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 1f11_1_A DATA FIRST_RESID 1 DATA SEQUENCE DMVLTQSPAS LAVSLGQRAT IScKASYDGD SYMNWYQQKP GQPPKLLIYV DATA SEQUENCE ASNLKSGIPA RFSGSGSGTD FTLNIHPVEE EDAATYYcQQ SNEDPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.027 0.000 0.688 2 M N 1.593 121.183 119.600 -0.017 0.000 2.188 2 M HA 0.498 4.978 4.480 -0.001 0.000 0.357 2 M C -1.162 175.141 176.300 0.005 0.000 1.204 2 M CA -0.554 54.745 55.300 -0.002 0.000 1.095 2 M CB 1.091 33.689 32.600 -0.004 0.000 1.604 2 M HN 0.149 nan 8.290 nan 0.000 0.464 3 V N 6.756 126.680 119.914 0.017 0.000 2.383 3 V HA 0.327 4.446 4.120 -0.001 0.000 0.275 3 V C -0.108 176.005 176.094 0.033 0.000 1.036 3 V CA -0.561 61.755 62.300 0.028 0.000 0.889 3 V CB 1.297 33.139 31.823 0.032 0.000 0.985 3 V HN 0.743 nan 8.190 nan 0.000 0.459 4 L N 5.052 126.297 121.223 0.036 0.000 2.277 4 L HA 0.420 4.760 4.340 -0.001 0.000 0.284 4 L C 0.104 177.012 176.870 0.064 0.000 1.028 4 L CA -0.099 54.761 54.840 0.034 0.000 0.835 4 L CB 1.526 43.586 42.059 0.002 0.000 1.215 4 L HN 0.597 nan 8.230 nan 0.000 0.425 5 T N 2.860 117.457 114.554 0.072 0.000 2.733 5 T HA 0.265 4.615 4.350 -0.001 0.000 0.294 5 T C -0.064 174.700 174.700 0.108 0.000 0.956 5 T CA -0.270 61.882 62.100 0.086 0.000 0.987 5 T CB 1.452 70.365 68.868 0.076 0.000 0.920 5 T HN 0.464 nan 8.240 nan 0.000 0.470 6 Q N 2.016 121.891 119.800 0.124 0.000 2.235 6 Q HA 0.587 4.927 4.340 -0.001 0.000 0.250 6 Q C -0.467 175.615 176.000 0.138 0.000 0.909 6 Q CA -0.452 55.447 55.803 0.160 0.000 0.910 6 Q CB 1.055 29.904 28.738 0.185 0.000 1.223 6 Q HN 0.709 nan 8.270 nan 0.000 0.432 7 S N 3.692 119.481 115.700 0.148 0.000 2.543 7 S HA 0.604 5.073 4.470 -0.001 0.000 0.271 7 S C -2.803 171.859 174.600 0.104 0.000 1.148 7 S CA -1.283 56.983 58.200 0.110 0.000 0.914 7 S CB 1.513 64.768 63.200 0.091 0.000 1.096 7 S HN 0.461 nan 8.310 nan 0.000 0.471 8 P HA 0.379 nan 4.420 nan 0.000 0.286 8 P C 0.512 177.857 177.300 0.076 0.000 1.293 8 P CA -0.212 62.928 63.100 0.067 0.000 0.770 8 P CB 0.611 32.341 31.700 0.050 0.000 1.206 9 A N -0.478 122.380 122.820 0.063 0.000 1.956 9 A HA 0.174 4.494 4.320 -0.001 0.000 0.212 9 A C 1.144 178.763 177.584 0.058 0.000 1.188 9 A CA 1.094 53.169 52.037 0.062 0.000 0.675 9 A CB -0.489 18.542 19.000 0.052 0.000 0.845 9 A HN 0.515 nan 8.150 nan 0.000 0.455 10 S N -1.411 114.320 115.700 0.051 0.000 2.548 10 S HA 0.672 5.141 4.470 -0.001 0.000 0.286 10 S C -1.255 173.375 174.600 0.051 0.000 1.098 10 S CA -0.396 57.835 58.200 0.052 0.000 0.930 10 S CB 1.774 64.998 63.200 0.039 0.000 1.070 10 S HN 0.962 nan 8.310 nan 0.000 0.480 11 L N 1.202 122.460 121.223 0.058 0.000 2.565 11 L HA 0.937 5.277 4.340 -0.001 0.000 0.261 11 L C -1.214 175.692 176.870 0.060 0.000 0.932 11 L CA -0.442 54.428 54.840 0.050 0.000 0.878 11 L CB 1.196 43.277 42.059 0.038 0.000 1.333 11 L HN 0.664 nan 8.230 nan 0.000 0.409 12 A N 3.698 126.554 122.820 0.059 0.000 2.317 12 A HA 0.902 5.222 4.320 -0.001 0.000 0.327 12 A C -1.118 176.498 177.584 0.053 0.000 1.178 12 A CA -0.623 51.459 52.037 0.075 0.000 0.817 12 A CB 1.776 20.831 19.000 0.092 0.000 1.189 12 A HN 0.894 nan 8.150 nan 0.000 0.489 13 V N 2.190 122.133 119.914 0.048 0.000 2.733 13 V HA 0.349 4.469 4.120 -0.001 0.000 0.306 13 V C 0.084 176.185 176.094 0.011 0.000 1.084 13 V CA -0.507 61.806 62.300 0.021 0.000 0.905 13 V CB 2.442 34.267 31.823 0.002 0.000 1.010 13 V HN 1.038 nan 8.190 nan 0.000 0.424 14 S N 5.355 121.056 115.700 0.001 0.000 2.572 14 S HA 0.464 4.934 4.470 -0.001 0.000 0.279 14 S C -0.062 174.516 174.600 -0.036 0.000 1.341 14 S CA -0.427 57.761 58.200 -0.019 0.000 1.043 14 S CB 0.505 63.694 63.200 -0.018 0.000 0.887 14 S HN 0.514 nan 8.310 nan 0.000 0.516 15 L N 2.292 123.484 121.223 -0.052 0.000 2.525 15 L HA 0.296 4.636 4.340 -0.001 0.000 0.278 15 L C 1.615 178.441 176.870 -0.074 0.000 1.218 15 L CA 0.950 55.750 54.840 -0.066 0.000 0.878 15 L CB -0.482 41.534 42.059 -0.071 0.000 1.127 15 L HN 1.039 nan 8.230 nan 0.000 0.492 16 G N 1.187 109.924 108.800 -0.105 0.000 2.268 16 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.240 16 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.240 16 G C 0.441 175.266 174.900 -0.125 0.000 1.010 16 G CA 0.110 45.127 45.100 -0.138 0.000 0.618 16 G HN 0.580 nan 8.290 nan 0.000 0.516 17 Q N -0.136 119.630 119.800 -0.057 0.000 2.527 17 Q HA 0.549 4.888 4.340 -0.001 0.000 0.189 17 Q C 0.759 176.797 176.000 0.064 0.000 1.116 17 Q CA -0.186 55.624 55.803 0.012 0.000 1.169 17 Q CB 0.370 29.108 28.738 0.001 0.000 1.211 17 Q HN 0.470 nan 8.270 nan 0.000 0.649 18 R N -0.656 119.899 120.500 0.092 0.000 2.589 18 R HA 0.654 4.994 4.340 -0.001 0.000 0.293 18 R C -1.854 174.433 176.300 -0.022 0.000 0.963 18 R CA -0.309 55.840 56.100 0.081 0.000 0.905 18 R CB 1.378 31.692 30.300 0.023 0.000 1.144 18 R HN 0.554 nan 8.270 nan 0.000 0.459 19 A N 2.654 125.431 122.820 -0.071 0.000 2.330 19 A HA 0.505 4.824 4.320 -0.001 0.000 0.313 19 A C -1.131 176.370 177.584 -0.139 0.000 1.124 19 A CA -0.616 51.359 52.037 -0.103 0.000 0.774 19 A CB 1.841 20.761 19.000 -0.133 0.000 1.198 19 A HN 0.693 nan 8.150 nan 0.000 0.465 20 T N 3.196 117.685 114.554 -0.108 0.000 2.833 20 T HA 0.528 4.877 4.350 -0.001 0.000 0.297 20 T C -0.489 174.160 174.700 -0.086 0.000 1.015 20 T CA 0.087 62.119 62.100 -0.113 0.000 0.963 20 T CB 0.306 69.129 68.868 -0.073 0.000 0.955 20 T HN 0.438 nan 8.240 nan 0.000 0.449 21 I N 2.239 122.730 120.570 -0.132 0.000 2.377 21 I HA 0.405 4.575 4.170 -0.001 0.000 0.293 21 I C 0.513 176.696 176.117 0.110 0.000 0.987 21 I CA -0.191 61.094 61.300 -0.025 0.000 1.185 21 I CB 1.809 39.773 38.000 -0.060 0.000 1.341 21 I HN 0.480 nan 8.210 nan 0.000 0.455 22 S N 4.000 119.823 115.700 0.205 0.000 2.608 22 S HA 0.576 5.045 4.470 -0.001 0.000 0.291 22 S C -1.044 173.788 174.600 0.387 0.000 1.146 22 S CA -0.516 57.853 58.200 0.281 0.000 1.043 22 S CB 1.564 64.865 63.200 0.168 0.000 1.037 22 S HN 0.732 nan 8.310 nan 0.000 0.520 23 c N 3.615 122.450 118.600 0.392 0.000 2.551 23 c HA 0.610 5.180 4.570 -0.001 0.000 0.332 23 c C -1.166 173.072 174.090 0.247 0.000 1.139 23 c CA -0.778 55.706 56.329 0.258 0.000 1.328 23 c CB 0.614 43.165 42.510 0.068 0.000 1.903 23 c HN 0.834 nan 8.230 nan 0.000 0.459 24 K N 4.605 125.106 120.400 0.169 0.000 2.507 24 K HA 0.638 4.958 4.320 -0.001 0.000 0.253 24 K C -0.139 176.537 176.600 0.126 0.000 0.969 24 K CA -0.017 56.368 56.287 0.162 0.000 0.908 24 K CB 1.533 34.103 32.500 0.118 0.000 1.127 24 K HN 0.920 nan 8.250 nan 0.000 0.437 25 A N 2.096 125.010 122.820 0.157 0.000 2.371 25 A HA 0.150 4.470 4.320 -0.001 0.000 0.257 25 A C 1.104 178.743 177.584 0.092 0.000 1.089 25 A CA 0.076 52.174 52.037 0.101 0.000 0.794 25 A CB 0.423 19.495 19.000 0.119 0.000 1.029 25 A HN 0.817 nan 8.150 nan 0.000 0.488 26 S N 0.350 116.087 115.700 0.062 0.000 2.607 26 S HA 0.061 4.530 4.470 -0.001 0.000 0.224 26 S C -0.122 174.511 174.600 0.056 0.000 0.969 26 S CA 1.020 59.252 58.200 0.053 0.000 0.927 26 S CB -0.403 62.821 63.200 0.039 0.000 0.772 26 S HN 1.214 nan 8.310 nan 0.000 0.533 27 Y N 0.531 120.981 120.300 0.250 0.000 2.234 27 Y HA 0.310 4.860 4.550 -0.000 0.000 0.317 27 Y C -0.900 175.136 175.900 0.226 0.000 1.220 27 Y CA -0.503 57.739 58.100 0.236 0.000 1.311 27 Y CB 0.169 38.782 38.460 0.254 0.000 1.266 27 Y HN 0.142 nan 8.280 nan 0.000 0.396 28 D N 4.542 124.857 120.400 -0.142 0.000 2.873 28 D HA -0.134 4.505 4.640 -0.001 0.000 0.228 28 D C 1.026 177.338 176.300 0.019 0.000 1.122 28 D CA 2.598 56.524 54.000 -0.123 0.000 0.758 28 D CB -1.191 39.505 40.800 -0.174 0.000 1.094 28 D HN 1.705 nan 8.370 nan 0.000 0.434 29 G N -0.462 108.358 108.800 0.034 0.000 2.159 29 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.256 29 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.256 29 G C -0.215 174.695 174.900 0.017 0.000 0.977 29 G CA 0.324 45.439 45.100 0.026 0.000 0.652 29 G HN 0.493 nan 8.290 nan 0.000 0.531 30 D N 0.304 120.723 120.400 0.030 0.000 2.505 30 D HA 0.527 5.167 4.640 -0.001 0.000 0.249 30 D C -0.564 175.559 176.300 -0.296 0.000 1.082 30 D CA -0.181 53.715 54.000 -0.174 0.000 0.839 30 D CB 1.701 42.338 40.800 -0.271 0.000 1.317 30 D HN 0.012 nan 8.370 nan 0.000 0.497 31 S N 1.648 117.191 115.700 -0.261 0.000 2.411 31 S HA 0.202 4.672 4.470 -0.001 0.000 0.294 31 S C -0.383 174.025 174.600 -0.321 0.000 1.115 31 S CA -0.502 57.659 58.200 -0.065 0.000 1.071 31 S CB 0.054 63.432 63.200 0.297 0.000 0.967 31 S HN 0.248 nan 8.310 nan 0.000 0.488 32 Y N 3.095 123.415 120.300 0.034 0.000 2.724 32 Y HA 0.435 4.984 4.550 -0.001 0.000 0.332 32 Y C 0.065 175.844 175.900 -0.202 0.000 1.276 32 Y CA -0.484 57.583 58.100 -0.055 0.000 1.597 32 Y CB -0.028 38.408 38.460 -0.041 0.000 1.584 32 Y HN 0.479 nan 8.280 nan 0.000 0.478 33 M N 3.258 122.712 119.600 -0.242 0.000 2.259 33 M HA 0.473 4.952 4.480 -0.001 0.000 0.304 33 M C -1.684 174.430 176.300 -0.311 0.000 1.019 33 M CA -0.620 54.393 55.300 -0.478 0.000 0.922 33 M CB 0.933 32.893 32.600 -1.068 0.000 1.600 33 M HN 0.229 nan 8.290 nan 0.000 0.433 34 N N 3.000 121.511 118.700 -0.315 0.000 2.402 34 N HA 0.587 5.326 4.740 -0.001 0.000 0.294 34 N C -1.844 173.465 175.510 -0.335 0.000 1.203 34 N CA -0.285 52.637 53.050 -0.213 0.000 0.838 34 N CB 1.247 39.633 38.487 -0.167 0.000 1.306 34 N HN 0.672 nan 8.380 nan 0.000 0.510 35 W N 0.375 121.537 121.300 -0.229 0.000 2.739 35 W HA 0.459 5.118 4.660 -0.001 0.000 0.331 35 W C -0.911 175.451 176.519 -0.263 0.000 1.049 35 W CA -0.506 56.794 57.345 -0.075 0.000 1.234 35 W CB 0.985 30.463 29.460 0.029 0.000 1.404 35 W HN 0.352 nan 8.180 nan 0.000 0.477 36 Y N 1.229 121.813 120.300 0.474 0.000 2.509 36 Y HA 0.434 4.983 4.550 -0.001 0.000 0.341 36 Y C 0.046 176.140 175.900 0.325 0.000 1.038 36 Y CA -1.329 56.980 58.100 0.349 0.000 1.089 36 Y CB 2.008 40.671 38.460 0.339 0.000 1.241 36 Y HN 0.272 nan 8.280 nan 0.000 0.468 37 Q N 2.492 122.455 119.800 0.271 0.000 2.337 37 Q HA 0.383 4.722 4.340 -0.001 0.000 0.266 37 Q C -1.603 174.390 176.000 -0.011 0.000 1.023 37 Q CA -0.864 54.898 55.803 -0.068 0.000 0.829 37 Q CB 1.967 30.634 28.738 -0.119 0.000 1.306 37 Q HN 0.834 nan 8.270 nan 0.000 0.449 38 Q N 3.641 123.378 119.800 -0.104 0.000 2.294 38 Q HA 0.339 4.678 4.340 -0.001 0.000 0.264 38 Q C -1.519 174.447 176.000 -0.056 0.000 0.992 38 Q CA -0.492 55.315 55.803 0.007 0.000 0.747 38 Q CB 1.463 30.304 28.738 0.171 0.000 1.262 38 Q HN 0.483 nan 8.270 nan 0.000 0.452 39 K N 4.484 124.862 120.400 -0.037 0.000 2.172 39 K HA 0.398 4.718 4.320 -0.001 0.000 0.276 39 K C -2.335 174.263 176.600 -0.003 0.000 1.013 39 K CA -1.876 54.394 56.287 -0.028 0.000 0.913 39 K CB 0.965 33.454 32.500 -0.018 0.000 1.055 39 K HN 0.459 nan 8.250 nan 0.000 0.461 40 P HA -0.136 nan 4.420 nan 0.000 0.261 40 P C 0.583 177.891 177.300 0.013 0.000 1.173 40 P CA 0.936 64.047 63.100 0.018 0.000 0.760 40 P CB 0.398 32.116 31.700 0.030 0.000 0.783 41 G N 1.927 110.734 108.800 0.011 0.000 2.176 41 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.232 41 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.232 41 G C -0.133 174.766 174.900 -0.002 0.000 0.986 41 G CA 0.055 45.158 45.100 0.005 0.000 0.643 41 G HN 0.740 nan 8.290 nan 0.000 0.522 42 Q N -0.130 119.668 119.800 -0.003 0.000 2.544 42 Q HA 0.693 5.033 4.340 -0.001 0.000 0.291 42 Q C -3.079 172.913 176.000 -0.013 0.000 1.068 42 Q CA -2.262 53.537 55.803 -0.007 0.000 0.785 42 Q CB 2.317 31.054 28.738 -0.002 0.000 1.481 42 Q HN 0.205 nan 8.270 nan 0.000 0.430 43 P HA 0.233 nan 4.420 nan 0.000 0.272 43 P C -2.481 174.813 177.300 -0.009 0.000 1.230 43 P CA -1.097 61.983 63.100 -0.034 0.000 0.788 43 P CB -0.432 31.250 31.700 -0.031 0.000 0.949 44 P HA 0.138 nan 4.420 nan 0.000 0.269 44 P C -0.203 177.185 177.300 0.146 0.000 1.217 44 P CA 0.249 63.388 63.100 0.065 0.000 0.783 44 P CB 0.402 32.085 31.700 -0.028 0.000 0.898 45 K N 2.311 122.837 120.400 0.211 0.000 2.358 45 K HA 0.298 4.618 4.320 -0.001 0.000 0.260 45 K C -0.900 175.835 176.600 0.225 0.000 0.956 45 K CA -1.001 55.389 56.287 0.171 0.000 0.834 45 K CB 0.777 33.315 32.500 0.063 0.000 1.102 45 K HN 0.300 nan 8.250 nan 0.000 0.431 46 L N 6.150 127.492 121.223 0.198 0.000 2.500 46 L HA 0.048 4.388 4.340 -0.001 0.000 0.272 46 L C 0.357 177.184 176.870 -0.073 0.000 1.149 46 L CA 0.673 55.482 54.840 -0.051 0.000 0.897 46 L CB 0.190 42.238 42.059 -0.019 0.000 1.178 46 L HN 0.820 nan 8.230 nan 0.000 0.473 47 L N 5.088 126.240 121.223 -0.118 0.000 2.276 47 L HA 0.298 4.638 4.340 -0.001 0.000 0.194 47 L C 0.304 177.172 176.870 -0.003 0.000 1.099 47 L CA 0.293 55.072 54.840 -0.102 0.000 0.800 47 L CB 0.114 42.073 42.059 -0.168 0.000 0.994 47 L HN 0.465 nan 8.230 nan 0.000 0.475 48 I N -0.494 120.111 120.570 0.057 0.000 2.498 48 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 48 I C -1.218 174.990 176.117 0.151 0.000 1.032 48 I CA -0.863 60.502 61.300 0.109 0.000 1.073 48 I CB 2.044 40.118 38.000 0.123 0.000 1.251 48 I HN -0.004 nan 8.210 nan 0.000 0.426 49 Y N 3.359 123.657 120.300 -0.003 0.000 2.587 49 Y HA 0.698 5.247 4.550 -0.001 0.000 0.337 49 Y C 0.400 176.300 175.900 -0.001 0.000 1.065 49 Y CA -1.962 56.121 58.100 -0.028 0.000 1.126 49 Y CB 0.620 39.058 38.460 -0.037 0.000 1.279 49 Y HN 0.204 nan 8.280 nan 0.000 0.489 50 V N 1.325 121.287 119.914 0.079 0.000 5.825 50 V HA -0.255 3.865 4.120 -0.001 0.000 0.234 50 V C 1.329 177.355 176.094 -0.113 0.000 0.670 50 V CA 1.614 63.869 62.300 -0.075 0.000 0.559 50 V CB -2.657 29.123 31.823 -0.073 0.000 0.240 50 V HN 2.026 nan 8.190 nan 0.000 0.545 51 A N 0.594 123.404 122.820 -0.016 0.000 1.468 51 A HA -0.392 3.927 4.320 -0.001 0.000 0.224 51 A C 1.730 179.399 177.584 0.142 0.000 0.358 51 A CA 3.020 55.146 52.037 0.148 0.000 1.097 51 A CB -1.850 17.285 19.000 0.226 0.000 1.465 51 A HN 2.222 nan 8.150 nan 0.000 0.719 52 S N -0.850 114.850 115.700 -0.001 0.000 2.666 52 S HA 0.276 4.746 4.470 -0.001 0.000 0.239 52 S C 0.013 174.539 174.600 -0.123 0.000 1.031 52 S CA 0.203 58.386 58.200 -0.028 0.000 1.015 52 S CB -0.074 63.113 63.200 -0.021 0.000 0.981 52 S HN 0.665 nan 8.310 nan 0.000 0.547 53 N N 2.358 120.885 118.700 -0.289 0.000 2.430 53 N HA 0.273 5.013 4.740 -0.001 0.000 0.265 53 N C -1.172 174.141 175.510 -0.328 0.000 1.100 53 N CA -0.195 52.581 53.050 -0.455 0.000 0.961 53 N CB 1.699 39.559 38.487 -1.046 0.000 1.075 53 N HN 0.348 nan 8.380 nan 0.000 0.478 54 L N 2.470 123.620 121.223 -0.122 0.000 2.278 54 L HA 0.165 4.505 4.340 -0.001 0.000 0.287 54 L C 0.740 177.667 176.870 0.095 0.000 1.072 54 L CA -0.450 54.393 54.840 0.005 0.000 0.819 54 L CB 0.422 42.502 42.059 0.035 0.000 1.176 54 L HN 0.340 nan 8.230 nan 0.000 0.435 55 K N 3.117 123.626 120.400 0.182 0.000 2.485 55 K HA 0.040 4.359 4.320 -0.001 0.000 0.277 55 K C -0.091 176.583 176.600 0.124 0.000 0.990 55 K CA -0.163 56.264 56.287 0.235 0.000 0.994 55 K CB 0.486 33.076 32.500 0.149 0.000 0.906 55 K HN 0.753 nan 8.250 nan 0.000 0.488 56 S N 2.259 118.027 115.700 0.113 0.000 2.555 56 S HA 0.233 4.703 4.470 -0.001 0.000 0.293 56 S C 1.029 175.659 174.600 0.050 0.000 1.248 56 S CA -0.071 58.172 58.200 0.071 0.000 1.096 56 S CB 0.621 63.856 63.200 0.059 0.000 0.881 56 S HN 0.953 nan 8.310 nan 0.000 0.498 57 G N 2.105 110.934 108.800 0.048 0.000 2.231 57 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.206 57 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.206 57 G C -0.021 174.906 174.900 0.046 0.000 0.996 57 G CA -0.522 44.602 45.100 0.040 0.000 0.645 57 G HN 0.613 nan 8.290 nan 0.000 0.498 58 I N 3.259 123.860 120.570 0.051 0.000 2.395 58 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 58 I C -1.576 174.622 176.117 0.135 0.000 1.023 58 I CA -2.539 58.796 61.300 0.059 0.000 1.350 58 I CB 0.520 38.524 38.000 0.006 0.000 1.409 58 I HN -0.040 nan 8.210 nan 0.000 0.507 59 P HA -0.006 nan 4.420 nan 0.000 0.264 59 P C 0.458 177.892 177.300 0.224 0.000 1.183 59 P CA -0.117 63.109 63.100 0.211 0.000 0.763 59 P CB 0.596 32.442 31.700 0.243 0.000 0.807 60 A N 4.209 127.094 122.820 0.107 0.000 2.259 60 A HA -0.179 4.140 4.320 -0.001 0.000 0.212 60 A C 2.052 179.651 177.584 0.025 0.000 1.178 60 A CA 0.885 52.964 52.037 0.070 0.000 0.734 60 A CB -0.786 18.234 19.000 0.034 0.000 0.774 60 A HN 0.507 nan 8.150 nan 0.000 0.481 61 R N -1.497 118.984 120.500 -0.033 0.000 2.189 61 R HA -0.009 4.330 4.340 -0.001 0.000 0.223 61 R C -0.448 175.650 176.300 -0.337 0.000 1.092 61 R CA 0.416 56.382 56.100 -0.224 0.000 0.989 61 R CB -0.176 29.886 30.300 -0.396 0.000 0.876 61 R HN 0.529 nan 8.270 nan 0.000 0.457 62 F N 0.503 120.429 119.950 -0.040 0.000 2.379 62 F HA 0.203 4.730 4.527 -0.001 0.000 0.332 62 F C 0.441 176.191 175.800 -0.083 0.000 1.096 62 F CA -0.373 57.580 58.000 -0.077 0.000 1.105 62 F CB 1.598 40.563 39.000 -0.058 0.000 1.189 62 F HN -0.159 nan 8.300 nan 0.000 0.515 63 S N 0.326 116.053 115.700 0.046 0.000 2.590 63 S HA 0.624 5.093 4.470 -0.001 0.000 0.286 63 S C -0.744 173.806 174.600 -0.082 0.000 1.147 63 S CA -1.033 57.157 58.200 -0.016 0.000 0.963 63 S CB 0.730 63.910 63.200 -0.034 0.000 1.124 63 S HN 0.980 nan 8.310 nan 0.000 0.458 64 G N 1.420 110.189 108.800 -0.052 0.000 2.437 64 G HA2 0.793 4.752 3.960 -0.001 0.000 0.319 64 G HA3 0.793 4.752 3.960 -0.001 0.000 0.319 64 G C -0.451 174.481 174.900 0.054 0.000 1.158 64 G CA -0.623 44.462 45.100 -0.025 0.000 0.899 64 G HN 1.377 nan 8.290 nan 0.000 0.502 65 S N -1.455 114.321 115.700 0.127 0.000 2.672 65 S HA 0.930 5.399 4.470 -0.001 0.000 0.271 65 S C -0.023 174.658 174.600 0.135 0.000 1.171 65 S CA -0.180 58.075 58.200 0.092 0.000 0.817 65 S CB 1.387 64.596 63.200 0.014 0.000 1.150 65 S HN 2.488 nan 8.310 nan 0.000 0.478 66 G N 0.037 108.821 108.800 -0.026 0.000 2.592 66 G HA2 0.435 4.395 3.960 -0.001 0.000 0.684 66 G HA3 0.435 4.395 3.960 -0.001 0.000 0.684 66 G C -0.519 174.103 174.900 -0.464 0.000 1.291 66 G CA 0.164 45.096 45.100 -0.279 0.000 0.891 66 G HN 2.328 nan 8.290 nan 0.000 0.544 67 S N -1.934 113.217 115.700 -0.915 0.000 2.643 67 S HA 0.887 5.357 4.470 -0.001 0.000 0.266 67 S C 1.317 175.586 174.600 -0.552 0.000 1.130 67 S CA 0.674 58.510 58.200 -0.606 0.000 0.817 67 S CB 1.078 64.168 63.200 -0.182 0.000 1.107 67 S HN 3.129 nan 8.310 nan 0.000 0.471 68 G N 1.375 110.130 108.800 -0.075 0.000 3.729 68 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.327 68 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.327 68 G C 0.887 175.889 174.900 0.170 0.000 1.293 68 G CA 1.885 47.006 45.100 0.036 0.000 1.011 68 G HN 2.317 nan 8.290 nan 0.000 0.673 69 T N -2.674 111.914 114.554 0.056 0.000 3.041 69 T HA 0.475 4.825 4.350 -0.001 0.000 0.276 69 T C -0.242 174.568 174.700 0.184 0.000 0.948 69 T CA 0.972 63.197 62.100 0.207 0.000 0.885 69 T CB 0.949 69.885 68.868 0.113 0.000 1.175 69 T HN 0.429 nan 8.240 nan 0.000 0.529 70 D N 0.928 121.240 120.400 -0.148 0.000 2.502 70 D HA 0.685 5.325 4.640 -0.001 0.000 0.249 70 D C -1.282 174.752 176.300 -0.443 0.000 1.092 70 D CA -0.307 53.632 54.000 -0.101 0.000 0.839 70 D CB 1.265 42.015 40.800 -0.083 0.000 1.264 70 D HN 0.183 nan 8.370 nan 0.000 0.511 71 F N 0.131 120.162 119.950 0.134 0.000 2.588 71 F HA 0.642 5.169 4.527 -0.000 0.000 0.314 71 F C 0.344 176.352 175.800 0.346 0.000 1.069 71 F CA -0.660 57.476 58.000 0.227 0.000 0.931 71 F CB 2.403 41.545 39.000 0.237 0.000 1.260 71 F HN -0.058 nan 8.300 nan 0.000 0.465 72 T N 2.607 117.453 114.554 0.487 0.000 2.912 72 T HA 0.575 4.924 4.350 -0.001 0.000 0.299 72 T C -1.851 172.809 174.700 -0.067 0.000 1.052 72 T CA -0.480 61.765 62.100 0.242 0.000 0.996 72 T CB 1.966 70.877 68.868 0.071 0.000 1.070 72 T HN 0.454 nan 8.240 nan 0.000 0.465 73 L N 3.390 124.293 121.223 -0.534 0.000 2.322 73 L HA 0.655 4.994 4.340 -0.001 0.000 0.281 73 L C -0.753 175.847 176.870 -0.451 0.000 1.014 73 L CA -0.320 53.999 54.840 -0.867 0.000 0.815 73 L CB 1.222 42.277 42.059 -1.674 0.000 1.247 73 L HN 0.493 nan 8.230 nan 0.000 0.421 74 N N 5.599 124.113 118.700 -0.310 0.000 2.314 74 N HA 0.532 5.272 4.740 -0.001 0.000 0.294 74 N C -1.374 173.997 175.510 -0.230 0.000 1.029 74 N CA -0.296 52.621 53.050 -0.222 0.000 0.845 74 N CB 2.165 40.559 38.487 -0.155 0.000 1.321 74 N HN 0.548 nan 8.380 nan 0.000 0.481 75 I N 2.053 122.468 120.570 -0.258 0.000 2.389 75 I HA 0.283 4.452 4.170 -0.001 0.000 0.288 75 I C -0.778 175.221 176.117 -0.197 0.000 0.999 75 I CA -0.597 60.475 61.300 -0.380 0.000 1.129 75 I CB 1.353 39.078 38.000 -0.458 0.000 1.288 75 I HN 0.465 nan 8.210 nan 0.000 0.444 76 H N 7.371 126.248 119.070 -0.322 0.000 3.128 76 H HA 0.425 4.981 4.556 -0.001 0.000 0.336 76 H C -2.978 172.232 175.328 -0.197 0.000 1.026 76 H CA -1.048 54.872 56.048 -0.215 0.000 1.376 76 H CB 2.523 32.191 29.762 -0.157 0.000 1.882 76 H HN 0.280 nan 8.280 nan 0.000 0.479 77 P HA 0.203 nan 4.420 nan 0.000 0.287 77 P C -0.527 176.580 177.300 -0.321 0.000 1.270 77 P CA -0.605 62.139 63.100 -0.592 0.000 0.844 77 P CB 1.997 33.361 31.700 -0.559 0.000 1.068 78 V N 3.073 122.848 119.914 -0.231 0.000 2.673 78 V HA 0.037 4.157 4.120 -0.001 0.000 0.303 78 V C 0.920 176.938 176.094 -0.128 0.000 1.046 78 V CA 0.671 62.873 62.300 -0.165 0.000 1.126 78 V CB -0.131 31.630 31.823 -0.103 0.000 0.934 78 V HN 0.580 nan 8.190 nan 0.000 0.487 79 E N 3.188 123.334 120.200 -0.090 0.000 2.339 79 E HA 0.349 4.698 4.350 -0.001 0.000 0.262 79 E C 0.457 177.045 176.600 -0.020 0.000 0.934 79 E CA -0.723 55.644 56.400 -0.055 0.000 0.802 79 E CB 1.474 31.150 29.700 -0.040 0.000 1.275 79 E HN 0.612 nan 8.360 nan 0.000 0.427 80 E N 0.701 120.887 120.200 -0.022 0.000 2.110 80 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 80 E C 0.870 177.475 176.600 0.007 0.000 0.988 80 E CA 1.323 57.712 56.400 -0.019 0.000 0.804 80 E CB -0.049 29.631 29.700 -0.033 0.000 0.745 80 E HN 0.416 nan 8.360 nan 0.000 0.458 81 E N 0.776 120.992 120.200 0.027 0.000 2.505 81 E HA -0.058 4.292 4.350 -0.001 0.000 0.197 81 E C 0.322 176.988 176.600 0.111 0.000 1.111 81 E CA 0.524 56.956 56.400 0.054 0.000 0.887 81 E CB 0.105 29.840 29.700 0.060 0.000 0.913 81 E HN 0.200 nan 8.360 nan 0.000 0.517 82 D N 0.594 121.070 120.400 0.128 0.000 2.389 82 D HA 0.097 4.736 4.640 -0.001 0.000 0.206 82 D C 0.269 176.713 176.300 0.240 0.000 1.055 82 D CA 0.104 54.249 54.000 0.242 0.000 0.856 82 D CB 0.148 41.070 40.800 0.203 0.000 0.957 82 D HN 0.191 nan 8.370 nan 0.000 0.509 83 A N 0.930 123.825 122.820 0.125 0.000 2.505 83 A HA 0.493 4.813 4.320 -0.001 0.000 0.271 83 A C 0.434 178.056 177.584 0.062 0.000 1.112 83 A CA 0.529 52.626 52.037 0.099 0.000 0.781 83 A CB -0.240 18.778 19.000 0.030 0.000 1.059 83 A HN 0.202 nan 8.150 nan 0.000 0.508 84 A N 2.351 125.205 122.820 0.057 0.000 2.438 84 A HA 0.764 5.084 4.320 -0.001 0.000 0.301 84 A C -0.262 177.222 177.584 -0.167 0.000 1.101 84 A CA -0.385 51.585 52.037 -0.111 0.000 0.621 84 A CB 0.266 19.101 19.000 -0.276 0.000 1.350 84 A HN 0.785 nan 8.150 nan 0.000 0.496 85 T N 0.862 115.249 114.554 -0.278 0.000 2.824 85 T HA 0.643 4.993 4.350 -0.001 0.000 0.280 85 T C -1.386 172.981 174.700 -0.555 0.000 0.995 85 T CA 0.330 62.253 62.100 -0.295 0.000 1.009 85 T CB 0.308 69.017 68.868 -0.266 0.000 0.955 85 T HN 0.346 nan 8.240 nan 0.000 0.452 86 Y N 1.496 121.645 120.300 -0.251 0.000 2.446 86 Y HA 0.613 5.162 4.550 -0.001 0.000 0.338 86 Y C -0.601 175.210 175.900 -0.147 0.000 1.055 86 Y CA -0.947 57.117 58.100 -0.059 0.000 1.101 86 Y CB 1.397 39.939 38.460 0.136 0.000 1.221 86 Y HN 0.576 nan 8.280 nan 0.000 0.460 87 Y N 0.591 121.223 120.300 0.554 0.000 2.492 87 Y HA 0.562 5.112 4.550 -0.001 0.000 0.346 87 Y C -0.411 175.705 175.900 0.361 0.000 0.997 87 Y CA -1.565 56.802 58.100 0.444 0.000 1.025 87 Y CB 1.493 40.197 38.460 0.407 0.000 1.263 87 Y HN 0.721 nan 8.280 nan 0.000 0.454 88 c N 1.448 120.106 118.600 0.097 0.000 2.391 88 c HA 0.823 5.393 4.570 -0.001 0.000 0.339 88 c C -0.667 173.290 174.090 -0.223 0.000 1.205 88 c CA -0.683 55.289 56.329 -0.594 0.000 1.937 88 c CB 1.324 43.072 42.510 -1.271 0.000 2.341 88 c HN 0.865 nan 8.230 nan 0.000 0.516 89 Q N 2.517 122.131 119.800 -0.309 0.000 2.271 89 Q HA 0.293 4.632 4.340 -0.001 0.000 0.268 89 Q C -1.460 174.337 176.000 -0.339 0.000 1.021 89 Q CA -0.003 55.578 55.803 -0.369 0.000 0.802 89 Q CB 2.134 30.526 28.738 -0.578 0.000 1.282 89 Q HN 0.982 nan 8.270 nan 0.000 0.431 90 Q N 2.421 122.051 119.800 -0.285 0.000 2.261 90 Q HA 0.287 4.627 4.340 -0.001 0.000 0.252 90 Q C -1.019 174.931 176.000 -0.083 0.000 0.915 90 Q CA 0.147 55.840 55.803 -0.184 0.000 0.915 90 Q CB 1.484 30.147 28.738 -0.125 0.000 1.204 90 Q HN 0.682 nan 8.270 nan 0.000 0.421 91 S N 3.404 119.079 115.700 -0.042 0.000 2.650 91 S HA 0.056 4.525 4.470 -0.001 0.000 0.240 91 S C 0.826 175.424 174.600 -0.003 0.000 1.007 91 S CA -0.267 57.898 58.200 -0.058 0.000 0.984 91 S CB 0.094 63.188 63.200 -0.177 0.000 0.910 91 S HN 0.704 nan 8.310 nan 0.000 0.509 92 N N 2.973 121.699 118.700 0.043 0.000 2.142 92 N HA -0.059 4.681 4.740 -0.001 0.000 0.186 92 N C 0.431 175.939 175.510 -0.004 0.000 1.023 92 N CA 1.123 54.176 53.050 0.005 0.000 0.852 92 N CB 0.323 38.857 38.487 0.078 0.000 0.998 92 N HN 0.701 nan 8.380 nan 0.000 0.424 93 E N -1.721 118.507 120.200 0.047 0.000 2.449 93 E HA 0.304 4.654 4.350 -0.001 0.000 0.278 93 E C -1.644 174.843 176.600 -0.189 0.000 0.992 93 E CA -0.893 55.489 56.400 -0.030 0.000 0.807 93 E CB 0.518 30.194 29.700 -0.040 0.000 1.350 93 E HN -0.173 nan 8.360 nan 0.000 0.462 94 D N 2.146 122.371 120.400 -0.292 0.000 2.348 94 D HA 0.266 4.906 4.640 -0.001 0.000 0.253 94 D C -2.120 173.996 176.300 -0.306 0.000 1.161 94 D CA -0.735 52.975 54.000 -0.482 0.000 0.876 94 D CB 0.835 41.437 40.800 -0.331 0.000 1.160 94 D HN 0.189 nan 8.370 nan 0.000 0.459 95 P HA 0.335 nan 4.420 nan 0.000 0.290 95 P C -0.836 176.189 177.300 -0.457 0.000 1.283 95 P CA -0.761 62.031 63.100 -0.514 0.000 0.869 95 P CB 0.556 32.092 31.700 -0.272 0.000 1.100 96 F N -0.131 119.772 119.950 -0.078 0.000 2.578 96 F HA 0.234 4.760 4.527 -0.001 0.000 0.376 96 F C 1.297 177.018 175.800 -0.131 0.000 1.085 96 F CA 0.527 58.447 58.000 -0.133 0.000 1.260 96 F CB -0.520 38.387 39.000 -0.155 0.000 1.095 96 F HN 0.075 nan 8.300 nan 0.000 0.573 97 T N 4.085 118.619 114.554 -0.033 0.000 2.856 97 T HA 0.608 4.957 4.350 -0.001 0.000 0.283 97 T C -0.777 173.806 174.700 -0.194 0.000 1.008 97 T CA -0.470 61.601 62.100 -0.048 0.000 0.997 97 T CB 0.887 69.741 68.868 -0.023 0.000 0.992 97 T HN 0.174 nan 8.240 nan 0.000 0.454 98 F N 0.625 120.559 119.950 -0.028 0.000 2.523 98 F HA 0.656 5.183 4.527 -0.000 0.000 0.329 98 F C 1.167 176.978 175.800 0.018 0.000 1.061 98 F CA -0.580 57.399 58.000 -0.035 0.000 0.967 98 F CB 1.276 40.197 39.000 -0.131 0.000 1.218 98 F HN 0.687 nan 8.300 nan 0.000 0.480 99 G N -0.310 108.663 108.800 0.289 0.000 2.580 99 G HA2 0.321 4.281 3.960 -0.001 0.000 0.278 99 G HA3 0.321 4.281 3.960 -0.001 0.000 0.278 99 G C 0.523 175.608 174.900 0.309 0.000 1.212 99 G CA -0.179 45.060 45.100 0.232 0.000 0.939 99 G HN 0.722 nan 8.290 nan 0.000 0.513 100 S N -1.033 114.801 115.700 0.223 0.000 2.603 100 S HA 0.356 4.826 4.470 -0.001 0.000 0.229 100 S C 1.297 176.039 174.600 0.235 0.000 0.972 100 S CA 0.538 58.862 58.200 0.207 0.000 0.935 100 S CB -0.797 62.484 63.200 0.134 0.000 0.769 100 S HN 2.336 nan 8.310 nan 0.000 0.536 101 G N -0.297 108.653 108.800 0.251 0.000 2.755 101 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.686 101 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.686 101 G C -0.601 174.299 174.900 -0.001 0.000 1.427 101 G CA -0.463 44.615 45.100 -0.037 0.000 0.873 101 G HN 0.612 nan 8.290 nan 0.000 0.580 102 T N 1.316 115.845 114.554 -0.042 0.000 3.031 102 T HA 0.495 4.845 4.350 -0.001 0.000 0.305 102 T C -0.022 174.727 174.700 0.082 0.000 0.985 102 T CA -0.605 61.537 62.100 0.069 0.000 1.008 102 T CB 1.652 70.608 68.868 0.147 0.000 1.005 102 T HN 0.784 nan 8.240 nan 0.000 0.444 103 K N 2.912 123.351 120.400 0.065 0.000 2.276 103 K HA 0.557 4.877 4.320 -0.001 0.000 0.283 103 K C -0.807 175.869 176.600 0.127 0.000 1.044 103 K CA -0.727 55.607 56.287 0.079 0.000 0.944 103 K CB 0.443 32.977 32.500 0.056 0.000 1.012 103 K HN 0.396 nan 8.250 nan 0.000 0.472 104 L N 4.012 125.343 121.223 0.181 0.000 2.276 104 L HA 0.390 4.730 4.340 -0.001 0.000 0.286 104 L C -0.798 176.159 176.870 0.145 0.000 1.024 104 L CA 0.053 55.002 54.840 0.181 0.000 0.826 104 L CB 1.069 43.299 42.059 0.285 0.000 1.211 104 L HN 0.781 nan 8.230 nan 0.000 0.422 105 E N 4.972 125.247 120.200 0.126 0.000 2.204 105 E HA 0.375 4.724 4.350 -0.001 0.000 0.276 105 E C -1.068 175.608 176.600 0.126 0.000 0.974 105 E CA -0.877 55.609 56.400 0.143 0.000 0.815 105 E CB 1.261 31.072 29.700 0.185 0.000 1.119 105 E HN 0.527 nan 8.360 nan 0.000 0.393 106 I N 3.587 124.228 120.570 0.118 0.000 2.353 106 I HA 0.233 4.403 4.170 -0.001 0.000 0.293 106 I C 0.299 176.481 176.117 0.108 0.000 0.992 106 I CA -0.421 60.922 61.300 0.072 0.000 1.268 106 I CB 1.102 39.108 38.000 0.010 0.000 1.387 106 I HN 0.471 nan 8.210 nan 0.000 0.478 107 K N 6.185 126.620 120.400 0.057 0.000 2.174 107 K HA 0.554 4.874 4.320 -0.001 0.000 0.275 107 K C -0.154 176.334 176.600 -0.185 0.000 1.015 107 K CA -0.413 55.899 56.287 0.043 0.000 0.933 107 K CB 1.418 33.956 32.500 0.063 0.000 1.025 107 K HN 0.628 nan 8.250 nan 0.000 0.463 108 R N 0.365 120.569 120.500 -0.493 0.000 3.006 108 R HA 0.630 4.969 4.340 -0.001 0.000 0.261 108 R C -1.526 174.520 176.300 -0.424 0.000 1.113 108 R CA -1.043 54.768 56.100 -0.482 0.000 0.973 108 R CB 0.259 30.238 30.300 -0.535 0.000 1.341 108 R HN 0.456 nan 8.270 nan 0.000 0.437 109 A N 0.700 123.353 122.820 -0.278 0.000 2.363 109 A HA 0.378 4.698 4.320 -0.001 0.000 0.270 109 A C -0.851 176.696 177.584 -0.061 0.000 1.121 109 A CA -0.385 51.578 52.037 -0.124 0.000 0.800 109 A CB -0.163 18.797 19.000 -0.067 0.000 1.052 109 A HN 0.608 nan 8.150 nan 0.000 0.493 110 D N 0.835 121.270 120.400 0.058 0.000 2.525 110 D HA 0.383 5.023 4.640 -0.001 0.000 0.235 110 D C 0.222 176.608 176.300 0.143 0.000 1.137 110 D CA 1.817 55.911 54.000 0.157 0.000 0.868 110 D CB 0.583 41.421 40.800 0.063 0.000 1.180 110 D HN 0.771 nan 8.370 nan 0.000 0.465 111 A N 1.487 124.454 122.820 0.246 0.000 2.422 111 A HA 0.725 5.044 4.320 -0.001 0.000 0.302 111 A C -0.533 177.259 177.584 0.347 0.000 1.041 111 A CA -0.704 51.476 52.037 0.238 0.000 0.708 111 A CB 1.516 20.642 19.000 0.210 0.000 1.257 111 A HN 0.583 nan 8.150 nan 0.000 0.414 112 A N 3.688 126.666 122.820 0.263 0.000 2.388 112 A HA 0.703 5.023 4.320 -0.001 0.000 0.257 112 A C -2.175 175.556 177.584 0.245 0.000 1.095 112 A CA -1.231 50.961 52.037 0.259 0.000 0.791 112 A CB -0.325 18.771 19.000 0.160 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.228 nan 4.420 nan 0.000 0.274 113 P C -0.543 176.823 177.300 0.111 0.000 1.237 113 P CA -0.047 63.166 63.100 0.189 0.000 0.793 113 P CB 0.714 32.395 31.700 -0.032 0.000 0.977 114 T N 1.305 115.937 114.554 0.129 0.000 3.029 114 T HA 0.267 4.617 4.350 -0.001 0.000 0.346 114 T C 0.261 175.015 174.700 0.090 0.000 1.211 114 T CA -0.389 61.768 62.100 0.095 0.000 1.009 114 T CB -0.239 68.690 68.868 0.102 0.000 1.084 114 T HN 0.084 nan 8.240 nan 0.000 0.536 115 V N 3.456 123.395 119.914 0.041 0.000 2.614 115 V HA 0.457 4.576 4.120 -0.001 0.000 0.291 115 V C 0.382 176.502 176.094 0.043 0.000 1.049 115 V CA -0.473 61.843 62.300 0.027 0.000 1.038 115 V CB 0.865 32.657 31.823 -0.052 0.000 0.980 115 V HN 0.933 nan 8.190 nan 0.000 0.481 116 S N 5.145 120.899 115.700 0.090 0.000 2.668 116 S HA 0.643 5.112 4.470 -0.001 0.000 0.277 116 S C -0.758 173.837 174.600 -0.007 0.000 1.170 116 S CA -0.469 57.749 58.200 0.029 0.000 0.994 116 S CB 1.599 64.909 63.200 0.184 0.000 1.051 116 S HN 0.650 nan 8.310 nan 0.000 0.484 117 I N 2.785 123.239 120.570 -0.194 0.000 2.525 117 I HA 0.719 4.889 4.170 -0.001 0.000 0.301 117 I C -1.748 174.143 176.117 -0.377 0.000 0.992 117 I CA -1.078 60.176 61.300 -0.077 0.000 1.162 117 I CB 0.886 38.934 38.000 0.081 0.000 1.332 117 I HN 0.611 nan 8.210 nan 0.000 0.458 118 F N 6.687 126.619 119.950 -0.031 0.000 2.547 118 F HA 0.572 5.099 4.527 -0.001 0.000 0.316 118 F C -2.323 173.327 175.800 -0.250 0.000 1.121 118 F CA -2.241 55.666 58.000 -0.155 0.000 0.911 118 F CB 1.306 40.227 39.000 -0.132 0.000 1.179 118 F HN 0.255 nan 8.300 nan 0.000 0.443 119 P HA 0.347 nan 4.420 nan 0.000 0.278 119 P C -2.705 174.450 177.300 -0.242 0.000 1.266 119 P CA -1.790 61.001 63.100 -0.516 0.000 0.807 119 P CB 0.093 31.228 31.700 -0.942 0.000 1.094 120 P HA 0.087 nan 4.420 nan 0.000 0.271 120 P C -0.245 176.945 177.300 -0.184 0.000 1.216 120 P CA 0.052 62.977 63.100 -0.290 0.000 0.771 120 P CB 0.027 31.422 31.700 -0.508 0.000 0.864 121 S N 1.109 116.731 115.700 -0.131 0.000 2.579 121 S HA 0.067 4.537 4.470 -0.001 0.000 0.275 121 S C 1.300 175.856 174.600 -0.074 0.000 1.345 121 S CA -0.243 57.908 58.200 -0.081 0.000 1.031 121 S CB 0.144 63.305 63.200 -0.064 0.000 0.892 121 S HN 0.450 nan 8.310 nan 0.000 0.529 122 S N 1.986 117.660 115.700 -0.043 0.000 2.359 122 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 122 S C 1.541 176.122 174.600 -0.031 0.000 1.035 122 S CA 1.536 59.721 58.200 -0.026 0.000 1.018 122 S CB -0.761 62.433 63.200 -0.009 0.000 0.876 122 S HN 0.828 nan 8.310 nan 0.000 0.448 123 E N 1.474 121.654 120.200 -0.033 0.000 2.068 123 E HA -0.259 4.090 4.350 -0.001 0.000 0.207 123 E C 2.302 178.877 176.600 -0.042 0.000 1.032 123 E CA 1.739 58.119 56.400 -0.032 0.000 0.839 123 E CB -0.357 29.324 29.700 -0.033 0.000 0.758 123 E HN 0.621 nan 8.360 nan 0.000 0.457 124 Q N 0.192 119.955 119.800 -0.061 0.000 2.061 124 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 124 Q C 2.271 178.225 176.000 -0.076 0.000 0.984 124 Q CA 1.340 57.097 55.803 -0.076 0.000 0.846 124 Q CB -0.152 28.522 28.738 -0.106 0.000 0.902 124 Q HN 0.318 nan 8.270 nan 0.000 0.421 125 L N -0.012 121.162 121.223 -0.082 0.000 2.079 125 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 125 L C 2.443 179.299 176.870 -0.024 0.000 1.081 125 L CA 1.577 56.380 54.840 -0.061 0.000 0.752 125 L CB -0.654 41.381 42.059 -0.041 0.000 0.896 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 T N -1.179 113.363 114.554 -0.019 0.000 2.778 126 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 126 T C 1.596 176.289 174.700 -0.011 0.000 1.050 126 T CA 1.581 63.676 62.100 -0.009 0.000 1.137 126 T CB -0.142 68.720 68.868 -0.010 0.000 0.860 126 T HN 0.254 nan 8.240 nan 0.000 0.468 127 S N 0.129 115.816 115.700 -0.020 0.000 2.622 127 S HA 0.436 4.905 4.470 -0.001 0.000 0.236 127 S C 1.523 176.111 174.600 -0.020 0.000 0.956 127 S CA 0.126 58.314 58.200 -0.020 0.000 0.971 127 S CB 0.061 63.246 63.200 -0.025 0.000 0.782 127 S HN 0.723 nan 8.310 nan 0.000 0.468 128 G N 1.100 109.891 108.800 -0.015 0.000 2.179 128 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.257 128 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.257 128 G C 0.201 175.086 174.900 -0.024 0.000 1.010 128 G CA -0.067 45.027 45.100 -0.009 0.000 0.736 128 G HN 0.853 nan 8.290 nan 0.000 0.513 129 G N -1.291 107.480 108.800 -0.049 0.000 2.482 129 G HA2 0.884 4.843 3.960 -0.001 0.000 0.317 129 G HA3 0.884 4.843 3.960 -0.001 0.000 0.317 129 G C -0.486 174.332 174.900 -0.137 0.000 1.241 129 G CA -0.056 44.998 45.100 -0.077 0.000 0.967 129 G HN 1.638 nan 8.290 nan 0.000 0.482 130 A N 0.944 123.656 122.820 -0.181 0.000 2.499 130 A HA 0.714 5.034 4.320 -0.001 0.000 0.280 130 A C -0.359 177.035 177.584 -0.315 0.000 1.135 130 A CA -0.467 51.363 52.037 -0.344 0.000 0.744 130 A CB 1.326 20.038 19.000 -0.481 0.000 1.213 130 A HN 0.659 nan 8.150 nan 0.000 0.434 131 S N 1.380 116.902 115.700 -0.297 0.000 2.498 131 S HA 0.481 4.950 4.470 -0.001 0.000 0.324 131 S C -0.202 174.247 174.600 -0.251 0.000 1.071 131 S CA -0.370 57.678 58.200 -0.253 0.000 1.113 131 S CB 1.082 64.170 63.200 -0.187 0.000 0.976 131 S HN 0.599 nan 8.310 nan 0.000 0.462 132 V N 4.800 124.551 119.914 -0.272 0.000 2.406 132 V HA 0.392 4.512 4.120 -0.001 0.000 0.272 132 V C 0.028 176.103 176.094 -0.031 0.000 1.043 132 V CA -0.543 61.685 62.300 -0.119 0.000 0.915 132 V CB 1.257 33.026 31.823 -0.090 0.000 0.988 132 V HN 0.588 nan 8.190 nan 0.000 0.466 133 V N 4.419 124.374 119.914 0.067 0.000 2.435 133 V HA 0.404 4.523 4.120 -0.001 0.000 0.290 133 V C -0.143 176.000 176.094 0.081 0.000 1.030 133 V CA -0.422 61.866 62.300 -0.020 0.000 0.881 133 V CB 1.769 33.392 31.823 -0.333 0.000 0.983 133 V HN 0.997 nan 8.190 nan 0.000 0.445 134 c N 6.392 125.013 118.600 0.035 0.000 2.340 134 c HA 0.695 5.264 4.570 -0.001 0.000 0.323 134 c C -0.800 173.220 174.090 -0.116 0.000 1.260 134 c CA -0.705 55.615 56.329 -0.014 0.000 1.464 134 c CB -0.052 42.408 42.510 -0.082 0.000 2.156 134 c HN 0.678 nan 8.230 nan 0.000 0.476 135 F N 6.175 126.223 119.950 0.162 0.000 2.404 135 F HA 0.587 5.114 4.527 -0.001 0.000 0.354 135 F C -0.036 175.796 175.800 0.053 0.000 1.122 135 F CA -0.900 57.163 58.000 0.106 0.000 1.080 135 F CB 1.235 40.333 39.000 0.164 0.000 1.131 135 F HN 0.276 nan 8.300 nan 0.000 0.471 136 L N 5.111 126.461 121.223 0.212 0.000 2.335 136 L HA 0.377 4.717 4.340 -0.001 0.000 0.268 136 L C -0.299 176.737 176.870 0.277 0.000 1.037 136 L CA -0.316 54.585 54.840 0.102 0.000 0.895 136 L CB -0.028 41.940 42.059 -0.152 0.000 1.266 136 L HN 0.390 nan 8.230 nan 0.000 0.439 137 N N 2.345 121.202 118.700 0.261 0.000 2.508 137 N HA 0.258 4.998 4.740 -0.001 0.000 0.285 137 N C -0.074 175.622 175.510 0.310 0.000 1.144 137 N CA -0.549 52.658 53.050 0.261 0.000 0.978 137 N CB 0.623 39.193 38.487 0.138 0.000 1.180 137 N HN 0.321 nan 8.380 nan 0.000 0.484 138 N N 0.192 119.029 118.700 0.227 0.000 2.669 138 N HA -0.220 4.520 4.740 -0.001 0.000 0.266 138 N C -0.775 174.896 175.510 0.269 0.000 1.024 138 N CA 0.771 53.917 53.050 0.160 0.000 0.766 138 N CB -1.664 36.890 38.487 0.111 0.000 0.898 138 N HN 0.462 nan 8.380 nan 0.000 0.548 139 F N -1.764 118.329 119.950 0.237 0.000 2.611 139 F HA 0.881 5.407 4.527 -0.001 0.000 0.374 139 F C -0.073 175.989 175.800 0.437 0.000 1.110 139 F CA -1.574 56.605 58.000 0.298 0.000 1.090 139 F CB 1.001 40.145 39.000 0.241 0.000 1.388 139 F HN 0.061 nan 8.300 nan 0.000 0.501 140 Y N 0.524 121.113 120.300 0.482 0.000 2.365 140 Y HA 0.340 4.890 4.550 -0.001 0.000 0.324 140 Y C -3.067 172.964 175.900 0.218 0.000 1.330 140 Y CA -2.127 56.157 58.100 0.307 0.000 1.271 140 Y CB 1.261 39.825 38.460 0.173 0.000 1.306 140 Y HN 0.531 nan 8.280 nan 0.000 0.451 141 P HA 0.115 nan 4.420 nan 0.000 0.275 141 P C 0.043 177.230 177.300 -0.188 0.000 1.270 141 P CA -0.059 62.550 63.100 -0.818 0.000 0.791 141 P CB 1.115 32.494 31.700 -0.535 0.000 1.089 142 K N -0.701 119.410 120.400 -0.482 0.000 2.280 142 K HA -0.088 4.232 4.320 -0.001 0.000 0.202 142 K C 0.066 176.722 176.600 0.094 0.000 1.047 142 K CA 0.886 56.907 56.287 -0.443 0.000 0.942 142 K CB -0.236 31.628 32.500 -1.060 0.000 0.739 142 K HN 0.370 nan 8.250 nan 0.000 0.457 143 D N 1.287 121.715 120.400 0.047 0.000 2.383 143 D HA 0.105 4.744 4.640 -0.001 0.000 0.245 143 D C -0.556 175.883 176.300 0.231 0.000 1.263 143 D CA 0.492 54.558 54.000 0.109 0.000 0.936 143 D CB 0.334 41.153 40.800 0.032 0.000 1.053 143 D HN 0.194 nan 8.370 nan 0.000 0.507 144 I N 1.829 122.503 120.570 0.173 0.000 2.865 144 I HA 0.238 4.408 4.170 -0.001 0.000 0.302 144 I C -0.621 175.491 176.117 -0.009 0.000 1.140 144 I CA -0.766 60.496 61.300 -0.063 0.000 1.021 144 I CB 2.256 39.968 38.000 -0.479 0.000 1.233 144 I HN 0.059 nan 8.210 nan 0.000 0.427 145 N N 3.495 122.138 118.700 -0.095 0.000 2.432 145 N HA 0.683 5.422 4.740 -0.001 0.000 0.292 145 N C -1.680 173.756 175.510 -0.123 0.000 1.193 145 N CA -0.557 52.466 53.050 -0.046 0.000 0.878 145 N CB 2.644 41.115 38.487 -0.028 0.000 1.252 145 N HN 0.140 nan 8.380 nan 0.000 0.520 146 V N 1.478 121.341 119.914 -0.085 0.000 2.655 146 V HA 0.281 4.401 4.120 -0.001 0.000 0.301 146 V C -0.495 175.539 176.094 -0.100 0.000 1.082 146 V CA -0.718 61.486 62.300 -0.160 0.000 0.899 146 V CB 2.036 33.751 31.823 -0.180 0.000 1.014 146 V HN 0.541 nan 8.190 nan 0.000 0.429 147 K N 3.348 123.651 120.400 -0.160 0.000 2.270 147 K HA 0.524 4.844 4.320 -0.001 0.000 0.255 147 K C -1.791 174.724 176.600 -0.143 0.000 0.936 147 K CA -0.591 55.657 56.287 -0.066 0.000 0.809 147 K CB 1.790 34.261 32.500 -0.049 0.000 1.131 147 K HN 0.627 nan 8.250 nan 0.000 0.427 148 W N 2.986 124.273 121.300 -0.021 0.000 2.529 148 W HA 0.381 5.040 4.660 -0.001 0.000 0.321 148 W C -0.240 176.264 176.519 -0.025 0.000 1.047 148 W CA -0.582 56.755 57.345 -0.012 0.000 1.216 148 W CB 1.591 31.052 29.460 0.001 0.000 1.357 148 W HN 0.286 nan 8.180 nan 0.000 0.489 149 K N 3.888 124.423 120.400 0.226 0.000 2.397 149 K HA 0.593 4.913 4.320 -0.001 0.000 0.253 149 K C -0.979 175.644 176.600 0.038 0.000 0.932 149 K CA -0.602 55.735 56.287 0.084 0.000 0.795 149 K CB 1.817 34.319 32.500 0.004 0.000 1.159 149 K HN 0.347 nan 8.250 nan 0.000 0.424 150 I N 2.811 123.337 120.570 -0.073 0.000 2.418 150 I HA 0.148 4.318 4.170 -0.001 0.000 0.287 150 I C -0.661 175.307 176.117 -0.248 0.000 1.008 150 I CA -0.580 60.551 61.300 -0.282 0.000 1.104 150 I CB 1.807 39.592 38.000 -0.359 0.000 1.264 150 I HN 0.693 nan 8.210 nan 0.000 0.438 151 D N 5.511 125.744 120.400 -0.278 0.000 2.689 151 D HA -0.192 4.448 4.640 -0.001 0.000 0.237 151 D C 1.103 177.353 176.300 -0.084 0.000 1.148 151 D CA 1.749 55.667 54.000 -0.137 0.000 0.656 151 D CB -0.772 40.043 40.800 0.025 0.000 1.050 151 D HN 1.126 nan 8.370 nan 0.000 0.426 152 G N -1.779 106.966 108.800 -0.092 0.000 2.417 152 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.233 152 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.233 152 G C 0.551 175.426 174.900 -0.040 0.000 1.103 152 G CA 0.482 45.547 45.100 -0.058 0.000 0.647 152 G HN 0.684 nan 8.290 nan 0.000 0.512 153 S N 0.882 116.559 115.700 -0.038 0.000 2.586 153 S HA 0.509 4.979 4.470 -0.001 0.000 0.274 153 S C 0.094 174.685 174.600 -0.015 0.000 1.281 153 S CA -0.153 58.033 58.200 -0.023 0.000 1.035 153 S CB 2.025 65.215 63.200 -0.017 0.000 0.962 153 S HN 0.627 nan 8.310 nan 0.000 0.512 154 E N 1.116 121.318 120.200 0.004 0.000 2.344 154 E HA 0.151 4.501 4.350 -0.001 0.000 0.270 154 E C -0.236 176.384 176.600 0.033 0.000 1.021 154 E CA -0.506 55.913 56.400 0.030 0.000 0.887 154 E CB 0.511 30.229 29.700 0.030 0.000 0.997 154 E HN 0.318 nan 8.360 nan 0.000 0.429 155 R N 2.910 123.451 120.500 0.068 0.000 2.229 155 R HA 0.093 4.433 4.340 -0.001 0.000 0.328 155 R C 0.136 176.472 176.300 0.059 0.000 1.009 155 R CA -0.068 56.057 56.100 0.041 0.000 0.864 155 R CB 0.750 31.067 30.300 0.028 0.000 1.085 155 R HN 0.617 nan 8.270 nan 0.000 0.453 156 Q N 2.450 122.267 119.800 0.029 0.000 2.042 156 Q HA 0.134 4.473 4.340 -0.001 0.000 0.194 156 Q C -0.004 176.007 176.000 0.019 0.000 0.978 156 Q CA 0.975 56.798 55.803 0.033 0.000 0.828 156 Q CB -0.233 28.519 28.738 0.023 0.000 0.901 156 Q HN 0.619 nan 8.270 nan 0.000 0.461 157 N N 0.021 118.719 118.700 -0.003 0.000 2.463 157 N HA 0.402 5.142 4.740 -0.001 0.000 0.270 157 N C 0.572 176.051 175.510 -0.051 0.000 1.205 157 N CA 0.291 53.332 53.050 -0.015 0.000 0.974 157 N CB 1.123 39.604 38.487 -0.011 0.000 1.197 157 N HN 0.507 nan 8.380 nan 0.000 0.504 158 G N -1.362 107.404 108.800 -0.057 0.000 2.159 158 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.227 158 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.227 158 G C -0.269 174.547 174.900 -0.139 0.000 0.986 158 G CA 0.150 45.192 45.100 -0.097 0.000 0.651 158 G HN 0.508 nan 8.290 nan 0.000 0.523 159 V N 0.782 120.637 119.914 -0.098 0.000 2.567 159 V HA 0.764 4.883 4.120 -0.001 0.000 0.289 159 V C 0.608 176.688 176.094 -0.024 0.000 1.049 159 V CA -0.641 61.607 62.300 -0.086 0.000 0.969 159 V CB 1.840 33.670 31.823 0.012 0.000 0.995 159 V HN 0.287 nan 8.190 nan 0.000 0.471 160 L N 4.192 125.403 121.223 -0.019 0.000 2.471 160 L HA 0.498 4.838 4.340 -0.001 0.000 0.263 160 L C -0.793 176.079 176.870 0.004 0.000 0.985 160 L CA -0.434 54.409 54.840 0.005 0.000 0.868 160 L CB 1.583 43.633 42.059 -0.014 0.000 1.203 160 L HN 0.627 nan 8.230 nan 0.000 0.429 161 N N 1.501 120.204 118.700 0.005 0.000 2.473 161 N HA 0.436 5.175 4.740 -0.001 0.000 0.291 161 N C -0.688 174.763 175.510 -0.098 0.000 1.083 161 N CA -0.288 52.674 53.050 -0.146 0.000 0.951 161 N CB 2.333 40.645 38.487 -0.292 0.000 1.164 161 N HN 0.341 nan 8.380 nan 0.000 0.480 162 S N 1.395 116.967 115.700 -0.214 0.000 2.736 162 S HA 0.388 4.858 4.470 -0.001 0.000 0.285 162 S C -1.190 173.398 174.600 -0.021 0.000 1.163 162 S CA -0.770 57.444 58.200 0.023 0.000 1.025 162 S CB 0.453 63.691 63.200 0.064 0.000 1.030 162 S HN 0.385 nan 8.310 nan 0.000 0.486 163 W N 2.244 123.623 121.300 0.131 0.000 2.359 163 W HA 0.367 5.027 4.660 -0.001 0.000 0.344 163 W C 0.733 177.339 176.519 0.145 0.000 1.170 163 W CA -0.642 56.799 57.345 0.161 0.000 1.296 163 W CB 1.734 31.276 29.460 0.137 0.000 1.197 163 W HN 0.416 nan 8.180 nan 0.000 0.618 164 T N 1.787 116.575 114.554 0.390 0.000 2.943 164 T HA 0.119 4.468 4.350 -0.001 0.000 0.284 164 T C -0.266 174.613 174.700 0.298 0.000 1.015 164 T CA -0.492 61.760 62.100 0.253 0.000 1.042 164 T CB 0.959 69.923 68.868 0.160 0.000 1.055 164 T HN 0.172 nan 8.240 nan 0.000 0.500 165 D N 1.664 122.173 120.400 0.182 0.000 2.329 165 D HA 0.103 4.742 4.640 -0.001 0.000 0.246 165 D C 0.260 176.552 176.300 -0.013 0.000 1.111 165 D CA -0.102 53.993 54.000 0.158 0.000 0.941 165 D CB 0.806 41.661 40.800 0.091 0.000 1.169 165 D HN 0.475 nan 8.370 nan 0.000 0.441 166 Q N 1.374 121.042 119.800 -0.220 0.000 2.320 166 Q HA -0.104 4.235 4.340 -0.001 0.000 0.311 166 Q C -0.549 175.279 176.000 -0.288 0.000 1.083 166 Q CA 0.299 55.719 55.803 -0.638 0.000 1.001 166 Q CB 0.382 28.760 28.738 -0.599 0.000 1.074 166 Q HN 0.313 nan 8.270 nan 0.000 0.379 167 D N 1.124 121.366 120.400 -0.263 0.000 2.472 167 D HA -0.041 4.598 4.640 -0.001 0.000 0.237 167 D C 0.341 176.580 176.300 -0.101 0.000 1.141 167 D CA 0.529 54.448 54.000 -0.134 0.000 0.875 167 D CB 0.881 41.617 40.800 -0.107 0.000 1.192 167 D HN 0.407 nan 8.370 nan 0.000 0.450 168 S N 1.805 117.470 115.700 -0.059 0.000 2.470 168 S HA -0.020 4.450 4.470 -0.001 0.000 0.225 168 S C 1.488 176.070 174.600 -0.031 0.000 1.006 168 S CA 0.352 58.531 58.200 -0.035 0.000 0.934 168 S CB 0.119 63.309 63.200 -0.015 0.000 0.778 168 S HN 0.435 nan 8.310 nan 0.000 0.517 169 K N 1.285 121.663 120.400 -0.037 0.000 2.168 169 K HA 0.030 4.350 4.320 -0.001 0.000 0.201 169 K C 0.677 177.253 176.600 -0.040 0.000 1.049 169 K CA 1.321 57.589 56.287 -0.031 0.000 0.974 169 K CB -0.073 32.412 32.500 -0.025 0.000 0.792 169 K HN 0.417 nan 8.250 nan 0.000 0.463 170 D N -1.236 119.133 120.400 -0.052 0.000 2.540 170 D HA 0.067 4.706 4.640 -0.001 0.000 0.229 170 D C -0.347 175.902 176.300 -0.084 0.000 1.250 170 D CA -0.186 53.779 54.000 -0.058 0.000 0.817 170 D CB 0.497 41.273 40.800 -0.040 0.000 1.060 170 D HN -0.145 nan 8.370 nan 0.000 0.508 171 S N -0.567 115.071 115.700 -0.103 0.000 3.587 171 S HA -0.176 4.293 4.470 -0.001 0.000 0.337 171 S C 0.481 174.994 174.600 -0.146 0.000 1.119 171 S CA 1.112 59.230 58.200 -0.136 0.000 0.976 171 S CB -2.626 60.504 63.200 -0.116 0.000 0.922 171 S HN 0.861 nan 8.310 nan 0.000 0.503 172 T N -1.613 112.846 114.554 -0.158 0.000 2.950 172 T HA 0.777 5.127 4.350 -0.001 0.000 0.288 172 T C -0.333 174.179 174.700 -0.314 0.000 1.035 172 T CA -0.746 61.291 62.100 -0.104 0.000 1.028 172 T CB 1.239 70.103 68.868 -0.006 0.000 1.109 172 T HN 0.154 nan 8.240 nan 0.000 0.514 173 Y N -0.338 119.798 120.300 -0.272 0.000 2.568 173 Y HA 0.699 5.248 4.550 -0.001 0.000 0.327 173 Y C 0.697 176.301 175.900 -0.493 0.000 1.163 173 Y CA -0.741 57.124 58.100 -0.391 0.000 1.219 173 Y CB 2.369 40.506 38.460 -0.538 0.000 1.308 173 Y HN 0.780 nan 8.280 nan 0.000 0.503 174 S N 1.733 117.464 115.700 0.052 0.000 2.564 174 S HA 0.663 5.132 4.470 -0.001 0.000 0.274 174 S C -1.397 173.422 174.600 0.365 0.000 1.124 174 S CA -0.875 57.493 58.200 0.280 0.000 0.869 174 S CB 1.939 65.233 63.200 0.157 0.000 1.105 174 S HN 0.611 nan 8.310 nan 0.000 0.472 175 M N 2.374 122.183 119.600 0.347 0.000 2.531 175 M HA 0.562 5.042 4.480 -0.001 0.000 0.286 175 M C -1.637 174.673 176.300 0.016 0.000 1.232 175 M CA -0.428 54.855 55.300 -0.028 0.000 0.877 175 M CB 2.170 34.533 32.600 -0.395 0.000 1.726 175 M HN 0.731 nan 8.290 nan 0.000 0.463 176 S N 2.128 117.795 115.700 -0.054 0.000 2.561 176 S HA 0.662 5.131 4.470 -0.001 0.000 0.303 176 S C -1.274 173.291 174.600 -0.059 0.000 1.110 176 S CA -0.474 57.771 58.200 0.076 0.000 1.034 176 S CB 1.887 65.240 63.200 0.255 0.000 1.010 176 S HN 0.701 nan 8.310 nan 0.000 0.482 177 S N 2.640 118.332 115.700 -0.013 0.000 2.482 177 S HA 0.768 5.238 4.470 -0.001 0.000 0.303 177 S C -0.971 173.735 174.600 0.176 0.000 1.091 177 S CA -0.373 57.881 58.200 0.089 0.000 1.057 177 S CB 1.288 64.610 63.200 0.203 0.000 1.031 177 S HN 0.837 nan 8.310 nan 0.000 0.485 178 T N 4.991 119.588 114.554 0.071 0.000 2.890 178 T HA 0.374 4.723 4.350 -0.001 0.000 0.295 178 T C -1.039 173.493 174.700 -0.281 0.000 0.993 178 T CA -0.444 61.612 62.100 -0.074 0.000 0.979 178 T CB 1.030 69.837 68.868 -0.101 0.000 0.967 178 T HN 0.534 nan 8.240 nan 0.000 0.441 179 L N 3.918 124.737 121.223 -0.672 0.000 2.265 179 L HA 0.576 4.916 4.340 -0.001 0.000 0.288 179 L C -0.223 176.358 176.870 -0.482 0.000 1.058 179 L CA 0.367 54.710 54.840 -0.829 0.000 0.809 179 L CB 0.744 41.863 42.059 -1.566 0.000 1.179 179 L HN 0.581 nan 8.230 nan 0.000 0.429 180 T N 7.042 121.410 114.554 -0.310 0.000 2.788 180 T HA 0.656 5.005 4.350 -0.001 0.000 0.296 180 T C -0.224 174.381 174.700 -0.158 0.000 1.009 180 T CA -0.266 61.706 62.100 -0.212 0.000 0.949 180 T CB 0.442 69.219 68.868 -0.150 0.000 0.946 180 T HN 0.483 nan 8.240 nan 0.000 0.453 181 L N 1.646 122.786 121.223 -0.138 0.000 2.235 181 L HA 0.798 5.137 4.340 -0.001 0.000 0.260 181 L C 0.783 177.625 176.870 -0.046 0.000 1.025 181 L CA -1.384 53.418 54.840 -0.064 0.000 0.836 181 L CB 1.006 43.064 42.059 -0.002 0.000 1.395 181 L HN 0.508 nan 8.230 nan 0.000 0.443 182 T N -3.591 110.966 114.554 0.005 0.000 2.918 182 T HA 0.235 4.584 4.350 -0.001 0.000 0.283 182 T C 0.711 175.447 174.700 0.061 0.000 1.001 182 T CA -0.671 61.437 62.100 0.015 0.000 1.041 182 T CB 1.494 70.377 68.868 0.025 0.000 1.028 182 T HN 0.746 nan 8.240 nan 0.000 0.511 183 K N 0.777 121.205 120.400 0.047 0.000 2.211 183 K HA -0.212 4.108 4.320 -0.001 0.000 0.204 183 K C 0.913 177.609 176.600 0.159 0.000 1.047 183 K CA 2.150 58.498 56.287 0.102 0.000 0.935 183 K CB -0.387 32.148 32.500 0.059 0.000 0.728 183 K HN 0.716 nan 8.250 nan 0.000 0.452 184 D N 0.650 121.115 120.400 0.110 0.000 2.103 184 D HA -0.123 4.516 4.640 -0.001 0.000 0.199 184 D C 1.640 178.021 176.300 0.135 0.000 0.978 184 D CA 1.376 55.436 54.000 0.101 0.000 0.829 184 D CB -0.025 40.814 40.800 0.065 0.000 0.981 184 D HN 0.378 nan 8.370 nan 0.000 0.464 185 E N -0.444 119.845 120.200 0.149 0.000 2.110 185 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 185 E C 1.752 178.533 176.600 0.303 0.000 0.988 185 E CA 0.674 57.192 56.400 0.196 0.000 0.804 185 E CB -0.184 29.600 29.700 0.140 0.000 0.745 185 E HN 0.380 nan 8.360 nan 0.000 0.458 186 Y N 2.130 122.521 120.300 0.151 0.000 2.133 186 Y HA -0.165 4.385 4.550 -0.001 0.000 0.287 186 Y C 2.019 178.074 175.900 0.258 0.000 1.134 186 Y CA 1.425 59.648 58.100 0.205 0.000 1.133 186 Y CB 0.132 38.624 38.460 0.052 0.000 0.987 186 Y HN -0.122 nan 8.280 nan 0.000 0.502 187 E N 0.731 121.018 120.200 0.145 0.000 2.401 187 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 187 E C 1.314 177.908 176.600 -0.010 0.000 1.023 187 E CA 1.051 57.469 56.400 0.029 0.000 0.859 187 E CB -0.307 29.454 29.700 0.101 0.000 0.780 187 E HN 0.664 nan 8.360 nan 0.000 0.523 188 R N -0.105 120.412 120.500 0.028 0.000 2.586 188 R HA 0.222 4.561 4.340 -0.001 0.000 0.306 188 R C -0.502 175.601 176.300 -0.329 0.000 1.079 188 R CA -0.077 55.965 56.100 -0.097 0.000 1.083 188 R CB -0.006 30.249 30.300 -0.076 0.000 1.306 188 R HN -0.024 nan 8.270 nan 0.000 0.567 189 H N -1.720 117.282 119.070 -0.113 0.000 3.046 189 H HA 0.234 4.790 4.556 -0.001 0.000 0.361 189 H C -0.673 174.491 175.328 -0.273 0.000 1.235 189 H CA -0.856 55.068 56.048 -0.207 0.000 1.146 189 H CB 1.932 31.533 29.762 -0.269 0.000 1.859 189 H HN 0.002 nan 8.280 nan 0.000 0.548 190 N N -0.185 118.394 118.700 -0.203 0.000 2.646 190 N HA -0.002 4.737 4.740 -0.001 0.000 0.214 190 N C -0.258 175.059 175.510 -0.323 0.000 1.042 190 N CA 0.644 53.576 53.050 -0.196 0.000 0.925 190 N CB 0.655 39.070 38.487 -0.120 0.000 1.383 190 N HN 0.448 nan 8.380 nan 0.000 0.439 191 S N -0.123 115.334 115.700 -0.405 0.000 2.475 191 S HA 0.359 4.828 4.470 -0.001 0.000 0.281 191 S C -1.239 172.959 174.600 -0.670 0.000 1.198 191 S CA -0.551 57.399 58.200 -0.416 0.000 1.063 191 S CB 0.184 63.244 63.200 -0.235 0.000 0.972 191 S HN 0.189 nan 8.310 nan 0.000 0.486 192 Y N 1.986 122.024 120.300 -0.435 0.000 2.345 192 Y HA 0.435 4.984 4.550 -0.001 0.000 0.331 192 Y C 0.556 176.356 175.900 -0.167 0.000 0.959 192 Y CA -0.566 57.353 58.100 -0.303 0.000 1.204 192 Y CB 2.047 40.198 38.460 -0.515 0.000 1.135 192 Y HN 0.663 nan 8.280 nan 0.000 0.477 193 T N 2.926 117.524 114.554 0.073 0.000 2.856 193 T HA 0.388 4.737 4.350 -0.001 0.000 0.283 193 T C -1.172 173.447 174.700 -0.135 0.000 1.008 193 T CA -0.529 61.561 62.100 -0.016 0.000 0.997 193 T CB 1.072 69.903 68.868 -0.061 0.000 0.992 193 T HN 0.718 nan 8.240 nan 0.000 0.454 194 c N 5.344 123.729 118.600 -0.359 0.000 2.322 194 c HA 0.711 5.280 4.570 -0.001 0.000 0.324 194 c C -0.496 173.321 174.090 -0.454 0.000 1.249 194 c CA -0.541 55.317 56.329 -0.784 0.000 1.453 194 c CB -0.817 41.069 42.510 -1.040 0.000 2.145 194 c HN 1.027 nan 8.230 nan 0.000 0.466 195 E N 4.790 124.751 120.200 -0.398 0.000 2.266 195 E HA 0.761 5.111 4.350 -0.001 0.000 0.268 195 E C -0.986 175.466 176.600 -0.247 0.000 0.879 195 E CA -0.690 55.556 56.400 -0.256 0.000 0.762 195 E CB 1.974 31.574 29.700 -0.167 0.000 1.199 195 E HN 0.793 nan 8.360 nan 0.000 0.422 196 A N 2.235 124.923 122.820 -0.219 0.000 2.324 196 A HA 0.695 5.015 4.320 -0.001 0.000 0.330 196 A C -0.496 176.975 177.584 -0.188 0.000 1.165 196 A CA -0.595 51.299 52.037 -0.238 0.000 0.813 196 A CB 1.396 20.213 19.000 -0.306 0.000 1.197 196 A HN 0.654 nan 8.150 nan 0.000 0.484 197 T N 0.539 114.984 114.554 -0.181 0.000 2.876 197 T HA 0.471 4.821 4.350 -0.001 0.000 0.289 197 T C -0.889 173.746 174.700 -0.107 0.000 1.014 197 T CA -0.471 61.567 62.100 -0.104 0.000 0.986 197 T CB 1.132 69.970 68.868 -0.050 0.000 1.021 197 T HN 0.567 nan 8.240 nan 0.000 0.458 198 H N 3.207 122.265 119.070 -0.020 0.000 2.724 198 H HA 0.352 4.907 4.556 -0.001 0.000 0.278 198 H C 0.897 176.231 175.328 0.011 0.000 1.159 198 H CA -0.150 55.900 56.048 0.003 0.000 1.254 198 H CB 0.262 30.041 29.762 0.028 0.000 1.412 198 H HN 0.701 nan 8.280 nan 0.000 0.488 199 K N 0.991 121.485 120.400 0.157 0.000 6.395 199 K HA -0.291 4.029 4.320 -0.001 0.000 0.314 199 K C 0.943 177.579 176.600 0.059 0.000 0.630 199 K CA 2.642 58.983 56.287 0.090 0.000 1.058 199 K CB -1.186 31.361 32.500 0.078 0.000 0.792 199 K HN 0.582 nan 8.250 nan 0.000 0.909 200 T N 0.231 114.817 114.554 0.054 0.000 3.555 200 T HA 0.141 4.491 4.350 -0.001 0.000 0.201 200 T C 1.113 175.837 174.700 0.040 0.000 0.850 200 T CA 1.505 63.628 62.100 0.037 0.000 1.646 200 T CB -0.540 68.345 68.868 0.028 0.000 1.774 200 T HN 0.949 nan 8.240 nan 0.000 0.447 201 S N 0.694 116.418 115.700 0.039 0.000 2.991 201 S HA -0.294 4.176 4.470 -0.001 0.000 0.630 201 S C 0.732 175.348 174.600 0.026 0.000 3.057 201 S CA 1.482 59.705 58.200 0.038 0.000 3.520 201 S CB -1.695 61.541 63.200 0.059 0.000 0.309 201 S HN 0.809 nan 8.310 nan 0.000 1.629 202 T N -0.576 113.991 114.554 0.023 0.000 3.320 202 T HA 0.258 4.608 4.350 -0.001 0.000 0.265 202 T C -0.170 174.534 174.700 0.008 0.000 0.835 202 T CA 0.391 62.498 62.100 0.012 0.000 0.839 202 T CB -0.013 68.861 68.868 0.010 0.000 1.241 202 T HN 0.794 nan 8.240 nan 0.000 0.654 203 S N 4.248 119.956 115.700 0.014 0.000 2.473 203 S HA 0.453 4.923 4.470 -0.001 0.000 0.312 203 S C -2.033 172.570 174.600 0.005 0.000 1.087 203 S CA -0.853 57.353 58.200 0.009 0.000 1.077 203 S CB 0.856 64.065 63.200 0.016 0.000 1.065 203 S HN 0.384 nan 8.310 nan 0.000 0.510 204 P HA 0.467 nan 4.420 nan 0.000 0.289 204 P C -0.783 176.494 177.300 -0.038 0.000 1.299 204 P CA -0.639 62.440 63.100 -0.035 0.000 0.766 204 P CB 0.840 32.509 31.700 -0.051 0.000 1.226 205 I N 0.274 120.805 120.570 -0.065 0.000 2.439 205 I HA 0.250 4.419 4.170 -0.001 0.000 0.285 205 I C 0.201 176.263 176.117 -0.090 0.000 1.021 205 I CA -0.984 60.278 61.300 -0.062 0.000 1.091 205 I CB 1.877 39.840 38.000 -0.062 0.000 1.242 205 I HN 0.125 nan 8.210 nan 0.000 0.439 206 V N 3.175 123.043 119.914 -0.076 0.000 2.994 206 V HA 0.799 4.918 4.120 -0.001 0.000 0.318 206 V C -0.671 175.376 176.094 -0.079 0.000 1.085 206 V CA -0.634 61.609 62.300 -0.095 0.000 0.998 206 V CB 2.180 33.955 31.823 -0.080 0.000 1.063 206 V HN 0.603 nan 8.190 nan 0.000 0.447 207 K N 1.007 121.351 120.400 -0.092 0.000 2.543 207 K HA 0.823 5.142 4.320 -0.001 0.000 0.255 207 K C -0.918 175.662 176.600 -0.033 0.000 0.934 207 K CA 0.133 56.386 56.287 -0.056 0.000 0.810 207 K CB 2.339 34.798 32.500 -0.068 0.000 1.315 207 K HN 1.353 nan 8.250 nan 0.000 0.433 208 S N 0.724 116.440 115.700 0.026 0.000 2.656 208 S HA 0.879 5.348 4.470 -0.001 0.000 0.273 208 S C -1.285 173.421 174.600 0.177 0.000 1.168 208 S CA -1.011 57.225 58.200 0.060 0.000 0.817 208 S CB 1.259 64.446 63.200 -0.022 0.000 1.146 208 S HN 0.586 nan 8.310 nan 0.000 0.475 209 F N -1.139 118.866 119.950 0.092 0.000 2.713 209 F HA 0.753 5.280 4.527 -0.001 0.000 0.311 209 F C -1.786 174.096 175.800 0.136 0.000 1.141 209 F CA -0.937 57.119 58.000 0.093 0.000 0.939 209 F CB 0.956 40.010 39.000 0.090 0.000 1.325 209 F HN 0.567 nan 8.300 nan 0.000 0.453 210 N N 1.119 119.967 118.700 0.247 0.000 2.335 210 N HA 0.349 5.089 4.740 -0.001 0.000 0.304 210 N C -0.229 175.491 175.510 0.350 0.000 1.135 210 N CA -0.851 52.271 53.050 0.119 0.000 0.817 210 N CB 2.427 40.956 38.487 0.069 0.000 1.294 210 N HN 0.674 nan 8.380 nan 0.000 0.497 211 R N 0.662 121.312 120.500 0.250 0.000 2.389 211 R HA -0.021 4.318 4.340 -0.001 0.000 0.210 211 R C -0.533 175.882 176.300 0.192 0.000 1.157 211 R CA 0.568 56.843 56.100 0.292 0.000 1.169 211 R CB -0.809 29.568 30.300 0.129 0.000 1.004 211 R HN 0.637 nan 8.270 nan 0.000 0.482 212 N N 0.000 118.803 118.700 0.172 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 212 N CA 0.000 53.116 53.050 0.111 0.000 0.885 212 N CB 0.000 38.529 38.487 0.070 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667