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 1kyr_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTISFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NFNSGNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 175.016 174.900 0.194 0.000 0.946 4 G CA 0.000 45.156 45.100 0.094 0.000 0.502 5 E N 0.654 120.916 120.200 0.104 0.000 2.147 5 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 5 E C 1.608 178.314 176.600 0.177 0.000 1.005 5 E CA 1.922 58.396 56.400 0.123 0.000 0.810 5 E CB -0.360 29.345 29.700 0.009 0.000 0.736 5 E HN 0.633 nan 8.360 nan 0.000 0.460 6 E N 0.769 121.020 120.200 0.084 0.000 2.265 6 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 6 E C 2.088 178.688 176.600 0.001 0.000 0.996 6 E CA 0.714 57.135 56.400 0.034 0.000 0.832 6 E CB -0.153 29.541 29.700 -0.010 0.000 0.756 6 E HN 0.394 nan 8.360 nan 0.000 0.491 7 L N -0.392 120.821 121.223 -0.017 0.000 2.551 7 L HA -0.034 4.306 4.340 -0.000 0.000 0.228 7 L C 0.966 177.621 176.870 -0.359 0.000 1.153 7 L CA 0.551 55.216 54.840 -0.291 0.000 0.851 7 L CB 0.075 41.801 42.059 -0.555 0.000 0.959 7 L HN 0.090 nan 8.230 nan 0.000 0.451 8 F N -1.802 118.167 119.950 0.031 0.000 2.683 8 F HA 0.063 4.590 4.527 0.000 0.000 0.306 8 F C 2.108 177.957 175.800 0.082 0.000 1.102 8 F CA 0.040 58.090 58.000 0.083 0.000 1.244 8 F CB -0.097 38.919 39.000 0.026 0.000 1.029 8 F HN -0.033 nan 8.300 nan 0.000 0.545 9 T N -2.591 112.058 114.554 0.158 0.000 3.035 9 T HA 0.228 4.578 4.350 -0.000 0.000 0.268 9 T C 1.187 175.957 174.700 0.117 0.000 1.109 9 T CA 0.813 62.980 62.100 0.113 0.000 1.119 9 T CB -0.156 68.748 68.868 0.061 0.000 0.900 9 T HN 0.206 nan 8.240 nan 0.000 0.503 10 G N 0.328 109.204 108.800 0.126 0.000 3.175 10 G HA2 0.566 4.526 3.960 -0.000 0.000 0.255 10 G HA3 0.566 4.526 3.960 -0.000 0.000 0.255 10 G C -1.170 173.834 174.900 0.173 0.000 1.352 10 G CA -0.803 44.376 45.100 0.130 0.000 1.037 10 G HN 0.190 nan 8.290 nan 0.000 0.556 11 V N 0.244 120.239 119.914 0.136 0.000 2.488 11 V HA 0.380 4.500 4.120 -0.000 0.000 0.277 11 V C -0.089 176.073 176.094 0.114 0.000 1.046 11 V CA -0.236 62.138 62.300 0.123 0.000 0.986 11 V CB 0.986 32.850 31.823 0.068 0.000 0.989 11 V HN 0.380 nan 8.190 nan 0.000 0.475 12 V N 7.810 127.815 119.914 0.152 0.000 2.540 12 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 12 V C -2.264 173.875 176.094 0.075 0.000 1.035 12 V CA -1.955 60.451 62.300 0.178 0.000 0.873 12 V CB 2.169 34.227 31.823 0.391 0.000 0.992 12 V HN 0.734 nan 8.190 nan 0.000 0.428 13 P HA 0.385 nan 4.420 nan 0.000 0.271 13 P C -0.870 176.426 177.300 -0.006 0.000 1.216 13 P CA 0.069 63.167 63.100 -0.005 0.000 0.776 13 P CB 0.902 32.607 31.700 0.009 0.000 0.881 14 I N 2.503 123.030 120.570 -0.072 0.000 2.509 14 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 14 I C -0.367 175.713 176.117 -0.062 0.000 1.020 14 I CA -1.046 60.215 61.300 -0.065 0.000 1.088 14 I CB 2.083 40.002 38.000 -0.135 0.000 1.267 14 I HN 0.142 nan 8.210 nan 0.000 0.430 15 L N 7.055 128.262 121.223 -0.028 0.000 2.362 15 L HA 0.689 5.029 4.340 -0.000 0.000 0.275 15 L C -1.109 175.779 176.870 0.029 0.000 0.998 15 L CA -0.445 54.388 54.840 -0.012 0.000 0.820 15 L CB 1.903 43.959 42.059 -0.006 0.000 1.270 15 L HN 0.314 nan 8.230 nan 0.000 0.415 16 V N 4.021 123.976 119.914 0.068 0.000 2.588 16 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 16 V C -0.815 175.367 176.094 0.146 0.000 1.042 16 V CA -0.673 61.715 62.300 0.145 0.000 0.877 16 V CB 1.823 33.836 31.823 0.317 0.000 0.996 16 V HN 0.662 nan 8.190 nan 0.000 0.425 17 E N 4.660 124.924 120.200 0.107 0.000 2.224 17 E HA 0.489 4.839 4.350 -0.000 0.000 0.265 17 E C -1.527 175.112 176.600 0.065 0.000 0.878 17 E CA -0.560 55.893 56.400 0.087 0.000 0.759 17 E CB 3.016 32.746 29.700 0.051 0.000 1.164 17 E HN 0.444 nan 8.360 nan 0.000 0.414 18 L N 2.737 123.996 121.223 0.061 0.000 2.385 18 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 18 L C -1.334 175.487 176.870 -0.083 0.000 0.990 18 L CA -0.434 54.406 54.840 -0.000 0.000 0.821 18 L CB 1.851 43.927 42.059 0.029 0.000 1.279 18 L HN 0.349 nan 8.230 nan 0.000 0.412 19 D N 3.674 123.984 120.400 -0.151 0.000 2.344 19 D HA 0.691 5.331 4.640 -0.000 0.000 0.239 19 D C -0.060 175.993 176.300 -0.413 0.000 1.064 19 D CA 0.099 53.951 54.000 -0.248 0.000 0.829 19 D CB 2.286 42.996 40.800 -0.149 0.000 1.129 19 D HN 0.800 nan 8.370 nan 0.000 0.506 20 G N 0.781 109.099 108.800 -0.803 0.000 2.519 20 G HA2 0.507 4.467 3.960 -0.000 0.000 0.307 20 G HA3 0.507 4.467 3.960 -0.000 0.000 0.307 20 G C -1.414 173.032 174.900 -0.757 0.000 1.266 20 G CA -0.509 43.952 45.100 -1.065 0.000 0.970 20 G HN 0.278 nan 8.290 nan 0.000 0.481 21 D N 0.503 120.708 120.400 -0.325 0.000 2.616 21 D HA 0.369 5.009 4.640 -0.000 0.000 0.238 21 D C -1.302 175.048 176.300 0.083 0.000 1.354 21 D CA -0.277 53.690 54.000 -0.055 0.000 0.970 21 D CB 1.896 42.665 40.800 -0.051 0.000 1.369 21 D HN 0.188 nan 8.370 nan 0.000 0.585 22 V N 4.634 124.671 119.914 0.204 0.000 2.376 22 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 22 V C 0.219 176.459 176.094 0.243 0.000 1.015 22 V CA -0.808 61.610 62.300 0.197 0.000 0.834 22 V CB 1.077 32.933 31.823 0.054 0.000 1.001 22 V HN 0.668 nan 8.190 nan 0.000 0.428 23 N N 4.179 123.029 118.700 0.250 0.000 2.721 23 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 23 N C 1.196 176.738 175.510 0.053 0.000 1.072 23 N CA 1.861 55.034 53.050 0.206 0.000 0.710 23 N CB -1.054 37.602 38.487 0.282 0.000 0.993 23 N HN 1.429 nan 8.380 nan 0.000 0.547 24 G N -1.981 106.834 108.800 0.025 0.000 2.217 24 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.246 24 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.246 24 G C -0.256 174.574 174.900 -0.117 0.000 0.990 24 G CA 0.309 45.361 45.100 -0.080 0.000 0.627 24 G HN 0.663 nan 8.290 nan 0.000 0.522 25 H N 1.646 120.750 119.070 0.056 0.000 2.934 25 H HA 0.355 4.910 4.556 -0.000 0.000 0.273 25 H C 0.425 175.847 175.328 0.156 0.000 1.121 25 H CA 0.233 56.325 56.048 0.073 0.000 1.451 25 H CB 0.546 30.327 29.762 0.031 0.000 1.469 25 H HN 0.312 nan 8.280 nan 0.000 0.476 26 K N 3.703 124.220 120.400 0.195 0.000 2.143 26 K HA 0.391 4.711 4.320 -0.000 0.000 0.272 26 K C -0.485 176.240 176.600 0.208 0.000 1.001 26 K CA -0.486 55.864 56.287 0.105 0.000 0.915 26 K CB 1.195 33.702 32.500 0.011 0.000 1.047 26 K HN 0.405 nan 8.250 nan 0.000 0.458 27 F N -2.229 117.700 119.950 -0.035 0.000 2.713 27 F HA 0.556 5.083 4.527 0.000 0.000 0.311 27 F C -1.193 174.584 175.800 -0.038 0.000 1.141 27 F CA -1.009 56.965 58.000 -0.044 0.000 0.939 27 F CB 1.315 40.262 39.000 -0.088 0.000 1.325 27 F HN 0.232 nan 8.300 nan 0.000 0.453 28 S N 0.969 116.699 115.700 0.050 0.000 2.536 28 S HA 0.831 5.301 4.470 -0.000 0.000 0.287 28 S C -1.351 173.358 174.600 0.181 0.000 1.101 28 S CA -0.787 57.432 58.200 0.031 0.000 0.950 28 S CB 2.019 65.232 63.200 0.022 0.000 1.056 28 S HN 0.646 nan 8.310 nan 0.000 0.481 29 V N 2.003 122.025 119.914 0.181 0.000 2.656 29 V HA 0.629 4.749 4.120 -0.000 0.000 0.307 29 V C -0.409 175.833 176.094 0.247 0.000 1.051 29 V CA -0.572 61.897 62.300 0.282 0.000 0.893 29 V CB 2.110 34.142 31.823 0.348 0.000 0.999 29 V HN 0.882 nan 8.190 nan 0.000 0.426 30 S N 2.158 118.017 115.700 0.266 0.000 2.473 30 S HA 0.846 5.316 4.470 -0.000 0.000 0.307 30 S C 0.143 174.883 174.600 0.233 0.000 1.094 30 S CA -0.492 57.830 58.200 0.203 0.000 1.070 30 S CB 1.827 65.098 63.200 0.118 0.000 1.019 30 S HN 1.125 nan 8.310 nan 0.000 0.480 31 G N 1.546 110.449 108.800 0.172 0.000 2.519 31 G HA2 0.720 4.680 3.960 -0.000 0.000 0.307 31 G HA3 0.720 4.680 3.960 -0.000 0.000 0.307 31 G C -1.543 173.242 174.900 -0.190 0.000 1.266 31 G CA -0.697 44.326 45.100 -0.128 0.000 0.970 31 G HN 0.594 nan 8.290 nan 0.000 0.481 32 E N -0.385 119.623 120.200 -0.319 0.000 2.356 32 E HA 0.694 5.044 4.350 -0.000 0.000 0.275 32 E C -0.061 176.377 176.600 -0.270 0.000 0.904 32 E CA -0.760 55.508 56.400 -0.220 0.000 0.757 32 E CB 2.717 32.332 29.700 -0.141 0.000 1.232 32 E HN 0.983 nan 8.360 nan 0.000 0.442 33 G N 1.479 110.155 108.800 -0.207 0.000 2.399 33 G HA2 0.297 4.257 3.960 -0.000 0.000 0.256 33 G HA3 0.297 4.257 3.960 -0.000 0.000 0.256 33 G C -1.673 173.112 174.900 -0.191 0.000 1.236 33 G CA -0.562 44.413 45.100 -0.210 0.000 0.914 33 G HN 0.600 nan 8.290 nan 0.000 0.482 34 E N -1.304 118.759 120.200 -0.228 0.000 2.413 34 E HA 0.638 4.988 4.350 -0.000 0.000 0.277 34 E C -0.516 175.851 176.600 -0.389 0.000 0.958 34 E CA -0.889 55.363 56.400 -0.247 0.000 0.779 34 E CB 1.969 31.584 29.700 -0.142 0.000 1.278 34 E HN 1.272 nan 8.360 nan 0.000 0.456 35 G N 0.361 108.837 108.800 -0.541 0.000 2.524 35 G HA2 0.465 4.425 3.960 -0.000 0.000 0.310 35 G HA3 0.465 4.425 3.960 -0.000 0.000 0.310 35 G C -1.597 173.253 174.900 -0.084 0.000 1.279 35 G CA -0.488 44.183 45.100 -0.715 0.000 0.974 35 G HN 0.432 nan 8.290 nan 0.000 0.484 36 D N 1.264 121.736 120.400 0.120 0.000 2.375 36 D HA 0.454 5.094 4.640 -0.000 0.000 0.259 36 D C 1.137 177.665 176.300 0.381 0.000 1.235 36 D CA -0.160 54.025 54.000 0.308 0.000 0.924 36 D CB 1.307 42.283 40.800 0.293 0.000 1.143 36 D HN 0.368 nan 8.370 nan 0.000 0.529 37 A N 2.148 125.247 122.820 0.465 0.000 2.070 37 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 37 A C 1.975 179.646 177.584 0.145 0.000 1.159 37 A CA 1.352 53.588 52.037 0.332 0.000 0.656 37 A CB -0.294 18.873 19.000 0.278 0.000 0.800 37 A HN 0.518 nan 8.150 nan 0.000 0.453 38 T N -1.152 113.433 114.554 0.051 0.000 2.803 38 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 38 T C 0.876 175.281 174.700 -0.493 0.000 1.052 38 T CA 1.791 63.718 62.100 -0.289 0.000 1.136 38 T CB -0.395 68.167 68.868 -0.510 0.000 0.864 38 T HN 0.704 nan 8.240 nan 0.000 0.467 39 Y N -0.421 119.970 120.300 0.151 0.000 2.557 39 Y HA 0.460 5.009 4.550 -0.000 0.000 0.247 39 Y C 1.640 177.667 175.900 0.212 0.000 1.164 39 Y CA -0.641 57.558 58.100 0.165 0.000 1.218 39 Y CB 0.077 38.645 38.460 0.180 0.000 1.210 39 Y HN 0.190 nan 8.280 nan 0.000 0.529 40 G N 1.531 110.486 108.800 0.258 0.000 2.258 40 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.274 40 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.274 40 G C 0.156 175.176 174.900 0.199 0.000 1.021 40 G CA 0.506 45.740 45.100 0.224 0.000 0.798 40 G HN 0.380 nan 8.290 nan 0.000 0.507 41 K N -0.128 120.375 120.400 0.171 0.000 2.235 41 K HA 0.698 5.018 4.320 -0.000 0.000 0.266 41 K C -0.091 176.398 176.600 -0.186 0.000 0.980 41 K CA -0.900 55.330 56.287 -0.095 0.000 0.849 41 K CB 0.569 33.073 32.500 0.006 0.000 1.098 41 K HN 0.155 nan 8.250 nan 0.000 0.445 42 L N 3.685 124.719 121.223 -0.315 0.000 2.341 42 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 42 L C -0.538 176.153 176.870 -0.298 0.000 1.005 42 L CA -0.742 53.919 54.840 -0.298 0.000 0.818 42 L CB 2.172 44.104 42.059 -0.211 0.000 1.259 42 L HN 0.759 nan 8.230 nan 0.000 0.418 43 T N 1.708 116.104 114.554 -0.263 0.000 2.864 43 T HA 0.783 5.133 4.350 -0.000 0.000 0.299 43 T C -0.698 173.864 174.700 -0.231 0.000 1.011 43 T CA -0.616 61.352 62.100 -0.220 0.000 0.975 43 T CB 1.146 69.903 68.868 -0.185 0.000 0.962 43 T HN 0.271 nan 8.240 nan 0.000 0.448 44 L N 1.816 122.894 121.223 -0.241 0.000 2.424 44 L HA 0.681 5.021 4.340 -0.000 0.000 0.258 44 L C -0.517 176.084 176.870 -0.449 0.000 0.995 44 L CA -0.944 53.654 54.840 -0.403 0.000 0.821 44 L CB 2.816 44.546 42.059 -0.549 0.000 1.383 44 L HN 0.622 nan 8.230 nan 0.000 0.410 45 K N 1.593 121.668 120.400 -0.542 0.000 2.376 45 K HA 0.661 4.981 4.320 -0.000 0.000 0.257 45 K C -1.764 174.502 176.600 -0.557 0.000 0.939 45 K CA -0.387 55.661 56.287 -0.398 0.000 0.809 45 K CB 1.085 33.464 32.500 -0.202 0.000 1.121 45 K HN 0.333 nan 8.250 nan 0.000 0.425 46 F N 4.541 124.435 119.950 -0.093 0.000 2.469 46 F HA 0.523 5.050 4.527 -0.000 0.000 0.332 46 F C -0.009 175.790 175.800 -0.000 0.000 1.103 46 F CA -0.864 57.116 58.000 -0.033 0.000 0.979 46 F CB 1.410 40.399 39.000 -0.018 0.000 1.137 46 F HN 0.224 nan 8.300 nan 0.000 0.463 47 I N 2.123 122.896 120.570 0.339 0.000 2.545 47 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 47 I C -0.898 175.494 176.117 0.458 0.000 1.040 47 I CA -0.767 60.742 61.300 0.348 0.000 1.068 47 I CB 1.956 40.063 38.000 0.179 0.000 1.251 47 I HN 0.576 nan 8.210 nan 0.000 0.424 48 C N 5.021 124.629 119.300 0.513 0.000 2.416 48 C HA 0.192 4.652 4.460 -0.000 0.000 0.355 48 C C 1.813 176.934 174.990 0.219 0.000 1.211 48 C CA -0.122 59.098 59.018 0.337 0.000 1.699 48 C CB -1.016 26.865 27.740 0.234 0.000 2.310 48 C HN 0.965 nan 8.230 nan 0.000 0.539 49 T N 0.661 115.324 114.554 0.182 0.000 3.148 49 T HA -0.051 4.299 4.350 -0.000 0.000 0.253 49 T C 1.175 175.934 174.700 0.099 0.000 1.134 49 T CA 1.172 63.348 62.100 0.126 0.000 1.051 49 T CB -0.381 68.549 68.868 0.103 0.000 0.959 49 T HN 0.839 nan 8.240 nan 0.000 0.525 50 T N -2.613 112.007 114.554 0.110 0.000 3.054 50 T HA 0.627 4.977 4.350 -0.000 0.000 0.255 50 T C 1.223 175.970 174.700 0.078 0.000 1.035 50 T CA 0.154 62.307 62.100 0.089 0.000 0.941 50 T CB 0.253 69.182 68.868 0.102 0.000 1.026 50 T HN 0.826 nan 8.240 nan 0.000 0.533 51 G N 1.688 110.537 108.800 0.081 0.000 2.348 51 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.199 51 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.199 51 G C -1.116 173.814 174.900 0.049 0.000 1.235 51 G CA -0.543 44.593 45.100 0.060 0.000 1.264 51 G HN 0.533 nan 8.290 nan 0.000 0.543 52 K N 0.578 120.985 120.400 0.011 0.000 2.322 52 K HA 0.496 4.816 4.320 -0.000 0.000 0.283 52 K C -0.003 176.534 176.600 -0.106 0.000 1.042 52 K CA -0.622 55.643 56.287 -0.037 0.000 0.958 52 K CB 0.789 33.254 32.500 -0.058 0.000 0.984 52 K HN 0.533 nan 8.250 nan 0.000 0.473 53 L N 7.910 129.013 121.223 -0.200 0.000 2.462 53 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 53 L C -1.738 174.895 176.870 -0.395 0.000 1.166 53 L CA -1.032 53.535 54.840 -0.455 0.000 0.880 53 L CB 0.907 42.477 42.059 -0.816 0.000 1.142 53 L HN 0.644 nan 8.230 nan 0.000 0.473 54 P HA 0.025 nan 4.420 nan 0.000 0.249 54 P C -0.450 176.530 177.300 -0.534 0.000 1.229 54 P CA 0.397 63.264 63.100 -0.388 0.000 0.788 54 P CB 0.098 31.554 31.700 -0.407 0.000 1.072 55 V N -4.903 114.652 119.914 -0.598 0.000 3.102 55 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 55 V C -3.211 172.655 176.094 -0.380 0.000 1.135 55 V CA -3.364 58.575 62.300 -0.601 0.000 1.022 55 V CB 1.543 33.031 31.823 -0.559 0.000 1.056 55 V HN -0.343 nan 8.190 nan 0.000 0.436 56 P HA 0.233 nan 4.420 nan 0.000 0.271 56 P C -0.160 177.099 177.300 -0.068 0.000 1.216 56 P CA 0.157 63.224 63.100 -0.054 0.000 0.771 56 P CB 0.431 32.120 31.700 -0.020 0.000 0.864 57 W N 4.214 125.551 121.300 0.061 0.000 2.321 57 W HA -0.144 4.516 4.660 -0.000 0.000 0.306 57 W C -0.651 175.897 176.519 0.049 0.000 1.217 57 W CA 1.497 58.878 57.345 0.060 0.000 1.257 57 W CB -2.473 27.093 29.460 0.177 0.000 1.145 57 W HN 0.539 nan 8.180 nan 0.000 0.509 58 P HA -0.193 nan 4.420 nan 0.000 0.219 58 P C 1.571 179.075 177.300 0.340 0.000 1.146 58 P CA 2.703 65.990 63.100 0.313 0.000 0.808 58 P CB -0.552 31.333 31.700 0.308 0.000 0.779 59 T N -4.027 110.603 114.554 0.127 0.000 3.113 59 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 59 T C 1.383 176.357 174.700 0.457 0.000 1.143 59 T CA 0.710 62.964 62.100 0.257 0.000 1.090 59 T CB -0.888 68.038 68.868 0.097 0.000 0.922 59 T HN 0.082 nan 8.240 nan 0.000 0.521 60 L N 0.186 121.574 121.223 0.274 0.000 2.640 60 L HA 0.284 4.624 4.340 -0.000 0.000 0.230 60 L C 2.364 179.297 176.870 0.105 0.000 1.123 60 L CA -0.155 54.801 54.840 0.193 0.000 0.900 60 L CB 0.006 42.100 42.059 0.060 0.000 1.146 60 L HN 0.103 nan 8.230 nan 0.000 0.484 61 V N 0.665 120.628 119.914 0.081 0.000 2.287 61 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 61 V C 2.790 178.837 176.094 -0.079 0.000 1.053 61 V CA 2.786 64.989 62.300 -0.161 0.000 1.027 61 V CB -0.839 30.633 31.823 -0.585 0.000 0.646 61 V HN 0.680 nan 8.190 nan 0.000 0.447 62 T N -3.506 111.130 114.554 0.137 0.000 2.915 62 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 62 T C 1.736 176.569 174.700 0.222 0.000 1.071 62 T CA 1.833 64.072 62.100 0.231 0.000 1.132 62 T CB -0.515 68.656 68.868 0.505 0.000 0.878 62 T HN 0.454 nan 8.240 nan 0.000 0.479 63 T N 1.902 116.583 114.554 0.212 0.000 2.812 63 T HA 0.276 4.626 4.350 -0.000 0.000 0.264 63 T C 0.983 175.738 174.700 0.091 0.000 1.042 63 T CA 0.368 62.567 62.100 0.165 0.000 1.140 63 T CB -0.371 68.591 68.868 0.156 0.000 0.870 63 T HN 0.299 nan 8.240 nan 0.000 0.445 69 Q N 0.394 120.107 119.800 -0.145 0.000 2.500 69 Q HA -0.081 4.259 4.340 -0.000 0.000 0.213 69 Q C 2.088 177.743 176.000 -0.576 0.000 0.974 69 Q CA 1.698 57.168 55.803 -0.554 0.000 0.918 69 Q CB -0.045 27.959 28.738 -1.224 0.000 0.980 69 Q HN 1.123 nan 8.270 nan 0.000 0.505 70 C N -1.455 117.661 119.300 -0.308 0.000 2.430 70 C HA -0.015 4.445 4.460 -0.000 0.000 0.288 70 C C 1.649 176.213 174.990 -0.710 0.000 1.448 70 C CA -0.266 58.475 59.018 -0.463 0.000 1.784 70 C CB -1.377 26.062 27.740 -0.502 0.000 1.776 70 C HN 0.261 nan 8.230 nan 0.000 0.547 71 F N 2.149 122.029 119.950 -0.116 0.000 2.797 71 F HA 0.191 4.717 4.527 -0.000 0.000 0.302 71 F C 1.585 177.378 175.800 -0.012 0.000 1.130 71 F CA 0.010 57.997 58.000 -0.021 0.000 1.387 71 F CB -0.522 38.504 39.000 0.042 0.000 1.107 71 F HN 0.035 nan 8.300 nan 0.000 0.577 72 S N 0.913 116.650 115.700 0.062 0.000 2.560 72 S HA 0.024 4.494 4.470 -0.000 0.000 0.284 72 S C 0.582 175.258 174.600 0.127 0.000 1.327 72 S CA -0.534 57.714 58.200 0.080 0.000 1.055 72 S CB 0.442 63.688 63.200 0.076 0.000 0.868 72 S HN 0.269 nan 8.310 nan 0.000 0.506 73 R N 2.247 122.785 120.500 0.064 0.000 2.248 73 R HA 0.138 4.478 4.340 -0.000 0.000 0.337 73 R C -1.428 174.852 176.300 -0.034 0.000 1.085 73 R CA -0.083 56.045 56.100 0.047 0.000 0.934 73 R CB -0.016 30.301 30.300 0.029 0.000 1.034 73 R HN 0.604 nan 8.270 nan 0.000 0.465 74 Y N 6.221 126.486 120.300 -0.058 0.000 2.383 74 Y HA 0.247 4.796 4.550 -0.000 0.000 0.344 74 Y C -1.578 174.249 175.900 -0.121 0.000 0.986 74 Y CA -2.086 55.957 58.100 -0.095 0.000 1.175 74 Y CB 1.160 39.564 38.460 -0.092 0.000 1.152 74 Y HN 0.576 nan 8.280 nan 0.000 0.511 75 P HA -0.103 nan 4.420 nan 0.000 0.266 75 P C 0.406 177.650 177.300 -0.093 0.000 1.193 75 P CA 0.359 63.389 63.100 -0.118 0.000 0.770 75 P CB 0.791 32.307 31.700 -0.306 0.000 0.836 76 D N 1.479 121.878 120.400 -0.002 0.000 2.158 76 D HA -0.269 4.371 4.640 -0.000 0.000 0.197 76 D C 1.528 177.847 176.300 0.031 0.000 0.995 76 D CA 1.298 55.310 54.000 0.020 0.000 0.846 76 D CB -0.160 40.669 40.800 0.047 0.000 0.941 76 D HN 0.580 nan 8.370 nan 0.000 0.456 77 H N -0.696 118.390 119.070 0.026 0.000 2.545 77 H HA -0.004 4.552 4.556 0.000 0.000 0.282 77 H C 1.166 176.535 175.328 0.068 0.000 1.020 77 H CA 0.634 56.702 56.048 0.033 0.000 1.243 77 H CB -0.292 29.486 29.762 0.027 0.000 1.377 77 H HN 0.335 nan 8.280 nan 0.000 0.581 78 M N 1.349 120.807 119.600 -0.236 0.000 2.405 78 M HA 0.102 4.582 4.480 -0.000 0.000 0.292 78 M C 1.880 178.202 176.300 0.036 0.000 1.111 78 M CA -0.123 55.157 55.300 -0.032 0.000 0.979 78 M CB 0.597 33.101 32.600 -0.159 0.000 1.426 78 M HN 0.197 nan 8.290 nan 0.000 0.509 79 K N 0.974 121.349 120.400 -0.041 0.000 2.211 79 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 79 K C 1.572 178.048 176.600 -0.207 0.000 1.047 79 K CA 1.382 57.612 56.287 -0.094 0.000 0.935 79 K CB -0.288 32.169 32.500 -0.071 0.000 0.728 79 K HN 0.445 nan 8.250 nan 0.000 0.452 80 Q N 0.295 119.919 119.800 -0.293 0.000 2.482 80 Q HA -0.103 4.237 4.340 -0.000 0.000 0.209 80 Q C 0.306 175.944 176.000 -0.603 0.000 0.961 80 Q CA 0.921 56.467 55.803 -0.428 0.000 0.945 80 Q CB -0.074 28.385 28.738 -0.464 0.000 1.012 80 Q HN 0.600 nan 8.270 nan 0.000 0.515 81 H N 0.220 119.188 119.070 -0.169 0.000 2.542 81 H HA 0.201 4.757 4.556 -0.000 0.000 0.283 81 H C -0.502 174.614 175.328 -0.353 0.000 1.059 81 H CA -0.246 55.685 56.048 -0.195 0.000 1.162 81 H CB 0.638 30.256 29.762 -0.240 0.000 1.539 81 H HN 0.212 nan 8.280 nan 0.000 0.543 82 D N 0.953 121.040 120.400 -0.522 0.000 2.494 82 D HA -0.041 4.599 4.640 -0.000 0.000 0.217 82 D C 1.040 177.089 176.300 -0.419 0.000 1.153 82 D CA -0.532 52.953 54.000 -0.858 0.000 0.954 82 D CB -0.357 39.831 40.800 -1.020 0.000 1.034 82 D HN 0.057 nan 8.370 nan 0.000 0.518 83 F N 3.149 122.802 119.950 -0.496 0.000 2.095 83 F HA -0.193 4.334 4.527 0.000 0.000 0.298 83 F C 1.215 176.773 175.800 -0.403 0.000 1.104 83 F CA 1.548 59.262 58.000 -0.477 0.000 1.232 83 F CB -0.240 38.371 39.000 -0.649 0.000 0.987 83 F HN 0.220 nan 8.300 nan 0.000 0.475 84 F N 0.976 120.770 119.950 -0.260 0.000 2.102 84 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 84 F C 2.363 177.997 175.800 -0.276 0.000 1.105 84 F CA 1.756 59.570 58.000 -0.310 0.000 1.239 84 F CB -1.026 37.897 39.000 -0.127 0.000 0.991 84 F HN -0.124 nan 8.300 nan 0.000 0.474 85 K N 0.165 120.458 120.400 -0.179 0.000 2.217 85 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 85 K C 2.211 178.745 176.600 -0.110 0.000 1.051 85 K CA 1.279 57.430 56.287 -0.226 0.000 0.952 85 K CB -0.360 31.913 32.500 -0.378 0.000 0.736 85 K HN 0.308 nan 8.250 nan 0.000 0.453 86 S N 0.903 116.464 115.700 -0.231 0.000 2.442 86 S HA -0.077 4.393 4.470 -0.000 0.000 0.236 86 S C 2.068 176.554 174.600 -0.190 0.000 1.007 86 S CA 0.895 58.975 58.200 -0.200 0.000 0.965 86 S CB -0.118 62.943 63.200 -0.233 0.000 0.773 86 S HN 0.261 nan 8.310 nan 0.000 0.504 87 A N 0.987 123.639 122.820 -0.280 0.000 2.208 87 A HA 0.394 4.714 4.320 -0.000 0.000 0.209 87 A C 0.973 178.567 177.584 0.016 0.000 1.161 87 A CA 0.157 52.093 52.037 -0.168 0.000 0.782 87 A CB -0.343 18.509 19.000 -0.247 0.000 0.816 87 A HN 0.483 nan 8.150 nan 0.000 0.477 88 M N -0.056 119.599 119.600 0.093 0.000 2.288 88 M HA 0.242 4.721 4.480 -0.000 0.000 0.334 88 M C -1.721 174.653 176.300 0.124 0.000 1.150 88 M CA -2.438 52.989 55.300 0.212 0.000 1.118 88 M CB 0.335 33.220 32.600 0.475 0.000 1.501 88 M HN -0.048 nan 8.290 nan 0.000 0.462 89 P HA 0.031 nan 4.420 nan 0.000 0.240 89 P C 0.425 177.827 177.300 0.170 0.000 1.190 89 P CA 0.842 64.074 63.100 0.220 0.000 0.781 89 P CB 0.275 32.010 31.700 0.058 0.000 0.931 90 E N 0.509 120.763 120.200 0.091 0.000 2.118 90 E HA 0.111 4.460 4.350 -0.000 0.000 0.195 90 E C 1.425 178.055 176.600 0.050 0.000 0.992 90 E CA 1.343 57.780 56.400 0.062 0.000 0.804 90 E CB -0.753 28.974 29.700 0.045 0.000 0.741 90 E HN 0.331 nan 8.360 nan 0.000 0.458 91 G N -0.547 108.284 108.800 0.051 0.000 2.548 91 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 91 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 91 G C -1.098 173.843 174.900 0.069 0.000 1.308 91 G CA -0.491 44.599 45.100 -0.016 0.000 0.924 91 G HN 0.330 nan 8.290 nan 0.000 0.540 92 Y N -3.202 117.147 120.300 0.082 0.000 2.597 92 Y HA 0.752 5.303 4.550 0.000 0.000 0.340 92 Y C -0.183 175.801 175.900 0.139 0.000 1.097 92 Y CA -1.515 56.668 58.100 0.137 0.000 1.037 92 Y CB 0.998 39.600 38.460 0.237 0.000 1.305 92 Y HN 0.777 nan 8.280 nan 0.000 0.463 93 V N 2.564 122.699 119.914 0.370 0.000 2.481 93 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 93 V C -0.478 175.837 176.094 0.368 0.000 1.042 93 V CA -0.514 61.947 62.300 0.268 0.000 0.928 93 V CB 1.292 33.218 31.823 0.171 0.000 0.986 93 V HN 0.840 nan 8.190 nan 0.000 0.462 94 Q N 3.377 123.366 119.800 0.316 0.000 2.325 94 Q HA 0.507 4.847 4.340 -0.000 0.000 0.270 94 Q C -1.022 175.078 176.000 0.166 0.000 1.020 94 Q CA -0.497 55.475 55.803 0.282 0.000 0.785 94 Q CB 1.747 30.710 28.738 0.376 0.000 1.259 94 Q HN 0.814 nan 8.270 nan 0.000 0.452 95 E N 3.283 123.547 120.200 0.107 0.000 2.222 95 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 95 E C -1.045 175.577 176.600 0.036 0.000 0.884 95 E CA -0.805 55.639 56.400 0.074 0.000 0.764 95 E CB 2.120 31.857 29.700 0.061 0.000 1.169 95 E HN 0.441 nan 8.360 nan 0.000 0.413 96 R N 0.928 121.463 120.500 0.057 0.000 2.771 96 R HA 0.499 4.839 4.340 -0.000 0.000 0.274 96 R C -1.059 175.275 176.300 0.057 0.000 0.987 96 R CA -0.848 55.270 56.100 0.030 0.000 0.908 96 R CB 2.406 32.736 30.300 0.050 0.000 1.213 96 R HN 0.385 nan 8.270 nan 0.000 0.468 97 T N 2.563 117.150 114.554 0.054 0.000 2.770 97 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 97 T C 0.013 174.648 174.700 -0.108 0.000 0.988 97 T CA -0.470 61.651 62.100 0.034 0.000 0.957 97 T CB 0.711 69.628 68.868 0.082 0.000 0.930 97 T HN 0.307 nan 8.240 nan 0.000 0.443 98 I N 2.728 123.188 120.570 -0.182 0.000 2.354 98 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 98 I C 0.141 175.980 176.117 -0.465 0.000 1.007 98 I CA -0.510 60.489 61.300 -0.502 0.000 1.167 98 I CB 1.367 38.969 38.000 -0.663 0.000 1.320 98 I HN 0.481 nan 8.210 nan 0.000 0.458 99 S N 6.360 121.786 115.700 -0.457 0.000 2.420 99 S HA 0.495 4.965 4.470 -0.000 0.000 0.313 99 S C -0.426 173.952 174.600 -0.369 0.000 1.079 99 S CA -0.460 57.560 58.200 -0.300 0.000 1.104 99 S CB 0.205 63.299 63.200 -0.177 0.000 0.969 99 S HN 0.249 nan 8.310 nan 0.000 0.471 100 F N 2.895 122.760 119.950 -0.141 0.000 2.424 100 F HA 0.304 4.830 4.527 -0.000 0.000 0.356 100 F C 0.880 176.634 175.800 -0.077 0.000 1.110 100 F CA -0.736 57.220 58.000 -0.073 0.000 1.161 100 F CB 0.622 39.610 39.000 -0.019 0.000 1.115 100 F HN 0.373 nan 8.300 nan 0.000 0.507 101 K N 3.831 124.282 120.400 0.085 0.000 2.511 101 K HA -0.084 4.236 4.320 -0.000 0.000 0.280 101 K C 0.092 176.720 176.600 0.047 0.000 1.008 101 K CA 0.412 56.721 56.287 0.036 0.000 1.050 101 K CB 0.160 32.675 32.500 0.025 0.000 0.889 101 K HN 0.721 nan 8.250 nan 0.000 0.484 102 D N 1.742 122.147 120.400 0.008 0.000 2.945 102 D HA -0.210 4.430 4.640 -0.000 0.000 0.225 102 D C -0.426 175.868 176.300 -0.009 0.000 1.158 102 D CA 1.413 55.412 54.000 -0.002 0.000 0.805 102 D CB -0.523 40.282 40.800 0.009 0.000 1.098 102 D HN 0.723 nan 8.370 nan 0.000 0.426 103 D N -2.083 118.300 120.400 -0.028 0.000 3.236 103 D HA 0.535 5.175 4.640 -0.000 0.000 0.325 103 D C 0.664 176.793 176.300 -0.284 0.000 1.352 103 D CA 0.280 54.223 54.000 -0.094 0.000 0.979 103 D CB 0.539 41.343 40.800 0.005 0.000 1.410 103 D HN 0.009 nan 8.370 nan 0.000 0.588 104 G N -0.785 107.544 108.800 -0.785 0.000 2.508 104 G HA2 0.495 4.455 3.960 -0.000 0.000 0.278 104 G HA3 0.495 4.455 3.960 -0.000 0.000 0.278 104 G C -0.507 173.903 174.900 -0.816 0.000 1.389 104 G CA -0.241 44.079 45.100 -1.300 0.000 1.050 104 G HN 0.675 nan 8.290 nan 0.000 0.522 105 N N -2.901 115.474 118.700 -0.541 0.000 2.242 105 N HA 0.458 5.198 4.740 -0.000 0.000 0.292 105 N C -1.852 173.923 175.510 0.442 0.000 1.125 105 N CA -0.838 52.234 53.050 0.037 0.000 0.783 105 N CB 1.618 40.093 38.487 -0.019 0.000 1.558 105 N HN 0.319 nan 8.380 nan 0.000 0.472 106 Y N 0.247 120.777 120.300 0.384 0.000 2.342 106 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 106 Y C 0.075 176.055 175.900 0.132 0.000 1.067 106 Y CA -1.019 57.256 58.100 0.292 0.000 1.128 106 Y CB 1.377 40.014 38.460 0.295 0.000 1.200 106 Y HN 0.399 nan 8.280 nan 0.000 0.464 107 K N 2.144 122.707 120.400 0.272 0.000 2.274 107 K HA 0.536 4.856 4.320 -0.000 0.000 0.262 107 K C -0.480 176.196 176.600 0.126 0.000 0.961 107 K CA -0.663 55.719 56.287 0.159 0.000 0.833 107 K CB 1.533 34.103 32.500 0.117 0.000 1.102 107 K HN 0.752 nan 8.250 nan 0.000 0.436 108 T N 0.091 114.711 114.554 0.110 0.000 2.887 108 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 108 T C -0.550 174.197 174.700 0.078 0.000 1.021 108 T CA -1.026 61.125 62.100 0.085 0.000 1.000 108 T CB 1.886 70.816 68.868 0.103 0.000 1.034 108 T HN 0.556 nan 8.240 nan 0.000 0.467 109 R N 1.121 121.658 120.500 0.063 0.000 2.532 109 R HA 0.725 5.065 4.340 -0.000 0.000 0.297 109 R C -1.554 174.786 176.300 0.065 0.000 0.984 109 R CA -0.636 55.505 56.100 0.068 0.000 0.884 109 R CB 1.578 31.911 30.300 0.055 0.000 1.182 109 R HN 1.016 nan 8.270 nan 0.000 0.442 110 A N 3.554 126.426 122.820 0.087 0.000 2.475 110 A HA 0.498 4.818 4.320 -0.000 0.000 0.301 110 A C -1.344 176.285 177.584 0.075 0.000 1.059 110 A CA -0.764 51.320 52.037 0.077 0.000 0.710 110 A CB 1.813 20.870 19.000 0.096 0.000 1.288 110 A HN 0.768 nan 8.150 nan 0.000 0.408 111 E N 0.848 121.067 120.200 0.031 0.000 2.165 111 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 111 E C -1.380 175.169 176.600 -0.084 0.000 0.889 111 E CA -0.665 55.730 56.400 -0.009 0.000 0.756 111 E CB 2.254 31.956 29.700 0.002 0.000 1.131 111 E HN 0.342 nan 8.360 nan 0.000 0.411 112 V N 4.679 124.454 119.914 -0.232 0.000 2.378 112 V HA 0.414 4.534 4.120 -0.000 0.000 0.288 112 V C -0.153 175.714 176.094 -0.378 0.000 1.016 112 V CA -0.526 61.555 62.300 -0.366 0.000 0.840 112 V CB 0.889 32.318 31.823 -0.656 0.000 0.994 112 V HN 0.673 nan 8.190 nan 0.000 0.431 113 K N 3.330 123.585 120.400 -0.241 0.000 2.578 113 K HA 0.601 4.921 4.320 -0.000 0.000 0.287 113 K C -1.587 174.907 176.600 -0.177 0.000 1.010 113 K CA -0.930 55.265 56.287 -0.153 0.000 0.889 113 K CB 1.535 34.005 32.500 -0.051 0.000 1.514 113 K HN 0.193 nan 8.250 nan 0.000 0.424 114 F N 1.422 121.355 119.950 -0.029 0.000 2.412 114 F HA 0.235 4.762 4.527 -0.000 0.000 0.348 114 F C 0.358 176.145 175.800 -0.021 0.000 1.102 114 F CA 0.062 58.046 58.000 -0.028 0.000 1.196 114 F CB 1.109 40.077 39.000 -0.052 0.000 1.144 114 F HN 0.311 nan 8.300 nan 0.000 0.541 115 E N 2.874 123.171 120.200 0.163 0.000 2.183 115 E HA 0.373 4.723 4.350 -0.000 0.000 0.250 115 E C 0.695 177.363 176.600 0.115 0.000 0.901 115 E CA -0.001 56.461 56.400 0.103 0.000 0.741 115 E CB 1.073 30.803 29.700 0.051 0.000 1.182 115 E HN 0.817 nan 8.360 nan 0.000 0.425 116 G N 4.547 113.403 108.800 0.093 0.000 2.583 116 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.292 116 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.292 116 G C 0.366 175.320 174.900 0.089 0.000 1.203 116 G CA 0.319 45.454 45.100 0.058 0.000 0.987 116 G HN 0.518 nan 8.290 nan 0.000 0.554 117 D N 1.286 121.732 120.400 0.077 0.000 2.328 117 D HA 0.241 4.881 4.640 -0.000 0.000 0.221 117 D C 0.871 177.325 176.300 0.256 0.000 1.072 117 D CA 0.916 54.971 54.000 0.092 0.000 0.850 117 D CB 0.186 40.995 40.800 0.015 0.000 0.922 117 D HN 0.320 nan 8.370 nan 0.000 0.516 118 T N 1.664 116.358 114.554 0.233 0.000 2.799 118 T HA 0.212 4.562 4.350 -0.000 0.000 0.286 118 T C 0.026 174.752 174.700 0.043 0.000 0.973 118 T CA -0.591 61.598 62.100 0.148 0.000 1.035 118 T CB 1.904 70.809 68.868 0.062 0.000 0.932 118 T HN -0.070 nan 8.240 nan 0.000 0.469 119 L N 5.508 126.646 121.223 -0.142 0.000 2.281 119 L HA 0.491 4.831 4.340 -0.000 0.000 0.285 119 L C -0.867 175.908 176.870 -0.158 0.000 1.074 119 L CA -0.191 54.378 54.840 -0.450 0.000 0.817 119 L CB 0.478 42.327 42.059 -0.351 0.000 1.168 119 L HN 0.387 nan 8.230 nan 0.000 0.434 120 V N 5.409 125.224 119.914 -0.165 0.000 2.459 120 V HA 0.393 4.513 4.120 -0.000 0.000 0.295 120 V C -0.071 175.987 176.094 -0.061 0.000 1.029 120 V CA -0.850 61.408 62.300 -0.069 0.000 0.874 120 V CB 1.878 33.675 31.823 -0.043 0.000 0.985 120 V HN 0.775 nan 8.190 nan 0.000 0.438 121 N N 4.129 122.826 118.700 -0.004 0.000 2.518 121 N HA 0.395 5.135 4.740 -0.000 0.000 0.254 121 N C -0.679 174.852 175.510 0.035 0.000 0.979 121 N CA -0.488 52.571 53.050 0.016 0.000 0.930 121 N CB 0.988 39.517 38.487 0.070 0.000 1.152 121 N HN 0.592 nan 8.380 nan 0.000 0.505 122 R N 3.472 123.981 120.500 0.016 0.000 2.295 122 R HA 0.555 4.895 4.340 -0.000 0.000 0.324 122 R C -0.501 175.814 176.300 0.025 0.000 0.968 122 R CA -0.572 55.540 56.100 0.021 0.000 0.837 122 R CB 1.187 31.492 30.300 0.010 0.000 1.133 122 R HN 0.502 nan 8.270 nan 0.000 0.450 123 I N 1.627 122.211 120.570 0.024 0.000 2.608 123 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 123 I C -0.423 175.686 176.117 -0.015 0.000 1.049 123 I CA -0.766 60.545 61.300 0.019 0.000 1.063 123 I CB 2.468 40.486 38.000 0.030 0.000 1.248 123 I HN 0.401 nan 8.210 nan 0.000 0.424 124 E N 5.501 125.692 120.200 -0.014 0.000 2.187 124 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 124 E C -1.303 175.269 176.600 -0.047 0.000 0.896 124 E CA -0.677 55.695 56.400 -0.047 0.000 0.766 124 E CB 2.900 32.581 29.700 -0.030 0.000 1.142 124 E HN 0.394 nan 8.360 nan 0.000 0.408 125 L N 3.003 124.162 121.223 -0.107 0.000 2.356 125 L HA 0.574 4.913 4.340 -0.000 0.000 0.277 125 L C -1.399 175.413 176.870 -0.097 0.000 0.996 125 L CA -0.798 53.979 54.840 -0.105 0.000 0.822 125 L CB 1.009 42.956 42.059 -0.187 0.000 1.256 125 L HN 0.286 nan 8.230 nan 0.000 0.413 126 K N 3.460 123.861 120.400 0.001 0.000 2.502 126 K HA 0.712 5.032 4.320 -0.000 0.000 0.254 126 K C -0.733 175.980 176.600 0.188 0.000 0.947 126 K CA -0.330 55.992 56.287 0.057 0.000 0.834 126 K CB 1.928 34.463 32.500 0.059 0.000 1.112 126 K HN 0.637 nan 8.250 nan 0.000 0.427 127 G N 4.959 113.913 108.800 0.257 0.000 2.416 127 G HA2 0.673 4.633 3.960 -0.000 0.000 0.324 127 G HA3 0.673 4.633 3.960 -0.000 0.000 0.324 127 G C -0.683 174.504 174.900 0.479 0.000 1.194 127 G CA -0.764 44.676 45.100 0.566 0.000 0.922 127 G HN 0.702 nan 8.290 nan 0.000 0.467 128 I N -1.230 119.592 120.570 0.419 0.000 3.074 128 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 128 I C -0.549 175.580 176.117 0.019 0.000 1.153 128 I CA -1.040 60.393 61.300 0.223 0.000 0.993 128 I CB 2.651 40.718 38.000 0.112 0.000 1.237 128 I HN 0.430 nan 8.210 nan 0.000 0.443 129 D N 1.018 121.426 120.400 0.014 0.000 3.041 129 D HA -0.189 4.451 4.640 -0.000 0.000 0.220 129 D C -0.585 175.592 176.300 -0.204 0.000 1.157 129 D CA 1.098 55.042 54.000 -0.093 0.000 0.876 129 D CB -1.337 39.380 40.800 -0.139 0.000 1.107 129 D HN 0.458 nan 8.370 nan 0.000 0.422 130 F N 0.859 120.827 119.950 0.030 0.000 2.418 130 F HA 0.212 4.739 4.527 -0.000 0.000 0.341 130 F C 1.646 177.439 175.800 -0.011 0.000 1.120 130 F CA -0.001 57.995 58.000 -0.007 0.000 1.232 130 F CB 0.671 39.656 39.000 -0.026 0.000 1.175 130 F HN -0.408 nan 8.300 nan 0.000 0.569 131 K N 2.622 123.102 120.400 0.132 0.000 2.276 131 K HA 0.052 4.371 4.320 -0.000 0.000 0.283 131 K C 0.824 177.464 176.600 0.067 0.000 1.044 131 K CA -0.398 55.932 56.287 0.071 0.000 0.944 131 K CB 0.856 33.375 32.500 0.032 0.000 1.012 131 K HN 0.552 nan 8.250 nan 0.000 0.472 132 E N 1.539 121.770 120.200 0.052 0.000 2.153 132 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 132 E C -0.066 176.531 176.600 -0.005 0.000 0.988 132 E CA 1.479 57.900 56.400 0.036 0.000 0.811 132 E CB 0.076 29.804 29.700 0.048 0.000 0.746 132 E HN 0.560 nan 8.360 nan 0.000 0.466 133 D N -0.284 120.114 120.400 -0.003 0.000 2.957 133 D HA 0.228 4.868 4.640 -0.000 0.000 0.352 133 D C 0.072 176.361 176.300 -0.017 0.000 1.352 133 D CA -0.106 53.882 54.000 -0.020 0.000 0.831 133 D CB 0.482 41.277 40.800 -0.009 0.000 1.147 133 D HN 0.047 nan 8.370 nan 0.000 0.467 134 G N -0.272 108.518 108.800 -0.016 0.000 2.611 134 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.273 134 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.273 134 G C 1.144 176.016 174.900 -0.048 0.000 1.305 134 G CA -0.385 44.707 45.100 -0.013 0.000 1.010 134 G HN 0.184 nan 8.290 nan 0.000 0.509 135 N N -0.883 117.792 118.700 -0.042 0.000 2.381 135 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 135 N C 1.980 177.394 175.510 -0.160 0.000 1.025 135 N CA 0.691 53.703 53.050 -0.064 0.000 0.888 135 N CB 0.005 38.479 38.487 -0.022 0.000 0.965 135 N HN 0.351 nan 8.380 nan 0.000 0.438 136 I N 0.496 120.926 120.570 -0.234 0.000 2.368 136 I HA -0.036 4.134 4.170 -0.000 0.000 0.238 136 I C 2.125 177.927 176.117 -0.525 0.000 1.076 136 I CA 0.509 61.550 61.300 -0.433 0.000 1.397 136 I CB -0.364 37.265 38.000 -0.617 0.000 1.141 136 I HN -0.053 nan 8.210 nan 0.000 0.430 137 L N 0.288 121.261 121.223 -0.417 0.000 2.362 137 L HA -0.037 4.303 4.340 -0.000 0.000 0.219 137 L C 2.033 178.663 176.870 -0.400 0.000 1.134 137 L CA 1.064 55.628 54.840 -0.460 0.000 0.807 137 L CB -0.791 41.110 42.059 -0.264 0.000 0.927 137 L HN 0.407 nan 8.230 nan 0.000 0.447 138 G N -2.923 105.724 108.800 -0.255 0.000 3.042 138 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.212 138 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.212 138 G C 0.244 175.123 174.900 -0.036 0.000 1.166 138 G CA -0.291 44.740 45.100 -0.114 0.000 0.767 138 G HN 0.493 nan 8.290 nan 0.000 0.546 139 H N -0.185 118.813 119.070 -0.121 0.000 2.672 139 H HA -0.112 4.444 4.556 -0.000 0.000 0.325 139 H C 0.665 175.959 175.328 -0.057 0.000 1.158 139 H CA 1.253 57.239 56.048 -0.103 0.000 1.134 139 H CB -1.178 28.521 29.762 -0.106 0.000 1.553 139 H HN 0.495 nan 8.280 nan 0.000 0.419 140 K N 0.626 121.039 120.400 0.021 0.000 2.399 140 K HA 0.284 4.604 4.320 -0.000 0.000 0.204 140 K C 0.697 177.321 176.600 0.041 0.000 1.023 140 K CA -0.029 56.276 56.287 0.029 0.000 1.127 140 K CB 1.160 33.666 32.500 0.010 0.000 0.856 140 K HN 0.146 nan 8.250 nan 0.000 0.514 141 L N 1.981 123.231 121.223 0.046 0.000 2.289 141 L HA 0.248 4.588 4.340 -0.000 0.000 0.285 141 L C 0.343 177.282 176.870 0.116 0.000 1.049 141 L CA -0.684 54.197 54.840 0.069 0.000 0.804 141 L CB 1.152 43.225 42.059 0.023 0.000 1.195 141 L HN 0.088 nan 8.230 nan 0.000 0.428 142 E N 1.152 121.426 120.200 0.124 0.000 2.437 142 E HA -0.122 4.228 4.350 -0.000 0.000 0.263 142 E C -0.927 175.800 176.600 0.212 0.000 1.030 142 E CA 0.186 56.675 56.400 0.150 0.000 0.934 142 E CB 0.542 30.313 29.700 0.119 0.000 0.943 142 E HN 0.331 nan 8.360 nan 0.000 0.444 143 Y N 4.613 124.968 120.300 0.092 0.000 2.636 143 Y HA 0.094 4.644 4.550 -0.000 0.000 0.334 143 Y C -0.740 175.228 175.900 0.115 0.000 1.286 143 Y CA -0.242 57.922 58.100 0.105 0.000 1.688 143 Y CB -0.817 37.683 38.460 0.068 0.000 1.662 143 Y HN 0.492 nan 8.280 nan 0.000 0.465 144 N N 1.797 120.486 118.700 -0.018 0.000 3.179 144 N HA 0.421 5.161 4.740 -0.000 0.000 0.250 144 N C -2.274 173.330 175.510 0.157 0.000 1.507 144 N CA -0.973 52.084 53.050 0.011 0.000 0.883 144 N CB 1.149 39.670 38.487 0.057 0.000 1.435 144 N HN 0.114 nan 8.380 nan 0.000 0.532 145 F N 0.267 120.214 119.950 -0.006 0.000 2.651 145 F HA 0.496 5.024 4.527 0.000 0.000 0.329 145 F C -1.592 174.218 175.800 0.018 0.000 1.186 145 F CA -0.537 57.484 58.000 0.035 0.000 1.046 145 F CB 1.374 40.391 39.000 0.029 0.000 1.296 145 F HN 0.474 nan 8.300 nan 0.000 0.497 146 N N 2.676 121.134 118.700 -0.404 0.000 2.463 146 N HA 0.292 5.032 4.740 -0.000 0.000 0.270 146 N C -0.501 174.917 175.510 -0.154 0.000 1.205 146 N CA -0.421 52.504 53.050 -0.208 0.000 0.974 146 N CB 1.439 39.798 38.487 -0.214 0.000 1.197 146 N HN 0.498 nan 8.380 nan 0.000 0.504 147 S N -0.747 114.923 115.700 -0.049 0.000 2.568 147 S HA 0.526 4.996 4.470 -0.000 0.000 0.282 147 S C 0.602 175.164 174.600 -0.064 0.000 1.338 147 S CA -0.226 57.967 58.200 -0.013 0.000 1.045 147 S CB 0.513 63.715 63.200 0.003 0.000 0.873 147 S HN 0.697 nan 8.310 nan 0.000 0.516 148 G N 2.168 110.935 108.800 -0.056 0.000 2.550 148 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 148 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 148 G C -2.048 172.766 174.900 -0.143 0.000 1.402 148 G CA -0.806 44.233 45.100 -0.102 0.000 0.784 148 G HN 0.530 nan 8.290 nan 0.000 0.482 149 N N -0.444 118.106 118.700 -0.250 0.000 2.354 149 N HA 0.527 5.267 4.740 -0.000 0.000 0.287 149 N C -0.813 174.313 175.510 -0.641 0.000 1.016 149 N CA -0.383 52.407 53.050 -0.432 0.000 0.871 149 N CB 2.360 40.397 38.487 -0.750 0.000 1.299 149 N HN 0.286 nan 8.380 nan 0.000 0.482 150 V N 3.529 123.089 119.914 -0.590 0.000 2.318 150 V HA 0.263 4.383 4.120 -0.000 0.000 0.271 150 V C -0.746 175.133 176.094 -0.357 0.000 1.030 150 V CA -0.566 61.382 62.300 -0.586 0.000 0.844 150 V CB -0.506 30.912 31.823 -0.675 0.000 1.015 150 V HN 0.460 nan 8.190 nan 0.000 0.460 151 Y N 5.350 125.682 120.300 0.053 0.000 2.404 151 Y HA 0.524 5.074 4.550 -0.000 0.000 0.344 151 Y C 0.375 176.274 175.900 -0.002 0.000 0.995 151 Y CA -0.554 57.570 58.100 0.041 0.000 1.201 151 Y CB 0.675 39.165 38.460 0.049 0.000 1.151 151 Y HN 0.451 nan 8.280 nan 0.000 0.517 152 I N 3.648 124.219 120.570 0.001 0.000 2.412 152 I HA 0.503 4.673 4.170 -0.000 0.000 0.296 152 I C -0.086 175.990 176.117 -0.069 0.000 0.987 152 I CA -0.536 60.703 61.300 -0.101 0.000 1.180 152 I CB 1.915 39.731 38.000 -0.306 0.000 1.340 152 I HN 0.622 nan 8.210 nan 0.000 0.455 153 T N 1.977 116.515 114.554 -0.027 0.000 2.896 153 T HA 0.779 5.129 4.350 -0.000 0.000 0.297 153 T C -0.433 174.243 174.700 -0.040 0.000 1.108 153 T CA -0.938 61.160 62.100 -0.003 0.000 1.004 153 T CB 1.750 70.632 68.868 0.023 0.000 1.159 153 T HN 0.632 nan 8.240 nan 0.000 0.499 154 A N 1.114 123.920 122.820 -0.022 0.000 2.425 154 A HA 0.535 4.855 4.320 -0.000 0.000 0.249 154 A C -0.010 177.539 177.584 -0.059 0.000 1.084 154 A CA -0.328 51.675 52.037 -0.057 0.000 0.781 154 A CB -0.046 18.948 19.000 -0.010 0.000 1.019 154 A HN 0.881 nan 8.150 nan 0.000 0.490 155 D N 1.266 121.607 120.400 -0.098 0.000 2.432 155 D HA 0.192 4.832 4.640 -0.000 0.000 0.265 155 D C 0.770 177.041 176.300 -0.049 0.000 1.160 155 D CA -0.387 53.576 54.000 -0.060 0.000 0.911 155 D CB 0.769 41.529 40.800 -0.066 0.000 1.052 155 D HN 0.552 nan 8.370 nan 0.000 0.508 156 K N 2.136 122.522 120.400 -0.022 0.000 2.147 156 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 156 K C 1.664 178.263 176.600 -0.002 0.000 1.049 156 K CA 1.216 57.498 56.287 -0.009 0.000 0.936 156 K CB 0.173 32.675 32.500 0.002 0.000 0.722 156 K HN 0.428 nan 8.250 nan 0.000 0.446 157 Q N 0.541 120.341 119.800 -0.001 0.000 2.226 157 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 157 Q C 0.514 176.519 176.000 0.008 0.000 0.975 157 Q CA 1.521 57.328 55.803 0.006 0.000 0.866 157 Q CB 0.212 28.956 28.738 0.009 0.000 0.915 157 Q HN 0.242 nan 8.270 nan 0.000 0.440 158 K N -0.132 120.268 120.400 -0.001 0.000 2.478 158 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 158 K C -0.172 176.432 176.600 0.008 0.000 1.033 158 K CA 0.107 56.398 56.287 0.006 0.000 1.091 158 K CB 0.532 33.032 32.500 0.001 0.000 0.844 158 K HN 0.114 nan 8.250 nan 0.000 0.507 159 N N 0.919 119.622 118.700 0.006 0.000 2.735 159 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 159 N C -0.458 175.070 175.510 0.029 0.000 1.083 159 N CA 1.128 54.198 53.050 0.033 0.000 0.703 159 N CB -0.917 37.608 38.487 0.064 0.000 1.005 159 N HN 0.527 nan 8.380 nan 0.000 0.550 160 G N -1.151 107.577 108.800 -0.120 0.000 3.003 160 G HA2 0.735 4.695 3.960 -0.000 0.000 0.243 160 G HA3 0.735 4.695 3.960 -0.000 0.000 0.243 160 G C -0.589 173.957 174.900 -0.590 0.000 1.176 160 G CA -0.241 44.600 45.100 -0.431 0.000 0.812 160 G HN 0.616 nan 8.290 nan 0.000 0.584 161 I N -2.797 117.341 120.570 -0.721 0.000 3.074 161 I HA 0.812 4.982 4.170 -0.000 0.000 0.310 161 I C -1.293 174.645 176.117 -0.298 0.000 1.153 161 I CA -1.229 59.769 61.300 -0.504 0.000 0.993 161 I CB 2.588 40.180 38.000 -0.679 0.000 1.237 161 I HN 0.332 nan 8.210 nan 0.000 0.443 162 K N 1.953 122.250 120.400 -0.172 0.000 2.340 162 K HA 0.921 5.241 4.320 -0.000 0.000 0.244 162 K C -1.175 175.398 176.600 -0.044 0.000 0.973 162 K CA -0.922 55.300 56.287 -0.108 0.000 0.828 162 K CB 2.433 34.947 32.500 0.023 0.000 1.226 162 K HN 0.859 nan 8.250 nan 0.000 0.437 163 A N 1.614 124.420 122.820 -0.023 0.000 2.572 163 A HA 0.662 4.982 4.320 -0.000 0.000 0.295 163 A C -1.557 176.159 177.584 0.219 0.000 1.072 163 A CA -0.765 51.355 52.037 0.138 0.000 0.691 163 A CB 1.368 20.493 19.000 0.207 0.000 1.291 163 A HN 0.808 nan 8.150 nan 0.000 0.404 164 N N -0.601 118.312 118.700 0.355 0.000 2.277 164 N HA 0.860 5.600 4.740 -0.000 0.000 0.286 164 N C -1.279 174.533 175.510 0.503 0.000 1.140 164 N CA -0.300 52.958 53.050 0.347 0.000 0.799 164 N CB 2.354 41.016 38.487 0.291 0.000 1.596 164 N HN 0.798 nan 8.380 nan 0.000 0.473 165 F N -1.710 118.330 119.950 0.151 0.000 2.799 165 F HA 0.502 5.029 4.527 -0.000 0.000 0.316 165 F C -1.852 173.978 175.800 0.050 0.000 1.155 165 F CA -1.163 56.883 58.000 0.076 0.000 0.916 165 F CB 1.021 39.986 39.000 -0.057 0.000 1.294 165 F HN 0.062 nan 8.300 nan 0.000 0.447 166 K N 2.447 122.942 120.400 0.159 0.000 2.323 166 K HA 0.661 4.981 4.320 -0.000 0.000 0.259 166 K C -1.358 175.247 176.600 0.009 0.000 0.947 166 K CA -0.832 55.476 56.287 0.035 0.000 0.819 166 K CB 2.128 34.643 32.500 0.024 0.000 1.109 166 K HN 0.450 nan 8.250 nan 0.000 0.429 167 I N 3.127 123.654 120.570 -0.071 0.000 2.377 167 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 167 I C 0.055 175.998 176.117 -0.290 0.000 0.987 167 I CA -0.672 60.492 61.300 -0.226 0.000 1.185 167 I CB 1.393 39.236 38.000 -0.261 0.000 1.341 167 I HN 0.475 nan 8.210 nan 0.000 0.455 168 R N 5.439 125.746 120.500 -0.323 0.000 2.246 168 R HA 0.353 4.693 4.340 -0.000 0.000 0.332 168 R C -0.638 175.499 176.300 -0.272 0.000 0.974 168 R CA -0.700 55.267 56.100 -0.221 0.000 0.837 168 R CB 1.021 31.248 30.300 -0.122 0.000 1.145 168 R HN 0.486 nan 8.270 nan 0.000 0.467 169 H N 2.075 121.142 119.070 -0.005 0.000 2.580 169 H HA 0.139 4.695 4.556 -0.000 0.000 0.322 169 H C 0.025 175.367 175.328 0.023 0.000 1.082 169 H CA -0.360 55.700 56.048 0.020 0.000 1.383 169 H CB 0.882 30.711 29.762 0.112 0.000 1.450 169 H HN 0.336 nan 8.280 nan 0.000 0.505 170 N N 3.473 122.252 118.700 0.131 0.000 2.497 170 N HA 0.091 4.831 4.740 -0.000 0.000 0.268 170 N C 0.367 175.938 175.510 0.101 0.000 1.171 170 N CA 0.029 53.133 53.050 0.089 0.000 0.948 170 N CB 1.135 39.661 38.487 0.066 0.000 1.069 170 N HN 0.448 nan 8.380 nan 0.000 0.460 171 I N 1.296 121.913 120.570 0.078 0.000 2.499 171 I HA 0.027 4.197 4.170 -0.000 0.000 0.296 171 I C 1.909 178.058 176.117 0.054 0.000 0.992 171 I CA -0.521 60.818 61.300 0.065 0.000 1.297 171 I CB 1.128 39.161 38.000 0.054 0.000 1.410 171 I HN 0.572 nan 8.210 nan 0.000 0.507 172 E N 2.982 123.213 120.200 0.051 0.000 2.267 172 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 172 E C 0.685 177.306 176.600 0.036 0.000 0.998 172 E CA 1.375 57.803 56.400 0.047 0.000 0.830 172 E CB -0.259 29.468 29.700 0.045 0.000 0.751 172 E HN 0.788 nan 8.360 nan 0.000 0.491 173 D N -0.084 120.335 120.400 0.032 0.000 2.349 173 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 173 D C 1.393 177.708 176.300 0.025 0.000 1.029 173 D CA 0.808 54.823 54.000 0.026 0.000 0.879 173 D CB 0.483 41.296 40.800 0.022 0.000 0.906 173 D HN 0.380 nan 8.370 nan 0.000 0.528 174 G N -0.852 107.965 108.800 0.029 0.000 2.238 174 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 174 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 174 G C 0.474 175.389 174.900 0.025 0.000 0.996 174 G CA 0.261 45.376 45.100 0.025 0.000 0.632 174 G HN 0.572 nan 8.290 nan 0.000 0.503 175 S N -0.764 114.953 115.700 0.028 0.000 2.598 175 S HA 0.769 5.239 4.470 -0.000 0.000 0.267 175 S C 0.422 175.043 174.600 0.036 0.000 1.189 175 S CA 0.493 58.710 58.200 0.028 0.000 1.010 175 S CB 1.090 64.306 63.200 0.027 0.000 1.084 175 S HN 1.645 nan 8.310 nan 0.000 0.541 176 V N 0.827 120.764 119.914 0.038 0.000 2.841 176 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 176 V C -1.197 174.939 176.094 0.070 0.000 1.090 176 V CA -0.975 61.355 62.300 0.050 0.000 0.930 176 V CB 1.470 33.307 31.823 0.023 0.000 1.014 176 V HN 0.736 nan 8.190 nan 0.000 0.425 177 Q N 3.109 122.979 119.800 0.118 0.000 2.400 177 Q HA 0.590 4.930 4.340 -0.000 0.000 0.255 177 Q C -1.056 175.056 176.000 0.187 0.000 1.008 177 Q CA -0.395 55.510 55.803 0.171 0.000 0.841 177 Q CB 1.301 30.178 28.738 0.232 0.000 1.220 177 Q HN 0.967 nan 8.270 nan 0.000 0.474 178 L N 3.212 124.504 121.223 0.114 0.000 2.397 178 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 178 L C -0.923 175.974 176.870 0.046 0.000 1.148 178 L CA 0.328 55.197 54.840 0.047 0.000 0.825 178 L CB 1.030 43.094 42.059 0.008 0.000 1.117 178 L HN 0.725 nan 8.230 nan 0.000 0.456 179 A N 4.411 127.196 122.820 -0.059 0.000 2.409 179 A HA 0.418 4.738 4.320 -0.000 0.000 0.300 179 A C -0.962 176.527 177.584 -0.158 0.000 1.273 179 A CA -0.725 51.142 52.037 -0.284 0.000 0.774 179 A CB 0.008 18.843 19.000 -0.274 0.000 1.144 179 A HN 0.698 nan 8.150 nan 0.000 0.472 180 D N 2.007 122.275 120.400 -0.220 0.000 2.343 180 D HA 0.274 4.914 4.640 -0.000 0.000 0.255 180 D C -0.586 175.572 176.300 -0.237 0.000 1.187 180 D CA 0.792 54.705 54.000 -0.146 0.000 0.875 180 D CB 0.652 41.379 40.800 -0.122 0.000 1.136 180 D HN 0.553 nan 8.370 nan 0.000 0.469 181 H N 1.462 120.267 119.070 -0.442 0.000 2.476 181 H HA 0.261 4.817 4.556 -0.000 0.000 0.328 181 H C -0.842 174.310 175.328 -0.293 0.000 1.073 181 H CA -0.493 55.221 56.048 -0.557 0.000 1.229 181 H CB 0.826 29.760 29.762 -1.380 0.000 1.432 181 H HN 0.317 nan 8.280 nan 0.000 0.477 182 Y N 2.454 122.658 120.300 -0.160 0.000 2.376 182 Y HA 0.393 4.943 4.550 -0.000 0.000 0.340 182 Y C -0.924 174.980 175.900 0.007 0.000 0.965 182 Y CA -0.733 57.334 58.100 -0.055 0.000 1.078 182 Y CB 1.430 39.861 38.460 -0.047 0.000 1.193 182 Y HN 0.656 nan 8.280 nan 0.000 0.452 183 Q N 4.746 124.045 119.800 -0.835 0.000 2.359 183 Q HA 0.519 4.859 4.340 -0.000 0.000 0.274 183 Q C -1.945 173.691 176.000 -0.607 0.000 1.074 183 Q CA -0.812 54.706 55.803 -0.475 0.000 0.810 183 Q CB 2.133 30.848 28.738 -0.038 0.000 1.342 183 Q HN 0.851 nan 8.270 nan 0.000 0.427 184 Q N 2.068 121.678 119.800 -0.317 0.000 2.331 184 Q HA 0.494 4.834 4.340 -0.000 0.000 0.272 184 Q C -1.629 174.328 176.000 -0.072 0.000 1.062 184 Q CA -0.807 54.879 55.803 -0.195 0.000 0.806 184 Q CB 2.219 30.888 28.738 -0.115 0.000 1.312 184 Q HN 0.550 nan 8.270 nan 0.000 0.431 185 N N 0.690 119.319 118.700 -0.118 0.000 2.258 185 N HA 0.611 5.351 4.740 -0.000 0.000 0.299 185 N C -1.556 173.906 175.510 -0.081 0.000 1.047 185 N CA -0.497 52.520 53.050 -0.055 0.000 0.814 185 N CB 2.200 40.593 38.487 -0.157 0.000 1.413 185 N HN 0.560 nan 8.380 nan 0.000 0.478 186 T N -1.843 112.805 114.554 0.156 0.000 2.933 186 T HA 0.611 4.961 4.350 -0.000 0.000 0.305 186 T C -3.153 171.758 174.700 0.352 0.000 1.092 186 T CA -2.031 60.188 62.100 0.198 0.000 1.008 186 T CB 2.218 71.153 68.868 0.112 0.000 1.102 186 T HN 0.096 nan 8.240 nan 0.000 0.469 187 P HA 0.379 nan 4.420 nan 0.000 0.271 187 P C 0.540 177.945 177.300 0.176 0.000 1.218 187 P CA -0.536 62.725 63.100 0.269 0.000 0.780 187 P CB 0.910 32.722 31.700 0.186 0.000 0.901 188 I N 0.581 121.238 120.570 0.145 0.000 2.480 188 I HA 0.024 4.194 4.170 -0.000 0.000 0.251 188 I C 1.657 177.817 176.117 0.071 0.000 1.124 188 I CA 0.899 62.258 61.300 0.097 0.000 1.444 188 I CB -0.514 37.531 38.000 0.075 0.000 1.098 188 I HN 0.424 nan 8.210 nan 0.000 0.428 189 G N 0.594 109.433 108.800 0.064 0.000 2.588 189 G HA2 0.055 4.015 3.960 -0.000 0.000 0.281 189 G HA3 0.055 4.015 3.960 -0.000 0.000 0.281 189 G C 0.290 175.216 174.900 0.044 0.000 1.236 189 G CA 0.125 45.253 45.100 0.046 0.000 0.969 189 G HN 0.332 nan 8.290 nan 0.000 0.504 190 D N -1.145 119.275 120.400 0.032 0.000 2.333 190 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 190 D C 1.426 177.739 176.300 0.022 0.000 0.984 190 D CA 0.310 54.327 54.000 0.028 0.000 0.873 190 D CB -0.577 40.236 40.800 0.022 0.000 0.935 190 D HN 0.521 nan 8.370 nan 0.000 0.521 191 G N 1.329 110.138 108.800 0.016 0.000 2.664 191 G HA2 0.339 4.298 3.960 -0.000 0.000 0.242 191 G HA3 0.339 4.298 3.960 -0.000 0.000 0.242 191 G C -2.058 172.846 174.900 0.007 0.000 1.225 191 G CA -0.768 44.336 45.100 0.006 0.000 0.849 191 G HN 0.128 nan 8.290 nan 0.000 0.581 192 P HA 0.281 nan 4.420 nan 0.000 0.271 192 P C -0.033 177.259 177.300 -0.014 0.000 1.218 192 P CA -0.178 62.922 63.100 0.001 0.000 0.780 192 P CB 1.210 32.906 31.700 -0.006 0.000 0.901 193 V N -0.321 119.593 119.914 0.000 0.000 3.074 193 V HA 0.536 4.656 4.120 -0.000 0.000 0.314 193 V C -0.361 175.738 176.094 0.008 0.000 1.117 193 V CA -1.307 60.980 62.300 -0.023 0.000 1.014 193 V CB 1.673 33.505 31.823 0.015 0.000 1.057 193 V HN 0.256 nan 8.190 nan 0.000 0.438 194 L N 2.728 123.940 121.223 -0.018 0.000 2.281 194 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 194 L C -0.514 176.408 176.870 0.086 0.000 1.074 194 L CA -0.235 54.598 54.840 -0.012 0.000 0.817 194 L CB 0.925 42.922 42.059 -0.102 0.000 1.168 194 L HN 0.490 nan 8.230 nan 0.000 0.434 195 L N 6.322 127.582 121.223 0.061 0.000 2.272 195 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 195 L C -1.945 174.983 176.870 0.096 0.000 1.032 195 L CA -1.744 53.134 54.840 0.063 0.000 0.810 195 L CB 1.342 43.423 42.059 0.036 0.000 1.205 195 L HN 0.403 nan 8.230 nan 0.000 0.422 196 P HA 0.252 nan 4.420 nan 0.000 0.282 196 P C -1.119 176.323 177.300 0.237 0.000 1.259 196 P CA -0.649 62.638 63.100 0.312 0.000 0.826 196 P CB 1.330 33.237 31.700 0.346 0.000 1.064 197 D N 0.652 121.172 120.400 0.201 0.000 2.360 197 D HA 0.116 4.756 4.640 -0.000 0.000 0.242 197 D C 0.289 176.647 176.300 0.097 0.000 1.184 197 D CA 0.204 54.223 54.000 0.031 0.000 0.930 197 D CB -0.057 40.679 40.800 -0.106 0.000 1.161 197 D HN 0.241 nan 8.370 nan 0.000 0.447 198 N N 1.618 120.365 118.700 0.079 0.000 2.412 198 N HA 0.085 4.825 4.740 -0.000 0.000 0.254 198 N C 0.091 175.711 175.510 0.183 0.000 1.232 198 N CA 0.503 53.618 53.050 0.108 0.000 0.880 198 N CB 0.177 38.707 38.487 0.070 0.000 1.076 198 N HN 0.480 nan 8.380 nan 0.000 0.458 199 H N -0.864 118.258 119.070 0.088 0.000 2.883 199 H HA 0.384 4.940 4.556 -0.000 0.000 0.277 199 H C -1.403 174.052 175.328 0.211 0.000 1.451 199 H CA -0.861 55.238 56.048 0.085 0.000 1.157 199 H CB 0.643 30.370 29.762 -0.058 0.000 1.851 199 H HN 0.531 nan 8.280 nan 0.000 0.566 200 Y N -0.290 120.023 120.300 0.021 0.000 2.615 200 Y HA 0.697 5.247 4.550 -0.000 0.000 0.341 200 Y C -1.756 174.075 175.900 -0.115 0.000 1.089 200 Y CA -1.454 56.559 58.100 -0.144 0.000 1.049 200 Y CB 1.500 39.849 38.460 -0.186 0.000 1.296 200 Y HN 0.523 nan 8.280 nan 0.000 0.470 201 L N 2.724 123.907 121.223 -0.068 0.000 2.307 201 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 201 L C -0.142 176.705 176.870 -0.037 0.000 1.023 201 L CA -0.939 53.826 54.840 -0.126 0.000 0.810 201 L CB 1.930 43.905 42.059 -0.139 0.000 1.231 201 L HN 0.798 nan 8.230 nan 0.000 0.423 202 S N 1.728 117.412 115.700 -0.026 0.000 2.449 202 S HA 0.655 5.125 4.470 -0.000 0.000 0.310 202 S C -0.437 174.166 174.600 0.005 0.000 1.096 202 S CA -0.328 57.894 58.200 0.037 0.000 1.095 202 S CB 1.104 64.374 63.200 0.117 0.000 1.007 202 S HN 0.609 nan 8.310 nan 0.000 0.474 203 T N 4.500 119.060 114.554 0.010 0.000 2.887 203 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 203 T C -1.102 173.656 174.700 0.097 0.000 1.021 203 T CA -0.629 61.501 62.100 0.049 0.000 1.000 203 T CB 1.643 70.529 68.868 0.031 0.000 1.034 203 T HN 0.641 nan 8.240 nan 0.000 0.467 204 Q N 1.181 121.068 119.800 0.146 0.000 2.330 204 Q HA 0.693 5.033 4.340 -0.000 0.000 0.269 204 Q C -1.088 175.026 176.000 0.191 0.000 1.022 204 Q CA -0.492 55.417 55.803 0.177 0.000 0.796 204 Q CB 1.995 30.861 28.738 0.212 0.000 1.271 204 Q HN 0.634 nan 8.270 nan 0.000 0.450 205 S N 0.942 116.752 115.700 0.184 0.000 2.547 205 S HA 0.883 5.353 4.470 -0.000 0.000 0.281 205 S C -1.412 173.259 174.600 0.118 0.000 1.118 205 S CA -0.840 57.440 58.200 0.133 0.000 0.947 205 S CB 1.800 65.094 63.200 0.156 0.000 1.053 205 S HN 0.618 nan 8.310 nan 0.000 0.482 206 A N 2.479 125.334 122.820 0.059 0.000 2.343 206 A HA 0.808 5.128 4.320 -0.000 0.000 0.308 206 A C -1.456 176.116 177.584 -0.020 0.000 1.092 206 A CA -0.524 51.538 52.037 0.041 0.000 0.751 206 A CB 0.491 19.531 19.000 0.066 0.000 1.203 206 A HN 0.582 nan 8.150 nan 0.000 0.452 207 L N 2.293 123.476 121.223 -0.067 0.000 2.322 207 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 207 L C 0.617 177.476 176.870 -0.019 0.000 1.014 207 L CA 0.405 55.138 54.840 -0.179 0.000 0.815 207 L CB 1.810 43.528 42.059 -0.569 0.000 1.247 207 L HN 0.925 nan 8.230 nan 0.000 0.421 208 S N 1.645 117.408 115.700 0.106 0.000 2.776 208 S HA 0.820 5.290 4.470 -0.000 0.000 0.292 208 S C -1.185 173.524 174.600 0.181 0.000 1.187 208 S CA -1.088 57.231 58.200 0.199 0.000 0.834 208 S CB 2.208 65.465 63.200 0.094 0.000 1.199 208 S HN 0.285 nan 8.310 nan 0.000 0.514 209 K N 0.865 121.327 120.400 0.102 0.000 2.375 209 K HA 0.483 4.803 4.320 -0.000 0.000 0.249 209 K C -1.679 175.044 176.600 0.205 0.000 0.942 209 K CA -0.539 55.801 56.287 0.088 0.000 0.806 209 K CB 1.774 34.248 32.500 -0.044 0.000 1.227 209 K HN 0.784 nan 8.250 nan 0.000 0.430 210 D N 3.296 123.943 120.400 0.411 0.000 2.316 210 D HA 0.136 4.776 4.640 -0.000 0.000 0.245 210 D C -1.507 174.818 176.300 0.041 0.000 1.171 210 D CA -1.999 52.051 54.000 0.082 0.000 0.856 210 D CB 1.194 41.914 40.800 -0.135 0.000 1.090 210 D HN 0.082 nan 8.370 nan 0.000 0.476 211 P HA -0.030 nan 4.420 nan 0.000 0.230 211 P C 0.060 177.350 177.300 -0.017 0.000 1.158 211 P CA 0.688 63.795 63.100 0.012 0.000 0.769 211 P CB 0.247 31.950 31.700 0.006 0.000 0.807 212 N N -0.588 118.083 118.700 -0.048 0.000 2.270 212 N HA 0.026 4.766 4.740 -0.000 0.000 0.198 212 N C 0.204 175.653 175.510 -0.102 0.000 1.117 212 N CA -0.118 52.895 53.050 -0.061 0.000 0.845 212 N CB 0.088 38.540 38.487 -0.058 0.000 0.980 212 N HN 0.050 nan 8.380 nan 0.000 0.486 213 E N 1.258 121.356 120.200 -0.169 0.000 2.134 213 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 213 E C 0.301 176.816 176.600 -0.143 0.000 0.959 213 E CA -0.325 55.910 56.400 -0.275 0.000 0.783 213 E CB 0.636 29.898 29.700 -0.730 0.000 1.095 213 E HN -0.145 nan 8.360 nan 0.000 0.399 214 K N 3.312 123.668 120.400 -0.072 0.000 2.356 214 K HA 0.161 4.481 4.320 -0.000 0.000 0.195 214 K C 0.197 176.821 176.600 0.040 0.000 1.037 214 K CA 0.189 56.474 56.287 -0.003 0.000 1.014 214 K CB 0.233 32.729 32.500 -0.008 0.000 0.815 214 K HN 0.419 nan 8.250 nan 0.000 0.507 215 R N 1.433 121.953 120.500 0.032 0.000 2.615 215 R HA 0.071 4.411 4.340 -0.000 0.000 0.270 215 R C 0.003 176.451 176.300 0.246 0.000 1.081 215 R CA -0.552 55.611 56.100 0.105 0.000 1.154 215 R CB 0.323 30.674 30.300 0.085 0.000 1.063 215 R HN -0.083 nan 8.270 nan 0.000 0.519 216 D N 1.964 122.519 120.400 0.258 0.000 2.401 216 D HA 0.005 4.645 4.640 -0.000 0.000 0.254 216 D C -0.467 176.144 176.300 0.517 0.000 1.192 216 D CA 0.687 54.903 54.000 0.359 0.000 0.885 216 D CB 0.318 41.297 40.800 0.299 0.000 1.147 216 D HN 0.539 nan 8.370 nan 0.000 0.478 217 H N 1.354 120.500 119.070 0.127 0.000 2.948 217 H HA 0.513 5.069 4.556 -0.000 0.000 0.315 217 H C -1.582 173.213 175.328 -0.888 0.000 1.360 217 H CA -1.135 54.751 56.048 -0.270 0.000 1.125 217 H CB 0.948 30.631 29.762 -0.130 0.000 1.844 217 H HN 0.405 nan 8.280 nan 0.000 0.529 218 M N 2.147 121.194 119.600 -0.922 0.000 2.277 218 M HA 0.431 4.911 4.480 -0.000 0.000 0.282 218 M C -2.086 174.130 176.300 -0.141 0.000 1.074 218 M CA -0.729 54.171 55.300 -0.667 0.000 0.954 218 M CB 1.945 34.032 32.600 -0.854 0.000 1.672 218 M HN 0.379 nan 8.290 nan 0.000 0.471 219 V N 5.253 125.149 119.914 -0.030 0.000 2.439 219 V HA 0.588 4.708 4.120 -0.000 0.000 0.282 219 V C -0.899 175.192 176.094 -0.005 0.000 1.039 219 V CA -0.677 61.622 62.300 -0.001 0.000 0.913 219 V CB 1.503 33.340 31.823 0.024 0.000 0.983 219 V HN 0.761 nan 8.190 nan 0.000 0.460 220 L N 6.285 127.503 121.223 -0.008 0.000 2.409 220 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 220 L C -1.162 175.667 176.870 -0.069 0.000 0.980 220 L CA -0.438 54.397 54.840 -0.008 0.000 0.826 220 L CB 1.709 43.837 42.059 0.114 0.000 1.268 220 L HN 0.620 nan 8.230 nan 0.000 0.407 221 L N 4.394 125.564 121.223 -0.088 0.000 2.325 221 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 221 L C -0.946 175.810 176.870 -0.190 0.000 1.004 221 L CA 0.239 54.980 54.840 -0.164 0.000 0.823 221 L CB 1.551 43.541 42.059 -0.115 0.000 1.236 221 L HN 0.741 nan 8.230 nan 0.000 0.415 222 E N 4.088 124.097 120.200 -0.317 0.000 2.288 222 E HA 0.535 4.885 4.350 -0.000 0.000 0.268 222 E C -1.698 174.624 176.600 -0.464 0.000 0.885 222 E CA -0.521 55.736 56.400 -0.237 0.000 0.767 222 E CB 2.211 31.833 29.700 -0.130 0.000 1.220 222 E HN 0.436 nan 8.360 nan 0.000 0.427 223 F N 0.977 120.938 119.950 0.018 0.000 2.507 223 F HA 0.479 5.006 4.527 0.000 0.000 0.325 223 F C -0.541 175.268 175.800 0.014 0.000 1.116 223 F CA -0.898 57.119 58.000 0.029 0.000 0.930 223 F CB 1.683 40.704 39.000 0.034 0.000 1.146 223 F HN 0.083 nan 8.300 nan 0.000 0.447 224 V N 2.096 122.107 119.914 0.163 0.000 2.577 224 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 224 V C -0.637 175.472 176.094 0.025 0.000 1.042 224 V CA -0.637 61.699 62.300 0.060 0.000 0.872 224 V CB 2.041 33.868 31.823 0.006 0.000 0.998 224 V HN 0.807 nan 8.190 nan 0.000 0.423 225 T N 3.500 118.033 114.554 -0.034 0.000 2.848 225 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 225 T C 0.076 174.627 174.700 -0.247 0.000 0.995 225 T CA -0.330 61.705 62.100 -0.108 0.000 0.970 225 T CB 1.846 70.677 68.868 -0.061 0.000 0.976 225 T HN 0.955 nan 8.240 nan 0.000 0.441 226 A N 2.194 124.754 122.820 -0.432 0.000 2.340 226 A HA 0.898 5.218 4.320 -0.000 0.000 0.268 226 A C 0.260 177.555 177.584 -0.482 0.000 1.100 226 A CA -0.318 51.363 52.037 -0.594 0.000 0.803 226 A CB 0.166 18.397 19.000 -1.282 0.000 1.043 226 A HN 1.255 nan 8.150 nan 0.000 0.488 227 A N -0.245 122.227 122.820 -0.580 0.000 2.557 227 A HA 0.798 5.118 4.320 -0.000 0.000 0.292 227 A C 0.564 177.783 177.584 -0.609 0.000 1.139 227 A CA -0.011 51.672 52.037 -0.589 0.000 0.665 227 A CB 0.189 18.790 19.000 -0.666 0.000 1.285 227 A HN 2.627 nan 8.150 nan 0.000 0.433 228 G N -1.502 107.134 108.800 -0.273 0.000 2.179 228 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 228 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 228 G C -0.217 174.727 174.900 0.074 0.000 0.990 228 G CA 0.315 45.439 45.100 0.041 0.000 0.646 228 G HN 1.130 nan 8.290 nan 0.000 0.517 229 I N 1.905 122.497 120.570 0.037 0.000 2.478 229 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 229 I C 0.398 176.628 176.117 0.188 0.000 1.042 229 I CA 0.002 61.351 61.300 0.081 0.000 1.067 229 I CB 2.307 40.314 38.000 0.012 0.000 1.233 229 I HN 0.310 nan 8.210 nan 0.000 0.431 230 T N 0.000 114.621 114.554 0.111 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.119 62.100 0.031 0.000 1.349 230 T CB 0.000 68.875 68.868 0.012 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658