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 1yko_1_G 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 1.598 122.170 120.570 0.002 0.000 2.337 2 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 2 I C 0.237 176.355 176.117 0.003 0.000 1.046 2 I CA -0.130 61.172 61.300 0.002 0.000 1.324 2 I CB 0.363 38.365 38.000 0.003 0.000 1.409 2 I HN 0.268 nan 8.210 nan 0.000 0.494 3 E N 6.023 126.225 120.200 0.002 0.000 2.179 3 E HA 0.496 4.846 4.350 -0.000 0.000 0.275 3 E C -0.619 175.982 176.600 0.002 0.000 0.945 3 E CA -0.894 55.508 56.400 0.002 0.000 0.792 3 E CB 2.814 32.515 29.700 0.002 0.000 1.125 3 E HN 0.236 nan 8.360 nan 0.000 0.397 4 L N 1.310 122.534 121.223 0.003 0.000 2.421 4 L HA 0.406 4.746 4.340 -0.000 0.000 0.267 4 L C 0.142 177.013 176.870 0.003 0.000 1.036 4 L CA -0.873 53.969 54.840 0.003 0.000 0.829 4 L CB 0.439 42.500 42.059 0.004 0.000 1.437 4 L HN 0.450 nan 8.230 nan 0.000 0.488 5 L N 1.850 123.075 121.223 0.003 0.000 2.453 5 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 5 L C -1.837 175.035 176.870 0.004 0.000 1.182 5 L CA -1.472 53.370 54.840 0.003 0.000 0.858 5 L CB 0.081 42.141 42.059 0.002 0.000 1.120 5 L HN 0.459 nan 8.230 nan 0.000 0.474 6 P HA 0.102 nan 4.420 nan 0.000 0.275 6 P C -0.516 176.788 177.300 0.006 0.000 1.228 6 P CA -0.480 62.622 63.100 0.004 0.000 0.786 6 P CB 0.590 32.292 31.700 0.003 0.000 0.927 7 E N 0.791 120.996 120.200 0.008 0.000 2.390 7 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 7 E C -0.456 176.151 176.600 0.012 0.000 1.076 7 E CA -0.188 56.219 56.400 0.012 0.000 0.905 7 E CB 0.444 30.154 29.700 0.017 0.000 0.984 7 E HN 0.350 nan 8.360 nan 0.000 0.427 8 T N 5.504 120.067 114.554 0.014 0.000 2.853 8 T HA 0.149 4.499 4.350 -0.000 0.000 0.298 8 T C -2.188 172.523 174.700 0.019 0.000 0.978 8 T CA -0.948 61.160 62.100 0.013 0.000 1.152 8 T CB 0.598 69.473 68.868 0.011 0.000 0.914 8 T HN 0.364 nan 8.240 nan 0.000 0.539 9 P HA 0.168 nan 4.420 nan 0.000 0.268 9 P C -0.268 177.048 177.300 0.026 0.000 1.205 9 P CA -0.244 62.866 63.100 0.017 0.000 0.771 9 P CB 0.527 32.233 31.700 0.010 0.000 0.858 10 S N 2.369 118.091 115.700 0.035 0.000 2.592 10 S HA 0.241 4.711 4.470 -0.000 0.000 0.271 10 S C -0.543 174.081 174.600 0.039 0.000 1.326 10 S CA -0.382 57.851 58.200 0.055 0.000 1.024 10 S CB -0.019 63.229 63.200 0.081 0.000 0.921 10 S HN 0.279 nan 8.310 nan 0.000 0.527 11 Q N 1.388 121.215 119.800 0.046 0.000 2.421 11 Q HA 0.277 4.617 4.340 -0.000 0.000 0.280 11 Q C -0.383 175.645 176.000 0.046 0.000 1.085 11 Q CA -0.612 55.210 55.803 0.031 0.000 0.807 11 Q CB 1.618 30.367 28.738 0.019 0.000 1.405 11 Q HN 0.802 nan 8.270 nan 0.000 0.419 12 T N -0.072 114.501 114.554 0.032 0.000 2.937 12 T HA 0.132 4.482 4.350 -0.000 0.000 0.316 12 T C 1.194 175.915 174.700 0.035 0.000 1.079 12 T CA 0.784 62.908 62.100 0.039 0.000 1.131 12 T CB 0.472 69.349 68.868 0.014 0.000 1.000 12 T HN 0.627 nan 8.240 nan 0.000 0.549 13 A N 3.476 126.329 122.820 0.055 0.000 2.067 13 A HA 0.448 4.768 4.320 -0.000 0.000 0.219 13 A C 1.471 179.024 177.584 -0.051 0.000 1.158 13 A CA 1.033 53.067 52.037 -0.006 0.000 0.661 13 A CB -1.428 17.579 19.000 0.012 0.000 0.801 13 A HN 2.057 nan 8.150 nan 0.000 0.452 14 G N -1.493 107.284 108.800 -0.039 0.000 2.787 14 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.685 14 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.685 14 G C -1.209 173.605 174.900 -0.143 0.000 1.437 14 G CA -0.201 44.855 45.100 -0.074 0.000 0.872 14 G HN 0.183 nan 8.290 nan 0.000 0.566 15 P HA -0.060 nan 4.420 nan 0.000 0.221 15 P C 0.717 177.779 177.300 -0.397 0.000 1.150 15 P CA 1.522 64.381 63.100 -0.402 0.000 0.800 15 P CB 0.001 31.288 31.700 -0.688 0.000 0.787 16 Y N -0.813 119.502 120.300 0.026 0.000 2.645 16 Y HA 0.146 4.696 4.550 -0.000 0.000 0.307 16 Y C 2.194 178.063 175.900 -0.053 0.000 1.151 16 Y CA -0.763 57.350 58.100 0.022 0.000 1.291 16 Y CB -1.155 37.309 38.460 0.007 0.000 1.135 16 Y HN -0.220 nan 8.280 nan 0.000 0.523 17 V N 0.019 119.877 119.914 -0.094 0.000 2.453 17 V HA -0.361 3.759 4.120 -0.000 0.000 0.252 17 V C 1.841 177.746 176.094 -0.315 0.000 1.068 17 V CA 2.364 64.500 62.300 -0.275 0.000 1.070 17 V CB -0.247 31.333 31.823 -0.404 0.000 0.664 17 V HN 0.577 nan 8.190 nan 0.000 0.461 18 H N 0.380 119.416 119.070 -0.057 0.000 2.422 18 H HA -0.113 4.443 4.556 0.000 0.000 0.298 18 H C 2.196 177.486 175.328 -0.062 0.000 1.098 18 H CA 2.139 58.164 56.048 -0.038 0.000 1.315 18 H CB -0.334 29.465 29.762 0.062 0.000 1.382 18 H HN 0.684 nan 8.280 nan 0.000 0.523 19 I N -2.301 118.313 120.570 0.075 0.000 2.394 19 I HA -0.025 4.145 4.170 -0.000 0.000 0.251 19 I C 2.277 178.366 176.117 -0.047 0.000 1.136 19 I CA 1.791 63.099 61.300 0.013 0.000 1.425 19 I CB -0.211 37.797 38.000 0.013 0.000 1.079 19 I HN 0.167 nan 8.210 nan 0.000 0.425 20 G N 1.033 109.779 108.800 -0.091 0.000 2.762 20 G HA2 0.283 4.243 3.960 -0.000 0.000 0.209 20 G HA3 0.283 4.243 3.960 -0.000 0.000 0.209 20 G C 1.431 176.236 174.900 -0.159 0.000 1.134 20 G CA 0.016 45.045 45.100 -0.119 0.000 0.781 20 G HN 0.390 nan 8.290 nan 0.000 0.528 21 L N -0.463 120.617 121.223 -0.238 0.000 2.920 21 L HA 0.488 4.828 4.340 -0.000 0.000 0.257 21 L C 0.999 177.825 176.870 -0.073 0.000 1.150 21 L CA 0.243 54.919 54.840 -0.273 0.000 0.959 21 L CB 1.009 42.605 42.059 -0.772 0.000 1.321 21 L HN 0.158 nan 8.230 nan 0.000 0.555 22 A N -0.247 122.534 122.820 -0.064 0.000 3.453 22 A HA 0.400 4.720 4.320 -0.000 0.000 0.262 22 A C 0.530 178.013 177.584 -0.168 0.000 1.026 22 A CA -0.320 51.665 52.037 -0.087 0.000 0.938 22 A CB 0.020 19.195 19.000 0.292 0.000 1.246 22 A HN 0.070 nan 8.150 nan 0.000 0.546 23 L N 0.249 121.359 121.223 -0.188 0.000 2.089 23 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 23 L C 2.386 179.154 176.870 -0.169 0.000 1.079 23 L CA 2.515 57.268 54.840 -0.144 0.000 0.758 23 L CB -0.322 41.665 42.059 -0.120 0.000 0.891 23 L HN 0.802 nan 8.230 nan 0.000 0.433 24 E N -0.584 119.443 120.200 -0.289 0.000 2.072 24 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 24 E C 2.202 178.698 176.600 -0.173 0.000 0.985 24 E CA 0.945 57.196 56.400 -0.249 0.000 0.801 24 E CB -0.038 29.436 29.700 -0.376 0.000 0.750 24 E HN 0.471 nan 8.360 nan 0.000 0.452 25 A N 0.638 123.334 122.820 -0.206 0.000 2.066 25 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 25 A C 2.135 179.659 177.584 -0.099 0.000 1.157 25 A CA 1.259 53.246 52.037 -0.082 0.000 0.670 25 A CB -0.260 18.755 19.000 0.025 0.000 0.804 25 A HN 0.342 nan 8.150 nan 0.000 0.453 26 A N -1.731 121.052 122.820 -0.062 0.000 2.218 26 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 26 A C 1.745 179.316 177.584 -0.021 0.000 1.168 26 A CA 1.121 53.151 52.037 -0.011 0.000 0.804 26 A CB -0.769 18.256 19.000 0.043 0.000 0.834 26 A HN 1.791 nan 8.150 nan 0.000 0.482 27 G N -0.495 108.282 108.800 -0.039 0.000 2.147 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 27 G C -0.237 174.642 174.900 -0.034 0.000 1.005 27 G CA 0.234 45.315 45.100 -0.032 0.000 0.713 27 G HN 0.489 nan 8.290 nan 0.000 0.515 28 N N 0.736 119.410 118.700 -0.044 0.000 2.443 28 N HA 0.617 5.357 4.740 -0.000 0.000 0.293 28 N C -2.287 173.194 175.510 -0.050 0.000 1.159 28 N CA -1.558 51.466 53.050 -0.043 0.000 0.904 28 N CB 1.570 40.032 38.487 -0.042 0.000 1.214 28 N HN 0.114 nan 8.380 nan 0.000 0.513 29 P HA 0.074 nan 4.420 nan 0.000 0.271 29 P C -0.144 177.128 177.300 -0.047 0.000 1.216 29 P CA -0.116 62.960 63.100 -0.040 0.000 0.776 29 P CB 0.273 31.955 31.700 -0.029 0.000 0.881 30 T N 1.229 115.753 114.554 -0.051 0.000 2.847 30 T HA 0.443 4.793 4.350 -0.000 0.000 0.279 30 T C 0.561 175.242 174.700 -0.030 0.000 0.984 30 T CA -0.700 61.367 62.100 -0.054 0.000 0.988 30 T CB 1.087 69.914 68.868 -0.068 0.000 1.040 30 T HN 0.299 nan 8.240 nan 0.000 0.528 31 R N 0.028 120.514 120.500 -0.022 0.000 2.606 31 R HA 0.343 4.683 4.340 -0.000 0.000 0.249 31 R C 1.190 177.494 176.300 0.007 0.000 1.127 31 R CA -0.843 55.253 56.100 -0.006 0.000 1.133 31 R CB 0.333 30.632 30.300 -0.002 0.000 1.243 31 R HN 0.666 nan 8.270 nan 0.000 0.558 32 D N 0.948 121.357 120.400 0.015 0.000 2.116 32 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 32 D C -0.049 176.276 176.300 0.042 0.000 0.998 32 D CA 1.742 55.758 54.000 0.025 0.000 0.836 32 D CB 0.277 41.092 40.800 0.025 0.000 0.951 32 D HN 0.364 nan 8.370 nan 0.000 0.449 33 Q N 0.415 120.247 119.800 0.054 0.000 2.331 33 Q HA 0.343 4.683 4.340 -0.000 0.000 0.267 33 Q C -0.673 175.386 176.000 0.098 0.000 1.006 33 Q CA -0.507 55.349 55.803 0.088 0.000 0.818 33 Q CB 2.396 31.196 28.738 0.104 0.000 1.276 33 Q HN -0.028 nan 8.270 nan 0.000 0.450 34 E N 2.287 122.567 120.200 0.132 0.000 2.293 34 E HA 0.417 4.767 4.350 -0.000 0.000 0.270 34 E C -0.859 175.897 176.600 0.260 0.000 0.879 34 E CA -0.758 55.727 56.400 0.142 0.000 0.756 34 E CB 2.330 32.069 29.700 0.066 0.000 1.208 34 E HN 0.533 nan 8.360 nan 0.000 0.428 35 I N 2.273 123.004 120.570 0.268 0.000 2.291 35 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 35 I C 0.264 176.679 176.117 0.497 0.000 1.064 35 I CA -0.175 61.328 61.300 0.338 0.000 1.269 35 I CB 0.629 38.724 38.000 0.157 0.000 1.418 35 I HN 0.254 nan 8.210 nan 0.000 0.485 36 W N 5.425 126.830 121.300 0.175 0.000 3.878 36 W HA 0.170 4.830 4.660 -0.000 0.000 0.372 36 W C 0.633 177.215 176.519 0.104 0.000 1.166 36 W CA -0.645 56.779 57.345 0.131 0.000 0.923 36 W CB 1.254 30.796 29.460 0.136 0.000 1.827 36 W HN 0.533 nan 8.180 nan 0.000 0.625 37 N N 1.384 119.772 118.700 -0.521 0.000 2.515 37 N HA -0.019 4.721 4.740 -0.000 0.000 0.191 37 N C -0.086 175.415 175.510 -0.015 0.000 1.182 37 N CA 0.447 53.260 53.050 -0.396 0.000 0.879 37 N CB -0.209 37.898 38.487 -0.633 0.000 0.984 37 N HN 0.158 nan 8.380 nan 0.000 0.453 38 R N 0.508 121.062 120.500 0.091 0.000 2.346 38 R HA 0.272 4.612 4.340 -0.000 0.000 0.309 38 R C 0.200 176.538 176.300 0.063 0.000 1.119 38 R CA -0.426 55.752 56.100 0.130 0.000 1.112 38 R CB 0.490 30.862 30.300 0.121 0.000 1.132 38 R HN 0.060 nan 8.270 nan 0.000 0.538 39 L N 1.603 122.834 121.223 0.015 0.000 2.179 39 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 39 L C 0.868 177.638 176.870 -0.167 0.000 1.096 39 L CA 1.115 55.860 54.840 -0.158 0.000 0.779 39 L CB 0.032 41.943 42.059 -0.246 0.000 0.922 39 L HN 0.438 nan 8.230 nan 0.000 0.443 40 A N -0.602 122.263 122.820 0.075 0.000 2.331 40 A HA 0.548 4.868 4.320 -0.000 0.000 0.320 40 A C -0.252 177.449 177.584 0.196 0.000 1.138 40 A CA -0.632 51.526 52.037 0.201 0.000 0.790 40 A CB 0.691 19.825 19.000 0.223 0.000 1.206 40 A HN 0.024 nan 8.150 nan 0.000 0.470 41 K N 2.494 123.007 120.400 0.188 0.000 2.118 41 K HA 0.308 4.628 4.320 -0.000 0.000 0.264 41 K C -1.832 174.904 176.600 0.225 0.000 1.000 41 K CA -1.764 54.615 56.287 0.152 0.000 0.929 41 K CB 1.079 33.635 32.500 0.095 0.000 1.021 41 K HN 0.303 nan 8.250 nan 0.000 0.463 42 P HA -0.239 nan 4.420 nan 0.000 0.218 42 P C 0.177 177.458 177.300 -0.032 0.000 1.150 42 P CA 1.447 64.536 63.100 -0.017 0.000 0.841 42 P CB 0.111 31.785 31.700 -0.044 0.000 0.784 43 D N -1.829 118.604 120.400 0.054 0.000 2.370 43 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 43 D C 0.171 176.538 176.300 0.111 0.000 1.143 43 D CA -0.249 53.784 54.000 0.054 0.000 0.834 43 D CB -0.107 40.712 40.800 0.031 0.000 0.944 43 D HN 0.020 nan 8.370 nan 0.000 0.504 44 A N 2.224 125.176 122.820 0.220 0.000 2.331 44 A HA 0.484 4.804 4.320 -0.000 0.000 0.283 44 A C -2.156 175.526 177.584 0.164 0.000 1.142 44 A CA -1.242 50.904 52.037 0.181 0.000 0.812 44 A CB 0.467 19.579 19.000 0.187 0.000 1.074 44 A HN 0.086 nan 8.150 nan 0.000 0.497 45 P HA 0.449 nan 4.420 nan 0.000 0.271 45 P C 0.452 177.687 177.300 -0.109 0.000 1.218 45 P CA 1.143 64.227 63.100 -0.027 0.000 0.780 45 P CB 0.894 32.555 31.700 -0.065 0.000 0.901 46 G N 1.043 109.800 108.800 -0.073 0.000 2.498 46 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.651 46 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.651 46 G C -1.190 173.688 174.900 -0.037 0.000 1.284 46 G CA -0.709 44.318 45.100 -0.123 0.000 0.950 46 G HN 0.690 nan 8.290 nan 0.000 0.511 47 E N 0.472 120.623 120.200 -0.082 0.000 2.105 47 E HA 0.265 4.615 4.350 -0.000 0.000 0.285 47 E C -0.002 176.596 176.600 -0.004 0.000 1.055 47 E CA -0.506 55.889 56.400 -0.009 0.000 0.843 47 E CB 0.009 29.680 29.700 -0.049 0.000 1.067 47 E HN 0.479 nan 8.360 nan 0.000 0.398 48 H N 5.623 124.689 119.070 -0.007 0.000 2.955 48 H HA 0.145 4.701 4.556 0.000 0.000 0.290 48 H C 0.374 175.739 175.328 0.061 0.000 1.047 48 H CA 0.164 56.233 56.048 0.036 0.000 1.484 48 H CB 0.249 30.039 29.762 0.048 0.000 1.501 48 H HN 0.476 nan 8.280 nan 0.000 0.521 49 I N 0.961 121.621 120.570 0.150 0.000 2.957 49 I HA 0.434 4.604 4.170 -0.000 0.000 0.310 49 I C -1.185 175.037 176.117 0.176 0.000 1.063 49 I CA -1.405 60.002 61.300 0.179 0.000 1.033 49 I CB 2.146 40.295 38.000 0.249 0.000 1.230 49 I HN 0.216 nan 8.210 nan 0.000 0.447 50 L N 4.561 125.877 121.223 0.155 0.000 2.341 50 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 50 L C -1.449 175.479 176.870 0.097 0.000 1.005 50 L CA -0.362 54.518 54.840 0.066 0.000 0.818 50 L CB 1.536 43.610 42.059 0.025 0.000 1.259 50 L HN 0.635 nan 8.230 nan 0.000 0.418 51 L N 6.489 127.745 121.223 0.055 0.000 2.329 51 L HA 0.695 5.035 4.340 -0.000 0.000 0.279 51 L C -0.956 175.821 176.870 -0.154 0.000 1.014 51 L CA -0.829 54.068 54.840 0.096 0.000 0.814 51 L CB 1.788 44.012 42.059 0.274 0.000 1.257 51 L HN 0.549 nan 8.230 nan 0.000 0.424 52 L N 0.806 121.797 121.223 -0.386 0.000 2.469 52 L HA 1.069 5.409 4.340 -0.000 0.000 0.256 52 L C -0.599 175.680 176.870 -0.985 0.000 1.006 52 L CA -0.503 53.851 54.840 -0.810 0.000 0.832 52 L CB 1.163 42.972 42.059 -0.416 0.000 1.421 52 L HN 0.640 nan 8.230 nan 0.000 0.410 53 G N 0.612 108.599 108.800 -1.355 0.000 2.368 53 G HA2 0.499 4.459 3.960 -0.000 0.000 0.293 53 G HA3 0.499 4.459 3.960 -0.000 0.000 0.293 53 G C -2.076 172.445 174.900 -0.632 0.000 1.467 53 G CA -0.611 44.025 45.100 -0.772 0.000 0.804 53 G HN 0.769 nan 8.290 nan 0.000 0.535 54 Q N -1.213 118.450 119.800 -0.228 0.000 2.416 54 Q HA 0.724 5.063 4.340 -0.000 0.000 0.279 54 Q C -0.981 174.928 176.000 -0.153 0.000 1.101 54 Q CA -1.062 54.612 55.803 -0.215 0.000 0.830 54 Q CB 3.164 31.680 28.738 -0.371 0.000 1.402 54 Q HN 0.388 nan 8.270 nan 0.000 0.445 55 V N 1.607 121.383 119.914 -0.230 0.000 2.448 55 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 55 V C -1.319 174.581 176.094 -0.324 0.000 1.025 55 V CA -0.739 61.483 62.300 -0.130 0.000 0.859 55 V CB 0.691 32.528 31.823 0.023 0.000 0.988 55 V HN 0.607 nan 8.190 nan 0.000 0.431 56 Y N 2.265 122.582 120.300 0.028 0.000 2.468 56 Y HA 0.579 5.129 4.550 -0.000 0.000 0.342 56 Y C 0.393 176.305 175.900 0.020 0.000 1.021 56 Y CA -0.989 57.121 58.100 0.015 0.000 1.079 56 Y CB 1.565 40.018 38.460 -0.012 0.000 1.226 56 Y HN 0.825 nan 8.280 nan 0.000 0.460 57 D N -0.283 120.226 120.400 0.182 0.000 2.539 57 D HA 0.247 4.887 4.640 -0.000 0.000 0.280 57 D C 1.424 177.769 176.300 0.075 0.000 1.208 57 D CA -0.403 53.662 54.000 0.109 0.000 1.088 57 D CB -0.003 40.852 40.800 0.092 0.000 1.149 57 D HN 0.620 nan 8.370 nan 0.000 0.596 58 G N -1.345 107.480 108.800 0.042 0.000 2.509 58 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 58 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 58 G C 0.862 175.740 174.900 -0.037 0.000 1.124 58 G CA 0.171 45.276 45.100 0.008 0.000 0.776 58 G HN 0.441 nan 8.290 nan 0.000 0.547 59 N N 0.357 119.016 118.700 -0.069 0.000 2.280 59 N HA 0.121 4.861 4.740 -0.000 0.000 0.192 59 N C 1.553 176.810 175.510 -0.422 0.000 1.109 59 N CA 0.733 53.650 53.050 -0.222 0.000 0.855 59 N CB 0.621 38.988 38.487 -0.201 0.000 0.974 59 N HN 0.346 nan 8.380 nan 0.000 0.482 60 G N 0.793 109.469 108.800 -0.207 0.000 2.143 60 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 60 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 60 G C -0.392 174.522 174.900 0.024 0.000 0.991 60 G CA 0.044 45.060 45.100 -0.141 0.000 0.689 60 G HN 0.549 nan 8.290 nan 0.000 0.522 61 H N -0.894 118.282 119.070 0.176 0.000 2.467 61 H HA 0.589 5.145 4.556 -0.000 0.000 0.331 61 H C 0.900 176.293 175.328 0.108 0.000 1.120 61 H CA -1.103 55.029 56.048 0.140 0.000 1.270 61 H CB 1.206 31.009 29.762 0.068 0.000 1.466 61 H HN 0.164 nan 8.280 nan 0.000 0.504 62 L N 2.723 124.029 121.223 0.138 0.000 2.453 62 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 62 L C -0.243 176.568 176.870 -0.098 0.000 1.182 62 L CA -0.322 54.454 54.840 -0.106 0.000 0.858 62 L CB 0.505 42.470 42.059 -0.157 0.000 1.120 62 L HN 0.396 nan 8.230 nan 0.000 0.474 63 V N 5.270 125.108 119.914 -0.126 0.000 2.304 63 V HA 0.177 4.297 4.120 -0.000 0.000 0.262 63 V C 1.000 177.015 176.094 -0.132 0.000 1.061 63 V CA -0.259 61.989 62.300 -0.086 0.000 0.872 63 V CB 0.497 32.304 31.823 -0.026 0.000 1.077 63 V HN 0.687 nan 8.190 nan 0.000 0.480 64 R N 2.546 122.881 120.500 -0.275 0.000 2.423 64 R HA 0.111 4.451 4.340 -0.000 0.000 0.248 64 R C -0.012 176.141 176.300 -0.245 0.000 1.019 64 R CA 0.235 56.080 56.100 -0.426 0.000 1.119 64 R CB 0.016 29.704 30.300 -1.021 0.000 1.176 64 R HN 0.863 nan 8.270 nan 0.000 0.526 65 D N -1.499 118.905 120.400 0.007 0.000 2.712 65 D HA -0.035 4.605 4.640 -0.000 0.000 0.300 65 D C -0.114 176.321 176.300 0.225 0.000 1.521 65 D CA -0.431 53.724 54.000 0.259 0.000 0.790 65 D CB -0.203 40.756 40.800 0.265 0.000 1.155 65 D HN -0.028 nan 8.370 nan 0.000 0.456 66 S N -0.234 115.581 115.700 0.191 0.000 2.601 66 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 66 S C -0.397 174.364 174.600 0.268 0.000 1.305 66 S CA -0.769 57.536 58.200 0.174 0.000 1.022 66 S CB 1.094 64.358 63.200 0.106 0.000 0.940 66 S HN 0.230 nan 8.310 nan 0.000 0.525 67 F N 1.866 121.856 119.950 0.067 0.000 2.539 67 F HA 0.725 5.252 4.527 -0.000 0.000 0.318 67 F C -1.932 173.931 175.800 0.105 0.000 1.135 67 F CA -1.258 56.779 58.000 0.063 0.000 0.915 67 F CB 1.171 40.148 39.000 -0.039 0.000 1.176 67 F HN 0.547 nan 8.300 nan 0.000 0.440 68 L N 5.058 125.843 121.223 -0.730 0.000 2.362 68 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 68 L C -0.895 175.494 176.870 -0.801 0.000 1.002 68 L CA -0.514 53.952 54.840 -0.623 0.000 0.818 68 L CB 2.226 43.894 42.059 -0.652 0.000 1.298 68 L HN 0.546 nan 8.230 nan 0.000 0.420 69 E N 1.774 121.721 120.200 -0.422 0.000 2.199 69 E HA 0.633 4.983 4.350 -0.000 0.000 0.265 69 E C -1.177 175.302 176.600 -0.203 0.000 0.882 69 E CA -0.790 55.397 56.400 -0.356 0.000 0.759 69 E CB 2.832 32.534 29.700 0.002 0.000 1.148 69 E HN 0.413 nan 8.360 nan 0.000 0.412 70 V N 0.070 119.793 119.914 -0.318 0.000 2.769 70 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 70 V C -0.835 175.359 176.094 0.167 0.000 1.058 70 V CA -0.834 61.414 62.300 -0.087 0.000 0.952 70 V CB 2.029 33.759 31.823 -0.154 0.000 1.019 70 V HN 0.817 nan 8.190 nan 0.000 0.445 71 W N 5.471 126.827 121.300 0.094 0.000 2.884 71 W HA 0.613 5.274 4.660 0.000 0.000 0.336 71 W C -1.327 175.349 176.519 0.262 0.000 1.038 71 W CA -0.470 57.027 57.345 0.254 0.000 1.247 71 W CB 2.013 31.660 29.460 0.311 0.000 1.351 71 W HN 1.021 nan 8.180 nan 0.000 0.446 72 Q N 3.747 123.465 119.800 -0.137 0.000 2.553 72 Q HA 0.838 5.178 4.340 -0.000 0.000 0.293 72 Q C -1.358 174.304 176.000 -0.563 0.000 1.038 72 Q CA -0.977 54.671 55.803 -0.257 0.000 0.777 72 Q CB 2.168 30.838 28.738 -0.112 0.000 1.487 72 Q HN 0.329 nan 8.270 nan 0.000 0.426 73 A N 0.822 123.145 122.820 -0.829 0.000 2.252 73 A HA 0.560 4.880 4.320 -0.000 0.000 0.305 73 A C -0.545 176.724 177.584 -0.525 0.000 1.097 73 A CA -0.141 51.331 52.037 -0.941 0.000 0.849 73 A CB 0.271 18.598 19.000 -1.122 0.000 1.142 73 A HN 0.882 nan 8.150 nan 0.000 0.499 74 D N -0.378 119.694 120.400 -0.546 0.000 2.425 74 D HA 0.422 5.062 4.640 -0.000 0.000 0.274 74 D C 1.101 177.041 176.300 -0.601 0.000 1.242 74 D CA 0.183 53.674 54.000 -0.848 0.000 1.060 74 D CB 0.061 40.410 40.800 -0.750 0.000 1.112 74 D HN 0.444 nan 8.370 nan 0.000 0.561 75 A N -0.668 121.816 122.820 -0.560 0.000 2.015 75 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 75 A C 1.530 178.948 177.584 -0.277 0.000 1.163 75 A CA 0.995 52.806 52.037 -0.376 0.000 0.646 75 A CB -0.702 18.106 19.000 -0.319 0.000 0.806 75 A HN 0.511 nan 8.150 nan 0.000 0.448 76 N N -0.666 117.877 118.700 -0.262 0.000 2.336 76 N HA 0.146 4.886 4.740 -0.000 0.000 0.189 76 N C 0.992 176.389 175.510 -0.188 0.000 1.113 76 N CA 0.937 53.875 53.050 -0.187 0.000 0.858 76 N CB 0.317 38.716 38.487 -0.146 0.000 0.970 76 N HN 0.610 nan 8.380 nan 0.000 0.471 77 G N 1.045 109.690 108.800 -0.258 0.000 2.182 77 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 77 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 77 G C -0.411 174.330 174.900 -0.265 0.000 1.042 77 G CA -0.172 44.765 45.100 -0.272 0.000 0.775 77 G HN 0.370 nan 8.290 nan 0.000 0.501 78 E N -0.920 119.111 120.200 -0.282 0.000 2.212 78 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 78 E C -0.931 175.517 176.600 -0.254 0.000 0.902 78 E CA -0.965 55.326 56.400 -0.183 0.000 0.779 78 E CB 1.456 31.106 29.700 -0.082 0.000 1.172 78 E HN 0.267 nan 8.360 nan 0.000 0.409 79 Y N 1.943 122.193 120.300 -0.084 0.000 2.452 79 Y HA 0.049 4.599 4.550 0.000 0.000 0.348 79 Y C 0.318 176.218 175.900 0.000 0.000 0.985 79 Y CA -0.513 57.505 58.100 -0.135 0.000 1.214 79 Y CB 0.805 39.210 38.460 -0.092 0.000 1.136 79 Y HN 0.169 nan 8.280 nan 0.000 0.523 80 Q N 4.335 124.220 119.800 0.142 0.000 2.441 80 Q HA 0.028 4.368 4.340 -0.000 0.000 0.234 80 Q C 0.486 176.679 176.000 0.322 0.000 1.078 80 Q CA -0.164 55.759 55.803 0.200 0.000 0.907 80 Q CB 0.679 29.528 28.738 0.185 0.000 1.269 80 Q HN 0.821 nan 8.270 nan 0.000 0.502 81 D N 0.826 121.450 120.400 0.373 0.000 2.194 81 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 81 D C 0.235 176.708 176.300 0.288 0.000 0.964 81 D CA 0.193 54.454 54.000 0.436 0.000 0.846 81 D CB 0.165 41.166 40.800 0.336 0.000 0.962 81 D HN 0.308 nan 8.370 nan 0.000 0.490 82 A N 0.759 123.702 122.820 0.205 0.000 2.545 82 A HA 0.114 4.434 4.320 -0.000 0.000 0.297 82 A C -0.754 176.932 177.584 0.170 0.000 1.340 82 A CA -0.372 51.759 52.037 0.158 0.000 1.016 82 A CB -1.303 17.760 19.000 0.106 0.000 1.122 82 A HN 0.308 nan 8.150 nan 0.000 0.537 83 Y N 3.706 124.062 120.300 0.093 0.000 2.496 83 Y HA 0.296 4.846 4.550 0.000 0.000 0.334 83 Y C 0.235 176.179 175.900 0.074 0.000 1.080 83 Y CA 0.688 58.847 58.100 0.097 0.000 1.355 83 Y CB 0.311 38.831 38.460 0.101 0.000 1.193 83 Y HN 0.718 nan 8.280 nan 0.000 0.523 84 N N 5.640 124.157 118.700 -0.305 0.000 2.406 84 N HA 0.150 4.890 4.740 -0.000 0.000 0.283 84 N C -0.335 174.997 175.510 -0.296 0.000 1.074 84 N CA -0.488 52.464 53.050 -0.164 0.000 0.916 84 N CB 1.390 39.844 38.487 -0.055 0.000 1.639 84 N HN 0.829 nan 8.380 nan 0.000 0.485 85 L N 1.816 122.942 121.223 -0.161 0.000 2.551 85 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 85 L C 1.391 178.223 176.870 -0.063 0.000 1.153 85 L CA 0.803 55.575 54.840 -0.114 0.000 0.851 85 L CB 0.084 42.148 42.059 0.008 0.000 0.959 85 L HN 0.558 nan 8.230 nan 0.000 0.451 86 E N -0.452 119.718 120.200 -0.050 0.000 2.442 86 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 86 E C 0.112 176.700 176.600 -0.021 0.000 1.030 86 E CA -0.194 56.194 56.400 -0.020 0.000 0.869 86 E CB 0.222 29.919 29.700 -0.005 0.000 0.857 86 E HN 0.439 nan 8.360 nan 0.000 0.505 87 N N 0.608 119.278 118.700 -0.050 0.000 2.508 87 N HA 0.045 4.785 4.740 -0.000 0.000 0.264 87 N C 0.578 176.087 175.510 -0.002 0.000 1.216 87 N CA 0.157 53.190 53.050 -0.028 0.000 0.943 87 N CB 1.104 39.557 38.487 -0.058 0.000 1.113 87 N HN -0.000 nan 8.380 nan 0.000 0.447 88 A N 1.237 124.086 122.820 0.048 0.000 1.969 88 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 88 A C 0.337 178.016 177.584 0.158 0.000 1.169 88 A CA 1.125 53.216 52.037 0.091 0.000 0.635 88 A CB -0.218 18.840 19.000 0.096 0.000 0.810 88 A HN 0.579 nan 8.150 nan 0.000 0.445 89 F N -0.457 119.474 119.950 -0.031 0.000 2.578 89 F HA 0.538 5.065 4.527 -0.000 0.000 0.311 89 F C -1.455 174.320 175.800 -0.043 0.000 1.094 89 F CA -1.338 56.636 58.000 -0.043 0.000 0.923 89 F CB 1.540 40.499 39.000 -0.068 0.000 1.230 89 F HN -0.048 nan 8.300 nan 0.000 0.450 90 N N 2.994 121.151 118.700 -0.906 0.000 2.296 90 N HA 0.199 4.939 4.740 -0.000 0.000 0.294 90 N C -0.251 174.748 175.510 -0.851 0.000 1.033 90 N CA -0.365 52.341 53.050 -0.573 0.000 0.839 90 N CB 2.220 40.481 38.487 -0.377 0.000 1.395 90 N HN 0.571 nan 8.380 nan 0.000 0.479 91 S N 0.758 116.297 115.700 -0.268 0.000 2.481 91 S HA 0.061 4.531 4.470 -0.000 0.000 0.231 91 S C 0.220 174.936 174.600 0.192 0.000 0.996 91 S CA 0.509 58.619 58.200 -0.150 0.000 0.942 91 S CB -0.078 62.948 63.200 -0.290 0.000 0.768 91 S HN 0.499 nan 8.310 nan 0.000 0.520 92 F N 0.735 120.867 119.950 0.302 0.000 2.492 92 F HA 0.690 5.217 4.527 -0.000 0.000 0.327 92 F C 0.269 176.222 175.800 0.255 0.000 1.079 92 F CA -0.471 57.779 58.000 0.417 0.000 0.967 92 F CB 1.509 40.786 39.000 0.460 0.000 1.169 92 F HN -0.009 nan 8.300 nan 0.000 0.472 93 G N 4.365 112.795 108.800 -0.616 0.000 2.646 93 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 93 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 93 G C -2.054 172.426 174.900 -0.700 0.000 1.445 93 G CA -1.128 43.708 45.100 -0.439 0.000 0.814 93 G HN 0.635 nan 8.290 nan 0.000 0.495 94 R N -0.294 119.950 120.500 -0.426 0.000 2.750 94 R HA 0.852 5.192 4.340 -0.000 0.000 0.281 94 R C -1.034 174.867 176.300 -0.665 0.000 0.972 94 R CA -0.775 55.066 56.100 -0.430 0.000 0.912 94 R CB 2.311 32.639 30.300 0.047 0.000 1.187 94 R HN 0.610 nan 8.270 nan 0.000 0.464 95 T N -0.583 113.551 114.554 -0.699 0.000 2.787 95 T HA 0.801 5.151 4.350 -0.000 0.000 0.297 95 T C -1.802 172.751 174.700 -0.246 0.000 1.221 95 T CA -0.347 61.294 62.100 -0.766 0.000 1.006 95 T CB 1.977 70.551 68.868 -0.490 0.000 1.328 95 T HN 0.767 nan 8.240 nan 0.000 0.509 96 A N 0.923 123.795 122.820 0.085 0.000 2.610 96 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 96 A C -0.589 177.220 177.584 0.376 0.000 1.086 96 A CA -0.389 51.871 52.037 0.372 0.000 0.677 96 A CB 1.227 20.687 19.000 0.767 0.000 1.278 96 A HN 1.203 nan 8.150 nan 0.000 0.414 97 T N -0.360 114.406 114.554 0.353 0.000 2.770 97 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 97 T C 0.188 175.001 174.700 0.188 0.000 0.988 97 T CA 0.213 62.460 62.100 0.244 0.000 0.957 97 T CB 0.849 69.826 68.868 0.181 0.000 0.930 97 T HN 1.513 nan 8.240 nan 0.000 0.443 98 T N 0.234 114.854 114.554 0.110 0.000 2.889 98 T HA 0.550 4.900 4.350 -0.000 0.000 0.278 98 T C 0.568 175.292 174.700 0.041 0.000 0.995 98 T CA -0.965 61.176 62.100 0.068 0.000 0.966 98 T CB 0.626 69.519 68.868 0.043 0.000 1.237 98 T HN 0.358 nan 8.240 nan 0.000 0.591 99 F N 0.581 120.540 119.950 0.015 0.000 2.456 99 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 99 F C 2.214 178.027 175.800 0.022 0.000 1.104 99 F CA 0.676 58.690 58.000 0.023 0.000 1.435 99 F CB -0.003 39.010 39.000 0.021 0.000 1.078 99 F HN 0.545 nan 8.300 nan 0.000 0.546 100 D N -0.004 120.504 120.400 0.179 0.000 2.149 100 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 100 D C 0.959 177.305 176.300 0.077 0.000 0.967 100 D CA 0.829 54.897 54.000 0.113 0.000 0.848 100 D CB -0.081 40.776 40.800 0.095 0.000 0.998 100 D HN 0.097 nan 8.370 nan 0.000 0.474 101 A N 0.854 123.720 122.820 0.075 0.000 2.508 101 A HA 0.528 4.848 4.320 -0.000 0.000 0.336 101 A C 0.964 178.570 177.584 0.038 0.000 1.360 101 A CA -0.467 51.606 52.037 0.060 0.000 0.841 101 A CB 0.736 19.792 19.000 0.094 0.000 1.136 101 A HN 0.111 nan 8.150 nan 0.000 0.489 102 G N 0.779 109.573 108.800 -0.010 0.000 3.155 102 G HA2 0.273 4.233 3.960 -0.000 0.000 0.213 102 G HA3 0.273 4.233 3.960 -0.000 0.000 0.213 102 G C 0.267 175.134 174.900 -0.056 0.000 1.196 102 G CA 0.270 45.334 45.100 -0.059 0.000 0.846 102 G HN 0.680 nan 8.290 nan 0.000 0.516 103 E N 0.519 120.704 120.200 -0.025 0.000 2.275 103 E HA 0.351 4.701 4.350 -0.000 0.000 0.270 103 E C -0.479 176.116 176.600 -0.008 0.000 0.882 103 E CA -1.290 55.054 56.400 -0.093 0.000 0.758 103 E CB 1.435 31.051 29.700 -0.139 0.000 1.195 103 E HN 0.266 nan 8.360 nan 0.000 0.419 104 W N 3.052 124.344 121.300 -0.014 0.000 2.375 104 W HA 0.599 5.259 4.660 0.000 0.000 0.336 104 W C -0.777 175.715 176.519 -0.045 0.000 1.160 104 W CA -0.670 56.662 57.345 -0.021 0.000 1.266 104 W CB 0.599 30.035 29.460 -0.040 0.000 1.195 104 W HN 0.491 nan 8.180 nan 0.000 0.599 105 T N 0.141 114.804 114.554 0.181 0.000 2.906 105 T HA 0.744 5.094 4.350 -0.000 0.000 0.295 105 T C -1.506 173.225 174.700 0.051 0.000 1.075 105 T CA -0.889 61.211 62.100 0.001 0.000 1.005 105 T CB 2.332 71.150 68.868 -0.083 0.000 1.136 105 T HN 0.476 nan 8.240 nan 0.000 0.498 106 L N 1.495 122.665 121.223 -0.089 0.000 2.526 106 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 106 L C -1.429 175.305 176.870 -0.226 0.000 0.943 106 L CA -0.438 54.356 54.840 -0.076 0.000 0.859 106 L CB 2.002 44.145 42.059 0.141 0.000 1.313 106 L HN 0.848 nan 8.230 nan 0.000 0.406 107 H N 3.177 122.289 119.070 0.070 0.000 2.551 107 H HA 0.639 5.195 4.556 -0.000 0.000 0.321 107 H C -0.553 174.831 175.328 0.093 0.000 1.028 107 H CA -0.280 55.825 56.048 0.096 0.000 1.215 107 H CB 1.902 31.723 29.762 0.098 0.000 1.414 107 H HN 0.618 nan 8.280 nan 0.000 0.480 108 T N 1.512 116.176 114.554 0.185 0.000 2.648 108 T HA 0.422 4.772 4.350 -0.000 0.000 0.304 108 T C -0.977 173.749 174.700 0.042 0.000 1.312 108 T CA -0.509 61.688 62.100 0.163 0.000 1.023 108 T CB 1.177 70.149 68.868 0.175 0.000 1.612 108 T HN 0.373 nan 8.240 nan 0.000 0.487 109 V N 0.210 120.115 119.914 -0.015 0.000 2.881 109 V HA 0.728 4.848 4.120 -0.000 0.000 0.316 109 V C -0.103 175.869 176.094 -0.203 0.000 1.070 109 V CA -1.029 61.132 62.300 -0.231 0.000 0.976 109 V CB 1.468 33.016 31.823 -0.458 0.000 1.038 109 V HN 0.943 nan 8.190 nan 0.000 0.446 110 K N 3.858 124.100 120.400 -0.263 0.000 2.383 110 K HA 0.345 4.665 4.320 -0.000 0.000 0.286 110 K C -2.271 174.106 176.600 -0.372 0.000 1.051 110 K CA -1.538 54.517 56.287 -0.388 0.000 0.974 110 K CB 0.696 32.906 32.500 -0.484 0.000 0.968 110 K HN 0.699 nan 8.250 nan 0.000 0.475 111 P HA 0.035 nan 4.420 nan 0.000 0.271 111 P C -0.139 176.972 177.300 -0.315 0.000 1.218 111 P CA -0.290 62.606 63.100 -0.340 0.000 0.780 111 P CB 0.972 32.483 31.700 -0.314 0.000 0.901 112 G N 1.194 109.800 108.800 -0.323 0.000 2.557 112 G HA2 0.380 4.340 3.960 -0.000 0.000 0.292 112 G HA3 0.380 4.340 3.960 -0.000 0.000 0.292 112 G C -0.507 174.268 174.900 -0.210 0.000 1.237 112 G CA -0.643 44.310 45.100 -0.245 0.000 0.978 112 G HN 0.364 nan 8.290 nan 0.000 0.498 113 V N 0.257 120.091 119.914 -0.134 0.000 2.555 113 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 113 V C 0.552 176.607 176.094 -0.066 0.000 1.044 113 V CA -0.307 61.949 62.300 -0.073 0.000 1.026 113 V CB 0.742 32.546 31.823 -0.032 0.000 0.981 113 V HN 0.655 nan 8.190 nan 0.000 0.480 114 V N 2.333 122.236 119.914 -0.018 0.000 2.769 114 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 114 V C -0.359 175.777 176.094 0.069 0.000 1.061 114 V CA -1.121 61.195 62.300 0.027 0.000 0.931 114 V CB 2.012 33.880 31.823 0.076 0.000 1.010 114 V HN 0.701 nan 8.190 nan 0.000 0.433 115 N N 3.211 121.945 118.700 0.056 0.000 2.508 115 N HA 0.380 5.120 4.740 -0.000 0.000 0.285 115 N C -0.062 175.477 175.510 0.048 0.000 1.144 115 N CA -0.420 52.657 53.050 0.045 0.000 0.978 115 N CB 0.907 39.410 38.487 0.028 0.000 1.180 115 N HN 1.024 nan 8.380 nan 0.000 0.484 116 N N -0.188 118.528 118.700 0.027 0.000 2.374 116 N HA 0.216 4.956 4.740 -0.000 0.000 0.284 116 N C 0.732 176.243 175.510 0.002 0.000 1.280 116 N CA -0.305 52.749 53.050 0.006 0.000 0.963 116 N CB -0.214 38.263 38.487 -0.016 0.000 1.141 116 N HN 0.403 nan 8.380 nan 0.000 0.565 117 A N -0.756 122.057 122.820 -0.011 0.000 1.978 117 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 117 A C 2.022 179.604 177.584 -0.003 0.000 1.170 117 A CA 2.144 54.176 52.037 -0.008 0.000 0.636 117 A CB -1.347 17.644 19.000 -0.015 0.000 0.810 117 A HN 0.872 nan 8.150 nan 0.000 0.448 118 A N -2.313 120.505 122.820 -0.004 0.000 2.208 118 A HA 0.414 4.734 4.320 -0.000 0.000 0.209 118 A C 1.852 179.437 177.584 0.002 0.000 1.161 118 A CA 1.223 53.259 52.037 -0.002 0.000 0.782 118 A CB -0.704 18.294 19.000 -0.004 0.000 0.816 118 A HN 1.838 nan 8.150 nan 0.000 0.477 119 G N -1.737 107.066 108.800 0.005 0.000 2.194 119 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 119 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 119 G C 0.226 175.131 174.900 0.009 0.000 0.987 119 G CA 0.033 45.138 45.100 0.007 0.000 0.635 119 G HN 0.804 nan 8.290 nan 0.000 0.520 120 V N 3.644 123.562 119.914 0.007 0.000 2.521 120 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 120 V C -1.146 174.958 176.094 0.017 0.000 1.034 120 V CA -0.967 61.339 62.300 0.009 0.000 1.045 120 V CB 1.046 32.871 31.823 0.004 0.000 0.974 120 V HN 0.287 nan 8.190 nan 0.000 0.480 121 P HA 0.192 nan 4.420 nan 0.000 0.271 121 P C -0.616 176.715 177.300 0.052 0.000 1.220 121 P CA -0.072 63.048 63.100 0.034 0.000 0.768 121 P CB 0.735 32.450 31.700 0.025 0.000 0.848 122 M N 2.131 121.780 119.600 0.081 0.000 2.367 122 M HA 0.472 4.952 4.480 -0.000 0.000 0.339 122 M C 0.771 177.183 176.300 0.186 0.000 1.177 122 M CA -0.763 54.611 55.300 0.125 0.000 1.068 122 M CB 1.714 34.392 32.600 0.131 0.000 1.602 122 M HN 0.338 nan 8.290 nan 0.000 0.457 123 A N 2.851 125.830 122.820 0.265 0.000 2.406 123 A HA 0.429 4.749 4.320 -0.000 0.000 0.243 123 A C -2.418 175.351 177.584 0.309 0.000 1.082 123 A CA -1.194 51.022 52.037 0.298 0.000 0.786 123 A CB -0.746 18.494 19.000 0.399 0.000 1.029 123 A HN 0.459 nan 8.150 nan 0.000 0.495 124 P HA 0.119 nan 4.420 nan 0.000 0.261 124 P C -0.641 176.718 177.300 0.098 0.000 1.203 124 P CA 0.957 64.115 63.100 0.096 0.000 0.767 124 P CB 0.111 31.849 31.700 0.064 0.000 0.785 125 H N 2.595 121.555 119.070 -0.184 0.000 2.946 125 H HA 0.616 5.172 4.556 -0.000 0.000 0.365 125 H C -1.240 173.920 175.328 -0.280 0.000 1.197 125 H CA -1.227 54.522 56.048 -0.498 0.000 1.131 125 H CB 1.279 30.506 29.762 -0.891 0.000 1.849 125 H HN 0.145 nan 8.280 nan 0.000 0.555 126 I N 2.158 122.570 120.570 -0.264 0.000 2.447 126 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 126 I C -0.551 175.562 176.117 -0.007 0.000 1.023 126 I CA -0.830 60.386 61.300 -0.139 0.000 1.083 126 I CB 1.715 39.625 38.000 -0.150 0.000 1.245 126 I HN 0.411 nan 8.210 nan 0.000 0.434 127 N N 7.787 126.581 118.700 0.158 0.000 2.430 127 N HA 0.457 5.197 4.740 -0.000 0.000 0.265 127 N C -0.698 174.953 175.510 0.236 0.000 1.100 127 N CA 0.028 53.236 53.050 0.264 0.000 0.961 127 N CB 1.694 40.413 38.487 0.387 0.000 1.075 127 N HN 0.440 nan 8.380 nan 0.000 0.478 128 I N 0.785 121.491 120.570 0.226 0.000 2.474 128 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 128 I C 0.021 176.266 176.117 0.213 0.000 1.005 128 I CA -0.571 60.820 61.300 0.152 0.000 1.113 128 I CB 1.788 39.836 38.000 0.081 0.000 1.289 128 I HN 0.207 nan 8.210 nan 0.000 0.436 129 S N 5.828 121.597 115.700 0.115 0.000 2.596 129 S HA 0.517 4.987 4.470 -0.000 0.000 0.318 129 S C -0.819 173.675 174.600 -0.176 0.000 1.097 129 S CA -0.428 57.770 58.200 -0.004 0.000 1.080 129 S CB 1.366 64.642 63.200 0.127 0.000 0.991 129 S HN 0.364 nan 8.310 nan 0.000 0.471 130 L N 4.865 125.900 121.223 -0.314 0.000 2.282 130 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 130 L C -1.690 174.952 176.870 -0.380 0.000 1.033 130 L CA -0.052 54.643 54.840 -0.241 0.000 0.807 130 L CB 0.124 42.100 42.059 -0.139 0.000 1.209 130 L HN 0.493 nan 8.230 nan 0.000 0.423 131 F N 4.225 124.175 119.950 -0.000 0.000 2.563 131 F HA 0.934 5.460 4.527 -0.000 0.000 0.316 131 F C 0.265 176.099 175.800 0.056 0.000 1.076 131 F CA -0.096 57.941 58.000 0.063 0.000 0.921 131 F CB 2.022 41.141 39.000 0.197 0.000 1.209 131 F HN 0.740 nan 8.300 nan 0.000 0.462 132 A N 1.484 124.429 122.820 0.208 0.000 2.452 132 A HA 0.578 4.898 4.320 -0.000 0.000 0.294 132 A C -1.339 176.273 177.584 0.047 0.000 1.010 132 A CA -1.265 50.833 52.037 0.101 0.000 0.613 132 A CB 1.016 20.058 19.000 0.071 0.000 1.363 132 A HN 0.881 nan 8.150 nan 0.000 0.463 133 R N 0.310 120.818 120.500 0.014 0.000 2.442 133 R HA 0.501 4.841 4.340 -0.000 0.000 0.291 133 R C 0.895 177.195 176.300 -0.001 0.000 1.069 133 R CA 0.760 56.855 56.100 -0.008 0.000 1.022 133 R CB 0.423 30.702 30.300 -0.036 0.000 0.976 133 R HN 2.565 nan 8.270 nan 0.000 0.443 134 G N 2.875 111.671 108.800 -0.006 0.000 2.213 134 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 134 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 134 G C 0.069 174.954 174.900 -0.024 0.000 0.991 134 G CA 0.007 45.101 45.100 -0.010 0.000 0.629 134 G HN 0.587 nan 8.290 nan 0.000 0.517 135 I N 2.108 122.663 120.570 -0.025 0.000 2.337 135 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 135 I C 1.045 177.143 176.117 -0.031 0.000 1.041 135 I CA -0.944 60.322 61.300 -0.057 0.000 1.199 135 I CB 1.128 39.080 38.000 -0.081 0.000 1.370 135 I HN -0.058 nan 8.210 nan 0.000 0.470 136 N N 4.948 123.623 118.700 -0.042 0.000 2.120 136 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 136 N C 0.322 175.826 175.510 -0.011 0.000 1.024 136 N CA 1.335 54.373 53.050 -0.021 0.000 0.852 136 N CB 0.445 38.914 38.487 -0.030 0.000 1.003 136 N HN 0.524 nan 8.380 nan 0.000 0.424 137 I N 1.486 122.020 120.570 -0.061 0.000 2.533 137 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 137 I C -0.388 175.607 176.117 -0.202 0.000 1.056 137 I CA -0.957 60.301 61.300 -0.069 0.000 1.057 137 I CB 1.297 39.226 38.000 -0.118 0.000 1.240 137 I HN 0.159 nan 8.210 nan 0.000 0.423 138 H N 6.747 125.599 119.070 -0.363 0.000 3.038 138 H HA 0.107 4.663 4.556 -0.000 0.000 0.338 138 H C -1.328 173.584 175.328 -0.694 0.000 1.041 138 H CA -0.111 55.522 56.048 -0.692 0.000 1.394 138 H CB 0.254 29.242 29.762 -1.290 0.000 1.357 138 H HN 0.486 nan 8.280 nan 0.000 0.600 139 L N 4.114 124.948 121.223 -0.648 0.000 2.275 139 L HA 0.197 4.537 4.340 -0.000 0.000 0.288 139 L C 0.486 177.127 176.870 -0.382 0.000 1.046 139 L CA -0.530 53.926 54.840 -0.641 0.000 0.805 139 L CB 0.727 42.204 42.059 -0.969 0.000 1.193 139 L HN 0.556 nan 8.230 nan 0.000 0.426 140 H N 1.797 120.819 119.070 -0.080 0.000 2.527 140 H HA 0.443 4.999 4.556 -0.000 0.000 0.321 140 H C -0.193 175.377 175.328 0.402 0.000 1.087 140 H CA -0.041 56.115 56.048 0.180 0.000 1.337 140 H CB 2.096 31.951 29.762 0.155 0.000 1.440 140 H HN 0.529 nan 8.280 nan 0.000 0.490 141 T N 2.417 117.309 114.554 0.563 0.000 2.731 141 T HA 0.513 4.863 4.350 -0.000 0.000 0.300 141 T C -0.878 174.121 174.700 0.497 0.000 1.283 141 T CA -0.771 61.607 62.100 0.463 0.000 1.005 141 T CB 1.876 70.942 68.868 0.330 0.000 1.420 141 T HN 0.621 nan 8.240 nan 0.000 0.503 142 R N 0.778 121.550 120.500 0.453 0.000 2.795 142 R HA 0.660 5.000 4.340 -0.000 0.000 0.275 142 R C -1.359 174.903 176.300 -0.063 0.000 0.981 142 R CA -0.865 55.376 56.100 0.234 0.000 0.917 142 R CB 2.127 32.609 30.300 0.304 0.000 1.202 142 R HN 0.545 nan 8.270 nan 0.000 0.469 143 L N 2.640 123.591 121.223 -0.453 0.000 2.313 143 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 143 L C -1.561 174.806 176.870 -0.838 0.000 1.013 143 L CA -0.547 53.726 54.840 -0.945 0.000 0.816 143 L CB 0.741 42.133 42.059 -1.111 0.000 1.236 143 L HN 0.572 nan 8.230 nan 0.000 0.419 144 Y N 3.347 123.266 120.300 -0.635 0.000 2.549 144 Y HA 0.543 5.093 4.550 -0.000 0.000 0.339 144 Y C -0.596 174.894 175.900 -0.683 0.000 1.053 144 Y CA -0.376 57.413 58.100 -0.518 0.000 1.105 144 Y CB 1.903 40.269 38.460 -0.155 0.000 1.258 144 Y HN 0.363 nan 8.280 nan 0.000 0.478 145 F N 0.932 120.896 119.950 0.024 0.000 2.450 145 F HA 0.229 4.756 4.527 0.000 0.000 0.332 145 F C 1.041 176.897 175.800 0.094 0.000 1.093 145 F CA -1.030 56.931 58.000 -0.064 0.000 1.003 145 F CB 0.949 39.777 39.000 -0.287 0.000 1.151 145 F HN 0.553 nan 8.300 nan 0.000 0.474 146 D N -0.011 120.587 120.400 0.330 0.000 2.269 146 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 146 D C 0.939 177.367 176.300 0.214 0.000 0.963 146 D CA 0.942 55.085 54.000 0.239 0.000 0.864 146 D CB -0.518 40.406 40.800 0.207 0.000 0.936 146 D HN 0.602 nan 8.370 nan 0.000 0.505 147 D N 0.286 120.849 120.400 0.272 0.000 2.328 147 D HA -0.082 4.558 4.640 -0.000 0.000 0.226 147 D C 0.443 176.826 176.300 0.138 0.000 1.066 147 D CA 0.139 54.251 54.000 0.186 0.000 0.861 147 D CB -0.153 40.764 40.800 0.195 0.000 0.912 147 D HN 0.126 nan 8.370 nan 0.000 0.521 148 E N 0.218 120.517 120.200 0.164 0.000 2.736 148 E HA 0.296 4.646 4.350 -0.000 0.000 0.208 148 E C 1.175 177.845 176.600 0.116 0.000 0.996 148 E CA -0.268 56.211 56.400 0.131 0.000 1.104 148 E CB 0.957 30.763 29.700 0.177 0.000 1.111 148 E HN 0.292 nan 8.360 nan 0.000 0.455 149 A N 0.589 123.466 122.820 0.094 0.000 2.032 149 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 149 A C 2.098 179.709 177.584 0.044 0.000 1.165 149 A CA 1.431 53.507 52.037 0.065 0.000 0.645 149 A CB -0.143 18.891 19.000 0.055 0.000 0.807 149 A HN 0.242 nan 8.150 nan 0.000 0.453 150 Q N -1.084 118.742 119.800 0.044 0.000 2.049 150 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 150 Q C 2.503 178.523 176.000 0.033 0.000 0.971 150 Q CA 1.263 57.084 55.803 0.031 0.000 0.833 150 Q CB -0.313 28.441 28.738 0.027 0.000 0.896 150 Q HN 0.683 nan 8.270 nan 0.000 0.434 151 A N 1.321 124.171 122.820 0.051 0.000 1.930 151 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 151 A C 1.696 179.320 177.584 0.067 0.000 1.175 151 A CA 1.375 53.450 52.037 0.063 0.000 0.627 151 A CB -0.427 18.624 19.000 0.086 0.000 0.815 151 A HN 0.290 nan 8.150 nan 0.000 0.443 152 N N 0.711 119.449 118.700 0.063 0.000 2.166 152 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 152 N C 1.706 177.183 175.510 -0.054 0.000 1.019 152 N CA 1.531 54.578 53.050 -0.005 0.000 0.856 152 N CB -0.526 37.952 38.487 -0.016 0.000 0.993 152 N HN 0.474 nan 8.380 nan 0.000 0.426 153 A N 0.455 123.263 122.820 -0.021 0.000 2.119 153 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 153 A C 1.807 179.380 177.584 -0.019 0.000 1.153 153 A CA 1.008 53.030 52.037 -0.025 0.000 0.692 153 A CB 0.075 19.069 19.000 -0.010 0.000 0.799 153 A HN 0.022 nan 8.150 nan 0.000 0.458 154 K N -1.045 119.351 120.400 -0.005 0.000 2.358 154 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 154 K C 0.199 176.800 176.600 0.002 0.000 1.025 154 K CA -0.066 56.222 56.287 0.001 0.000 1.104 154 K CB -0.630 31.877 32.500 0.011 0.000 0.855 154 K HN 0.408 nan 8.250 nan 0.000 0.531 155 C N 4.912 124.210 119.300 -0.003 0.000 2.651 155 C HA 0.117 4.577 4.460 -0.000 0.000 0.410 155 C C -0.742 174.235 174.990 -0.021 0.000 1.372 155 C CA -1.571 57.451 59.018 0.006 0.000 1.707 155 C CB 0.294 28.041 27.740 0.013 0.000 2.501 155 C HN 0.279 nan 8.230 nan 0.000 0.598 156 P HA -0.071 nan 4.420 nan 0.000 0.226 156 P C 1.288 178.562 177.300 -0.044 0.000 1.153 156 P CA 1.263 64.348 63.100 -0.026 0.000 0.777 156 P CB 0.161 31.849 31.700 -0.020 0.000 0.794 157 V N -0.379 119.497 119.914 -0.062 0.000 2.500 157 V HA -0.089 4.031 4.120 -0.000 0.000 0.243 157 V C 2.500 178.561 176.094 -0.054 0.000 1.039 157 V CA 0.871 63.109 62.300 -0.104 0.000 1.053 157 V CB -0.955 30.750 31.823 -0.196 0.000 0.695 157 V HN 0.007 nan 8.190 nan 0.000 0.463 158 L N 0.797 121.973 121.223 -0.080 0.000 2.217 158 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 158 L C 1.933 178.766 176.870 -0.062 0.000 1.107 158 L CA 1.633 56.399 54.840 -0.124 0.000 0.783 158 L CB -0.846 41.008 42.059 -0.342 0.000 0.919 158 L HN 0.313 nan 8.230 nan 0.000 0.442 159 N N -1.018 117.654 118.700 -0.047 0.000 2.515 159 N HA -0.003 4.737 4.740 -0.000 0.000 0.185 159 N C 1.664 177.171 175.510 -0.004 0.000 1.109 159 N CA 0.540 53.574 53.050 -0.027 0.000 0.903 159 N CB -0.010 38.462 38.487 -0.025 0.000 0.969 159 N HN 0.350 nan 8.380 nan 0.000 0.450 160 L N 0.280 121.509 121.223 0.010 0.000 2.395 160 L HA 0.145 4.485 4.340 -0.000 0.000 0.218 160 L C 0.365 177.268 176.870 0.055 0.000 1.130 160 L CA 0.306 55.164 54.840 0.031 0.000 0.826 160 L CB 0.022 42.103 42.059 0.036 0.000 0.941 160 L HN 0.004 nan 8.230 nan 0.000 0.451 161 I N 0.228 120.833 120.570 0.059 0.000 2.347 161 I HA -0.022 4.148 4.170 -0.000 0.000 0.294 161 I C 1.276 177.404 176.117 0.018 0.000 1.090 161 I CA -0.027 61.305 61.300 0.053 0.000 1.314 161 I CB 0.812 38.842 38.000 0.050 0.000 1.423 161 I HN 0.157 nan 8.210 nan 0.000 0.503 162 E N 4.013 124.223 120.200 0.017 0.000 2.068 162 E HA -0.217 4.133 4.350 -0.000 0.000 0.207 162 E C 0.341 176.939 176.600 -0.003 0.000 1.032 162 E CA 1.273 57.677 56.400 0.006 0.000 0.839 162 E CB 0.107 29.811 29.700 0.007 0.000 0.758 162 E HN 0.571 nan 8.360 nan 0.000 0.457 163 Q N 0.036 119.832 119.800 -0.007 0.000 2.294 163 Q HA 0.101 4.441 4.340 -0.000 0.000 0.257 163 Q C -1.936 174.052 176.000 -0.019 0.000 0.955 163 Q CA -1.619 54.175 55.803 -0.014 0.000 0.936 163 Q CB 1.035 29.763 28.738 -0.017 0.000 1.188 163 Q HN 0.052 nan 8.270 nan 0.000 0.420 164 P HA -0.189 nan 4.420 nan 0.000 0.218 164 P C 0.808 178.092 177.300 -0.027 0.000 1.148 164 P CA 1.318 64.404 63.100 -0.024 0.000 0.822 164 P CB 0.490 32.179 31.700 -0.019 0.000 0.784 165 Q N -0.955 118.830 119.800 -0.025 0.000 2.170 165 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 165 Q C 2.104 178.083 176.000 -0.036 0.000 0.976 165 Q CA 1.282 57.068 55.803 -0.028 0.000 0.858 165 Q CB -0.461 28.261 28.738 -0.027 0.000 0.907 165 Q HN 0.275 nan 8.270 nan 0.000 0.433 166 R N -0.155 120.321 120.500 -0.041 0.000 2.200 166 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 166 R C 1.926 178.192 176.300 -0.057 0.000 1.033 166 R CA 0.495 56.561 56.100 -0.057 0.000 1.000 166 R CB 0.059 30.322 30.300 -0.060 0.000 0.906 166 R HN 0.209 nan 8.270 nan 0.000 0.462 167 R N 0.838 121.311 120.500 -0.045 0.000 2.148 167 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 167 R C 1.568 177.845 176.300 -0.038 0.000 1.103 167 R CA 1.001 57.069 56.100 -0.053 0.000 0.983 167 R CB -0.023 30.235 30.300 -0.069 0.000 0.874 167 R HN 0.323 nan 8.270 nan 0.000 0.451 168 E N -0.031 120.154 120.200 -0.024 0.000 2.338 168 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 168 E C 1.632 178.247 176.600 0.025 0.000 1.007 168 E CA 1.463 57.863 56.400 0.002 0.000 0.849 168 E CB 0.076 29.774 29.700 -0.005 0.000 0.774 168 E HN 0.426 nan 8.360 nan 0.000 0.506 169 T N -1.483 113.073 114.554 0.004 0.000 3.067 169 T HA 0.039 4.389 4.350 -0.000 0.000 0.261 169 T C 1.691 176.466 174.700 0.125 0.000 1.110 169 T CA 0.312 62.411 62.100 -0.002 0.000 1.113 169 T CB -0.002 68.810 68.868 -0.094 0.000 0.917 169 T HN 0.088 nan 8.240 nan 0.000 0.499 170 L N -0.024 121.307 121.223 0.181 0.000 2.567 170 L HA 0.455 4.795 4.340 -0.000 0.000 0.225 170 L C 0.527 177.605 176.870 0.346 0.000 1.119 170 L CA -0.013 55.044 54.840 0.362 0.000 0.871 170 L CB -0.046 42.172 42.059 0.265 0.000 1.036 170 L HN 0.259 nan 8.230 nan 0.000 0.459 171 I N 0.939 121.654 120.570 0.241 0.000 2.325 171 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 171 I C 0.522 176.786 176.117 0.244 0.000 1.019 171 I CA -0.240 61.166 61.300 0.177 0.000 1.302 171 I CB 1.355 39.421 38.000 0.110 0.000 1.401 171 I HN -0.045 nan 8.210 nan 0.000 0.485 172 A N 5.557 128.484 122.820 0.178 0.000 2.289 172 A HA 0.632 4.952 4.320 -0.000 0.000 0.298 172 A C 0.313 178.087 177.584 0.317 0.000 1.208 172 A CA -0.634 51.569 52.037 0.277 0.000 0.845 172 A CB 0.355 19.437 19.000 0.136 0.000 1.125 172 A HN 0.734 nan 8.150 nan 0.000 0.517 173 K N 2.581 123.144 120.400 0.271 0.000 2.322 173 K HA 0.341 4.661 4.320 -0.000 0.000 0.283 173 K C 0.246 176.968 176.600 0.204 0.000 1.042 173 K CA -0.264 56.150 56.287 0.212 0.000 0.958 173 K CB 0.226 32.800 32.500 0.123 0.000 0.984 173 K HN 0.886 nan 8.250 nan 0.000 0.473 174 R N 1.560 122.139 120.500 0.133 0.000 2.347 174 R HA 0.416 4.756 4.340 -0.000 0.000 0.304 174 R C 0.044 176.271 176.300 -0.121 0.000 1.072 174 R CA 0.228 56.246 56.100 -0.138 0.000 0.980 174 R CB -0.219 29.982 30.300 -0.166 0.000 0.986 174 R HN 0.990 nan 8.270 nan 0.000 0.448 175 C N 0.801 119.994 119.300 -0.179 0.000 3.321 175 C HA 0.665 5.125 4.460 -0.000 0.000 0.363 175 C C -1.037 173.876 174.990 -0.128 0.000 1.705 175 C CA -0.964 57.989 59.018 -0.108 0.000 1.298 175 C CB 1.686 29.391 27.740 -0.058 0.000 2.086 175 C HN 0.819 nan 8.230 nan 0.000 0.438 176 E N 0.041 120.194 120.200 -0.079 0.000 2.260 176 E HA 0.601 4.951 4.350 -0.000 0.000 0.266 176 E C -1.641 174.936 176.600 -0.039 0.000 0.887 176 E CA -0.351 56.010 56.400 -0.064 0.000 0.777 176 E CB 2.280 31.949 29.700 -0.052 0.000 1.205 176 E HN 0.549 nan 8.360 nan 0.000 0.414 177 V N 4.089 123.985 119.914 -0.029 0.000 2.349 177 V HA 0.167 4.287 4.120 -0.000 0.000 0.284 177 V C -0.283 175.812 176.094 0.002 0.000 1.014 177 V CA -0.687 61.605 62.300 -0.013 0.000 0.826 177 V CB 1.292 33.107 31.823 -0.013 0.000 1.009 177 V HN 0.845 nan 8.190 nan 0.000 0.431 178 D N 4.299 124.701 120.400 0.003 0.000 2.723 178 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 178 D C 1.293 177.597 176.300 0.007 0.000 1.138 178 D CA 1.341 55.347 54.000 0.009 0.000 0.676 178 D CB -0.921 39.892 40.800 0.021 0.000 1.069 178 D HN 1.374 nan 8.370 nan 0.000 0.430 179 G N -0.243 108.556 108.800 -0.002 0.000 2.166 179 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 179 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 179 G C 0.295 175.194 174.900 -0.002 0.000 0.986 179 G CA 1.137 46.234 45.100 -0.004 0.000 0.683 179 G HN 0.584 nan 8.290 nan 0.000 0.527 180 K N 0.706 121.108 120.400 0.003 0.000 2.203 180 K HA 0.654 4.974 4.320 -0.000 0.000 0.251 180 K C 0.424 177.019 176.600 -0.009 0.000 0.944 180 K CA -0.261 56.035 56.287 0.016 0.000 0.829 180 K CB 0.915 33.442 32.500 0.045 0.000 1.125 180 K HN 0.006 nan 8.250 nan 0.000 0.430 181 T N 2.324 116.874 114.554 -0.007 0.000 2.769 181 T HA 0.473 4.823 4.350 -0.000 0.000 0.293 181 T C -0.430 174.231 174.700 -0.065 0.000 0.931 181 T CA -0.261 61.799 62.100 -0.065 0.000 1.139 181 T CB 0.501 69.351 68.868 -0.030 0.000 0.881 181 T HN 0.579 nan 8.240 nan 0.000 0.532 182 A N 3.604 126.322 122.820 -0.170 0.000 2.413 182 A HA 0.799 5.119 4.320 -0.000 0.000 0.307 182 A C -1.546 175.892 177.584 -0.244 0.000 1.087 182 A CA -0.880 51.096 52.037 -0.101 0.000 0.750 182 A CB 1.256 20.224 19.000 -0.053 0.000 1.296 182 A HN 0.770 nan 8.150 nan 0.000 0.423 183 Y N 0.166 120.509 120.300 0.071 0.000 2.406 183 Y HA 0.579 5.129 4.550 0.000 0.000 0.340 183 Y C 0.318 176.255 175.900 0.060 0.000 0.975 183 Y CA -0.431 57.734 58.100 0.107 0.000 1.056 183 Y CB 2.038 40.623 38.460 0.209 0.000 1.210 183 Y HN 0.776 nan 8.280 nan 0.000 0.448 184 R N 3.312 123.935 120.500 0.205 0.000 2.265 184 R HA 0.479 4.819 4.340 -0.000 0.000 0.319 184 R C -1.934 174.509 176.300 0.237 0.000 1.006 184 R CA -0.491 55.677 56.100 0.114 0.000 0.880 184 R CB 0.550 30.875 30.300 0.043 0.000 1.077 184 R HN 0.632 nan 8.270 nan 0.000 0.454 185 F N 4.636 124.594 119.950 0.013 0.000 2.646 185 F HA 0.336 4.863 4.527 -0.000 0.000 0.364 185 F C -1.225 174.668 175.800 0.155 0.000 1.137 185 F CA -1.103 56.964 58.000 0.111 0.000 1.085 185 F CB 0.959 40.081 39.000 0.204 0.000 1.331 185 F HN 0.499 nan 8.300 nan 0.000 0.472 186 D N 6.124 126.387 120.400 -0.229 0.000 2.210 186 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 186 D C -0.056 176.030 176.300 -0.356 0.000 1.078 186 D CA 0.210 54.120 54.000 -0.150 0.000 0.875 186 D CB 2.059 42.903 40.800 0.073 0.000 1.175 186 D HN 0.396 nan 8.370 nan 0.000 0.440 187 I N 2.122 122.601 120.570 -0.151 0.000 2.354 187 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 187 I C 0.420 176.587 176.117 0.082 0.000 0.989 187 I CA -0.631 60.597 61.300 -0.120 0.000 1.188 187 I CB 1.265 39.271 38.000 0.010 0.000 1.342 187 I HN -0.047 nan 8.210 nan 0.000 0.457 188 R N 5.992 126.519 120.500 0.045 0.000 2.320 188 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 188 R C 0.736 177.123 176.300 0.144 0.000 0.969 188 R CA -0.405 55.757 56.100 0.104 0.000 0.857 188 R CB 1.327 31.632 30.300 0.008 0.000 1.160 188 R HN 0.677 nan 8.270 nan 0.000 0.491 189 I N 0.746 121.444 120.570 0.213 0.000 2.315 189 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 189 I C 0.996 177.238 176.117 0.208 0.000 1.117 189 I CA 1.309 62.776 61.300 0.278 0.000 1.404 189 I CB 0.046 38.116 38.000 0.117 0.000 1.071 189 I HN 0.495 nan 8.210 nan 0.000 0.419 190 Q N -0.227 119.639 119.800 0.111 0.000 2.418 190 Q HA 0.479 4.819 4.340 -0.000 0.000 0.282 190 Q C -0.309 175.704 176.000 0.023 0.000 1.044 190 Q CA 0.091 55.932 55.803 0.063 0.000 0.813 190 Q CB 2.350 31.114 28.738 0.043 0.000 1.428 190 Q HN 0.292 nan 8.270 nan 0.000 0.402 191 G N 2.182 110.985 108.800 0.005 0.000 2.475 191 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.223 191 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.223 191 G C -0.846 174.034 174.900 -0.035 0.000 1.201 191 G CA -0.072 45.016 45.100 -0.020 0.000 0.962 191 G HN 0.702 nan 8.290 nan 0.000 0.586 192 E N 1.520 121.689 120.200 -0.052 0.000 2.324 192 E HA 0.425 4.775 4.350 -0.000 0.000 0.271 192 E C 1.206 177.760 176.600 -0.077 0.000 1.028 192 E CA 0.854 57.217 56.400 -0.062 0.000 0.890 192 E CB -0.079 29.580 29.700 -0.069 0.000 1.004 192 E HN 2.333 nan 8.360 nan 0.000 0.431 193 G N 4.007 112.763 108.800 -0.073 0.000 2.160 193 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 193 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 193 G C 0.086 174.928 174.900 -0.096 0.000 1.022 193 G CA 0.479 45.528 45.100 -0.085 0.000 0.741 193 G HN 0.675 nan 8.290 nan 0.000 0.508 194 E N 1.007 121.157 120.200 -0.084 0.000 2.480 194 E HA 0.271 4.621 4.350 -0.000 0.000 0.258 194 E C 0.714 177.194 176.600 -0.200 0.000 0.984 194 E CA 0.365 56.709 56.400 -0.093 0.000 0.930 194 E CB 0.238 29.912 29.700 -0.044 0.000 0.936 194 E HN 0.259 nan 8.360 nan 0.000 0.466 195 T N 3.281 117.642 114.554 -0.323 0.000 2.930 195 T HA 0.078 4.428 4.350 -0.000 0.000 0.306 195 T C -0.063 174.092 174.700 -0.908 0.000 1.045 195 T CA -0.663 61.099 62.100 -0.563 0.000 1.134 195 T CB 0.944 69.435 68.868 -0.628 0.000 0.961 195 T HN 0.264 nan 8.240 nan 0.000 0.545 196 V N 4.249 123.756 119.914 -0.679 0.000 2.521 196 V HA 0.237 4.357 4.120 -0.000 0.000 0.286 196 V C -0.288 175.223 176.094 -0.973 0.000 1.034 196 V CA 0.053 61.955 62.300 -0.663 0.000 1.045 196 V CB -0.512 31.035 31.823 -0.461 0.000 0.974 196 V HN 0.616 nan 8.190 nan 0.000 0.480 197 F N 4.537 124.246 119.950 -0.403 0.000 2.508 197 F HA 0.707 5.234 4.527 0.000 0.000 0.325 197 F C -0.115 175.453 175.800 -0.386 0.000 1.090 197 F CA -0.951 56.827 58.000 -0.370 0.000 0.945 197 F CB 1.379 40.277 39.000 -0.169 0.000 1.156 197 F HN 0.255 nan 8.300 nan 0.000 0.463 198 F N 0.580 120.710 119.950 0.301 0.000 2.450 198 F HA 0.507 5.034 4.527 -0.000 0.000 0.328 198 F C -0.188 175.625 175.800 0.021 0.000 1.068 198 F CA -1.017 57.100 58.000 0.196 0.000 1.007 198 F CB 1.103 40.294 39.000 0.318 0.000 1.251 198 F HN 0.261 nan 8.300 nan 0.000 0.492 199 D N 0.675 121.208 120.400 0.222 0.000 2.896 199 D HA 0.549 5.189 4.640 -0.000 0.000 0.241 199 D C -1.276 175.027 176.300 0.005 0.000 1.188 199 D CA -0.200 53.752 54.000 -0.081 0.000 0.879 199 D CB 1.197 41.994 40.800 -0.006 0.000 1.553 199 D HN 0.302 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.921 119.950 -0.049 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 200 F CB 0.000 38.924 39.000 -0.127 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574