA2 0.153 4.113 3.960 0.000 0.000 0.225 205 G HA3 0.153 4.113 3.960 0.000 0.000 0.225 205 G C -0.431 174.361 174.900 -0.179 0.000 1.623 205 G CA 0.203 45.245 45.100 -0.097 0.000 0.903 205 G HN 0.482 nan 8.290 nan 0.000 0.574 206 V N 0.822 120.649 119.914 -0.145 0.000 2.384 206 V HA 0.632 4.752 4.120 0.000 0.000 0.287 206 V C 0.058 176.078 176.094 -0.124 0.000 1.020 206 V CA -0.133 62.050 62.300 -0.194 0.000 0.850 206 V CB 1.359 33.095 31.823 -0.146 0.000 0.987 206 V HN 0.541 nan 8.190 nan 0.000 0.436 207 S N 5.115 120.727 115.700 -0.146 0.000 3.986 207 S HA 0.590 5.060 4.470 0.000 0.000 0.228 207 S C -0.208 174.331 174.600 -0.102 0.000 1.044 207 S CA -0.679 57.461 58.200 -0.101 0.000 1.556 207 S CB 0.537 63.681 63.200 -0.094 0.000 1.056 207 S HN 0.538 nan 8.310 nan 0.000 0.715 208 L N 2.791 123.961 121.223 -0.088 0.000 2.584 208 L HA 0.164 4.504 4.340 0.000 0.000 0.272 208 L C -0.318 176.493 176.870 -0.098 0.000 1.195 208 L CA -0.079 54.718 54.840 -0.071 0.000 0.920 208 L CB -0.338 41.688 42.059 -0.055 0.000 1.173 208 L HN 0.486 nan 8.230 nan 0.000 0.489 209 L N 5.720 126.896 121.223 -0.078 0.000 2.452 209 L HA 0.204 4.544 4.340 0.000 0.000 0.267 209 L C -1.817 175.015 176.870 -0.063 0.000 1.188 209 L CA -1.611 53.173 54.840 -0.093 0.000 0.821 209 L CB 0.091 42.125 42.059 -0.042 0.000 1.102 209 L HN 0.405 nan 8.230 nan 0.000 0.470 210 P HA 0.010 nan 4.420 nan 0.000 0.271 210 P C 0.717 178.039 177.300 0.035 0.000 1.216 210 P CA -0.335 62.767 63.100 0.004 0.000 0.776 210 P CB 0.727 32.483 31.700 0.093 0.000 0.881 211 V N 2.304 122.243 119.914 0.041 0.000 2.490 211 V HA -0.249 3.871 4.120 0.000 0.000 0.250 211 V C 2.104 178.226 176.094 0.047 0.000 1.061 211 V CA 2.619 64.941 62.300 0.037 0.000 1.064 211 V CB -1.361 30.483 31.823 0.034 0.000 0.670 211 V HN 0.700 nan 8.190 nan 0.000 0.461 212 A N -1.092 121.767 122.820 0.066 0.000 2.169 212 A HA 0.174 4.494 4.320 0.000 0.000 0.212 212 A C 1.312 178.941 177.584 0.075 0.000 1.153 212 A CA 0.105 52.182 52.037 0.066 0.000 0.756 212 A CB -0.282 18.762 19.000 0.073 0.000 0.813 212 A HN 0.524 nan 8.150 nan 0.000 0.471 213 M N 0.761 120.412 119.600 0.085 0.000 2.238 213 M HA 0.404 4.884 4.480 0.000 0.000 0.347 213 M C 0.644 176.993 176.300 0.081 0.000 1.173 213 M CA 0.076 55.435 55.300 0.099 0.000 1.147 213 M CB 0.603 33.267 32.600 0.106 0.000 1.547 213 M HN 0.253 nan 8.290 nan 0.000 0.455 214 G N 2.305 111.156 108.800 0.085 0.000 2.527 214 G HA2 0.366 4.326 3.960 0.000 0.000 0.248 214 G HA3 0.366 4.326 3.960 0.000 0.000 0.248 214 G C 0.624 175.566 174.900 0.070 0.000 1.231 214 G CA 0.175 45.316 45.100 0.067 0.000 0.838 214 G HN 1.025 nan 8.290 nan 0.000 0.570 215 E N 0.172 120.403 120.200 0.053 0.000 2.085 215 E HA -0.140 4.210 4.350 0.000 0.000 0.194 215 E C 2.418 179.050 176.600 0.054 0.000 0.994 215 E CA 2.455 58.884 56.400 0.049 0.000 0.801 215 E CB -1.194 28.527 29.700 0.035 0.000 0.743 215 E HN 0.896 nan 8.360 nan 0.000 0.453 216 E N -0.018 120.211 120.200 0.048 0.000 2.106 216 E HA -0.010 4.340 4.350 0.000 0.000 0.192 216 E C 2.252 178.885 176.600 0.054 0.000 0.984 216 E CA 2.141 58.565 56.400 0.040 0.000 0.806 216 E CB -1.185 28.531 29.700 0.027 0.000 0.750 216 E HN 0.881 nan 8.360 nan 0.000 0.458 217 E N 1.444 121.693 120.200 0.082 0.000 2.077 217 E HA -0.210 4.140 4.350 0.000 0.000 0.193 217 E C 2.166 178.896 176.600 0.216 0.000 0.989 217 E CA 1.491 57.971 56.400 0.133 0.000 0.800 217 E CB -0.616 29.188 29.700 0.174 0.000 0.746 217 E HN 0.651 nan 8.360 nan 0.000 0.452 218 K N 0.154 120.661 120.400 0.179 0.000 2.032 218 K HA -0.144 4.176 4.320 0.000 0.000 0.209 218 K C 2.069 178.766 176.600 0.160 0.000 1.048 218 K CA 1.463 57.856 56.287 0.177 0.000 0.927 218 K CB -0.115 32.444 32.500 0.099 0.000 0.712 218 K HN 0.313 nan 8.250 nan 0.000 0.441 219 D N 0.644 121.102 120.400 0.097 0.000 2.178 219 D HA -0.108 4.532 4.640 0.000 0.000 0.202 219 D C 1.803 178.132 176.300 0.049 0.000 0.974 219 D CA 0.892 54.932 54.000 0.065 0.000 0.841 219 D CB 0.051 40.873 40.800 0.037 0.000 0.953 219 D HN 0.041 nan 8.370 nan 0.000 0.478 220 K N -0.138 120.274 120.400 0.021 0.000 2.057 220 K HA -0.145 4.175 4.320 0.000 0.000 0.207 220 K C 2.199 178.732 176.600 -0.112 0.000 1.049 220 K CA 0.689 56.926 56.287 -0.084 0.000 0.931 220 K CB -0.492 31.912 32.500 -0.160 0.000 0.714 220 K HN 0.335 nan 8.250 nan 0.000 0.440 221 W N 1.306 122.603 121.300 -0.005 0.000 2.379 221 W HA -0.093 4.567 4.660 0.000 0.000 0.307 221 W C 2.513 179.022 176.519 -0.017 0.000 1.200 221 W CA 0.874 58.212 57.345 -0.013 0.000 1.297 221 W CB -0.169 29.281 29.460 -0.016 0.000 1.140 221 W HN 0.082 nan 8.180 nan 0.000 0.507 222 R N 0.046 120.676 120.500 0.216 0.000 2.091 222 R HA -0.139 4.201 4.340 0.000 0.000 0.238 222 R C 2.096 178.439 176.300 0.071 0.000 1.136 222 R CA 1.441 57.614 56.100 0.121 0.000 0.959 222 R CB -0.507 29.841 30.300 0.081 0.000 0.856 222 R HN 0.155 nan 8.270 nan 0.000 0.437 223 R N 0.648 121.171 120.500 0.039 0.000 2.237 223 R HA -0.082 4.258 4.340 0.000 0.000 0.219 223 R C 1.652 177.948 176.300 -0.008 0.000 1.080 223 R CA 1.008 57.111 56.100 0.005 0.000 0.995 223 R CB 0.056 30.346 30.300 -0.017 0.000 0.875 223 R HN 0.217 nan 8.270 nan 0.000 0.462 224 K N 0.042 120.443 120.400 0.002 0.000 2.365 224 K HA 0.062 4.382 4.320 0.000 0.000 0.197 224 K C 0.228 176.840 176.600 0.019 0.000 1.042 224 K CA 0.277 56.557 56.287 -0.012 0.000 0.987 224 K CB 0.522 33.005 32.500 -0.029 0.000 0.779 224 K HN -0.080 nan 8.250 nan 0.000 0.484 225 V N 3.321 123.261 119.914 0.043 0.000 2.427 225 V HA 0.036 4.156 4.120 0.000 0.000 0.268 225 V C -1.682 174.419 176.094 0.012 0.000 1.046 225 V CA -1.172 61.151 62.300 0.038 0.000 0.970 225 V CB 1.056 32.907 31.823 0.046 0.000 1.001 225 V HN 0.015 nan 8.190 nan 0.000 0.476 226 P HA -0.107 nan 4.420 nan 0.000 0.215 226 P C 0.548 177.846 177.300 -0.004 0.000 1.153 226 P CA 0.672 63.767 63.100 -0.007 0.000 0.853 226 P CB 0.194 31.887 31.700 -0.011 0.000 0.788 227 L N -0.314 120.908 121.223 -0.001 0.000 2.375 227 L HA 0.448 4.788 4.340 0.000 0.000 0.276 227 L C 1.106 177.976 176.870 -0.001 0.000 1.162 227 L CA 0.339 55.177 54.840 -0.003 0.000 0.991 227 L CB -1.170 40.886 42.059 -0.005 0.000 1.315 227 L HN 0.282 nan 8.230 nan 0.000 0.431 228 G N 2.534 111.333 108.800 -0.001 0.000 2.176 228 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 228 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 228 G C 0.618 175.521 174.900 0.005 0.000 0.979 228 G CA -0.012 45.089 45.100 0.001 0.000 0.641 228 G HN 0.546 nan 8.290 nan 0.000 0.530 229 R N -1.252 119.253 120.500 0.008 0.000 3.416 229 R HA -0.207 4.133 4.340 0.000 0.000 0.263 229 R C 0.724 177.037 176.300 0.021 0.000 1.053 229 R CA 2.067 58.175 56.100 0.014 0.000 0.705 229 R CB -2.405 27.899 30.300 0.007 0.000 1.124 229 R HN 1.323 nan 8.270 nan 0.000 0.444 230 R N -0.858 119.655 120.500 0.022 0.000 2.764 230 R HA 0.420 4.760 4.340 0.000 0.000 0.270 230 R C -0.157 176.155 176.300 0.020 0.000 1.014 230 R CA -1.190 54.923 56.100 0.021 0.000 0.904 230 R CB 1.488 31.795 30.300 0.011 0.000 1.236 230 R HN 0.038 nan 8.270 nan 0.000 0.466 231 E N 1.794 122.004 120.200 0.015 0.000 2.374 231 E HA 0.317 4.667 4.350 0.000 0.000 0.260 231 E C -0.482 176.110 176.600 -0.014 0.000 1.101 231 E CA -0.446 55.952 56.400 -0.003 0.000 0.907 231 E CB 0.953 30.643 29.700 -0.016 0.000 1.014 231 E HN 0.657 nan 8.360 nan 0.000 0.427 232 A N 2.112 124.916 122.820 -0.026 0.000 2.477 232 A HA 0.242 4.562 4.320 0.000 0.000 0.246 232 A C 0.575 178.143 177.584 -0.028 0.000 1.078 232 A CA 0.076 52.096 52.037 -0.027 0.000 0.770 232 A CB -0.105 18.874 19.000 -0.035 0.000 1.011 232 A HN 0.729 nan 8.150 nan 0.000 0.494 233 S N 1.761 117.449 115.700 -0.021 0.000 2.589 233 S HA 0.404 4.874 4.470 0.000 0.000 0.265 233 S C 1.324 175.910 174.600 -0.023 0.000 1.342 233 S CA -0.124 58.065 58.200 -0.020 0.000 1.005 233 S CB 1.000 64.192 63.200 -0.013 0.000 0.909 233 S HN 1.631 nan 8.310 nan 0.000 0.555 234 A N 1.096 123.902 122.820 -0.023 0.000 1.940 234 A HA -0.073 4.247 4.320 0.000 0.000 0.219 234 A C 1.988 179.563 177.584 -0.016 0.000 1.176 234 A CA 1.771 53.794 52.037 -0.023 0.000 0.631 234 A CB -1.093 17.895 19.000 -0.020 0.000 0.814 234 A HN 0.902 nan 8.150 nan 0.000 0.446 235 E N -0.108 120.086 120.200 -0.010 0.000 2.150 235 E HA -0.164 4.186 4.350 0.000 0.000 0.193 235 E C 2.171 178.768 176.600 -0.005 0.000 0.985 235 E CA 1.360 57.757 56.400 -0.004 0.000 0.814 235 E CB -0.254 29.446 29.700 -0.001 0.000 0.752 235 E HN 0.757 nan 8.360 nan 0.000 0.466 236 Q N -0.184 119.611 119.800 -0.009 0.000 2.119 236 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 236 Q C 1.900 177.893 176.000 -0.011 0.000 0.972 236 Q CA 0.824 56.620 55.803 -0.011 0.000 0.847 236 Q CB -0.008 28.720 28.738 -0.015 0.000 0.903 236 Q HN 0.278 nan 8.270 nan 0.000 0.433 237 I N 0.696 121.257 120.570 -0.016 0.000 2.179 237 I HA -0.229 3.941 4.170 0.000 0.000 0.242 237 I C 2.357 178.470 176.117 -0.008 0.000 1.088 237 I CA 1.398 62.688 61.300 -0.017 0.000 1.357 237 I CB -1.615 36.368 38.000 -0.029 0.000 1.051 237 I HN 0.120 nan 8.210 nan 0.000 0.409 238 A N 0.535 123.350 122.820 -0.007 0.000 1.978 238 A HA -0.221 4.099 4.320 0.000 0.000 0.220 238 A C 1.970 179.561 177.584 0.012 0.000 1.170 238 A CA 1.854 53.889 52.037 -0.003 0.000 0.636 238 A CB -0.627 18.371 19.000 -0.003 0.000 0.810 238 A HN 0.368 nan 8.150 nan 0.000 0.448 239 D N 0.078 120.489 120.400 0.018 0.000 2.149 239 D HA -0.084 4.556 4.640 0.000 0.000 0.198 239 D C 2.170 178.511 176.300 0.070 0.000 0.990 239 D CA 1.496 55.518 54.000 0.037 0.000 0.839 239 D CB -0.306 40.505 40.800 0.019 0.000 0.948 239 D HN 0.456 nan 8.370 nan 0.000 0.460 240 A N 0.366 123.220 122.820 0.056 0.000 1.929 240 A HA -0.076 4.244 4.320 0.000 0.000 0.216 240 A C 2.506 180.162 177.584 0.119 0.000 1.176 240 A CA 0.795 52.894 52.037 0.103 0.000 0.628 240 A CB -0.509 18.526 19.000 0.059 0.000 0.816 240 A HN 0.132 nan 8.150 nan 0.000 0.444 241 V N 0.705 120.646 119.914 0.046 0.000 2.295 241 V HA -0.256 3.864 4.120 0.000 0.000 0.246 241 V C 2.426 178.520 176.094 0.001 0.000 1.049 241 V CA 1.743 64.045 62.300 0.003 0.000 1.024 241 V CB -0.700 31.103 31.823 -0.033 0.000 0.648 241 V HN 0.501 nan 8.190 nan 0.000 0.447 242 I N -0.326 120.261 120.570 0.028 0.000 2.208 242 I HA -0.245 3.925 4.170 0.000 0.000 0.245 242 I C 2.370 178.535 176.117 0.080 0.000 1.097 242 I CA 1.871 63.195 61.300 0.040 0.000 1.363 242 I CB -1.228 36.809 38.000 0.061 0.000 1.051 242 I HN 0.390 nan 8.210 nan 0.000 0.413 243 F N 1.827 121.777 119.950 -0.000 0.000 2.095 243 F HA -0.215 4.312 4.527 0.000 0.000 0.298 243 F C 2.362 178.168 175.800 0.010 0.000 1.104 243 F CA 1.675 59.681 58.000 0.008 0.000 1.232 243 F CB -0.602 38.401 39.000 0.004 0.000 0.987 243 F HN -0.068 nan 8.300 nan 0.000 0.475 244 L N 0.130 121.220 121.223 -0.221 0.000 2.201 244 L HA -0.144 4.196 4.340 0.000 0.000 0.212 244 L C 2.330 179.057 176.870 -0.239 0.000 1.105 244 L CA 1.153 55.804 54.840 -0.316 0.000 0.775 244 L CB -0.631 41.367 42.059 -0.102 0.000 0.913 244 L HN 0.300 nan 8.230 nan 0.000 0.440 245 V N -4.131 115.697 119.914 -0.144 0.000 3.406 245 V HA 0.077 4.197 4.120 0.000 0.000 0.263 245 V C 1.370 177.444 176.094 -0.034 0.000 1.172 245 V CA 0.250 62.503 62.300 -0.077 0.000 1.140 245 V CB -0.590 31.187 31.823 -0.076 0.000 0.784 245 V HN 0.381 nan 8.190 nan 0.000 0.467 246 S N 0.742 116.387 115.700 -0.093 0.000 2.645 246 S HA 0.532 5.002 4.470 0.000 0.000 0.266 246 S C 1.510 176.066 174.600 -0.073 0.000 1.258 246 S CA 0.200 58.375 58.200 -0.042 0.000 0.990 246 S CB 0.947 64.134 63.200 -0.021 0.000 0.967 246 S HN 0.605 nan 8.310 nan 0.000 0.556 247 G N 0.374 109.161 108.800 -0.022 0.000 2.470 247 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 247 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 247 G C 1.169 176.056 174.900 -0.021 0.000 1.121 247 G CA 0.646 45.737 45.100 -0.016 0.000 0.766 247 G HN 0.714 nan 8.290 nan 0.000 0.553 248 S N 0.141 115.825 115.700 -0.027 0.000 2.607 248 S HA 0.303 4.773 4.470 0.000 0.000 0.224 248 S C 1.743 176.295 174.600 -0.079 0.000 0.969 248 S CA 0.546 58.766 58.200 0.032 0.000 0.927 248 S CB 0.220 63.537 63.200 0.195 0.000 0.772 248 S HN 0.553 nan 8.310 nan 0.000 0.533 249 A N 0.330 122.985 122.820 -0.276 0.000 2.606 249 A HA 0.304 4.624 4.320 0.000 0.000 0.290 249 A C 1.352 178.864 177.584 -0.121 0.000 1.174 249 A CA -0.377 51.453 52.037 -0.346 0.000 0.958 249 A CB 0.081 18.623 19.000 -0.763 0.000 1.194 249 A HN 0.280 nan 8.150 nan 0.000 0.526 250 Q N -1.426 118.357 119.800 -0.029 0.000 2.437 250 Q HA -0.118 4.222 4.340 0.000 0.000 0.210 250 Q C 0.664 176.718 176.000 0.090 0.000 0.972 250 Q CA 1.093 56.909 55.803 0.022 0.000 0.903 250 Q CB -0.066 28.695 28.738 0.038 0.000 0.967 250 Q HN 0.840 nan 8.270 nan 0.000 0.486 251 Y N -0.010 120.277 120.300 -0.022 0.000 2.458 251 Y HA 0.232 4.782 4.550 0.000 0.000 0.256 251 Y C 0.258 176.156 175.900 -0.003 0.000 1.159 251 Y CA -0.278 57.819 58.100 -0.004 0.000 1.261 251 Y CB 0.669 39.134 38.460 0.009 0.000 1.119 251 Y HN -0.111 nan 8.280 nan 0.000 0.524 252 I N 1.055 121.638 120.570 0.021 0.000 2.312 252 I HA 0.230 4.400 4.170 0.000 0.000 0.291 252 I C 0.079 176.158 176.117 -0.064 0.000 1.031 252 I CA -0.041 61.254 61.300 -0.009 0.000 1.293 252 I CB 1.057 39.062 38.000 0.008 0.000 1.403 252 I HN -0.070 nan 8.210 nan 0.000 0.484 253 T N 3.593 118.100 114.554 -0.077 0.000 2.956 253 T HA 0.542 4.892 4.350 0.000 0.000 0.312 253 T C 0.442 175.113 174.700 -0.048 0.000 1.151 253 T CA 0.332 62.391 62.100 -0.068 0.000 1.024 253 T CB 1.522 70.339 68.868 -0.085 0.000 1.140 253 T HN 0.929 nan 8.240 nan 0.000 0.473 254 G N 2.365 111.144 108.800 -0.035 0.000 2.148 254 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 254 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 254 G C 0.133 175.026 174.900 -0.012 0.000 0.981 254 G CA 0.430 45.517 45.100 -0.022 0.000 0.670 254 G HN 0.954 nan 8.290 nan 0.000 0.528 255 S N -0.236 115.460 115.700 -0.007 0.000 2.541 255 S HA 0.732 5.202 4.470 0.000 0.000 0.283 255 S C 0.203 174.806 174.600 0.006 0.000 1.196 255 S CA -0.427 57.779 58.200 0.010 0.000 1.062 255 S CB 1.557 64.777 63.200 0.034 0.000 1.009 255 S HN 0.370 nan 8.310 nan 0.000 0.502 256 I N 3.220 123.793 120.570 0.005 0.000 2.382 256 I HA 0.378 4.548 4.170 0.000 0.000 0.286 256 I C -0.716 175.406 176.117 0.008 0.000 1.002 256 I CA -0.385 60.913 61.300 -0.003 0.000 1.135 256 I CB 1.131 39.117 38.000 -0.023 0.000 1.288 256 I HN 0.451 nan 8.210 nan 0.000 0.448 257 I N 6.860 127.441 120.570 0.018 0.000 2.301 257 I HA 0.207 4.377 4.170 0.000 0.000 0.292 257 I C 0.263 176.381 176.117 0.003 0.000 1.046 257 I CA -0.594 60.721 61.300 0.024 0.000 1.282 257 I CB 0.417 38.451 38.000 0.056 0.000 1.409 257 I HN 0.453 nan 8.210 nan 0.000 0.484 258 K N 5.292 125.689 120.400 -0.005 0.000 2.368 258 K HA 0.298 4.618 4.320 0.000 0.000 0.282 258 K C -0.503 176.087 176.600 -0.016 0.000 1.035 258 K CA -0.181 56.097 56.287 -0.014 0.000 0.973 258 K CB 1.261 33.753 32.500 -0.013 0.000 0.957 258 K HN 0.362 nan 8.250 nan 0.000 0.474 259 V N 4.194 124.095 119.914 -0.022 0.000 2.313 259 V HA 0.044 4.164 4.120 0.000 0.000 0.262 259 V C -0.286 175.792 176.094 -0.027 0.000 1.011 259 V CA -0.443 61.843 62.300 -0.023 0.000 0.858 259 V CB 0.388 32.197 31.823 -0.022 0.000 1.104 259 V HN 0.914 nan 8.190 nan 0.000 0.456 260 D N 1.294 121.681 120.400 -0.021 0.000 2.539 260 D HA 0.157 4.797 4.640 0.000 0.000 0.232 260 D C 1.348 177.645 176.300 -0.006 0.000 1.256 260 D CA 0.449 54.439 54.000 -0.018 0.000 0.810 260 D CB 0.746 41.537 40.800 -0.014 0.000 1.090 260 D HN 0.604 nan 8.370 nan 0.000 0.519 261 G N 0.531 109.326 108.800 -0.008 0.000 2.187 261 G HA2 -0.115 3.845 3.960 0.000 0.000 0.261 261 G HA3 -0.115 3.845 3.960 0.000 0.000 0.261 261 G C 1.272 176.173 174.900 0.001 0.000 1.000 261 G CA 0.807 45.905 45.100 -0.004 0.000 0.718 261 G HN 1.455 nan 8.290 nan 0.000 0.519 262 G N -1.742 107.058 108.800 0.001 0.000 2.176 262 G HA2 -0.156 3.804 3.960 0.000 0.000 0.253 262 G HA3 -0.156 3.804 3.960 0.000 0.000 0.253 262 G C 1.182 176.089 174.900 0.012 0.000 0.979 262 G CA 1.079 46.181 45.100 0.004 0.000 0.641 262 G HN 1.588 nan 8.290 nan 0.000 0.530 263 L N 2.229 123.466 121.223 0.024 0.000 2.042 263 L HA 0.015 4.355 4.340 0.000 0.000 0.210 263 L C 2.885 179.786 176.870 0.051 0.000 1.076 263 L CA 3.373 58.243 54.840 0.049 0.000 0.749 263 L CB -0.619 41.487 42.059 0.079 0.000 0.893 263 L HN 0.809 nan 8.230 nan 0.000 0.432 264 S N -1.574 114.150 115.700 0.041 0.000 2.507 264 S HA -0.082 4.388 4.470 0.000 0.000 0.235 264 S C 1.763 176.386 174.600 0.038 0.000 0.988 264 S CA 0.941 59.167 58.200 0.043 0.000 0.944 264 S CB -0.754 62.463 63.200 0.029 0.000 0.762 264 S HN 0.532 nan 8.310 nan 0.000 0.526 265 L N 1.246 122.484 121.223 0.026 0.000 2.558 265 L HA 0.259 4.599 4.340 0.000 0.000 0.225 265 L C -0.015 176.863 176.870 0.013 0.000 1.128 265 L CA -0.124 54.730 54.840 0.023 0.000 0.868 265 L CB -0.042 42.025 42.059 0.013 0.000 1.006 265 L HN 0.177 nan 8.230 nan 0.000 0.454 266 V N 0.767 120.678 119.914 -0.006 0.000 2.385 266 V HA 0.066 4.186 4.120 0.000 0.000 0.269 266 V C 0.193 176.258 176.094 -0.048 0.000 1.043 266 V CA -0.830 61.424 62.300 -0.078 0.000 0.906 266 V CB 0.252 32.025 31.823 -0.084 0.000 0.995 266 V HN 0.368 nan 8.190 nan 0.000 0.467 267 H N 3.666 122.744 119.070 0.013 0.000 2.745 267 H HA 0.647 5.203 4.556 0.000 0.000 0.373 267 H C 0.516 175.845 175.328 0.002 0.000 1.226 267 H CA 0.070 56.125 56.048 0.011 0.000 1.435 267 H CB 0.317 30.084 29.762 0.008 0.000 1.461 267 H HN 0.749 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.963 122.820 0.239 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.125 52.037 0.146 0.000 0.836 268 A CB 0.000 19.059 19.000 0.099 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486