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 2lip_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNYAATRYP IILVHGLTGT DKYAGVLEYW YGIQEDLQQR GATVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK TVLAATGATK VNLVGHSQGG LTSRYVAAVA DATA SEQUENCE PDLVASVTTI GTPHRGSEFA DFVQGVLAYD PTGLSSTVIA AFVNVFGILT DATA SEQUENCE SSSNNTNQDA LAALKTLTTA QAATYNQNYP SAGLGAPGSc QTGAPTETVG DATA SEQUENCE GNTHLLYSWA GTAIQPTISV FGVTGATDTS TIPLVDPANA LDPSTLALFG DATA SEQUENCE TGTVMVNRGS GQNDGVVSKc SALYGQVLST SYKWNHLDEI NQLLGVRGAN DATA SEQUENCE AEDPVAVIRT HANRLKLAGV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N -0.347 120.064 120.400 0.019 0.000 3.024 2 D HA 0.193 4.841 4.640 0.015 0.000 0.354 2 D C -0.804 175.524 176.300 0.048 0.000 1.431 2 D CA 0.168 54.187 54.000 0.032 0.000 0.842 2 D CB -0.182 40.639 40.800 0.037 0.000 1.437 2 D HN 0.607 nan 8.370 nan 0.000 0.507 3 N N -0.646 118.090 118.700 0.060 0.000 2.328 3 N HA 0.017 4.765 4.740 0.015 0.000 0.247 3 N C 0.636 176.188 175.510 0.069 0.000 1.165 3 N CA -0.434 52.643 53.050 0.045 0.000 0.873 3 N CB -0.424 38.072 38.487 0.015 0.000 1.125 3 N HN 0.419 nan 8.380 nan 0.000 0.513 4 Y N 1.789 122.078 120.300 -0.019 0.000 2.207 4 Y HA -0.057 4.498 4.550 0.007 0.000 0.287 4 Y C 1.763 177.650 175.900 -0.021 0.000 1.156 4 Y CA 2.111 60.200 58.100 -0.017 0.000 1.182 4 Y CB -0.068 38.384 38.460 -0.014 0.000 0.979 4 Y HN 0.283 nan 8.280 nan 0.000 0.521 5 A N -0.573 122.243 122.820 -0.007 0.000 2.545 5 A HA 0.645 4.974 4.320 0.015 0.000 0.277 5 A C 0.823 178.368 177.584 -0.065 0.000 1.301 5 A CA 0.157 52.141 52.037 -0.088 0.000 0.935 5 A CB -0.884 18.126 19.000 0.017 0.000 1.093 5 A HN 0.365 nan 8.150 nan 0.000 0.519 6 A N 1.745 124.531 122.820 -0.057 0.000 2.915 6 A HA 0.487 4.816 4.320 0.015 0.000 0.292 6 A C 0.927 178.468 177.584 -0.071 0.000 1.632 6 A CA 0.278 52.286 52.037 -0.048 0.000 1.337 6 A CB -1.307 17.674 19.000 -0.032 0.000 1.111 6 A HN 0.582 nan 8.150 nan 0.000 0.569 7 T N -1.137 113.376 114.554 -0.069 0.000 2.868 7 T HA 0.240 4.599 4.350 0.015 0.000 0.292 7 T C 1.238 175.875 174.700 -0.104 0.000 1.028 7 T CA -0.363 61.690 62.100 -0.078 0.000 1.059 7 T CB 1.156 70.000 68.868 -0.040 0.000 0.991 7 T HN 0.630 nan 8.240 nan 0.000 0.531 8 R N 0.178 120.564 120.500 -0.191 0.000 2.075 8 R HA -0.041 4.308 4.340 0.015 0.000 0.232 8 R C -0.249 175.815 176.300 -0.393 0.000 1.126 8 R CA 0.981 56.862 56.100 -0.366 0.000 0.963 8 R CB -0.141 29.791 30.300 -0.614 0.000 0.858 8 R HN 0.707 nan 8.270 nan 0.000 0.435 9 Y N 0.497 120.798 120.300 0.002 0.000 2.361 9 Y HA 0.406 4.964 4.550 0.014 0.000 0.332 9 Y C -2.031 173.877 175.900 0.014 0.000 1.101 9 Y CA -3.597 54.506 58.100 0.006 0.000 1.137 9 Y CB 0.797 39.260 38.460 0.006 0.000 1.207 9 Y HN 0.059 nan 8.280 nan 0.000 0.463 10 P HA 0.062 nan 4.420 nan 0.000 0.267 10 P C -0.562 176.819 177.300 0.135 0.000 1.200 10 P CA 0.329 63.524 63.100 0.159 0.000 0.772 10 P CB 0.582 32.381 31.700 0.165 0.000 0.855 11 I N 3.466 124.108 120.570 0.120 0.000 2.336 11 I HA 0.328 4.507 4.170 0.015 0.000 0.292 11 I C 0.212 176.385 176.117 0.094 0.000 0.991 11 I CA -0.367 60.976 61.300 0.072 0.000 1.227 11 I CB 0.708 38.717 38.000 0.015 0.000 1.366 11 I HN 0.098 nan 8.210 nan 0.000 0.466 12 I N 7.262 127.870 120.570 0.064 0.000 2.389 12 I HA 0.340 4.519 4.170 0.015 0.000 0.288 12 I C -0.456 175.648 176.117 -0.021 0.000 0.999 12 I CA -0.611 60.745 61.300 0.094 0.000 1.129 12 I CB 1.520 39.602 38.000 0.136 0.000 1.288 12 I HN 0.319 nan 8.210 nan 0.000 0.444 13 L N 6.912 128.058 121.223 -0.129 0.000 2.290 13 L HA 0.446 4.795 4.340 0.015 0.000 0.284 13 L C -0.449 176.409 176.870 -0.021 0.000 1.078 13 L CA -0.719 53.897 54.840 -0.373 0.000 0.815 13 L CB 1.416 42.852 42.059 -1.038 0.000 1.162 13 L HN 0.300 nan 8.230 nan 0.000 0.435 14 V N 2.985 123.000 119.914 0.168 0.000 2.350 14 V HA 0.230 4.359 4.120 0.015 0.000 0.285 14 V C 0.230 176.464 176.094 0.232 0.000 1.014 14 V CA -0.833 61.550 62.300 0.137 0.000 0.831 14 V CB 0.900 32.734 31.823 0.017 0.000 1.000 14 V HN 0.730 nan 8.190 nan 0.000 0.433 15 H N 2.968 122.030 119.070 -0.014 0.000 2.671 15 H HA 0.549 5.113 4.556 0.014 0.000 0.372 15 H C 0.546 175.670 175.328 -0.341 0.000 1.227 15 H CA 0.090 55.809 56.048 -0.547 0.000 1.426 15 H CB 1.574 30.563 29.762 -1.288 0.000 1.480 15 H HN 0.602 nan 8.280 nan 0.000 0.611 16 G N 0.951 109.701 108.800 -0.083 0.000 3.182 16 G HA2 0.319 4.288 3.960 0.015 0.000 0.167 16 G HA3 0.319 4.288 3.960 0.015 0.000 0.167 16 G C -0.049 174.872 174.900 0.034 0.000 1.537 16 G CA -0.769 44.317 45.100 -0.023 0.000 1.046 16 G HN 0.431 nan 8.290 nan 0.000 0.580 17 L N -0.273 120.957 121.223 0.011 0.000 2.470 17 L HA 0.444 4.793 4.340 0.015 0.000 0.243 17 L C 0.728 177.518 176.870 -0.134 0.000 1.227 17 L CA 0.603 55.376 54.840 -0.112 0.000 0.824 17 L CB -0.008 42.016 42.059 -0.059 0.000 1.175 17 L HN 0.654 nan 8.230 nan 0.000 0.503 18 T N 0.428 114.707 114.554 -0.457 0.000 0.758 18 T HA 0.263 4.622 4.350 0.015 0.000 0.752 18 T C 0.042 174.579 174.700 -0.272 0.000 0.988 18 T CA 0.208 62.151 62.100 -0.261 0.000 3.970 18 T CB -1.606 67.333 68.868 0.119 0.000 2.245 18 T HN 1.541 nan 8.240 nan 0.000 0.393 19 G N 2.384 111.030 108.800 -0.256 0.000 3.116 19 G HA2 0.289 4.258 3.960 0.015 0.000 0.685 19 G HA3 0.289 4.258 3.960 0.015 0.000 0.685 19 G C 0.383 175.132 174.900 -0.253 0.000 1.327 19 G CA 0.240 45.221 45.100 -0.199 0.000 1.107 19 G HN 2.207 nan 8.290 nan 0.000 0.591 20 T N -0.306 114.157 114.554 -0.152 0.000 3.820 20 T HA 0.629 4.988 4.350 0.015 0.000 0.224 20 T C 0.738 175.352 174.700 -0.143 0.000 0.869 20 T CA 1.635 63.670 62.100 -0.108 0.000 0.932 20 T CB -0.760 68.083 68.868 -0.042 0.000 1.259 20 T HN 1.656 nan 8.240 nan 0.000 0.676 21 D N 1.188 121.424 120.400 -0.272 0.000 2.375 21 D HA 0.463 5.111 4.640 0.015 0.000 0.247 21 D C 1.311 177.381 176.300 -0.384 0.000 1.061 21 D CA -0.351 53.507 54.000 -0.237 0.000 0.834 21 D CB 0.942 41.637 40.800 -0.175 0.000 1.247 21 D HN 0.342 nan 8.370 nan 0.000 0.489 22 K N -0.743 119.562 120.400 -0.158 0.000 2.097 22 K HA 0.213 4.542 4.320 0.015 0.000 0.205 22 K C 0.922 177.523 176.600 0.000 0.000 1.050 22 K CA 1.932 58.197 56.287 -0.037 0.000 0.938 22 K CB -0.367 32.142 32.500 0.015 0.000 0.718 22 K HN 1.473 nan 8.250 nan 0.000 0.442 23 Y N -1.185 119.119 120.300 0.008 0.000 2.949 23 Y HA 0.411 4.970 4.550 0.015 0.000 0.347 23 Y C 0.690 176.609 175.900 0.032 0.000 1.463 23 Y CA -0.683 57.471 58.100 0.089 0.000 1.106 23 Y CB -0.460 38.098 38.460 0.164 0.000 2.479 23 Y HN 0.466 nan 8.280 nan 0.000 0.389 24 A N -0.840 122.010 122.820 0.051 0.000 5.821 24 A HA 0.288 4.617 4.320 0.015 0.000 0.282 24 A C 2.066 179.649 177.584 -0.002 0.000 2.032 24 A CA 3.745 55.797 52.037 0.025 0.000 0.715 24 A CB -2.179 16.831 19.000 0.016 0.000 1.178 24 A HN 3.780 nan 8.150 nan 0.000 0.370 25 G N -3.661 105.128 108.800 -0.018 0.000 2.990 25 G HA2 0.231 4.200 3.960 0.015 0.000 0.225 25 G HA3 0.231 4.200 3.960 0.015 0.000 0.225 25 G C 1.087 175.969 174.900 -0.031 0.000 1.304 25 G CA 2.483 47.558 45.100 -0.041 0.000 0.816 25 G HN 2.851 nan 8.290 nan 0.000 0.528 26 V N -1.622 118.284 119.914 -0.014 0.000 4.500 26 V HA 0.738 4.867 4.120 0.015 0.000 0.499 26 V C -0.217 175.886 176.094 0.014 0.000 1.864 26 V CA 0.952 63.250 62.300 -0.003 0.000 2.141 26 V CB 0.597 nan 31.823 nan 0.000 1.043 26 V HN 2.205 nan 8.190 nan 0.000 0.481 27 L N 0.534 121.775 121.223 0.029 0.000 4.591 27 L HA 0.386 4.735 4.340 0.015 0.000 0.235 27 L C -0.543 176.378 176.870 0.085 0.000 1.046 27 L CA -0.222 54.654 54.840 0.060 0.000 0.972 27 L CB 0.909 42.984 42.059 0.026 0.000 1.594 27 L HN 0.606 nan 8.230 nan 0.000 0.384 28 E N 3.444 123.728 120.200 0.141 0.000 2.360 28 E HA 0.113 4.472 4.350 0.015 0.000 0.269 28 E C 0.087 176.797 176.600 0.185 0.000 1.022 28 E CA -0.197 56.301 56.400 0.163 0.000 0.887 28 E CB 0.729 30.521 29.700 0.154 0.000 0.990 28 E HN 0.623 nan 8.360 nan 0.000 0.426 29 Y N 3.492 123.816 120.300 0.040 0.000 2.097 29 Y HA -0.139 4.419 4.550 0.014 0.000 0.282 29 Y C 0.205 176.035 175.900 -0.117 0.000 1.152 29 Y CA 1.273 59.325 58.100 -0.081 0.000 1.136 29 Y CB 0.189 38.562 38.460 -0.144 0.000 0.975 29 Y HN 0.594 nan 8.280 nan 0.000 0.498 30 W N 0.709 122.145 121.300 0.226 0.000 2.085 30 W HA 0.168 4.836 4.660 0.014 0.000 0.392 30 W C -0.773 175.778 176.519 0.052 0.000 0.862 30 W CA -0.887 56.521 57.345 0.105 0.000 1.542 30 W CB -0.967 28.575 29.460 0.136 0.000 1.672 30 W HN -0.026 nan 8.180 nan 0.000 0.309 31 Y N 2.588 122.909 120.300 0.035 0.000 2.834 31 Y HA 0.152 4.711 4.550 0.014 0.000 0.355 31 Y C 1.544 177.461 175.900 0.028 0.000 1.287 31 Y CA 1.537 59.640 58.100 0.005 0.000 1.647 31 Y CB 0.087 38.502 38.460 -0.076 0.000 1.221 31 Y HN 0.726 nan 8.280 nan 0.000 0.519 32 G N 4.732 113.270 108.800 -0.438 0.000 2.196 32 G HA2 -0.379 3.590 3.960 0.015 0.000 0.268 32 G HA3 -0.379 3.590 3.960 0.015 0.000 0.268 32 G C 1.071 175.909 174.900 -0.104 0.000 0.975 32 G CA 0.763 45.666 45.100 -0.329 0.000 0.648 32 G HN 0.719 nan 8.290 nan 0.000 0.538 33 I N 0.064 120.636 120.570 0.005 0.000 2.353 33 I HA -0.107 4.072 4.170 0.015 0.000 0.248 33 I C 2.656 178.770 176.117 -0.004 0.000 1.119 33 I CA 1.863 63.191 61.300 0.047 0.000 1.417 33 I CB -0.242 37.858 38.000 0.166 0.000 1.078 33 I HN 0.416 nan 8.210 nan 0.000 0.421 34 Q N 1.200 120.991 119.800 -0.015 0.000 2.079 34 Q HA -0.220 4.129 4.340 0.015 0.000 0.200 34 Q C 1.998 177.965 176.000 -0.055 0.000 0.974 34 Q CA 1.555 57.326 55.803 -0.053 0.000 0.840 34 Q CB 0.091 28.802 28.738 -0.046 0.000 0.898 34 Q HN 0.522 nan 8.270 nan 0.000 0.430 35 E N 0.468 120.634 120.200 -0.057 0.000 2.051 35 E HA -0.219 4.139 4.350 0.015 0.000 0.192 35 E C 1.644 178.217 176.600 -0.045 0.000 0.991 35 E CA 1.368 57.733 56.400 -0.059 0.000 0.799 35 E CB -0.103 29.551 29.700 -0.076 0.000 0.748 35 E HN 0.443 nan 8.360 nan 0.000 0.449 36 D N 0.724 121.101 120.400 -0.038 0.000 2.097 36 D HA -0.141 4.507 4.640 0.015 0.000 0.195 36 D C 1.986 178.286 176.300 0.001 0.000 0.989 36 D CA 0.910 54.899 54.000 -0.018 0.000 0.827 36 D CB 0.016 40.812 40.800 -0.007 0.000 0.966 36 D HN 0.038 nan 8.370 nan 0.000 0.456 37 L N -0.019 121.202 121.223 -0.004 0.000 2.017 37 L HA -0.179 4.170 4.340 0.015 0.000 0.208 37 L C 2.675 179.539 176.870 -0.010 0.000 1.073 37 L CA 1.168 56.009 54.840 0.002 0.000 0.745 37 L CB -0.499 41.547 42.059 -0.022 0.000 0.894 37 L HN 0.194 nan 8.230 nan 0.000 0.432 38 Q N -0.554 119.226 119.800 -0.033 0.000 2.124 38 Q HA -0.288 4.060 4.340 0.015 0.000 0.202 38 Q C 2.187 178.173 176.000 -0.023 0.000 0.977 38 Q CA 1.469 57.247 55.803 -0.040 0.000 0.850 38 Q CB -0.167 28.535 28.738 -0.060 0.000 0.901 38 Q HN 0.510 nan 8.270 nan 0.000 0.429 39 Q N 0.386 120.175 119.800 -0.018 0.000 2.291 39 Q HA -0.126 4.222 4.340 0.015 0.000 0.206 39 Q C 0.958 176.961 176.000 0.005 0.000 0.976 39 Q CA 0.777 56.573 55.803 -0.012 0.000 0.875 39 Q CB 0.348 29.076 28.738 -0.017 0.000 0.927 39 Q HN 0.105 nan 8.270 nan 0.000 0.450 40 R N -0.972 119.543 120.500 0.025 0.000 2.515 40 R HA 0.152 4.501 4.340 0.015 0.000 0.294 40 R C 0.622 176.957 176.300 0.059 0.000 1.021 40 R CA 0.602 56.742 56.100 0.066 0.000 1.081 40 R CB 0.568 30.951 30.300 0.137 0.000 1.263 40 R HN 0.388 nan 8.270 nan 0.000 0.557 41 G N 0.311 109.123 108.800 0.021 0.000 2.132 41 G HA2 -0.277 3.692 3.960 0.015 0.000 0.234 41 G HA3 -0.277 3.692 3.960 0.015 0.000 0.234 41 G C 0.161 175.056 174.900 -0.009 0.000 0.989 41 G CA 0.174 45.278 45.100 0.006 0.000 0.676 41 G HN 0.541 nan 8.290 nan 0.000 0.522 42 A N -0.238 122.573 122.820 -0.014 0.000 2.303 42 A HA 0.825 5.154 4.320 0.015 0.000 0.317 42 A C 0.446 178.007 177.584 -0.038 0.000 1.149 42 A CA 0.424 52.447 52.037 -0.024 0.000 0.822 42 A CB 0.917 19.903 19.000 -0.024 0.000 1.131 42 A HN 0.694 nan 8.150 nan 0.000 0.493 43 T N 1.855 116.394 114.554 -0.024 0.000 2.733 43 T HA 0.509 4.868 4.350 0.015 0.000 0.294 43 T C -0.417 174.258 174.700 -0.041 0.000 0.956 43 T CA -0.122 61.956 62.100 -0.037 0.000 0.987 43 T CB 0.356 69.251 68.868 0.046 0.000 0.920 43 T HN 0.442 nan 8.240 nan 0.000 0.470 44 V N 4.287 124.095 119.914 -0.177 0.000 2.656 44 V HA 0.563 4.692 4.120 0.015 0.000 0.307 44 V C -1.250 174.649 176.094 -0.325 0.000 1.051 44 V CA -1.034 61.180 62.300 -0.143 0.000 0.893 44 V CB 1.625 33.370 31.823 -0.129 0.000 0.999 44 V HN 0.789 nan 8.190 nan 0.000 0.426 45 Y N 1.770 122.073 120.300 0.005 0.000 2.462 45 Y HA 0.682 5.240 4.550 0.014 0.000 0.346 45 Y C -0.205 175.743 175.900 0.080 0.000 0.976 45 Y CA -0.960 57.190 58.100 0.082 0.000 1.044 45 Y CB 2.420 40.956 38.460 0.126 0.000 1.230 45 Y HN 0.354 nan 8.280 nan 0.000 0.455 46 V N 3.221 123.278 119.914 0.237 0.000 2.357 46 V HA 0.618 4.746 4.120 0.015 0.000 0.284 46 V C 0.033 176.146 176.094 0.032 0.000 1.018 46 V CA -1.048 61.320 62.300 0.113 0.000 0.841 46 V CB 1.003 32.886 31.823 0.099 0.000 0.991 46 V HN 0.903 nan 8.190 nan 0.000 0.437 47 A N 4.099 126.879 122.820 -0.066 0.000 2.477 47 A HA 0.288 4.617 4.320 0.015 0.000 0.246 47 A C 0.432 177.884 177.584 -0.221 0.000 1.078 47 A CA -0.056 51.711 52.037 -0.450 0.000 0.770 47 A CB -0.068 18.755 19.000 -0.296 0.000 1.011 47 A HN 0.912 nan 8.150 nan 0.000 0.494 48 N N 3.082 121.579 118.700 -0.337 0.000 2.800 48 N HA 0.469 5.218 4.740 0.015 0.000 0.240 48 N C -0.847 174.632 175.510 -0.051 0.000 1.096 48 N CA -0.331 52.671 53.050 -0.079 0.000 0.877 48 N CB 0.151 38.571 38.487 -0.112 0.000 1.138 48 N HN 0.623 nan 8.380 nan 0.000 0.509 49 L N 0.340 121.625 121.223 0.102 0.000 2.347 49 L HA 0.492 4.841 4.340 0.015 0.000 0.268 49 L C 0.799 177.703 176.870 0.057 0.000 1.019 49 L CA -1.061 53.757 54.840 -0.037 0.000 0.806 49 L CB 1.112 43.020 42.059 -0.250 0.000 1.339 49 L HN 0.214 nan 8.230 nan 0.000 0.463 50 S N 0.171 115.861 115.700 -0.015 0.000 2.549 50 S HA 0.090 4.569 4.470 0.015 0.000 0.286 50 S C 0.995 175.577 174.600 -0.029 0.000 1.314 50 S CA 0.069 58.263 58.200 -0.011 0.000 1.062 50 S CB 1.217 64.409 63.200 -0.014 0.000 0.865 50 S HN 0.839 nan 8.310 nan 0.000 0.498 51 G N 1.734 110.455 108.800 -0.133 0.000 2.494 51 G HA2 0.099 4.068 3.960 0.015 0.000 0.216 51 G HA3 0.099 4.068 3.960 0.015 0.000 0.216 51 G C -0.076 174.391 174.900 -0.723 0.000 1.140 51 G CA 0.269 45.110 45.100 -0.431 0.000 0.801 51 G HN 0.565 nan 8.290 nan 0.000 0.536 52 F N 0.363 120.336 119.950 0.037 0.000 2.500 52 F HA 0.674 5.210 4.527 0.015 0.000 0.349 52 F C -0.000 175.797 175.800 -0.004 0.000 1.127 52 F CA -0.822 57.192 58.000 0.024 0.000 0.998 52 F CB 1.863 40.888 39.000 0.041 0.000 1.237 52 F HN -0.161 nan 8.300 nan 0.000 0.439 53 Q N 0.680 120.534 119.800 0.089 0.000 2.900 53 Q HA 0.275 4.624 4.340 0.015 0.000 0.297 53 Q C -0.924 175.056 176.000 -0.032 0.000 0.889 53 Q CA -0.610 55.208 55.803 0.026 0.000 0.777 53 Q CB 2.348 31.079 28.738 -0.011 0.000 1.518 53 Q HN 0.635 nan 8.270 nan 0.000 0.430 54 S N -0.580 115.089 115.700 -0.052 0.000 2.669 54 S HA 0.411 4.890 4.470 0.015 0.000 0.270 54 S C 0.297 174.798 174.600 -0.165 0.000 1.225 54 S CA -0.335 57.809 58.200 -0.094 0.000 0.991 54 S CB 0.851 64.019 63.200 -0.053 0.000 0.987 54 S HN 0.508 nan 8.310 nan 0.000 0.552 55 D N 0.980 121.239 120.400 -0.235 0.000 2.197 55 D HA 0.019 4.668 4.640 0.015 0.000 0.212 55 D C 0.415 176.421 176.300 -0.489 0.000 0.963 55 D CA 1.021 54.814 54.000 -0.345 0.000 0.864 55 D CB -0.347 40.221 40.800 -0.388 0.000 1.009 55 D HN 0.801 nan 8.370 nan 0.000 0.479 56 D N -0.126 120.109 120.400 -0.275 0.000 2.433 56 D HA 0.408 5.057 4.640 0.015 0.000 0.255 56 D C 0.861 177.106 176.300 -0.091 0.000 1.226 56 D CA -0.324 53.545 54.000 -0.219 0.000 1.015 56 D CB 0.829 41.788 40.800 0.265 0.000 1.091 56 D HN 0.216 nan 8.370 nan 0.000 0.527 57 G N -1.072 107.746 108.800 0.030 0.000 2.629 57 G HA2 -0.061 3.907 3.960 0.015 0.000 0.686 57 G HA3 -0.061 3.907 3.960 0.015 0.000 0.686 57 G C -2.296 172.618 174.900 0.023 0.000 1.232 57 G CA -0.427 44.697 45.100 0.039 0.000 0.803 57 G HN 0.402 nan 8.290 nan 0.000 0.638 58 P HA -0.038 nan 4.420 nan 0.000 0.215 58 P C 1.179 178.487 177.300 0.013 0.000 1.153 58 P CA 1.718 64.841 63.100 0.037 0.000 0.853 58 P CB -0.028 31.694 31.700 0.037 0.000 0.788 59 N N -1.391 117.309 118.700 -0.000 0.000 2.238 59 N HA 0.194 4.943 4.740 0.015 0.000 0.222 59 N C 0.764 176.251 175.510 -0.037 0.000 1.133 59 N CA -0.245 52.799 53.050 -0.011 0.000 0.854 59 N CB 0.296 38.783 38.487 -0.000 0.000 1.041 59 N HN 0.067 nan 8.380 nan 0.000 0.510 60 G N -0.054 108.704 108.800 -0.071 0.000 2.580 60 G HA2 0.110 4.078 3.960 0.015 0.000 0.278 60 G HA3 0.110 4.078 3.960 0.015 0.000 0.278 60 G C 0.701 175.507 174.900 -0.158 0.000 1.212 60 G CA -0.477 44.548 45.100 -0.125 0.000 0.939 60 G HN 0.171 nan 8.290 nan 0.000 0.513 61 R N -0.178 120.209 120.500 -0.189 0.000 2.120 61 R HA -0.047 4.302 4.340 0.015 0.000 0.234 61 R C 2.729 178.895 176.300 -0.224 0.000 1.123 61 R CA 1.225 57.210 56.100 -0.191 0.000 0.975 61 R CB -0.307 29.868 30.300 -0.208 0.000 0.866 61 R HN 0.585 nan 8.270 nan 0.000 0.446 62 G N 1.251 109.813 108.800 -0.395 0.000 2.459 62 G HA2 -0.266 3.703 3.960 0.015 0.000 0.217 62 G HA3 -0.266 3.703 3.960 0.015 0.000 0.217 62 G C 1.212 176.042 174.900 -0.115 0.000 1.183 62 G CA 0.572 45.375 45.100 -0.496 0.000 0.776 62 G HN 0.197 nan 8.290 nan 0.000 0.552 63 E N 0.503 120.634 120.200 -0.115 0.000 2.150 63 E HA -0.091 4.268 4.350 0.015 0.000 0.193 63 E C 2.669 179.290 176.600 0.034 0.000 0.985 63 E CA 0.725 57.160 56.400 0.059 0.000 0.814 63 E CB -0.227 29.501 29.700 0.047 0.000 0.752 63 E HN 0.616 nan 8.360 nan 0.000 0.466 64 Q N 0.072 119.861 119.800 -0.018 0.000 2.079 64 Q HA -0.110 4.239 4.340 0.015 0.000 0.200 64 Q C 2.233 178.250 176.000 0.029 0.000 0.974 64 Q CA 0.775 56.575 55.803 -0.006 0.000 0.840 64 Q CB -0.099 28.610 28.738 -0.048 0.000 0.898 64 Q HN 0.117 nan 8.270 nan 0.000 0.430 65 L N 0.549 121.781 121.223 0.015 0.000 2.109 65 L HA -0.104 4.245 4.340 0.015 0.000 0.207 65 L C 1.950 178.888 176.870 0.113 0.000 1.086 65 L CA 1.281 56.160 54.840 0.065 0.000 0.760 65 L CB -0.401 41.671 42.059 0.022 0.000 0.910 65 L HN 0.238 nan 8.230 nan 0.000 0.437 66 L N -0.838 120.446 121.223 0.102 0.000 2.012 66 L HA -0.242 4.107 4.340 0.015 0.000 0.210 66 L C 2.529 179.437 176.870 0.063 0.000 1.073 66 L CA 1.615 56.508 54.840 0.088 0.000 0.748 66 L CB -0.515 41.612 42.059 0.113 0.000 0.891 66 L HN 0.417 nan 8.230 nan 0.000 0.431 67 A N -1.012 121.853 122.820 0.074 0.000 1.883 67 A HA -0.323 4.005 4.320 0.015 0.000 0.217 67 A C 2.104 179.731 177.584 0.072 0.000 1.186 67 A CA 1.847 53.920 52.037 0.061 0.000 0.624 67 A CB -1.058 17.981 19.000 0.065 0.000 0.822 67 A HN 0.573 nan 8.150 nan 0.000 0.444 68 Y N 0.645 120.928 120.300 -0.028 0.000 2.145 68 Y HA -0.185 4.374 4.550 0.014 0.000 0.286 68 Y C 2.450 178.305 175.900 -0.075 0.000 1.145 68 Y CA 1.684 59.756 58.100 -0.046 0.000 1.148 68 Y CB -0.538 37.900 38.460 -0.038 0.000 0.981 68 Y HN 0.065 nan 8.280 nan 0.000 0.507 69 V N 0.743 120.607 119.914 -0.084 0.000 2.282 69 V HA -0.383 3.746 4.120 0.015 0.000 0.249 69 V C 2.309 178.272 176.094 -0.217 0.000 1.057 69 V CA 2.488 64.680 62.300 -0.180 0.000 1.032 69 V CB -0.624 31.163 31.823 -0.061 0.000 0.645 69 V HN 0.363 nan 8.190 nan 0.000 0.447 70 K N -0.612 119.711 120.400 -0.129 0.000 2.103 70 K HA -0.179 4.149 4.320 0.015 0.000 0.207 70 K C 2.228 178.734 176.600 -0.156 0.000 1.048 70 K CA 1.886 58.106 56.287 -0.113 0.000 0.930 70 K CB -0.457 32.009 32.500 -0.057 0.000 0.716 70 K HN 0.450 nan 8.250 nan 0.000 0.444 71 T N 0.912 115.347 114.554 -0.198 0.000 2.777 71 T HA -0.094 4.265 4.350 0.015 0.000 0.266 71 T C 1.975 176.479 174.700 -0.327 0.000 1.040 71 T CA 1.059 63.030 62.100 -0.216 0.000 1.141 71 T CB -0.073 68.685 68.868 -0.184 0.000 0.868 71 T HN -0.047 nan 8.240 nan 0.000 0.444 72 V N 1.566 121.160 119.914 -0.535 0.000 2.307 72 V HA -0.104 4.025 4.120 0.015 0.000 0.245 72 V C 2.492 178.354 176.094 -0.388 0.000 1.045 72 V CA 1.413 63.316 62.300 -0.662 0.000 1.024 72 V CB -0.636 30.627 31.823 -0.934 0.000 0.651 72 V HN 0.448 nan 8.190 nan 0.000 0.449 73 L N 0.103 121.165 121.223 -0.269 0.000 2.042 73 L HA -0.204 4.145 4.340 0.015 0.000 0.210 73 L C 2.740 179.543 176.870 -0.113 0.000 1.076 73 L CA 1.754 56.502 54.840 -0.153 0.000 0.749 73 L CB -0.862 41.129 42.059 -0.114 0.000 0.893 73 L HN 0.387 nan 8.230 nan 0.000 0.432 74 A N -0.163 122.587 122.820 -0.118 0.000 1.933 74 A HA -0.130 4.198 4.320 0.015 0.000 0.218 74 A C 2.491 180.034 177.584 -0.069 0.000 1.175 74 A CA 1.733 53.723 52.037 -0.078 0.000 0.628 74 A CB -0.549 18.408 19.000 -0.072 0.000 0.814 74 A HN 0.425 nan 8.150 nan 0.000 0.444 75 A N -0.425 122.334 122.820 -0.102 0.000 1.874 75 A HA -0.022 4.306 4.320 0.015 0.000 0.214 75 A C 2.412 179.982 177.584 -0.024 0.000 1.189 75 A CA 2.257 54.258 52.037 -0.061 0.000 0.615 75 A CB -1.193 17.761 19.000 -0.078 0.000 0.830 75 A HN 0.700 nan 8.150 nan 0.000 0.443 76 T N -4.150 110.377 114.554 -0.045 0.000 2.985 76 T HA 0.339 4.698 4.350 0.015 0.000 0.266 76 T C 1.573 176.279 174.700 0.010 0.000 1.076 76 T CA 1.295 63.404 62.100 0.014 0.000 1.135 76 T CB -0.201 68.683 68.868 0.028 0.000 0.890 76 T HN 1.715 nan 8.240 nan 0.000 0.480 77 G N 1.377 110.171 108.800 -0.011 0.000 2.157 77 G HA2 -0.034 3.934 3.960 0.015 0.000 0.248 77 G HA3 -0.034 3.934 3.960 0.015 0.000 0.248 77 G C 0.307 175.217 174.900 0.016 0.000 0.979 77 G CA 0.039 45.139 45.100 0.000 0.000 0.650 77 G HN 1.140 nan 8.290 nan 0.000 0.529 78 A N -0.322 122.512 122.820 0.023 0.000 2.313 78 A HA 0.759 5.088 4.320 0.015 0.000 0.261 78 A C 1.590 179.207 177.584 0.054 0.000 1.090 78 A CA 1.337 53.417 52.037 0.072 0.000 0.807 78 A CB 0.428 19.489 19.000 0.103 0.000 1.055 78 A HN 1.401 nan 8.150 nan 0.000 0.492 79 T N -2.345 112.271 114.554 0.103 0.000 2.990 79 T HA 0.331 4.689 4.350 0.015 0.000 0.250 79 T C 0.469 175.118 174.700 -0.085 0.000 1.041 79 T CA 0.369 62.483 62.100 0.024 0.000 1.010 79 T CB -0.106 68.797 68.868 0.057 0.000 1.003 79 T HN 0.631 nan 8.240 nan 0.000 0.499 80 K N 0.678 120.977 120.400 -0.168 0.000 2.533 80 K HA 0.693 5.021 4.320 0.015 0.000 0.272 80 K C -1.518 174.945 176.600 -0.227 0.000 0.985 80 K CA -1.075 54.993 56.287 -0.366 0.000 0.876 80 K CB 3.057 35.061 32.500 -0.828 0.000 1.452 80 K HN 0.096 nan 8.250 nan 0.000 0.439 81 V N -1.758 118.048 119.914 -0.180 0.000 3.040 81 V HA 0.587 4.716 4.120 0.015 0.000 0.312 81 V C -1.130 174.946 176.094 -0.030 0.000 1.115 81 V CA -0.977 61.297 62.300 -0.045 0.000 0.998 81 V CB 2.039 33.835 31.823 -0.046 0.000 1.042 81 V HN 0.653 nan 8.190 nan 0.000 0.433 82 N N 2.477 121.207 118.700 0.049 0.000 2.425 82 N HA 0.571 5.320 4.740 0.015 0.000 0.268 82 N C -1.067 174.473 175.510 0.049 0.000 0.991 82 N CA -0.192 52.896 53.050 0.063 0.000 0.931 82 N CB 1.894 40.441 38.487 0.099 0.000 1.130 82 N HN 0.681 nan 8.380 nan 0.000 0.493 83 L N 1.867 123.117 121.223 0.045 0.000 2.282 83 L HA 0.496 4.845 4.340 0.015 0.000 0.288 83 L C 0.109 177.022 176.870 0.072 0.000 1.033 83 L CA -0.936 53.931 54.840 0.044 0.000 0.807 83 L CB 1.663 43.740 42.059 0.029 0.000 1.209 83 L HN 0.154 nan 8.230 nan 0.000 0.423 84 V N 2.345 122.284 119.914 0.042 0.000 2.482 84 V HA 0.906 5.035 4.120 0.015 0.000 0.295 84 V C -0.273 175.874 176.094 0.088 0.000 1.026 84 V CA 0.015 62.346 62.300 0.050 0.000 0.856 84 V CB 1.487 33.331 31.823 0.033 0.000 1.001 84 V HN 0.737 nan 8.190 nan 0.000 0.424 85 G N 4.446 113.327 108.800 0.136 0.000 2.481 85 G HA2 0.546 4.515 3.960 0.015 0.000 0.315 85 G HA3 0.546 4.515 3.960 0.015 0.000 0.315 85 G C -1.486 173.574 174.900 0.267 0.000 1.231 85 G CA -0.679 44.561 45.100 0.234 0.000 0.968 85 G HN 1.101 nan 8.290 nan 0.000 0.482 86 H N 1.148 120.349 119.070 0.219 0.000 2.492 86 H HA 0.550 5.115 4.556 0.014 0.000 0.345 86 H C 0.727 176.049 175.328 -0.010 0.000 1.136 86 H CA 0.352 56.412 56.048 0.020 0.000 1.202 86 H CB 1.836 31.483 29.762 -0.192 0.000 1.524 86 H HN 0.827 nan 8.280 nan 0.000 0.506 87 S N 2.188 117.541 115.700 -0.579 0.000 3.949 87 S HA -0.362 4.116 4.470 0.015 0.000 0.626 87 S C 1.631 176.097 174.600 -0.223 0.000 2.168 87 S CA 1.675 59.651 58.200 -0.373 0.000 4.124 87 S CB -1.315 61.647 63.200 -0.397 0.000 0.220 87 S HN 0.933 nan 8.310 nan 0.000 0.750 88 Q N 0.888 120.580 119.800 -0.179 0.000 2.297 88 Q HA -0.062 4.287 4.340 0.015 0.000 0.208 88 Q C 2.099 177.985 176.000 -0.191 0.000 0.981 88 Q CA 1.597 57.286 55.803 -0.189 0.000 0.876 88 Q CB -1.041 27.598 28.738 -0.164 0.000 0.921 88 Q HN 0.786 nan 8.270 nan 0.000 0.446 89 G N -0.350 108.356 108.800 -0.157 0.000 2.470 89 G HA2 -0.218 3.751 3.960 0.015 0.000 0.220 89 G HA3 -0.218 3.751 3.960 0.015 0.000 0.220 89 G C 1.181 176.029 174.900 -0.086 0.000 1.121 89 G CA 0.684 45.709 45.100 -0.125 0.000 0.766 89 G HN 0.506 nan 8.290 nan 0.000 0.553 90 G N 0.602 109.335 108.800 -0.112 0.000 2.448 90 G HA2 -0.035 3.934 3.960 0.015 0.000 0.218 90 G HA3 -0.035 3.934 3.960 0.015 0.000 0.218 90 G C 1.708 176.535 174.900 -0.121 0.000 1.135 90 G CA 0.426 45.455 45.100 -0.117 0.000 0.784 90 G HN 0.437 nan 8.290 nan 0.000 0.543 91 L N 0.482 121.605 121.223 -0.168 0.000 2.179 91 L HA -0.002 4.346 4.340 0.015 0.000 0.208 91 L C 3.054 179.893 176.870 -0.050 0.000 1.096 91 L CA 1.238 56.001 54.840 -0.127 0.000 0.779 91 L CB -0.601 41.263 42.059 -0.326 0.000 0.922 91 L HN 0.121 nan 8.230 nan 0.000 0.443 92 T N -1.069 113.422 114.554 -0.105 0.000 2.777 92 T HA -0.129 4.230 4.350 0.015 0.000 0.266 92 T C 2.166 176.884 174.700 0.030 0.000 1.040 92 T CA 1.508 63.561 62.100 -0.079 0.000 1.141 92 T CB -0.088 68.690 68.868 -0.150 0.000 0.868 92 T HN 0.213 nan 8.240 nan 0.000 0.444 93 S N 1.131 116.839 115.700 0.014 0.000 2.368 93 S HA -0.050 4.429 4.470 0.015 0.000 0.225 93 S C 2.155 176.800 174.600 0.075 0.000 1.030 93 S CA 0.878 59.103 58.200 0.041 0.000 0.999 93 S CB -0.206 63.012 63.200 0.029 0.000 0.844 93 S HN 0.413 nan 8.310 nan 0.000 0.459 94 R N -0.552 120.005 120.500 0.096 0.000 2.120 94 R HA -0.095 4.253 4.340 0.015 0.000 0.234 94 R C 2.148 178.523 176.300 0.125 0.000 1.123 94 R CA 1.304 57.483 56.100 0.132 0.000 0.975 94 R CB -0.348 30.056 30.300 0.172 0.000 0.866 94 R HN 0.500 nan 8.270 nan 0.000 0.446 95 Y N 0.698 120.993 120.300 -0.008 0.000 2.114 95 Y HA -0.231 4.328 4.550 0.014 0.000 0.284 95 Y C 2.086 177.961 175.900 -0.041 0.000 1.143 95 Y CA 1.462 59.489 58.100 -0.121 0.000 1.135 95 Y CB -0.226 38.148 38.460 -0.144 0.000 0.980 95 Y HN -0.240 nan 8.280 nan 0.000 0.499 96 V N 0.360 120.345 119.914 0.119 0.000 2.407 96 V HA -0.311 3.818 4.120 0.015 0.000 0.248 96 V C 2.590 178.675 176.094 -0.016 0.000 1.055 96 V CA 1.724 64.049 62.300 0.041 0.000 1.049 96 V CB -1.460 30.406 31.823 0.072 0.000 0.662 96 V HN 0.573 nan 8.190 nan 0.000 0.455 97 A N -0.338 122.483 122.820 0.002 0.000 2.015 97 A HA -0.001 4.328 4.320 0.015 0.000 0.219 97 A C 2.332 179.979 177.584 0.105 0.000 1.163 97 A CA 1.871 53.914 52.037 0.011 0.000 0.646 97 A CB -0.452 18.548 19.000 0.000 0.000 0.806 97 A HN 0.552 nan 8.150 nan 0.000 0.448 98 A N -1.069 121.771 122.820 0.034 0.000 1.903 98 A HA 0.184 4.512 4.320 0.015 0.000 0.213 98 A C 2.069 179.630 177.584 -0.037 0.000 1.185 98 A CA 1.374 53.428 52.037 0.028 0.000 0.628 98 A CB -0.541 18.494 19.000 0.058 0.000 0.830 98 A HN 0.316 nan 8.150 nan 0.000 0.446 99 V N -1.075 118.748 119.914 -0.151 0.000 2.951 99 V HA 0.215 4.344 4.120 0.015 0.000 0.255 99 V C 1.296 177.348 176.094 -0.070 0.000 1.088 99 V CA 1.455 63.656 62.300 -0.165 0.000 1.109 99 V CB 0.117 31.712 31.823 -0.379 0.000 0.724 99 V HN 0.594 nan 8.190 nan 0.000 0.471 100 A N -0.015 122.784 122.820 -0.036 0.000 3.410 100 A HA 0.477 4.806 4.320 0.015 0.000 0.276 100 A C -1.383 176.220 177.584 0.033 0.000 0.995 100 A CA -0.562 51.471 52.037 -0.006 0.000 0.934 100 A CB 0.298 19.290 19.000 -0.012 0.000 1.191 100 A HN 0.246 nan 8.150 nan 0.000 0.511 101 P HA -0.199 nan 4.420 nan 0.000 0.219 101 P C 0.612 178.028 177.300 0.194 0.000 1.146 101 P CA 1.559 64.785 63.100 0.210 0.000 0.808 101 P CB 0.093 31.851 31.700 0.097 0.000 0.779 102 D N -0.217 120.220 120.400 0.063 0.000 2.363 102 D HA -0.061 4.588 4.640 0.015 0.000 0.220 102 D C 1.559 177.848 176.300 -0.018 0.000 0.994 102 D CA 0.472 54.485 54.000 0.022 0.000 0.890 102 D CB -0.563 40.235 40.800 -0.003 0.000 0.906 102 D HN 0.287 nan 8.370 nan 0.000 0.530 103 L N 0.421 121.628 121.223 -0.026 0.000 2.728 103 L HA 0.264 4.613 4.340 0.015 0.000 0.238 103 L C -0.002 176.793 176.870 -0.125 0.000 1.143 103 L CA -0.213 54.580 54.840 -0.078 0.000 0.937 103 L CB 0.989 43.012 42.059 -0.061 0.000 1.225 103 L HN -0.186 nan 8.230 nan 0.000 0.507 104 V N -0.316 119.523 119.914 -0.124 0.000 2.604 104 V HA 0.536 4.665 4.120 0.015 0.000 0.305 104 V C 0.634 176.588 176.094 -0.234 0.000 1.043 104 V CA -0.114 62.049 62.300 -0.230 0.000 0.888 104 V CB 1.813 33.403 31.823 -0.389 0.000 0.995 104 V HN 0.109 nan 8.190 nan 0.000 0.429 105 A N 3.104 125.792 122.820 -0.220 0.000 2.127 105 A HA 0.602 4.931 4.320 0.015 0.000 0.204 105 A C 0.722 178.312 177.584 0.011 0.000 1.243 105 A CA 0.762 52.739 52.037 -0.100 0.000 0.887 105 A CB 0.316 19.212 19.000 -0.175 0.000 0.933 105 A HN 1.143 nan 8.150 nan 0.000 0.479 106 S N -1.631 114.057 115.700 -0.019 0.000 2.565 106 S HA 0.626 5.104 4.470 0.015 0.000 0.269 106 S C -1.436 173.214 174.600 0.083 0.000 1.153 106 S CA -0.535 57.717 58.200 0.086 0.000 0.835 106 S CB 1.548 64.886 63.200 0.230 0.000 1.122 106 S HN 0.525 nan 8.310 nan 0.000 0.462 107 V N 1.660 121.678 119.914 0.173 0.000 2.525 107 V HA 0.677 4.805 4.120 0.015 0.000 0.299 107 V C -0.643 175.664 176.094 0.354 0.000 1.034 107 V CA -0.379 62.050 62.300 0.215 0.000 0.863 107 V CB 1.833 33.789 31.823 0.222 0.000 0.999 107 V HN 1.046 nan 8.190 nan 0.000 0.423 108 T N 2.904 117.633 114.554 0.292 0.000 2.809 108 T HA 0.555 4.914 4.350 0.015 0.000 0.284 108 T C -0.017 174.730 174.700 0.079 0.000 0.992 108 T CA -0.489 61.770 62.100 0.266 0.000 0.957 108 T CB 1.429 70.447 68.868 0.250 0.000 0.942 108 T HN 0.871 nan 8.240 nan 0.000 0.439 109 T N 1.333 115.928 114.554 0.068 0.000 2.779 109 T HA 0.729 5.087 4.350 0.015 0.000 0.280 109 T C -0.282 174.306 174.700 -0.188 0.000 0.987 109 T CA -0.795 61.292 62.100 -0.022 0.000 0.966 109 T CB 0.267 69.166 68.868 0.052 0.000 0.933 109 T HN 0.462 nan 8.240 nan 0.000 0.442 110 I N 2.901 123.334 120.570 -0.229 0.000 2.354 110 I HA 0.517 4.696 4.170 0.015 0.000 0.286 110 I C 1.142 177.268 176.117 0.015 0.000 1.007 110 I CA -0.659 60.461 61.300 -0.300 0.000 1.167 110 I CB 1.099 38.919 38.000 -0.299 0.000 1.320 110 I HN 1.099 nan 8.210 nan 0.000 0.458 111 G N 3.804 112.661 108.800 0.094 0.000 2.350 111 G HA2 -0.220 3.749 3.960 0.015 0.000 0.298 111 G HA3 -0.220 3.749 3.960 0.015 0.000 0.298 111 G C 0.058 174.997 174.900 0.065 0.000 1.037 111 G CA -0.004 45.194 45.100 0.163 0.000 1.074 111 G HN 0.559 nan 8.290 nan 0.000 0.511 112 T N 2.146 116.674 114.554 -0.045 0.000 2.767 112 T HA 0.541 4.900 4.350 0.015 0.000 0.284 112 T C -1.788 172.749 174.700 -0.271 0.000 0.973 112 T CA -1.030 60.920 62.100 -0.251 0.000 0.996 112 T CB 2.335 70.898 68.868 -0.508 0.000 0.927 112 T HN 0.171 nan 8.240 nan 0.000 0.456 113 P HA 0.201 nan 4.420 nan 0.000 0.231 113 P C 0.139 177.372 177.300 -0.112 0.000 1.811 113 P CA -0.203 62.830 63.100 -0.111 0.000 1.051 113 P CB -0.234 31.416 31.700 -0.083 0.000 1.951 114 H N 1.321 120.405 119.070 0.023 0.000 2.422 114 H HA -0.024 4.541 4.556 0.014 0.000 0.298 114 H C 1.312 176.688 175.328 0.080 0.000 1.098 114 H CA 1.213 57.290 56.048 0.048 0.000 1.315 114 H CB 0.242 30.043 29.762 0.065 0.000 1.382 114 H HN 0.131 nan 8.280 nan 0.000 0.523 115 R N 0.627 121.230 120.500 0.172 0.000 2.586 115 R HA 0.287 4.635 4.340 0.015 0.000 0.336 115 R C 0.468 176.819 176.300 0.084 0.000 1.060 115 R CA 0.454 56.632 56.100 0.130 0.000 1.079 115 R CB 0.052 30.425 30.300 0.123 0.000 1.317 115 R HN 0.412 nan 8.270 nan 0.000 0.568 116 G N 0.707 109.539 108.800 0.053 0.000 2.828 116 G HA2 -0.253 3.716 3.960 0.015 0.000 0.463 116 G HA3 -0.253 3.716 3.960 0.015 0.000 0.463 116 G C -0.810 174.108 174.900 0.031 0.000 1.394 116 G CA -0.174 44.942 45.100 0.027 0.000 0.862 116 G HN 0.239 nan 8.290 nan 0.000 0.540 117 S N -0.905 114.813 115.700 0.031 0.000 2.478 117 S HA 0.597 5.076 4.470 0.015 0.000 0.312 117 S C 0.986 175.634 174.600 0.081 0.000 1.094 117 S CA 0.323 58.556 58.200 0.055 0.000 1.081 117 S CB 1.721 64.954 63.200 0.055 0.000 1.007 117 S HN 0.646 nan 8.310 nan 0.000 0.475 118 E N 2.700 122.956 120.200 0.093 0.000 2.204 118 E HA -0.039 4.319 4.350 0.015 0.000 0.195 118 E C 0.970 177.657 176.600 0.144 0.000 0.990 118 E CA 1.085 57.544 56.400 0.097 0.000 0.821 118 E CB -0.117 29.631 29.700 0.081 0.000 0.750 118 E HN 0.781 nan 8.360 nan 0.000 0.477 119 F N 0.444 120.417 119.950 0.039 0.000 2.259 119 F HA 0.008 4.544 4.527 0.015 0.000 0.298 119 F C 1.989 177.873 175.800 0.141 0.000 1.088 119 F CA 1.003 59.057 58.000 0.091 0.000 1.358 119 F CB -0.240 38.776 39.000 0.026 0.000 1.040 119 F HN 0.011 nan 8.300 nan 0.000 0.505 120 A N 0.000 122.851 122.820 0.052 0.000 1.898 120 A HA -0.158 4.171 4.320 0.015 0.000 0.216 120 A C 2.010 179.551 177.584 -0.071 0.000 1.181 120 A CA 1.844 53.863 52.037 -0.030 0.000 0.620 120 A CB -0.927 18.084 19.000 0.018 0.000 0.819 120 A HN 0.362 nan 8.150 nan 0.000 0.442 121 D N -0.814 119.579 120.400 -0.011 0.000 2.123 121 D HA -0.166 4.483 4.640 0.015 0.000 0.196 121 D C 1.601 177.885 176.300 -0.027 0.000 0.992 121 D CA 1.449 55.446 54.000 -0.005 0.000 0.833 121 D CB -0.516 40.305 40.800 0.035 0.000 0.954 121 D HN 0.469 nan 8.370 nan 0.000 0.455 122 F N 1.829 121.666 119.950 -0.188 0.000 2.046 122 F HA -0.242 4.294 4.527 0.015 0.000 0.297 122 F C 2.223 177.856 175.800 -0.278 0.000 1.123 122 F CA 1.185 59.043 58.000 -0.236 0.000 1.199 122 F CB -0.603 38.207 39.000 -0.317 0.000 0.972 122 F HN -0.198 nan 8.300 nan 0.000 0.474 123 V N 0.628 120.155 119.914 -0.645 0.000 2.332 123 V HA -0.357 3.771 4.120 0.015 0.000 0.248 123 V C 2.487 178.342 176.094 -0.398 0.000 1.055 123 V CA 2.377 64.294 62.300 -0.637 0.000 1.038 123 V CB -1.002 30.558 31.823 -0.439 0.000 0.651 123 V HN 0.514 nan 8.190 nan 0.000 0.450 124 Q N -0.056 119.592 119.800 -0.254 0.000 2.119 124 Q HA -0.126 4.223 4.340 0.015 0.000 0.201 124 Q C 2.269 178.180 176.000 -0.148 0.000 0.972 124 Q CA 1.670 57.378 55.803 -0.159 0.000 0.847 124 Q CB -0.418 28.263 28.738 -0.094 0.000 0.903 124 Q HN 0.675 nan 8.270 nan 0.000 0.433 125 G N -0.242 108.460 108.800 -0.164 0.000 2.422 125 G HA2 -0.207 3.762 3.960 0.015 0.000 0.218 125 G HA3 -0.207 3.762 3.960 0.015 0.000 0.218 125 G C 1.375 176.213 174.900 -0.104 0.000 1.146 125 G CA 0.935 45.975 45.100 -0.099 0.000 0.769 125 G HN 0.277 nan 8.290 nan 0.000 0.547 126 V N 0.745 120.495 119.914 -0.274 0.000 2.270 126 V HA -0.104 4.024 4.120 0.015 0.000 0.245 126 V C 2.845 178.865 176.094 -0.123 0.000 1.043 126 V CA 1.396 63.537 62.300 -0.266 0.000 1.014 126 V CB -0.521 31.001 31.823 -0.502 0.000 0.645 126 V HN 0.331 nan 8.190 nan 0.000 0.447 127 L N 0.086 121.218 121.223 -0.151 0.000 2.043 127 L HA -0.224 4.125 4.340 0.015 0.000 0.212 127 L C 2.541 179.386 176.870 -0.042 0.000 1.075 127 L CA 1.809 56.594 54.840 -0.093 0.000 0.752 127 L CB -0.576 41.421 42.059 -0.103 0.000 0.891 127 L HN 0.407 nan 8.230 nan 0.000 0.432 128 A N -1.857 120.941 122.820 -0.038 0.000 2.168 128 A HA -0.236 4.093 4.320 0.015 0.000 0.215 128 A C 1.963 179.534 177.584 -0.021 0.000 1.152 128 A CA 0.711 52.729 52.037 -0.031 0.000 0.716 128 A CB -0.666 18.311 19.000 -0.039 0.000 0.794 128 A HN 0.490 nan 8.150 nan 0.000 0.465 129 Y N 0.727 120.977 120.300 -0.084 0.000 2.352 129 Y HA -0.066 4.493 4.550 0.014 0.000 0.292 129 Y C 0.634 176.500 175.900 -0.057 0.000 1.136 129 Y CA 0.851 58.910 58.100 -0.068 0.000 1.227 129 Y CB 0.044 38.457 38.460 -0.077 0.000 0.991 129 Y HN 0.325 nan 8.280 nan 0.000 0.545 130 D N 1.587 122.029 120.400 0.070 0.000 2.349 130 D HA -0.020 4.629 4.640 0.015 0.000 0.266 130 D C -1.480 174.797 176.300 -0.038 0.000 1.293 130 D CA -1.758 52.259 54.000 0.028 0.000 0.926 130 D CB 0.911 41.716 40.800 0.009 0.000 1.090 130 D HN 0.185 nan 8.370 nan 0.000 0.502 131 P HA -0.160 nan 4.420 nan 0.000 0.219 131 P C 1.045 178.317 177.300 -0.047 0.000 1.146 131 P CA 1.170 64.225 63.100 -0.074 0.000 0.808 131 P CB -0.010 31.647 31.700 -0.071 0.000 0.779 132 T N -5.137 109.399 114.554 -0.031 0.000 3.067 132 T HA 0.245 4.604 4.350 0.015 0.000 0.257 132 T C 1.724 176.408 174.700 -0.026 0.000 1.105 132 T CA 0.840 62.925 62.100 -0.025 0.000 1.104 132 T CB -1.101 67.756 68.868 -0.018 0.000 0.925 132 T HN 0.228 nan 8.240 nan 0.000 0.498 133 G N 1.352 110.135 108.800 -0.028 0.000 2.175 133 G HA2 -0.292 3.677 3.960 0.015 0.000 0.265 133 G HA3 -0.292 3.677 3.960 0.015 0.000 0.265 133 G C 0.780 175.666 174.900 -0.024 0.000 0.979 133 G CA 0.654 45.737 45.100 -0.028 0.000 0.663 133 G HN 0.566 nan 8.290 nan 0.000 0.533 134 L N 1.106 122.316 121.223 -0.022 0.000 2.093 134 L HA -0.074 4.275 4.340 0.015 0.000 0.208 134 L C 3.162 180.017 176.870 -0.024 0.000 1.085 134 L CA 1.931 56.759 54.840 -0.020 0.000 0.755 134 L CB -0.665 41.383 42.059 -0.018 0.000 0.904 134 L HN 0.518 nan 8.230 nan 0.000 0.435 135 S N -0.159 115.524 115.700 -0.029 0.000 2.374 135 S HA -0.239 4.240 4.470 0.015 0.000 0.227 135 S C 2.180 176.756 174.600 -0.040 0.000 1.037 135 S CA 1.459 59.636 58.200 -0.039 0.000 1.024 135 S CB -0.883 62.291 63.200 -0.044 0.000 0.861 135 S HN 0.570 nan 8.310 nan 0.000 0.456 136 S N 2.523 118.201 115.700 -0.037 0.000 2.383 136 S HA -0.200 4.279 4.470 0.015 0.000 0.229 136 S C 2.164 176.748 174.600 -0.027 0.000 1.030 136 S CA 1.767 59.944 58.200 -0.037 0.000 1.002 136 S CB -1.803 61.376 63.200 -0.035 0.000 0.829 136 S HN 0.875 nan 8.310 nan 0.000 0.467 137 T N 1.150 115.691 114.554 -0.021 0.000 2.812 137 T HA -0.057 4.301 4.350 0.015 0.000 0.264 137 T C 2.016 176.714 174.700 -0.004 0.000 1.042 137 T CA 1.398 63.491 62.100 -0.012 0.000 1.140 137 T CB -1.242 67.620 68.868 -0.010 0.000 0.870 137 T HN 0.634 nan 8.240 nan 0.000 0.445 138 V N 1.941 121.851 119.914 -0.007 0.000 2.358 138 V HA -0.036 4.093 4.120 0.015 0.000 0.246 138 V C 2.649 178.760 176.094 0.028 0.000 1.047 138 V CA 1.389 63.694 62.300 0.007 0.000 1.035 138 V CB -1.461 30.354 31.823 -0.014 0.000 0.658 138 V HN 0.631 nan 8.190 nan 0.000 0.452 139 I N 1.320 121.887 120.570 -0.005 0.000 2.394 139 I HA 0.124 4.302 4.170 0.015 0.000 0.251 139 I C 2.524 178.663 176.117 0.037 0.000 1.136 139 I CA 1.866 63.171 61.300 0.008 0.000 1.425 139 I CB -1.243 36.729 38.000 -0.048 0.000 1.079 139 I HN 0.202 nan 8.210 nan 0.000 0.425 140 A N 1.287 124.106 122.820 -0.001 0.000 1.898 140 A HA 0.120 4.448 4.320 0.015 0.000 0.216 140 A C 2.560 180.134 177.584 -0.018 0.000 1.181 140 A CA 1.784 53.804 52.037 -0.029 0.000 0.620 140 A CB -1.270 17.714 19.000 -0.027 0.000 0.819 140 A HN 0.576 nan 8.150 nan 0.000 0.442 141 A N -1.469 121.363 122.820 0.020 0.000 1.972 141 A HA -0.040 4.289 4.320 0.015 0.000 0.219 141 A C 2.026 179.636 177.584 0.044 0.000 1.169 141 A CA 1.580 53.633 52.037 0.026 0.000 0.635 141 A CB -0.640 18.384 19.000 0.041 0.000 0.810 141 A HN 0.637 nan 8.150 nan 0.000 0.446 142 F N 0.321 120.236 119.950 -0.059 0.000 2.163 142 F HA -0.074 4.461 4.527 0.014 0.000 0.297 142 F C 2.153 177.915 175.800 -0.063 0.000 1.094 142 F CA 1.734 59.705 58.000 -0.049 0.000 1.290 142 F CB -0.019 38.944 39.000 -0.062 0.000 1.017 142 F HN 0.019 nan 8.300 nan 0.000 0.483 143 V N 0.572 120.451 119.914 -0.059 0.000 2.548 143 V HA -0.234 3.894 4.120 0.015 0.000 0.249 143 V C 2.002 177.881 176.094 -0.359 0.000 1.055 143 V CA 1.704 63.832 62.300 -0.287 0.000 1.065 143 V CB -0.824 30.752 31.823 -0.412 0.000 0.681 143 V HN 0.322 nan 8.190 nan 0.000 0.462 144 N N 0.442 119.010 118.700 -0.221 0.000 2.142 144 N HA -0.100 4.649 4.740 0.015 0.000 0.186 144 N C 1.794 177.261 175.510 -0.072 0.000 1.023 144 N CA 1.209 54.182 53.050 -0.128 0.000 0.852 144 N CB -0.507 37.941 38.487 -0.066 0.000 0.998 144 N HN 0.330 nan 8.380 nan 0.000 0.424 145 V N 1.100 120.954 119.914 -0.100 0.000 2.407 145 V HA -0.192 3.936 4.120 0.015 0.000 0.248 145 V C 1.977 178.011 176.094 -0.101 0.000 1.055 145 V CA 1.170 63.410 62.300 -0.100 0.000 1.049 145 V CB -0.667 31.080 31.823 -0.127 0.000 0.662 145 V HN 0.174 nan 8.190 nan 0.000 0.455 146 F N 2.013 121.794 119.950 -0.283 0.000 2.075 146 F HA -0.056 4.479 4.527 0.014 0.000 0.297 146 F C 2.225 178.017 175.800 -0.013 0.000 1.113 146 F CA 1.813 59.687 58.000 -0.209 0.000 1.218 146 F CB -0.949 37.885 39.000 -0.277 0.000 0.984 146 F HN 0.140 nan 8.300 nan 0.000 0.472 147 G N 1.514 110.386 108.800 0.120 0.000 2.476 147 G HA2 -0.294 3.674 3.960 0.015 0.000 0.218 147 G HA3 -0.294 3.674 3.960 0.015 0.000 0.218 147 G C 1.743 176.637 174.900 -0.010 0.000 1.164 147 G CA 1.425 46.676 45.100 0.251 0.000 0.768 147 G HN 0.645 nan 8.290 nan 0.000 0.560 148 I N -1.571 118.986 120.570 -0.021 0.000 2.394 148 I HA 0.024 4.203 4.170 0.015 0.000 0.251 148 I C 2.467 178.523 176.117 -0.101 0.000 1.136 148 I CA 1.001 62.272 61.300 -0.049 0.000 1.425 148 I CB -0.369 37.613 38.000 -0.029 0.000 1.079 148 I HN 0.109 nan 8.210 nan 0.000 0.425 149 L N 1.556 122.686 121.223 -0.156 0.000 2.131 149 L HA -0.088 4.260 4.340 0.015 0.000 0.206 149 L C 2.799 179.533 176.870 -0.226 0.000 1.087 149 L CA 1.814 56.551 54.840 -0.172 0.000 0.767 149 L CB -0.651 41.304 42.059 -0.173 0.000 0.917 149 L HN 0.439 nan 8.230 nan 0.000 0.441 150 T N -4.322 110.013 114.554 -0.365 0.000 3.088 150 T HA -0.014 4.344 4.350 0.015 0.000 0.259 150 T C 1.079 175.648 174.700 -0.219 0.000 1.122 150 T CA 0.026 61.907 62.100 -0.366 0.000 1.095 150 T CB -0.061 68.415 68.868 -0.654 0.000 0.930 150 T HN 0.106 nan 8.240 nan 0.000 0.508 151 S N 1.837 117.435 115.700 -0.170 0.000 2.549 151 S HA 0.233 4.711 4.470 0.015 0.000 0.283 151 S C 1.675 176.220 174.600 -0.093 0.000 1.320 151 S CA -0.067 58.062 58.200 -0.118 0.000 1.058 151 S CB 0.662 63.815 63.200 -0.079 0.000 0.882 151 S HN 0.569 nan 8.310 nan 0.000 0.498 152 S N 3.747 119.399 115.700 -0.080 0.000 2.355 152 S HA -0.119 4.360 4.470 0.015 0.000 0.222 152 S C 1.728 176.304 174.600 -0.040 0.000 1.031 152 S CA 1.207 59.374 58.200 -0.055 0.000 0.993 152 S CB -0.881 62.293 63.200 -0.043 0.000 0.859 152 S HN 0.938 nan 8.310 nan 0.000 0.453 153 S N 1.626 117.304 115.700 -0.038 0.000 2.593 153 S HA 0.185 4.663 4.470 0.015 0.000 0.217 153 S C 0.351 174.935 174.600 -0.027 0.000 0.966 153 S CA -0.170 58.015 58.200 -0.025 0.000 0.914 153 S CB -0.746 62.443 63.200 -0.018 0.000 0.776 153 S HN 0.474 nan 8.310 nan 0.000 0.523 154 N N 2.387 121.064 118.700 -0.039 0.000 2.725 154 N HA -0.156 4.593 4.740 0.015 0.000 0.251 154 N C -0.715 174.779 175.510 -0.027 0.000 1.031 154 N CA 0.664 53.690 53.050 -0.040 0.000 0.720 154 N CB -1.790 36.675 38.487 -0.036 0.000 0.930 154 N HN 0.608 nan 8.380 nan 0.000 0.543 155 N N 1.089 119.774 118.700 -0.024 0.000 2.440 155 N HA 0.012 4.761 4.740 0.015 0.000 0.265 155 N C 1.377 176.886 175.510 -0.001 0.000 1.239 155 N CA 0.818 53.862 53.050 -0.011 0.000 0.909 155 N CB 0.656 39.136 38.487 -0.012 0.000 1.066 155 N HN 0.321 nan 8.380 nan 0.000 0.474 156 T N -0.075 114.480 114.554 0.001 0.000 3.088 156 T HA -0.024 4.335 4.350 0.015 0.000 0.259 156 T C 0.789 175.499 174.700 0.017 0.000 1.122 156 T CA -0.019 62.084 62.100 0.006 0.000 1.095 156 T CB -0.251 68.618 68.868 0.002 0.000 0.930 156 T HN 0.447 nan 8.240 nan 0.000 0.508 157 N N 2.901 121.612 118.700 0.019 0.000 2.671 157 N HA 0.070 4.818 4.740 0.015 0.000 0.274 157 N C -0.746 174.793 175.510 0.049 0.000 1.188 157 N CA -0.085 52.979 53.050 0.024 0.000 1.065 157 N CB -0.148 38.347 38.487 0.012 0.000 1.415 157 N HN 0.358 nan 8.380 nan 0.000 0.511 158 Q N 0.982 120.822 119.800 0.067 0.000 2.375 158 Q HA 0.333 4.682 4.340 0.015 0.000 0.271 158 Q C -1.335 174.721 176.000 0.093 0.000 1.074 158 Q CA -0.530 55.350 55.803 0.130 0.000 0.808 158 Q CB 2.194 31.033 28.738 0.170 0.000 1.327 158 Q HN 0.416 nan 8.270 nan 0.000 0.441 159 D N 0.670 121.145 120.400 0.125 0.000 2.527 159 D HA 0.325 4.974 4.640 0.015 0.000 0.242 159 D C 0.368 176.723 176.300 0.092 0.000 1.285 159 D CA -0.186 53.856 54.000 0.071 0.000 0.886 159 D CB 0.988 41.818 40.800 0.049 0.000 1.402 159 D HN 0.538 nan 8.370 nan 0.000 0.528 160 A N 2.963 125.797 122.820 0.023 0.000 1.917 160 A HA -0.161 4.167 4.320 0.015 0.000 0.219 160 A C 2.112 179.707 177.584 0.018 0.000 1.182 160 A CA 1.170 53.190 52.037 -0.029 0.000 0.633 160 A CB -0.351 18.525 19.000 -0.207 0.000 0.819 160 A HN 0.625 nan 8.150 nan 0.000 0.448 161 L N -1.206 120.018 121.223 0.001 0.000 2.156 161 L HA -0.117 4.232 4.340 0.015 0.000 0.208 161 L C 3.036 179.915 176.870 0.014 0.000 1.095 161 L CA 0.803 55.643 54.840 0.000 0.000 0.770 161 L CB -0.580 41.473 42.059 -0.010 0.000 0.914 161 L HN 0.446 nan 8.230 nan 0.000 0.439 162 A N 0.366 123.201 122.820 0.026 0.000 1.898 162 A HA -0.116 4.213 4.320 0.015 0.000 0.216 162 A C 2.571 180.168 177.584 0.023 0.000 1.181 162 A CA 1.598 53.648 52.037 0.022 0.000 0.620 162 A CB -0.612 18.401 19.000 0.022 0.000 0.819 162 A HN 0.362 nan 8.150 nan 0.000 0.442 163 A N -0.431 122.423 122.820 0.057 0.000 1.902 163 A HA -0.041 4.288 4.320 0.015 0.000 0.217 163 A C 2.142 179.753 177.584 0.045 0.000 1.181 163 A CA 1.756 53.832 52.037 0.063 0.000 0.623 163 A CB -0.634 18.470 19.000 0.174 0.000 0.818 163 A HN 0.723 nan 8.150 nan 0.000 0.443 164 L N -0.022 121.232 121.223 0.051 0.000 2.017 164 L HA -0.123 4.226 4.340 0.015 0.000 0.208 164 L C 2.269 179.139 176.870 -0.000 0.000 1.073 164 L CA 2.655 57.508 54.840 0.023 0.000 0.745 164 L CB -0.552 41.509 42.059 0.003 0.000 0.894 164 L HN 0.438 nan 8.230 nan 0.000 0.432 165 K N -1.399 119.001 120.400 -0.001 0.000 2.097 165 K HA -0.161 4.167 4.320 0.015 0.000 0.206 165 K C 1.834 178.430 176.600 -0.006 0.000 1.049 165 K CA 1.819 58.105 56.287 -0.003 0.000 0.933 165 K CB -0.149 32.353 32.500 0.003 0.000 0.717 165 K HN 0.430 nan 8.250 nan 0.000 0.442 166 T N 1.645 116.187 114.554 -0.021 0.000 2.788 166 T HA -0.089 4.269 4.350 0.015 0.000 0.268 166 T C 1.554 176.213 174.700 -0.068 0.000 1.044 166 T CA 1.131 63.196 62.100 -0.058 0.000 1.139 166 T CB -0.035 68.772 68.868 -0.102 0.000 0.867 166 T HN 0.194 nan 8.240 nan 0.000 0.454 167 L N 0.821 122.016 121.223 -0.046 0.000 2.599 167 L HA 0.110 4.458 4.340 0.015 0.000 0.230 167 L C 1.123 177.987 176.870 -0.011 0.000 1.141 167 L CA 0.115 54.932 54.840 -0.039 0.000 0.877 167 L CB -0.651 41.394 42.059 -0.023 0.000 1.009 167 L HN 0.079 nan 8.230 nan 0.000 0.447 168 T N -0.407 114.144 114.554 -0.004 0.000 2.930 168 T HA -0.029 4.330 4.350 0.015 0.000 0.306 168 T C 1.450 176.165 174.700 0.025 0.000 1.045 168 T CA 0.170 62.275 62.100 0.009 0.000 1.134 168 T CB 1.591 70.463 68.868 0.006 0.000 0.961 168 T HN 0.116 nan 8.240 nan 0.000 0.545 169 T N 3.324 117.898 114.554 0.033 0.000 2.684 169 T HA -0.159 4.200 4.350 0.015 0.000 0.267 169 T C 2.144 176.875 174.700 0.053 0.000 1.036 169 T CA 1.615 63.743 62.100 0.046 0.000 1.148 169 T CB -0.329 68.566 68.868 0.046 0.000 0.863 169 T HN 0.705 nan 8.240 nan 0.000 0.436 170 A N 0.649 123.496 122.820 0.045 0.000 1.898 170 A HA -0.096 4.232 4.320 0.015 0.000 0.216 170 A C 2.215 179.837 177.584 0.062 0.000 1.181 170 A CA 1.861 53.928 52.037 0.049 0.000 0.620 170 A CB -0.706 18.316 19.000 0.037 0.000 0.819 170 A HN 0.443 nan 8.150 nan 0.000 0.442 171 Q N -0.051 119.784 119.800 0.058 0.000 2.167 171 Q HA 0.010 4.358 4.340 0.015 0.000 0.202 171 Q C 1.959 178.028 176.000 0.115 0.000 0.970 171 Q CA 1.888 57.737 55.803 0.075 0.000 0.855 171 Q CB -0.606 28.162 28.738 0.050 0.000 0.911 171 Q HN 0.557 nan 8.270 nan 0.000 0.438 172 A N 0.076 122.955 122.820 0.098 0.000 1.930 172 A HA -0.007 4.322 4.320 0.015 0.000 0.217 172 A C 2.258 179.957 177.584 0.192 0.000 1.175 172 A CA 1.646 53.767 52.037 0.139 0.000 0.627 172 A CB -1.023 18.033 19.000 0.093 0.000 0.815 172 A HN 0.487 nan 8.150 nan 0.000 0.443 173 A N -1.055 121.847 122.820 0.137 0.000 1.972 173 A HA -0.069 4.260 4.320 0.015 0.000 0.219 173 A C 2.268 179.928 177.584 0.126 0.000 1.169 173 A CA 2.223 54.333 52.037 0.122 0.000 0.635 173 A CB -1.062 17.990 19.000 0.087 0.000 0.810 173 A HN 0.418 nan 8.150 nan 0.000 0.446 174 T N -1.855 112.780 114.554 0.135 0.000 2.857 174 T HA -0.095 4.264 4.350 0.015 0.000 0.266 174 T C 1.765 176.572 174.700 0.178 0.000 1.048 174 T CA 1.415 63.590 62.100 0.126 0.000 1.139 174 T CB -0.381 68.555 68.868 0.114 0.000 0.874 174 T HN 0.541 nan 8.240 nan 0.000 0.455 175 Y N 3.037 123.415 120.300 0.129 0.000 2.128 175 Y HA -0.195 4.363 4.550 0.014 0.000 0.284 175 Y C 2.126 178.164 175.900 0.230 0.000 1.154 175 Y CA 1.379 59.608 58.100 0.215 0.000 1.149 175 Y CB -0.479 38.085 38.460 0.174 0.000 0.976 175 Y HN 0.129 nan 8.280 nan 0.000 0.505 176 N N -0.083 118.755 118.700 0.231 0.000 2.364 176 N HA -0.152 4.597 4.740 0.015 0.000 0.183 176 N C 1.611 177.146 175.510 0.043 0.000 1.022 176 N CA 1.073 54.203 53.050 0.134 0.000 0.883 176 N CB -0.257 38.331 38.487 0.167 0.000 0.965 176 N HN 0.482 nan 8.380 nan 0.000 0.438 177 Q N 0.564 120.381 119.800 0.028 0.000 2.096 177 Q HA 0.090 4.439 4.340 0.015 0.000 0.197 177 Q C 1.314 177.251 176.000 -0.105 0.000 0.964 177 Q CA 0.830 56.621 55.803 -0.020 0.000 0.838 177 Q CB -0.283 28.454 28.738 -0.002 0.000 0.906 177 Q HN 0.388 nan 8.270 nan 0.000 0.444 178 N N -0.422 118.172 118.700 -0.176 0.000 2.250 178 N HA -0.085 4.663 4.740 0.015 0.000 0.181 178 N C -0.079 174.989 175.510 -0.738 0.000 1.017 178 N CA 0.800 53.582 53.050 -0.446 0.000 0.866 178 N CB 0.082 38.260 38.487 -0.514 0.000 0.985 178 N HN 0.237 nan 8.380 nan 0.000 0.429 179 Y N 0.294 120.436 120.300 -0.264 0.000 2.748 179 Y HA 0.430 4.989 4.550 0.014 0.000 0.359 179 Y C -2.280 173.530 175.900 -0.151 0.000 1.030 179 Y CA -2.349 55.593 58.100 -0.262 0.000 1.169 179 Y CB 0.932 39.110 38.460 -0.470 0.000 1.127 179 Y HN -0.070 nan 8.280 nan 0.000 0.644 180 P HA 0.206 nan 4.420 nan 0.000 0.272 180 P C -0.184 177.159 177.300 0.071 0.000 1.240 180 P CA -0.251 62.867 63.100 0.029 0.000 0.791 180 P CB 1.281 32.977 31.700 -0.007 0.000 0.978 181 S N -0.319 115.433 115.700 0.086 0.000 2.533 181 S HA 0.552 5.031 4.470 0.015 0.000 0.271 181 S C 0.588 175.215 174.600 0.045 0.000 1.143 181 S CA -0.179 58.084 58.200 0.106 0.000 0.891 181 S CB 0.946 64.289 63.200 0.239 0.000 1.105 181 S HN 0.352 nan 8.310 nan 0.000 0.468 182 A N 3.036 125.857 122.820 0.001 0.000 2.121 182 A HA 0.215 4.544 4.320 0.015 0.000 0.218 182 A C 1.854 179.382 177.584 -0.093 0.000 1.154 182 A CA 1.528 53.540 52.037 -0.041 0.000 0.679 182 A CB -0.996 17.973 19.000 -0.052 0.000 0.795 182 A HN 1.180 nan 8.150 nan 0.000 0.458 183 G N -0.838 107.863 108.800 -0.165 0.000 2.650 183 G HA2 0.244 4.213 3.960 0.015 0.000 0.214 183 G HA3 0.244 4.213 3.960 0.015 0.000 0.214 183 G C 0.527 175.304 174.900 -0.205 0.000 1.136 183 G CA 0.007 44.879 45.100 -0.381 0.000 0.789 183 G HN 0.409 nan 8.290 nan 0.000 0.536 184 L N 0.863 122.069 121.223 -0.028 0.000 2.307 184 L HA 0.572 4.921 4.340 0.015 0.000 0.282 184 L C 1.061 177.943 176.870 0.020 0.000 1.051 184 L CA -0.860 54.004 54.840 0.039 0.000 0.804 184 L CB 1.696 43.812 42.059 0.095 0.000 1.197 184 L HN 0.101 nan 8.230 nan 0.000 0.431 185 G N 1.181 109.998 108.800 0.029 0.000 2.537 185 G HA2 0.573 4.542 3.960 0.015 0.000 0.297 185 G HA3 0.573 4.542 3.960 0.015 0.000 0.297 185 G C -0.374 174.548 174.900 0.036 0.000 1.310 185 G CA -0.463 44.652 45.100 0.025 0.000 1.027 185 G HN 0.762 nan 8.290 nan 0.000 0.505 186 A N 0.834 123.673 122.820 0.031 0.000 2.498 186 A HA 0.494 4.823 4.320 0.015 0.000 0.239 186 A C -1.696 175.914 177.584 0.044 0.000 1.068 186 A CA -0.715 51.342 52.037 0.033 0.000 0.766 186 A CB -0.218 18.798 19.000 0.026 0.000 1.003 186 A HN 0.490 nan 8.150 nan 0.000 0.497 187 P HA 0.214 nan 4.420 nan 0.000 0.268 187 P C 0.830 178.159 177.300 0.048 0.000 1.204 187 P CA 1.330 64.464 63.100 0.056 0.000 0.768 187 P CB 0.857 32.591 31.700 0.057 0.000 0.842 188 G N 2.537 111.368 108.800 0.052 0.000 2.179 188 G HA2 -0.313 3.655 3.960 0.015 0.000 0.260 188 G HA3 -0.313 3.655 3.960 0.015 0.000 0.260 188 G C 0.953 175.877 174.900 0.041 0.000 0.977 188 G CA 0.555 45.682 45.100 0.045 0.000 0.641 188 G HN 0.671 nan 8.290 nan 0.000 0.533 189 S N -1.465 114.261 115.700 0.043 0.000 2.486 189 S HA 0.195 4.674 4.470 0.015 0.000 0.220 189 S C 1.652 176.277 174.600 0.042 0.000 1.011 189 S CA 1.271 59.493 58.200 0.038 0.000 0.921 189 S CB 0.074 63.294 63.200 0.034 0.000 0.785 189 S HN 2.097 nan 8.310 nan 0.000 0.517 190 c N 1.319 119.950 118.600 0.052 0.000 4.056 190 c HA -0.115 4.463 4.570 0.015 0.000 0.302 190 c C -0.152 173.970 174.090 0.053 0.000 1.356 190 c CA 0.888 57.251 56.329 0.058 0.000 2.074 190 c CB -2.825 39.715 42.510 0.051 0.000 1.328 190 c HN 0.898 nan 8.230 nan 0.000 0.684 191 Q N 0.459 120.291 119.800 0.053 0.000 2.501 191 Q HA 0.778 5.126 4.340 0.015 0.000 0.288 191 Q C -0.015 176.012 176.000 0.046 0.000 1.051 191 Q CA 0.266 56.095 55.803 0.044 0.000 0.788 191 Q CB 1.945 30.702 28.738 0.032 0.000 1.469 191 Q HN 0.589 nan 8.270 nan 0.000 0.416 192 T N -0.441 114.133 114.554 0.035 0.000 2.893 192 T HA 0.839 5.197 4.350 0.015 0.000 0.279 192 T C 0.133 174.827 174.700 -0.009 0.000 0.991 192 T CA 0.137 62.249 62.100 0.020 0.000 0.950 192 T CB 0.697 69.578 68.868 0.021 0.000 1.223 192 T HN 0.672 nan 8.240 nan 0.000 0.585 193 G N 0.035 108.805 108.800 -0.049 0.000 3.310 193 G HA2 0.664 4.633 3.960 0.015 0.000 0.176 193 G HA3 0.664 4.633 3.960 0.015 0.000 0.176 193 G C -0.375 174.478 174.900 -0.079 0.000 1.307 193 G CA -0.016 45.048 45.100 -0.061 0.000 0.935 193 G HN 0.969 nan 8.290 nan 0.000 0.628 194 A N 0.277 123.035 122.820 -0.103 0.000 2.293 194 A HA 0.680 5.009 4.320 0.015 0.000 0.302 194 A C -1.220 176.272 177.584 -0.154 0.000 1.119 194 A CA -1.135 50.841 52.037 -0.101 0.000 0.823 194 A CB 1.239 20.189 19.000 -0.082 0.000 1.097 194 A HN 0.346 nan 8.150 nan 0.000 0.491 195 P HA 0.011 nan 4.420 nan 0.000 0.229 195 P C 0.419 177.591 177.300 -0.213 0.000 1.160 195 P CA 1.365 64.355 63.100 -0.184 0.000 0.777 195 P CB 0.047 31.673 31.700 -0.123 0.000 0.814 196 T N -3.478 110.988 114.554 -0.147 0.000 2.883 196 T HA 0.586 4.945 4.350 0.015 0.000 0.296 196 T C -1.439 173.209 174.700 -0.087 0.000 1.117 196 T CA -0.828 61.207 62.100 -0.109 0.000 1.006 196 T CB 2.854 71.680 68.868 -0.070 0.000 1.191 196 T HN -0.074 nan 8.240 nan 0.000 0.508 197 E N 0.170 120.334 120.200 -0.060 0.000 2.290 197 E HA 0.485 4.844 4.350 0.015 0.000 0.274 197 E C -1.437 175.082 176.600 -0.136 0.000 0.889 197 E CA -0.737 55.618 56.400 -0.075 0.000 0.760 197 E CB 1.954 31.631 29.700 -0.037 0.000 1.206 197 E HN 0.707 nan 8.360 nan 0.000 0.419 198 T N 3.366 117.842 114.554 -0.130 0.000 2.853 198 T HA 0.233 4.592 4.350 0.015 0.000 0.317 198 T C -0.394 174.205 174.700 -0.168 0.000 1.059 198 T CA -0.458 61.548 62.100 -0.157 0.000 0.954 198 T CB 0.689 69.500 68.868 -0.095 0.000 0.994 198 T HN 0.246 nan 8.240 nan 0.000 0.479 199 V N 3.149 122.908 119.914 -0.257 0.000 2.162 199 V HA 0.434 4.563 4.120 0.015 0.000 0.255 199 V C 1.208 177.222 176.094 -0.133 0.000 1.304 199 V CA -0.674 61.514 62.300 -0.187 0.000 1.198 199 V CB -0.520 31.172 31.823 -0.217 0.000 1.333 199 V HN 1.151 nan 8.190 nan 0.000 0.493 200 G N 3.110 111.853 108.800 -0.095 0.000 2.269 200 G HA2 0.135 4.104 3.960 0.015 0.000 0.237 200 G HA3 0.135 4.104 3.960 0.015 0.000 0.237 200 G C 1.127 175.990 174.900 -0.063 0.000 0.761 200 G CA 0.413 45.473 45.100 -0.067 0.000 1.141 200 G HN 1.855 nan 8.290 nan 0.000 0.319 201 G N 1.686 110.452 108.800 -0.057 0.000 2.498 201 G HA2 -0.335 3.634 3.960 0.015 0.000 0.229 201 G HA3 -0.335 3.634 3.960 0.015 0.000 0.229 201 G C 0.490 175.358 174.900 -0.053 0.000 1.156 201 G CA 0.552 45.625 45.100 -0.044 0.000 0.680 201 G HN 1.347 nan 8.290 nan 0.000 0.512 202 N N 1.767 120.416 118.700 -0.085 0.000 2.472 202 N HA 0.481 5.230 4.740 0.015 0.000 0.277 202 N C -0.681 174.718 175.510 -0.186 0.000 1.081 202 N CA 0.454 53.441 53.050 -0.104 0.000 0.973 202 N CB 1.374 39.794 38.487 -0.112 0.000 1.105 202 N HN 0.270 nan 8.380 nan 0.000 0.470 203 T N 1.401 115.897 114.554 -0.097 0.000 2.823 203 T HA 0.324 4.683 4.350 0.015 0.000 0.279 203 T C -0.533 174.200 174.700 0.054 0.000 0.998 203 T CA -0.455 61.594 62.100 -0.085 0.000 0.994 203 T CB 0.822 69.679 68.868 -0.018 0.000 0.960 203 T HN 0.382 nan 8.240 nan 0.000 0.448 204 H N 1.579 120.638 119.070 -0.018 0.000 2.489 204 H HA 0.467 5.031 4.556 0.014 0.000 0.343 204 H C -0.470 174.836 175.328 -0.036 0.000 1.086 204 H CA -1.041 55.001 56.048 -0.009 0.000 1.198 204 H CB 1.471 31.235 29.762 0.003 0.000 1.490 204 H HN 0.264 nan 8.280 nan 0.000 0.504 205 L N 4.976 126.260 121.223 0.102 0.000 2.276 205 L HA 0.305 4.654 4.340 0.015 0.000 0.286 205 L C -0.584 176.203 176.870 -0.138 0.000 1.061 205 L CA -0.430 54.376 54.840 -0.056 0.000 0.807 205 L CB 0.715 42.810 42.059 0.060 0.000 1.177 205 L HN 0.377 nan 8.230 nan 0.000 0.429 206 L N 4.340 125.348 121.223 -0.359 0.000 2.313 206 L HA 0.555 4.904 4.340 0.015 0.000 0.283 206 L C -1.047 175.575 176.870 -0.413 0.000 1.013 206 L CA -0.639 54.036 54.840 -0.276 0.000 0.816 206 L CB 1.211 43.029 42.059 -0.400 0.000 1.236 206 L HN 0.414 nan 8.230 nan 0.000 0.419 207 Y N 0.542 120.967 120.300 0.208 0.000 2.609 207 Y HA 0.711 5.268 4.550 0.012 0.000 0.342 207 Y C 0.076 176.146 175.900 0.282 0.000 1.058 207 Y CA -0.794 57.453 58.100 0.244 0.000 1.055 207 Y CB 2.558 41.214 38.460 0.326 0.000 1.292 207 Y HN 0.608 nan 8.280 nan 0.000 0.476 208 S N -0.011 115.968 115.700 0.466 0.000 2.567 208 S HA 0.775 5.253 4.470 0.015 0.000 0.270 208 S C -2.074 172.824 174.600 0.498 0.000 1.152 208 S CA -0.934 57.481 58.200 0.357 0.000 0.835 208 S CB 1.611 65.047 63.200 0.395 0.000 1.115 208 S HN 0.963 nan 8.310 nan 0.000 0.459 209 W N 0.223 121.686 121.300 0.271 0.000 3.363 209 W HA 0.885 5.557 4.660 0.019 0.000 0.306 209 W C -1.122 175.588 176.519 0.319 0.000 1.253 209 W CA -0.732 56.786 57.345 0.289 0.000 1.195 209 W CB 0.776 30.474 29.460 0.397 0.000 1.366 209 W HN 1.044 nan 8.180 nan 0.000 0.551 210 A N 1.493 124.644 122.820 0.552 0.000 2.386 210 A HA 0.975 5.304 4.320 0.015 0.000 0.308 210 A C -0.408 177.463 177.584 0.477 0.000 1.128 210 A CA -0.590 51.708 52.037 0.434 0.000 0.789 210 A CB 1.378 20.546 19.000 0.280 0.000 1.325 210 A HN 1.551 nan 8.150 nan 0.000 0.437 211 G N -0.253 108.814 108.800 0.444 0.000 2.416 211 G HA2 0.503 4.472 3.960 0.015 0.000 0.324 211 G HA3 0.503 4.472 3.960 0.015 0.000 0.324 211 G C -0.063 174.996 174.900 0.263 0.000 1.194 211 G CA 0.204 45.557 45.100 0.422 0.000 0.922 211 G HN 1.219 nan 8.290 nan 0.000 0.467 212 T N -0.437 114.220 114.554 0.171 0.000 3.416 212 T HA 0.492 4.851 4.350 0.015 0.000 0.245 212 T C 1.482 176.246 174.700 0.107 0.000 1.081 212 T CA 0.405 62.579 62.100 0.123 0.000 1.190 212 T CB 1.026 69.939 68.868 0.075 0.000 1.068 212 T HN 0.598 nan 8.240 nan 0.000 0.580 213 A N 1.849 124.756 122.820 0.146 0.000 1.902 213 A HA 0.182 4.511 4.320 0.015 0.000 0.217 213 A C 1.177 178.833 177.584 0.122 0.000 1.181 213 A CA 0.654 52.770 52.037 0.131 0.000 0.623 213 A CB -0.390 18.710 19.000 0.168 0.000 0.818 213 A HN 0.649 nan 8.150 nan 0.000 0.443 214 I N 1.609 122.258 120.570 0.132 0.000 2.347 214 I HA 0.190 4.368 4.170 0.015 0.000 0.294 214 I C -0.335 175.840 176.117 0.096 0.000 1.090 214 I CA 0.086 61.466 61.300 0.134 0.000 1.314 214 I CB -0.242 37.822 38.000 0.106 0.000 1.423 214 I HN 0.317 nan 8.210 nan 0.000 0.503 215 Q N 7.773 127.632 119.800 0.098 0.000 2.309 215 Q HA 0.512 4.861 4.340 0.015 0.000 0.264 215 Q C -2.421 173.618 176.000 0.067 0.000 1.008 215 Q CA -1.972 53.872 55.803 0.069 0.000 0.853 215 Q CB 2.147 30.919 28.738 0.057 0.000 1.314 215 Q HN 0.295 nan 8.270 nan 0.000 0.448 216 P HA 0.099 nan 4.420 nan 0.000 0.280 216 P C 0.252 177.575 177.300 0.037 0.000 1.244 216 P CA 0.102 63.223 63.100 0.034 0.000 0.784 216 P CB 1.039 32.752 31.700 0.021 0.000 0.913 217 T N 1.806 116.384 114.554 0.040 0.000 3.395 217 T HA 0.329 4.688 4.350 0.015 0.000 0.230 217 T C 0.849 175.564 174.700 0.025 0.000 0.958 217 T CA 0.194 62.316 62.100 0.036 0.000 1.377 217 T CB -0.445 68.451 68.868 0.047 0.000 1.124 217 T HN 0.395 nan 8.240 nan 0.000 0.425 218 I N -1.502 119.082 120.570 0.023 0.000 3.042 218 I HA 0.872 5.051 4.170 0.015 0.000 0.310 218 I C -0.875 175.249 176.117 0.012 0.000 1.117 218 I CA -1.605 59.705 61.300 0.016 0.000 1.003 218 I CB 1.927 39.936 38.000 0.016 0.000 1.228 218 I HN 0.484 nan 8.210 nan 0.000 0.443 219 S N 2.418 118.123 115.700 0.008 0.000 2.500 219 S HA 0.932 5.411 4.470 0.015 0.000 0.301 219 S C -0.480 174.123 174.600 0.005 0.000 1.092 219 S CA -0.295 57.907 58.200 0.005 0.000 1.030 219 S CB 1.607 nan 63.200 nan 0.000 1.031 219 S HN 1.481 nan 8.310 nan 0.000 0.483 220 V N -0.327 119.588 119.914 0.003 0.000 2.752 220 V HA 0.746 4.875 4.120 0.015 0.000 0.302 220 V C 0.432 176.526 176.094 0.001 0.000 1.133 220 V CA 0.104 62.406 62.300 0.003 0.000 0.919 220 V CB 0.110 nan 31.823 nan 0.000 1.026 220 V HN 2.681 nan 8.190 nan 0.000 0.429 221 F N 2.459 122.410 119.950 0.001 0.000 2.914 221 F HA 0.207 4.743 4.527 0.015 0.000 0.304 221 F C 2.193 177.993 175.800 -0.001 0.000 0.712 221 F CA 1.966 59.966 58.000 0.000 0.000 1.211 221 F CB -1.637 nan 39.000 nan 0.000 1.515 221 F HN 2.905 nan 8.300 nan 0.000 0.350 222 G N -2.225 106.575 108.800 -0.001 0.000 2.493 222 G HA2 0.293 4.262 3.960 0.015 0.000 0.206 222 G HA3 0.293 4.262 3.960 0.015 0.000 0.206 222 G C 1.300 176.196 174.900 -0.007 0.000 1.109 222 G CA 0.964 46.062 45.100 -0.003 0.000 0.689 222 G HN 2.715 nan 8.290 nan 0.000 0.516 223 V N 0.605 120.513 119.914 -0.010 0.000 2.924 223 V HA 0.762 4.891 4.120 0.015 0.000 0.305 223 V C 0.148 176.233 176.094 -0.014 0.000 1.073 223 V CA 0.661 62.951 62.300 -0.017 0.000 1.098 223 V CB 1.363 33.173 31.823 -0.021 0.000 1.000 223 V HN 0.626 nan 8.190 nan 0.000 0.484 224 T N 3.514 118.056 114.554 -0.021 0.000 2.812 224 T HA 0.689 5.048 4.350 0.015 0.000 0.282 224 T C 0.258 174.948 174.700 -0.018 0.000 0.990 224 T CA 0.213 62.306 62.100 -0.013 0.000 0.960 224 T CB 1.251 70.111 68.868 -0.013 0.000 0.948 224 T HN 1.305 nan 8.240 nan 0.000 0.438 225 G N 1.197 109.999 108.800 0.003 0.000 2.504 225 G HA2 0.695 4.664 3.960 0.015 0.000 0.288 225 G HA3 0.695 4.664 3.960 0.015 0.000 0.288 225 G C -0.604 174.319 174.900 0.038 0.000 1.182 225 G CA -0.585 44.527 45.100 0.020 0.000 0.894 225 G HN 0.957 nan 8.290 nan 0.000 0.521 226 A N -0.394 122.472 122.820 0.077 0.000 2.387 226 A HA 0.905 5.233 4.320 0.015 0.000 0.298 226 A C -0.243 177.543 177.584 0.336 0.000 1.165 226 A CA -0.573 51.546 52.037 0.136 0.000 0.814 226 A CB 1.993 21.010 19.000 0.029 0.000 1.357 226 A HN 1.084 nan 8.150 nan 0.000 0.443 227 T N -0.305 114.433 114.554 0.308 0.000 2.952 227 T HA 0.449 4.808 4.350 0.015 0.000 0.305 227 T C -1.947 172.858 174.700 0.175 0.000 1.064 227 T CA -0.418 61.807 62.100 0.208 0.000 1.008 227 T CB 1.323 70.240 68.868 0.081 0.000 1.078 227 T HN 0.594 nan 8.240 nan 0.000 0.459 228 D N 2.975 123.370 120.400 -0.009 0.000 2.479 228 D HA 0.187 4.836 4.640 0.015 0.000 0.218 228 D C 1.637 177.932 176.300 -0.008 0.000 1.131 228 D CA -0.230 53.776 54.000 0.009 0.000 0.916 228 D CB 0.997 41.714 40.800 -0.137 0.000 1.022 228 D HN 0.678 nan 8.370 nan 0.000 0.515 229 T N -0.515 114.060 114.554 0.036 0.000 3.098 229 T HA -0.151 4.207 4.350 0.015 0.000 0.266 229 T C 1.665 176.383 174.700 0.030 0.000 1.145 229 T CA 1.025 63.139 62.100 0.024 0.000 1.092 229 T CB -0.174 68.711 68.868 0.028 0.000 0.908 229 T HN 0.223 nan 8.240 nan 0.000 0.526 230 S N 1.127 116.858 115.700 0.051 0.000 2.496 230 S HA 0.066 4.544 4.470 0.015 0.000 0.224 230 S C 1.044 175.670 174.600 0.043 0.000 0.996 230 S CA 0.171 58.415 58.200 0.074 0.000 0.927 230 S CB -0.682 62.596 63.200 0.131 0.000 0.774 230 S HN 0.797 nan 8.310 nan 0.000 0.524 231 T N 0.842 115.400 114.554 0.006 0.000 2.940 231 T HA 0.690 5.049 4.350 0.015 0.000 0.288 231 T C 0.133 174.818 174.700 -0.027 0.000 1.033 231 T CA -1.222 60.869 62.100 -0.015 0.000 1.033 231 T CB 1.232 70.072 68.868 -0.047 0.000 1.079 231 T HN 0.452 nan 8.240 nan 0.000 0.496 232 I N -0.988 119.568 120.570 -0.024 0.000 2.474 232 I HA 0.450 4.629 4.170 0.015 0.000 0.287 232 I C -2.727 173.364 176.117 -0.044 0.000 1.048 232 I CA -2.710 58.574 61.300 -0.026 0.000 1.383 232 I CB 0.035 38.024 38.000 -0.018 0.000 1.412 232 I HN 0.298 nan 8.210 nan 0.000 0.531 233 P HA 0.013 nan 4.420 nan 0.000 0.255 233 P C 0.535 177.800 177.300 -0.059 0.000 1.161 233 P CA 0.492 63.554 63.100 -0.063 0.000 0.768 233 P CB 0.288 31.960 31.700 -0.048 0.000 0.746 234 L N 1.596 122.772 121.223 -0.078 0.000 3.159 234 L HA -0.330 4.019 4.340 0.015 0.000 0.370 234 L C 1.770 178.610 176.870 -0.050 0.000 1.458 234 L CA 1.825 56.626 54.840 -0.066 0.000 3.093 234 L CB -2.063 39.967 42.059 -0.049 0.000 1.152 234 L HN 0.291 nan 8.230 nan 0.000 0.779 235 V N -2.538 117.353 119.914 -0.038 0.000 3.217 235 V HA 0.096 4.225 4.120 0.015 0.000 0.264 235 V C 1.097 177.175 176.094 -0.027 0.000 1.135 235 V CA 1.083 63.366 62.300 -0.029 0.000 1.142 235 V CB -0.426 31.384 31.823 -0.022 0.000 0.754 235 V HN 0.452 nan 8.190 nan 0.000 0.484 236 D N 2.055 122.435 120.400 -0.032 0.000 2.531 236 D HA 0.041 4.690 4.640 0.015 0.000 0.239 236 D C -1.457 174.828 176.300 -0.025 0.000 1.144 236 D CA -0.860 53.124 54.000 -0.027 0.000 0.869 236 D CB 1.832 42.614 40.800 -0.031 0.000 1.160 236 D HN 0.220 nan 8.370 nan 0.000 0.484 237 P HA -0.072 nan 4.420 nan 0.000 0.222 237 P C 0.920 178.207 177.300 -0.020 0.000 1.147 237 P CA 0.951 64.041 63.100 -0.018 0.000 0.790 237 P CB 0.205 31.897 31.700 -0.014 0.000 0.780 238 A N -0.031 122.777 122.820 -0.020 0.000 1.940 238 A HA -0.265 4.064 4.320 0.015 0.000 0.219 238 A C 2.005 179.574 177.584 -0.025 0.000 1.176 238 A CA 1.985 54.009 52.037 -0.022 0.000 0.631 238 A CB -1.732 17.259 19.000 -0.015 0.000 0.814 238 A HN 0.248 nan 8.150 nan 0.000 0.446 239 N N -0.560 118.124 118.700 -0.028 0.000 2.364 239 N HA 0.007 4.756 4.740 0.015 0.000 0.183 239 N C 1.627 177.124 175.510 -0.022 0.000 1.022 239 N CA 0.849 53.881 53.050 -0.029 0.000 0.883 239 N CB -0.107 38.355 38.487 -0.041 0.000 0.965 239 N HN 0.557 nan 8.380 nan 0.000 0.438 240 A N 0.121 122.928 122.820 -0.022 0.000 1.963 240 A HA 0.200 4.529 4.320 0.015 0.000 0.207 240 A C 1.856 179.427 177.584 -0.021 0.000 1.243 240 A CA 0.127 52.153 52.037 -0.019 0.000 0.728 240 A CB -0.111 18.878 19.000 -0.017 0.000 0.895 240 A HN 0.077 nan 8.150 nan 0.000 0.467 241 L N -0.352 120.855 121.223 -0.025 0.000 2.341 241 L HA 0.082 4.431 4.340 0.015 0.000 0.214 241 L C 0.140 176.984 176.870 -0.043 0.000 1.115 241 L CA 0.565 55.386 54.840 -0.032 0.000 0.820 241 L CB 0.088 42.128 42.059 -0.032 0.000 0.944 241 L HN 0.257 nan 8.230 nan 0.000 0.452 242 D N -0.099 120.276 120.400 -0.042 0.000 2.469 242 D HA 0.175 4.824 4.640 0.015 0.000 0.251 242 D C -1.793 174.486 176.300 -0.035 0.000 1.173 242 D CA -2.233 51.736 54.000 -0.052 0.000 0.882 242 D CB 1.784 42.547 40.800 -0.063 0.000 1.129 242 D HN -0.193 nan 8.370 nan 0.000 0.549 243 P HA -0.132 nan 4.420 nan 0.000 0.222 243 P C 1.097 178.390 177.300 -0.011 0.000 1.147 243 P CA 0.669 63.759 63.100 -0.017 0.000 0.790 243 P CB 0.232 31.923 31.700 -0.015 0.000 0.780 244 S N -1.430 114.257 115.700 -0.023 0.000 2.481 244 S HA -0.072 4.407 4.470 0.015 0.000 0.231 244 S C 1.800 176.401 174.600 0.001 0.000 0.996 244 S CA 1.245 59.435 58.200 -0.017 0.000 0.942 244 S CB -1.663 61.516 63.200 -0.035 0.000 0.768 244 S HN 0.098 nan 8.310 nan 0.000 0.520 245 T N 3.252 117.806 114.554 0.001 0.000 2.652 245 T HA 0.021 4.379 4.350 0.015 0.000 0.267 245 T C 1.689 176.424 174.700 0.058 0.000 1.039 245 T CA 1.689 63.801 62.100 0.020 0.000 1.153 245 T CB -0.541 68.327 68.868 0.000 0.000 0.863 245 T HN 0.322 nan 8.240 nan 0.000 0.428 246 L N 0.529 121.784 121.223 0.053 0.000 2.109 246 L HA 0.043 4.392 4.340 0.015 0.000 0.207 246 L C 3.045 179.988 176.870 0.122 0.000 1.086 246 L CA 0.845 55.751 54.840 0.109 0.000 0.760 246 L CB -0.650 41.453 42.059 0.073 0.000 0.910 246 L HN 0.248 nan 8.230 nan 0.000 0.437 247 A N 0.326 123.176 122.820 0.051 0.000 1.883 247 A HA -0.210 4.118 4.320 0.015 0.000 0.217 247 A C 2.201 179.767 177.584 -0.030 0.000 1.186 247 A CA 1.650 53.692 52.037 0.008 0.000 0.624 247 A CB -0.796 18.200 19.000 -0.008 0.000 0.822 247 A HN 0.380 nan 8.150 nan 0.000 0.444 248 L N -1.942 119.277 121.223 -0.007 0.000 2.291 248 L HA -0.089 4.260 4.340 0.015 0.000 0.214 248 L C 2.370 179.238 176.870 -0.004 0.000 1.120 248 L CA 0.885 55.702 54.840 -0.038 0.000 0.799 248 L CB -0.391 41.674 42.059 0.011 0.000 0.925 248 L HN 0.539 nan 8.230 nan 0.000 0.446 249 F N 0.810 120.725 119.950 -0.059 0.000 2.206 249 F HA -0.015 4.520 4.527 0.014 0.000 0.298 249 F C 2.118 177.880 175.800 -0.065 0.000 1.090 249 F CA 1.256 59.229 58.000 -0.045 0.000 1.323 249 F CB -0.607 38.377 39.000 -0.026 0.000 1.028 249 F HN -0.057 nan 8.300 nan 0.000 0.492 250 G N -0.460 108.181 108.800 -0.265 0.000 2.414 250 G HA2 -0.273 3.696 3.960 0.015 0.000 0.215 250 G HA3 -0.273 3.696 3.960 0.015 0.000 0.215 250 G C 1.652 176.358 174.900 -0.323 0.000 1.188 250 G CA 1.524 46.426 45.100 -0.330 0.000 0.783 250 G HN 0.459 nan 8.290 nan 0.000 0.537 251 T N -1.035 113.320 114.554 -0.331 0.000 2.881 251 T HA 0.053 4.412 4.350 0.015 0.000 0.270 251 T C 2.385 176.848 174.700 -0.395 0.000 1.068 251 T CA 1.642 63.420 62.100 -0.535 0.000 1.131 251 T CB -0.498 67.761 68.868 -1.014 0.000 0.871 251 T HN 0.249 nan 8.240 nan 0.000 0.479 252 G N 0.722 109.335 108.800 -0.311 0.000 2.448 252 G HA2 -0.074 3.895 3.960 0.015 0.000 0.218 252 G HA3 -0.074 3.895 3.960 0.015 0.000 0.218 252 G C 1.623 176.382 174.900 -0.235 0.000 1.135 252 G CA 1.077 46.048 45.100 -0.214 0.000 0.784 252 G HN 0.533 nan 8.290 nan 0.000 0.543 253 T N 0.771 115.109 114.554 -0.360 0.000 2.857 253 T HA -0.058 4.300 4.350 0.015 0.000 0.266 253 T C 2.594 177.159 174.700 -0.224 0.000 1.048 253 T CA 1.006 62.907 62.100 -0.333 0.000 1.139 253 T CB -0.108 68.490 68.868 -0.451 0.000 0.874 253 T HN 0.065 nan 8.240 nan 0.000 0.455 254 V N 1.712 121.488 119.914 -0.230 0.000 2.295 254 V HA -0.208 3.921 4.120 0.015 0.000 0.246 254 V C 2.505 178.510 176.094 -0.148 0.000 1.049 254 V CA 1.705 63.860 62.300 -0.243 0.000 1.024 254 V CB -0.618 31.013 31.823 -0.320 0.000 0.648 254 V HN 0.474 nan 8.190 nan 0.000 0.447 255 M N -0.650 118.905 119.600 -0.075 0.000 2.080 255 M HA -0.183 4.306 4.480 0.015 0.000 0.260 255 M C 2.235 178.515 176.300 -0.033 0.000 1.068 255 M CA 1.698 56.987 55.300 -0.019 0.000 1.109 255 M CB -0.520 32.079 32.600 -0.002 0.000 1.342 255 M HN 0.236 nan 8.290 nan 0.000 0.405 256 V N 0.862 120.742 119.914 -0.057 0.000 2.469 256 V HA -0.271 3.858 4.120 0.015 0.000 0.251 256 V C 1.831 177.901 176.094 -0.039 0.000 1.064 256 V CA 1.610 63.886 62.300 -0.040 0.000 1.066 256 V CB -0.788 31.006 31.823 -0.048 0.000 0.667 256 V HN 0.503 nan 8.190 nan 0.000 0.461 257 N N -0.060 118.603 118.700 -0.063 0.000 2.494 257 N HA -0.027 4.721 4.740 0.015 0.000 0.182 257 N C 1.410 176.897 175.510 -0.037 0.000 1.076 257 N CA 0.445 53.462 53.050 -0.056 0.000 0.908 257 N CB 0.009 38.447 38.487 -0.083 0.000 0.967 257 N HN 0.337 nan 8.380 nan 0.000 0.449 258 R N 0.117 120.599 120.500 -0.030 0.000 2.388 258 R HA 0.155 4.504 4.340 0.015 0.000 0.247 258 R C 0.783 177.090 176.300 0.011 0.000 0.931 258 R CA -0.171 55.928 56.100 -0.003 0.000 1.082 258 R CB -0.271 30.035 30.300 0.011 0.000 1.135 258 R HN 0.198 nan 8.270 nan 0.000 0.525 259 G N 0.971 109.774 108.800 0.005 0.000 2.153 259 G HA2 -0.352 3.617 3.960 0.015 0.000 0.252 259 G HA3 -0.352 3.617 3.960 0.015 0.000 0.252 259 G C 0.972 175.884 174.900 0.021 0.000 0.994 259 G CA 0.858 45.966 45.100 0.013 0.000 0.698 259 G HN 0.436 nan 8.290 nan 0.000 0.521 260 S N -0.339 115.374 115.700 0.021 0.000 2.423 260 S HA 0.371 4.850 4.470 0.015 0.000 0.231 260 S C 2.208 176.828 174.600 0.033 0.000 1.014 260 S CA 1.405 59.624 58.200 0.031 0.000 0.965 260 S CB -0.115 63.105 63.200 0.033 0.000 0.785 260 S HN 2.591 nan 8.310 nan 0.000 0.495 261 G N 1.652 110.466 108.800 0.024 0.000 2.642 261 G HA2 -0.230 3.739 3.960 0.015 0.000 0.231 261 G HA3 -0.230 3.739 3.960 0.015 0.000 0.231 261 G C -0.486 174.434 174.900 0.032 0.000 1.338 261 G CA -0.284 44.832 45.100 0.028 0.000 0.883 261 G HN 1.032 nan 8.290 nan 0.000 0.570 262 Q N 0.971 120.795 119.800 0.039 0.000 2.349 262 Q HA 0.411 4.760 4.340 0.015 0.000 0.287 262 Q C 0.482 176.519 176.000 0.061 0.000 1.044 262 Q CA 0.702 56.535 55.803 0.049 0.000 0.918 262 Q CB 0.490 29.258 28.738 0.049 0.000 1.242 262 Q HN 1.024 nan 8.270 nan 0.000 0.405 263 N N 1.516 120.257 118.700 0.069 0.000 3.364 263 N HA 0.101 4.849 4.740 0.015 0.000 0.294 263 N C -1.113 174.463 175.510 0.110 0.000 1.562 263 N CA -0.387 52.712 53.050 0.082 0.000 0.862 263 N CB 0.631 39.147 38.487 0.048 0.000 1.691 263 N HN 0.660 nan 8.380 nan 0.000 0.572 264 D N -2.823 117.654 120.400 0.129 0.000 2.462 264 D HA 0.291 4.940 4.640 0.015 0.000 0.221 264 D C 1.077 177.445 176.300 0.113 0.000 1.173 264 D CA 0.393 54.497 54.000 0.175 0.000 0.831 264 D CB -0.246 40.724 40.800 0.284 0.000 1.001 264 D HN 0.990 nan 8.370 nan 0.000 0.499 265 G N -0.859 107.954 108.800 0.021 0.000 2.279 265 G HA2 -0.310 3.658 3.960 0.015 0.000 0.223 265 G HA3 -0.310 3.658 3.960 0.015 0.000 0.223 265 G C 0.802 175.581 174.900 -0.202 0.000 1.015 265 G CA 0.248 45.296 45.100 -0.087 0.000 0.621 265 G HN 0.370 nan 8.290 nan 0.000 0.506 266 V N -0.459 119.355 119.914 -0.167 0.000 3.165 266 V HA 0.383 4.512 4.120 0.015 0.000 0.231 266 V C 0.846 176.867 176.094 -0.123 0.000 1.365 266 V CA 1.039 63.195 62.300 -0.240 0.000 1.286 266 V CB 1.245 32.743 31.823 -0.541 0.000 1.081 266 V HN 0.328 nan 8.190 nan 0.000 0.477 267 V N 1.960 121.832 119.914 -0.071 0.000 2.513 267 V HA 0.608 4.737 4.120 0.015 0.000 0.299 267 V C 0.205 176.342 176.094 0.073 0.000 1.035 267 V CA -0.400 61.911 62.300 0.018 0.000 0.889 267 V CB 1.728 33.590 31.823 0.065 0.000 0.988 267 V HN 0.510 nan 8.190 nan 0.000 0.440 268 S N 3.704 119.447 115.700 0.072 0.000 2.669 268 S HA 0.369 4.848 4.470 0.015 0.000 0.270 268 S C 1.006 175.668 174.600 0.104 0.000 1.225 268 S CA -0.410 57.838 58.200 0.081 0.000 0.991 268 S CB 1.317 64.557 63.200 0.067 0.000 0.987 268 S HN 0.711 nan 8.310 nan 0.000 0.552 269 K N -0.251 120.208 120.400 0.099 0.000 1.991 269 K HA -0.126 4.203 4.320 0.015 0.000 0.212 269 K C 2.139 178.808 176.600 0.114 0.000 1.049 269 K CA 1.922 58.274 56.287 0.109 0.000 0.932 269 K CB -0.789 31.761 32.500 0.084 0.000 0.717 269 K HN 0.790 nan 8.250 nan 0.000 0.441 270 c N 0.286 118.943 118.600 0.096 0.000 2.411 270 c HA -0.069 4.510 4.570 0.015 0.000 0.279 270 c C 3.002 177.165 174.090 0.122 0.000 1.288 270 c CA 1.191 57.579 56.329 0.098 0.000 1.764 270 c CB -0.875 41.682 42.510 0.078 0.000 1.974 270 c HN 0.606 nan 8.230 nan 0.000 0.498 271 S N 0.261 116.036 115.700 0.124 0.000 2.436 271 S HA 0.075 4.554 4.470 0.015 0.000 0.228 271 S C 1.855 176.579 174.600 0.206 0.000 1.014 271 S CA 1.103 59.389 58.200 0.143 0.000 0.950 271 S CB -0.158 63.103 63.200 0.102 0.000 0.784 271 S HN 0.613 nan 8.310 nan 0.000 0.504 272 A N 0.883 123.826 122.820 0.205 0.000 2.178 272 A HA 0.398 4.727 4.320 0.015 0.000 0.211 272 A C 0.694 178.489 177.584 0.351 0.000 1.157 272 A CA -0.151 52.048 52.037 0.269 0.000 0.780 272 A CB -0.346 18.781 19.000 0.212 0.000 0.828 272 A HN 0.518 nan 8.150 nan 0.000 0.476 273 L N 0.252 121.633 121.223 0.263 0.000 2.513 273 L HA 0.210 4.559 4.340 0.015 0.000 0.272 273 L C -0.329 176.676 176.870 0.225 0.000 1.187 273 L CA 0.401 55.373 54.840 0.220 0.000 0.895 273 L CB -0.220 41.926 42.059 0.146 0.000 1.147 273 L HN 0.456 nan 8.230 nan 0.000 0.483 274 Y N 3.011 123.328 120.300 0.028 0.000 2.376 274 Y HA 0.470 5.029 4.550 0.015 0.000 0.321 274 Y C 0.402 176.300 175.900 -0.003 0.000 1.189 274 Y CA 0.110 58.157 58.100 -0.089 0.000 1.069 274 Y CB 1.156 39.437 38.460 -0.297 0.000 1.292 274 Y HN 0.768 nan 8.280 nan 0.000 0.430 275 G N 4.280 112.761 108.800 -0.533 0.000 2.611 275 G HA2 -0.362 3.607 3.960 0.015 0.000 0.301 275 G HA3 -0.362 3.607 3.960 0.015 0.000 0.301 275 G C -0.268 174.539 174.900 -0.155 0.000 1.233 275 G CA 0.440 45.267 45.100 -0.456 0.000 0.993 275 G HN 0.940 nan 8.290 nan 0.000 0.553 276 Q N 0.221 119.958 119.800 -0.105 0.000 2.361 276 Q HA 0.479 4.828 4.340 0.015 0.000 0.250 276 Q C -0.043 176.070 176.000 0.188 0.000 1.023 276 Q CA -0.578 55.247 55.803 0.037 0.000 0.915 276 Q CB 0.691 29.454 28.738 0.042 0.000 1.238 276 Q HN 0.512 nan 8.270 nan 0.000 0.451 277 V N 7.216 127.225 119.914 0.159 0.000 2.397 277 V HA -0.025 4.103 4.120 0.015 0.000 0.262 277 V C 1.293 177.510 176.094 0.206 0.000 1.047 277 V CA 0.247 62.671 62.300 0.207 0.000 1.003 277 V CB 0.479 32.392 31.823 0.150 0.000 1.037 277 V HN 0.914 nan 8.190 nan 0.000 0.480 278 L N 3.312 124.708 121.223 0.288 0.000 2.156 278 L HA 0.106 4.455 4.340 0.015 0.000 0.208 278 L C 1.029 177.936 176.870 0.062 0.000 1.095 278 L CA 1.159 56.121 54.840 0.204 0.000 0.770 278 L CB 0.084 42.291 42.059 0.246 0.000 0.914 278 L HN 0.754 nan 8.230 nan 0.000 0.439 279 S N -1.920 113.822 115.700 0.070 0.000 2.678 279 S HA 0.209 4.687 4.470 0.015 0.000 0.290 279 S C -0.040 174.513 174.600 -0.080 0.000 1.047 279 S CA -0.119 57.983 58.200 -0.164 0.000 0.851 279 S CB 1.031 63.856 63.200 -0.624 0.000 1.058 279 S HN 0.149 nan 8.310 nan 0.000 0.451 280 T N 0.013 114.488 114.554 -0.131 0.000 3.170 280 T HA 0.311 4.670 4.350 0.015 0.000 0.288 280 T C 0.773 175.402 174.700 -0.119 0.000 0.992 280 T CA 0.152 62.237 62.100 -0.025 0.000 0.909 280 T CB 0.221 69.113 68.868 0.041 0.000 1.133 280 T HN 0.325 nan 8.240 nan 0.000 0.530 281 S N 0.683 116.192 115.700 -0.319 0.000 2.556 281 S HA 0.274 4.753 4.470 0.015 0.000 0.216 281 S C -0.228 174.170 174.600 -0.336 0.000 0.970 281 S CA -0.525 57.500 58.200 -0.292 0.000 0.912 281 S CB -0.328 62.696 63.200 -0.293 0.000 0.790 281 S HN 0.544 nan 8.310 nan 0.000 0.504 282 Y N 3.067 123.172 120.300 -0.325 0.000 2.632 282 Y HA 0.101 4.659 4.550 0.012 0.000 0.329 282 Y C 0.978 176.603 175.900 -0.458 0.000 1.174 282 Y CA -0.597 57.092 58.100 -0.685 0.000 1.469 282 Y CB 0.004 37.687 38.460 -1.295 0.000 1.242 282 Y HN -0.031 nan 8.280 nan 0.000 0.540 283 K N 4.521 124.770 120.400 -0.252 0.000 2.480 283 K HA 0.076 4.404 4.320 0.015 0.000 0.241 283 K C -1.160 175.533 176.600 0.154 0.000 1.261 283 K CA -0.108 56.161 56.287 -0.029 0.000 1.193 283 K CB -0.029 32.471 32.500 -0.000 0.000 1.598 283 K HN 0.443 nan 8.250 nan 0.000 0.278 284 W N 1.385 122.766 121.300 0.136 0.000 2.844 284 W HA 0.195 4.863 4.660 0.014 0.000 0.340 284 W C 0.211 176.793 176.519 0.104 0.000 1.093 284 W CA -1.746 55.659 57.345 0.100 0.000 1.212 284 W CB 0.711 30.231 29.460 0.101 0.000 1.422 284 W HN 0.297 nan 8.180 nan 0.000 0.515 285 N N -0.683 118.197 118.700 0.301 0.000 2.476 285 N HA 0.114 4.863 4.740 0.015 0.000 0.276 285 N C 0.794 176.426 175.510 0.204 0.000 1.204 285 N CA -0.225 52.954 53.050 0.215 0.000 0.974 285 N CB 0.373 38.944 38.487 0.140 0.000 1.204 285 N HN 0.439 nan 8.380 nan 0.000 0.543 286 H N -0.384 118.744 119.070 0.097 0.000 2.394 286 H HA -0.039 4.526 4.556 0.015 0.000 0.297 286 H C 1.161 176.521 175.328 0.053 0.000 1.113 286 H CA 2.008 58.121 56.048 0.109 0.000 1.277 286 H CB 0.031 29.831 29.762 0.063 0.000 1.370 286 H HN 0.522 nan 8.280 nan 0.000 0.506 287 L N -0.518 120.688 121.223 -0.028 0.000 2.446 287 L HA -0.029 4.320 4.340 0.015 0.000 0.219 287 L C 1.442 178.121 176.870 -0.319 0.000 1.116 287 L CA 0.363 55.078 54.840 -0.208 0.000 0.844 287 L CB -0.027 41.944 42.059 -0.147 0.000 0.970 287 L HN 0.250 nan 8.230 nan 0.000 0.457 288 D N 0.625 120.866 120.400 -0.266 0.000 2.183 288 D HA -0.153 4.496 4.640 0.015 0.000 0.203 288 D C 1.867 177.705 176.300 -0.770 0.000 0.969 288 D CA 0.903 54.648 54.000 -0.425 0.000 0.842 288 D CB 0.137 40.748 40.800 -0.315 0.000 0.957 288 D HN 0.360 nan 8.370 nan 0.000 0.484 289 E N 0.333 120.137 120.200 -0.660 0.000 2.171 289 E HA -0.146 4.213 4.350 0.015 0.000 0.197 289 E C 1.682 177.883 176.600 -0.666 0.000 0.997 289 E CA 0.751 56.733 56.400 -0.697 0.000 0.810 289 E CB -0.084 29.438 29.700 -0.298 0.000 0.738 289 E HN 0.493 nan 8.360 nan 0.000 0.467 290 I N -2.563 117.566 120.570 -0.735 0.000 3.877 290 I HA 0.319 4.498 4.170 0.015 0.000 0.332 290 I C 0.031 175.924 176.117 -0.373 0.000 1.525 290 I CA -0.499 60.423 61.300 -0.629 0.000 1.146 290 I CB 0.189 37.527 38.000 -1.103 0.000 1.137 290 I HN -0.124 nan 8.210 nan 0.000 0.424 291 N N 2.129 120.613 118.700 -0.361 0.000 2.754 291 N HA -0.185 4.563 4.740 0.015 0.000 0.248 291 N C -0.590 174.815 175.510 -0.176 0.000 1.093 291 N CA 0.879 53.806 53.050 -0.206 0.000 0.699 291 N CB -0.484 37.982 38.487 -0.034 0.000 1.016 291 N HN 0.628 nan 8.380 nan 0.000 0.552 292 Q N -0.065 119.565 119.800 -0.282 0.000 2.297 292 Q HA 0.493 4.842 4.340 0.015 0.000 0.268 292 Q C 0.136 175.995 176.000 -0.236 0.000 1.045 292 Q CA -0.725 54.901 55.803 -0.295 0.000 0.861 292 Q CB 1.383 29.921 28.738 -0.333 0.000 1.344 292 Q HN 0.314 nan 8.270 nan 0.000 0.452 293 L N 1.923 123.015 121.223 -0.218 0.000 2.312 293 L HA 0.287 4.636 4.340 0.015 0.000 0.281 293 L C 0.735 177.377 176.870 -0.381 0.000 1.070 293 L CA -0.408 54.266 54.840 -0.276 0.000 0.805 293 L CB 0.343 42.286 42.059 -0.194 0.000 1.174 293 L HN 0.618 nan 8.230 nan 0.000 0.434 294 L N 4.219 125.027 121.223 -0.691 0.000 3.781 294 L HA -0.303 4.046 4.340 0.015 0.000 0.426 294 L C 1.166 177.647 176.870 -0.648 0.000 1.197 294 L CA 0.637 54.825 54.840 -1.088 0.000 0.907 294 L CB -1.991 39.748 42.059 -0.533 0.000 1.812 294 L HN 1.173 nan 8.230 nan 0.000 0.956 295 G N -1.799 106.753 108.800 -0.414 0.000 2.162 295 G HA2 -0.284 3.685 3.960 0.015 0.000 0.260 295 G HA3 -0.284 3.685 3.960 0.015 0.000 0.260 295 G C 0.205 175.063 174.900 -0.071 0.000 0.976 295 G CA 0.119 45.192 45.100 -0.045 0.000 0.655 295 G HN 0.340 nan 8.290 nan 0.000 0.533 296 V N 1.226 121.067 119.914 -0.122 0.000 2.530 296 V HA 0.661 4.789 4.120 0.015 0.000 0.282 296 V C 0.779 176.832 176.094 -0.070 0.000 1.048 296 V CA 0.032 62.283 62.300 -0.080 0.000 0.997 296 V CB 1.021 32.794 31.823 -0.083 0.000 0.987 296 V HN 0.528 nan 8.190 nan 0.000 0.477 297 R N 2.720 123.200 120.500 -0.033 0.000 2.799 297 R HA 0.639 4.988 4.340 0.015 0.000 0.270 297 R C 0.056 176.368 176.300 0.021 0.000 1.010 297 R CA -0.814 55.282 56.100 -0.006 0.000 0.916 297 R CB 1.538 31.845 30.300 0.011 0.000 1.228 297 R HN 0.791 nan 8.270 nan 0.000 0.469 298 G N -0.183 108.645 108.800 0.046 0.000 2.636 298 G HA2 0.304 4.273 3.960 0.015 0.000 0.246 298 G HA3 0.304 4.273 3.960 0.015 0.000 0.246 298 G C 0.843 175.773 174.900 0.049 0.000 1.216 298 G CA 0.066 45.190 45.100 0.040 0.000 0.854 298 G HN 0.658 nan 8.290 nan 0.000 0.572 299 A N 0.799 123.637 122.820 0.030 0.000 2.070 299 A HA -0.080 4.249 4.320 0.015 0.000 0.220 299 A C 1.966 179.574 177.584 0.040 0.000 1.159 299 A CA 1.452 53.507 52.037 0.029 0.000 0.656 299 A CB -0.160 18.848 19.000 0.013 0.000 0.800 299 A HN 0.533 nan 8.150 nan 0.000 0.453 300 N N -0.148 118.580 118.700 0.046 0.000 2.280 300 N HA 0.233 4.982 4.740 0.015 0.000 0.192 300 N C 0.319 175.875 175.510 0.076 0.000 1.109 300 N CA 0.709 53.786 53.050 0.046 0.000 0.855 300 N CB -0.014 38.491 38.487 0.029 0.000 0.974 300 N HN 0.418 nan 8.380 nan 0.000 0.482 301 A N 0.862 123.762 122.820 0.132 0.000 2.363 301 A HA 0.322 4.651 4.320 0.015 0.000 0.270 301 A C 0.284 178.036 177.584 0.280 0.000 1.121 301 A CA -0.364 51.825 52.037 0.253 0.000 0.800 301 A CB 0.515 19.745 19.000 0.384 0.000 1.052 301 A HN 0.077 nan 8.150 nan 0.000 0.493 302 E N 0.747 121.136 120.200 0.316 0.000 2.410 302 E HA 0.216 4.575 4.350 0.015 0.000 0.255 302 E C -0.357 176.514 176.600 0.453 0.000 1.194 302 E CA -0.053 56.516 56.400 0.281 0.000 0.955 302 E CB 0.471 30.227 29.700 0.094 0.000 0.988 302 E HN 0.600 nan 8.360 nan 0.000 0.461 303 D N 1.538 122.090 120.400 0.252 0.000 2.336 303 D HA 0.061 4.709 4.640 0.015 0.000 0.249 303 D C -1.687 174.707 176.300 0.158 0.000 1.213 303 D CA -2.171 51.922 54.000 0.156 0.000 0.870 303 D CB 0.917 41.767 40.800 0.084 0.000 1.076 303 D HN 0.095 nan 8.370 nan 0.000 0.483 304 P HA -0.146 nan 4.420 nan 0.000 0.217 304 P C 1.519 178.795 177.300 -0.041 0.000 1.151 304 P CA 0.453 63.414 63.100 -0.233 0.000 0.828 304 P CB 0.412 31.723 31.700 -0.649 0.000 0.788 305 V N 0.981 120.886 119.914 -0.015 0.000 2.407 305 V HA -0.220 3.909 4.120 0.015 0.000 0.248 305 V C 2.899 179.027 176.094 0.056 0.000 1.055 305 V CA 2.203 64.522 62.300 0.032 0.000 1.049 305 V CB -1.715 30.119 31.823 0.018 0.000 0.662 305 V HN 0.117 nan 8.190 nan 0.000 0.455 306 A N -0.313 122.537 122.820 0.050 0.000 1.930 306 A HA -0.119 4.210 4.320 0.015 0.000 0.217 306 A C 2.378 180.000 177.584 0.063 0.000 1.175 306 A CA 1.845 53.916 52.037 0.057 0.000 0.627 306 A CB -0.562 18.466 19.000 0.046 0.000 0.815 306 A HN 0.335 nan 8.150 nan 0.000 0.443 307 V N 0.201 120.136 119.914 0.035 0.000 2.358 307 V HA -0.245 3.884 4.120 0.015 0.000 0.246 307 V C 2.397 178.488 176.094 -0.004 0.000 1.047 307 V CA 1.981 64.243 62.300 -0.062 0.000 1.035 307 V CB -0.638 31.064 31.823 -0.202 0.000 0.658 307 V HN 0.566 nan 8.190 nan 0.000 0.452 308 I N -0.401 120.254 120.570 0.142 0.000 2.315 308 I HA -0.209 3.970 4.170 0.015 0.000 0.248 308 I C 2.738 178.984 176.117 0.215 0.000 1.117 308 I CA 1.484 62.957 61.300 0.289 0.000 1.404 308 I CB -0.416 37.758 38.000 0.290 0.000 1.071 308 I HN 0.214 nan 8.210 nan 0.000 0.419 309 R N 0.660 121.257 120.500 0.161 0.000 2.075 309 R HA -0.149 4.200 4.340 0.015 0.000 0.232 309 R C 2.187 178.610 176.300 0.205 0.000 1.126 309 R CA 1.969 58.178 56.100 0.182 0.000 0.963 309 R CB -0.294 30.126 30.300 0.199 0.000 0.858 309 R HN 0.225 nan 8.270 nan 0.000 0.435 310 T N 0.013 114.686 114.554 0.198 0.000 2.833 310 T HA -0.156 4.202 4.350 0.015 0.000 0.269 310 T C 1.524 176.257 174.700 0.055 0.000 1.054 310 T CA 1.221 63.415 62.100 0.158 0.000 1.135 310 T CB -0.333 68.608 68.868 0.123 0.000 0.869 310 T HN 0.447 nan 8.240 nan 0.000 0.466 311 H N 0.520 119.582 119.070 -0.013 0.000 2.395 311 H HA 0.118 4.682 4.556 0.012 0.000 0.299 311 H C 2.418 177.718 175.328 -0.046 0.000 1.070 311 H CA 1.056 57.093 56.048 -0.019 0.000 1.356 311 H CB 0.018 29.868 29.762 0.147 0.000 1.401 311 H HN 0.363 nan 8.280 nan 0.000 0.524 312 A N 0.961 123.721 122.820 -0.099 0.000 1.972 312 A HA -0.228 4.101 4.320 0.015 0.000 0.219 312 A C 2.180 179.603 177.584 -0.269 0.000 1.169 312 A CA 1.794 53.726 52.037 -0.175 0.000 0.635 312 A CB -0.628 18.327 19.000 -0.074 0.000 0.810 312 A HN 0.562 nan 8.150 nan 0.000 0.446 313 N N -0.424 118.060 118.700 -0.359 0.000 2.216 313 N HA -0.146 4.603 4.740 0.015 0.000 0.183 313 N C 1.863 177.195 175.510 -0.296 0.000 1.017 313 N CA 1.389 54.142 53.050 -0.495 0.000 0.861 313 N CB -0.289 37.640 38.487 -0.930 0.000 0.986 313 N HN 0.504 nan 8.380 nan 0.000 0.428 314 R N 0.213 120.563 120.500 -0.250 0.000 2.091 314 R HA -0.074 4.275 4.340 0.015 0.000 0.238 314 R C 1.932 178.115 176.300 -0.195 0.000 1.136 314 R CA 1.306 57.292 56.100 -0.190 0.000 0.959 314 R CB -0.327 29.861 30.300 -0.187 0.000 0.856 314 R HN 0.288 nan 8.270 nan 0.000 0.437 315 L N 0.791 121.835 121.223 -0.298 0.000 2.046 315 L HA -0.184 4.165 4.340 0.015 0.000 0.208 315 L C 2.772 179.589 176.870 -0.087 0.000 1.077 315 L CA 1.711 56.450 54.840 -0.169 0.000 0.747 315 L CB -0.553 41.389 42.059 -0.195 0.000 0.896 315 L HN 0.272 nan 8.230 nan 0.000 0.432 316 K N 0.883 121.204 120.400 -0.133 0.000 2.044 316 K HA -0.198 4.130 4.320 0.015 0.000 0.210 316 K C 2.047 178.601 176.600 -0.077 0.000 1.049 316 K CA 1.529 57.750 56.287 -0.111 0.000 0.927 316 K CB -0.154 32.253 32.500 -0.155 0.000 0.713 316 K HN 0.259 nan 8.250 nan 0.000 0.443 317 L N 0.089 121.265 121.223 -0.079 0.000 2.362 317 L HA -0.052 4.297 4.340 0.015 0.000 0.219 317 L C 2.356 179.224 176.870 -0.004 0.000 1.134 317 L CA 0.738 55.554 54.840 -0.040 0.000 0.807 317 L CB -0.392 41.644 42.059 -0.038 0.000 0.927 317 L HN 0.276 nan 8.230 nan 0.000 0.447 318 A N -0.292 122.535 122.820 0.011 0.000 2.132 318 A HA 0.316 4.645 4.320 0.015 0.000 0.213 318 A C 1.801 179.418 177.584 0.056 0.000 1.154 318 A CA 0.890 52.962 52.037 0.059 0.000 0.753 318 A CB -0.100 18.972 19.000 0.119 0.000 0.826 318 A HN 0.491 nan 8.150 nan 0.000 0.469 319 G N -1.526 107.290 108.800 0.027 0.000 2.163 319 G HA2 -0.079 3.889 3.960 0.015 0.000 0.213 319 G HA3 -0.079 3.889 3.960 0.015 0.000 0.213 319 G C 0.335 175.257 174.900 0.038 0.000 0.991 319 G CA 0.471 45.583 45.100 0.021 0.000 0.653 319 G HN 1.607 nan 8.290 nan 0.000 0.518 320 V N 0.000 119.956 119.914 0.071 0.000 2.409 320 V HA 0.000 4.129 4.120 0.015 0.000 0.244 320 V CA 0.000 62.406 62.300 0.177 0.000 1.235 320 V CB 0.000 31.991 31.823 0.280 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556