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 1cjs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDREALLQAV KEARELAKPR NFTQSFEFIA TLKEIDMRKP ENRIKTEVVL DATA SEQUENCE PHGRGKEAKI AVIGTGDLAK QAEELGLTVI RKEEIEELGK NKRKLRKIAK DATA SEQUENCE AHDFFIAQAD LMPLIGRYMG VILGPRGKMP KPVPANANIK PLVERLKKTV DATA SEQUENCE VINTRDKPYF QVLVGNEKMT DEQIVDNIEA VLNVVAKKYE KGLYHIKDAY DATA SEQUENCE VKLTMGPAVK VKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 D N 1.945 122.353 120.400 0.014 0.000 2.283 2 D HA 0.262 4.900 4.640 -0.003 0.000 0.248 2 D C 0.814 177.113 176.300 -0.002 0.000 1.072 2 D CA -0.408 53.596 54.000 0.006 0.000 0.929 2 D CB 2.029 42.833 40.800 0.006 0.000 1.182 2 D HN 0.217 nan 8.370 nan 0.000 0.433 3 R N 0.240 120.736 120.500 -0.007 0.000 2.091 3 R HA -0.174 4.164 4.340 -0.003 0.000 0.238 3 R C 1.718 178.009 176.300 -0.015 0.000 1.136 3 R CA 1.253 57.344 56.100 -0.015 0.000 0.959 3 R CB 0.052 30.344 30.300 -0.014 0.000 0.856 3 R HN 0.502 nan 8.270 nan 0.000 0.437 4 E N 0.062 120.256 120.200 -0.010 0.000 2.150 4 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 4 E C 1.731 178.326 176.600 -0.007 0.000 0.985 4 E CA 1.074 57.468 56.400 -0.010 0.000 0.814 4 E CB -0.055 29.641 29.700 -0.007 0.000 0.752 4 E HN 0.439 nan 8.360 nan 0.000 0.466 5 A N 0.562 123.380 122.820 -0.004 0.000 1.972 5 A HA -0.138 4.181 4.320 -0.003 0.000 0.219 5 A C 2.300 179.886 177.584 0.003 0.000 1.169 5 A CA 1.025 53.061 52.037 -0.001 0.000 0.635 5 A CB -0.441 18.560 19.000 0.001 0.000 0.810 5 A HN 0.218 nan 8.150 nan 0.000 0.446 6 L N -1.208 120.014 121.223 -0.002 0.000 2.162 6 L HA 0.013 4.352 4.340 -0.003 0.000 0.205 6 L C 2.407 179.266 176.870 -0.019 0.000 1.086 6 L CA 0.391 55.230 54.840 -0.002 0.000 0.778 6 L CB -0.355 41.689 42.059 -0.024 0.000 0.928 6 L HN 0.320 nan 8.230 nan 0.000 0.446 7 L N -0.381 120.825 121.223 -0.028 0.000 2.081 7 L HA -0.281 4.058 4.340 -0.003 0.000 0.212 7 L C 2.684 179.542 176.870 -0.020 0.000 1.080 7 L CA 1.148 55.967 54.840 -0.036 0.000 0.754 7 L CB -0.336 41.705 42.059 -0.031 0.000 0.893 7 L HN 0.306 nan 8.230 nan 0.000 0.433 8 Q N -0.305 119.491 119.800 -0.006 0.000 2.046 8 Q HA -0.150 4.188 4.340 -0.003 0.000 0.200 8 Q C 2.246 178.258 176.000 0.019 0.000 0.975 8 Q CA 2.029 57.836 55.803 0.005 0.000 0.836 8 Q CB -0.325 28.416 28.738 0.005 0.000 0.896 8 Q HN 0.468 nan 8.270 nan 0.000 0.428 9 A N -0.713 122.122 122.820 0.026 0.000 1.902 9 A HA -0.143 4.176 4.320 -0.003 0.000 0.217 9 A C 2.273 179.900 177.584 0.071 0.000 1.181 9 A CA 1.706 53.776 52.037 0.054 0.000 0.623 9 A CB -0.897 18.145 19.000 0.070 0.000 0.818 9 A HN 0.256 nan 8.150 nan 0.000 0.443 10 V N 0.522 120.452 119.914 0.026 0.000 2.295 10 V HA -0.298 3.820 4.120 -0.003 0.000 0.246 10 V C 2.559 178.676 176.094 0.039 0.000 1.049 10 V CA 2.416 64.703 62.300 -0.022 0.000 1.024 10 V CB -0.723 31.000 31.823 -0.167 0.000 0.648 10 V HN 0.692 nan 8.190 nan 0.000 0.447 11 K N 0.136 120.547 120.400 0.018 0.000 2.020 11 K HA -0.266 4.053 4.320 -0.003 0.000 0.212 11 K C 2.149 178.787 176.600 0.064 0.000 1.050 11 K CA 2.268 58.575 56.287 0.034 0.000 0.929 11 K CB -0.198 32.311 32.500 0.015 0.000 0.714 11 K HN 0.599 nan 8.250 nan 0.000 0.443 12 E N -0.091 120.147 120.200 0.062 0.000 2.051 12 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 12 E C 2.044 178.698 176.600 0.090 0.000 0.991 12 E CA 0.989 57.428 56.400 0.064 0.000 0.799 12 E CB -0.158 29.575 29.700 0.054 0.000 0.748 12 E HN 0.449 nan 8.360 nan 0.000 0.449 13 A N 1.782 124.682 122.820 0.133 0.000 1.908 13 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 13 A C 2.080 179.765 177.584 0.167 0.000 1.181 13 A CA 1.422 53.563 52.037 0.174 0.000 0.627 13 A CB -0.467 18.708 19.000 0.291 0.000 0.818 13 A HN 0.102 nan 8.150 nan 0.000 0.445 14 R N -0.828 119.803 120.500 0.219 0.000 2.096 14 R HA -0.133 4.206 4.340 -0.003 0.000 0.235 14 R C 2.197 178.538 176.300 0.068 0.000 1.127 14 R CA 1.446 57.641 56.100 0.158 0.000 0.968 14 R CB -0.284 30.125 30.300 0.181 0.000 0.861 14 R HN 0.745 nan 8.270 nan 0.000 0.440 15 E N 0.930 121.169 120.200 0.065 0.000 2.072 15 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 15 E C 1.743 178.358 176.600 0.024 0.000 0.985 15 E CA 0.747 57.169 56.400 0.037 0.000 0.801 15 E CB 0.092 29.815 29.700 0.038 0.000 0.750 15 E HN 0.232 nan 8.360 nan 0.000 0.452 16 L N 0.383 121.624 121.223 0.029 0.000 2.552 16 L HA 0.090 4.428 4.340 -0.003 0.000 0.227 16 L C 0.524 177.395 176.870 0.002 0.000 1.146 16 L CA -0.238 54.613 54.840 0.018 0.000 0.858 16 L CB 0.122 42.198 42.059 0.028 0.000 0.969 16 L HN 0.040 nan 8.230 nan 0.000 0.451 17 A N 0.714 123.527 122.820 -0.012 0.000 2.274 17 A HA 0.246 4.565 4.320 -0.003 0.000 0.309 17 A C 0.067 177.623 177.584 -0.047 0.000 1.226 17 A CA -0.465 51.549 52.037 -0.039 0.000 0.853 17 A CB 0.396 19.348 19.000 -0.081 0.000 1.146 17 A HN 0.125 nan 8.150 nan 0.000 0.518 18 K N 4.952 125.329 120.400 -0.039 0.000 2.412 18 K HA 0.146 4.464 4.320 -0.003 0.000 0.284 18 K C -2.152 174.409 176.600 -0.065 0.000 1.046 18 K CA -1.300 54.965 56.287 -0.037 0.000 0.999 18 K CB 0.353 32.841 32.500 -0.020 0.000 0.941 18 K HN 0.457 nan 8.250 nan 0.000 0.474 19 P HA -0.091 nan 4.420 nan 0.000 0.258 19 P C -0.864 176.387 177.300 -0.082 0.000 1.172 19 P CA 0.472 63.513 63.100 -0.098 0.000 0.762 19 P CB 0.512 32.172 31.700 -0.067 0.000 0.764 20 R N 2.954 123.372 120.500 -0.137 0.000 2.843 20 R HA 0.308 4.646 4.340 -0.003 0.000 0.232 20 R C 0.842 177.136 176.300 -0.010 0.000 1.305 20 R CA -1.002 55.080 56.100 -0.030 0.000 1.096 20 R CB -0.113 30.220 30.300 0.056 0.000 1.455 20 R HN 0.316 nan 8.270 nan 0.000 0.520 21 N N 0.664 119.458 118.700 0.157 0.000 2.441 21 N HA 0.106 4.844 4.740 -0.003 0.000 0.225 21 N C -0.985 174.669 175.510 0.241 0.000 1.208 21 N CA 0.157 53.295 53.050 0.148 0.000 0.847 21 N CB -0.396 38.169 38.487 0.131 0.000 1.121 21 N HN 0.285 nan 8.380 nan 0.000 0.479 22 F N -3.590 116.350 119.950 -0.016 0.000 2.713 22 F HA 0.418 4.943 4.527 -0.003 0.000 0.311 22 F C -0.312 175.475 175.800 -0.021 0.000 1.141 22 F CA -1.263 56.727 58.000 -0.016 0.000 0.939 22 F CB 0.305 39.295 39.000 -0.017 0.000 1.325 22 F HN -0.372 nan 8.300 nan 0.000 0.453 23 T N 2.900 117.434 114.554 -0.034 0.000 2.751 23 T HA 0.191 4.539 4.350 -0.003 0.000 0.290 23 T C 0.014 174.590 174.700 -0.207 0.000 0.919 23 T CA -0.129 61.898 62.100 -0.122 0.000 1.136 23 T CB 0.082 68.954 68.868 0.006 0.000 0.875 23 T HN 0.566 nan 8.240 nan 0.000 0.532 24 Q N 1.817 121.350 119.800 -0.444 0.000 2.526 24 Q HA 0.464 4.802 4.340 -0.003 0.000 0.207 24 Q C 0.048 175.939 176.000 -0.183 0.000 1.078 24 Q CA -0.451 55.130 55.803 -0.369 0.000 1.041 24 Q CB 0.589 29.028 28.738 -0.498 0.000 1.228 24 Q HN 0.540 nan 8.270 nan 0.000 0.603 25 S N -0.649 114.963 115.700 -0.148 0.000 2.599 25 S HA 0.569 5.037 4.470 -0.003 0.000 0.287 25 S C -1.348 173.141 174.600 -0.185 0.000 1.105 25 S CA -0.699 57.462 58.200 -0.065 0.000 0.899 25 S CB 0.740 63.979 63.200 0.064 0.000 1.100 25 S HN 0.321 nan 8.310 nan 0.000 0.482 26 F N 1.714 121.710 119.950 0.076 0.000 2.415 26 F HA 0.481 5.007 4.527 -0.001 0.000 0.348 26 F C 0.624 176.501 175.800 0.128 0.000 1.119 26 F CA -0.460 57.596 58.000 0.094 0.000 1.069 26 F CB 1.146 40.201 39.000 0.091 0.000 1.124 26 F HN 0.459 nan 8.300 nan 0.000 0.472 27 E N 2.615 122.994 120.200 0.300 0.000 2.202 27 E HA 0.406 4.754 4.350 -0.003 0.000 0.272 27 E C -1.528 175.287 176.600 0.359 0.000 0.951 27 E CA -0.698 55.871 56.400 0.281 0.000 0.813 27 E CB 1.638 31.449 29.700 0.185 0.000 1.151 27 E HN 0.382 nan 8.360 nan 0.000 0.398 28 F N 3.624 123.689 119.950 0.191 0.000 2.444 28 F HA 0.546 5.071 4.527 -0.003 0.000 0.342 28 F C -1.278 174.613 175.800 0.152 0.000 1.121 28 F CA -0.853 57.251 58.000 0.173 0.000 0.997 28 F CB 0.542 39.645 39.000 0.172 0.000 1.130 28 F HN 0.324 nan 8.300 nan 0.000 0.454 29 I N 5.785 126.064 120.570 -0.484 0.000 2.404 29 I HA 0.708 4.876 4.170 -0.003 0.000 0.293 29 I C -0.541 175.152 176.117 -0.707 0.000 0.992 29 I CA -0.789 60.261 61.300 -0.416 0.000 1.149 29 I CB 1.701 39.627 38.000 -0.124 0.000 1.315 29 I HN 0.767 nan 8.210 nan 0.000 0.446 30 A N 3.706 126.047 122.820 -0.798 0.000 2.393 30 A HA 0.822 5.140 4.320 -0.003 0.000 0.306 30 A C -0.291 177.090 177.584 -0.339 0.000 1.050 30 A CA -0.577 51.090 52.037 -0.617 0.000 0.724 30 A CB 1.490 20.080 19.000 -0.684 0.000 1.248 30 A HN 0.691 nan 8.150 nan 0.000 0.424 31 T N 0.266 114.746 114.554 -0.124 0.000 2.895 31 T HA 0.746 5.094 4.350 -0.003 0.000 0.283 31 T C -0.226 174.460 174.700 -0.024 0.000 1.014 31 T CA -0.553 61.533 62.100 -0.022 0.000 1.037 31 T CB 0.724 69.595 68.868 0.005 0.000 1.006 31 T HN 0.446 nan 8.240 nan 0.000 0.468 32 L N 1.674 122.909 121.223 0.020 0.000 2.334 32 L HA 0.714 5.052 4.340 -0.003 0.000 0.270 32 L C 0.176 177.034 176.870 -0.020 0.000 1.018 32 L CA -1.116 53.727 54.840 0.005 0.000 0.811 32 L CB 1.600 43.670 42.059 0.018 0.000 1.271 32 L HN 0.841 nan 8.230 nan 0.000 0.443 33 K N -0.294 120.086 120.400 -0.034 0.000 2.477 33 K HA 0.487 4.805 4.320 -0.003 0.000 0.255 33 K C -0.846 175.778 176.600 0.040 0.000 0.952 33 K CA -0.794 55.474 56.287 -0.031 0.000 0.826 33 K CB 1.856 34.305 32.500 -0.085 0.000 1.331 33 K HN 0.578 nan 8.250 nan 0.000 0.437 34 E N 0.896 121.119 120.200 0.038 0.000 2.297 34 E HA -0.207 4.141 4.350 -0.003 0.000 0.228 34 E C -1.009 175.604 176.600 0.022 0.000 1.213 34 E CA 0.633 57.089 56.400 0.093 0.000 0.712 34 E CB -1.274 28.546 29.700 0.201 0.000 1.202 34 E HN 0.474 nan 8.360 nan 0.000 0.376 35 I N 0.789 121.292 120.570 -0.112 0.000 2.512 35 I HA 0.140 4.308 4.170 -0.003 0.000 0.287 35 I C -0.322 175.739 176.117 -0.094 0.000 1.069 35 I CA -0.851 60.306 61.300 -0.239 0.000 1.056 35 I CB 1.637 39.327 38.000 -0.517 0.000 1.229 35 I HN -0.082 nan 8.210 nan 0.000 0.429 36 D N 6.129 126.502 120.400 -0.045 0.000 2.365 36 D HA 0.181 4.819 4.640 -0.003 0.000 0.237 36 D C 0.608 176.914 176.300 0.011 0.000 1.190 36 D CA -0.156 53.841 54.000 -0.005 0.000 0.867 36 D CB 1.116 41.922 40.800 0.010 0.000 1.050 36 D HN 0.319 nan 8.370 nan 0.000 0.491 37 M N 2.979 122.590 119.600 0.018 0.000 2.659 37 M HA 0.130 4.609 4.480 -0.003 0.000 0.243 37 M C 1.554 177.873 176.300 0.031 0.000 1.111 37 M CA 0.585 55.905 55.300 0.035 0.000 1.070 37 M CB -0.084 32.541 32.600 0.042 0.000 1.525 37 M HN 0.307 nan 8.290 nan 0.000 0.517 38 R N -0.357 120.159 120.500 0.026 0.000 2.127 38 R HA 0.058 4.397 4.340 -0.003 0.000 0.217 38 R C 0.211 176.526 176.300 0.024 0.000 1.074 38 R CA 0.629 56.743 56.100 0.023 0.000 0.991 38 R CB 0.070 30.382 30.300 0.020 0.000 0.895 38 R HN 0.245 nan 8.270 nan 0.000 0.450 39 K N 1.631 122.048 120.400 0.028 0.000 2.363 39 K HA 0.055 4.373 4.320 -0.003 0.000 0.289 39 K C -2.036 174.585 176.600 0.035 0.000 1.063 39 K CA -1.249 55.056 56.287 0.030 0.000 0.967 39 K CB 0.931 33.452 32.500 0.035 0.000 0.987 39 K HN -0.086 nan 8.250 nan 0.000 0.473 40 P HA -0.181 nan 4.420 nan 0.000 0.219 40 P C 0.164 177.480 177.300 0.027 0.000 1.146 40 P CA 1.136 64.250 63.100 0.024 0.000 0.808 40 P CB 0.231 31.941 31.700 0.016 0.000 0.779 41 E N -1.036 119.182 120.200 0.030 0.000 2.418 41 E HA -0.074 4.275 4.350 -0.003 0.000 0.197 41 E C 1.199 177.828 176.600 0.049 0.000 1.026 41 E CA 0.354 56.771 56.400 0.027 0.000 0.862 41 E CB -0.499 29.217 29.700 0.027 0.000 0.799 41 E HN 0.274 nan 8.360 nan 0.000 0.518 42 N N 0.773 119.526 118.700 0.089 0.000 2.353 42 N HA 0.034 4.772 4.740 -0.003 0.000 0.185 42 N C 0.006 175.635 175.510 0.199 0.000 1.098 42 N CA 0.239 53.404 53.050 0.193 0.000 0.872 42 N CB 0.357 38.938 38.487 0.158 0.000 0.970 42 N HN 0.093 nan 8.380 nan 0.000 0.467 43 R N 0.241 120.797 120.500 0.093 0.000 2.531 43 R HA 0.421 4.759 4.340 -0.003 0.000 0.273 43 R C 0.073 176.385 176.300 0.019 0.000 1.070 43 R CA -0.116 56.025 56.100 0.069 0.000 1.112 43 R CB 1.277 31.597 30.300 0.034 0.000 1.049 43 R HN -0.030 nan 8.270 nan 0.000 0.508 44 I N 1.511 122.081 120.570 -0.000 0.000 2.433 44 I HA 0.294 4.463 4.170 -0.003 0.000 0.292 44 I C -0.339 175.731 176.117 -0.079 0.000 1.001 44 I CA -0.783 60.471 61.300 -0.076 0.000 1.119 44 I CB 1.878 39.804 38.000 -0.124 0.000 1.289 44 I HN 0.403 nan 8.210 nan 0.000 0.438 45 K N 4.969 125.321 120.400 -0.079 0.000 2.723 45 K HA 0.445 4.763 4.320 -0.003 0.000 0.229 45 K C -1.029 175.533 176.600 -0.062 0.000 1.022 45 K CA -0.254 55.997 56.287 -0.059 0.000 1.045 45 K CB 1.109 33.590 32.500 -0.032 0.000 1.227 45 K HN 0.776 nan 8.250 nan 0.000 0.516 46 T N -0.679 113.829 114.554 -0.077 0.000 2.883 46 T HA 0.535 4.883 4.350 -0.003 0.000 0.296 46 T C -0.749 173.929 174.700 -0.037 0.000 1.117 46 T CA -0.941 61.120 62.100 -0.064 0.000 1.006 46 T CB 1.555 70.365 68.868 -0.097 0.000 1.191 46 T HN 0.362 nan 8.240 nan 0.000 0.508 47 E N 0.461 120.649 120.200 -0.021 0.000 2.179 47 E HA 0.615 4.964 4.350 -0.003 0.000 0.275 47 E C -1.103 175.484 176.600 -0.022 0.000 0.945 47 E CA -0.984 55.419 56.400 0.004 0.000 0.792 47 E CB 2.023 31.725 29.700 0.003 0.000 1.125 47 E HN 0.489 nan 8.360 nan 0.000 0.397 48 V N 3.344 123.252 119.914 -0.009 0.000 2.487 48 V HA 0.234 4.352 4.120 -0.003 0.000 0.298 48 V C -0.232 175.850 176.094 -0.020 0.000 1.028 48 V CA -0.954 61.333 62.300 -0.021 0.000 0.860 48 V CB 1.697 33.511 31.823 -0.014 0.000 0.991 48 V HN 0.425 nan 8.190 nan 0.000 0.427 49 V N 6.224 126.114 119.914 -0.041 0.000 2.432 49 V HA 0.278 4.396 4.120 -0.003 0.000 0.271 49 V C 0.264 176.331 176.094 -0.046 0.000 1.046 49 V CA -0.272 62.000 62.300 -0.046 0.000 0.945 49 V CB 1.072 32.857 31.823 -0.063 0.000 0.992 49 V HN 0.617 nan 8.190 nan 0.000 0.471 50 L N 7.736 128.941 121.223 -0.031 0.000 2.367 50 L HA 0.207 4.545 4.340 -0.003 0.000 0.275 50 L C -1.150 175.656 176.870 -0.108 0.000 1.129 50 L CA -1.390 53.421 54.840 -0.047 0.000 0.839 50 L CB 0.986 43.045 42.059 -0.001 0.000 1.133 50 L HN 0.444 nan 8.230 nan 0.000 0.453 51 P HA -0.181 nan 4.420 nan 0.000 0.216 51 P C 0.618 177.625 177.300 -0.489 0.000 1.150 51 P CA 1.501 64.379 63.100 -0.370 0.000 0.843 51 P CB 0.122 31.509 31.700 -0.521 0.000 0.787 52 H N -2.007 117.060 119.070 -0.004 0.000 2.512 52 H HA 0.425 4.979 4.556 -0.003 0.000 0.276 52 H C 1.296 176.632 175.328 0.014 0.000 1.126 52 H CA 0.478 56.527 56.048 0.002 0.000 1.060 52 H CB -0.084 29.676 29.762 -0.003 0.000 1.646 52 H HN 0.086 nan 8.280 nan 0.000 0.571 53 G N 1.312 110.140 108.800 0.046 0.000 2.782 53 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.228 53 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.228 53 G C 0.598 175.548 174.900 0.084 0.000 1.372 53 G CA -0.179 44.959 45.100 0.062 0.000 0.862 53 G HN 0.421 nan 8.290 nan 0.000 0.547 54 R N 0.284 120.838 120.500 0.089 0.000 2.237 54 R HA 0.447 4.786 4.340 -0.003 0.000 0.195 54 R C 1.984 178.350 176.300 0.109 0.000 0.956 54 R CA 1.386 57.547 56.100 0.103 0.000 1.029 54 R CB 0.460 30.822 30.300 0.103 0.000 0.972 54 R HN 1.994 nan 8.270 nan 0.000 0.493 55 G N 1.487 110.345 108.800 0.097 0.000 2.163 55 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.207 55 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.207 55 G C -1.052 173.892 174.900 0.073 0.000 2.263 55 G CA -0.336 44.819 45.100 0.092 0.000 1.616 55 G HN 0.240 nan 8.290 nan 0.000 0.521 56 K N 1.672 122.113 120.400 0.068 0.000 2.206 56 K HA 0.725 5.043 4.320 -0.003 0.000 0.264 56 K C -0.459 176.176 176.600 0.059 0.000 0.967 56 K CA -0.703 55.617 56.287 0.054 0.000 0.844 56 K CB 2.558 35.084 32.500 0.044 0.000 1.099 56 K HN 0.452 nan 8.250 nan 0.000 0.441 57 E N 1.314 121.546 120.200 0.054 0.000 2.415 57 E HA 0.046 4.394 4.350 -0.003 0.000 0.262 57 E C -0.174 176.467 176.600 0.068 0.000 1.038 57 E CA -0.319 56.118 56.400 0.063 0.000 0.921 57 E CB 0.668 30.398 29.700 0.050 0.000 0.950 57 E HN 0.695 nan 8.360 nan 0.000 0.438 58 A N 4.096 126.984 122.820 0.113 0.000 2.492 58 A HA 0.020 4.338 4.320 -0.003 0.000 0.254 58 A C -0.002 177.650 177.584 0.113 0.000 1.091 58 A CA -0.145 51.981 52.037 0.148 0.000 0.768 58 A CB 0.197 19.430 19.000 0.389 0.000 1.028 58 A HN 0.368 nan 8.150 nan 0.000 0.498 59 K N 3.008 123.429 120.400 0.034 0.000 2.339 59 K HA 0.344 4.662 4.320 -0.003 0.000 0.286 59 K C -0.586 176.067 176.600 0.088 0.000 1.050 59 K CA 0.330 56.630 56.287 0.022 0.000 0.956 59 K CB 0.846 33.278 32.500 -0.114 0.000 0.990 59 K HN 0.609 nan 8.250 nan 0.000 0.475 60 I N 1.680 122.314 120.570 0.106 0.000 2.493 60 I HA 0.357 4.525 4.170 -0.003 0.000 0.298 60 I C -0.052 176.017 176.117 -0.081 0.000 0.998 60 I CA -0.859 60.468 61.300 0.044 0.000 1.137 60 I CB 1.945 39.986 38.000 0.067 0.000 1.310 60 I HN 0.563 nan 8.210 nan 0.000 0.445 61 A N 5.496 128.095 122.820 -0.368 0.000 2.355 61 A HA 0.839 5.157 4.320 -0.003 0.000 0.324 61 A C -1.023 176.463 177.584 -0.164 0.000 1.117 61 A CA -0.543 51.239 52.037 -0.425 0.000 0.785 61 A CB 1.714 20.211 19.000 -0.839 0.000 1.254 61 A HN 0.421 nan 8.150 nan 0.000 0.453 62 V N 2.576 122.450 119.914 -0.066 0.000 2.487 62 V HA 0.385 4.503 4.120 -0.003 0.000 0.298 62 V C -0.630 175.482 176.094 0.031 0.000 1.028 62 V CA -0.160 62.143 62.300 0.005 0.000 0.860 62 V CB 1.408 33.230 31.823 -0.002 0.000 0.991 62 V HN 0.706 nan 8.190 nan 0.000 0.427 63 I N 4.669 125.278 120.570 0.066 0.000 2.312 63 I HA 0.833 5.001 4.170 -0.003 0.000 0.290 63 I C 0.714 176.850 176.117 0.031 0.000 1.008 63 I CA 0.240 61.572 61.300 0.053 0.000 1.226 63 I CB 1.335 39.378 38.000 0.071 0.000 1.371 63 I HN 0.806 nan 8.210 nan 0.000 0.468 64 G N 3.727 112.536 108.800 0.016 0.000 2.340 64 G HA2 0.607 4.565 3.960 -0.003 0.000 0.299 64 G HA3 0.607 4.565 3.960 -0.003 0.000 0.299 64 G C -1.149 173.753 174.900 0.004 0.000 1.291 64 G CA -0.390 44.716 45.100 0.010 0.000 0.841 64 G HN 0.514 nan 8.290 nan 0.000 0.500 65 T N -2.661 111.894 114.554 0.002 0.000 2.838 65 T HA 0.905 5.254 4.350 -0.003 0.000 0.292 65 T C 0.900 175.600 174.700 -0.000 0.000 1.113 65 T CA 0.449 62.548 62.100 -0.001 0.000 1.008 65 T CB 1.375 70.241 68.868 -0.003 0.000 1.259 65 T HN 2.669 nan 8.240 nan 0.000 0.520 66 G N 1.207 110.006 108.800 -0.001 0.000 2.509 66 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.256 66 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.256 66 G C 0.426 175.326 174.900 -0.001 0.000 1.152 66 G CA 0.871 45.971 45.100 -0.001 0.000 0.951 66 G HN 0.947 nan 8.290 nan 0.000 0.559 67 D N -0.355 120.045 120.400 -0.001 0.000 2.249 67 D HA 0.177 4.815 4.640 -0.003 0.000 0.205 67 D C 2.558 178.857 176.300 -0.000 0.000 0.962 67 D CA 1.211 55.210 54.000 -0.001 0.000 0.860 67 D CB -0.025 40.774 40.800 -0.001 0.000 0.955 67 D HN 0.334 nan 8.370 nan 0.000 0.505 68 L N 0.471 121.694 121.223 0.001 0.000 2.042 68 L HA -0.038 4.301 4.340 -0.003 0.000 0.210 68 L C 2.119 178.990 176.870 0.001 0.000 1.076 68 L CA 1.954 56.795 54.840 0.001 0.000 0.749 68 L CB -0.689 41.372 42.059 0.004 0.000 0.893 68 L HN 0.070 nan 8.230 nan 0.000 0.432 69 A N -1.562 121.259 122.820 0.001 0.000 2.014 69 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 69 A C 2.303 179.887 177.584 -0.000 0.000 1.163 69 A CA 1.290 53.327 52.037 0.000 0.000 0.652 69 A CB -0.359 18.641 19.000 0.000 0.000 0.808 69 A HN 0.432 nan 8.150 nan 0.000 0.449 70 K N -0.542 119.858 120.400 -0.000 0.000 2.062 70 K HA -0.095 4.224 4.320 -0.003 0.000 0.205 70 K C 2.275 178.875 176.600 -0.001 0.000 1.051 70 K CA 1.330 57.617 56.287 -0.000 0.000 0.941 70 K CB -0.147 32.353 32.500 -0.001 0.000 0.719 70 K HN 0.579 nan 8.250 nan 0.000 0.440 71 Q N 0.259 120.058 119.800 -0.001 0.000 2.050 71 Q HA -0.151 4.187 4.340 -0.003 0.000 0.202 71 Q C 2.205 178.204 176.000 -0.002 0.000 0.980 71 Q CA 1.559 57.361 55.803 -0.002 0.000 0.840 71 Q CB -0.211 28.526 28.738 -0.003 0.000 0.898 71 Q HN 0.309 nan 8.270 nan 0.000 0.424 72 A N 2.086 124.905 122.820 -0.002 0.000 1.883 72 A HA -0.272 4.047 4.320 -0.003 0.000 0.217 72 A C 1.972 179.555 177.584 -0.000 0.000 1.186 72 A CA 1.925 53.961 52.037 -0.002 0.000 0.624 72 A CB -0.707 18.291 19.000 -0.004 0.000 0.822 72 A HN 0.593 nan 8.150 nan 0.000 0.444 73 E N -0.232 119.969 120.200 0.000 0.000 2.274 73 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 73 E C 1.541 178.143 176.600 0.003 0.000 0.996 73 E CA 1.162 57.564 56.400 0.002 0.000 0.840 73 E CB -0.325 29.377 29.700 0.002 0.000 0.772 73 E HN 0.743 nan 8.360 nan 0.000 0.491 74 E N 0.813 121.014 120.200 0.001 0.000 2.152 74 E HA -0.044 4.305 4.350 -0.003 0.000 0.192 74 E C 1.791 178.392 176.600 0.002 0.000 0.983 74 E CA 0.735 57.136 56.400 0.002 0.000 0.818 74 E CB 0.037 29.737 29.700 0.000 0.000 0.758 74 E HN 0.330 nan 8.360 nan 0.000 0.467 75 L N -0.418 120.806 121.223 0.002 0.000 2.599 75 L HA 0.168 4.506 4.340 -0.003 0.000 0.230 75 L C 1.212 178.086 176.870 0.006 0.000 1.141 75 L CA 0.277 55.118 54.840 0.002 0.000 0.877 75 L CB 0.045 42.104 42.059 0.000 0.000 1.009 75 L HN 0.258 nan 8.230 nan 0.000 0.447 76 G N 0.344 109.148 108.800 0.007 0.000 2.136 76 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.242 76 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.242 76 G C 0.172 175.080 174.900 0.014 0.000 0.989 76 G CA -0.096 45.010 45.100 0.010 0.000 0.682 76 G HN 0.241 nan 8.290 nan 0.000 0.522 77 L N 0.385 121.614 121.223 0.011 0.000 2.439 77 L HA 0.515 4.853 4.340 -0.003 0.000 0.259 77 L C 1.150 178.025 176.870 0.008 0.000 1.129 77 L CA -0.775 54.072 54.840 0.012 0.000 0.803 77 L CB 0.672 42.731 42.059 -0.001 0.000 1.161 77 L HN 0.078 nan 8.230 nan 0.000 0.462 78 T N 1.292 115.850 114.554 0.006 0.000 2.916 78 T HA 0.262 4.610 4.350 -0.003 0.000 0.303 78 T C -0.097 174.576 174.700 -0.045 0.000 1.025 78 T CA -0.271 61.821 62.100 -0.014 0.000 1.142 78 T CB 0.765 69.591 68.868 -0.069 0.000 0.947 78 T HN 0.242 nan 8.240 nan 0.000 0.544 79 V N 5.162 125.062 119.914 -0.023 0.000 2.409 79 V HA 0.466 4.585 4.120 -0.003 0.000 0.291 79 V C -0.053 176.036 176.094 -0.009 0.000 1.020 79 V CA -0.784 61.507 62.300 -0.015 0.000 0.848 79 V CB 1.425 33.245 31.823 -0.005 0.000 0.990 79 V HN 0.765 nan 8.190 nan 0.000 0.430 80 I N 5.095 125.665 120.570 -0.001 0.000 2.362 80 I HA 0.497 4.665 4.170 -0.003 0.000 0.289 80 I C 0.423 176.543 176.117 0.006 0.000 0.994 80 I CA -0.458 60.847 61.300 0.009 0.000 1.158 80 I CB 1.392 39.410 38.000 0.030 0.000 1.315 80 I HN 0.520 nan 8.210 nan 0.000 0.451 81 R N 4.212 124.710 120.500 -0.003 0.000 2.531 81 R HA 0.215 4.554 4.340 -0.003 0.000 0.273 81 R C 1.371 177.660 176.300 -0.017 0.000 1.070 81 R CA -0.746 55.349 56.100 -0.008 0.000 1.112 81 R CB 0.904 31.198 30.300 -0.010 0.000 1.049 81 R HN 0.471 nan 8.270 nan 0.000 0.508 82 K N 2.119 122.508 120.400 -0.018 0.000 2.189 82 K HA -0.221 4.097 4.320 -0.003 0.000 0.207 82 K C 1.096 177.667 176.600 -0.049 0.000 1.046 82 K CA 1.850 58.120 56.287 -0.028 0.000 0.928 82 K CB 0.220 32.707 32.500 -0.021 0.000 0.720 82 K HN 0.609 nan 8.250 nan 0.000 0.458 83 E N -0.391 119.783 120.200 -0.043 0.000 2.371 83 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 83 E C 1.033 177.592 176.600 -0.069 0.000 1.012 83 E CA 0.663 57.031 56.400 -0.055 0.000 0.860 83 E CB -0.066 29.611 29.700 -0.038 0.000 0.811 83 E HN 0.456 nan 8.360 nan 0.000 0.502 84 E N 0.696 120.861 120.200 -0.059 0.000 2.442 84 E HA 0.121 4.469 4.350 -0.003 0.000 0.195 84 E C 1.997 178.546 176.600 -0.084 0.000 1.030 84 E CA -0.120 56.245 56.400 -0.058 0.000 0.869 84 E CB 0.012 29.694 29.700 -0.030 0.000 0.857 84 E HN 0.219 nan 8.360 nan 0.000 0.505 85 I N 1.654 122.156 120.570 -0.114 0.000 2.091 85 I HA -0.331 3.837 4.170 -0.003 0.000 0.239 85 I C 2.302 178.268 176.117 -0.252 0.000 1.061 85 I CA 1.506 62.721 61.300 -0.143 0.000 1.317 85 I CB -0.274 37.639 38.000 -0.145 0.000 1.031 85 I HN 0.137 nan 8.210 nan 0.000 0.401 86 E N 0.628 120.556 120.200 -0.455 0.000 2.077 86 E HA -0.249 4.100 4.350 -0.003 0.000 0.193 86 E C 2.059 178.523 176.600 -0.227 0.000 0.989 86 E CA 1.364 57.387 56.400 -0.629 0.000 0.800 86 E CB -0.172 29.178 29.700 -0.584 0.000 0.746 86 E HN 0.569 nan 8.360 nan 0.000 0.452 87 E N 0.476 120.590 120.200 -0.143 0.000 2.204 87 E HA -0.152 4.197 4.350 -0.003 0.000 0.195 87 E C 2.102 178.686 176.600 -0.028 0.000 0.990 87 E CA 0.646 57.008 56.400 -0.062 0.000 0.821 87 E CB 0.006 29.675 29.700 -0.052 0.000 0.750 87 E HN 0.267 nan 8.360 nan 0.000 0.477 88 L N -0.240 120.965 121.223 -0.030 0.000 2.249 88 L HA 0.067 4.405 4.340 -0.003 0.000 0.207 88 L C 2.443 179.332 176.870 0.031 0.000 1.090 88 L CA 0.642 55.483 54.840 0.001 0.000 0.802 88 L CB -0.196 41.862 42.059 -0.001 0.000 0.947 88 L HN 0.175 nan 8.230 nan 0.000 0.453 89 G N -0.037 108.803 108.800 0.067 0.000 2.559 89 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.216 89 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.216 89 G C 1.521 176.505 174.900 0.140 0.000 1.126 89 G CA 0.321 45.519 45.100 0.163 0.000 0.778 89 G HN 0.312 nan 8.290 nan 0.000 0.543 90 K N -0.518 119.940 120.400 0.097 0.000 2.355 90 K HA 0.099 4.417 4.320 -0.003 0.000 0.198 90 K C 0.249 176.873 176.600 0.040 0.000 1.039 90 K CA -0.195 56.135 56.287 0.071 0.000 1.075 90 K CB 0.501 33.039 32.500 0.065 0.000 0.870 90 K HN 0.084 nan 8.250 nan 0.000 0.540 91 N N 1.706 120.425 118.700 0.032 0.000 2.904 91 N HA 0.118 4.856 4.740 -0.003 0.000 0.257 91 N C 0.029 175.552 175.510 0.023 0.000 1.363 91 N CA -0.074 52.990 53.050 0.022 0.000 0.856 91 N CB 0.553 39.050 38.487 0.017 0.000 1.166 91 N HN -0.084 nan 8.380 nan 0.000 0.499 92 K N 0.545 120.958 120.400 0.021 0.000 2.283 92 K HA -0.078 4.240 4.320 -0.003 0.000 0.202 92 K C 1.614 178.224 176.600 0.016 0.000 1.048 92 K CA 0.484 56.782 56.287 0.017 0.000 0.948 92 K CB 0.443 32.951 32.500 0.013 0.000 0.742 92 K HN 0.363 nan 8.250 nan 0.000 0.458 93 R N 1.977 122.486 120.500 0.016 0.000 2.091 93 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 93 R C 2.222 178.535 176.300 0.022 0.000 1.136 93 R CA 1.742 57.852 56.100 0.016 0.000 0.959 93 R CB 0.027 30.335 30.300 0.013 0.000 0.856 93 R HN 0.029 nan 8.270 nan 0.000 0.437 94 K N -0.000 120.414 120.400 0.024 0.000 2.031 94 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 94 K C 2.068 178.694 176.600 0.044 0.000 1.049 94 K CA 1.060 57.367 56.287 0.033 0.000 0.939 94 K CB -0.191 32.327 32.500 0.030 0.000 0.717 94 K HN 0.133 nan 8.250 nan 0.000 0.438 95 L N 2.089 123.333 121.223 0.036 0.000 2.013 95 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 95 L C 2.265 179.161 176.870 0.044 0.000 1.073 95 L CA 1.728 56.589 54.840 0.035 0.000 0.753 95 L CB -0.518 41.549 42.059 0.014 0.000 0.890 95 L HN 0.163 nan 8.230 nan 0.000 0.432 96 R N -0.670 119.850 120.500 0.033 0.000 2.105 96 R HA -0.176 4.162 4.340 -0.003 0.000 0.239 96 R C 2.311 178.643 176.300 0.054 0.000 1.135 96 R CA 1.708 57.828 56.100 0.033 0.000 0.967 96 R CB -0.136 30.177 30.300 0.021 0.000 0.861 96 R HN 0.443 nan 8.270 nan 0.000 0.442 97 K N 0.161 120.595 120.400 0.057 0.000 2.025 97 K HA -0.077 4.241 4.320 -0.003 0.000 0.207 97 K C 2.061 178.727 176.600 0.110 0.000 1.049 97 K CA 1.172 57.497 56.287 0.063 0.000 0.933 97 K CB -0.067 32.464 32.500 0.052 0.000 0.714 97 K HN 0.162 nan 8.250 nan 0.000 0.438 98 I N 0.829 121.492 120.570 0.154 0.000 2.361 98 I HA -0.242 3.927 4.170 -0.003 0.000 0.251 98 I C 2.335 178.708 176.117 0.427 0.000 1.133 98 I CA 0.911 62.382 61.300 0.285 0.000 1.413 98 I CB -0.239 37.905 38.000 0.239 0.000 1.073 98 I HN 0.157 nan 8.210 nan 0.000 0.424 99 A N 0.338 123.330 122.820 0.286 0.000 2.016 99 A HA -0.179 4.140 4.320 -0.003 0.000 0.217 99 A C 2.383 180.100 177.584 0.221 0.000 1.162 99 A CA 1.151 53.376 52.037 0.314 0.000 0.662 99 A CB -0.322 18.743 19.000 0.108 0.000 0.812 99 A HN 0.313 nan 8.150 nan 0.000 0.450 100 K N -0.018 120.457 120.400 0.125 0.000 2.062 100 K HA 0.012 4.331 4.320 -0.003 0.000 0.205 100 K C 1.900 178.499 176.600 -0.002 0.000 1.051 100 K CA 1.084 57.401 56.287 0.049 0.000 0.941 100 K CB -0.263 32.253 32.500 0.026 0.000 0.719 100 K HN 0.321 nan 8.250 nan 0.000 0.440 101 A N 0.628 123.433 122.820 -0.025 0.000 2.209 101 A HA -0.017 4.301 4.320 -0.003 0.000 0.212 101 A C -0.243 177.023 177.584 -0.530 0.000 1.158 101 A CA 0.613 52.516 52.037 -0.224 0.000 0.742 101 A CB -0.342 18.527 19.000 -0.217 0.000 0.790 101 A HN 0.400 nan 8.150 nan 0.000 0.472 102 H N -2.048 116.985 119.070 -0.062 0.000 2.690 102 H HA 0.377 4.932 4.556 -0.002 0.000 0.368 102 H C -0.115 175.098 175.328 -0.192 0.000 1.150 102 H CA -0.708 55.217 56.048 -0.204 0.000 1.174 102 H CB 1.603 31.034 29.762 -0.552 0.000 1.684 102 H HN 0.079 nan 8.280 nan 0.000 0.538 103 D N 1.250 121.541 120.400 -0.182 0.000 2.262 103 D HA 0.031 4.669 4.640 -0.003 0.000 0.212 103 D C -0.301 175.614 176.300 -0.641 0.000 0.964 103 D CA 1.133 54.886 54.000 -0.410 0.000 0.875 103 D CB 0.683 41.198 40.800 -0.474 0.000 0.996 103 D HN 0.156 nan 8.370 nan 0.000 0.497 104 F N -0.557 119.372 119.950 -0.034 0.000 2.603 104 F HA 0.462 4.988 4.527 -0.002 0.000 0.317 104 F C -0.650 175.048 175.800 -0.170 0.000 1.066 104 F CA -1.014 56.992 58.000 0.009 0.000 0.941 104 F CB 1.590 40.591 39.000 0.003 0.000 1.291 104 F HN -0.349 nan 8.300 nan 0.000 0.472 105 F N 2.086 122.163 119.950 0.211 0.000 2.556 105 F HA 0.667 5.192 4.527 -0.003 0.000 0.314 105 F C -0.531 175.321 175.800 0.087 0.000 1.106 105 F CA -0.784 57.273 58.000 0.095 0.000 0.911 105 F CB 1.838 40.864 39.000 0.044 0.000 1.190 105 F HN 0.142 nan 8.300 nan 0.000 0.448 106 I N 2.288 122.971 120.570 0.188 0.000 2.530 106 I HA 0.808 4.976 4.170 -0.003 0.000 0.297 106 I C -0.739 175.444 176.117 0.111 0.000 1.011 106 I CA -0.747 60.622 61.300 0.116 0.000 1.107 106 I CB 1.983 40.015 38.000 0.053 0.000 1.285 106 I HN 0.694 nan 8.210 nan 0.000 0.436 107 A N 4.845 127.714 122.820 0.081 0.000 2.486 107 A HA 0.453 4.771 4.320 -0.003 0.000 0.300 107 A C -0.802 176.804 177.584 0.038 0.000 1.048 107 A CA -0.560 51.515 52.037 0.063 0.000 0.696 107 A CB 1.554 20.592 19.000 0.063 0.000 1.278 107 A HN 0.695 nan 8.150 nan 0.000 0.405 108 Q N 1.386 121.203 119.800 0.028 0.000 2.269 108 Q HA 0.222 4.560 4.340 -0.003 0.000 0.300 108 Q C 1.248 177.259 176.000 0.018 0.000 1.070 108 Q CA 0.560 56.374 55.803 0.018 0.000 0.957 108 Q CB 0.691 29.438 28.738 0.014 0.000 1.131 108 Q HN 1.012 nan 8.270 nan 0.000 0.377 109 A N 4.566 127.395 122.820 0.015 0.000 1.972 109 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 109 A C 1.332 178.924 177.584 0.013 0.000 1.169 109 A CA 1.733 53.779 52.037 0.015 0.000 0.635 109 A CB -0.298 18.709 19.000 0.011 0.000 0.810 109 A HN 0.993 nan 8.150 nan 0.000 0.446 110 D N 0.240 120.647 120.400 0.011 0.000 2.310 110 D HA -0.095 4.543 4.640 -0.003 0.000 0.212 110 D C 1.382 177.691 176.300 0.014 0.000 0.965 110 D CA 0.637 54.644 54.000 0.011 0.000 0.879 110 D CB -0.336 40.469 40.800 0.008 0.000 0.921 110 D HN 0.512 nan 8.370 nan 0.000 0.510 111 L N -0.112 121.120 121.223 0.015 0.000 2.612 111 L HA 0.103 4.441 4.340 -0.003 0.000 0.230 111 L C 2.036 178.920 176.870 0.023 0.000 1.140 111 L CA -0.205 54.646 54.840 0.018 0.000 0.896 111 L CB -0.148 41.919 42.059 0.014 0.000 1.065 111 L HN -0.104 nan 8.230 nan 0.000 0.447 112 M N 0.120 119.733 119.600 0.021 0.000 2.229 112 M HA -0.037 4.441 4.480 -0.003 0.000 0.264 112 M C -0.181 176.132 176.300 0.023 0.000 1.063 112 M CA 1.419 56.731 55.300 0.020 0.000 1.114 112 M CB -1.810 30.799 32.600 0.016 0.000 1.387 112 M HN 0.047 nan 8.290 nan 0.000 0.420 113 P HA -0.084 nan 4.420 nan 0.000 0.215 113 P C 1.895 179.230 177.300 0.059 0.000 1.157 113 P CA 1.057 64.174 63.100 0.030 0.000 0.863 113 P CB -0.114 31.602 31.700 0.025 0.000 0.787 114 L N -1.180 120.092 121.223 0.082 0.000 2.012 114 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 114 L C 2.465 179.450 176.870 0.192 0.000 1.073 114 L CA 1.482 56.418 54.840 0.160 0.000 0.748 114 L CB -0.901 41.216 42.059 0.097 0.000 0.891 114 L HN -0.078 nan 8.230 nan 0.000 0.431 115 I N -0.163 120.462 120.570 0.091 0.000 2.151 115 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 115 I C 2.649 178.795 176.117 0.048 0.000 1.080 115 I CA 1.618 62.953 61.300 0.059 0.000 1.339 115 I CB -1.040 36.969 38.000 0.016 0.000 1.039 115 I HN 0.321 nan 8.210 nan 0.000 0.409 116 G N 0.480 109.297 108.800 0.029 0.000 2.446 116 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.217 116 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.217 116 G C 1.800 176.690 174.900 -0.016 0.000 1.168 116 G CA 0.730 45.830 45.100 -0.001 0.000 0.771 116 G HN 0.301 nan 8.290 nan 0.000 0.551 117 R N -1.306 119.188 120.500 -0.010 0.000 2.148 117 R HA 0.011 4.350 4.340 -0.003 0.000 0.227 117 R C 1.773 177.910 176.300 -0.272 0.000 1.103 117 R CA 1.076 57.094 56.100 -0.138 0.000 0.983 117 R CB -0.131 30.071 30.300 -0.162 0.000 0.874 117 R HN 0.512 nan 8.270 nan 0.000 0.451 118 Y N -2.089 118.193 120.300 -0.030 0.000 2.535 118 Y HA 0.234 4.782 4.550 -0.003 0.000 0.264 118 Y C 1.662 177.537 175.900 -0.041 0.000 1.087 118 Y CA 0.246 58.328 58.100 -0.030 0.000 1.285 118 Y CB 0.632 39.077 38.460 -0.026 0.000 1.200 118 Y HN -0.082 nan 8.280 nan 0.000 0.514 119 M N -1.467 118.188 119.600 0.093 0.000 2.338 119 M HA 0.250 4.728 4.480 -0.003 0.000 0.276 119 M C 2.149 178.422 176.300 -0.046 0.000 1.057 119 M CA 0.527 55.829 55.300 0.003 0.000 1.079 119 M CB 0.351 32.925 32.600 -0.043 0.000 1.547 119 M HN 0.237 nan 8.290 nan 0.000 0.549 120 G N 0.578 109.356 108.800 -0.037 0.000 2.475 120 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.220 120 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.220 120 G C 1.434 176.304 174.900 -0.050 0.000 1.125 120 G CA 1.146 46.216 45.100 -0.050 0.000 0.755 120 G HN 0.335 nan 8.290 nan 0.000 0.565 121 V N 0.305 120.193 119.914 -0.043 0.000 2.809 121 V HA 0.063 4.181 4.120 -0.003 0.000 0.256 121 V C 2.405 178.478 176.094 -0.035 0.000 1.080 121 V CA 1.326 63.603 62.300 -0.038 0.000 1.102 121 V CB -0.140 31.661 31.823 -0.036 0.000 0.705 121 V HN 0.468 nan 8.190 nan 0.000 0.475 122 I N -1.368 119.177 120.570 -0.043 0.000 2.927 122 I HA 0.006 4.174 4.170 -0.003 0.000 0.268 122 I C 2.021 178.098 176.117 -0.067 0.000 1.153 122 I CA 0.651 61.924 61.300 -0.044 0.000 1.459 122 I CB 0.065 38.043 38.000 -0.037 0.000 1.149 122 I HN 0.208 nan 8.210 nan 0.000 0.443 123 L N 0.447 121.607 121.223 -0.105 0.000 2.162 123 L HA 0.046 4.385 4.340 -0.003 0.000 0.205 123 L C 2.606 179.423 176.870 -0.089 0.000 1.086 123 L CA 1.325 56.076 54.840 -0.149 0.000 0.778 123 L CB -0.872 41.031 42.059 -0.260 0.000 0.928 123 L HN 0.263 nan 8.230 nan 0.000 0.446 124 G N 0.698 109.460 108.800 -0.064 0.000 2.394 124 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.215 124 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.215 124 G C -0.578 174.307 174.900 -0.026 0.000 1.165 124 G CA 0.396 45.473 45.100 -0.039 0.000 0.784 124 G HN 0.306 nan 8.290 nan 0.000 0.535 125 P HA -0.025 nan 4.420 nan 0.000 0.219 125 P C 1.590 178.882 177.300 -0.013 0.000 1.146 125 P CA 0.805 63.895 63.100 -0.017 0.000 0.808 125 P CB 0.081 31.771 31.700 -0.017 0.000 0.779 126 R N -1.640 118.851 120.500 -0.015 0.000 2.356 126 R HA 0.277 4.615 4.340 -0.003 0.000 0.234 126 R C 1.022 177.321 176.300 -0.003 0.000 0.929 126 R CA 0.501 56.597 56.100 -0.007 0.000 1.084 126 R CB -0.406 29.892 30.300 -0.003 0.000 1.105 126 R HN 0.092 nan 8.270 nan 0.000 0.515 127 G N 1.689 110.487 108.800 -0.003 0.000 2.203 127 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.263 127 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.263 127 G C 0.509 175.424 174.900 0.025 0.000 1.012 127 G CA 0.296 45.401 45.100 0.008 0.000 0.749 127 G HN 0.211 nan 8.290 nan 0.000 0.512 128 K N -0.501 119.908 120.400 0.015 0.000 2.514 128 K HA 0.292 4.610 4.320 -0.003 0.000 0.207 128 K C 1.056 177.652 176.600 -0.007 0.000 1.035 128 K CA -0.478 55.843 56.287 0.057 0.000 1.113 128 K CB 0.230 32.763 32.500 0.055 0.000 0.846 128 K HN 0.308 nan 8.250 nan 0.000 0.491 129 M N 2.685 122.282 119.600 -0.005 0.000 2.252 129 M HA 0.091 4.570 4.480 -0.003 0.000 0.348 129 M C -2.081 174.250 176.300 0.052 0.000 1.334 129 M CA -2.443 52.844 55.300 -0.021 0.000 1.071 129 M CB -0.290 32.307 32.600 -0.005 0.000 1.763 129 M HN -0.082 nan 8.290 nan 0.000 0.452 130 P HA 0.125 nan 4.420 nan 0.000 0.270 130 P C -0.880 176.485 177.300 0.108 0.000 1.223 130 P CA -0.103 63.082 63.100 0.141 0.000 0.785 130 P CB 0.411 32.178 31.700 0.112 0.000 0.923 131 K N 2.760 123.233 120.400 0.123 0.000 2.227 131 K HA 0.340 4.658 4.320 -0.003 0.000 0.280 131 K C -2.077 174.555 176.600 0.053 0.000 1.041 131 K CA -1.635 54.697 56.287 0.075 0.000 0.905 131 K CB 0.325 32.864 32.500 0.065 0.000 1.068 131 K HN 0.404 nan 8.250 nan 0.000 0.470 132 P HA 0.159 nan 4.420 nan 0.000 0.288 132 P C -1.064 176.246 177.300 0.017 0.000 1.267 132 P CA -0.622 62.494 63.100 0.027 0.000 0.815 132 P CB 1.329 33.042 31.700 0.021 0.000 0.989 133 V N -0.344 119.578 119.914 0.015 0.000 2.841 133 V HA 0.576 4.694 4.120 -0.003 0.000 0.310 133 V C -2.772 173.326 176.094 0.006 0.000 1.090 133 V CA -3.103 59.201 62.300 0.007 0.000 0.930 133 V CB 1.687 33.513 31.823 0.005 0.000 1.014 133 V HN 0.339 nan 8.190 nan 0.000 0.425 134 P HA 0.102 nan 4.420 nan 0.000 0.266 134 P C 0.935 178.236 177.300 0.003 0.000 1.193 134 P CA 0.649 63.750 63.100 0.003 0.000 0.770 134 P CB 1.051 32.751 31.700 0.000 0.000 0.836 135 A N 3.440 126.262 122.820 0.003 0.000 2.084 135 A HA -0.207 4.111 4.320 -0.003 0.000 0.221 135 A C 1.384 178.969 177.584 0.001 0.000 1.161 135 A CA 1.755 53.794 52.037 0.003 0.000 0.653 135 A CB -1.008 17.994 19.000 0.003 0.000 0.802 135 A HN 0.729 nan 8.150 nan 0.000 0.457 136 N N -0.554 118.146 118.700 0.000 0.000 2.238 136 N HA 0.378 5.116 4.740 -0.003 0.000 0.222 136 N C 0.236 175.745 175.510 -0.002 0.000 1.133 136 N CA 0.489 53.538 53.050 -0.001 0.000 0.854 136 N CB -0.402 38.085 38.487 -0.001 0.000 1.041 136 N HN 0.316 nan 8.380 nan 0.000 0.510 137 A N 0.871 123.690 122.820 -0.002 0.000 2.346 137 A HA 0.188 4.506 4.320 -0.003 0.000 0.252 137 A C 0.179 177.760 177.584 -0.005 0.000 1.089 137 A CA -0.560 51.475 52.037 -0.004 0.000 0.797 137 A CB 0.063 19.060 19.000 -0.004 0.000 1.047 137 A HN 0.513 nan 8.150 nan 0.000 0.494 138 N N 0.664 119.359 118.700 -0.007 0.000 2.439 138 N HA 0.322 5.060 4.740 -0.003 0.000 0.249 138 N C 0.513 176.016 175.510 -0.011 0.000 1.003 138 N CA -0.367 52.678 53.050 -0.009 0.000 0.942 138 N CB 0.361 38.842 38.487 -0.009 0.000 1.115 138 N HN 0.605 nan 8.380 nan 0.000 0.505 139 I N 1.395 121.959 120.570 -0.011 0.000 3.883 139 I HA 0.115 4.283 4.170 -0.003 0.000 0.326 139 I C 1.970 178.076 176.117 -0.018 0.000 1.283 139 I CA -0.251 61.040 61.300 -0.014 0.000 1.161 139 I CB 0.092 38.085 38.000 -0.011 0.000 1.012 139 I HN 0.420 nan 8.210 nan 0.000 0.421 140 K N 2.092 122.483 120.400 -0.016 0.000 2.057 140 K HA -0.059 4.259 4.320 -0.003 0.000 0.207 140 K C -0.483 176.103 176.600 -0.023 0.000 1.049 140 K CA 1.689 57.966 56.287 -0.017 0.000 0.931 140 K CB -0.882 31.611 32.500 -0.013 0.000 0.714 140 K HN 0.278 nan 8.250 nan 0.000 0.440 141 P HA -0.192 nan 4.420 nan 0.000 0.216 141 P C 1.309 178.582 177.300 -0.045 0.000 1.153 141 P CA 1.018 64.099 63.100 -0.032 0.000 0.858 141 P CB 0.025 31.708 31.700 -0.028 0.000 0.789 142 L N -0.902 120.293 121.223 -0.047 0.000 2.072 142 L HA -0.083 4.256 4.340 -0.003 0.000 0.205 142 L C 2.231 179.053 176.870 -0.080 0.000 1.079 142 L CA 1.666 56.466 54.840 -0.067 0.000 0.752 142 L CB -1.096 40.931 42.059 -0.055 0.000 0.906 142 L HN -0.214 nan 8.230 nan 0.000 0.436 143 V N -0.139 119.742 119.914 -0.055 0.000 2.343 143 V HA -0.270 3.849 4.120 -0.003 0.000 0.247 143 V C 2.537 178.600 176.094 -0.050 0.000 1.051 143 V CA 1.945 64.216 62.300 -0.048 0.000 1.036 143 V CB -0.528 31.280 31.823 -0.025 0.000 0.654 143 V HN 0.499 nan 8.190 nan 0.000 0.451 144 E N -0.173 120.001 120.200 -0.043 0.000 2.038 144 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 144 E C 2.472 179.039 176.600 -0.055 0.000 1.000 144 E CA 1.446 57.824 56.400 -0.037 0.000 0.803 144 E CB -0.177 29.505 29.700 -0.030 0.000 0.750 144 E HN 0.542 nan 8.360 nan 0.000 0.448 145 R N 0.551 121.005 120.500 -0.076 0.000 2.082 145 R HA -0.133 4.205 4.340 -0.003 0.000 0.234 145 R C 2.555 178.764 176.300 -0.152 0.000 1.136 145 R CA 1.271 57.310 56.100 -0.102 0.000 0.935 145 R CB -0.487 29.746 30.300 -0.113 0.000 0.842 145 R HN 0.162 nan 8.270 nan 0.000 0.430 146 L N 0.821 121.907 121.223 -0.229 0.000 2.187 146 L HA -0.188 4.150 4.340 -0.003 0.000 0.213 146 L C 2.104 178.861 176.870 -0.187 0.000 1.100 146 L CA 1.280 55.869 54.840 -0.419 0.000 0.765 146 L CB -0.326 41.406 42.059 -0.545 0.000 0.904 146 L HN 0.185 nan 8.230 nan 0.000 0.437 147 K N 0.209 120.577 120.400 -0.052 0.000 2.362 147 K HA -0.110 4.208 4.320 -0.003 0.000 0.200 147 K C 1.244 177.877 176.600 0.056 0.000 1.046 147 K CA 0.898 57.207 56.287 0.037 0.000 0.952 147 K CB 0.115 32.629 32.500 0.024 0.000 0.753 147 K HN 0.289 nan 8.250 nan 0.000 0.466 148 K N 0.106 120.516 120.400 0.016 0.000 2.414 148 K HA 0.109 4.427 4.320 -0.003 0.000 0.204 148 K C -0.392 176.229 176.600 0.034 0.000 1.026 148 K CA -0.000 56.303 56.287 0.028 0.000 1.108 148 K CB 1.358 33.855 32.500 -0.004 0.000 0.855 148 K HN -0.094 nan 8.250 nan 0.000 0.517 149 T N 1.718 116.300 114.554 0.047 0.000 2.875 149 T HA 0.356 4.705 4.350 -0.003 0.000 0.284 149 T C -0.187 174.658 174.700 0.242 0.000 0.995 149 T CA -0.658 61.480 62.100 0.064 0.000 1.060 149 T CB 1.630 70.413 68.868 -0.142 0.000 0.967 149 T HN -0.017 nan 8.240 nan 0.000 0.476 150 V N 0.445 120.463 119.914 0.172 0.000 2.914 150 V HA 0.851 4.969 4.120 -0.003 0.000 0.314 150 V C -0.578 175.599 176.094 0.139 0.000 1.084 150 V CA -1.030 61.374 62.300 0.173 0.000 0.963 150 V CB 1.802 33.699 31.823 0.124 0.000 1.025 150 V HN 0.587 nan 8.190 nan 0.000 0.432 151 V N 3.768 123.754 119.914 0.120 0.000 2.417 151 V HA 0.505 4.624 4.120 -0.003 0.000 0.291 151 V C -0.044 176.060 176.094 0.017 0.000 1.024 151 V CA -0.390 61.953 62.300 0.070 0.000 0.861 151 V CB 1.436 33.308 31.823 0.081 0.000 0.985 151 V HN 0.769 nan 8.190 nan 0.000 0.436 152 I N 4.668 125.206 120.570 -0.053 0.000 2.315 152 I HA 0.388 4.556 4.170 -0.003 0.000 0.291 152 I C 0.177 176.216 176.117 -0.131 0.000 1.006 152 I CA 0.088 61.290 61.300 -0.163 0.000 1.265 152 I CB 0.810 38.579 38.000 -0.384 0.000 1.387 152 I HN 0.710 nan 8.210 nan 0.000 0.475 153 N N 3.912 122.560 118.700 -0.086 0.000 2.558 153 N HA 0.140 4.878 4.740 -0.003 0.000 0.285 153 N C 0.725 176.204 175.510 -0.051 0.000 1.112 153 N CA -0.220 52.793 53.050 -0.062 0.000 0.857 153 N CB 1.355 39.823 38.487 -0.033 0.000 1.376 153 N HN 0.687 nan 8.380 nan 0.000 0.526 154 T N 0.853 115.384 114.554 -0.039 0.000 2.812 154 T HA 0.035 4.383 4.350 -0.003 0.000 0.264 154 T C 1.103 175.757 174.700 -0.078 0.000 1.042 154 T CA 0.778 62.856 62.100 -0.036 0.000 1.140 154 T CB 0.086 68.978 68.868 0.041 0.000 0.870 154 T HN 0.755 nan 8.240 nan 0.000 0.445 155 R N 1.398 121.876 120.500 -0.037 0.000 4.063 155 R HA -0.161 4.177 4.340 -0.003 0.000 0.274 155 R C -0.024 176.273 176.300 -0.005 0.000 0.242 155 R CA 1.607 57.693 56.100 -0.023 0.000 0.950 155 R CB -1.638 28.643 30.300 -0.032 0.000 1.029 155 R HN 0.648 nan 8.270 nan 0.000 0.546 156 D N 1.429 121.830 120.400 0.001 0.000 2.571 156 D HA 0.189 4.828 4.640 -0.003 0.000 0.239 156 D C -0.640 175.683 176.300 0.037 0.000 1.267 156 D CA -0.072 53.941 54.000 0.022 0.000 0.823 156 D CB 0.264 41.078 40.800 0.023 0.000 1.056 156 D HN 0.261 nan 8.370 nan 0.000 0.494 157 K N 1.323 121.738 120.400 0.026 0.000 2.098 157 K HA 0.390 4.708 4.320 -0.003 0.000 0.258 157 K C -2.300 174.360 176.600 0.101 0.000 0.973 157 K CA -1.849 54.495 56.287 0.096 0.000 0.898 157 K CB 1.561 34.126 32.500 0.109 0.000 1.057 157 K HN -0.124 nan 8.250 nan 0.000 0.447 158 P HA 0.078 nan 4.420 nan 0.000 0.208 158 P C -1.775 175.676 177.300 0.253 0.000 1.837 158 P CA -0.087 63.109 63.100 0.159 0.000 0.953 158 P CB -0.360 31.400 31.700 0.100 0.000 1.870 159 Y N -0.170 120.176 120.300 0.077 0.000 2.702 159 Y HA 0.725 5.273 4.550 -0.003 0.000 0.336 159 Y C -1.937 174.041 175.900 0.131 0.000 1.203 159 Y CA -2.086 56.019 58.100 0.009 0.000 1.072 159 Y CB 0.631 39.060 38.460 -0.051 0.000 1.327 159 Y HN -0.030 nan 8.280 nan 0.000 0.456 160 F N -0.292 119.676 119.950 0.030 0.000 2.668 160 F HA 0.719 5.244 4.527 -0.003 0.000 0.309 160 F C -1.568 174.265 175.800 0.056 0.000 1.117 160 F CA -1.149 56.807 58.000 -0.073 0.000 0.951 160 F CB 2.288 41.277 39.000 -0.019 0.000 1.323 160 F HN 0.753 nan 8.300 nan 0.000 0.451 161 Q N 2.486 122.469 119.800 0.305 0.000 2.310 161 Q HA 0.722 5.060 4.340 -0.003 0.000 0.270 161 Q C -1.960 174.222 176.000 0.304 0.000 1.025 161 Q CA -0.879 55.067 55.803 0.238 0.000 0.772 161 Q CB 2.452 31.296 28.738 0.176 0.000 1.253 161 Q HN 0.799 nan 8.270 nan 0.000 0.450 162 V N 2.080 122.211 119.914 0.362 0.000 2.769 162 V HA 0.531 4.650 4.120 -0.003 0.000 0.312 162 V C -0.463 175.793 176.094 0.270 0.000 1.061 162 V CA -1.248 61.239 62.300 0.312 0.000 0.931 162 V CB 1.441 33.480 31.823 0.360 0.000 1.010 162 V HN 0.778 nan 8.190 nan 0.000 0.433 163 L N 4.186 125.532 121.223 0.204 0.000 2.367 163 L HA 0.495 4.833 4.340 -0.003 0.000 0.275 163 L C 0.744 177.734 176.870 0.200 0.000 1.129 163 L CA 0.643 55.598 54.840 0.193 0.000 0.839 163 L CB 1.446 43.593 42.059 0.147 0.000 1.133 163 L HN 0.727 nan 8.230 nan 0.000 0.453 164 V N 1.896 121.943 119.914 0.221 0.000 3.432 164 V HA 0.854 4.972 4.120 -0.003 0.000 0.298 164 V C 0.539 176.727 176.094 0.156 0.000 1.464 164 V CA 0.446 62.845 62.300 0.165 0.000 1.046 164 V CB -0.534 31.365 31.823 0.127 0.000 0.887 164 V HN 1.089 nan 8.190 nan 0.000 0.441 165 G N 1.184 110.112 108.800 0.214 0.000 2.344 165 G HA2 0.378 4.336 3.960 -0.003 0.000 0.282 165 G HA3 0.378 4.336 3.960 -0.003 0.000 0.282 165 G C -1.833 173.242 174.900 0.292 0.000 1.281 165 G CA -0.100 45.126 45.100 0.209 0.000 0.877 165 G HN 0.736 nan 8.290 nan 0.000 0.494 166 N N -1.293 117.584 118.700 0.294 0.000 2.831 166 N HA 0.366 5.104 4.740 -0.003 0.000 0.276 166 N C 0.339 176.041 175.510 0.320 0.000 1.416 166 N CA -0.522 52.683 53.050 0.258 0.000 0.799 166 N CB 0.988 39.547 38.487 0.120 0.000 1.554 166 N HN 0.540 nan 8.380 nan 0.000 0.541 167 E N -0.515 119.761 120.200 0.128 0.000 2.401 167 E HA -0.066 4.282 4.350 -0.003 0.000 0.199 167 E C 0.220 176.896 176.600 0.128 0.000 1.023 167 E CA 0.895 57.380 56.400 0.143 0.000 0.859 167 E CB -0.073 29.606 29.700 -0.034 0.000 0.780 167 E HN 0.436 nan 8.360 nan 0.000 0.523 168 K N -0.310 120.148 120.400 0.098 0.000 2.387 168 K HA 0.179 4.498 4.320 -0.003 0.000 0.198 168 K C 0.245 176.878 176.600 0.055 0.000 1.022 168 K CA 0.051 56.375 56.287 0.062 0.000 1.128 168 K CB 0.434 32.960 32.500 0.043 0.000 0.853 168 K HN 0.055 nan 8.250 nan 0.000 0.523 169 M N 0.173 119.815 119.600 0.070 0.000 2.762 169 M HA 0.172 4.651 4.480 -0.003 0.000 0.306 169 M C 0.393 176.686 176.300 -0.012 0.000 1.223 169 M CA -0.877 54.434 55.300 0.020 0.000 0.896 169 M CB 1.767 34.384 32.600 0.028 0.000 1.684 169 M HN -0.057 nan 8.290 nan 0.000 0.491 170 T N -3.394 111.121 114.554 -0.066 0.000 2.899 170 T HA 0.210 4.558 4.350 -0.003 0.000 0.284 170 T C 0.376 175.008 174.700 -0.112 0.000 1.004 170 T CA -0.736 61.319 62.100 -0.075 0.000 1.043 170 T CB 0.714 69.531 68.868 -0.086 0.000 1.013 170 T HN 0.570 nan 8.240 nan 0.000 0.518 171 D N 0.353 120.688 120.400 -0.108 0.000 2.190 171 D HA -0.101 4.538 4.640 -0.003 0.000 0.200 171 D C 1.833 178.053 176.300 -0.133 0.000 0.992 171 D CA 1.325 55.238 54.000 -0.145 0.000 0.854 171 D CB -0.173 40.568 40.800 -0.098 0.000 0.936 171 D HN 0.783 nan 8.370 nan 0.000 0.462 172 E N 0.311 120.447 120.200 -0.107 0.000 2.106 172 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 172 E C 1.993 178.537 176.600 -0.093 0.000 0.984 172 E CA 0.960 57.306 56.400 -0.090 0.000 0.806 172 E CB 0.023 29.672 29.700 -0.085 0.000 0.750 172 E HN 0.336 nan 8.360 nan 0.000 0.458 173 Q N -0.472 119.236 119.800 -0.155 0.000 2.049 173 Q HA -0.104 4.234 4.340 -0.003 0.000 0.198 173 Q C 2.014 178.020 176.000 0.009 0.000 0.971 173 Q CA 1.093 56.794 55.803 -0.170 0.000 0.833 173 Q CB -0.060 28.496 28.738 -0.303 0.000 0.896 173 Q HN 0.315 nan 8.270 nan 0.000 0.434 174 I N 0.364 120.873 120.570 -0.101 0.000 2.194 174 I HA -0.236 3.933 4.170 -0.003 0.000 0.246 174 I C 2.287 178.328 176.117 -0.126 0.000 1.093 174 I CA 1.295 62.501 61.300 -0.156 0.000 1.355 174 I CB -1.180 36.577 38.000 -0.405 0.000 1.046 174 I HN 0.072 nan 8.210 nan 0.000 0.413 175 V N 0.880 120.723 119.914 -0.117 0.000 2.548 175 V HA -0.212 3.907 4.120 -0.003 0.000 0.249 175 V C 2.083 178.138 176.094 -0.065 0.000 1.055 175 V CA 1.577 63.816 62.300 -0.102 0.000 1.065 175 V CB -0.651 31.122 31.823 -0.083 0.000 0.681 175 V HN 0.297 nan 8.190 nan 0.000 0.462 176 D N 0.231 120.634 120.400 0.005 0.000 2.178 176 D HA -0.116 4.523 4.640 -0.003 0.000 0.202 176 D C 2.047 178.331 176.300 -0.027 0.000 0.974 176 D CA 0.933 54.952 54.000 0.032 0.000 0.841 176 D CB -0.288 40.630 40.800 0.196 0.000 0.953 176 D HN 0.349 nan 8.370 nan 0.000 0.478 177 N N 0.432 119.126 118.700 -0.010 0.000 2.106 177 N HA -0.027 4.711 4.740 -0.003 0.000 0.188 177 N C 1.991 177.444 175.510 -0.095 0.000 1.029 177 N CA 0.401 53.427 53.050 -0.040 0.000 0.848 177 N CB -0.255 38.240 38.487 0.012 0.000 1.007 177 N HN 0.234 nan 8.380 nan 0.000 0.423 178 I N 1.266 121.737 120.570 -0.164 0.000 2.335 178 I HA -0.226 3.942 4.170 -0.003 0.000 0.251 178 I C 1.794 177.730 176.117 -0.302 0.000 1.129 178 I CA 1.149 62.228 61.300 -0.367 0.000 1.402 178 I CB -0.209 37.500 38.000 -0.485 0.000 1.069 178 I HN 0.226 nan 8.210 nan 0.000 0.424 179 E N 0.858 120.957 120.200 -0.170 0.000 2.107 179 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 179 E C 2.374 178.934 176.600 -0.066 0.000 0.982 179 E CA 1.066 57.405 56.400 -0.101 0.000 0.809 179 E CB -0.090 29.571 29.700 -0.065 0.000 0.756 179 E HN 0.500 nan 8.360 nan 0.000 0.459 180 A N 0.963 123.741 122.820 -0.069 0.000 1.933 180 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 180 A C 2.464 180.030 177.584 -0.030 0.000 1.175 180 A CA 1.002 53.009 52.037 -0.050 0.000 0.628 180 A CB -0.566 18.398 19.000 -0.061 0.000 0.814 180 A HN 0.098 nan 8.150 nan 0.000 0.444 181 V N 0.139 120.036 119.914 -0.028 0.000 2.270 181 V HA -0.241 3.878 4.120 -0.003 0.000 0.245 181 V C 2.548 178.692 176.094 0.083 0.000 1.043 181 V CA 1.981 64.301 62.300 0.033 0.000 1.014 181 V CB -0.711 31.157 31.823 0.076 0.000 0.645 181 V HN 0.589 nan 8.190 nan 0.000 0.447 182 L N 0.411 121.670 121.223 0.060 0.000 2.187 182 L HA -0.211 4.127 4.340 -0.003 0.000 0.213 182 L C 2.305 179.233 176.870 0.098 0.000 1.100 182 L CA 1.903 56.822 54.840 0.131 0.000 0.765 182 L CB -0.781 41.326 42.059 0.079 0.000 0.904 182 L HN 0.466 nan 8.230 nan 0.000 0.437 183 N N -0.356 118.370 118.700 0.043 0.000 2.309 183 N HA -0.136 4.603 4.740 -0.003 0.000 0.182 183 N C 1.651 177.175 175.510 0.024 0.000 1.018 183 N CA 0.706 53.774 53.050 0.030 0.000 0.876 183 N CB 0.119 38.608 38.487 0.003 0.000 0.972 183 N HN 0.026 nan 8.380 nan 0.000 0.434 184 V N -0.438 119.484 119.914 0.013 0.000 2.270 184 V HA -0.179 3.939 4.120 -0.003 0.000 0.245 184 V C 2.218 178.300 176.094 -0.019 0.000 1.043 184 V CA 1.349 63.633 62.300 -0.027 0.000 1.014 184 V CB -0.462 31.322 31.823 -0.064 0.000 0.645 184 V HN 0.183 nan 8.190 nan 0.000 0.447 185 V N 0.510 120.461 119.914 0.061 0.000 2.332 185 V HA -0.310 3.809 4.120 -0.003 0.000 0.248 185 V C 2.727 178.915 176.094 0.156 0.000 1.055 185 V CA 2.126 64.516 62.300 0.149 0.000 1.038 185 V CB -1.278 30.741 31.823 0.327 0.000 0.651 185 V HN 0.574 nan 8.190 nan 0.000 0.450 186 A N -0.813 122.089 122.820 0.138 0.000 1.978 186 A HA -0.251 4.068 4.320 -0.003 0.000 0.220 186 A C 2.287 179.925 177.584 0.090 0.000 1.170 186 A CA 2.053 54.168 52.037 0.129 0.000 0.636 186 A CB -0.365 18.691 19.000 0.092 0.000 0.810 186 A HN 0.562 nan 8.150 nan 0.000 0.448 187 K N -1.277 119.143 120.400 0.034 0.000 2.361 187 K HA 0.073 4.391 4.320 -0.003 0.000 0.194 187 K C 1.905 178.474 176.600 -0.052 0.000 1.032 187 K CA 0.556 56.844 56.287 0.002 0.000 1.048 187 K CB 0.183 32.674 32.500 -0.015 0.000 0.842 187 K HN 0.477 nan 8.250 nan 0.000 0.526 188 K N 0.139 120.455 120.400 -0.140 0.000 2.007 188 K HA -0.056 4.263 4.320 -0.003 0.000 0.206 188 K C -0.079 176.341 176.600 -0.300 0.000 1.047 188 K CA 1.175 57.250 56.287 -0.354 0.000 0.937 188 K CB 0.115 32.160 32.500 -0.757 0.000 0.718 188 K HN -0.102 nan 8.250 nan 0.000 0.438 189 Y N 0.842 121.191 120.300 0.082 0.000 2.419 189 Y HA 0.146 4.695 4.550 -0.003 0.000 0.328 189 Y C 1.324 177.310 175.900 0.144 0.000 1.162 189 Y CA -0.798 57.364 58.100 0.103 0.000 1.174 189 Y CB 1.279 39.806 38.460 0.112 0.000 1.228 189 Y HN 0.103 nan 8.280 nan 0.000 0.473 190 E N 1.366 121.742 120.200 0.292 0.000 2.058 190 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 190 E C 0.924 177.631 176.600 0.179 0.000 0.997 190 E CA 1.539 58.050 56.400 0.185 0.000 0.801 190 E CB 0.080 29.863 29.700 0.138 0.000 0.746 190 E HN 0.639 nan 8.360 nan 0.000 0.450 191 K N -0.047 120.496 120.400 0.238 0.000 2.487 191 K HA 0.056 4.374 4.320 -0.003 0.000 0.192 191 K C 0.997 177.737 176.600 0.233 0.000 1.027 191 K CA 0.224 56.597 56.287 0.143 0.000 1.054 191 K CB 0.336 32.824 32.500 -0.019 0.000 0.824 191 K HN 0.312 nan 8.250 nan 0.000 0.510 192 G N 1.953 110.953 108.800 0.333 0.000 2.634 192 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.309 192 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.309 192 G C 0.685 175.797 174.900 0.354 0.000 1.265 192 G CA 0.215 45.507 45.100 0.320 0.000 0.998 192 G HN 0.250 nan 8.290 nan 0.000 0.551 193 L N 0.507 121.877 121.223 0.245 0.000 2.642 193 L HA -0.041 4.297 4.340 -0.003 0.000 0.236 193 L C 2.430 179.390 176.870 0.149 0.000 1.169 193 L CA 1.474 56.437 54.840 0.204 0.000 0.851 193 L CB -0.613 41.537 42.059 0.152 0.000 0.968 193 L HN 0.577 nan 8.230 nan 0.000 0.453 194 Y N 0.473 120.781 120.300 0.013 0.000 2.315 194 Y HA -0.285 4.264 4.550 -0.002 0.000 0.288 194 Y C 2.555 178.367 175.900 -0.147 0.000 1.154 194 Y CA 1.608 59.641 58.100 -0.112 0.000 1.229 194 Y CB -0.311 38.004 38.460 -0.242 0.000 0.980 194 Y HN 0.250 nan 8.280 nan 0.000 0.540 195 H N -0.048 118.972 119.070 -0.083 0.000 2.547 195 H HA 0.090 4.644 4.556 -0.003 0.000 0.272 195 H C 0.421 175.653 175.328 -0.159 0.000 0.989 195 H CA 0.448 56.369 56.048 -0.213 0.000 1.214 195 H CB -0.018 29.650 29.762 -0.157 0.000 1.389 195 H HN 0.147 nan 8.280 nan 0.000 0.577 196 I N 2.383 122.962 120.570 0.015 0.000 2.494 196 I HA -0.093 4.076 4.170 -0.003 0.000 0.289 196 I C 1.595 177.663 176.117 -0.080 0.000 1.106 196 I CA 0.459 61.763 61.300 0.007 0.000 1.369 196 I CB 1.030 39.062 38.000 0.053 0.000 1.410 196 I HN 0.135 nan 8.210 nan 0.000 0.523 197 K N 4.588 124.938 120.400 -0.084 0.000 1.995 197 K HA -0.012 4.306 4.320 -0.003 0.000 0.207 197 K C 0.011 176.549 176.600 -0.103 0.000 1.041 197 K CA 0.945 57.172 56.287 -0.101 0.000 0.942 197 K CB 0.445 32.901 32.500 -0.074 0.000 0.731 197 K HN 0.578 nan 8.250 nan 0.000 0.439 198 D N -1.018 119.314 120.400 -0.114 0.000 2.671 198 D HA 0.397 5.036 4.640 -0.003 0.000 0.232 198 D C -1.573 174.548 176.300 -0.297 0.000 1.114 198 D CA -0.366 53.502 54.000 -0.220 0.000 0.858 198 D CB 2.116 42.792 40.800 -0.206 0.000 1.544 198 D HN 0.268 nan 8.370 nan 0.000 0.471 199 A N 1.605 124.169 122.820 -0.426 0.000 2.365 199 A HA 0.756 5.074 4.320 -0.003 0.000 0.318 199 A C -1.653 175.619 177.584 -0.519 0.000 1.091 199 A CA -0.537 51.275 52.037 -0.375 0.000 0.763 199 A CB 1.051 20.005 19.000 -0.075 0.000 1.248 199 A HN 0.478 nan 8.150 nan 0.000 0.442 200 Y N 0.016 120.171 120.300 -0.242 0.000 2.553 200 Y HA 0.606 5.155 4.550 -0.002 0.000 0.347 200 Y C -0.003 175.896 175.900 -0.002 0.000 1.019 200 Y CA -0.828 57.218 58.100 -0.091 0.000 1.032 200 Y CB 2.332 40.730 38.460 -0.104 0.000 1.284 200 Y HN 0.500 nan 8.280 nan 0.000 0.466 201 V N 1.769 121.847 119.914 0.272 0.000 3.046 201 V HA 0.741 4.859 4.120 -0.003 0.000 0.316 201 V C -0.852 175.403 176.094 0.268 0.000 1.104 201 V CA -1.210 61.281 62.300 0.317 0.000 1.006 201 V CB 2.203 34.212 31.823 0.310 0.000 1.058 201 V HN 0.742 nan 8.190 nan 0.000 0.440 202 K N 2.037 122.612 120.400 0.291 0.000 2.636 202 K HA 0.428 4.747 4.320 -0.003 0.000 0.268 202 K C -2.151 174.493 176.600 0.073 0.000 0.958 202 K CA -0.761 55.626 56.287 0.167 0.000 0.875 202 K CB 1.475 34.033 32.500 0.096 0.000 1.382 202 K HN 0.558 nan 8.250 nan 0.000 0.405 203 L N 2.116 123.287 121.223 -0.086 0.000 2.479 203 L HA 0.187 4.525 4.340 -0.003 0.000 0.248 203 L C 1.601 178.392 176.870 -0.132 0.000 1.205 203 L CA -0.118 54.540 54.840 -0.304 0.000 0.817 203 L CB 0.905 42.731 42.059 -0.388 0.000 1.162 203 L HN 0.937 nan 8.230 nan 0.000 0.486 204 T N 0.262 114.737 114.554 -0.132 0.000 2.635 204 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 204 T C 1.265 175.988 174.700 0.039 0.000 1.040 204 T CA 1.579 63.686 62.100 0.012 0.000 1.156 204 T CB -0.065 68.882 68.868 0.131 0.000 0.863 204 T HN 0.412 nan 8.240 nan 0.000 0.430 205 M N 0.775 120.382 119.600 0.011 0.000 2.484 205 M HA 0.318 4.796 4.480 -0.003 0.000 0.307 205 M C 0.773 177.065 176.300 -0.014 0.000 1.149 205 M CA -0.089 55.228 55.300 0.029 0.000 0.972 205 M CB 0.508 33.151 32.600 0.072 0.000 1.400 205 M HN 0.110 nan 8.290 nan 0.000 0.508 206 G N 1.910 110.687 108.800 -0.038 0.000 2.400 206 G HA2 0.625 4.583 3.960 -0.003 0.000 0.333 206 G HA3 0.625 4.583 3.960 -0.003 0.000 0.333 206 G C -2.866 172.030 174.900 -0.007 0.000 1.143 206 G CA -1.074 44.007 45.100 -0.031 0.000 0.914 206 G HN -0.002 nan 8.290 nan 0.000 0.480 207 P HA 0.282 nan 4.420 nan 0.000 0.269 207 P C 0.142 177.461 177.300 0.031 0.000 1.215 207 P CA -0.154 62.950 63.100 0.007 0.000 0.780 207 P CB 0.711 32.417 31.700 0.012 0.000 0.898 208 A N 1.958 124.790 122.820 0.019 0.000 2.462 208 A HA 0.379 4.697 4.320 -0.003 0.000 0.243 208 A C -0.264 177.416 177.584 0.160 0.000 1.076 208 A CA -0.056 52.023 52.037 0.070 0.000 0.773 208 A CB -0.101 18.852 19.000 -0.078 0.000 1.010 208 A HN 0.363 nan 8.150 nan 0.000 0.493 209 V N 3.663 123.711 119.914 0.223 0.000 2.443 209 V HA 0.246 4.364 4.120 -0.003 0.000 0.293 209 V C 0.269 176.465 176.094 0.170 0.000 1.021 209 V CA -0.763 61.641 62.300 0.174 0.000 0.848 209 V CB 1.513 33.410 31.823 0.124 0.000 0.998 209 V HN 0.989 nan 8.190 nan 0.000 0.424 210 K N 3.634 124.090 120.400 0.093 0.000 2.401 210 K HA 0.347 4.666 4.320 -0.003 0.000 0.278 210 K C -0.403 176.116 176.600 -0.135 0.000 1.018 210 K CA -0.319 55.830 56.287 -0.230 0.000 0.981 210 K CB 1.112 33.451 32.500 -0.268 0.000 0.933 210 K HN 0.474 nan 8.250 nan 0.000 0.477 211 V N 6.545 126.357 119.914 -0.171 0.000 2.521 211 V HA 0.025 4.143 4.120 -0.003 0.000 0.286 211 V C 0.706 176.754 176.094 -0.077 0.000 1.034 211 V CA 0.469 62.729 62.300 -0.067 0.000 1.045 211 V CB 0.729 32.545 31.823 -0.013 0.000 0.974 211 V HN 1.014 nan 8.190 nan 0.000 0.480 212 K N 0.960 121.337 120.400 -0.038 0.000 3.424 212 K HA -0.074 4.245 4.320 -0.003 0.000 0.236 212 K C 0.058 176.646 176.600 -0.021 0.000 1.177 212 K CA 1.174 57.444 56.287 -0.028 0.000 0.929 212 K CB -1.447 31.031 32.500 -0.037 0.000 1.554 212 K HN 0.982 nan 8.250 nan 0.000 0.588 213 K N 0.000 120.388 120.400 -0.019 0.000 2.780 213 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 213 K CA 0.000 nan 56.287 nan 0.000 0.838 213 K CB 0.000 nan 32.500 nan 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543