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 3myo_1_B DATA FIRST_RESID 2 DATA SEQUENCE TITANKRHYL EKVSHQGIIS ALAFDQRGAL KQMMAAHQEG EATVTQIETL DATA SEQUENCE KVLVSEELTP YASSILLDPE YGLLATKVRA NQTGLLLAYE KTGYDATTTS DATA SEQUENCE RLPDCLVEWS VKRLKAAGAD AIKFLLYYDV DGDEQINLQK QAYIERIGSE DATA SEQUENCE CTAEDIPFFL ELLSYDERIS DNNSAAYAKL KPHKVNGAMS VFSDKRFGVD DATA SEQUENCE VLKVEVPVNM AYVEGFTEGE VHYSQAEAIK AFQDQEAASH LPYIYLSAGV DATA SEQUENCE SAKLFQETLY FAAAAGAQFS GVLCGRATWA GSVPVYITKG EDEARKWLCT DATA SEQUENCE EGFQNIDELN RVLEETASPW TEKILEHH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.744 174.700 0.073 0.000 1.109 2 T CA 0.000 62.163 62.100 0.105 0.000 1.349 2 T CB 0.000 68.950 68.868 0.137 0.000 0.612 3 I N 0.821 121.425 120.570 0.057 0.000 2.460 3 I HA 0.596 4.765 4.170 -0.001 0.000 0.298 3 I C 0.337 176.484 176.117 0.050 0.000 0.989 3 I CA -0.370 60.949 61.300 0.032 0.000 1.173 3 I CB 2.070 40.068 38.000 -0.004 0.000 1.338 3 I HN 0.905 nan 8.210 nan 0.000 0.456 4 T N 4.609 119.182 114.554 0.033 0.000 2.874 4 T HA 0.356 4.705 4.350 -0.001 0.000 0.281 4 T C 1.033 175.767 174.700 0.058 0.000 0.994 4 T CA 0.235 62.355 62.100 0.034 0.000 1.015 4 T CB 1.649 70.511 68.868 -0.009 0.000 1.028 4 T HN 0.745 nan 8.240 nan 0.000 0.523 5 A N 2.593 125.450 122.820 0.062 0.000 1.902 5 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 5 A C 2.138 179.767 177.584 0.075 0.000 1.181 5 A CA 1.961 54.039 52.037 0.067 0.000 0.623 5 A CB -0.853 18.178 19.000 0.052 0.000 0.818 5 A HN 0.807 nan 8.150 nan 0.000 0.443 6 N N -0.449 118.284 118.700 0.056 0.000 2.188 6 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 6 N C 1.652 177.265 175.510 0.172 0.000 1.018 6 N CA 1.655 54.738 53.050 0.054 0.000 0.858 6 N CB -0.204 38.309 38.487 0.043 0.000 0.989 6 N HN 0.512 nan 8.380 nan 0.000 0.426 7 K N 0.079 120.586 120.400 0.178 0.000 2.057 7 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 7 K C 2.118 178.808 176.600 0.149 0.000 1.049 7 K CA 0.835 57.243 56.287 0.203 0.000 0.931 7 K CB -0.118 32.439 32.500 0.096 0.000 0.714 7 K HN 0.138 nan 8.250 nan 0.000 0.440 8 R N 0.433 120.991 120.500 0.097 0.000 2.091 8 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 8 R C 2.328 178.718 176.300 0.150 0.000 1.136 8 R CA 1.591 57.738 56.100 0.079 0.000 0.959 8 R CB -0.339 30.039 30.300 0.129 0.000 0.856 8 R HN 0.397 nan 8.270 nan 0.000 0.437 9 H N -0.506 118.601 119.070 0.063 0.000 2.353 9 H HA -0.177 4.379 4.556 -0.001 0.000 0.300 9 H C 1.484 176.830 175.328 0.031 0.000 1.090 9 H CA 1.949 58.010 56.048 0.022 0.000 1.327 9 H CB -0.116 29.601 29.762 -0.075 0.000 1.383 9 H HN 0.238 nan 8.280 nan 0.000 0.508 10 Y N 0.186 120.566 120.300 0.134 0.000 2.200 10 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 10 Y C 2.717 178.635 175.900 0.029 0.000 1.137 10 Y CA 0.977 59.120 58.100 0.071 0.000 1.163 10 Y CB -0.579 37.932 38.460 0.085 0.000 0.988 10 Y HN 0.165 nan 8.280 nan 0.000 0.518 11 L N 0.454 121.780 121.223 0.171 0.000 2.083 11 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 11 L C 1.969 178.945 176.870 0.176 0.000 1.083 11 L CA 1.797 56.653 54.840 0.026 0.000 0.752 11 L CB -0.630 41.197 42.059 -0.385 0.000 0.899 11 L HN 0.205 nan 8.230 nan 0.000 0.433 12 E N -0.965 119.378 120.200 0.239 0.000 2.153 12 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 12 E C 1.975 178.667 176.600 0.154 0.000 0.988 12 E CA 0.958 57.529 56.400 0.284 0.000 0.811 12 E CB -0.031 29.759 29.700 0.149 0.000 0.746 12 E HN 0.179 nan 8.360 nan 0.000 0.466 13 K N 0.688 121.137 120.400 0.082 0.000 2.155 13 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 13 K C 1.817 178.483 176.600 0.110 0.000 1.052 13 K CA 0.856 57.185 56.287 0.070 0.000 0.948 13 K CB 0.032 32.572 32.500 0.068 0.000 0.728 13 K HN 0.171 nan 8.250 nan 0.000 0.448 14 V N -1.912 118.086 119.914 0.139 0.000 3.649 14 V HA 0.260 4.379 4.120 -0.001 0.000 0.275 14 V C 0.129 176.336 176.094 0.188 0.000 1.281 14 V CA -0.078 62.294 62.300 0.119 0.000 1.143 14 V CB -0.221 31.631 31.823 0.047 0.000 0.892 14 V HN 0.062 nan 8.190 nan 0.000 0.441 15 S N -0.049 115.805 115.700 0.256 0.000 2.715 15 S HA 0.693 5.162 4.470 -0.001 0.000 0.307 15 S C -1.096 173.663 174.600 0.265 0.000 1.119 15 S CA -0.454 57.933 58.200 0.311 0.000 0.937 15 S CB 1.716 65.235 63.200 0.531 0.000 1.150 15 S HN 0.645 nan 8.310 nan 0.000 0.521 16 H N 0.642 119.771 119.070 0.100 0.000 2.906 16 H HA 0.360 4.915 4.556 -0.001 0.000 0.324 16 H C -0.749 174.562 175.328 -0.028 0.000 0.973 16 H CA -0.302 55.767 56.048 0.036 0.000 1.321 16 H CB 0.227 30.011 29.762 0.037 0.000 1.535 16 H HN 0.701 nan 8.280 nan 0.000 0.518 17 Q N 3.777 123.317 119.800 -0.434 0.000 2.468 17 Q HA -0.224 4.115 4.340 -0.001 0.000 0.289 17 Q C 0.875 176.621 176.000 -0.424 0.000 1.299 17 Q CA 1.026 56.556 55.803 -0.455 0.000 0.838 17 Q CB -1.516 26.887 28.738 -0.560 0.000 1.195 17 Q HN 1.281 nan 8.270 nan 0.000 0.456 18 G N -0.795 107.696 108.800 -0.516 0.000 2.179 18 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 18 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 18 G C 0.133 174.712 174.900 -0.535 0.000 0.977 18 G CA 0.336 44.848 45.100 -0.979 0.000 0.641 18 G HN 0.430 nan 8.290 nan 0.000 0.533 19 I N 1.069 121.543 120.570 -0.161 0.000 2.406 19 I HA 0.452 4.621 4.170 -0.001 0.000 0.290 19 I C 0.328 176.548 176.117 0.172 0.000 0.999 19 I CA -1.073 60.232 61.300 0.008 0.000 1.124 19 I CB 1.704 39.679 38.000 -0.041 0.000 1.289 19 I HN -0.030 nan 8.210 nan 0.000 0.441 20 I N 5.941 126.656 120.570 0.242 0.000 2.281 20 I HA 0.120 4.289 4.170 -0.001 0.000 0.293 20 I C 0.118 176.361 176.117 0.210 0.000 1.085 20 I CA -0.001 61.456 61.300 0.261 0.000 1.257 20 I CB 0.391 38.580 38.000 0.315 0.000 1.430 20 I HN 0.552 nan 8.210 nan 0.000 0.489 21 S N 4.976 120.787 115.700 0.185 0.000 2.665 21 S HA 0.729 5.198 4.470 -0.001 0.000 0.230 21 S C -0.060 174.633 174.600 0.155 0.000 1.326 21 S CA -0.758 57.543 58.200 0.169 0.000 1.055 21 S CB 0.895 64.185 63.200 0.151 0.000 1.178 21 S HN 0.588 nan 8.310 nan 0.000 0.489 22 A N 3.108 126.023 122.820 0.158 0.000 2.337 22 A HA 0.757 5.077 4.320 -0.001 0.000 0.329 22 A C -0.501 177.161 177.584 0.131 0.000 1.146 22 A CA -0.861 51.251 52.037 0.125 0.000 0.800 22 A CB 1.024 20.082 19.000 0.097 0.000 1.220 22 A HN 0.850 nan 8.150 nan 0.000 0.472 23 L N 2.297 123.595 121.223 0.124 0.000 2.264 23 L HA 0.642 4.982 4.340 -0.001 0.000 0.289 23 L C 0.285 177.255 176.870 0.168 0.000 1.044 23 L CA -0.469 54.465 54.840 0.156 0.000 0.807 23 L CB 1.207 43.362 42.059 0.161 0.000 1.192 23 L HN 0.790 nan 8.230 nan 0.000 0.425 24 A N 5.843 128.791 122.820 0.212 0.000 2.252 24 A HA 0.416 4.736 4.320 -0.001 0.000 0.309 24 A C -0.616 177.227 177.584 0.431 0.000 1.285 24 A CA -0.245 51.935 52.037 0.238 0.000 0.900 24 A CB 0.041 19.143 19.000 0.171 0.000 1.157 24 A HN 0.845 nan 8.150 nan 0.000 0.536 25 F N 3.212 123.222 119.950 0.101 0.000 2.520 25 F HA 0.133 4.660 4.527 -0.001 0.000 0.371 25 F C 0.295 176.058 175.800 -0.062 0.000 1.540 25 F CA -0.617 57.370 58.000 -0.021 0.000 1.091 25 F CB 0.925 39.761 39.000 -0.274 0.000 1.488 25 F HN 0.750 nan 8.300 nan 0.000 0.538 26 D N -0.556 119.941 120.400 0.161 0.000 2.349 26 D HA 0.028 4.668 4.640 -0.001 0.000 0.214 26 D C 0.190 176.512 176.300 0.037 0.000 1.063 26 D CA 0.014 54.025 54.000 0.017 0.000 0.847 26 D CB 0.037 40.838 40.800 0.003 0.000 0.933 26 D HN 0.260 nan 8.370 nan 0.000 0.513 27 Q N 0.513 120.405 119.800 0.153 0.000 2.330 27 Q HA 0.308 4.648 4.340 -0.001 0.000 0.279 27 Q C 0.780 176.799 176.000 0.030 0.000 1.024 27 Q CA 0.635 56.535 55.803 0.161 0.000 0.900 27 Q CB 1.331 30.283 28.738 0.356 0.000 1.221 27 Q HN 0.151 nan 8.270 nan 0.000 0.396 28 R N 0.819 121.334 120.500 0.024 0.000 3.007 28 R HA 0.189 4.529 4.340 -0.001 0.000 0.162 28 R C 1.873 178.149 176.300 -0.041 0.000 1.083 28 R CA 0.413 56.486 56.100 -0.044 0.000 1.093 28 R CB -0.504 29.831 30.300 0.058 0.000 1.305 28 R HN 0.753 nan 8.270 nan 0.000 0.511 29 G N 1.079 109.884 108.800 0.008 0.000 2.480 29 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.216 29 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.216 29 G C 1.531 176.441 174.900 0.017 0.000 1.200 29 G CA 1.159 46.261 45.100 0.003 0.000 0.782 29 G HN 0.397 nan 8.290 nan 0.000 0.554 30 A N 0.258 123.109 122.820 0.052 0.000 1.948 30 A HA -0.025 4.295 4.320 -0.001 0.000 0.220 30 A C 2.393 180.046 177.584 0.115 0.000 1.177 30 A CA 1.907 53.993 52.037 0.080 0.000 0.636 30 A CB -0.446 18.619 19.000 0.109 0.000 0.815 30 A HN 0.514 nan 8.150 nan 0.000 0.449 31 L N -0.505 120.798 121.223 0.133 0.000 2.056 31 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 31 L C 2.167 179.075 176.870 0.063 0.000 1.078 31 L CA 2.202 57.134 54.840 0.154 0.000 0.749 31 L CB -0.502 41.622 42.059 0.108 0.000 0.901 31 L HN 0.323 nan 8.230 nan 0.000 0.433 32 K N -0.827 119.569 120.400 -0.007 0.000 2.063 32 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 32 K C 2.142 178.749 176.600 0.013 0.000 1.048 32 K CA 1.980 58.254 56.287 -0.023 0.000 0.928 32 K CB -0.175 32.294 32.500 -0.051 0.000 0.713 32 K HN 0.515 nan 8.250 nan 0.000 0.442 33 Q N 0.042 119.856 119.800 0.023 0.000 2.046 33 Q HA -0.122 4.218 4.340 -0.001 0.000 0.200 33 Q C 2.198 178.227 176.000 0.048 0.000 0.975 33 Q CA 1.546 57.363 55.803 0.023 0.000 0.836 33 Q CB -0.083 28.664 28.738 0.015 0.000 0.896 33 Q HN 0.358 nan 8.270 nan 0.000 0.428 34 M N -0.227 119.425 119.600 0.088 0.000 2.108 34 M HA -0.205 4.275 4.480 -0.001 0.000 0.261 34 M C 2.253 178.672 176.300 0.198 0.000 1.066 34 M CA 1.529 56.912 55.300 0.138 0.000 1.107 34 M CB -0.223 32.481 32.600 0.173 0.000 1.356 34 M HN 0.270 nan 8.290 nan 0.000 0.406 35 M N -0.438 119.252 119.600 0.149 0.000 2.132 35 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 35 M C 2.436 178.809 176.300 0.121 0.000 1.065 35 M CA 1.567 56.953 55.300 0.144 0.000 1.122 35 M CB -0.533 32.120 32.600 0.089 0.000 1.365 35 M HN 0.364 nan 8.290 nan 0.000 0.411 36 A N 0.413 123.271 122.820 0.063 0.000 2.019 36 A HA -0.008 4.312 4.320 -0.001 0.000 0.219 36 A C 2.132 179.709 177.584 -0.012 0.000 1.164 36 A CA 1.677 53.726 52.037 0.020 0.000 0.644 36 A CB -0.761 18.240 19.000 0.001 0.000 0.805 36 A HN 0.509 nan 8.150 nan 0.000 0.449 37 A N -1.835 120.960 122.820 -0.042 0.000 2.261 37 A HA 0.073 4.393 4.320 -0.001 0.000 0.208 37 A C 1.262 178.575 177.584 -0.452 0.000 1.223 37 A CA 0.757 52.664 52.037 -0.216 0.000 0.833 37 A CB -0.563 18.283 19.000 -0.257 0.000 0.830 37 A HN 0.670 nan 8.150 nan 0.000 0.483 38 H N -1.374 117.687 119.070 -0.016 0.000 3.398 38 H HA 0.140 4.695 4.556 -0.001 0.000 0.260 38 H C 0.144 175.455 175.328 -0.029 0.000 1.189 38 H CA 0.615 56.649 56.048 -0.023 0.000 1.145 38 H CB 0.469 30.215 29.762 -0.025 0.000 1.599 38 H HN 0.865 nan 8.280 nan 0.000 0.615 39 Q N -0.382 119.448 119.800 0.051 0.000 2.565 39 Q HA 0.311 4.651 4.340 -0.001 0.000 0.294 39 Q C -0.162 175.837 176.000 -0.002 0.000 1.005 39 Q CA -0.764 55.049 55.803 0.018 0.000 0.771 39 Q CB 1.978 30.722 28.738 0.011 0.000 1.486 39 Q HN -0.265 nan 8.270 nan 0.000 0.422 40 E N 1.014 121.209 120.200 -0.007 0.000 2.016 40 E HA 0.033 4.382 4.350 -0.001 0.000 0.190 40 E C 0.867 177.462 176.600 -0.009 0.000 0.985 40 E CA 1.491 57.885 56.400 -0.010 0.000 0.802 40 E CB -0.529 29.165 29.700 -0.011 0.000 0.762 40 E HN 0.722 nan 8.360 nan 0.000 0.448 41 G N 1.170 109.965 108.800 -0.008 0.000 2.621 41 G HA2 0.097 4.057 3.960 -0.001 0.000 0.271 41 G HA3 0.097 4.057 3.960 -0.001 0.000 0.271 41 G C 0.040 174.938 174.900 -0.003 0.000 1.236 41 G CA -0.485 44.611 45.100 -0.006 0.000 0.958 41 G HN -0.061 nan 8.290 nan 0.000 0.512 42 E N -0.463 119.736 120.200 -0.002 0.000 2.404 42 E HA 0.323 4.672 4.350 -0.001 0.000 0.261 42 E C 0.556 177.156 176.600 0.000 0.000 1.074 42 E CA -0.138 56.262 56.400 -0.001 0.000 0.917 42 E CB 1.068 30.769 29.700 0.001 0.000 0.965 42 E HN 0.524 nan 8.360 nan 0.000 0.433 43 A N 2.212 125.029 122.820 -0.004 0.000 2.488 43 A HA 0.201 4.520 4.320 -0.001 0.000 0.249 43 A C 0.667 178.247 177.584 -0.006 0.000 1.083 43 A CA -0.149 51.884 52.037 -0.007 0.000 0.768 43 A CB -0.182 18.802 19.000 -0.026 0.000 1.017 43 A HN 0.597 nan 8.150 nan 0.000 0.496 44 T N -0.169 114.391 114.554 0.011 0.000 2.874 44 T HA 0.359 4.708 4.350 -0.001 0.000 0.281 44 T C 1.228 175.952 174.700 0.040 0.000 0.994 44 T CA -0.146 61.971 62.100 0.029 0.000 1.015 44 T CB 0.880 69.769 68.868 0.034 0.000 1.028 44 T HN 0.432 nan 8.240 nan 0.000 0.523 45 V N 1.600 121.567 119.914 0.088 0.000 2.332 45 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 45 V C 3.003 179.159 176.094 0.104 0.000 1.055 45 V CA 2.497 64.890 62.300 0.156 0.000 1.038 45 V CB -1.515 30.405 31.823 0.162 0.000 0.651 45 V HN 1.094 nan 8.190 nan 0.000 0.450 46 T N -0.606 113.992 114.554 0.073 0.000 2.684 46 T HA -0.280 4.069 4.350 -0.001 0.000 0.267 46 T C 1.954 176.700 174.700 0.076 0.000 1.036 46 T CA 1.855 63.995 62.100 0.066 0.000 1.148 46 T CB -0.272 68.633 68.868 0.062 0.000 0.863 46 T HN 0.546 nan 8.240 nan 0.000 0.436 47 Q N 0.109 119.967 119.800 0.097 0.000 2.061 47 Q HA -0.053 4.286 4.340 -0.001 0.000 0.204 47 Q C 2.409 178.442 176.000 0.055 0.000 0.984 47 Q CA 1.412 57.325 55.803 0.184 0.000 0.846 47 Q CB -0.384 28.456 28.738 0.170 0.000 0.902 47 Q HN 0.522 nan 8.270 nan 0.000 0.421 48 I N 0.649 121.186 120.570 -0.055 0.000 2.179 48 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 48 I C 2.133 178.126 176.117 -0.206 0.000 1.088 48 I CA 1.247 62.422 61.300 -0.209 0.000 1.357 48 I CB -0.243 37.493 38.000 -0.440 0.000 1.051 48 I HN 0.218 nan 8.210 nan 0.000 0.409 49 E N 0.205 120.358 120.200 -0.078 0.000 2.077 49 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 49 E C 2.173 178.700 176.600 -0.123 0.000 0.989 49 E CA 1.859 58.219 56.400 -0.066 0.000 0.800 49 E CB -0.094 29.614 29.700 0.013 0.000 0.746 49 E HN 0.490 nan 8.360 nan 0.000 0.452 50 T N 1.534 116.020 114.554 -0.112 0.000 2.701 50 T HA -0.134 4.216 4.350 -0.001 0.000 0.263 50 T C 1.859 176.375 174.700 -0.306 0.000 1.040 50 T CA 0.761 62.772 62.100 -0.150 0.000 1.147 50 T CB -0.279 68.560 68.868 -0.048 0.000 0.865 50 T HN 0.037 nan 8.240 nan 0.000 0.426 51 L N 1.156 122.089 121.223 -0.484 0.000 2.079 51 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 51 L C 2.176 178.942 176.870 -0.174 0.000 1.081 51 L CA 1.775 56.323 54.840 -0.487 0.000 0.752 51 L CB -0.441 41.336 42.059 -0.470 0.000 0.896 51 L HN 0.108 nan 8.230 nan 0.000 0.433 52 K N -1.422 118.812 120.400 -0.276 0.000 2.057 52 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 52 K C 1.955 178.479 176.600 -0.127 0.000 1.050 52 K CA 1.428 57.518 56.287 -0.329 0.000 0.935 52 K CB -0.258 31.869 32.500 -0.622 0.000 0.715 52 K HN 0.222 nan 8.250 nan 0.000 0.439 53 V N 1.894 121.732 119.914 -0.127 0.000 2.255 53 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 53 V C 2.235 178.305 176.094 -0.040 0.000 1.051 53 V CA 1.670 63.927 62.300 -0.072 0.000 1.018 53 V CB -0.398 31.387 31.823 -0.064 0.000 0.641 53 V HN 0.283 nan 8.190 nan 0.000 0.445 54 L N -0.549 120.637 121.223 -0.061 0.000 2.012 54 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 54 L C 2.473 179.359 176.870 0.027 0.000 1.073 54 L CA 1.411 56.236 54.840 -0.024 0.000 0.748 54 L CB -0.613 41.404 42.059 -0.069 0.000 0.891 54 L HN 0.196 nan 8.230 nan 0.000 0.431 55 V N -1.336 118.600 119.914 0.037 0.000 2.343 55 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 55 V C 2.657 178.802 176.094 0.085 0.000 1.051 55 V CA 1.941 64.281 62.300 0.067 0.000 1.036 55 V CB -0.204 31.614 31.823 -0.009 0.000 0.654 55 V HN 0.433 nan 8.190 nan 0.000 0.451 56 S N -0.655 115.086 115.700 0.068 0.000 2.356 56 S HA -0.244 4.226 4.470 -0.001 0.000 0.223 56 S C 1.995 176.615 174.600 0.033 0.000 1.032 56 S CA 1.999 60.228 58.200 0.047 0.000 1.005 56 S CB -0.219 62.989 63.200 0.013 0.000 0.867 56 S HN 0.701 nan 8.310 nan 0.000 0.449 57 E N -0.042 120.172 120.200 0.024 0.000 2.058 57 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 57 E C 2.120 178.735 176.600 0.024 0.000 0.997 57 E CA 1.317 57.725 56.400 0.015 0.000 0.801 57 E CB -0.015 29.693 29.700 0.014 0.000 0.746 57 E HN 0.457 nan 8.360 nan 0.000 0.450 58 E N -0.310 119.929 120.200 0.065 0.000 2.276 58 E HA 0.032 4.381 4.350 -0.001 0.000 0.193 58 E C 1.909 178.616 176.600 0.180 0.000 0.983 58 E CA 0.432 56.897 56.400 0.108 0.000 0.861 58 E CB 0.436 30.219 29.700 0.137 0.000 0.817 58 E HN 0.284 nan 8.360 nan 0.000 0.485 59 L N 0.601 121.929 121.223 0.176 0.000 2.609 59 L HA 0.055 4.394 4.340 -0.001 0.000 0.230 59 L C 2.200 179.174 176.870 0.173 0.000 1.087 59 L CA 0.754 55.762 54.840 0.280 0.000 0.874 59 L CB -0.109 42.111 42.059 0.268 0.000 1.114 59 L HN 0.068 nan 8.230 nan 0.000 0.488 60 T N -2.350 112.241 114.554 0.063 0.000 2.929 60 T HA -0.052 4.297 4.350 -0.001 0.000 0.271 60 T C -0.741 173.909 174.700 -0.084 0.000 1.085 60 T CA 0.513 62.621 62.100 0.014 0.000 1.125 60 T CB -1.406 67.466 68.868 0.006 0.000 0.874 60 T HN 0.109 nan 8.240 nan 0.000 0.494 61 P HA -0.017 nan 4.420 nan 0.000 0.228 61 P C 0.038 177.040 177.300 -0.496 0.000 1.151 61 P CA 0.847 63.673 63.100 -0.457 0.000 0.770 61 P CB -0.291 30.973 31.700 -0.728 0.000 0.786 62 Y N -1.765 118.584 120.300 0.082 0.000 2.636 62 Y HA 0.581 5.130 4.550 -0.001 0.000 0.260 62 Y C 0.807 176.748 175.900 0.068 0.000 1.177 62 Y CA -0.854 57.303 58.100 0.095 0.000 1.209 62 Y CB -0.118 38.441 38.460 0.165 0.000 1.166 62 Y HN -0.177 nan 8.280 nan 0.000 0.531 63 A N -0.107 122.792 122.820 0.133 0.000 2.414 63 A HA 0.551 4.870 4.320 -0.001 0.000 0.306 63 A C 0.911 178.540 177.584 0.075 0.000 1.054 63 A CA -0.095 52.013 52.037 0.117 0.000 0.724 63 A CB 0.955 20.029 19.000 0.123 0.000 1.267 63 A HN 0.173 nan 8.150 nan 0.000 0.418 64 S N 0.511 116.269 115.700 0.096 0.000 2.461 64 S HA 0.200 4.669 4.470 -0.001 0.000 0.228 64 S C 0.731 175.381 174.600 0.082 0.000 1.005 64 S CA 1.024 59.282 58.200 0.098 0.000 0.942 64 S CB -0.552 62.743 63.200 0.159 0.000 0.776 64 S HN 2.084 nan 8.310 nan 0.000 0.514 65 S N -0.362 115.382 115.700 0.073 0.000 2.611 65 S HA 0.690 5.159 4.470 -0.001 0.000 0.268 65 S C -1.298 173.325 174.600 0.038 0.000 1.156 65 S CA -1.039 57.185 58.200 0.040 0.000 0.817 65 S CB 1.092 64.302 63.200 0.016 0.000 1.122 65 S HN 0.448 nan 8.310 nan 0.000 0.466 66 I N 1.126 121.704 120.570 0.014 0.000 2.582 66 I HA 0.642 4.812 4.170 -0.001 0.000 0.292 66 I C -1.831 174.279 176.117 -0.012 0.000 1.066 66 I CA -1.362 59.955 61.300 0.028 0.000 1.053 66 I CB 1.761 39.786 38.000 0.042 0.000 1.241 66 I HN 0.818 nan 8.210 nan 0.000 0.421 67 L N 8.337 129.566 121.223 0.009 0.000 2.282 67 L HA 0.655 4.994 4.340 -0.001 0.000 0.288 67 L C -1.677 175.188 176.870 -0.007 0.000 1.033 67 L CA 0.078 54.902 54.840 -0.026 0.000 0.807 67 L CB 1.103 43.153 42.059 -0.017 0.000 1.209 67 L HN 0.549 nan 8.230 nan 0.000 0.423 68 L N 3.985 125.169 121.223 -0.066 0.000 2.350 68 L HA 0.542 4.881 4.340 -0.001 0.000 0.260 68 L C -0.846 175.944 176.870 -0.132 0.000 1.015 68 L CA -0.963 53.817 54.840 -0.100 0.000 0.821 68 L CB 2.225 44.213 42.059 -0.119 0.000 1.370 68 L HN 0.678 nan 8.230 nan 0.000 0.416 69 D N 1.002 121.318 120.400 -0.140 0.000 2.264 69 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 69 D C -2.328 173.842 176.300 -0.217 0.000 1.070 69 D CA -1.603 52.308 54.000 -0.148 0.000 0.912 69 D CB 2.139 42.897 40.800 -0.069 0.000 1.193 69 D HN 0.242 nan 8.370 nan 0.000 0.427 70 P HA 0.061 nan 4.420 nan 0.000 0.255 70 P C 0.677 177.846 177.300 -0.219 0.000 1.248 70 P CA 0.369 63.187 63.100 -0.470 0.000 0.807 70 P CB 0.552 31.504 31.700 -1.246 0.000 1.150 71 E N -0.615 119.483 120.200 -0.171 0.000 2.033 71 E HA -0.106 4.243 4.350 -0.001 0.000 0.189 71 E C 1.074 177.440 176.600 -0.390 0.000 0.979 71 E CA 1.314 57.573 56.400 -0.234 0.000 0.802 71 E CB -0.241 29.275 29.700 -0.306 0.000 0.763 71 E HN 0.370 nan 8.360 nan 0.000 0.449 72 Y N -1.153 119.095 120.300 -0.087 0.000 2.483 72 Y HA 0.274 4.824 4.550 -0.001 0.000 0.258 72 Y C 2.051 177.855 175.900 -0.159 0.000 1.083 72 Y CA 0.182 58.214 58.100 -0.115 0.000 1.283 72 Y CB 0.749 39.118 38.460 -0.151 0.000 1.178 72 Y HN 0.017 nan 8.280 nan 0.000 0.515 73 G N -0.212 108.557 108.800 -0.051 0.000 3.233 73 G HA2 0.088 4.048 3.960 -0.001 0.000 0.227 73 G HA3 0.088 4.048 3.960 -0.001 0.000 0.227 73 G C 1.250 176.088 174.900 -0.102 0.000 1.175 73 G CA 0.017 45.039 45.100 -0.131 0.000 0.781 73 G HN 0.271 nan 8.290 nan 0.000 0.542 74 L N -0.255 120.928 121.223 -0.068 0.000 2.093 74 L HA 0.035 4.375 4.340 -0.001 0.000 0.208 74 L C 2.738 179.591 176.870 -0.029 0.000 1.085 74 L CA 0.593 55.408 54.840 -0.041 0.000 0.755 74 L CB -0.237 41.827 42.059 0.008 0.000 0.904 74 L HN 0.231 nan 8.230 nan 0.000 0.435 75 L N -0.218 120.988 121.223 -0.029 0.000 2.083 75 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 75 L C 2.769 179.616 176.870 -0.038 0.000 1.083 75 L CA 1.198 56.023 54.840 -0.026 0.000 0.752 75 L CB -0.650 41.395 42.059 -0.023 0.000 0.899 75 L HN 0.249 nan 8.230 nan 0.000 0.433 76 A N -0.226 122.557 122.820 -0.061 0.000 2.121 76 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 76 A C 2.335 179.891 177.584 -0.046 0.000 1.154 76 A CA 1.740 53.738 52.037 -0.064 0.000 0.679 76 A CB -0.761 18.174 19.000 -0.107 0.000 0.795 76 A HN 0.545 nan 8.150 nan 0.000 0.458 77 T N -2.838 111.689 114.554 -0.046 0.000 2.995 77 T HA -0.012 4.338 4.350 -0.001 0.000 0.269 77 T C 1.435 176.123 174.700 -0.019 0.000 1.091 77 T CA 1.079 63.158 62.100 -0.036 0.000 1.128 77 T CB -0.114 68.729 68.868 -0.042 0.000 0.891 77 T HN 0.286 nan 8.240 nan 0.000 0.492 78 K N 1.676 122.067 120.400 -0.016 0.000 2.444 78 K HA 0.198 4.518 4.320 -0.001 0.000 0.193 78 K C 1.600 178.195 176.600 -0.008 0.000 1.024 78 K CA 0.481 56.763 56.287 -0.007 0.000 1.077 78 K CB 0.383 32.881 32.500 -0.004 0.000 0.833 78 K HN 0.599 nan 8.250 nan 0.000 0.517 79 V N -1.928 117.979 119.914 -0.011 0.000 3.070 79 V HA 0.324 4.443 4.120 -0.001 0.000 0.345 79 V C 0.217 176.305 176.094 -0.011 0.000 1.403 79 V CA -0.763 61.531 62.300 -0.011 0.000 1.155 79 V CB -0.354 31.462 31.823 -0.011 0.000 1.140 79 V HN -0.052 nan 8.190 nan 0.000 0.505 80 R N 1.800 122.293 120.500 -0.011 0.000 2.543 80 R HA 0.675 5.014 4.340 -0.001 0.000 0.277 80 R C 0.768 177.055 176.300 -0.021 0.000 1.074 80 R CA 0.474 56.566 56.100 -0.012 0.000 1.076 80 R CB 1.063 31.359 30.300 -0.007 0.000 0.993 80 R HN 0.575 nan 8.270 nan 0.000 0.459 81 A N 2.307 125.105 122.820 -0.036 0.000 2.448 81 A HA -0.034 4.285 4.320 -0.001 0.000 0.239 81 A C 0.802 178.364 177.584 -0.037 0.000 1.080 81 A CA -0.370 51.635 52.037 -0.053 0.000 0.779 81 A CB 0.221 19.165 19.000 -0.095 0.000 1.026 81 A HN 0.830 nan 8.150 nan 0.000 0.499 82 N N 0.497 119.175 118.700 -0.037 0.000 2.060 82 N HA -0.192 4.547 4.740 -0.001 0.000 0.195 82 N C 1.425 176.927 175.510 -0.013 0.000 1.028 82 N CA 2.129 55.167 53.050 -0.021 0.000 0.861 82 N CB -0.237 38.237 38.487 -0.021 0.000 1.029 82 N HN 0.772 nan 8.380 nan 0.000 0.428 83 Q N -0.259 119.527 119.800 -0.023 0.000 2.403 83 Q HA 0.088 4.427 4.340 -0.001 0.000 0.203 83 Q C -0.181 175.822 176.000 0.006 0.000 0.932 83 Q CA 0.295 56.092 55.803 -0.009 0.000 0.945 83 Q CB 0.091 28.812 28.738 -0.028 0.000 1.045 83 Q HN 0.205 nan 8.270 nan 0.000 0.511 84 T N 1.748 116.302 114.554 0.000 0.000 2.727 84 T HA 0.327 4.676 4.350 -0.001 0.000 0.295 84 T C 0.527 175.239 174.700 0.020 0.000 0.915 84 T CA -0.342 61.765 62.100 0.011 0.000 1.066 84 T CB 1.051 69.920 68.868 0.002 0.000 0.891 84 T HN 0.218 nan 8.240 nan 0.000 0.516 85 G N 2.148 110.967 108.800 0.032 0.000 2.634 85 G HA2 0.475 4.434 3.960 -0.001 0.000 0.255 85 G HA3 0.475 4.434 3.960 -0.001 0.000 0.255 85 G C -0.805 174.095 174.900 -0.000 0.000 1.205 85 G CA -0.478 44.641 45.100 0.031 0.000 0.884 85 G HN 0.623 nan 8.290 nan 0.000 0.549 86 L N -0.214 120.998 121.223 -0.018 0.000 2.362 86 L HA 0.715 5.054 4.340 -0.001 0.000 0.275 86 L C -1.056 175.744 176.870 -0.116 0.000 0.998 86 L CA -0.689 54.117 54.840 -0.057 0.000 0.820 86 L CB 1.885 43.917 42.059 -0.045 0.000 1.270 86 L HN 0.334 nan 8.230 nan 0.000 0.415 87 L N 5.639 126.772 121.223 -0.150 0.000 2.341 87 L HA 0.594 4.934 4.340 -0.001 0.000 0.278 87 L C -0.824 175.948 176.870 -0.164 0.000 1.005 87 L CA -0.189 54.524 54.840 -0.211 0.000 0.818 87 L CB 1.745 43.616 42.059 -0.313 0.000 1.259 87 L HN 0.484 nan 8.230 nan 0.000 0.418 88 L N 2.805 123.927 121.223 -0.167 0.000 2.322 88 L HA 0.767 5.106 4.340 -0.001 0.000 0.281 88 L C 0.246 177.041 176.870 -0.124 0.000 1.014 88 L CA -0.804 53.928 54.840 -0.180 0.000 0.815 88 L CB 1.876 43.779 42.059 -0.261 0.000 1.247 88 L HN 0.741 nan 8.230 nan 0.000 0.421 89 A N 1.806 124.560 122.820 -0.109 0.000 2.425 89 A HA 0.167 4.486 4.320 -0.001 0.000 0.249 89 A C -0.210 177.394 177.584 0.034 0.000 1.084 89 A CA 0.155 52.174 52.037 -0.029 0.000 0.781 89 A CB 0.276 19.243 19.000 -0.054 0.000 1.019 89 A HN 0.735 nan 8.150 nan 0.000 0.490 90 Y N 0.652 120.954 120.300 0.002 0.000 2.467 90 Y HA 0.130 4.680 4.550 -0.001 0.000 0.259 90 Y C 0.895 176.899 175.900 0.174 0.000 1.084 90 Y CA 0.308 58.483 58.100 0.125 0.000 1.275 90 Y CB 0.315 38.965 38.460 0.316 0.000 1.208 90 Y HN 0.762 nan 8.280 nan 0.000 0.511 91 E N 1.983 122.159 120.200 -0.040 0.000 2.343 91 E HA 0.112 4.462 4.350 -0.001 0.000 0.269 91 E C -0.811 175.740 176.600 -0.082 0.000 1.047 91 E CA -0.446 55.781 56.400 -0.289 0.000 0.874 91 E CB 1.142 30.289 29.700 -0.921 0.000 1.033 91 E HN 0.161 nan 8.360 nan 0.000 0.409 92 K N 1.274 121.665 120.400 -0.016 0.000 2.448 92 K HA 0.044 4.364 4.320 -0.001 0.000 0.278 92 K C 0.345 176.942 176.600 -0.005 0.000 1.009 92 K CA 0.142 56.440 56.287 0.017 0.000 0.995 92 K CB 0.553 33.079 32.500 0.043 0.000 0.917 92 K HN 0.512 nan 8.250 nan 0.000 0.481 93 T N 1.616 116.183 114.554 0.021 0.000 2.898 93 T HA 0.362 4.712 4.350 -0.001 0.000 0.301 93 T C 0.489 175.226 174.700 0.061 0.000 1.049 93 T CA 0.800 62.922 62.100 0.038 0.000 1.095 93 T CB 0.324 69.221 68.868 0.048 0.000 0.976 93 T HN 0.822 nan 8.240 nan 0.000 0.539 94 G N 2.027 110.898 108.800 0.118 0.000 2.750 94 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.228 94 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.228 94 G C -1.025 173.962 174.900 0.144 0.000 1.367 94 G CA 0.265 45.420 45.100 0.092 0.000 0.871 94 G HN 1.664 nan 8.290 nan 0.000 0.560 95 Y N -2.499 117.720 120.300 -0.135 0.000 2.624 95 Y HA 0.675 5.224 4.550 -0.001 0.000 0.334 95 Y C -0.771 175.024 175.900 -0.175 0.000 1.155 95 Y CA -1.113 56.860 58.100 -0.211 0.000 1.046 95 Y CB 1.133 39.306 38.460 -0.477 0.000 1.316 95 Y HN 0.642 nan 8.280 nan 0.000 0.457 96 D N 1.602 121.985 120.400 -0.027 0.000 2.344 96 D HA 0.371 5.011 4.640 -0.001 0.000 0.253 96 D C 0.750 177.043 176.300 -0.011 0.000 1.255 96 D CA 0.528 54.487 54.000 -0.068 0.000 0.894 96 D CB 1.550 42.336 40.800 -0.024 0.000 1.067 96 D HN 0.854 nan 8.370 nan 0.000 0.492 97 A N 2.964 125.701 122.820 -0.138 0.000 2.168 97 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 97 A C 1.992 179.577 177.584 0.001 0.000 1.152 97 A CA 1.406 53.420 52.037 -0.037 0.000 0.716 97 A CB -0.509 18.395 19.000 -0.160 0.000 0.794 97 A HN 0.648 nan 8.150 nan 0.000 0.465 98 T N -2.144 112.398 114.554 -0.019 0.000 2.942 98 T HA 0.019 4.369 4.350 -0.001 0.000 0.265 98 T C 1.113 175.818 174.700 0.008 0.000 1.062 98 T CA 1.329 63.424 62.100 -0.008 0.000 1.139 98 T CB -0.837 68.022 68.868 -0.016 0.000 0.883 98 T HN 0.550 nan 8.240 nan 0.000 0.468 99 T N -1.647 112.915 114.554 0.014 0.000 2.948 99 T HA 0.513 4.863 4.350 -0.001 0.000 0.285 99 T C 0.967 175.686 174.700 0.033 0.000 1.019 99 T CA -0.073 62.040 62.100 0.021 0.000 1.013 99 T CB 1.562 70.439 68.868 0.016 0.000 1.117 99 T HN 0.057 nan 8.240 nan 0.000 0.533 100 T N -0.785 113.795 114.554 0.044 0.000 3.037 100 T HA 0.071 4.421 4.350 -0.001 0.000 0.251 100 T C 1.889 176.664 174.700 0.124 0.000 1.079 100 T CA 0.894 63.045 62.100 0.084 0.000 1.067 100 T CB -0.664 68.247 68.868 0.071 0.000 0.948 100 T HN 0.719 nan 8.240 nan 0.000 0.496 101 S N 1.237 116.979 115.700 0.069 0.000 2.425 101 S HA 0.119 4.588 4.470 -0.001 0.000 0.225 101 S C 1.028 175.668 174.600 0.067 0.000 1.024 101 S CA 0.032 58.282 58.200 0.084 0.000 0.951 101 S CB -0.487 62.743 63.200 0.050 0.000 0.796 101 S HN 0.637 nan 8.310 nan 0.000 0.498 102 R N 0.892 121.363 120.500 -0.048 0.000 3.251 102 R HA -0.099 4.241 4.340 -0.001 0.000 0.249 102 R C -1.048 175.252 176.300 -0.001 0.000 0.949 102 R CA 0.297 56.309 56.100 -0.147 0.000 0.645 102 R CB -2.240 27.716 30.300 -0.574 0.000 1.065 102 R HN 0.507 nan 8.270 nan 0.000 0.452 103 L N 2.215 123.446 121.223 0.013 0.000 2.453 103 L HA 0.216 4.556 4.340 -0.001 0.000 0.272 103 L C -0.937 175.916 176.870 -0.028 0.000 1.182 103 L CA -1.512 53.331 54.840 0.005 0.000 0.858 103 L CB 0.145 42.192 42.059 -0.020 0.000 1.120 103 L HN 0.033 nan 8.230 nan 0.000 0.474 104 P HA 0.172 nan 4.420 nan 0.000 0.275 104 P C -1.296 175.805 177.300 -0.332 0.000 1.228 104 P CA -0.230 62.836 63.100 -0.058 0.000 0.786 104 P CB 1.379 33.123 31.700 0.072 0.000 0.927 105 D N 1.136 121.526 120.400 -0.016 0.000 2.891 105 D HA 0.183 4.823 4.640 -0.001 0.000 0.224 105 D C -1.013 175.427 176.300 0.233 0.000 1.321 105 D CA -0.259 53.754 54.000 0.021 0.000 0.929 105 D CB 0.935 41.739 40.800 0.006 0.000 1.551 105 D HN 0.235 nan 8.370 nan 0.000 0.574 106 C N 3.415 122.904 119.300 0.314 0.000 2.601 106 C HA 0.365 4.824 4.460 -0.001 0.000 0.409 106 C C 0.826 175.910 174.990 0.157 0.000 1.293 106 C CA -0.738 58.364 59.018 0.140 0.000 2.101 106 C CB -0.345 27.285 27.740 -0.182 0.000 2.639 106 C HN 0.526 nan 8.230 nan 0.000 0.592 107 L N 3.886 125.233 121.223 0.205 0.000 2.667 107 L HA -0.047 4.292 4.340 -0.001 0.000 0.278 107 L C 1.539 178.599 176.870 0.317 0.000 1.217 107 L CA 0.024 55.036 54.840 0.288 0.000 0.935 107 L CB 0.174 42.466 42.059 0.390 0.000 1.193 107 L HN 0.823 nan 8.230 nan 0.000 0.493 108 V N -0.298 119.742 119.914 0.209 0.000 2.913 108 V HA -0.127 3.992 4.120 -0.001 0.000 0.260 108 V C 1.479 177.624 176.094 0.086 0.000 1.098 108 V CA 1.309 63.690 62.300 0.135 0.000 1.121 108 V CB -0.563 31.309 31.823 0.082 0.000 0.714 108 V HN 0.881 nan 8.190 nan 0.000 0.487 109 E N -1.141 119.101 120.200 0.069 0.000 2.474 109 E HA 0.141 4.491 4.350 -0.001 0.000 0.195 109 E C -0.301 176.014 176.600 -0.476 0.000 1.039 109 E CA -0.098 56.168 56.400 -0.223 0.000 0.881 109 E CB 0.199 29.685 29.700 -0.357 0.000 0.970 109 E HN 0.767 nan 8.360 nan 0.000 0.486 110 W N 0.686 122.054 121.300 0.114 0.000 2.781 110 W HA 0.345 5.004 4.660 -0.000 0.000 0.345 110 W C 0.068 176.699 176.519 0.187 0.000 1.085 110 W CA -0.587 56.833 57.345 0.126 0.000 1.198 110 W CB 1.558 31.110 29.460 0.153 0.000 1.423 110 W HN -0.244 nan 8.180 nan 0.000 0.532 111 S N -1.037 114.836 115.700 0.289 0.000 2.618 111 S HA 0.468 4.937 4.470 -0.001 0.000 0.277 111 S C -0.100 174.438 174.600 -0.103 0.000 1.138 111 S CA -0.819 57.464 58.200 0.138 0.000 0.844 111 S CB 1.459 64.705 63.200 0.076 0.000 1.127 111 S HN 0.261 nan 8.310 nan 0.000 0.474 112 V N 1.783 121.552 119.914 -0.242 0.000 2.332 112 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 112 V C 2.765 178.781 176.094 -0.131 0.000 1.055 112 V CA 2.431 64.553 62.300 -0.297 0.000 1.038 112 V CB -0.949 30.725 31.823 -0.248 0.000 0.651 112 V HN 1.025 nan 8.190 nan 0.000 0.450 113 K N -0.109 120.252 120.400 -0.065 0.000 2.044 113 K HA -0.250 4.070 4.320 -0.001 0.000 0.210 113 K C 2.370 178.978 176.600 0.013 0.000 1.049 113 K CA 1.897 58.170 56.287 -0.024 0.000 0.927 113 K CB -0.138 32.352 32.500 -0.016 0.000 0.713 113 K HN 0.361 nan 8.250 nan 0.000 0.443 114 R N 0.145 120.676 120.500 0.052 0.000 2.115 114 R HA -0.028 4.312 4.340 -0.001 0.000 0.226 114 R C 2.367 178.839 176.300 0.286 0.000 1.100 114 R CA 1.081 57.262 56.100 0.135 0.000 0.980 114 R CB -0.172 30.176 30.300 0.080 0.000 0.875 114 R HN 0.197 nan 8.270 nan 0.000 0.445 115 L N 0.639 121.979 121.223 0.195 0.000 2.056 115 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 115 L C 2.535 179.392 176.870 -0.022 0.000 1.078 115 L CA 1.369 56.225 54.840 0.027 0.000 0.749 115 L CB -0.379 41.562 42.059 -0.197 0.000 0.901 115 L HN 0.113 nan 8.230 nan 0.000 0.433 116 K N 0.629 121.004 120.400 -0.041 0.000 2.063 116 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 116 K C 2.070 178.685 176.600 0.025 0.000 1.048 116 K CA 1.479 57.744 56.287 -0.038 0.000 0.928 116 K CB -0.164 32.311 32.500 -0.040 0.000 0.713 116 K HN 0.248 nan 8.250 nan 0.000 0.442 117 A N 0.425 123.275 122.820 0.051 0.000 2.070 117 A HA -0.003 4.317 4.320 -0.001 0.000 0.220 117 A C 2.056 179.687 177.584 0.079 0.000 1.159 117 A CA 1.563 53.637 52.037 0.063 0.000 0.656 117 A CB -0.545 18.488 19.000 0.056 0.000 0.800 117 A HN 0.465 nan 8.150 nan 0.000 0.453 118 A N -2.066 120.816 122.820 0.104 0.000 2.307 118 A HA 0.448 4.768 4.320 -0.001 0.000 0.218 118 A C 1.613 179.217 177.584 0.035 0.000 1.228 118 A CA 1.089 53.187 52.037 0.102 0.000 0.857 118 A CB -0.671 18.433 19.000 0.172 0.000 0.897 118 A HN 1.736 nan 8.150 nan 0.000 0.495 119 G N -1.894 106.922 108.800 0.027 0.000 2.201 119 G HA2 0.129 4.089 3.960 -0.001 0.000 0.212 119 G HA3 0.129 4.089 3.960 -0.001 0.000 0.212 119 G C 0.498 175.395 174.900 -0.004 0.000 0.994 119 G CA 0.006 45.120 45.100 0.022 0.000 0.644 119 G HN 1.585 nan 8.290 nan 0.000 0.508 120 A N 0.522 123.308 122.820 -0.056 0.000 2.567 120 A HA 0.452 4.772 4.320 -0.001 0.000 0.240 120 A C 1.062 178.558 177.584 -0.146 0.000 1.053 120 A CA 1.141 53.109 52.037 -0.114 0.000 0.755 120 A CB 0.203 19.105 19.000 -0.164 0.000 0.978 120 A HN 0.257 nan 8.150 nan 0.000 0.507 121 D N 0.634 120.956 120.400 -0.130 0.000 2.360 121 D HA 0.362 5.001 4.640 -0.001 0.000 0.210 121 D C 0.388 176.500 176.300 -0.313 0.000 1.047 121 D CA 1.424 55.332 54.000 -0.154 0.000 0.854 121 D CB 0.467 41.333 40.800 0.110 0.000 0.936 121 D HN 0.747 nan 8.370 nan 0.000 0.514 122 A N 0.524 123.195 122.820 -0.248 0.000 2.594 122 A HA 0.480 4.799 4.320 -0.001 0.000 0.296 122 A C -1.470 176.037 177.584 -0.129 0.000 1.061 122 A CA -0.622 51.318 52.037 -0.161 0.000 0.689 122 A CB 1.361 20.222 19.000 -0.231 0.000 1.280 122 A HN -0.080 nan 8.150 nan 0.000 0.406 123 I N 1.699 122.279 120.570 0.018 0.000 2.359 123 I HA 0.468 4.638 4.170 -0.001 0.000 0.294 123 I C 0.240 176.513 176.117 0.260 0.000 0.987 123 I CA -0.344 60.996 61.300 0.067 0.000 1.225 123 I CB 1.457 39.480 38.000 0.039 0.000 1.366 123 I HN 0.696 nan 8.210 nan 0.000 0.466 124 K N 6.279 126.800 120.400 0.203 0.000 2.270 124 K HA 0.495 4.815 4.320 -0.001 0.000 0.255 124 K C -2.061 174.775 176.600 0.394 0.000 0.936 124 K CA -0.490 55.959 56.287 0.269 0.000 0.809 124 K CB 2.079 34.625 32.500 0.076 0.000 1.131 124 K HN 0.430 nan 8.250 nan 0.000 0.427 125 F N 4.958 125.076 119.950 0.281 0.000 2.557 125 F HA 0.310 4.836 4.527 -0.001 0.000 0.316 125 F C -1.377 174.469 175.800 0.076 0.000 1.141 125 F CA -1.186 56.956 58.000 0.236 0.000 0.922 125 F CB 1.178 40.410 39.000 0.386 0.000 1.194 125 F HN 0.386 nan 8.300 nan 0.000 0.443 126 L N 7.580 128.519 121.223 -0.473 0.000 2.276 126 L HA 0.626 4.966 4.340 -0.001 0.000 0.286 126 L C -1.794 174.838 176.870 -0.396 0.000 1.061 126 L CA -0.526 54.085 54.840 -0.380 0.000 0.807 126 L CB 1.041 42.871 42.059 -0.382 0.000 1.177 126 L HN 0.644 nan 8.230 nan 0.000 0.429 127 L N 5.917 127.031 121.223 -0.182 0.000 2.356 127 L HA 0.518 4.857 4.340 -0.001 0.000 0.277 127 L C -1.341 175.449 176.870 -0.132 0.000 0.996 127 L CA -0.194 54.621 54.840 -0.041 0.000 0.822 127 L CB 1.370 43.433 42.059 0.007 0.000 1.256 127 L HN 0.534 nan 8.230 nan 0.000 0.413 128 Y N 4.994 125.308 120.300 0.024 0.000 2.359 128 Y HA 0.360 4.910 4.550 -0.001 0.000 0.334 128 Y C -0.812 175.297 175.900 0.349 0.000 1.058 128 Y CA 0.523 58.654 58.100 0.050 0.000 1.244 128 Y CB 0.671 38.944 38.460 -0.312 0.000 1.187 128 Y HN 0.526 nan 8.280 nan 0.000 0.510 129 Y N 2.898 123.442 120.300 0.407 0.000 2.386 129 Y HA 0.278 4.828 4.550 -0.001 0.000 0.334 129 Y C -1.239 174.719 175.900 0.096 0.000 1.002 129 Y CA -1.476 56.796 58.100 0.287 0.000 1.068 129 Y CB 1.291 39.867 38.460 0.194 0.000 1.203 129 Y HN 0.562 nan 8.280 nan 0.000 0.443 130 D N 4.626 124.704 120.400 -0.536 0.000 2.427 130 D HA 0.120 4.759 4.640 -0.001 0.000 0.226 130 D C 0.429 176.391 176.300 -0.564 0.000 1.076 130 D CA 0.009 53.635 54.000 -0.623 0.000 0.849 130 D CB 1.908 42.133 40.800 -0.959 0.000 1.052 130 D HN 0.495 nan 8.370 nan 0.000 0.515 131 V N 3.700 123.446 119.914 -0.281 0.000 2.720 131 V HA -0.115 4.005 4.120 -0.001 0.000 0.256 131 V C 0.672 176.693 176.094 -0.122 0.000 1.082 131 V CA 1.663 63.880 62.300 -0.139 0.000 1.101 131 V CB -0.020 31.774 31.823 -0.049 0.000 0.693 131 V HN 0.521 nan 8.190 nan 0.000 0.479 132 D N -0.050 120.275 120.400 -0.126 0.000 2.369 132 D HA 0.190 4.830 4.640 -0.001 0.000 0.211 132 D C 0.942 177.177 176.300 -0.109 0.000 1.077 132 D CA 0.697 54.664 54.000 -0.055 0.000 0.842 132 D CB 0.428 41.236 40.800 0.013 0.000 0.947 132 D HN 0.532 nan 8.370 nan 0.000 0.509 133 G N 0.486 109.166 108.800 -0.199 0.000 2.588 133 G HA2 0.048 4.008 3.960 -0.001 0.000 0.278 133 G HA3 0.048 4.008 3.960 -0.001 0.000 0.278 133 G C -0.327 174.503 174.900 -0.116 0.000 1.307 133 G CA -0.464 44.524 45.100 -0.186 0.000 1.016 133 G HN -0.043 nan 8.290 nan 0.000 0.503 134 D N -1.076 119.276 120.400 -0.079 0.000 2.531 134 D HA 0.009 4.649 4.640 -0.001 0.000 0.239 134 D C 1.427 177.711 176.300 -0.028 0.000 1.144 134 D CA 0.451 54.429 54.000 -0.037 0.000 0.869 134 D CB 0.599 41.390 40.800 -0.014 0.000 1.160 134 D HN 0.458 nan 8.370 nan 0.000 0.484 135 E N 1.880 122.075 120.200 -0.008 0.000 2.150 135 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 135 E C 1.614 178.236 176.600 0.037 0.000 0.985 135 E CA 0.741 57.148 56.400 0.013 0.000 0.814 135 E CB 0.097 29.808 29.700 0.018 0.000 0.752 135 E HN 0.567 nan 8.360 nan 0.000 0.466 136 Q N 0.882 120.703 119.800 0.034 0.000 2.172 136 Q HA -0.122 4.218 4.340 -0.001 0.000 0.200 136 Q C 1.876 177.913 176.000 0.062 0.000 0.964 136 Q CA 1.210 57.042 55.803 0.048 0.000 0.855 136 Q CB -0.066 28.695 28.738 0.038 0.000 0.918 136 Q HN 0.167 nan 8.270 nan 0.000 0.444 137 I N 1.084 121.684 120.570 0.050 0.000 2.252 137 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 137 I C 1.451 177.628 176.117 0.101 0.000 1.102 137 I CA 1.123 62.460 61.300 0.063 0.000 1.385 137 I CB -1.290 36.733 38.000 0.039 0.000 1.064 137 I HN 0.329 nan 8.210 nan 0.000 0.414 138 N N 0.823 119.572 118.700 0.082 0.000 2.270 138 N HA -0.133 4.606 4.740 -0.001 0.000 0.181 138 N C 1.841 177.496 175.510 0.242 0.000 1.016 138 N CA 0.677 53.831 53.050 0.173 0.000 0.870 138 N CB -0.426 38.106 38.487 0.075 0.000 0.979 138 N HN 0.238 nan 8.380 nan 0.000 0.431 139 L N 1.519 122.841 121.223 0.165 0.000 2.046 139 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 139 L C 2.264 179.249 176.870 0.191 0.000 1.077 139 L CA 1.753 56.692 54.840 0.164 0.000 0.747 139 L CB -0.820 41.306 42.059 0.112 0.000 0.896 139 L HN 0.159 nan 8.230 nan 0.000 0.432 140 Q N -0.514 119.387 119.800 0.169 0.000 2.096 140 Q HA -0.278 4.061 4.340 -0.001 0.000 0.204 140 Q C 2.202 178.346 176.000 0.240 0.000 0.982 140 Q CA 2.259 58.167 55.803 0.174 0.000 0.850 140 Q CB -0.028 28.785 28.738 0.125 0.000 0.901 140 Q HN 0.533 nan 8.270 nan 0.000 0.422 141 K N -0.375 120.193 120.400 0.279 0.000 2.103 141 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 141 K C 2.191 179.051 176.600 0.433 0.000 1.052 141 K CA 1.388 57.889 56.287 0.356 0.000 0.945 141 K CB 0.058 32.830 32.500 0.455 0.000 0.722 141 K HN 0.261 nan 8.250 nan 0.000 0.443 142 Q N 0.070 120.136 119.800 0.443 0.000 2.079 142 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 142 Q C 2.208 178.519 176.000 0.518 0.000 0.974 142 Q CA 1.372 57.502 55.803 0.544 0.000 0.840 142 Q CB -0.144 28.875 28.738 0.468 0.000 0.898 142 Q HN 0.339 nan 8.270 nan 0.000 0.430 143 A N 0.169 123.191 122.820 0.336 0.000 1.908 143 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 143 A C 1.859 179.571 177.584 0.214 0.000 1.181 143 A CA 1.392 53.568 52.037 0.231 0.000 0.627 143 A CB -0.878 18.227 19.000 0.176 0.000 0.818 143 A HN 0.459 nan 8.150 nan 0.000 0.445 144 Y N 0.376 120.751 120.300 0.125 0.000 2.145 144 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 144 Y C 2.194 178.083 175.900 -0.017 0.000 1.145 144 Y CA 1.738 59.854 58.100 0.027 0.000 1.148 144 Y CB -0.058 38.412 38.460 0.017 0.000 0.981 144 Y HN 0.246 nan 8.280 nan 0.000 0.507 145 I N 0.401 121.113 120.570 0.236 0.000 2.286 145 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 145 I C 2.134 178.408 176.117 0.262 0.000 1.115 145 I CA 1.503 62.938 61.300 0.226 0.000 1.392 145 I CB -1.475 36.712 38.000 0.312 0.000 1.065 145 I HN 0.356 nan 8.210 nan 0.000 0.418 146 E N 0.634 121.031 120.200 0.327 0.000 2.070 146 E HA -0.224 4.125 4.350 -0.001 0.000 0.197 146 E C 2.326 178.919 176.600 -0.012 0.000 1.004 146 E CA 1.248 57.740 56.400 0.153 0.000 0.805 146 E CB -0.113 29.629 29.700 0.070 0.000 0.744 146 E HN 0.485 nan 8.360 nan 0.000 0.451 147 R N 0.401 120.842 120.500 -0.098 0.000 2.083 147 R HA -0.146 4.194 4.340 -0.001 0.000 0.237 147 R C 2.447 178.604 176.300 -0.238 0.000 1.137 147 R CA 1.342 57.327 56.100 -0.191 0.000 0.951 147 R CB -0.634 29.483 30.300 -0.305 0.000 0.851 147 R HN 0.257 nan 8.270 nan 0.000 0.434 148 I N 0.725 121.091 120.570 -0.340 0.000 2.202 148 I HA -0.143 4.026 4.170 -0.001 0.000 0.242 148 I C 2.697 178.470 176.117 -0.575 0.000 1.091 148 I CA 1.419 62.452 61.300 -0.444 0.000 1.368 148 I CB -0.875 36.761 38.000 -0.606 0.000 1.058 148 I HN 0.289 nan 8.210 nan 0.000 0.410 149 G N 0.342 108.871 108.800 -0.453 0.000 2.469 149 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 149 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 149 G C 1.767 176.590 174.900 -0.127 0.000 1.150 149 G CA 1.228 46.204 45.100 -0.205 0.000 0.763 149 G HN 0.373 nan 8.290 nan 0.000 0.561 150 S N 0.376 116.010 115.700 -0.109 0.000 2.356 150 S HA -0.072 4.397 4.470 -0.001 0.000 0.223 150 S C 2.125 176.666 174.600 -0.098 0.000 1.032 150 S CA 1.323 59.473 58.200 -0.083 0.000 1.005 150 S CB -0.262 62.894 63.200 -0.072 0.000 0.867 150 S HN 0.575 nan 8.310 nan 0.000 0.449 151 E N 0.166 120.287 120.200 -0.132 0.000 2.070 151 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 151 E C 2.197 178.723 176.600 -0.123 0.000 1.004 151 E CA 1.521 57.850 56.400 -0.117 0.000 0.805 151 E CB -0.280 29.349 29.700 -0.117 0.000 0.744 151 E HN 0.493 nan 8.360 nan 0.000 0.451 152 C N 0.202 119.399 119.300 -0.171 0.000 2.446 152 C HA -0.044 4.416 4.460 -0.001 0.000 0.279 152 C C 2.807 177.768 174.990 -0.048 0.000 1.366 152 C CA 0.732 59.677 59.018 -0.121 0.000 1.763 152 C CB -0.865 26.791 27.740 -0.141 0.000 1.929 152 C HN 0.496 nan 8.230 nan 0.000 0.509 153 T N 1.278 115.805 114.554 -0.045 0.000 2.737 153 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 153 T C 2.182 176.866 174.700 -0.028 0.000 1.038 153 T CA 1.653 63.738 62.100 -0.024 0.000 1.144 153 T CB -0.348 68.505 68.868 -0.024 0.000 0.866 153 T HN 0.627 nan 8.240 nan 0.000 0.434 154 A N 1.766 124.563 122.820 -0.038 0.000 1.873 154 A HA -0.082 4.238 4.320 -0.001 0.000 0.215 154 A C 2.140 179.713 177.584 -0.018 0.000 1.186 154 A CA 1.141 53.160 52.037 -0.029 0.000 0.616 154 A CB -0.277 18.702 19.000 -0.034 0.000 0.823 154 A HN 0.312 nan 8.150 nan 0.000 0.442 155 E N -0.370 119.815 120.200 -0.025 0.000 2.502 155 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 155 E C -0.329 176.287 176.600 0.027 0.000 1.062 155 E CA 0.491 56.885 56.400 -0.009 0.000 0.867 155 E CB -0.264 29.413 29.700 -0.037 0.000 0.888 155 E HN 0.502 nan 8.360 nan 0.000 0.510 156 D N 0.443 120.858 120.400 0.025 0.000 2.699 156 D HA -0.203 4.437 4.640 -0.001 0.000 0.239 156 D C -0.748 175.628 176.300 0.126 0.000 1.136 156 D CA 0.431 54.471 54.000 0.067 0.000 0.668 156 D CB -1.244 39.603 40.800 0.078 0.000 1.060 156 D HN 0.312 nan 8.370 nan 0.000 0.429 157 I N -0.631 119.959 120.570 0.033 0.000 2.647 157 I HA 0.446 4.616 4.170 -0.001 0.000 0.295 157 I C -2.370 173.747 176.117 -0.001 0.000 1.078 157 I CA -2.522 58.731 61.300 -0.078 0.000 1.048 157 I CB 2.130 39.959 38.000 -0.286 0.000 1.239 157 I HN -0.262 nan 8.210 nan 0.000 0.421 158 P HA -0.013 nan 4.420 nan 0.000 0.264 158 P C -1.213 176.257 177.300 0.283 0.000 1.193 158 P CA 0.264 63.450 63.100 0.143 0.000 0.763 158 P CB 0.055 31.879 31.700 0.207 0.000 0.810 159 F N 5.440 125.434 119.950 0.074 0.000 2.361 159 F HA 0.456 4.983 4.527 -0.001 0.000 0.364 159 F C -1.121 174.748 175.800 0.116 0.000 1.120 159 F CA -1.775 56.293 58.000 0.113 0.000 1.102 159 F CB -0.213 38.821 39.000 0.056 0.000 1.183 159 F HN 0.150 nan 8.300 nan 0.000 0.476 160 F N 7.501 127.451 119.950 -0.001 0.000 2.361 160 F HA 0.366 4.893 4.527 -0.001 0.000 0.364 160 F C -0.447 175.152 175.800 -0.335 0.000 1.120 160 F CA -1.020 56.872 58.000 -0.181 0.000 1.102 160 F CB 1.249 40.223 39.000 -0.044 0.000 1.183 160 F HN 0.299 nan 8.300 nan 0.000 0.476 161 L N 4.996 125.933 121.223 -0.476 0.000 2.257 161 L HA 0.326 4.665 4.340 -0.001 0.000 0.290 161 L C -0.133 176.629 176.870 -0.180 0.000 1.044 161 L CA -0.219 54.371 54.840 -0.417 0.000 0.810 161 L CB 0.991 42.646 42.059 -0.672 0.000 1.193 161 L HN 0.547 nan 8.230 nan 0.000 0.425 162 E N 5.415 125.570 120.200 -0.076 0.000 2.167 162 E HA 0.352 4.702 4.350 -0.001 0.000 0.284 162 E C -1.452 175.058 176.600 -0.149 0.000 1.016 162 E CA -0.485 55.868 56.400 -0.079 0.000 0.817 162 E CB 0.747 30.411 29.700 -0.060 0.000 1.080 162 E HN 0.693 nan 8.360 nan 0.000 0.397 163 L N 6.187 127.330 121.223 -0.134 0.000 2.280 163 L HA 0.368 4.707 4.340 -0.001 0.000 0.287 163 L C -0.520 176.300 176.870 -0.084 0.000 1.023 163 L CA -0.602 54.158 54.840 -0.134 0.000 0.819 163 L CB 1.008 42.997 42.059 -0.117 0.000 1.212 163 L HN 0.497 nan 8.230 nan 0.000 0.420 164 L N 3.466 124.611 121.223 -0.130 0.000 2.276 164 L HA 0.357 4.697 4.340 -0.001 0.000 0.286 164 L C 0.502 177.459 176.870 0.144 0.000 1.024 164 L CA -0.387 54.411 54.840 -0.069 0.000 0.826 164 L CB 1.751 43.628 42.059 -0.303 0.000 1.211 164 L HN 0.673 nan 8.230 nan 0.000 0.422 165 S N 3.346 119.163 115.700 0.195 0.000 2.585 165 S HA 0.474 4.944 4.470 -0.001 0.000 0.273 165 S C -0.614 174.230 174.600 0.406 0.000 1.339 165 S CA -0.280 58.095 58.200 0.292 0.000 1.028 165 S CB 0.976 64.329 63.200 0.255 0.000 0.906 165 S HN 0.552 nan 8.310 nan 0.000 0.528 166 Y N -1.376 119.031 120.300 0.179 0.000 2.725 166 Y HA 0.663 5.212 4.550 -0.001 0.000 0.333 166 Y C -1.684 174.330 175.900 0.190 0.000 1.242 166 Y CA -1.230 56.932 58.100 0.103 0.000 1.059 166 Y CB 1.075 39.493 38.460 -0.071 0.000 1.306 166 Y HN 0.635 nan 8.280 nan 0.000 0.454 167 D N 0.938 121.406 120.400 0.113 0.000 2.498 167 D HA 0.216 4.856 4.640 -0.001 0.000 0.247 167 D C -0.031 176.256 176.300 -0.022 0.000 1.070 167 D CA -0.280 53.697 54.000 -0.038 0.000 0.842 167 D CB 2.296 43.193 40.800 0.162 0.000 1.361 167 D HN 0.900 nan 8.370 nan 0.000 0.484 168 E N 1.754 121.871 120.200 -0.138 0.000 2.118 168 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 168 E C 1.450 178.082 176.600 0.054 0.000 0.992 168 E CA 1.092 57.501 56.400 0.015 0.000 0.804 168 E CB 0.360 30.037 29.700 -0.038 0.000 0.741 168 E HN 0.366 nan 8.360 nan 0.000 0.458 169 R N 0.013 120.532 120.500 0.031 0.000 2.223 169 R HA 0.176 4.515 4.340 -0.001 0.000 0.198 169 R C 0.587 176.915 176.300 0.047 0.000 0.984 169 R CA 0.232 56.351 56.100 0.032 0.000 1.018 169 R CB 0.385 30.693 30.300 0.014 0.000 0.945 169 R HN 0.105 nan 8.270 nan 0.000 0.479 170 I N 0.916 121.530 120.570 0.073 0.000 2.306 170 I HA 0.072 4.242 4.170 -0.001 0.000 0.288 170 I C 1.062 177.210 176.117 0.053 0.000 1.036 170 I CA -0.120 61.226 61.300 0.077 0.000 1.221 170 I CB 1.865 39.950 38.000 0.142 0.000 1.385 170 I HN -0.018 nan 8.210 nan 0.000 0.472 171 S N 3.163 118.885 115.700 0.036 0.000 2.359 171 S HA -0.183 4.286 4.470 -0.001 0.000 0.224 171 S C 0.703 175.300 174.600 -0.005 0.000 1.035 171 S CA 1.490 59.704 58.200 0.023 0.000 1.018 171 S CB -0.114 63.098 63.200 0.020 0.000 0.876 171 S HN 0.715 nan 8.310 nan 0.000 0.448 172 D N 0.016 120.409 120.400 -0.011 0.000 2.392 172 D HA 0.318 4.958 4.640 -0.001 0.000 0.228 172 D C 0.262 176.509 176.300 -0.089 0.000 1.074 172 D CA -0.305 53.679 54.000 -0.027 0.000 0.838 172 D CB 0.556 41.364 40.800 0.013 0.000 1.067 172 D HN -0.097 nan 8.370 nan 0.000 0.511 173 N N 2.401 120.981 118.700 -0.200 0.000 2.443 173 N HA -0.071 4.669 4.740 -0.001 0.000 0.184 173 N C 0.798 176.272 175.510 -0.059 0.000 1.037 173 N CA 0.591 53.394 53.050 -0.412 0.000 0.896 173 N CB 0.133 38.389 38.487 -0.384 0.000 0.959 173 N HN 0.402 nan 8.380 nan 0.000 0.442 174 N N -0.382 118.344 118.700 0.044 0.000 2.353 174 N HA -0.003 4.737 4.740 -0.001 0.000 0.185 174 N C 0.069 175.732 175.510 0.255 0.000 1.098 174 N CA 0.072 53.218 53.050 0.160 0.000 0.872 174 N CB 0.113 38.666 38.487 0.109 0.000 0.970 174 N HN 0.209 nan 8.380 nan 0.000 0.467 175 S N 0.128 115.927 115.700 0.165 0.000 2.584 175 S HA 0.349 4.818 4.470 -0.001 0.000 0.270 175 S C 1.469 176.042 174.600 -0.046 0.000 1.346 175 S CA -0.188 58.078 58.200 0.110 0.000 1.018 175 S CB 1.608 64.845 63.200 0.061 0.000 0.899 175 S HN 0.186 nan 8.310 nan 0.000 0.542 176 A N 2.080 124.747 122.820 -0.256 0.000 1.930 176 A HA 0.208 4.527 4.320 -0.001 0.000 0.217 176 A C 2.397 179.663 177.584 -0.529 0.000 1.175 176 A CA 1.550 53.163 52.037 -0.708 0.000 0.627 176 A CB -1.617 17.068 19.000 -0.526 0.000 0.815 176 A HN 1.365 nan 8.150 nan 0.000 0.443 177 A N -1.515 121.146 122.820 -0.265 0.000 1.902 177 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 177 A C 2.138 179.642 177.584 -0.133 0.000 1.181 177 A CA 1.679 53.601 52.037 -0.191 0.000 0.623 177 A CB -0.755 18.195 19.000 -0.083 0.000 0.818 177 A HN 0.688 nan 8.150 nan 0.000 0.443 178 Y N 0.392 120.608 120.300 -0.140 0.000 2.263 178 Y HA 0.013 4.563 4.550 -0.001 0.000 0.292 178 Y C 2.658 178.517 175.900 -0.067 0.000 1.130 178 Y CA 0.916 58.974 58.100 -0.070 0.000 1.179 178 Y CB -0.438 38.017 38.460 -0.008 0.000 0.998 178 Y HN 0.317 nan 8.280 nan 0.000 0.532 179 A N 0.586 123.354 122.820 -0.087 0.000 1.917 179 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 179 A C 2.194 179.704 177.584 -0.124 0.000 1.182 179 A CA 2.139 54.140 52.037 -0.060 0.000 0.633 179 A CB -0.581 18.315 19.000 -0.174 0.000 0.819 179 A HN 0.520 nan 8.150 nan 0.000 0.448 180 K N -0.566 119.649 120.400 -0.309 0.000 2.209 180 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 180 K C 1.565 178.080 176.600 -0.142 0.000 1.048 180 K CA 1.250 57.394 56.287 -0.239 0.000 0.940 180 K CB -0.289 32.029 32.500 -0.303 0.000 0.729 180 K HN 0.523 nan 8.250 nan 0.000 0.451 181 L N 0.381 121.450 121.223 -0.256 0.000 2.477 181 L HA 0.024 4.363 4.340 -0.001 0.000 0.220 181 L C 2.371 179.067 176.870 -0.290 0.000 1.106 181 L CA 0.246 54.929 54.840 -0.262 0.000 0.851 181 L CB -0.201 41.652 42.059 -0.343 0.000 0.994 181 L HN 0.086 nan 8.230 nan 0.000 0.462 182 K N 1.126 121.295 120.400 -0.385 0.000 2.020 182 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 182 K C -0.461 176.070 176.600 -0.114 0.000 1.050 182 K CA 1.795 57.914 56.287 -0.281 0.000 0.929 182 K CB -0.763 31.683 32.500 -0.090 0.000 0.714 182 K HN 0.148 nan 8.250 nan 0.000 0.443 183 P HA -0.188 nan 4.420 nan 0.000 0.215 183 P C 0.943 178.226 177.300 -0.029 0.000 1.157 183 P CA 1.560 64.614 63.100 -0.077 0.000 0.874 183 P CB -0.116 31.551 31.700 -0.055 0.000 0.790 184 H N 0.474 119.495 119.070 -0.082 0.000 2.319 184 H HA -0.115 4.441 4.556 -0.001 0.000 0.299 184 H C 1.784 177.083 175.328 -0.048 0.000 1.092 184 H CA 1.954 57.964 56.048 -0.063 0.000 1.302 184 H CB -0.273 29.447 29.762 -0.070 0.000 1.373 184 H HN -0.133 nan 8.280 nan 0.000 0.497 185 K N -0.065 120.207 120.400 -0.213 0.000 2.025 185 K HA -0.054 4.265 4.320 -0.001 0.000 0.207 185 K C 2.418 178.964 176.600 -0.090 0.000 1.049 185 K CA 1.178 57.349 56.287 -0.193 0.000 0.933 185 K CB -0.587 31.881 32.500 -0.053 0.000 0.714 185 K HN 0.250 nan 8.250 nan 0.000 0.438 186 V N 2.720 122.600 119.914 -0.057 0.000 2.307 186 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 186 V C 1.935 177.989 176.094 -0.067 0.000 1.045 186 V CA 1.689 63.969 62.300 -0.032 0.000 1.024 186 V CB -0.501 31.297 31.823 -0.041 0.000 0.651 186 V HN 0.295 nan 8.190 nan 0.000 0.449 187 N N 0.921 119.565 118.700 -0.093 0.000 2.171 187 N HA -0.085 4.655 4.740 -0.001 0.000 0.184 187 N C 1.910 177.371 175.510 -0.082 0.000 1.021 187 N CA 1.530 54.526 53.050 -0.091 0.000 0.854 187 N CB -0.775 37.669 38.487 -0.072 0.000 0.994 187 N HN 0.495 nan 8.380 nan 0.000 0.426 188 G N 0.723 109.449 108.800 -0.124 0.000 2.440 188 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 188 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 188 G C 1.657 176.532 174.900 -0.041 0.000 1.154 188 G CA 1.191 46.221 45.100 -0.118 0.000 0.767 188 G HN 0.451 nan 8.290 nan 0.000 0.552 189 A N 0.626 123.451 122.820 0.008 0.000 1.873 189 A HA 0.070 4.389 4.320 -0.001 0.000 0.215 189 A C 2.469 180.067 177.584 0.025 0.000 1.186 189 A CA 1.731 53.814 52.037 0.077 0.000 0.616 189 A CB -0.380 18.725 19.000 0.174 0.000 0.823 189 A HN 0.363 nan 8.150 nan 0.000 0.442 190 M N -0.748 118.840 119.600 -0.020 0.000 2.082 190 M HA -0.174 4.305 4.480 -0.001 0.000 0.258 190 M C 2.550 178.825 176.300 -0.041 0.000 1.069 190 M CA 1.911 57.181 55.300 -0.050 0.000 1.102 190 M CB -0.390 32.141 32.600 -0.115 0.000 1.336 190 M HN 0.516 nan 8.290 nan 0.000 0.404 191 S N 0.007 115.679 115.700 -0.047 0.000 2.368 191 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 191 S C 1.803 176.369 174.600 -0.057 0.000 1.030 191 S CA 1.195 59.377 58.200 -0.030 0.000 0.999 191 S CB -0.198 62.989 63.200 -0.021 0.000 0.844 191 S HN 0.278 nan 8.310 nan 0.000 0.459 192 V N 0.627 120.450 119.914 -0.152 0.000 2.295 192 V HA -0.085 4.035 4.120 -0.001 0.000 0.246 192 V C 1.622 177.425 176.094 -0.486 0.000 1.049 192 V CA 1.639 63.729 62.300 -0.349 0.000 1.024 192 V CB -0.730 30.737 31.823 -0.593 0.000 0.648 192 V HN 0.551 nan 8.190 nan 0.000 0.447 193 F N -0.209 119.565 119.950 -0.293 0.000 2.693 193 F HA 0.151 4.678 4.527 -0.001 0.000 0.303 193 F C 2.016 177.781 175.800 -0.057 0.000 1.143 193 F CA 0.240 58.010 58.000 -0.384 0.000 1.389 193 F CB -0.277 38.383 39.000 -0.566 0.000 1.060 193 F HN -0.012 nan 8.300 nan 0.000 0.535 194 S N -1.646 114.124 115.700 0.116 0.000 2.524 194 S HA -0.062 4.408 4.470 -0.001 0.000 0.216 194 S C 0.648 175.400 174.600 0.253 0.000 0.987 194 S CA -0.134 58.143 58.200 0.129 0.000 0.909 194 S CB -0.173 63.080 63.200 0.088 0.000 0.781 194 S HN 0.281 nan 8.310 nan 0.000 0.521 195 D N 2.066 122.641 120.400 0.292 0.000 2.455 195 D HA 0.014 4.653 4.640 -0.001 0.000 0.241 195 D C 1.002 177.412 176.300 0.183 0.000 1.138 195 D CA 0.244 54.375 54.000 0.219 0.000 0.877 195 D CB 0.731 41.626 40.800 0.158 0.000 1.187 195 D HN 0.040 nan 8.370 nan 0.000 0.451 196 K N 3.289 123.748 120.400 0.098 0.000 2.160 196 K HA -0.232 4.087 4.320 -0.001 0.000 0.206 196 K C 2.148 178.743 176.600 -0.008 0.000 1.047 196 K CA 1.476 57.805 56.287 0.070 0.000 0.930 196 K CB 0.053 32.579 32.500 0.042 0.000 0.720 196 K HN 0.477 nan 8.250 nan 0.000 0.450 197 R N -0.433 119.967 120.500 -0.167 0.000 2.170 197 R HA -0.168 4.172 4.340 -0.001 0.000 0.242 197 R C 1.333 177.435 176.300 -0.330 0.000 1.145 197 R CA 1.764 57.663 56.100 -0.334 0.000 0.984 197 R CB -0.567 29.405 30.300 -0.547 0.000 0.869 197 R HN 0.151 nan 8.270 nan 0.000 0.455 198 F N 0.789 120.811 119.950 0.120 0.000 2.743 198 F HA 0.339 4.865 4.527 -0.001 0.000 0.297 198 F C 1.767 177.719 175.800 0.252 0.000 1.131 198 F CA 0.594 58.715 58.000 0.203 0.000 1.426 198 F CB 0.011 39.185 39.000 0.289 0.000 1.116 198 F HN 0.321 nan 8.300 nan 0.000 0.583 199 G N 0.986 109.961 108.800 0.292 0.000 2.203 199 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.263 199 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.263 199 G C 0.156 175.268 174.900 0.352 0.000 1.012 199 G CA 0.232 45.488 45.100 0.261 0.000 0.749 199 G HN 0.191 nan 8.290 nan 0.000 0.512 200 V N 0.538 120.600 119.914 0.247 0.000 2.572 200 V HA 0.210 4.329 4.120 -0.001 0.000 0.291 200 V C 1.158 177.208 176.094 -0.073 0.000 1.039 200 V CA 0.454 62.736 62.300 -0.031 0.000 1.055 200 V CB 1.388 33.098 31.823 -0.190 0.000 0.969 200 V HN 0.329 nan 8.190 nan 0.000 0.482 201 D N 2.488 122.791 120.400 -0.162 0.000 2.338 201 D HA 0.133 4.773 4.640 -0.001 0.000 0.224 201 D C 0.049 176.106 176.300 -0.404 0.000 0.967 201 D CA 1.018 54.884 54.000 -0.223 0.000 0.896 201 D CB 1.142 41.830 40.800 -0.187 0.000 1.028 201 D HN 0.377 nan 8.370 nan 0.000 0.493 202 V N 1.737 121.278 119.914 -0.621 0.000 2.686 202 V HA 0.306 4.425 4.120 -0.001 0.000 0.306 202 V C -0.400 175.376 176.094 -0.531 0.000 1.065 202 V CA -0.746 61.132 62.300 -0.703 0.000 0.894 202 V CB 2.772 33.816 31.823 -1.297 0.000 1.004 202 V HN -0.043 nan 8.190 nan 0.000 0.424 203 L N 3.959 125.017 121.223 -0.276 0.000 2.312 203 L HA 0.555 4.895 4.340 -0.001 0.000 0.281 203 L C 0.154 177.004 176.870 -0.033 0.000 1.070 203 L CA -0.222 54.523 54.840 -0.157 0.000 0.805 203 L CB 1.178 43.180 42.059 -0.096 0.000 1.174 203 L HN 0.591 nan 8.230 nan 0.000 0.434 204 K N 4.152 124.554 120.400 0.003 0.000 2.367 204 K HA 0.612 4.932 4.320 -0.001 0.000 0.263 204 K C -1.151 175.491 176.600 0.071 0.000 1.000 204 K CA -0.538 55.807 56.287 0.096 0.000 0.891 204 K CB 1.293 33.879 32.500 0.143 0.000 1.117 204 K HN 0.468 nan 8.250 nan 0.000 0.443 205 V N 0.057 120.055 119.914 0.139 0.000 3.102 205 V HA 0.525 4.644 4.120 -0.001 0.000 0.312 205 V C -0.579 175.653 176.094 0.230 0.000 1.135 205 V CA -1.151 61.227 62.300 0.130 0.000 1.022 205 V CB 1.660 33.531 31.823 0.081 0.000 1.056 205 V HN 0.778 nan 8.190 nan 0.000 0.436 206 E N 1.019 121.308 120.200 0.148 0.000 2.374 206 E HA 0.471 4.821 4.350 -0.001 0.000 0.260 206 E C -0.092 176.575 176.600 0.111 0.000 1.101 206 E CA -0.601 55.874 56.400 0.125 0.000 0.907 206 E CB 1.643 31.383 29.700 0.067 0.000 1.014 206 E HN 0.901 nan 8.360 nan 0.000 0.427 207 V N 0.132 120.009 119.914 -0.061 0.000 2.843 207 V HA 0.045 4.164 4.120 -0.001 0.000 0.305 207 V C -1.689 174.226 176.094 -0.298 0.000 1.065 207 V CA -1.071 61.051 62.300 -0.297 0.000 1.116 207 V CB 0.453 32.063 31.823 -0.354 0.000 0.968 207 V HN 0.676 nan 8.190 nan 0.000 0.487 208 P HA 0.061 nan 4.420 nan 0.000 0.236 208 P C 0.335 177.425 177.300 -0.350 0.000 1.177 208 P CA 0.822 63.689 63.100 -0.390 0.000 0.773 208 P CB -0.012 31.409 31.700 -0.466 0.000 0.878 209 V N -3.232 116.418 119.914 -0.439 0.000 3.019 209 V HA 0.600 4.719 4.120 -0.001 0.000 0.317 209 V C -0.206 175.839 176.094 -0.082 0.000 1.094 209 V CA -1.462 60.634 62.300 -0.340 0.000 1.000 209 V CB 1.540 32.932 31.823 -0.717 0.000 1.060 209 V HN -0.211 nan 8.190 nan 0.000 0.443 210 N N 2.959 121.760 118.700 0.168 0.000 2.437 210 N HA 0.266 5.005 4.740 -0.001 0.000 0.243 210 N C 0.808 176.432 175.510 0.191 0.000 1.041 210 N CA -0.502 52.683 53.050 0.224 0.000 0.940 210 N CB 1.106 39.838 38.487 0.408 0.000 1.133 210 N HN 0.761 nan 8.380 nan 0.000 0.506 211 M N 2.079 121.668 119.600 -0.018 0.000 2.267 211 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 211 M C 1.626 177.896 176.300 -0.051 0.000 1.063 211 M CA 0.813 56.011 55.300 -0.169 0.000 1.090 211 M CB -1.286 31.093 32.600 -0.367 0.000 1.392 211 M HN 0.650 nan 8.290 nan 0.000 0.422 212 A N -1.282 121.505 122.820 -0.056 0.000 2.178 212 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 212 A C 0.855 178.231 177.584 -0.347 0.000 1.157 212 A CA 1.048 52.957 52.037 -0.213 0.000 0.689 212 A CB -0.703 18.083 19.000 -0.357 0.000 0.787 212 A HN 0.553 nan 8.150 nan 0.000 0.465 213 Y N -1.366 119.029 120.300 0.159 0.000 2.716 213 Y HA 0.391 4.940 4.550 -0.001 0.000 0.260 213 Y C -0.060 175.975 175.900 0.225 0.000 1.141 213 Y CA -0.615 57.575 58.100 0.151 0.000 1.168 213 Y CB 0.441 38.988 38.460 0.145 0.000 1.189 213 Y HN -0.036 nan 8.280 nan 0.000 0.549 214 V N 0.796 120.913 119.914 0.337 0.000 2.483 214 V HA 0.135 4.254 4.120 -0.001 0.000 0.295 214 V C 0.301 176.575 176.094 0.300 0.000 1.035 214 V CA -1.470 61.036 62.300 0.343 0.000 0.896 214 V CB 1.869 33.761 31.823 0.115 0.000 0.986 214 V HN 0.242 nan 8.190 nan 0.000 0.447 215 E N 2.942 123.292 120.200 0.249 0.000 2.652 215 E HA 0.137 4.487 4.350 -0.001 0.000 0.255 215 E C 1.179 177.871 176.600 0.153 0.000 0.952 215 E CA 1.161 57.663 56.400 0.170 0.000 0.947 215 E CB 0.145 29.937 29.700 0.154 0.000 0.912 215 E HN 1.109 nan 8.360 nan 0.000 0.489 216 G N 3.821 112.615 108.800 -0.009 0.000 2.176 216 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.232 216 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.232 216 G C 0.276 174.808 174.900 -0.614 0.000 0.986 216 G CA 0.193 45.118 45.100 -0.292 0.000 0.643 216 G HN 0.567 nan 8.290 nan 0.000 0.522 217 F N 0.602 120.530 119.950 -0.036 0.000 2.838 217 F HA 0.530 5.057 4.527 -0.001 0.000 0.329 217 F C 0.848 176.615 175.800 -0.055 0.000 1.116 217 F CA 0.505 58.474 58.000 -0.052 0.000 1.155 217 F CB 1.563 40.514 39.000 -0.082 0.000 1.106 217 F HN 0.234 nan 8.300 nan 0.000 0.538 218 T N -1.062 113.530 114.554 0.063 0.000 2.894 218 T HA 0.297 4.647 4.350 -0.001 0.000 0.309 218 T C 0.091 174.785 174.700 -0.010 0.000 1.208 218 T CA -0.147 61.959 62.100 0.011 0.000 1.016 218 T CB 2.001 70.862 68.868 -0.013 0.000 1.192 218 T HN 0.056 nan 8.240 nan 0.000 0.491 219 E N 1.244 121.432 120.200 -0.020 0.000 2.452 219 E HA 0.358 4.707 4.350 -0.001 0.000 0.197 219 E C 0.979 177.571 176.600 -0.014 0.000 1.022 219 E CA 0.534 56.923 56.400 -0.018 0.000 0.890 219 E CB 0.162 29.851 29.700 -0.018 0.000 0.918 219 E HN 0.724 nan 8.360 nan 0.000 0.496 220 G N -0.500 108.291 108.800 -0.014 0.000 3.175 220 G HA2 0.199 4.158 3.960 -0.001 0.000 0.153 220 G HA3 0.199 4.158 3.960 -0.001 0.000 0.153 220 G C -0.804 174.096 174.900 -0.001 0.000 1.216 220 G CA -0.664 44.435 45.100 -0.003 0.000 0.943 220 G HN 0.103 nan 8.290 nan 0.000 0.611 221 E N -0.559 119.654 120.200 0.022 0.000 2.480 221 E HA 0.275 4.625 4.350 -0.001 0.000 0.258 221 E C -0.715 175.838 176.600 -0.078 0.000 0.984 221 E CA -0.022 56.348 56.400 -0.050 0.000 0.930 221 E CB 0.734 30.435 29.700 0.000 0.000 0.936 221 E HN 0.037 nan 8.360 nan 0.000 0.466 222 V N 6.177 125.973 119.914 -0.197 0.000 2.313 222 V HA 0.089 4.208 4.120 -0.001 0.000 0.278 222 V C 0.408 176.340 176.094 -0.271 0.000 1.017 222 V CA -0.529 61.702 62.300 -0.116 0.000 0.823 222 V CB 1.019 32.831 31.823 -0.018 0.000 1.010 222 V HN 0.767 nan 8.190 nan 0.000 0.443 223 H N 3.867 122.895 119.070 -0.069 0.000 2.592 223 H HA 0.227 4.782 4.556 -0.001 0.000 0.265 223 H C -0.577 174.499 175.328 -0.419 0.000 0.955 223 H CA 0.585 56.435 56.048 -0.331 0.000 1.175 223 H CB 0.560 29.980 29.762 -0.570 0.000 1.433 223 H HN 0.629 nan 8.280 nan 0.000 0.537 224 Y N 0.158 120.556 120.300 0.163 0.000 2.457 224 Y HA 0.294 4.843 4.550 -0.001 0.000 0.343 224 Y C 0.502 176.475 175.900 0.122 0.000 0.994 224 Y CA -1.358 56.818 58.100 0.127 0.000 1.031 224 Y CB 1.138 39.671 38.460 0.122 0.000 1.246 224 Y HN -0.128 nan 8.280 nan 0.000 0.449 225 S N 1.353 117.216 115.700 0.271 0.000 2.589 225 S HA 0.020 4.490 4.470 -0.001 0.000 0.265 225 S C 0.902 175.665 174.600 0.272 0.000 1.342 225 S CA -0.487 57.844 58.200 0.219 0.000 1.005 225 S CB 0.936 64.235 63.200 0.165 0.000 0.909 225 S HN 0.841 nan 8.310 nan 0.000 0.555 226 Q N 0.960 120.923 119.800 0.272 0.000 2.096 226 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 226 Q C 2.613 178.829 176.000 0.360 0.000 0.982 226 Q CA 1.801 57.842 55.803 0.396 0.000 0.850 226 Q CB -0.865 28.099 28.738 0.378 0.000 0.901 226 Q HN 0.947 nan 8.270 nan 0.000 0.422 227 A N 1.278 124.235 122.820 0.227 0.000 1.940 227 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 227 A C 1.882 179.574 177.584 0.180 0.000 1.176 227 A CA 1.630 53.769 52.037 0.169 0.000 0.631 227 A CB -0.430 18.642 19.000 0.119 0.000 0.814 227 A HN 0.375 nan 8.150 nan 0.000 0.446 228 E N -0.470 119.850 120.200 0.200 0.000 2.106 228 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 228 E C 2.274 178.973 176.600 0.165 0.000 0.984 228 E CA 0.842 57.357 56.400 0.191 0.000 0.806 228 E CB -0.232 29.613 29.700 0.243 0.000 0.750 228 E HN 0.630 nan 8.360 nan 0.000 0.458 229 A N 0.975 123.918 122.820 0.206 0.000 1.898 229 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 229 A C 2.135 179.985 177.584 0.444 0.000 1.181 229 A CA 0.833 52.976 52.037 0.177 0.000 0.620 229 A CB -0.489 18.625 19.000 0.191 0.000 0.819 229 A HN 0.130 nan 8.150 nan 0.000 0.442 230 I N -0.491 120.339 120.570 0.433 0.000 2.163 230 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 230 I C 2.552 178.809 176.117 0.233 0.000 1.085 230 I CA 1.916 63.377 61.300 0.269 0.000 1.347 230 I CB -0.175 37.872 38.000 0.079 0.000 1.044 230 I HN 0.231 nan 8.210 nan 0.000 0.408 231 K N 1.512 122.013 120.400 0.167 0.000 2.103 231 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 231 K C 1.965 178.624 176.600 0.099 0.000 1.048 231 K CA 1.881 58.239 56.287 0.119 0.000 0.930 231 K CB -0.499 32.059 32.500 0.096 0.000 0.716 231 K HN 0.332 nan 8.250 nan 0.000 0.444 232 A N -0.782 122.077 122.820 0.065 0.000 1.969 232 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 232 A C 2.051 179.584 177.584 -0.085 0.000 1.169 232 A CA 1.178 53.180 52.037 -0.058 0.000 0.635 232 A CB -0.678 18.193 19.000 -0.216 0.000 0.810 232 A HN 0.323 nan 8.150 nan 0.000 0.445 233 F N 0.051 120.032 119.950 0.051 0.000 2.163 233 F HA -0.119 4.407 4.527 -0.001 0.000 0.297 233 F C 2.725 178.587 175.800 0.103 0.000 1.094 233 F CA 1.716 59.775 58.000 0.098 0.000 1.290 233 F CB -0.373 38.710 39.000 0.137 0.000 1.017 233 F HN 0.257 nan 8.300 nan 0.000 0.483 234 Q N -0.016 119.940 119.800 0.260 0.000 2.124 234 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 234 Q C 1.622 177.691 176.000 0.114 0.000 0.977 234 Q CA 1.569 57.473 55.803 0.168 0.000 0.850 234 Q CB -0.274 28.538 28.738 0.124 0.000 0.901 234 Q HN 0.340 nan 8.270 nan 0.000 0.429 235 D N 0.382 120.829 120.400 0.079 0.000 2.144 235 D HA -0.177 4.462 4.640 -0.001 0.000 0.199 235 D C 1.785 178.090 176.300 0.009 0.000 0.984 235 D CA 1.016 55.039 54.000 0.037 0.000 0.834 235 D CB -0.111 40.699 40.800 0.017 0.000 0.955 235 D HN 0.286 nan 8.370 nan 0.000 0.465 236 Q N 0.418 120.216 119.800 -0.004 0.000 2.079 236 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 236 Q C 1.911 177.863 176.000 -0.081 0.000 0.974 236 Q CA 1.431 57.187 55.803 -0.079 0.000 0.840 236 Q CB 0.076 28.763 28.738 -0.084 0.000 0.898 236 Q HN -0.001 nan 8.270 nan 0.000 0.430 237 E N 0.179 120.430 120.200 0.085 0.000 2.110 237 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 237 E C 1.448 178.112 176.600 0.106 0.000 0.988 237 E CA 1.594 58.096 56.400 0.170 0.000 0.804 237 E CB -0.278 29.564 29.700 0.238 0.000 0.745 237 E HN 0.455 nan 8.360 nan 0.000 0.458 238 A N -0.061 122.802 122.820 0.072 0.000 2.169 238 A HA 0.312 4.632 4.320 -0.001 0.000 0.212 238 A C 2.196 179.804 177.584 0.039 0.000 1.153 238 A CA 0.998 53.072 52.037 0.061 0.000 0.756 238 A CB -0.392 18.642 19.000 0.056 0.000 0.813 238 A HN 0.324 nan 8.150 nan 0.000 0.471 239 A N -1.140 121.680 122.820 -0.000 0.000 2.066 239 A HA 0.290 4.610 4.320 -0.001 0.000 0.218 239 A C 1.253 178.833 177.584 -0.006 0.000 1.157 239 A CA 1.367 53.392 52.037 -0.020 0.000 0.670 239 A CB -0.223 18.736 19.000 -0.069 0.000 0.804 239 A HN 0.585 nan 8.150 nan 0.000 0.453 240 S N -2.733 112.968 115.700 0.003 0.000 2.638 240 S HA 0.473 4.943 4.470 -0.001 0.000 0.274 240 S C 0.396 175.055 174.600 0.099 0.000 1.157 240 S CA 0.006 58.221 58.200 0.026 0.000 0.826 240 S CB 0.707 63.860 63.200 -0.077 0.000 1.139 240 S HN 0.527 nan 8.310 nan 0.000 0.474 241 H N 1.766 120.869 119.070 0.054 0.000 2.740 241 H HA 0.427 4.982 4.556 -0.001 0.000 0.265 241 H C 0.193 175.569 175.328 0.079 0.000 0.978 241 H CA -0.231 55.858 56.048 0.069 0.000 1.198 241 H CB -0.279 29.515 29.762 0.053 0.000 1.467 241 H HN 0.307 nan 8.280 nan 0.000 0.511 242 L N 2.876 123.815 121.223 -0.473 0.000 2.452 242 L HA 0.242 4.582 4.340 -0.001 0.000 0.267 242 L C -2.069 174.779 176.870 -0.037 0.000 1.188 242 L CA -1.907 52.747 54.840 -0.310 0.000 0.821 242 L CB 0.349 42.202 42.059 -0.343 0.000 1.102 242 L HN 0.012 nan 8.230 nan 0.000 0.470 243 P HA 0.103 nan 4.420 nan 0.000 0.269 243 P C -1.572 175.736 177.300 0.013 0.000 1.209 243 P CA 0.156 63.245 63.100 -0.018 0.000 0.776 243 P CB 0.314 31.982 31.700 -0.053 0.000 0.876 244 Y N 1.051 121.297 120.300 -0.090 0.000 2.524 244 Y HA 0.782 5.331 4.550 -0.001 0.000 0.347 244 Y C -0.626 175.223 175.900 -0.085 0.000 1.005 244 Y CA -1.675 56.356 58.100 -0.114 0.000 1.025 244 Y CB 1.205 39.594 38.460 -0.117 0.000 1.275 244 Y HN 0.301 nan 8.280 nan 0.000 0.460 245 I N -0.291 120.305 120.570 0.044 0.000 2.740 245 I HA 0.604 4.774 4.170 -0.001 0.000 0.303 245 I C -1.755 174.426 176.117 0.106 0.000 1.044 245 I CA -1.357 59.971 61.300 0.046 0.000 1.064 245 I CB 2.067 40.176 38.000 0.182 0.000 1.249 245 I HN 0.586 nan 8.210 nan 0.000 0.433 246 Y N 4.210 124.654 120.300 0.239 0.000 2.308 246 Y HA 0.531 5.080 4.550 -0.001 0.000 0.329 246 Y C 0.106 176.158 175.900 0.254 0.000 1.111 246 Y CA -0.947 57.290 58.100 0.228 0.000 1.179 246 Y CB 1.500 40.050 38.460 0.150 0.000 1.201 246 Y HN 0.517 nan 8.280 nan 0.000 0.483 247 L N 0.270 121.697 121.223 0.340 0.000 2.375 247 L HA 0.556 4.896 4.340 -0.001 0.000 0.271 247 L C 0.836 177.693 176.870 -0.021 0.000 1.107 247 L CA -0.146 54.773 54.840 0.132 0.000 0.806 247 L CB 1.189 43.291 42.059 0.072 0.000 1.146 247 L HN 0.571 nan 8.230 nan 0.000 0.447 248 S N 1.279 116.743 115.700 -0.393 0.000 2.528 248 S HA 0.436 4.905 4.470 -0.001 0.000 0.219 248 S C 1.222 175.584 174.600 -0.398 0.000 0.985 248 S CA 0.034 57.704 58.200 -0.884 0.000 0.914 248 S CB -0.489 61.856 63.200 -1.426 0.000 0.776 248 S HN 1.621 nan 8.310 nan 0.000 0.526 249 A N 1.457 124.147 122.820 -0.217 0.000 5.483 249 A HA -0.119 4.201 4.320 -0.001 0.000 0.309 249 A C 1.531 179.014 177.584 -0.167 0.000 1.898 249 A CA 1.041 53.001 52.037 -0.129 0.000 0.716 249 A CB -1.961 17.000 19.000 -0.065 0.000 1.309 249 A HN 1.436 nan 8.150 nan 0.000 0.380 250 G N -0.865 107.861 108.800 -0.123 0.000 3.233 250 G HA2 0.519 4.478 3.960 -0.001 0.000 0.234 250 G HA3 0.519 4.478 3.960 -0.001 0.000 0.234 250 G C 0.617 175.438 174.900 -0.132 0.000 1.137 250 G CA 1.376 46.398 45.100 -0.130 0.000 0.763 250 G HN 2.079 nan 8.290 nan 0.000 0.549 251 V N -0.106 119.727 119.914 -0.135 0.000 3.003 251 V HA 0.643 4.763 4.120 -0.001 0.000 0.305 251 V C 0.621 176.659 176.094 -0.094 0.000 1.078 251 V CA -0.592 61.658 62.300 -0.083 0.000 1.083 251 V CB 1.005 32.813 31.823 -0.025 0.000 1.039 251 V HN 0.270 nan 8.190 nan 0.000 0.481 252 S N 2.524 118.202 115.700 -0.035 0.000 2.600 252 S HA 0.517 4.987 4.470 -0.001 0.000 0.265 252 S C 1.409 176.020 174.600 0.019 0.000 1.325 252 S CA -0.085 58.101 58.200 -0.022 0.000 1.002 252 S CB 1.003 64.206 63.200 0.006 0.000 0.921 252 S HN 1.823 nan 8.310 nan 0.000 0.554 253 A N 1.311 124.141 122.820 0.016 0.000 1.917 253 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 253 A C 2.135 179.778 177.584 0.100 0.000 1.182 253 A CA 2.203 54.275 52.037 0.058 0.000 0.633 253 A CB -0.953 18.061 19.000 0.023 0.000 0.819 253 A HN 0.809 nan 8.150 nan 0.000 0.448 254 K N -0.711 119.735 120.400 0.077 0.000 2.031 254 K HA -0.007 4.313 4.320 -0.001 0.000 0.205 254 K C 1.779 178.450 176.600 0.119 0.000 1.049 254 K CA 1.212 57.552 56.287 0.088 0.000 0.939 254 K CB -0.624 31.916 32.500 0.066 0.000 0.717 254 K HN 0.308 nan 8.250 nan 0.000 0.438 255 L N 0.225 121.517 121.223 0.115 0.000 2.012 255 L HA -0.080 4.260 4.340 -0.001 0.000 0.210 255 L C 2.037 178.991 176.870 0.139 0.000 1.073 255 L CA 1.695 56.611 54.840 0.126 0.000 0.748 255 L CB -0.877 41.234 42.059 0.088 0.000 0.891 255 L HN 0.229 nan 8.230 nan 0.000 0.431 256 F N 0.398 120.331 119.950 -0.029 0.000 2.095 256 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 256 F C 2.571 178.348 175.800 -0.038 0.000 1.104 256 F CA 2.071 60.038 58.000 -0.056 0.000 1.232 256 F CB -0.613 38.353 39.000 -0.056 0.000 0.987 256 F HN 0.244 nan 8.300 nan 0.000 0.475 257 Q N -0.147 119.664 119.800 0.019 0.000 2.077 257 Q HA -0.256 4.084 4.340 -0.001 0.000 0.206 257 Q C 2.186 178.194 176.000 0.012 0.000 0.989 257 Q CA 2.282 58.048 55.803 -0.061 0.000 0.853 257 Q CB -0.343 28.428 28.738 0.055 0.000 0.907 257 Q HN 0.538 nan 8.270 nan 0.000 0.418 258 E N -0.541 119.746 120.200 0.145 0.000 2.106 258 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 258 E C 2.007 178.708 176.600 0.169 0.000 0.984 258 E CA 1.427 57.996 56.400 0.282 0.000 0.806 258 E CB 0.044 29.962 29.700 0.364 0.000 0.750 258 E HN 0.340 nan 8.360 nan 0.000 0.458 259 T N 1.693 116.214 114.554 -0.054 0.000 2.746 259 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 259 T C 1.959 176.501 174.700 -0.265 0.000 1.039 259 T CA 0.871 62.843 62.100 -0.213 0.000 1.142 259 T CB -0.193 68.525 68.868 -0.249 0.000 0.866 259 T HN 0.106 nan 8.240 nan 0.000 0.444 260 L N -0.677 120.317 121.223 -0.381 0.000 2.046 260 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 260 L C 2.470 179.267 176.870 -0.123 0.000 1.077 260 L CA 1.473 56.083 54.840 -0.384 0.000 0.747 260 L CB -0.695 41.095 42.059 -0.450 0.000 0.896 260 L HN 0.233 nan 8.230 nan 0.000 0.432 261 Y N -0.811 119.481 120.300 -0.014 0.000 2.145 261 Y HA -0.284 4.265 4.550 -0.001 0.000 0.286 261 Y C 2.453 178.360 175.900 0.012 0.000 1.145 261 Y CA 1.617 59.736 58.100 0.032 0.000 1.148 261 Y CB -0.748 37.747 38.460 0.058 0.000 0.981 261 Y HN -0.002 nan 8.280 nan 0.000 0.507 262 F N -0.057 119.912 119.950 0.031 0.000 2.095 262 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 262 F C 2.377 177.945 175.800 -0.386 0.000 1.104 262 F CA 1.413 59.341 58.000 -0.119 0.000 1.232 262 F CB -0.625 38.286 39.000 -0.149 0.000 0.987 262 F HN 0.000 nan 8.300 nan 0.000 0.475 263 A N 0.275 122.848 122.820 -0.412 0.000 1.865 263 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 263 A C 2.394 179.882 177.584 -0.160 0.000 1.191 263 A CA 2.153 53.776 52.037 -0.690 0.000 0.623 263 A CB -1.638 17.108 19.000 -0.424 0.000 0.826 263 A HN 0.490 nan 8.150 nan 0.000 0.444 264 A N -0.398 122.472 122.820 0.083 0.000 1.933 264 A HA 0.169 4.488 4.320 -0.001 0.000 0.218 264 A C 2.486 180.059 177.584 -0.019 0.000 1.175 264 A CA 2.111 54.215 52.037 0.111 0.000 0.628 264 A CB -0.971 18.104 19.000 0.125 0.000 0.814 264 A HN 1.121 nan 8.150 nan 0.000 0.444 265 A N -0.250 122.512 122.820 -0.096 0.000 1.969 265 A HA 0.212 4.532 4.320 -0.001 0.000 0.218 265 A C 2.393 179.852 177.584 -0.207 0.000 1.169 265 A CA 1.793 53.739 52.037 -0.152 0.000 0.635 265 A CB -0.817 18.060 19.000 -0.205 0.000 0.810 265 A HN 1.053 nan 8.150 nan 0.000 0.445 266 A N -1.915 120.724 122.820 -0.302 0.000 2.121 266 A HA 0.350 4.669 4.320 -0.001 0.000 0.218 266 A C 1.894 179.459 177.584 -0.032 0.000 1.154 266 A CA 1.576 53.489 52.037 -0.207 0.000 0.679 266 A CB -0.756 18.102 19.000 -0.237 0.000 0.795 266 A HN 1.875 nan 8.150 nan 0.000 0.458 267 G N -2.647 106.151 108.800 -0.003 0.000 2.163 267 G HA2 0.180 4.139 3.960 -0.001 0.000 0.213 267 G HA3 0.180 4.139 3.960 -0.001 0.000 0.213 267 G C 0.324 175.304 174.900 0.134 0.000 0.991 267 G CA 0.127 45.260 45.100 0.054 0.000 0.653 267 G HN 1.518 nan 8.290 nan 0.000 0.518 268 A N 0.004 122.953 122.820 0.215 0.000 2.488 268 A HA 0.627 4.946 4.320 -0.001 0.000 0.249 268 A C 0.578 178.340 177.584 0.295 0.000 1.083 268 A CA 0.570 52.844 52.037 0.394 0.000 0.768 268 A CB 0.266 19.650 19.000 0.639 0.000 1.017 268 A HN 0.477 nan 8.150 nan 0.000 0.496 269 Q N 1.875 121.800 119.800 0.207 0.000 2.788 269 Q HA 0.351 4.690 4.340 -0.001 0.000 0.285 269 Q C -1.155 174.627 176.000 -0.364 0.000 1.063 269 Q CA -0.187 55.570 55.803 -0.077 0.000 0.958 269 Q CB 0.451 29.168 28.738 -0.034 0.000 1.211 269 Q HN 0.741 nan 8.270 nan 0.000 0.478 270 F N -2.094 117.555 119.950 -0.503 0.000 2.385 270 F HA 0.464 4.990 4.527 -0.001 0.000 0.336 270 F C 0.804 176.349 175.800 -0.426 0.000 1.100 270 F CA -0.729 56.762 58.000 -0.849 0.000 1.116 270 F CB 1.131 39.618 39.000 -0.854 0.000 1.166 270 F HN -0.064 nan 8.300 nan 0.000 0.511 271 S N 1.761 117.287 115.700 -0.289 0.000 2.605 271 S HA 0.556 5.026 4.470 -0.001 0.000 0.217 271 S C 0.545 175.170 174.600 0.043 0.000 0.958 271 S CA 0.202 58.335 58.200 -0.111 0.000 0.919 271 S CB -0.527 62.718 63.200 0.075 0.000 0.780 271 S HN 1.291 nan 8.310 nan 0.000 0.507 272 G N 0.555 109.448 108.800 0.155 0.000 2.350 272 G HA2 0.319 4.278 3.960 -0.001 0.000 0.276 272 G HA3 0.319 4.278 3.960 -0.001 0.000 0.276 272 G C -1.504 173.597 174.900 0.335 0.000 1.313 272 G CA -0.197 45.058 45.100 0.258 0.000 0.903 272 G HN 0.765 nan 8.290 nan 0.000 0.490 273 V N -3.100 116.998 119.914 0.306 0.000 3.114 273 V HA 0.881 5.001 4.120 -0.001 0.000 0.308 273 V C -1.318 174.941 176.094 0.275 0.000 1.168 273 V CA -1.183 61.327 62.300 0.351 0.000 1.015 273 V CB 2.019 34.127 31.823 0.475 0.000 1.050 273 V HN 1.257 nan 8.190 nan 0.000 0.433 274 L N 3.144 124.514 121.223 0.245 0.000 2.384 274 L HA 0.603 4.943 4.340 -0.001 0.000 0.261 274 L C -0.384 176.544 176.870 0.096 0.000 1.024 274 L CA -0.310 54.626 54.840 0.160 0.000 0.899 274 L CB 0.298 42.439 42.059 0.136 0.000 1.243 274 L HN 1.071 nan 8.230 nan 0.000 0.449 275 C N 3.201 122.556 119.300 0.090 0.000 2.273 275 C HA 0.823 5.282 4.460 -0.001 0.000 0.328 275 C C 1.197 176.168 174.990 -0.032 0.000 1.275 275 C CA 0.155 59.145 59.018 -0.047 0.000 1.704 275 C CB 0.069 27.840 27.740 0.050 0.000 2.326 275 C HN 0.969 nan 8.230 nan 0.000 0.517 276 G N 3.960 112.669 108.800 -0.152 0.000 2.487 276 G HA2 0.168 4.127 3.960 -0.001 0.000 0.212 276 G HA3 0.168 4.127 3.960 -0.001 0.000 0.212 276 G C 1.375 175.769 174.900 -0.843 0.000 1.988 276 G CA -0.205 44.816 45.100 -0.133 0.000 0.724 276 G HN 0.682 nan 8.290 nan 0.000 0.755 277 R N 0.556 120.492 120.500 -0.939 0.000 2.119 277 R HA -0.172 4.167 4.340 -0.001 0.000 0.246 277 R C 2.854 178.682 176.300 -0.787 0.000 1.146 277 R CA 1.541 56.922 56.100 -1.199 0.000 0.962 277 R CB -0.563 29.334 30.300 -0.672 0.000 0.863 277 R HN 0.352 nan 8.270 nan 0.000 0.442 278 A N 0.151 122.669 122.820 -0.502 0.000 1.948 278 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 278 A C 2.160 179.627 177.584 -0.195 0.000 1.177 278 A CA 2.233 54.099 52.037 -0.285 0.000 0.636 278 A CB -0.630 18.234 19.000 -0.227 0.000 0.815 278 A HN 0.360 nan 8.150 nan 0.000 0.449 279 T N -1.195 113.218 114.554 -0.236 0.000 2.852 279 T HA -0.056 4.293 4.350 -0.001 0.000 0.256 279 T C 1.557 176.324 174.700 0.111 0.000 1.038 279 T CA 1.059 63.132 62.100 -0.044 0.000 1.141 279 T CB -0.268 68.618 68.868 0.031 0.000 0.869 279 T HN 0.944 nan 8.240 nan 0.000 0.439 280 W N 0.785 122.090 121.300 0.007 0.000 2.998 280 W HA 0.661 5.321 4.660 -0.001 0.000 0.336 280 W C 1.777 178.196 176.519 -0.166 0.000 1.112 280 W CA 0.130 57.462 57.345 -0.023 0.000 1.682 280 W CB -0.497 28.794 29.460 -0.282 0.000 1.065 280 W HN 0.193 nan 8.180 nan 0.000 0.570 281 A N 2.707 125.325 122.820 -0.336 0.000 1.927 281 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 281 A C 2.319 179.771 177.584 -0.221 0.000 1.185 281 A CA 2.818 54.683 52.037 -0.286 0.000 0.639 281 A CB -1.571 17.227 19.000 -0.336 0.000 0.820 281 A HN 0.384 nan 8.150 nan 0.000 0.451 282 G N -0.503 108.105 108.800 -0.320 0.000 2.498 282 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.219 282 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.219 282 G C 1.777 175.797 174.900 -1.466 0.000 1.119 282 G CA 1.546 46.236 45.100 -0.683 0.000 0.766 282 G HN 0.914 nan 8.290 nan 0.000 0.552 283 S N -0.022 114.829 115.700 -1.415 0.000 2.453 283 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 283 S C 2.198 176.576 174.600 -0.371 0.000 1.005 283 S CA 0.976 58.645 58.200 -0.886 0.000 0.949 283 S CB -0.078 62.931 63.200 -0.318 0.000 0.774 283 S HN 0.090 nan 8.310 nan 0.000 0.510 284 V N 3.441 123.204 119.914 -0.253 0.000 2.270 284 V HA -0.055 4.065 4.120 -0.001 0.000 0.245 284 V C -0.157 175.770 176.094 -0.279 0.000 1.043 284 V CA 1.794 64.029 62.300 -0.108 0.000 1.014 284 V CB -1.823 30.012 31.823 0.020 0.000 0.645 284 V HN 0.379 nan 8.190 nan 0.000 0.447 285 P HA -0.137 nan 4.420 nan 0.000 0.215 285 P C 1.951 179.038 177.300 -0.354 0.000 1.157 285 P CA 1.636 64.299 63.100 -0.728 0.000 0.874 285 P CB -0.216 31.139 31.700 -0.576 0.000 0.790 286 V N -0.809 118.926 119.914 -0.299 0.000 2.287 286 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 286 V C 2.635 178.691 176.094 -0.063 0.000 1.053 286 V CA 2.021 64.221 62.300 -0.167 0.000 1.027 286 V CB -1.651 30.056 31.823 -0.193 0.000 0.646 286 V HN -0.008 nan 8.190 nan 0.000 0.447 287 Y N 0.494 120.700 120.300 -0.156 0.000 2.145 287 Y HA -0.202 4.347 4.550 -0.001 0.000 0.286 287 Y C 2.342 178.199 175.900 -0.071 0.000 1.145 287 Y CA 1.547 59.596 58.100 -0.085 0.000 1.148 287 Y CB -0.181 38.236 38.460 -0.071 0.000 0.981 287 Y HN 0.098 nan 8.280 nan 0.000 0.507 288 I N 0.150 120.575 120.570 -0.243 0.000 2.202 288 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 288 I C 2.482 178.471 176.117 -0.213 0.000 1.091 288 I CA 2.143 63.270 61.300 -0.287 0.000 1.368 288 I CB -1.848 36.089 38.000 -0.106 0.000 1.058 288 I HN 0.453 nan 8.210 nan 0.000 0.410 289 T N -1.374 113.092 114.554 -0.146 0.000 2.894 289 T HA 0.005 4.355 4.350 -0.001 0.000 0.258 289 T C 1.591 176.241 174.700 -0.084 0.000 1.043 289 T CA 0.535 62.583 62.100 -0.087 0.000 1.141 289 T CB 0.042 68.883 68.868 -0.044 0.000 0.873 289 T HN 0.076 nan 8.240 nan 0.000 0.449 290 K N 1.434 121.785 120.400 -0.082 0.000 2.358 290 K HA 0.453 4.773 4.320 -0.001 0.000 0.200 290 K C 1.283 177.859 176.600 -0.041 0.000 1.030 290 K CA 0.532 56.794 56.287 -0.042 0.000 1.097 290 K CB 0.540 33.035 32.500 -0.009 0.000 0.862 290 K HN 0.657 nan 8.250 nan 0.000 0.534 291 G N 1.765 110.506 108.800 -0.099 0.000 2.685 291 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.387 291 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.387 291 G C 0.467 175.406 174.900 0.064 0.000 1.324 291 G CA 0.020 45.066 45.100 -0.090 0.000 0.878 291 G HN 0.131 nan 8.290 nan 0.000 0.527 292 E N -0.910 119.373 120.200 0.138 0.000 2.047 292 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 292 E C 1.829 178.533 176.600 0.173 0.000 0.987 292 E CA 1.534 58.099 56.400 0.275 0.000 0.799 292 E CB -0.069 29.767 29.700 0.227 0.000 0.752 292 E HN 0.455 nan 8.360 nan 0.000 0.449 293 D N 0.451 120.918 120.400 0.113 0.000 2.144 293 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 293 D C 1.797 178.159 176.300 0.104 0.000 0.984 293 D CA 0.826 54.880 54.000 0.091 0.000 0.834 293 D CB -0.071 40.768 40.800 0.065 0.000 0.955 293 D HN 0.197 nan 8.370 nan 0.000 0.465 294 E N 0.406 120.669 120.200 0.106 0.000 2.152 294 E HA -0.021 4.328 4.350 -0.001 0.000 0.192 294 E C 2.063 178.764 176.600 0.170 0.000 0.983 294 E CA 0.578 57.049 56.400 0.118 0.000 0.818 294 E CB -0.164 29.589 29.700 0.088 0.000 0.758 294 E HN 0.203 nan 8.360 nan 0.000 0.467 295 A N 1.620 124.546 122.820 0.176 0.000 1.902 295 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 295 A C 2.226 179.949 177.584 0.231 0.000 1.181 295 A CA 1.587 53.744 52.037 0.200 0.000 0.623 295 A CB -0.491 18.633 19.000 0.207 0.000 0.818 295 A HN 0.110 nan 8.150 nan 0.000 0.443 296 R N -0.016 120.588 120.500 0.173 0.000 2.091 296 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 296 R C 2.107 178.504 176.300 0.162 0.000 1.136 296 R CA 1.885 58.074 56.100 0.149 0.000 0.959 296 R CB -0.232 30.130 30.300 0.104 0.000 0.856 296 R HN 0.536 nan 8.270 nan 0.000 0.437 297 K N -0.829 119.666 120.400 0.158 0.000 2.057 297 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 297 K C 1.831 178.532 176.600 0.167 0.000 1.049 297 K CA 1.713 58.080 56.287 0.134 0.000 0.931 297 K CB -0.362 32.208 32.500 0.116 0.000 0.714 297 K HN 0.324 nan 8.250 nan 0.000 0.440 298 W N 1.981 123.315 121.300 0.057 0.000 2.358 298 W HA -0.169 4.491 4.660 -0.001 0.000 0.303 298 W C 1.620 178.184 176.519 0.075 0.000 1.208 298 W CA 1.274 58.655 57.345 0.060 0.000 1.274 298 W CB -0.183 29.311 29.460 0.057 0.000 1.138 298 W HN -0.067 nan 8.180 nan 0.000 0.515 299 L N -0.466 121.008 121.223 0.419 0.000 2.083 299 L HA -0.269 4.070 4.340 -0.001 0.000 0.209 299 L C 2.250 179.187 176.870 0.111 0.000 1.083 299 L CA 1.222 56.237 54.840 0.292 0.000 0.752 299 L CB -0.999 41.248 42.059 0.312 0.000 0.899 299 L HN 0.020 nan 8.230 nan 0.000 0.433 300 C N -1.072 118.282 119.300 0.090 0.000 2.562 300 C HA 0.001 4.460 4.460 -0.001 0.000 0.266 300 C C 2.391 177.369 174.990 -0.019 0.000 1.382 300 C CA 0.963 60.011 59.018 0.050 0.000 1.742 300 C CB -1.226 26.535 27.740 0.035 0.000 1.812 300 C HN 0.703 nan 8.230 nan 0.000 0.559 301 T N -2.252 112.256 114.554 -0.076 0.000 3.447 301 T HA 0.108 4.458 4.350 -0.001 0.000 0.218 301 T C 1.446 176.008 174.700 -0.230 0.000 0.972 301 T CA 0.358 62.393 62.100 -0.109 0.000 1.264 301 T CB -0.155 68.643 68.868 -0.116 0.000 1.284 301 T HN 0.094 nan 8.240 nan 0.000 0.361 302 E N 1.758 121.616 120.200 -0.569 0.000 2.051 302 E HA 0.145 4.494 4.350 -0.001 0.000 0.192 302 E C 2.293 178.384 176.600 -0.849 0.000 0.991 302 E CA 1.714 57.618 56.400 -0.827 0.000 0.799 302 E CB -1.087 27.780 29.700 -1.389 0.000 0.748 302 E HN 0.631 nan 8.360 nan 0.000 0.449 303 G N -0.110 108.067 108.800 -1.039 0.000 2.440 303 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 303 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 303 G C 1.544 176.351 174.900 -0.155 0.000 1.154 303 G CA 0.819 45.665 45.100 -0.423 0.000 0.767 303 G HN 0.364 nan 8.290 nan 0.000 0.552 304 F N 1.206 121.001 119.950 -0.259 0.000 2.134 304 F HA -0.047 4.480 4.527 -0.001 0.000 0.299 304 F C 2.825 178.452 175.800 -0.288 0.000 1.097 304 F CA 1.986 59.801 58.000 -0.307 0.000 1.264 304 F CB -0.337 38.439 39.000 -0.373 0.000 1.001 304 F HN 0.186 nan 8.300 nan 0.000 0.479 305 Q N 0.301 119.841 119.800 -0.433 0.000 2.045 305 Q HA -0.248 4.092 4.340 -0.001 0.000 0.206 305 Q C 2.046 177.811 176.000 -0.392 0.000 0.991 305 Q CA 1.818 57.351 55.803 -0.450 0.000 0.851 305 Q CB -0.385 28.213 28.738 -0.232 0.000 0.911 305 Q HN 0.476 nan 8.270 nan 0.000 0.418 306 N N 0.746 119.279 118.700 -0.279 0.000 2.069 306 N HA -0.184 4.555 4.740 -0.001 0.000 0.191 306 N C 1.768 177.179 175.510 -0.165 0.000 1.031 306 N CA 1.122 54.073 53.050 -0.166 0.000 0.852 306 N CB -0.321 38.115 38.487 -0.086 0.000 1.018 306 N HN 0.274 nan 8.380 nan 0.000 0.423 307 I N 0.602 121.048 120.570 -0.208 0.000 2.439 307 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 307 I C 1.788 177.764 176.117 -0.234 0.000 1.139 307 I CA 1.179 62.396 61.300 -0.138 0.000 1.438 307 I CB 0.011 37.998 38.000 -0.022 0.000 1.085 307 I HN -0.020 nan 8.210 nan 0.000 0.427 308 D N 0.497 120.578 120.400 -0.532 0.000 2.123 308 D HA -0.208 4.432 4.640 -0.001 0.000 0.200 308 D C 2.050 178.179 176.300 -0.285 0.000 0.976 308 D CA 1.277 54.949 54.000 -0.547 0.000 0.831 308 D CB 0.116 40.220 40.800 -1.160 0.000 0.974 308 D HN 0.324 nan 8.370 nan 0.000 0.469 309 E N -0.355 119.690 120.200 -0.259 0.000 2.049 309 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 309 E C 2.087 178.645 176.600 -0.070 0.000 1.007 309 E CA 0.879 57.204 56.400 -0.125 0.000 0.809 309 E CB -0.215 29.428 29.700 -0.096 0.000 0.749 309 E HN 0.248 nan 8.360 nan 0.000 0.450 310 L N 1.871 123.060 121.223 -0.057 0.000 2.013 310 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 310 L C 1.648 178.515 176.870 -0.005 0.000 1.073 310 L CA 1.805 56.642 54.840 -0.004 0.000 0.753 310 L CB -0.516 41.577 42.059 0.056 0.000 0.890 310 L HN 0.055 nan 8.230 nan 0.000 0.432 311 N N -0.313 118.380 118.700 -0.010 0.000 2.166 311 N HA -0.209 4.531 4.740 -0.001 0.000 0.186 311 N C 2.000 177.511 175.510 0.002 0.000 1.019 311 N CA 1.315 54.374 53.050 0.015 0.000 0.856 311 N CB -0.438 38.067 38.487 0.029 0.000 0.993 311 N HN 0.408 nan 8.380 nan 0.000 0.426 312 R N 0.984 121.473 120.500 -0.018 0.000 2.083 312 R HA -0.086 4.254 4.340 -0.001 0.000 0.237 312 R C 1.907 178.197 176.300 -0.017 0.000 1.137 312 R CA 1.239 57.336 56.100 -0.005 0.000 0.951 312 R CB -0.314 29.986 30.300 -0.000 0.000 0.851 312 R HN 0.019 nan 8.270 nan 0.000 0.434 313 V N 1.574 121.451 119.914 -0.062 0.000 2.343 313 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 313 V C 2.490 178.477 176.094 -0.179 0.000 1.051 313 V CA 1.685 63.858 62.300 -0.212 0.000 1.036 313 V CB -0.455 31.173 31.823 -0.324 0.000 0.654 313 V HN 0.329 nan 8.190 nan 0.000 0.451 314 L N -0.122 121.057 121.223 -0.073 0.000 2.012 314 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 314 L C 2.649 179.487 176.870 -0.053 0.000 1.073 314 L CA 2.209 57.039 54.840 -0.017 0.000 0.748 314 L CB -0.579 41.507 42.059 0.045 0.000 0.891 314 L HN 0.429 nan 8.230 nan 0.000 0.431 315 E N 0.087 120.267 120.200 -0.032 0.000 2.160 315 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 315 E C 1.919 178.490 176.600 -0.048 0.000 0.991 315 E CA 1.455 57.836 56.400 -0.031 0.000 0.810 315 E CB 0.118 29.819 29.700 0.001 0.000 0.742 315 E HN 0.534 nan 8.360 nan 0.000 0.466 316 E N -1.085 119.089 120.200 -0.043 0.000 2.250 316 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 316 E C 1.921 178.488 176.600 -0.056 0.000 0.986 316 E CA 1.405 57.795 56.400 -0.017 0.000 0.849 316 E CB 0.359 30.104 29.700 0.075 0.000 0.797 316 E HN 0.390 nan 8.360 nan 0.000 0.482 317 T N -1.744 112.741 114.554 -0.116 0.000 3.038 317 T HA 0.331 4.681 4.350 -0.001 0.000 0.244 317 T C 0.966 175.430 174.700 -0.393 0.000 1.016 317 T CA 0.060 62.082 62.100 -0.130 0.000 1.098 317 T CB 0.155 69.020 68.868 -0.005 0.000 0.954 317 T HN 0.060 nan 8.240 nan 0.000 0.469 318 A N 1.681 124.209 122.820 -0.487 0.000 2.386 318 A HA 0.608 4.928 4.320 -0.001 0.000 0.248 318 A C 0.157 177.414 177.584 -0.546 0.000 1.082 318 A CA -0.455 51.093 52.037 -0.816 0.000 0.789 318 A CB 0.165 18.895 19.000 -0.451 0.000 1.025 318 A HN 0.418 nan 8.150 nan 0.000 0.490 319 S N 3.147 118.502 115.700 -0.575 0.000 2.456 319 S HA 0.521 4.990 4.470 -0.001 0.000 0.316 319 S C -2.685 171.747 174.600 -0.280 0.000 1.089 319 S CA -0.974 57.017 58.200 -0.348 0.000 1.101 319 S CB 1.197 64.221 63.200 -0.293 0.000 0.995 319 S HN 0.555 nan 8.310 nan 0.000 0.468 320 P HA -0.002 nan 4.420 nan 0.000 0.266 320 P C 1.064 178.224 177.300 -0.234 0.000 1.195 320 P CA -0.297 62.612 63.100 -0.319 0.000 0.768 320 P CB 0.256 31.740 31.700 -0.359 0.000 0.838 321 W N 2.346 123.584 121.300 -0.103 0.000 2.525 321 W HA -0.110 4.549 4.660 -0.001 0.000 0.259 321 W C 0.693 177.178 176.519 -0.057 0.000 1.253 321 W CA 1.145 58.438 57.345 -0.086 0.000 1.262 321 W CB -2.195 27.220 29.460 -0.075 0.000 1.122 321 W HN 0.282 nan 8.180 nan 0.000 0.607 322 T N -0.925 113.454 114.554 -0.292 0.000 2.977 322 T HA -0.194 4.156 4.350 -0.001 0.000 0.271 322 T C 1.308 175.985 174.700 -0.039 0.000 1.105 322 T CA 1.599 63.593 62.100 -0.178 0.000 1.116 322 T CB -0.466 68.164 68.868 -0.397 0.000 0.878 322 T HN 0.310 nan 8.240 nan 0.000 0.509 323 E N 0.823 120.994 120.200 -0.049 0.000 2.216 323 E HA 0.029 4.378 4.350 -0.001 0.000 0.192 323 E C 2.148 178.771 176.600 0.038 0.000 0.988 323 E CA 0.631 57.019 56.400 -0.019 0.000 0.834 323 E CB 0.090 29.759 29.700 -0.051 0.000 0.772 323 E HN 0.531 nan 8.360 nan 0.000 0.479 324 K N 0.384 120.835 120.400 0.085 0.000 2.329 324 K HA 0.096 4.415 4.320 -0.001 0.000 0.198 324 K C 0.612 177.292 176.600 0.135 0.000 1.085 324 K CA -0.147 56.204 56.287 0.107 0.000 0.961 324 K CB 0.317 32.876 32.500 0.098 0.000 0.971 324 K HN 0.029 nan 8.250 nan 0.000 0.502 325 I N 1.068 121.746 120.570 0.179 0.000 2.683 325 I HA 0.047 4.217 4.170 -0.001 0.000 0.286 325 I C -0.316 175.877 176.117 0.127 0.000 1.175 325 I CA 0.132 61.528 61.300 0.159 0.000 1.429 325 I CB -0.083 38.045 38.000 0.214 0.000 1.371 325 I HN -0.115 nan 8.210 nan 0.000 0.569 326 L N 5.091 126.379 121.223 0.107 0.000 2.265 326 L HA 0.447 4.787 4.340 -0.001 0.000 0.288 326 L C 0.409 177.303 176.870 0.041 0.000 1.058 326 L CA -0.614 54.277 54.840 0.084 0.000 0.809 326 L CB 0.550 42.670 42.059 0.102 0.000 1.179 326 L HN 0.595 nan 8.230 nan 0.000 0.429 327 E N 1.323 121.506 120.200 -0.029 0.000 2.392 327 E HA 0.019 4.369 4.350 -0.001 0.000 0.264 327 E C -0.624 175.847 176.600 -0.214 0.000 1.024 327 E CA 0.203 56.499 56.400 -0.174 0.000 0.903 327 E CB 0.428 29.881 29.700 -0.411 0.000 0.963 327 E HN 0.350 nan 8.360 nan 0.000 0.432 328 H N 2.202 121.152 119.070 -0.200 0.000 2.517 328 H HA 0.256 4.812 4.556 -0.001 0.000 0.317 328 H C -0.571 174.646 175.328 -0.186 0.000 1.080 328 H CA -0.442 55.531 56.048 -0.125 0.000 1.301 328 H CB 0.330 30.078 29.762 -0.023 0.000 1.425 328 H HN 0.567 nan 8.280 nan 0.000 0.471 329 H N 0.000 118.884 119.070 -0.309 0.000 2.539 329 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 329 H CA 0.000 55.967 56.048 -0.135 0.000 1.023 329 H CB 0.000 29.690 29.762 -0.121 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496