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 1ykk_1_I DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.473 122.045 120.570 0.002 0.000 2.436 2 I HA 0.189 4.358 4.170 -0.000 0.000 0.289 2 I C 0.409 176.528 176.117 0.003 0.000 1.083 2 I CA 0.349 61.650 61.300 0.002 0.000 1.372 2 I CB 0.218 38.220 38.000 0.003 0.000 1.408 2 I HN 0.066 nan 8.210 nan 0.000 0.516 3 E N 6.543 126.745 120.200 0.002 0.000 2.151 3 E HA 0.408 4.758 4.350 -0.000 0.000 0.275 3 E C -0.500 176.101 176.600 0.002 0.000 0.936 3 E CA -0.809 55.592 56.400 0.002 0.000 0.777 3 E CB 2.084 31.785 29.700 0.002 0.000 1.108 3 E HN 0.247 nan 8.360 nan 0.000 0.401 4 L N 1.678 122.903 121.223 0.003 0.000 2.569 4 L HA 0.342 4.682 4.340 -0.000 0.000 0.247 4 L C 0.407 177.278 176.870 0.003 0.000 1.135 4 L CA -0.577 54.264 54.840 0.003 0.000 0.812 4 L CB 0.228 42.289 42.059 0.004 0.000 1.431 4 L HN 0.441 nan 8.230 nan 0.000 0.499 5 L N 2.814 124.038 121.223 0.003 0.000 2.416 5 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 5 L C -1.768 175.104 176.870 0.003 0.000 1.161 5 L CA -1.553 53.288 54.840 0.002 0.000 0.845 5 L CB 0.142 42.202 42.059 0.002 0.000 1.119 5 L HN 0.488 nan 8.230 nan 0.000 0.464 6 P HA 0.071 nan 4.420 nan 0.000 0.275 6 P C -0.598 176.705 177.300 0.006 0.000 1.227 6 P CA -0.474 62.628 63.100 0.004 0.000 0.781 6 P CB 0.919 32.620 31.700 0.003 0.000 0.906 7 E N 1.535 121.739 120.200 0.008 0.000 2.413 7 E HA 0.046 4.396 4.350 -0.000 0.000 0.263 7 E C -0.391 176.217 176.600 0.013 0.000 1.015 7 E CA -0.141 56.266 56.400 0.012 0.000 0.916 7 E CB 0.392 30.102 29.700 0.016 0.000 0.947 7 E HN 0.347 nan 8.360 nan 0.000 0.440 8 T N 6.258 120.821 114.554 0.015 0.000 2.871 8 T HA 0.092 4.442 4.350 -0.000 0.000 0.296 8 T C -2.161 172.552 174.700 0.020 0.000 0.998 8 T CA -0.833 61.276 62.100 0.014 0.000 1.162 8 T CB 0.423 69.299 68.868 0.014 0.000 0.947 8 T HN 0.402 nan 8.240 nan 0.000 0.536 9 P HA 0.201 nan 4.420 nan 0.000 0.269 9 P C -0.311 177.005 177.300 0.028 0.000 1.209 9 P CA -0.333 62.777 63.100 0.017 0.000 0.776 9 P CB 0.562 32.267 31.700 0.009 0.000 0.876 10 S N 1.968 117.689 115.700 0.035 0.000 2.617 10 S HA 0.299 4.769 4.470 -0.000 0.000 0.269 10 S C -0.580 174.044 174.600 0.039 0.000 1.292 10 S CA -0.388 57.846 58.200 0.058 0.000 1.010 10 S CB 0.037 63.284 63.200 0.078 0.000 0.944 10 S HN 0.294 nan 8.310 nan 0.000 0.536 11 Q N 1.022 120.852 119.800 0.051 0.000 2.501 11 Q HA 0.283 4.623 4.340 -0.000 0.000 0.288 11 Q C -0.509 175.521 176.000 0.051 0.000 1.051 11 Q CA -0.625 55.198 55.803 0.033 0.000 0.788 11 Q CB 1.544 30.294 28.738 0.020 0.000 1.469 11 Q HN 0.792 nan 8.270 nan 0.000 0.416 12 T N -0.178 114.395 114.554 0.032 0.000 2.932 12 T HA 0.181 4.531 4.350 -0.000 0.000 0.312 12 T C 1.148 175.872 174.700 0.041 0.000 1.071 12 T CA 0.777 62.899 62.100 0.038 0.000 1.128 12 T CB 0.497 69.369 68.868 0.006 0.000 0.984 12 T HN 0.616 nan 8.240 nan 0.000 0.549 13 A N 3.395 126.256 122.820 0.068 0.000 2.066 13 A HA 0.469 4.789 4.320 -0.000 0.000 0.218 13 A C 1.455 179.016 177.584 -0.038 0.000 1.157 13 A CA 1.027 53.079 52.037 0.026 0.000 0.670 13 A CB -1.384 17.664 19.000 0.081 0.000 0.804 13 A HN 2.023 nan 8.150 nan 0.000 0.453 14 G N -1.544 107.228 108.800 -0.046 0.000 2.781 14 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.683 14 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.683 14 G C -1.268 173.521 174.900 -0.186 0.000 1.390 14 G CA -0.198 44.838 45.100 -0.106 0.000 0.850 14 G HN 0.174 nan 8.290 nan 0.000 0.557 15 P HA -0.048 nan 4.420 nan 0.000 0.221 15 P C 0.654 177.703 177.300 -0.419 0.000 1.150 15 P CA 1.539 64.368 63.100 -0.452 0.000 0.800 15 P CB 0.002 31.264 31.700 -0.729 0.000 0.787 16 Y N -0.883 119.376 120.300 -0.068 0.000 2.683 16 Y HA 0.171 4.720 4.550 -0.000 0.000 0.297 16 Y C 2.155 177.975 175.900 -0.133 0.000 1.147 16 Y CA -0.957 57.096 58.100 -0.078 0.000 1.274 16 Y CB -1.143 37.291 38.460 -0.045 0.000 1.143 16 Y HN -0.226 nan 8.280 nan 0.000 0.527 17 V N -0.010 119.819 119.914 -0.142 0.000 2.453 17 V HA -0.347 3.773 4.120 -0.000 0.000 0.252 17 V C 1.817 177.782 176.094 -0.215 0.000 1.068 17 V CA 2.359 64.521 62.300 -0.229 0.000 1.070 17 V CB -0.256 31.401 31.823 -0.276 0.000 0.664 17 V HN 0.625 nan 8.190 nan 0.000 0.461 18 H N 0.139 119.192 119.070 -0.028 0.000 2.423 18 H HA -0.073 4.483 4.556 0.000 0.000 0.297 18 H C 2.233 177.527 175.328 -0.057 0.000 1.075 18 H CA 1.609 57.642 56.048 -0.025 0.000 1.342 18 H CB -0.217 29.594 29.762 0.082 0.000 1.395 18 H HN 0.671 nan 8.280 nan 0.000 0.530 19 I N -1.466 119.150 120.570 0.076 0.000 2.567 19 I HA -0.028 4.142 4.170 -0.000 0.000 0.257 19 I C 2.182 178.274 176.117 -0.042 0.000 1.184 19 I CA 1.807 63.113 61.300 0.011 0.000 1.451 19 I CB -0.043 37.956 38.000 -0.001 0.000 1.089 19 I HN 0.123 nan 8.210 nan 0.000 0.441 20 G N 0.720 109.474 108.800 -0.076 0.000 2.784 20 G HA2 0.312 4.271 3.960 -0.000 0.000 0.208 20 G HA3 0.312 4.271 3.960 -0.000 0.000 0.208 20 G C 1.278 176.086 174.900 -0.154 0.000 1.120 20 G CA 0.008 45.042 45.100 -0.110 0.000 0.774 20 G HN 0.395 nan 8.290 nan 0.000 0.528 21 L N -0.244 120.841 121.223 -0.229 0.000 3.086 21 L HA 0.526 4.866 4.340 -0.000 0.000 0.274 21 L C 0.719 177.541 176.870 -0.080 0.000 1.184 21 L CA 0.146 54.810 54.840 -0.293 0.000 1.002 21 L CB 1.145 42.699 42.059 -0.841 0.000 1.383 21 L HN 0.159 nan 8.230 nan 0.000 0.582 22 A N -0.156 122.637 122.820 -0.044 0.000 3.399 22 A HA 0.399 4.719 4.320 -0.000 0.000 0.262 22 A C 0.372 177.836 177.584 -0.200 0.000 1.145 22 A CA -0.322 51.674 52.037 -0.068 0.000 0.916 22 A CB -0.018 19.122 19.000 0.234 0.000 1.360 22 A HN 0.068 nan 8.150 nan 0.000 0.628 23 L N 0.324 121.416 121.223 -0.217 0.000 2.042 23 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 23 L C 2.382 179.127 176.870 -0.209 0.000 1.076 23 L CA 2.506 57.242 54.840 -0.172 0.000 0.749 23 L CB -0.373 41.603 42.059 -0.138 0.000 0.893 23 L HN 0.812 nan 8.230 nan 0.000 0.432 24 E N -0.414 119.570 120.200 -0.360 0.000 2.072 24 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 24 E C 2.221 178.690 176.600 -0.218 0.000 0.985 24 E CA 1.021 57.234 56.400 -0.312 0.000 0.801 24 E CB -0.048 29.374 29.700 -0.464 0.000 0.750 24 E HN 0.461 nan 8.360 nan 0.000 0.452 25 A N 0.702 123.352 122.820 -0.283 0.000 2.015 25 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 25 A C 2.122 179.674 177.584 -0.054 0.000 1.163 25 A CA 1.396 53.362 52.037 -0.119 0.000 0.646 25 A CB -0.308 18.619 19.000 -0.122 0.000 0.806 25 A HN 0.338 nan 8.150 nan 0.000 0.448 26 A N -1.796 121.000 122.820 -0.040 0.000 2.275 26 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 26 A C 1.795 179.390 177.584 0.018 0.000 1.201 26 A CA 1.068 53.134 52.037 0.049 0.000 0.843 26 A CB -0.928 18.119 19.000 0.080 0.000 0.873 26 A HN 1.754 nan 8.150 nan 0.000 0.492 27 G N -0.313 108.480 108.800 -0.013 0.000 2.196 27 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.268 27 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.268 27 G C 0.058 174.942 174.900 -0.026 0.000 0.975 27 G CA 0.469 45.561 45.100 -0.013 0.000 0.648 27 G HN 0.548 nan 8.290 nan 0.000 0.538 28 N N 1.482 120.160 118.700 -0.037 0.000 2.515 28 N HA 0.512 5.252 4.740 -0.000 0.000 0.279 28 N C -2.036 173.443 175.510 -0.053 0.000 1.164 28 N CA -1.553 51.472 53.050 -0.042 0.000 0.982 28 N CB 0.895 39.357 38.487 -0.042 0.000 1.170 28 N HN 0.154 nan 8.380 nan 0.000 0.474 29 P HA 0.032 nan 4.420 nan 0.000 0.267 29 P C -0.259 177.009 177.300 -0.053 0.000 1.205 29 P CA -0.115 62.958 63.100 -0.044 0.000 0.765 29 P CB 0.109 31.790 31.700 -0.033 0.000 0.828 30 T N 1.783 116.301 114.554 -0.060 0.000 2.849 30 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 30 T C 0.572 175.249 174.700 -0.038 0.000 1.004 30 T CA -0.683 61.378 62.100 -0.064 0.000 1.021 30 T CB 1.086 69.905 68.868 -0.081 0.000 1.013 30 T HN 0.300 nan 8.240 nan 0.000 0.527 31 R N 0.204 120.685 120.500 -0.030 0.000 2.606 31 R HA 0.343 4.682 4.340 -0.000 0.000 0.249 31 R C 1.218 177.518 176.300 -0.000 0.000 1.127 31 R CA -0.858 55.235 56.100 -0.013 0.000 1.133 31 R CB 0.363 30.658 30.300 -0.008 0.000 1.243 31 R HN 0.672 nan 8.270 nan 0.000 0.558 32 D N 0.982 121.388 120.400 0.009 0.000 2.092 32 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 32 D C -0.064 176.258 176.300 0.036 0.000 0.994 32 D CA 1.720 55.731 54.000 0.019 0.000 0.828 32 D CB 0.301 41.113 40.800 0.020 0.000 0.963 32 D HN 0.358 nan 8.370 nan 0.000 0.450 33 Q N 0.749 120.579 119.800 0.049 0.000 2.333 33 Q HA 0.278 4.618 4.340 -0.000 0.000 0.268 33 Q C -0.699 175.359 176.000 0.098 0.000 1.007 33 Q CA -0.382 55.471 55.803 0.083 0.000 0.810 33 Q CB 2.151 30.948 28.738 0.098 0.000 1.264 33 Q HN 0.033 nan 8.270 nan 0.000 0.452 34 E N 2.583 122.859 120.200 0.127 0.000 2.238 34 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 34 E C -0.623 176.135 176.600 0.262 0.000 0.887 34 E CA -0.792 55.692 56.400 0.140 0.000 0.769 34 E CB 2.276 32.013 29.700 0.061 0.000 1.187 34 E HN 0.540 nan 8.360 nan 0.000 0.416 35 I N 2.431 123.159 120.570 0.264 0.000 2.322 35 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 35 I C 0.303 176.702 176.117 0.470 0.000 1.060 35 I CA -0.185 61.309 61.300 0.324 0.000 1.309 35 I CB 0.600 38.684 38.000 0.140 0.000 1.415 35 I HN 0.292 nan 8.210 nan 0.000 0.492 36 W N 5.617 127.020 121.300 0.171 0.000 3.831 36 W HA 0.154 4.813 4.660 -0.000 0.000 0.369 36 W C 0.455 177.034 176.519 0.100 0.000 1.128 36 W CA -0.584 56.833 57.345 0.121 0.000 0.988 36 W CB 1.242 30.773 29.460 0.118 0.000 1.678 36 W HN 0.530 nan 8.180 nan 0.000 0.619 37 N N 1.370 119.760 118.700 -0.516 0.000 2.461 37 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 37 N C 0.084 175.584 175.510 -0.017 0.000 1.134 37 N CA 0.362 53.183 53.050 -0.381 0.000 0.878 37 N CB -0.270 37.860 38.487 -0.595 0.000 0.972 37 N HN 0.082 nan 8.380 nan 0.000 0.456 38 R N 0.359 120.902 120.500 0.073 0.000 2.565 38 R HA 0.291 4.631 4.340 -0.000 0.000 0.286 38 R C 0.339 176.677 176.300 0.064 0.000 1.256 38 R CA -0.283 55.878 56.100 0.103 0.000 1.238 38 R CB -0.080 30.277 30.300 0.095 0.000 1.153 38 R HN 0.075 nan 8.270 nan 0.000 0.553 39 L N 1.197 122.443 121.223 0.038 0.000 2.131 39 L HA 0.246 4.586 4.340 -0.000 0.000 0.206 39 L C 0.734 177.542 176.870 -0.103 0.000 1.087 39 L CA 1.098 55.869 54.840 -0.114 0.000 0.767 39 L CB -0.065 41.895 42.059 -0.164 0.000 0.917 39 L HN 0.463 nan 8.230 nan 0.000 0.441 40 A N -0.603 122.303 122.820 0.143 0.000 2.331 40 A HA 0.524 4.844 4.320 -0.000 0.000 0.320 40 A C -0.267 177.454 177.584 0.228 0.000 1.138 40 A CA -0.619 51.579 52.037 0.269 0.000 0.790 40 A CB 0.671 19.836 19.000 0.275 0.000 1.206 40 A HN 0.013 nan 8.150 nan 0.000 0.470 41 K N 2.581 123.104 120.400 0.206 0.000 2.144 41 K HA 0.294 4.614 4.320 -0.000 0.000 0.270 41 K C -1.792 174.936 176.600 0.213 0.000 1.005 41 K CA -1.792 54.587 56.287 0.153 0.000 0.932 41 K CB 1.119 33.674 32.500 0.092 0.000 1.021 41 K HN 0.310 nan 8.250 nan 0.000 0.462 42 P HA -0.252 nan 4.420 nan 0.000 0.219 42 P C 0.146 177.392 177.300 -0.090 0.000 1.151 42 P CA 1.519 64.581 63.100 -0.063 0.000 0.850 42 P CB 0.116 31.781 31.700 -0.060 0.000 0.784 43 D N -2.081 118.338 120.400 0.032 0.000 2.395 43 D HA 0.172 4.811 4.640 -0.000 0.000 0.226 43 D C 0.203 176.570 176.300 0.112 0.000 1.146 43 D CA -0.261 53.765 54.000 0.043 0.000 0.830 43 D CB -0.201 40.613 40.800 0.022 0.000 0.958 43 D HN 0.029 nan 8.370 nan 0.000 0.501 44 A N 2.210 125.170 122.820 0.234 0.000 2.327 44 A HA 0.481 4.801 4.320 -0.000 0.000 0.283 44 A C -2.177 175.497 177.584 0.149 0.000 1.127 44 A CA -1.210 50.937 52.037 0.182 0.000 0.810 44 A CB 0.374 19.482 19.000 0.180 0.000 1.066 44 A HN 0.070 nan 8.150 nan 0.000 0.492 45 P HA 0.451 nan 4.420 nan 0.000 0.271 45 P C 0.406 177.614 177.300 -0.154 0.000 1.216 45 P CA 1.114 64.185 63.100 -0.049 0.000 0.776 45 P CB 0.932 32.588 31.700 -0.074 0.000 0.881 46 G N 1.379 110.113 108.800 -0.109 0.000 2.462 46 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 46 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 46 G C -1.167 173.676 174.900 -0.095 0.000 1.295 46 G CA -0.771 44.229 45.100 -0.166 0.000 0.941 46 G HN 0.674 nan 8.290 nan 0.000 0.554 47 E N 0.464 120.589 120.200 -0.125 0.000 2.129 47 E HA 0.214 4.564 4.350 -0.000 0.000 0.283 47 E C -0.005 176.560 176.600 -0.058 0.000 1.080 47 E CA -0.476 55.896 56.400 -0.047 0.000 0.867 47 E CB 0.010 29.670 29.700 -0.067 0.000 1.056 47 E HN 0.465 nan 8.360 nan 0.000 0.404 48 H N 5.842 124.896 119.070 -0.026 0.000 3.017 48 H HA 0.117 4.672 4.556 -0.000 0.000 0.276 48 H C 0.390 175.744 175.328 0.045 0.000 1.062 48 H CA 0.182 56.240 56.048 0.016 0.000 1.486 48 H CB 0.030 29.811 29.762 0.032 0.000 1.507 48 H HN 0.475 nan 8.280 nan 0.000 0.508 49 I N 0.950 121.594 120.570 0.122 0.000 2.910 49 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 49 I C -1.033 175.174 176.117 0.151 0.000 1.043 49 I CA -1.405 59.989 61.300 0.156 0.000 1.053 49 I CB 2.066 40.211 38.000 0.241 0.000 1.242 49 I HN 0.207 nan 8.210 nan 0.000 0.452 50 L N 4.247 125.544 121.223 0.124 0.000 2.349 50 L HA 0.610 4.950 4.340 -0.000 0.000 0.278 50 L C -1.400 175.509 176.870 0.065 0.000 0.996 50 L CA -0.312 54.538 54.840 0.018 0.000 0.825 50 L CB 1.463 43.498 42.059 -0.040 0.000 1.243 50 L HN 0.606 nan 8.230 nan 0.000 0.412 51 L N 6.488 127.739 121.223 0.047 0.000 2.317 51 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 51 L C -0.821 175.965 176.870 -0.141 0.000 1.024 51 L CA -0.867 54.032 54.840 0.098 0.000 0.810 51 L CB 1.673 43.906 42.059 0.291 0.000 1.240 51 L HN 0.536 nan 8.230 nan 0.000 0.427 52 L N 0.891 121.881 121.223 -0.389 0.000 2.479 52 L HA 1.073 5.413 4.340 -0.000 0.000 0.255 52 L C -0.489 175.726 176.870 -1.092 0.000 1.026 52 L CA -0.574 53.787 54.840 -0.799 0.000 0.842 52 L CB 1.092 42.904 42.059 -0.412 0.000 1.444 52 L HN 0.645 nan 8.230 nan 0.000 0.409 53 G N 0.393 108.335 108.800 -1.432 0.000 2.356 53 G HA2 0.484 4.443 3.960 -0.000 0.000 0.294 53 G HA3 0.484 4.443 3.960 -0.000 0.000 0.294 53 G C -2.117 172.351 174.900 -0.720 0.000 1.423 53 G CA -0.629 43.922 45.100 -0.915 0.000 0.806 53 G HN 0.761 nan 8.290 nan 0.000 0.527 54 Q N -1.155 118.482 119.800 -0.271 0.000 2.399 54 Q HA 0.701 5.041 4.340 -0.000 0.000 0.276 54 Q C -0.992 174.908 176.000 -0.167 0.000 1.098 54 Q CA -1.036 54.626 55.803 -0.235 0.000 0.827 54 Q CB 3.242 31.738 28.738 -0.403 0.000 1.386 54 Q HN 0.407 nan 8.270 nan 0.000 0.443 55 V N 1.810 121.597 119.914 -0.211 0.000 2.448 55 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 55 V C -1.255 174.655 176.094 -0.306 0.000 1.025 55 V CA -0.709 61.522 62.300 -0.116 0.000 0.859 55 V CB 0.657 32.500 31.823 0.033 0.000 0.988 55 V HN 0.615 nan 8.190 nan 0.000 0.431 56 Y N 2.218 122.538 120.300 0.032 0.000 2.446 56 Y HA 0.558 5.107 4.550 -0.000 0.000 0.338 56 Y C 0.411 176.323 175.900 0.020 0.000 1.055 56 Y CA -0.993 57.117 58.100 0.017 0.000 1.101 56 Y CB 1.556 40.010 38.460 -0.010 0.000 1.221 56 Y HN 0.830 nan 8.280 nan 0.000 0.460 57 D N -0.292 120.217 120.400 0.183 0.000 2.507 57 D HA 0.253 4.893 4.640 -0.000 0.000 0.280 57 D C 1.328 177.670 176.300 0.070 0.000 1.219 57 D CA -0.475 53.589 54.000 0.106 0.000 1.085 57 D CB 0.125 40.978 40.800 0.088 0.000 1.134 57 D HN 0.625 nan 8.370 nan 0.000 0.583 58 G N -1.503 107.319 108.800 0.037 0.000 2.744 58 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.211 58 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.211 58 G C 0.791 175.667 174.900 -0.040 0.000 1.143 58 G CA -0.002 45.101 45.100 0.004 0.000 0.788 58 G HN 0.381 nan 8.290 nan 0.000 0.534 59 N N 0.206 118.863 118.700 -0.071 0.000 2.236 59 N HA 0.127 4.867 4.740 -0.000 0.000 0.196 59 N C 1.625 176.879 175.510 -0.426 0.000 1.114 59 N CA 0.732 53.660 53.050 -0.203 0.000 0.859 59 N CB 0.697 39.105 38.487 -0.132 0.000 0.982 59 N HN 0.330 nan 8.380 nan 0.000 0.493 60 G N 0.556 109.218 108.800 -0.230 0.000 2.143 60 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 60 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 60 G C -0.244 174.639 174.900 -0.027 0.000 0.981 60 G CA 0.099 45.092 45.100 -0.179 0.000 0.665 60 G HN 0.533 nan 8.290 nan 0.000 0.528 61 H N -0.871 118.295 119.070 0.160 0.000 2.482 61 H HA 0.614 5.170 4.556 -0.000 0.000 0.344 61 H C 0.852 176.266 175.328 0.143 0.000 1.151 61 H CA -0.969 55.168 56.048 0.148 0.000 1.300 61 H CB 1.145 30.953 29.762 0.077 0.000 1.494 61 H HN 0.162 nan 8.280 nan 0.000 0.542 62 L N 2.194 123.530 121.223 0.187 0.000 2.416 62 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 62 L C -0.361 176.467 176.870 -0.071 0.000 1.161 62 L CA -0.420 54.391 54.840 -0.049 0.000 0.845 62 L CB 0.631 42.626 42.059 -0.106 0.000 1.119 62 L HN 0.376 nan 8.230 nan 0.000 0.464 63 V N 5.208 125.056 119.914 -0.111 0.000 2.322 63 V HA 0.186 4.306 4.120 -0.000 0.000 0.258 63 V C 0.911 176.923 176.094 -0.137 0.000 1.074 63 V CA -0.252 61.997 62.300 -0.084 0.000 0.909 63 V CB 0.476 32.283 31.823 -0.027 0.000 1.090 63 V HN 0.685 nan 8.190 nan 0.000 0.486 64 R N 2.673 123.001 120.500 -0.286 0.000 2.555 64 R HA 0.159 4.499 4.340 -0.000 0.000 0.272 64 R C -0.136 175.992 176.300 -0.285 0.000 1.089 64 R CA 0.159 55.986 56.100 -0.454 0.000 1.126 64 R CB 0.028 29.693 30.300 -1.058 0.000 1.250 64 R HN 0.909 nan 8.270 nan 0.000 0.551 65 D N -1.876 118.505 120.400 -0.031 0.000 2.740 65 D HA -0.038 4.602 4.640 -0.000 0.000 0.305 65 D C -0.023 176.356 176.300 0.131 0.000 1.583 65 D CA -0.425 53.649 54.000 0.124 0.000 0.790 65 D CB -0.105 40.737 40.800 0.070 0.000 1.187 65 D HN -0.020 nan 8.370 nan 0.000 0.447 66 S N -0.328 115.495 115.700 0.204 0.000 2.632 66 S HA 0.667 5.137 4.470 -0.000 0.000 0.267 66 S C -0.416 174.438 174.600 0.423 0.000 1.276 66 S CA -0.753 57.584 58.200 0.228 0.000 0.998 66 S CB 1.138 64.418 63.200 0.133 0.000 0.953 66 S HN 0.232 nan 8.310 nan 0.000 0.547 67 F N 1.228 121.299 119.950 0.203 0.000 2.557 67 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 67 F C -2.011 173.911 175.800 0.202 0.000 1.141 67 F CA -1.202 56.934 58.000 0.227 0.000 0.922 67 F CB 1.121 40.240 39.000 0.199 0.000 1.194 67 F HN 0.556 nan 8.300 nan 0.000 0.443 68 L N 4.979 125.784 121.223 -0.695 0.000 2.354 68 L HA 0.587 4.926 4.340 -0.000 0.000 0.269 68 L C -0.838 175.581 176.870 -0.753 0.000 1.005 68 L CA -0.526 53.957 54.840 -0.595 0.000 0.819 68 L CB 2.194 43.861 42.059 -0.653 0.000 1.311 68 L HN 0.534 nan 8.230 nan 0.000 0.423 69 E N 1.414 121.382 120.200 -0.385 0.000 2.234 69 E HA 0.648 4.997 4.350 -0.000 0.000 0.266 69 E C -1.261 175.228 176.600 -0.184 0.000 0.877 69 E CA -0.807 55.401 56.400 -0.321 0.000 0.758 69 E CB 2.923 32.648 29.700 0.043 0.000 1.170 69 E HN 0.420 nan 8.360 nan 0.000 0.415 70 V N -0.016 119.715 119.914 -0.306 0.000 2.715 70 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 70 V C -0.926 175.286 176.094 0.197 0.000 1.054 70 V CA -0.806 61.453 62.300 -0.069 0.000 0.928 70 V CB 2.006 33.748 31.823 -0.134 0.000 1.007 70 V HN 0.811 nan 8.190 nan 0.000 0.437 71 W N 5.720 127.084 121.300 0.108 0.000 2.884 71 W HA 0.638 5.298 4.660 0.000 0.000 0.336 71 W C -1.390 175.276 176.519 0.246 0.000 1.038 71 W CA -0.463 57.033 57.345 0.252 0.000 1.247 71 W CB 2.007 31.649 29.460 0.302 0.000 1.351 71 W HN 1.010 nan 8.180 nan 0.000 0.446 72 Q N 3.799 123.466 119.800 -0.222 0.000 2.462 72 Q HA 0.798 5.138 4.340 -0.000 0.000 0.285 72 Q C -1.273 174.356 176.000 -0.619 0.000 1.035 72 Q CA -0.959 54.658 55.803 -0.310 0.000 0.799 72 Q CB 2.120 30.777 28.738 -0.136 0.000 1.452 72 Q HN 0.336 nan 8.270 nan 0.000 0.404 73 A N 1.153 123.407 122.820 -0.944 0.000 2.272 73 A HA 0.502 4.822 4.320 -0.000 0.000 0.275 73 A C -0.384 176.885 177.584 -0.524 0.000 1.096 73 A CA -0.023 51.380 52.037 -1.058 0.000 0.822 73 A CB 0.095 18.373 19.000 -1.204 0.000 1.088 73 A HN 0.893 nan 8.150 nan 0.000 0.495 74 D N -0.474 119.640 120.400 -0.476 0.000 2.440 74 D HA 0.425 5.065 4.640 -0.000 0.000 0.269 74 D C 1.140 177.110 176.300 -0.550 0.000 1.249 74 D CA 0.157 53.742 54.000 -0.691 0.000 1.055 74 D CB 0.159 40.637 40.800 -0.538 0.000 1.104 74 D HN 0.458 nan 8.370 nan 0.000 0.561 75 A N -0.312 122.184 122.820 -0.540 0.000 1.978 75 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 75 A C 1.623 179.047 177.584 -0.267 0.000 1.170 75 A CA 1.336 53.149 52.037 -0.373 0.000 0.636 75 A CB -0.756 18.050 19.000 -0.324 0.000 0.810 75 A HN 0.562 nan 8.150 nan 0.000 0.448 76 N N -0.762 117.794 118.700 -0.241 0.000 2.398 76 N HA 0.153 4.893 4.740 -0.000 0.000 0.188 76 N C 0.954 176.364 175.510 -0.167 0.000 1.122 76 N CA 0.946 53.895 53.050 -0.169 0.000 0.866 76 N CB 0.273 38.684 38.487 -0.128 0.000 0.970 76 N HN 0.646 nan 8.380 nan 0.000 0.462 77 G N 1.179 109.839 108.800 -0.233 0.000 2.212 77 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.255 77 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.255 77 G C -0.457 174.311 174.900 -0.220 0.000 1.062 77 G CA -0.165 44.790 45.100 -0.241 0.000 0.815 77 G HN 0.385 nan 8.290 nan 0.000 0.497 78 E N -0.945 119.106 120.200 -0.248 0.000 2.222 78 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 78 E C -0.916 175.549 176.600 -0.225 0.000 0.884 78 E CA -0.966 55.348 56.400 -0.143 0.000 0.764 78 E CB 1.466 31.131 29.700 -0.058 0.000 1.169 78 E HN 0.265 nan 8.360 nan 0.000 0.413 79 Y N 1.892 122.157 120.300 -0.059 0.000 2.404 79 Y HA 0.058 4.608 4.550 0.000 0.000 0.344 79 Y C 0.359 176.268 175.900 0.015 0.000 0.995 79 Y CA -0.422 57.613 58.100 -0.109 0.000 1.201 79 Y CB 0.856 39.285 38.460 -0.050 0.000 1.151 79 Y HN 0.205 nan 8.280 nan 0.000 0.517 80 Q N 4.361 124.234 119.800 0.122 0.000 2.490 80 Q HA 0.035 4.375 4.340 -0.000 0.000 0.226 80 Q C 0.465 176.643 176.000 0.298 0.000 1.132 80 Q CA -0.166 55.743 55.803 0.176 0.000 0.928 80 Q CB 0.547 29.370 28.738 0.143 0.000 1.299 80 Q HN 0.825 nan 8.270 nan 0.000 0.528 81 D N 0.380 121.006 120.400 0.377 0.000 2.234 81 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 81 D C 0.226 176.697 176.300 0.285 0.000 0.962 81 D CA 0.171 54.440 54.000 0.448 0.000 0.855 81 D CB 0.243 41.249 40.800 0.344 0.000 0.951 81 D HN 0.274 nan 8.370 nan 0.000 0.500 82 A N 0.747 123.690 122.820 0.206 0.000 2.666 82 A HA 0.163 4.483 4.320 -0.000 0.000 0.301 82 A C -0.775 176.910 177.584 0.169 0.000 1.470 82 A CA -0.483 51.647 52.037 0.156 0.000 1.159 82 A CB -1.162 17.900 19.000 0.104 0.000 1.116 82 A HN 0.274 nan 8.150 nan 0.000 0.548 83 Y N 3.499 123.853 120.300 0.090 0.000 2.465 83 Y HA 0.288 4.838 4.550 0.000 0.000 0.331 83 Y C 0.301 176.242 175.900 0.069 0.000 1.102 83 Y CA 0.836 58.992 58.100 0.092 0.000 1.358 83 Y CB 0.329 38.852 38.460 0.105 0.000 1.213 83 Y HN 0.718 nan 8.280 nan 0.000 0.525 84 N N 5.429 123.945 118.700 -0.307 0.000 2.431 84 N HA 0.137 4.876 4.740 -0.000 0.000 0.275 84 N C -0.406 174.913 175.510 -0.320 0.000 1.091 84 N CA -0.479 52.470 53.050 -0.168 0.000 0.922 84 N CB 1.413 39.861 38.487 -0.064 0.000 1.666 84 N HN 0.840 nan 8.380 nan 0.000 0.484 85 L N 1.860 122.986 121.223 -0.162 0.000 2.395 85 L HA 0.088 4.428 4.340 -0.000 0.000 0.218 85 L C 1.460 178.287 176.870 -0.072 0.000 1.130 85 L CA 0.866 55.634 54.840 -0.120 0.000 0.826 85 L CB 0.103 42.163 42.059 0.002 0.000 0.941 85 L HN 0.580 nan 8.230 nan 0.000 0.451 86 E N -0.591 119.577 120.200 -0.054 0.000 2.435 86 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 86 E C 0.254 176.838 176.600 -0.027 0.000 1.029 86 E CA -0.236 56.150 56.400 -0.025 0.000 0.865 86 E CB 0.176 29.871 29.700 -0.009 0.000 0.833 86 E HN 0.379 nan 8.360 nan 0.000 0.510 87 N N 0.621 119.286 118.700 -0.059 0.000 2.441 87 N HA -0.003 4.737 4.740 -0.000 0.000 0.251 87 N C 0.614 176.118 175.510 -0.011 0.000 1.242 87 N CA 0.221 53.247 53.050 -0.041 0.000 0.898 87 N CB 1.134 39.571 38.487 -0.084 0.000 1.100 87 N HN 0.048 nan 8.380 nan 0.000 0.443 88 A N 1.843 124.687 122.820 0.039 0.000 1.930 88 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 88 A C 0.425 178.104 177.584 0.159 0.000 1.175 88 A CA 1.170 53.259 52.037 0.087 0.000 0.627 88 A CB -0.128 18.926 19.000 0.091 0.000 0.815 88 A HN 0.584 nan 8.150 nan 0.000 0.443 89 F N -0.377 119.550 119.950 -0.037 0.000 2.581 89 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 89 F C -1.457 174.313 175.800 -0.052 0.000 1.113 89 F CA -1.370 56.599 58.000 -0.051 0.000 0.935 89 F CB 1.502 40.455 39.000 -0.077 0.000 1.232 89 F HN -0.028 nan 8.300 nan 0.000 0.445 90 N N 3.118 121.251 118.700 -0.944 0.000 2.314 90 N HA 0.209 4.949 4.740 -0.000 0.000 0.294 90 N C -0.222 174.732 175.510 -0.927 0.000 1.029 90 N CA -0.364 52.310 53.050 -0.627 0.000 0.845 90 N CB 2.219 40.458 38.487 -0.414 0.000 1.321 90 N HN 0.570 nan 8.380 nan 0.000 0.481 91 S N 0.729 116.216 115.700 -0.355 0.000 2.522 91 S HA 0.072 4.542 4.470 -0.000 0.000 0.227 91 S C 0.170 174.846 174.600 0.127 0.000 0.986 91 S CA 0.404 58.453 58.200 -0.252 0.000 0.929 91 S CB -0.087 62.868 63.200 -0.409 0.000 0.769 91 S HN 0.495 nan 8.310 nan 0.000 0.529 92 F N 0.885 120.988 119.950 0.255 0.000 2.480 92 F HA 0.691 5.218 4.527 -0.000 0.000 0.329 92 F C 0.246 176.194 175.800 0.247 0.000 1.091 92 F CA -0.495 57.737 58.000 0.386 0.000 0.972 92 F CB 1.486 40.748 39.000 0.435 0.000 1.150 92 F HN -0.013 nan 8.300 nan 0.000 0.467 93 G N 4.605 113.021 108.800 -0.640 0.000 2.673 93 G HA2 0.578 4.538 3.960 -0.000 0.000 0.292 93 G HA3 0.578 4.538 3.960 -0.000 0.000 0.292 93 G C -2.050 172.429 174.900 -0.702 0.000 1.450 93 G CA -1.131 43.690 45.100 -0.465 0.000 0.837 93 G HN 0.640 nan 8.290 nan 0.000 0.505 94 R N -0.183 120.071 120.500 -0.410 0.000 2.750 94 R HA 0.855 5.195 4.340 -0.000 0.000 0.281 94 R C -1.030 174.942 176.300 -0.547 0.000 0.972 94 R CA -0.787 55.088 56.100 -0.375 0.000 0.912 94 R CB 2.329 32.678 30.300 0.082 0.000 1.187 94 R HN 0.604 nan 8.270 nan 0.000 0.464 95 T N -0.557 113.646 114.554 -0.585 0.000 2.762 95 T HA 0.789 5.139 4.350 -0.000 0.000 0.301 95 T C -1.809 172.763 174.700 -0.213 0.000 1.299 95 T CA -0.309 61.392 62.100 -0.665 0.000 1.005 95 T CB 1.977 70.566 68.868 -0.465 0.000 1.377 95 T HN 0.778 nan 8.240 nan 0.000 0.504 96 A N 0.889 123.739 122.820 0.051 0.000 2.586 96 A HA 0.796 5.116 4.320 -0.000 0.000 0.290 96 A C -0.620 177.117 177.584 0.254 0.000 1.086 96 A CA -0.361 51.824 52.037 0.246 0.000 0.665 96 A CB 1.188 20.429 19.000 0.402 0.000 1.279 96 A HN 1.241 nan 8.150 nan 0.000 0.423 97 T N -0.441 114.269 114.554 0.259 0.000 2.792 97 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 97 T C 0.092 174.895 174.700 0.170 0.000 0.990 97 T CA 0.188 62.405 62.100 0.194 0.000 0.960 97 T CB 0.946 69.910 68.868 0.160 0.000 0.939 97 T HN 1.491 nan 8.240 nan 0.000 0.439 98 T N 0.086 114.707 114.554 0.112 0.000 2.841 98 T HA 0.567 4.917 4.350 -0.000 0.000 0.276 98 T C 0.459 175.203 174.700 0.074 0.000 1.003 98 T CA -0.963 61.229 62.100 0.154 0.000 0.995 98 T CB 0.754 69.710 68.868 0.147 0.000 1.260 98 T HN 0.336 nan 8.240 nan 0.000 0.581 99 F N 0.561 120.582 119.950 0.118 0.000 2.456 99 F HA 0.089 4.615 4.527 -0.000 0.000 0.298 99 F C 2.013 177.854 175.800 0.068 0.000 1.104 99 F CA 0.634 58.686 58.000 0.087 0.000 1.435 99 F CB -0.060 38.990 39.000 0.084 0.000 1.078 99 F HN 0.508 nan 8.300 nan 0.000 0.546 100 D N -0.213 120.323 120.400 0.228 0.000 2.216 100 D HA 0.140 4.780 4.640 -0.000 0.000 0.208 100 D C 0.770 177.131 176.300 0.102 0.000 0.960 100 D CA 0.778 54.866 54.000 0.147 0.000 0.861 100 D CB 0.060 40.937 40.800 0.127 0.000 0.985 100 D HN 0.084 nan 8.370 nan 0.000 0.493 101 A N 0.301 123.177 122.820 0.095 0.000 2.605 101 A HA 0.558 4.878 4.320 -0.000 0.000 0.293 101 A C 0.925 178.536 177.584 0.045 0.000 1.216 101 A CA -0.437 51.641 52.037 0.068 0.000 0.742 101 A CB 1.197 20.250 19.000 0.089 0.000 1.170 101 A HN 0.058 nan 8.150 nan 0.000 0.443 102 G N 0.673 109.474 108.800 0.002 0.000 2.956 102 G HA2 0.211 4.171 3.960 -0.000 0.000 0.207 102 G HA3 0.211 4.171 3.960 -0.000 0.000 0.207 102 G C 0.322 175.194 174.900 -0.047 0.000 1.162 102 G CA 0.347 45.422 45.100 -0.041 0.000 0.796 102 G HN 0.658 nan 8.290 nan 0.000 0.527 103 E N 1.012 121.193 120.200 -0.032 0.000 2.191 103 E HA 0.301 4.651 4.350 -0.000 0.000 0.263 103 E C -0.119 176.459 176.600 -0.037 0.000 0.881 103 E CA -1.274 55.061 56.400 -0.108 0.000 0.757 103 E CB 1.011 30.628 29.700 -0.138 0.000 1.147 103 E HN 0.330 nan 8.360 nan 0.000 0.414 104 W N 3.533 124.815 121.300 -0.030 0.000 2.237 104 W HA 0.446 5.106 4.660 0.000 0.000 0.335 104 W C -0.657 175.824 176.519 -0.063 0.000 1.230 104 W CA -0.611 56.708 57.345 -0.044 0.000 1.253 104 W CB 0.361 29.785 29.460 -0.060 0.000 1.129 104 W HN 0.432 nan 8.180 nan 0.000 0.590 105 T N 0.692 115.355 114.554 0.182 0.000 2.893 105 T HA 0.706 5.056 4.350 -0.000 0.000 0.291 105 T C -1.470 173.258 174.700 0.047 0.000 1.028 105 T CA -0.904 61.207 62.100 0.018 0.000 0.995 105 T CB 2.241 71.078 68.868 -0.052 0.000 1.051 105 T HN 0.490 nan 8.240 nan 0.000 0.470 106 L N 2.239 123.440 121.223 -0.037 0.000 2.516 106 L HA 0.437 4.777 4.340 -0.000 0.000 0.267 106 L C -1.222 175.569 176.870 -0.132 0.000 0.957 106 L CA -0.448 54.380 54.840 -0.020 0.000 0.860 106 L CB 1.779 43.927 42.059 0.149 0.000 1.265 106 L HN 0.837 nan 8.230 nan 0.000 0.403 107 H N 3.369 122.473 119.070 0.057 0.000 2.556 107 H HA 0.590 5.145 4.556 -0.000 0.000 0.310 107 H C -0.500 174.889 175.328 0.102 0.000 1.057 107 H CA -0.261 55.842 56.048 0.091 0.000 1.264 107 H CB 1.834 31.649 29.762 0.090 0.000 1.404 107 H HN 0.614 nan 8.280 nan 0.000 0.462 108 T N 1.596 116.270 114.554 0.200 0.000 2.671 108 T HA 0.412 4.762 4.350 -0.000 0.000 0.300 108 T C -0.986 173.747 174.700 0.054 0.000 1.238 108 T CA -0.589 61.627 62.100 0.192 0.000 1.020 108 T CB 1.200 70.189 68.868 0.201 0.000 1.503 108 T HN 0.372 nan 8.240 nan 0.000 0.497 109 V N 0.327 120.215 119.914 -0.045 0.000 2.769 109 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 109 V C -0.001 175.931 176.094 -0.270 0.000 1.058 109 V CA -1.056 61.061 62.300 -0.304 0.000 0.952 109 V CB 1.414 32.885 31.823 -0.587 0.000 1.019 109 V HN 0.958 nan 8.190 nan 0.000 0.445 110 K N 4.171 124.383 120.400 -0.312 0.000 2.412 110 K HA 0.321 4.641 4.320 -0.000 0.000 0.284 110 K C -2.239 174.112 176.600 -0.414 0.000 1.046 110 K CA -1.451 54.575 56.287 -0.434 0.000 0.999 110 K CB 0.677 32.864 32.500 -0.522 0.000 0.941 110 K HN 0.693 nan 8.250 nan 0.000 0.474 111 P HA 0.039 nan 4.420 nan 0.000 0.272 111 P C -0.124 176.983 177.300 -0.322 0.000 1.223 111 P CA -0.303 62.583 63.100 -0.356 0.000 0.784 111 P CB 0.955 32.467 31.700 -0.314 0.000 0.923 112 G N 0.911 109.517 108.800 -0.323 0.000 2.543 112 G HA2 0.391 4.350 3.960 -0.000 0.000 0.290 112 G HA3 0.391 4.350 3.960 -0.000 0.000 0.290 112 G C -0.552 174.232 174.900 -0.193 0.000 1.310 112 G CA -0.641 44.316 45.100 -0.238 0.000 1.025 112 G HN 0.363 nan 8.290 nan 0.000 0.502 113 V N 0.171 120.014 119.914 -0.119 0.000 2.530 113 V HA 0.399 4.518 4.120 -0.000 0.000 0.282 113 V C 0.397 176.466 176.094 -0.042 0.000 1.048 113 V CA -0.333 61.935 62.300 -0.053 0.000 0.997 113 V CB 0.784 32.596 31.823 -0.019 0.000 0.987 113 V HN 0.659 nan 8.190 nan 0.000 0.477 114 V N 2.167 122.090 119.914 0.014 0.000 2.656 114 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 114 V C -0.346 175.805 176.094 0.095 0.000 1.051 114 V CA -1.139 61.198 62.300 0.062 0.000 0.893 114 V CB 1.896 33.800 31.823 0.134 0.000 0.999 114 V HN 0.697 nan 8.190 nan 0.000 0.426 115 N N 3.368 122.111 118.700 0.072 0.000 2.483 115 N HA 0.314 5.054 4.740 -0.000 0.000 0.269 115 N C 0.014 175.557 175.510 0.055 0.000 1.209 115 N CA -0.294 52.789 53.050 0.056 0.000 0.969 115 N CB 0.804 39.312 38.487 0.036 0.000 1.173 115 N HN 1.025 nan 8.380 nan 0.000 0.475 116 N N -0.474 118.245 118.700 0.032 0.000 2.431 116 N HA 0.253 4.993 4.740 -0.000 0.000 0.289 116 N C 0.726 176.239 175.510 0.005 0.000 1.277 116 N CA -0.345 52.710 53.050 0.009 0.000 0.972 116 N CB -0.263 38.216 38.487 -0.012 0.000 1.143 116 N HN 0.404 nan 8.380 nan 0.000 0.578 117 A N -0.758 122.057 122.820 -0.008 0.000 1.978 117 A HA 0.032 4.351 4.320 -0.000 0.000 0.220 117 A C 1.992 179.576 177.584 -0.000 0.000 1.170 117 A CA 2.101 54.135 52.037 -0.005 0.000 0.636 117 A CB -1.412 17.581 19.000 -0.013 0.000 0.810 117 A HN 0.870 nan 8.150 nan 0.000 0.448 118 A N -1.901 120.918 122.820 -0.002 0.000 2.238 118 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 118 A C 1.752 179.339 177.584 0.004 0.000 1.177 118 A CA 1.177 53.215 52.037 0.001 0.000 0.804 118 A CB -0.929 18.070 19.000 -0.001 0.000 0.823 118 A HN 1.905 nan 8.150 nan 0.000 0.482 119 G N -1.516 107.288 108.800 0.008 0.000 2.136 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 119 G C 0.066 174.974 174.900 0.012 0.000 0.989 119 G CA 0.140 45.247 45.100 0.011 0.000 0.682 119 G HN 0.811 nan 8.290 nan 0.000 0.522 120 V N 1.220 121.141 119.914 0.012 0.000 2.432 120 V HA 0.436 4.555 4.120 -0.000 0.000 0.275 120 V C -1.646 174.461 176.094 0.023 0.000 1.043 120 V CA -1.738 60.570 62.300 0.013 0.000 0.925 120 V CB 1.642 33.470 31.823 0.007 0.000 0.985 120 V HN 0.085 nan 8.190 nan 0.000 0.466 121 P HA 0.198 nan 4.420 nan 0.000 0.267 121 P C -0.316 177.019 177.300 0.058 0.000 1.209 121 P CA 0.308 63.432 63.100 0.040 0.000 0.763 121 P CB 0.376 32.095 31.700 0.031 0.000 0.816 122 M N 2.323 121.978 119.600 0.091 0.000 2.409 122 M HA 0.517 4.997 4.480 -0.000 0.000 0.329 122 M C 0.584 177.006 176.300 0.202 0.000 1.180 122 M CA -0.814 54.566 55.300 0.133 0.000 1.053 122 M CB 1.547 34.229 32.600 0.137 0.000 1.586 122 M HN 0.279 nan 8.290 nan 0.000 0.461 123 A N 2.689 125.679 122.820 0.284 0.000 2.366 123 A HA 0.441 4.761 4.320 -0.000 0.000 0.249 123 A C -2.426 175.381 177.584 0.371 0.000 1.084 123 A CA -1.232 50.999 52.037 0.323 0.000 0.794 123 A CB -0.711 18.521 19.000 0.386 0.000 1.034 123 A HN 0.449 nan 8.150 nan 0.000 0.491 124 P HA 0.101 nan 4.420 nan 0.000 0.261 124 P C -0.672 176.717 177.300 0.148 0.000 1.203 124 P CA 1.013 64.191 63.100 0.131 0.000 0.767 124 P CB 0.101 31.849 31.700 0.080 0.000 0.785 125 H N 2.615 121.595 119.070 -0.150 0.000 2.980 125 H HA 0.589 5.145 4.556 -0.000 0.000 0.367 125 H C -1.238 173.928 175.328 -0.269 0.000 1.206 125 H CA -1.206 54.558 56.048 -0.473 0.000 1.126 125 H CB 1.280 30.499 29.762 -0.906 0.000 1.838 125 H HN 0.153 nan 8.280 nan 0.000 0.552 126 I N 2.398 122.808 120.570 -0.267 0.000 2.410 126 I HA 0.130 4.300 4.170 -0.000 0.000 0.286 126 I C -0.462 175.641 176.117 -0.023 0.000 1.009 126 I CA -0.775 60.441 61.300 -0.140 0.000 1.111 126 I CB 1.529 39.445 38.000 -0.140 0.000 1.262 126 I HN 0.408 nan 8.210 nan 0.000 0.443 127 N N 7.850 126.633 118.700 0.138 0.000 2.442 127 N HA 0.425 5.165 4.740 -0.000 0.000 0.265 127 N C -0.609 175.045 175.510 0.239 0.000 1.138 127 N CA 0.119 53.317 53.050 0.246 0.000 0.956 127 N CB 1.694 40.396 38.487 0.359 0.000 1.067 127 N HN 0.451 nan 8.380 nan 0.000 0.474 128 I N 0.686 121.399 120.570 0.238 0.000 2.603 128 I HA 0.233 4.403 4.170 -0.000 0.000 0.300 128 I C 0.120 176.386 176.117 0.248 0.000 1.017 128 I CA -0.580 60.824 61.300 0.174 0.000 1.098 128 I CB 1.818 39.885 38.000 0.112 0.000 1.279 128 I HN 0.223 nan 8.210 nan 0.000 0.437 129 S N 5.158 120.940 115.700 0.137 0.000 2.659 129 S HA 0.500 4.970 4.470 -0.000 0.000 0.312 129 S C -0.940 173.555 174.600 -0.175 0.000 1.114 129 S CA -0.411 57.806 58.200 0.029 0.000 1.063 129 S CB 1.392 64.691 63.200 0.165 0.000 0.996 129 S HN 0.354 nan 8.310 nan 0.000 0.478 130 L N 4.958 125.987 121.223 -0.323 0.000 2.282 130 L HA 0.739 5.079 4.340 -0.000 0.000 0.288 130 L C -1.692 174.920 176.870 -0.431 0.000 1.033 130 L CA -0.009 54.672 54.840 -0.266 0.000 0.807 130 L CB 0.085 42.045 42.059 -0.165 0.000 1.209 130 L HN 0.496 nan 8.230 nan 0.000 0.423 131 F N 4.296 124.259 119.950 0.023 0.000 2.563 131 F HA 0.925 5.452 4.527 -0.001 0.000 0.316 131 F C 0.299 176.147 175.800 0.080 0.000 1.076 131 F CA -0.078 57.974 58.000 0.086 0.000 0.921 131 F CB 1.999 41.136 39.000 0.227 0.000 1.209 131 F HN 0.730 nan 8.300 nan 0.000 0.462 132 A N 1.531 124.477 122.820 0.210 0.000 2.456 132 A HA 0.608 4.928 4.320 -0.000 0.000 0.294 132 A C -1.362 176.245 177.584 0.038 0.000 1.057 132 A CA -1.295 50.801 52.037 0.099 0.000 0.623 132 A CB 1.097 20.134 19.000 0.061 0.000 1.338 132 A HN 0.825 nan 8.150 nan 0.000 0.464 133 R N 0.160 120.655 120.500 -0.007 0.000 2.543 133 R HA 0.519 4.859 4.340 -0.000 0.000 0.277 133 R C 0.928 177.217 176.300 -0.017 0.000 1.074 133 R CA 0.469 56.550 56.100 -0.030 0.000 1.076 133 R CB 0.399 30.661 30.300 -0.064 0.000 0.993 133 R HN 2.544 nan 8.270 nan 0.000 0.459 134 G N 2.283 111.071 108.800 -0.020 0.000 2.199 134 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 134 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 134 G C 0.120 175.001 174.900 -0.032 0.000 0.982 134 G CA 0.130 45.218 45.100 -0.020 0.000 0.632 134 G HN 0.605 nan 8.290 nan 0.000 0.529 135 I N 1.943 122.493 120.570 -0.033 0.000 2.388 135 I HA 0.226 4.396 4.170 -0.000 0.000 0.281 135 I C 1.028 177.121 176.117 -0.040 0.000 1.046 135 I CA -0.902 60.359 61.300 -0.065 0.000 1.187 135 I CB 0.951 38.898 38.000 -0.089 0.000 1.351 135 I HN -0.056 nan 8.210 nan 0.000 0.472 136 N N 4.698 123.369 118.700 -0.048 0.000 2.104 136 N HA -0.031 4.709 4.740 -0.000 0.000 0.190 136 N C 0.403 175.902 175.510 -0.019 0.000 1.024 136 N CA 1.414 54.447 53.050 -0.027 0.000 0.853 136 N CB 0.567 39.033 38.487 -0.035 0.000 1.008 136 N HN 0.517 nan 8.380 nan 0.000 0.424 137 I N 1.518 122.043 120.570 -0.074 0.000 2.533 137 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 137 I C -0.324 175.651 176.117 -0.237 0.000 1.056 137 I CA -0.924 60.319 61.300 -0.096 0.000 1.057 137 I CB 1.387 39.300 38.000 -0.145 0.000 1.240 137 I HN 0.154 nan 8.210 nan 0.000 0.423 138 H N 6.809 125.659 119.070 -0.367 0.000 3.016 138 H HA 0.115 4.670 4.556 -0.000 0.000 0.345 138 H C -1.334 173.573 175.328 -0.703 0.000 1.066 138 H CA -0.102 55.530 56.048 -0.693 0.000 1.390 138 H CB 0.320 29.321 29.762 -1.269 0.000 1.344 138 H HN 0.478 nan 8.280 nan 0.000 0.605 139 L N 3.790 124.612 121.223 -0.669 0.000 2.275 139 L HA 0.220 4.559 4.340 -0.000 0.000 0.288 139 L C 0.450 177.081 176.870 -0.399 0.000 1.046 139 L CA -0.566 53.865 54.840 -0.682 0.000 0.805 139 L CB 0.804 42.221 42.059 -1.070 0.000 1.193 139 L HN 0.559 nan 8.230 nan 0.000 0.426 140 H N 1.546 120.588 119.070 -0.047 0.000 2.458 140 H HA 0.524 5.080 4.556 -0.000 0.000 0.330 140 H C -0.302 175.309 175.328 0.471 0.000 1.111 140 H CA -0.120 56.069 56.048 0.234 0.000 1.245 140 H CB 2.281 32.190 29.762 0.244 0.000 1.456 140 H HN 0.530 nan 8.280 nan 0.000 0.488 141 T N 1.949 116.888 114.554 0.641 0.000 2.762 141 T HA 0.484 4.834 4.350 -0.000 0.000 0.301 141 T C -1.058 173.970 174.700 0.546 0.000 1.299 141 T CA -0.764 61.678 62.100 0.569 0.000 1.005 141 T CB 1.766 70.886 68.868 0.420 0.000 1.377 141 T HN 0.608 nan 8.240 nan 0.000 0.504 142 R N 1.109 121.907 120.500 0.497 0.000 2.686 142 R HA 0.604 4.944 4.340 -0.000 0.000 0.283 142 R C -1.270 174.986 176.300 -0.073 0.000 0.978 142 R CA -0.809 55.423 56.100 0.219 0.000 0.897 142 R CB 2.054 32.487 30.300 0.222 0.000 1.192 142 R HN 0.537 nan 8.270 nan 0.000 0.457 143 L N 3.613 124.558 121.223 -0.462 0.000 2.265 143 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 143 L C -1.429 174.915 176.870 -0.877 0.000 1.033 143 L CA -0.453 53.800 54.840 -0.979 0.000 0.814 143 L CB 0.385 41.802 42.059 -1.069 0.000 1.203 143 L HN 0.566 nan 8.230 nan 0.000 0.423 144 Y N 3.711 123.624 120.300 -0.645 0.000 2.534 144 Y HA 0.531 5.080 4.550 -0.000 0.000 0.329 144 Y C -0.469 175.008 175.900 -0.706 0.000 1.154 144 Y CA -0.276 57.514 58.100 -0.518 0.000 1.192 144 Y CB 1.638 40.000 38.460 -0.164 0.000 1.275 144 Y HN 0.376 nan 8.280 nan 0.000 0.491 145 F N 0.717 120.676 119.950 0.015 0.000 2.450 145 F HA 0.215 4.742 4.527 -0.000 0.000 0.332 145 F C 0.964 176.804 175.800 0.068 0.000 1.093 145 F CA -1.061 56.885 58.000 -0.089 0.000 1.003 145 F CB 1.013 39.823 39.000 -0.316 0.000 1.151 145 F HN 0.547 nan 8.300 nan 0.000 0.474 146 D N -0.143 120.443 120.400 0.310 0.000 2.312 146 D HA -0.169 4.471 4.640 -0.000 0.000 0.211 146 D C 0.902 177.324 176.300 0.203 0.000 0.964 146 D CA 0.937 55.074 54.000 0.228 0.000 0.877 146 D CB -0.505 40.417 40.800 0.204 0.000 0.924 146 D HN 0.587 nan 8.370 nan 0.000 0.515 147 D N 0.184 120.738 120.400 0.256 0.000 2.328 147 D HA -0.070 4.570 4.640 -0.000 0.000 0.226 147 D C 0.320 176.694 176.300 0.123 0.000 1.066 147 D CA 0.075 54.178 54.000 0.172 0.000 0.861 147 D CB -0.148 40.762 40.800 0.183 0.000 0.912 147 D HN 0.141 nan 8.370 nan 0.000 0.521 148 E N 0.277 120.562 120.200 0.142 0.000 2.815 148 E HA 0.298 4.648 4.350 -0.000 0.000 0.211 148 E C 1.113 177.770 176.600 0.095 0.000 1.004 148 E CA -0.291 56.176 56.400 0.112 0.000 1.173 148 E CB 1.029 30.820 29.700 0.151 0.000 1.163 148 E HN 0.271 nan 8.360 nan 0.000 0.449 149 A N 0.723 123.589 122.820 0.076 0.000 1.948 149 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 149 A C 2.096 179.698 177.584 0.031 0.000 1.177 149 A CA 1.506 53.572 52.037 0.049 0.000 0.636 149 A CB -0.193 18.833 19.000 0.042 0.000 0.815 149 A HN 0.251 nan 8.150 nan 0.000 0.449 150 Q N -1.128 118.691 119.800 0.032 0.000 2.119 150 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 150 Q C 2.393 178.407 176.000 0.024 0.000 0.972 150 Q CA 1.277 57.093 55.803 0.022 0.000 0.847 150 Q CB -0.288 28.462 28.738 0.020 0.000 0.903 150 Q HN 0.707 nan 8.270 nan 0.000 0.433 151 A N 0.987 123.831 122.820 0.039 0.000 1.970 151 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 151 A C 1.674 179.287 177.584 0.047 0.000 1.170 151 A CA 0.948 53.016 52.037 0.052 0.000 0.645 151 A CB -0.221 18.825 19.000 0.077 0.000 0.816 151 A HN 0.242 nan 8.150 nan 0.000 0.447 152 N N 0.938 119.659 118.700 0.035 0.000 2.166 152 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 152 N C 1.741 177.201 175.510 -0.083 0.000 1.019 152 N CA 1.569 54.591 53.050 -0.046 0.000 0.856 152 N CB -0.514 37.942 38.487 -0.052 0.000 0.993 152 N HN 0.453 nan 8.380 nan 0.000 0.426 153 A N 0.607 123.404 122.820 -0.039 0.000 2.066 153 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 153 A C 1.810 179.377 177.584 -0.029 0.000 1.157 153 A CA 1.061 53.076 52.037 -0.037 0.000 0.670 153 A CB 0.038 19.027 19.000 -0.018 0.000 0.804 153 A HN 0.057 nan 8.150 nan 0.000 0.453 154 K N -1.019 119.371 120.400 -0.016 0.000 2.353 154 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 154 K C 0.297 176.894 176.600 -0.004 0.000 1.031 154 K CA -0.040 56.243 56.287 -0.006 0.000 1.079 154 K CB -0.585 31.919 32.500 0.006 0.000 0.857 154 K HN 0.427 nan 8.250 nan 0.000 0.535 155 C N 4.989 124.281 119.300 -0.014 0.000 2.651 155 C HA 0.121 4.581 4.460 -0.000 0.000 0.410 155 C C -0.716 174.259 174.990 -0.025 0.000 1.372 155 C CA -1.583 57.432 59.018 -0.003 0.000 1.707 155 C CB 0.299 28.032 27.740 -0.012 0.000 2.501 155 C HN 0.276 nan 8.230 nan 0.000 0.598 156 P HA -0.077 nan 4.420 nan 0.000 0.223 156 P C 1.377 178.658 177.300 -0.033 0.000 1.151 156 P CA 1.282 64.370 63.100 -0.021 0.000 0.787 156 P CB 0.132 31.822 31.700 -0.016 0.000 0.788 157 V N -0.247 119.639 119.914 -0.048 0.000 2.446 157 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 157 V C 2.537 178.620 176.094 -0.018 0.000 1.039 157 V CA 0.993 63.249 62.300 -0.073 0.000 1.045 157 V CB -1.020 30.708 31.823 -0.159 0.000 0.681 157 V HN 0.012 nan 8.190 nan 0.000 0.459 158 L N 0.542 121.727 121.223 -0.062 0.000 2.156 158 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 158 L C 1.930 178.768 176.870 -0.053 0.000 1.095 158 L CA 1.676 56.448 54.840 -0.114 0.000 0.770 158 L CB -0.866 40.971 42.059 -0.371 0.000 0.914 158 L HN 0.329 nan 8.230 nan 0.000 0.439 159 N N -0.845 117.830 118.700 -0.042 0.000 2.461 159 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 159 N C 1.479 176.990 175.510 0.003 0.000 1.134 159 N CA 0.363 53.400 53.050 -0.023 0.000 0.878 159 N CB 0.262 38.735 38.487 -0.024 0.000 0.972 159 N HN 0.390 nan 8.380 nan 0.000 0.456 160 L N 0.456 121.693 121.223 0.023 0.000 2.529 160 L HA 0.225 4.565 4.340 -0.000 0.000 0.223 160 L C 0.429 177.340 176.870 0.069 0.000 1.113 160 L CA 0.204 55.071 54.840 0.045 0.000 0.861 160 L CB 0.222 42.313 42.059 0.053 0.000 1.012 160 L HN -0.008 nan 8.230 nan 0.000 0.461 161 I N 0.111 120.723 120.570 0.070 0.000 2.322 161 I HA -0.000 4.170 4.170 -0.000 0.000 0.292 161 I C 1.232 177.362 176.117 0.022 0.000 1.060 161 I CA -0.078 61.257 61.300 0.059 0.000 1.309 161 I CB 1.042 39.074 38.000 0.053 0.000 1.415 161 I HN 0.139 nan 8.210 nan 0.000 0.492 162 E N 4.101 124.312 120.200 0.019 0.000 2.065 162 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 162 E C 0.268 176.867 176.600 -0.002 0.000 1.016 162 E CA 1.248 57.653 56.400 0.007 0.000 0.818 162 E CB 0.093 29.797 29.700 0.007 0.000 0.749 162 E HN 0.573 nan 8.360 nan 0.000 0.453 163 Q N -0.109 119.686 119.800 -0.008 0.000 2.274 163 Q HA 0.125 4.465 4.340 -0.000 0.000 0.256 163 Q C -1.960 174.028 176.000 -0.020 0.000 0.927 163 Q CA -1.755 54.040 55.803 -0.014 0.000 0.939 163 Q CB 1.133 29.860 28.738 -0.018 0.000 1.201 163 Q HN 0.014 nan 8.270 nan 0.000 0.426 164 P HA -0.163 nan 4.420 nan 0.000 0.219 164 P C 0.765 178.050 177.300 -0.026 0.000 1.146 164 P CA 1.267 64.353 63.100 -0.024 0.000 0.808 164 P CB 0.503 32.191 31.700 -0.020 0.000 0.779 165 Q N -0.999 118.786 119.800 -0.025 0.000 2.224 165 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 165 Q C 2.097 178.075 176.000 -0.036 0.000 0.970 165 Q CA 1.164 56.951 55.803 -0.027 0.000 0.865 165 Q CB -0.364 28.358 28.738 -0.027 0.000 0.922 165 Q HN 0.260 nan 8.270 nan 0.000 0.445 166 R N -0.088 120.387 120.500 -0.041 0.000 2.200 166 R HA 0.091 4.430 4.340 -0.000 0.000 0.208 166 R C 1.960 178.227 176.300 -0.055 0.000 1.033 166 R CA 0.511 56.576 56.100 -0.059 0.000 1.000 166 R CB 0.046 30.307 30.300 -0.065 0.000 0.906 166 R HN 0.204 nan 8.270 nan 0.000 0.462 167 R N 0.901 121.377 120.500 -0.041 0.000 2.115 167 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 167 R C 1.761 178.045 176.300 -0.026 0.000 1.111 167 R CA 1.080 57.155 56.100 -0.042 0.000 0.976 167 R CB -0.061 30.203 30.300 -0.061 0.000 0.870 167 R HN 0.310 nan 8.270 nan 0.000 0.445 168 E N -0.075 120.115 120.200 -0.017 0.000 2.265 168 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 168 E C 1.806 178.430 176.600 0.040 0.000 0.996 168 E CA 1.629 58.035 56.400 0.009 0.000 0.832 168 E CB -0.006 29.695 29.700 0.000 0.000 0.756 168 E HN 0.452 nan 8.360 nan 0.000 0.491 169 T N -1.195 113.369 114.554 0.017 0.000 2.995 169 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 169 T C 1.650 176.455 174.700 0.174 0.000 1.091 169 T CA 0.529 62.641 62.100 0.020 0.000 1.128 169 T CB -0.069 68.749 68.868 -0.085 0.000 0.891 169 T HN 0.097 nan 8.240 nan 0.000 0.492 170 L N 0.468 121.817 121.223 0.210 0.000 2.592 170 L HA 0.359 4.699 4.340 -0.000 0.000 0.227 170 L C 0.103 177.150 176.870 0.295 0.000 1.127 170 L CA -0.214 54.849 54.840 0.372 0.000 0.884 170 L CB -0.042 42.199 42.059 0.304 0.000 1.065 170 L HN 0.255 nan 8.230 nan 0.000 0.457 171 I N 1.247 121.958 120.570 0.235 0.000 2.304 171 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 171 I C 0.665 176.910 176.117 0.214 0.000 1.018 171 I CA -0.297 61.094 61.300 0.151 0.000 1.260 171 I CB 1.064 39.126 38.000 0.105 0.000 1.390 171 I HN -0.091 nan 8.210 nan 0.000 0.475 172 A N 5.808 128.691 122.820 0.104 0.000 2.366 172 A HA 0.580 4.900 4.320 -0.000 0.000 0.272 172 A C 0.571 178.329 177.584 0.290 0.000 1.135 172 A CA -0.598 51.567 52.037 0.213 0.000 0.804 172 A CB 0.120 19.123 19.000 0.004 0.000 1.064 172 A HN 0.789 nan 8.150 nan 0.000 0.499 173 K N 2.653 123.215 120.400 0.269 0.000 2.276 173 K HA 0.403 4.723 4.320 -0.000 0.000 0.283 173 K C 0.217 176.940 176.600 0.205 0.000 1.044 173 K CA -0.409 56.007 56.287 0.214 0.000 0.944 173 K CB 0.325 32.901 32.500 0.127 0.000 1.012 173 K HN 0.897 nan 8.250 nan 0.000 0.472 174 R N 1.159 121.741 120.500 0.137 0.000 2.438 174 R HA 0.456 4.796 4.340 -0.000 0.000 0.287 174 R C -0.076 176.149 176.300 -0.125 0.000 1.077 174 R CA 0.297 56.309 56.100 -0.147 0.000 1.034 174 R CB -0.106 30.078 30.300 -0.193 0.000 0.993 174 R HN 0.995 nan 8.270 nan 0.000 0.459 175 C N 0.484 119.671 119.300 -0.189 0.000 3.340 175 C HA 0.596 5.056 4.460 -0.000 0.000 0.333 175 C C -1.076 173.834 174.990 -0.133 0.000 1.464 175 C CA -1.051 57.898 59.018 -0.115 0.000 1.337 175 C CB 1.743 29.443 27.740 -0.066 0.000 1.740 175 C HN 0.807 nan 8.230 nan 0.000 0.450 176 E N 0.425 120.574 120.200 -0.084 0.000 2.220 176 E HA 0.565 4.915 4.350 -0.000 0.000 0.256 176 E C -1.474 175.099 176.600 -0.045 0.000 0.881 176 E CA -0.309 56.049 56.400 -0.069 0.000 0.766 176 E CB 2.126 31.792 29.700 -0.056 0.000 1.187 176 E HN 0.530 nan 8.360 nan 0.000 0.419 177 V N 4.145 124.035 119.914 -0.039 0.000 2.334 177 V HA 0.119 4.239 4.120 -0.000 0.000 0.281 177 V C 0.022 176.113 176.094 -0.006 0.000 1.016 177 V CA -0.604 61.683 62.300 -0.022 0.000 0.832 177 V CB 1.181 32.989 31.823 -0.025 0.000 0.999 177 V HN 0.817 nan 8.190 nan 0.000 0.439 178 D N 4.451 124.849 120.400 -0.002 0.000 2.837 178 D HA -0.218 4.422 4.640 -0.000 0.000 0.230 178 D C 1.332 177.633 176.300 0.003 0.000 1.152 178 D CA 1.515 55.518 54.000 0.005 0.000 0.736 178 D CB -1.054 39.756 40.800 0.017 0.000 1.084 178 D HN 1.316 nan 8.370 nan 0.000 0.429 179 G N -0.178 108.618 108.800 -0.006 0.000 2.284 179 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.247 179 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.247 179 G C 0.405 175.300 174.900 -0.009 0.000 1.012 179 G CA 0.928 46.023 45.100 -0.009 0.000 0.618 179 G HN 0.639 nan 8.290 nan 0.000 0.521 180 K N 2.053 122.453 120.400 -0.001 0.000 2.270 180 K HA 0.557 4.877 4.320 -0.000 0.000 0.276 180 K C 0.414 177.004 176.600 -0.018 0.000 1.023 180 K CA 0.305 56.597 56.287 0.009 0.000 0.955 180 K CB 0.495 33.018 32.500 0.038 0.000 0.975 180 K HN 0.076 nan 8.250 nan 0.000 0.471 181 T N 3.029 117.570 114.554 -0.021 0.000 2.817 181 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 181 T C -0.365 174.281 174.700 -0.091 0.000 0.958 181 T CA 0.004 62.054 62.100 -0.084 0.000 1.157 181 T CB 0.595 69.427 68.868 -0.060 0.000 0.898 181 T HN 0.652 nan 8.240 nan 0.000 0.536 182 A N 3.481 126.183 122.820 -0.197 0.000 2.469 182 A HA 0.804 5.124 4.320 -0.000 0.000 0.299 182 A C -1.673 175.740 177.584 -0.285 0.000 1.098 182 A CA -0.874 51.084 52.037 -0.133 0.000 0.737 182 A CB 1.325 20.281 19.000 -0.073 0.000 1.312 182 A HN 0.773 nan 8.150 nan 0.000 0.414 183 Y N 0.059 120.395 120.300 0.060 0.000 2.406 183 Y HA 0.590 5.139 4.550 -0.000 0.000 0.340 183 Y C 0.270 176.196 175.900 0.043 0.000 0.975 183 Y CA -0.431 57.727 58.100 0.097 0.000 1.056 183 Y CB 2.060 40.645 38.460 0.209 0.000 1.210 183 Y HN 0.781 nan 8.280 nan 0.000 0.448 184 R N 3.377 123.990 120.500 0.188 0.000 2.294 184 R HA 0.524 4.864 4.340 -0.000 0.000 0.319 184 R C -2.010 174.425 176.300 0.226 0.000 0.984 184 R CA -0.513 55.643 56.100 0.093 0.000 0.861 184 R CB 0.641 30.958 30.300 0.028 0.000 1.104 184 R HN 0.636 nan 8.270 nan 0.000 0.451 185 F N 4.684 124.624 119.950 -0.017 0.000 2.716 185 F HA 0.344 4.871 4.527 -0.000 0.000 0.354 185 F C -1.256 174.629 175.800 0.142 0.000 1.168 185 F CA -1.062 56.996 58.000 0.095 0.000 1.045 185 F CB 1.081 40.197 39.000 0.194 0.000 1.311 185 F HN 0.506 nan 8.300 nan 0.000 0.477 186 D N 6.227 126.505 120.400 -0.203 0.000 2.210 186 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 186 D C -0.044 176.053 176.300 -0.337 0.000 1.062 186 D CA 0.018 53.931 54.000 -0.144 0.000 0.891 186 D CB 2.283 43.125 40.800 0.070 0.000 1.186 186 D HN 0.263 nan 8.370 nan 0.000 0.432 187 I N 1.928 122.423 120.570 -0.124 0.000 2.354 187 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 187 I C 0.411 176.582 176.117 0.090 0.000 0.989 187 I CA -0.482 60.763 61.300 -0.092 0.000 1.188 187 I CB 1.179 39.206 38.000 0.044 0.000 1.342 187 I HN 0.084 nan 8.210 nan 0.000 0.457 188 R N 5.901 126.431 120.500 0.050 0.000 2.310 188 R HA 0.451 4.791 4.340 -0.000 0.000 0.316 188 R C 0.979 177.365 176.300 0.144 0.000 1.004 188 R CA -0.424 55.738 56.100 0.104 0.000 0.900 188 R CB 1.551 31.856 30.300 0.008 0.000 1.152 188 R HN 0.579 nan 8.270 nan 0.000 0.513 189 I N 0.713 121.415 120.570 0.219 0.000 2.179 189 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 189 I C 1.077 177.332 176.117 0.230 0.000 1.088 189 I CA 1.490 62.964 61.300 0.289 0.000 1.357 189 I CB 0.030 38.102 38.000 0.119 0.000 1.051 189 I HN 0.491 nan 8.210 nan 0.000 0.409 190 Q N -0.128 119.742 119.800 0.116 0.000 2.379 190 Q HA 0.488 4.828 4.340 -0.000 0.000 0.278 190 Q C -0.381 175.633 176.000 0.024 0.000 1.068 190 Q CA 0.050 55.893 55.803 0.066 0.000 0.816 190 Q CB 2.365 31.130 28.738 0.044 0.000 1.387 190 Q HN 0.335 nan 8.270 nan 0.000 0.413 191 G N 2.126 110.928 108.800 0.004 0.000 2.482 191 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.214 191 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.214 191 G C -0.909 173.968 174.900 -0.038 0.000 1.271 191 G CA -0.199 44.888 45.100 -0.022 0.000 0.944 191 G HN 0.731 nan 8.290 nan 0.000 0.568 192 E N 1.411 121.579 120.200 -0.055 0.000 2.415 192 E HA 0.389 4.739 4.350 -0.000 0.000 0.260 192 E C 1.253 177.807 176.600 -0.077 0.000 1.016 192 E CA 1.146 57.508 56.400 -0.065 0.000 0.924 192 E CB -0.443 29.213 29.700 -0.073 0.000 0.961 192 E HN 2.369 nan 8.360 nan 0.000 0.459 193 G N 4.117 112.873 108.800 -0.073 0.000 2.225 193 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 193 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 193 G C 0.033 174.875 174.900 -0.097 0.000 1.060 193 G CA 0.442 45.492 45.100 -0.083 0.000 0.833 193 G HN 0.682 nan 8.290 nan 0.000 0.498 194 E N 0.786 120.931 120.200 -0.091 0.000 2.480 194 E HA 0.277 4.627 4.350 -0.000 0.000 0.258 194 E C 0.793 177.257 176.600 -0.227 0.000 0.984 194 E CA 0.288 56.623 56.400 -0.109 0.000 0.930 194 E CB 0.267 29.929 29.700 -0.063 0.000 0.936 194 E HN 0.257 nan 8.360 nan 0.000 0.466 195 T N 3.295 117.632 114.554 -0.361 0.000 2.916 195 T HA 0.057 4.407 4.350 -0.000 0.000 0.303 195 T C -0.077 174.039 174.700 -0.973 0.000 1.025 195 T CA -0.596 61.135 62.100 -0.616 0.000 1.142 195 T CB 0.838 69.297 68.868 -0.682 0.000 0.947 195 T HN 0.242 nan 8.240 nan 0.000 0.544 196 V N 4.691 124.194 119.914 -0.684 0.000 2.521 196 V HA 0.211 4.331 4.120 -0.000 0.000 0.286 196 V C -0.272 175.273 176.094 -0.914 0.000 1.034 196 V CA 0.114 62.020 62.300 -0.657 0.000 1.045 196 V CB -0.510 31.027 31.823 -0.477 0.000 0.974 196 V HN 0.614 nan 8.190 nan 0.000 0.480 197 F N 4.882 124.608 119.950 -0.375 0.000 2.469 197 F HA 0.685 5.212 4.527 0.000 0.000 0.332 197 F C -0.078 175.529 175.800 -0.321 0.000 1.103 197 F CA -1.029 56.783 58.000 -0.313 0.000 0.979 197 F CB 1.317 40.232 39.000 -0.142 0.000 1.137 197 F HN 0.259 nan 8.300 nan 0.000 0.463 198 F N 0.702 120.848 119.950 0.326 0.000 2.450 198 F HA 0.500 5.027 4.527 -0.000 0.000 0.328 198 F C -0.110 175.740 175.800 0.084 0.000 1.068 198 F CA -0.905 57.234 58.000 0.233 0.000 1.007 198 F CB 1.022 40.236 39.000 0.356 0.000 1.251 198 F HN 0.262 nan 8.300 nan 0.000 0.492 199 D N 0.570 121.138 120.400 0.280 0.000 2.863 199 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 199 D C -1.290 175.043 176.300 0.055 0.000 1.211 199 D CA -0.213 53.775 54.000 -0.021 0.000 0.888 199 D CB 1.178 41.993 40.800 0.024 0.000 1.483 199 D HN 0.287 nan 8.370 nan 0.000 0.533 200 F N 0.000 119.943 119.950 -0.012 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 200 F CB 0.000 38.930 39.000 -0.116 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574