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 1gco_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKDLEGKVV VITGSSTGLG KSMAIRFATE KAKVVVNYRS KEDEANSVLE DATA SEQUENCE EIKKVGGEAI AVKGDVTVES DVINLVQSAI KEFGKLDVMI NNAGLENPVS DATA SEQUENCE SHEMSLSDWN KVIDTNLTGA FLGSREAIKY FVENDIKGTV INMSSVHEKI DATA SEQUENCE PWPLFVHYAA SKGGMKLMTE TLALEYAPKG IRVNNIGPGA INTPINAEKF DATA SEQUENCE ADPEQRADVE SMIPMGYIGE PEEIAAVAAW LASSEASYVT GITLFADGGM DATA SEQUENCE TQYPSFQAGR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.032 176.300 -0.447 0.000 1.140 1 M CA 0.000 55.072 55.300 -0.381 0.000 0.988 1 M CB 0.000 32.229 32.600 -0.618 0.000 1.302 2 Y N 2.542 122.846 120.300 0.008 0.000 2.593 2 Y HA 0.388 4.937 4.550 -0.001 0.000 0.331 2 Y C 0.816 176.720 175.900 0.006 0.000 0.986 2 Y CA -0.578 57.529 58.100 0.011 0.000 1.262 2 Y CB 0.673 39.137 38.460 0.006 0.000 1.098 2 Y HN 0.092 nan 8.280 nan 0.000 0.506 3 K N 1.091 121.554 120.400 0.104 0.000 2.160 3 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 3 K C 1.363 178.003 176.600 0.067 0.000 1.047 3 K CA 1.770 58.095 56.287 0.064 0.000 0.930 3 K CB 0.021 32.544 32.500 0.038 0.000 0.720 3 K HN 0.764 nan 8.250 nan 0.000 0.450 4 D N 0.947 121.395 120.400 0.080 0.000 2.348 4 D HA -0.161 4.478 4.640 -0.001 0.000 0.216 4 D C 1.616 177.944 176.300 0.047 0.000 0.970 4 D CA 0.738 54.766 54.000 0.046 0.000 0.889 4 D CB -0.150 40.663 40.800 0.022 0.000 0.912 4 D HN 0.248 nan 8.370 nan 0.000 0.524 5 L N 0.280 121.556 121.223 0.088 0.000 2.492 5 L HA 0.057 4.396 4.340 -0.001 0.000 0.223 5 L C 1.351 178.264 176.870 0.072 0.000 1.132 5 L CA 0.023 54.923 54.840 0.100 0.000 0.850 5 L CB -0.351 41.813 42.059 0.176 0.000 0.966 5 L HN -0.001 nan 8.230 nan 0.000 0.454 6 E N 0.548 120.780 120.200 0.053 0.000 2.417 6 E HA 0.108 4.457 4.350 -0.001 0.000 0.261 6 E C 1.122 177.727 176.600 0.007 0.000 1.000 6 E CA 0.752 57.169 56.400 0.029 0.000 0.919 6 E CB 0.339 30.053 29.700 0.023 0.000 0.955 6 E HN 0.313 nan 8.360 nan 0.000 0.455 7 G N 4.115 112.906 108.800 -0.016 0.000 2.199 7 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.254 7 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.254 7 G C 0.082 174.950 174.900 -0.054 0.000 0.982 7 G CA 0.169 45.247 45.100 -0.037 0.000 0.632 7 G HN 0.486 nan 8.290 nan 0.000 0.529 8 K N 0.554 120.930 120.400 -0.040 0.000 2.295 8 K HA 0.483 4.802 4.320 -0.001 0.000 0.270 8 K C 0.393 176.927 176.600 -0.111 0.000 1.011 8 K CA -0.265 55.993 56.287 -0.047 0.000 0.953 8 K CB 1.794 34.282 32.500 -0.020 0.000 0.956 8 K HN 0.139 nan 8.250 nan 0.000 0.477 9 V N 3.414 123.267 119.914 -0.102 0.000 2.383 9 V HA 0.199 4.318 4.120 -0.001 0.000 0.275 9 V C -0.068 175.943 176.094 -0.138 0.000 1.036 9 V CA -0.793 61.415 62.300 -0.153 0.000 0.889 9 V CB 1.511 33.303 31.823 -0.053 0.000 0.985 9 V HN 0.361 nan 8.190 nan 0.000 0.459 10 V N 5.954 125.743 119.914 -0.208 0.000 2.448 10 V HA 0.483 4.603 4.120 -0.001 0.000 0.295 10 V C -0.187 175.793 176.094 -0.191 0.000 1.025 10 V CA -0.621 61.511 62.300 -0.280 0.000 0.859 10 V CB 1.990 33.462 31.823 -0.584 0.000 0.988 10 V HN 0.576 nan 8.190 nan 0.000 0.431 11 V N 6.454 126.277 119.914 -0.153 0.000 2.435 11 V HA 0.556 4.675 4.120 -0.001 0.000 0.290 11 V C -0.283 175.746 176.094 -0.108 0.000 1.030 11 V CA -0.363 61.878 62.300 -0.099 0.000 0.881 11 V CB 1.743 33.513 31.823 -0.089 0.000 0.983 11 V HN 0.705 nan 8.190 nan 0.000 0.445 12 I N 4.161 124.689 120.570 -0.070 0.000 2.439 12 I HA 0.354 4.524 4.170 -0.001 0.000 0.285 12 I C 0.433 176.537 176.117 -0.021 0.000 1.021 12 I CA -0.454 60.820 61.300 -0.044 0.000 1.091 12 I CB 2.316 40.307 38.000 -0.015 0.000 1.242 12 I HN 0.685 nan 8.210 nan 0.000 0.439 13 T N 1.424 115.963 114.554 -0.025 0.000 2.913 13 T HA 0.432 4.781 4.350 -0.001 0.000 0.297 13 T C 1.082 175.785 174.700 0.005 0.000 1.029 13 T CA 0.153 62.240 62.100 -0.022 0.000 1.104 13 T CB 1.425 70.272 68.868 -0.034 0.000 0.964 13 T HN 1.090 nan 8.240 nan 0.000 0.532 14 G N 1.766 110.573 108.800 0.011 0.000 2.366 14 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.299 14 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.299 14 G C 0.465 175.395 174.900 0.050 0.000 1.020 14 G CA 0.281 45.401 45.100 0.034 0.000 1.026 14 G HN 1.626 nan 8.290 nan 0.000 0.512 15 S N -1.112 114.623 115.700 0.057 0.000 2.582 15 S HA 0.371 4.841 4.470 -0.001 0.000 0.234 15 S C 1.834 176.482 174.600 0.078 0.000 0.961 15 S CA 0.739 58.979 58.200 0.067 0.000 0.953 15 S CB 0.616 63.853 63.200 0.062 0.000 0.800 15 S HN 1.319 nan 8.310 nan 0.000 0.471 16 S N 1.007 116.759 115.700 0.086 0.000 2.528 16 S HA 0.163 4.633 4.470 -0.001 0.000 0.219 16 S C 0.850 175.485 174.600 0.057 0.000 0.985 16 S CA 0.358 58.606 58.200 0.080 0.000 0.914 16 S CB -0.391 62.869 63.200 0.100 0.000 0.776 16 S HN 0.742 nan 8.310 nan 0.000 0.526 17 T N -3.793 110.795 114.554 0.056 0.000 2.787 17 T HA 0.678 5.027 4.350 -0.001 0.000 0.297 17 T C 0.829 175.560 174.700 0.050 0.000 1.221 17 T CA -0.152 61.977 62.100 0.047 0.000 1.006 17 T CB 0.901 69.793 68.868 0.040 0.000 1.328 17 T HN 1.088 nan 8.240 nan 0.000 0.509 18 G N 0.704 109.532 108.800 0.046 0.000 2.661 18 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.327 18 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.327 18 G C 0.977 175.913 174.900 0.060 0.000 1.320 18 G CA 0.713 45.843 45.100 0.050 0.000 0.997 18 G HN 1.139 nan 8.290 nan 0.000 0.543 19 L N 1.245 122.506 121.223 0.064 0.000 2.079 19 L HA -0.013 4.327 4.340 -0.001 0.000 0.210 19 L C 3.331 180.250 176.870 0.081 0.000 1.081 19 L CA 1.870 56.753 54.840 0.072 0.000 0.752 19 L CB -1.106 40.996 42.059 0.073 0.000 0.896 19 L HN 0.734 nan 8.230 nan 0.000 0.433 20 G N 0.151 108.996 108.800 0.075 0.000 2.440 20 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.218 20 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.218 20 G C 1.692 176.645 174.900 0.088 0.000 1.154 20 G CA 0.945 46.093 45.100 0.079 0.000 0.767 20 G HN 0.319 nan 8.290 nan 0.000 0.552 21 K N 0.319 120.765 120.400 0.077 0.000 2.026 21 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 21 K C 2.689 179.338 176.600 0.081 0.000 1.048 21 K CA 1.559 57.891 56.287 0.075 0.000 0.929 21 K CB -0.261 32.276 32.500 0.061 0.000 0.713 21 K HN 0.261 nan 8.250 nan 0.000 0.439 22 S N 0.893 116.639 115.700 0.077 0.000 2.382 22 S HA -0.117 4.353 4.470 -0.001 0.000 0.228 22 S C 1.871 176.525 174.600 0.091 0.000 1.027 22 S CA 1.545 59.788 58.200 0.073 0.000 0.991 22 S CB -0.144 63.094 63.200 0.065 0.000 0.823 22 S HN 0.330 nan 8.310 nan 0.000 0.469 23 M N 0.887 120.565 119.600 0.129 0.000 2.175 23 M HA -0.054 4.426 4.480 -0.001 0.000 0.264 23 M C 2.517 179.007 176.300 0.317 0.000 1.063 23 M CA 1.256 56.686 55.300 0.215 0.000 1.119 23 M CB -0.562 32.207 32.600 0.282 0.000 1.377 23 M HN 0.393 nan 8.290 nan 0.000 0.415 24 A N 0.902 123.852 122.820 0.217 0.000 1.883 24 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 24 A C 2.047 179.733 177.584 0.171 0.000 1.186 24 A CA 1.536 53.687 52.037 0.190 0.000 0.624 24 A CB -0.895 18.175 19.000 0.116 0.000 0.822 24 A HN 0.459 nan 8.150 nan 0.000 0.444 25 I N -1.179 119.463 120.570 0.119 0.000 2.252 25 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 25 I C 2.667 178.825 176.117 0.068 0.000 1.102 25 I CA 1.615 62.965 61.300 0.082 0.000 1.385 25 I CB -0.271 37.764 38.000 0.058 0.000 1.064 25 I HN 0.288 nan 8.210 nan 0.000 0.414 26 R N 1.382 121.911 120.500 0.048 0.000 2.073 26 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 26 R C 2.042 178.303 176.300 -0.066 0.000 1.134 26 R CA 1.880 57.955 56.100 -0.042 0.000 0.952 26 R CB -0.981 29.244 30.300 -0.126 0.000 0.850 26 R HN 0.199 nan 8.270 nan 0.000 0.433 27 F N 0.261 120.236 119.950 0.040 0.000 2.216 27 F HA -0.033 4.494 4.527 -0.001 0.000 0.300 27 F C 2.352 178.158 175.800 0.010 0.000 1.085 27 F CA 1.218 59.235 58.000 0.028 0.000 1.326 27 F CB -0.444 38.562 39.000 0.010 0.000 1.027 27 F HN 0.209 nan 8.300 nan 0.000 0.497 28 A N -0.572 122.352 122.820 0.174 0.000 1.933 28 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 28 A C 2.181 179.800 177.584 0.059 0.000 1.175 28 A CA 2.155 54.247 52.037 0.092 0.000 0.628 28 A CB -1.230 17.813 19.000 0.073 0.000 0.814 28 A HN 0.313 nan 8.150 nan 0.000 0.444 29 T N 0.195 114.777 114.554 0.045 0.000 2.915 29 T HA -0.061 4.288 4.350 -0.001 0.000 0.269 29 T C 1.286 175.997 174.700 0.018 0.000 1.071 29 T CA 1.289 63.400 62.100 0.020 0.000 1.132 29 T CB -0.141 68.728 68.868 0.002 0.000 0.878 29 T HN 0.447 nan 8.240 nan 0.000 0.479 30 E N 0.976 121.198 120.200 0.036 0.000 2.476 30 E HA 0.089 4.439 4.350 -0.001 0.000 0.191 30 E C 0.495 177.133 176.600 0.064 0.000 1.064 30 E CA 0.084 56.516 56.400 0.053 0.000 0.866 30 E CB -0.003 29.747 29.700 0.084 0.000 0.952 30 E HN 0.513 nan 8.360 nan 0.000 0.492 31 K N -0.876 119.553 120.400 0.049 0.000 3.230 31 K HA -0.176 4.144 4.320 -0.001 0.000 0.285 31 K C 0.100 176.711 176.600 0.018 0.000 1.196 31 K CA 0.582 56.886 56.287 0.028 0.000 0.838 31 K CB -1.845 30.666 32.500 0.020 0.000 1.262 31 K HN 0.187 nan 8.250 nan 0.000 0.492 32 A N 1.373 124.222 122.820 0.048 0.000 2.286 32 A HA 0.448 4.767 4.320 -0.001 0.000 0.286 32 A C 0.003 177.525 177.584 -0.104 0.000 1.097 32 A CA -0.386 51.653 52.037 0.004 0.000 0.821 32 A CB 0.529 19.596 19.000 0.112 0.000 1.076 32 A HN 0.206 nan 8.150 nan 0.000 0.490 33 K N 0.721 120.958 120.400 -0.272 0.000 2.227 33 K HA 0.504 4.823 4.320 -0.001 0.000 0.280 33 K C -1.165 175.170 176.600 -0.442 0.000 1.041 33 K CA -0.329 55.622 56.287 -0.560 0.000 0.905 33 K CB 1.486 33.268 32.500 -1.197 0.000 1.068 33 K HN 0.378 nan 8.250 nan 0.000 0.470 34 V N 3.115 122.883 119.914 -0.242 0.000 2.581 34 V HA 0.290 4.409 4.120 -0.001 0.000 0.303 34 V C -0.285 175.858 176.094 0.083 0.000 1.041 34 V CA -1.014 61.243 62.300 -0.072 0.000 0.907 34 V CB 1.923 33.748 31.823 0.005 0.000 0.994 34 V HN 0.431 nan 8.190 nan 0.000 0.442 35 V N 5.171 125.132 119.914 0.078 0.000 2.313 35 V HA 0.351 4.470 4.120 -0.001 0.000 0.278 35 V C 0.035 176.164 176.094 0.058 0.000 1.017 35 V CA -0.457 61.915 62.300 0.121 0.000 0.823 35 V CB 1.534 33.416 31.823 0.098 0.000 1.010 35 V HN 0.637 nan 8.190 nan 0.000 0.443 36 V N 5.143 125.106 119.914 0.083 0.000 2.686 36 V HA 0.378 4.497 4.120 -0.001 0.000 0.295 36 V C 0.299 176.438 176.094 0.075 0.000 1.057 36 V CA -0.409 61.940 62.300 0.083 0.000 1.012 36 V CB 1.693 33.583 31.823 0.112 0.000 1.006 36 V HN 0.942 nan 8.190 nan 0.000 0.477 37 N N 2.536 121.273 118.700 0.061 0.000 2.296 37 N HA 0.451 5.190 4.740 -0.001 0.000 0.294 37 N C -1.765 173.787 175.510 0.070 0.000 1.033 37 N CA -0.416 52.632 53.050 -0.004 0.000 0.839 37 N CB 2.400 40.855 38.487 -0.053 0.000 1.395 37 N HN 0.683 nan 8.380 nan 0.000 0.479 38 Y N 0.863 121.162 120.300 -0.001 0.000 2.499 38 Y HA 0.488 5.036 4.550 -0.003 0.000 0.347 38 Y C 1.007 176.905 175.900 -0.002 0.000 0.987 38 Y CA -1.107 56.994 58.100 0.002 0.000 1.044 38 Y CB 1.363 39.825 38.460 0.004 0.000 1.245 38 Y HN 0.467 nan 8.280 nan 0.000 0.461 39 R N 0.832 121.398 120.500 0.110 0.000 2.066 39 R HA -0.005 4.334 4.340 -0.001 0.000 0.224 39 R C 0.803 177.165 176.300 0.103 0.000 1.122 39 R CA 1.994 58.115 56.100 0.036 0.000 0.974 39 R CB 0.041 30.366 30.300 0.042 0.000 0.871 39 R HN 0.992 nan 8.270 nan 0.000 0.435 40 S N -1.538 114.293 115.700 0.218 0.000 3.364 40 S HA 0.175 4.645 4.470 -0.001 0.000 0.257 40 S C -0.003 174.717 174.600 0.199 0.000 1.098 40 S CA -0.600 57.723 58.200 0.206 0.000 0.888 40 S CB 0.274 63.532 63.200 0.098 0.000 0.925 40 S HN 0.029 nan 8.310 nan 0.000 0.442 41 K N 2.663 123.134 120.400 0.118 0.000 2.237 41 K HA 0.217 4.536 4.320 -0.001 0.000 0.283 41 K C 0.754 177.245 176.600 -0.182 0.000 1.080 41 K CA 0.001 56.285 56.287 -0.006 0.000 0.965 41 K CB 0.683 33.183 32.500 -0.000 0.000 1.098 41 K HN 0.512 nan 8.250 nan 0.000 0.434 42 E N 2.972 122.952 120.200 -0.366 0.000 2.204 42 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 42 E C 1.249 177.606 176.600 -0.405 0.000 0.989 42 E CA 1.362 57.307 56.400 -0.759 0.000 0.824 42 E CB 0.281 29.631 29.700 -0.584 0.000 0.756 42 E HN 0.644 nan 8.360 nan 0.000 0.477 43 D N 0.781 121.052 120.400 -0.215 0.000 2.149 43 D HA -0.250 4.389 4.640 -0.001 0.000 0.198 43 D C 1.484 177.721 176.300 -0.105 0.000 0.990 43 D CA 1.213 55.136 54.000 -0.129 0.000 0.839 43 D CB -0.431 40.323 40.800 -0.078 0.000 0.948 43 D HN 0.350 nan 8.370 nan 0.000 0.460 44 E N 0.548 120.690 120.200 -0.097 0.000 2.110 44 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 44 E C 2.293 178.865 176.600 -0.047 0.000 0.988 44 E CA 1.116 57.487 56.400 -0.048 0.000 0.804 44 E CB -0.117 29.573 29.700 -0.017 0.000 0.745 44 E HN 0.440 nan 8.360 nan 0.000 0.458 45 A N 1.803 124.560 122.820 -0.105 0.000 1.877 45 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 45 A C 1.841 179.398 177.584 -0.045 0.000 1.186 45 A CA 1.400 53.402 52.037 -0.058 0.000 0.620 45 A CB -0.481 18.437 19.000 -0.137 0.000 0.822 45 A HN 0.158 nan 8.150 nan 0.000 0.443 46 N N 0.192 118.837 118.700 -0.092 0.000 2.205 46 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 46 N C 1.977 177.475 175.510 -0.020 0.000 1.015 46 N CA 1.464 54.484 53.050 -0.050 0.000 0.862 46 N CB -0.485 37.963 38.487 -0.065 0.000 0.986 46 N HN 0.526 nan 8.380 nan 0.000 0.429 47 S N 0.457 116.144 115.700 -0.021 0.000 2.356 47 S HA -0.069 4.400 4.470 -0.001 0.000 0.223 47 S C 2.050 176.657 174.600 0.012 0.000 1.032 47 S CA 1.039 59.237 58.200 -0.004 0.000 1.005 47 S CB -0.239 62.958 63.200 -0.004 0.000 0.867 47 S HN 0.076 nan 8.310 nan 0.000 0.449 48 V N 2.274 122.200 119.914 0.020 0.000 2.427 48 V HA -0.108 4.012 4.120 -0.001 0.000 0.248 48 V C 2.430 178.549 176.094 0.040 0.000 1.051 48 V CA 1.665 63.988 62.300 0.037 0.000 1.048 48 V CB -0.773 31.081 31.823 0.051 0.000 0.666 48 V HN 0.481 nan 8.190 nan 0.000 0.456 49 L N -0.310 120.936 121.223 0.037 0.000 2.131 49 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 49 L C 2.749 179.640 176.870 0.034 0.000 1.092 49 L CA 1.291 56.157 54.840 0.042 0.000 0.759 49 L CB -0.612 41.470 42.059 0.038 0.000 0.903 49 L HN 0.354 nan 8.230 nan 0.000 0.435 50 E N -0.047 120.167 120.200 0.023 0.000 2.072 50 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 50 E C 2.108 178.722 176.600 0.023 0.000 0.985 50 E CA 0.824 57.235 56.400 0.020 0.000 0.801 50 E CB -0.090 29.617 29.700 0.012 0.000 0.750 50 E HN 0.454 nan 8.360 nan 0.000 0.452 51 E N 0.672 120.887 120.200 0.026 0.000 2.106 51 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 51 E C 2.337 178.956 176.600 0.032 0.000 0.984 51 E CA 0.456 56.873 56.400 0.028 0.000 0.806 51 E CB -0.210 29.509 29.700 0.031 0.000 0.750 51 E HN 0.335 nan 8.360 nan 0.000 0.458 52 I N 0.983 121.576 120.570 0.039 0.000 2.252 52 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 52 I C 2.318 178.458 176.117 0.038 0.000 1.102 52 I CA 1.106 62.432 61.300 0.044 0.000 1.385 52 I CB -0.151 37.882 38.000 0.055 0.000 1.064 52 I HN 0.007 nan 8.210 nan 0.000 0.414 53 K N 0.685 121.106 120.400 0.035 0.000 2.147 53 K HA -0.202 4.117 4.320 -0.001 0.000 0.205 53 K C 2.104 178.718 176.600 0.025 0.000 1.049 53 K CA 1.044 57.350 56.287 0.031 0.000 0.936 53 K CB -0.095 32.422 32.500 0.028 0.000 0.722 53 K HN 0.174 nan 8.250 nan 0.000 0.446 54 K N 1.060 121.473 120.400 0.023 0.000 2.209 54 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 54 K C 1.502 178.112 176.600 0.017 0.000 1.048 54 K CA 1.157 57.455 56.287 0.018 0.000 0.940 54 K CB 0.256 32.766 32.500 0.017 0.000 0.729 54 K HN 0.103 nan 8.250 nan 0.000 0.451 55 V N -3.591 116.335 119.914 0.020 0.000 3.444 55 V HA 0.382 4.501 4.120 -0.001 0.000 0.308 55 V C 0.665 176.770 176.094 0.018 0.000 1.371 55 V CA 0.216 62.526 62.300 0.018 0.000 1.141 55 V CB -0.060 31.775 31.823 0.020 0.000 1.037 55 V HN 0.298 nan 8.190 nan 0.000 0.433 56 G N -0.249 108.563 108.800 0.020 0.000 2.147 56 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.244 56 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.244 56 G C 0.521 175.435 174.900 0.024 0.000 1.005 56 G CA 0.169 45.281 45.100 0.021 0.000 0.713 56 G HN 1.380 nan 8.290 nan 0.000 0.515 57 G N -1.019 107.798 108.800 0.029 0.000 2.528 57 G HA2 0.591 4.550 3.960 -0.001 0.000 0.289 57 G HA3 0.591 4.550 3.960 -0.001 0.000 0.289 57 G C -0.353 174.569 174.900 0.038 0.000 1.192 57 G CA 0.098 45.215 45.100 0.029 0.000 0.921 57 G HN 0.480 nan 8.290 nan 0.000 0.512 58 E N -0.749 119.469 120.200 0.030 0.000 2.199 58 E HA 0.597 4.947 4.350 -0.001 0.000 0.265 58 E C -0.536 176.121 176.600 0.094 0.000 0.882 58 E CA -0.708 55.735 56.400 0.072 0.000 0.759 58 E CB 1.544 31.285 29.700 0.068 0.000 1.148 58 E HN 0.734 nan 8.360 nan 0.000 0.412 59 A N 3.905 126.838 122.820 0.189 0.000 2.610 59 A HA 0.702 5.021 4.320 -0.001 0.000 0.291 59 A C -1.357 176.368 177.584 0.236 0.000 1.086 59 A CA -0.782 51.398 52.037 0.238 0.000 0.677 59 A CB 0.862 19.939 19.000 0.128 0.000 1.278 59 A HN 0.641 nan 8.150 nan 0.000 0.414 60 I N -2.479 118.226 120.570 0.225 0.000 2.969 60 I HA 0.930 5.099 4.170 -0.001 0.000 0.307 60 I C -0.238 175.950 176.117 0.118 0.000 1.149 60 I CA -1.200 60.172 61.300 0.120 0.000 1.008 60 I CB 2.296 40.310 38.000 0.023 0.000 1.232 60 I HN 1.000 nan 8.210 nan 0.000 0.435 61 A N 3.651 126.542 122.820 0.119 0.000 2.331 61 A HA 0.819 5.138 4.320 -0.001 0.000 0.320 61 A C -0.926 176.762 177.584 0.173 0.000 1.138 61 A CA -0.621 51.530 52.037 0.191 0.000 0.790 61 A CB 1.528 20.688 19.000 0.266 0.000 1.206 61 A HN 0.554 nan 8.150 nan 0.000 0.470 62 V N 2.885 122.821 119.914 0.036 0.000 2.487 62 V HA 0.348 4.468 4.120 -0.001 0.000 0.298 62 V C 0.216 175.999 176.094 -0.518 0.000 1.028 62 V CA -0.831 61.384 62.300 -0.142 0.000 0.860 62 V CB 1.706 33.460 31.823 -0.115 0.000 0.991 62 V HN 0.975 nan 8.190 nan 0.000 0.427 63 K N 2.821 122.792 120.400 -0.715 0.000 2.326 63 K HA 0.618 4.937 4.320 -0.001 0.000 0.275 63 K C 0.064 176.395 176.600 -0.449 0.000 1.018 63 K CA 0.312 56.008 56.287 -0.986 0.000 0.962 63 K CB 1.005 33.161 32.500 -0.573 0.000 0.953 63 K HN 1.028 nan 8.250 nan 0.000 0.475 64 G N 2.920 111.503 108.800 -0.362 0.000 2.476 64 G HA2 0.064 4.024 3.960 -0.001 0.000 0.309 64 G HA3 0.064 4.024 3.960 -0.001 0.000 0.309 64 G C -2.037 172.784 174.900 -0.132 0.000 1.575 64 G CA -0.718 44.264 45.100 -0.197 0.000 0.913 64 G HN 0.593 nan 8.290 nan 0.000 0.623 65 D N 2.046 122.393 120.400 -0.088 0.000 2.317 65 D HA 0.260 4.899 4.640 -0.001 0.000 0.234 65 D C 1.796 178.066 176.300 -0.050 0.000 1.112 65 D CA -0.290 53.678 54.000 -0.053 0.000 0.840 65 D CB 1.954 42.733 40.800 -0.035 0.000 1.078 65 D HN 0.529 nan 8.370 nan 0.000 0.486 66 V N 2.170 122.058 119.914 -0.043 0.000 3.241 66 V HA -0.098 4.022 4.120 -0.001 0.000 0.269 66 V C 1.564 177.642 176.094 -0.027 0.000 1.151 66 V CA 1.857 64.132 62.300 -0.042 0.000 1.158 66 V CB -1.312 30.489 31.823 -0.037 0.000 0.764 66 V HN 0.656 nan 8.190 nan 0.000 0.508 67 T N -2.423 112.119 114.554 -0.019 0.000 3.107 67 T HA 0.287 4.637 4.350 -0.001 0.000 0.249 67 T C 0.495 175.192 174.700 -0.006 0.000 1.096 67 T CA 0.208 62.304 62.100 -0.006 0.000 1.012 67 T CB 0.002 68.870 68.868 -0.001 0.000 0.977 67 T HN 0.319 nan 8.240 nan 0.000 0.527 68 V N 2.261 122.164 119.914 -0.019 0.000 2.328 68 V HA 0.310 4.430 4.120 -0.001 0.000 0.278 68 V C 1.439 177.514 176.094 -0.032 0.000 1.021 68 V CA -0.797 61.491 62.300 -0.021 0.000 0.838 68 V CB 1.215 33.022 31.823 -0.027 0.000 0.999 68 V HN 0.402 nan 8.190 nan 0.000 0.447 69 E N 3.472 123.658 120.200 -0.023 0.000 2.065 69 E HA -0.260 4.090 4.350 -0.001 0.000 0.201 69 E C 2.117 178.687 176.600 -0.050 0.000 1.016 69 E CA 2.141 58.520 56.400 -0.035 0.000 0.818 69 E CB 0.137 29.826 29.700 -0.018 0.000 0.749 69 E HN 0.882 nan 8.360 nan 0.000 0.453 70 S N 0.276 115.951 115.700 -0.042 0.000 2.419 70 S HA -0.180 4.289 4.470 -0.001 0.000 0.233 70 S C 1.485 176.047 174.600 -0.062 0.000 1.016 70 S CA 1.468 59.639 58.200 -0.049 0.000 0.974 70 S CB -0.220 62.958 63.200 -0.038 0.000 0.786 70 S HN 0.233 nan 8.310 nan 0.000 0.492 71 D N 1.388 121.749 120.400 -0.064 0.000 2.123 71 D HA 0.022 4.661 4.640 -0.001 0.000 0.200 71 D C 2.034 178.278 176.300 -0.094 0.000 0.976 71 D CA 0.831 54.783 54.000 -0.080 0.000 0.831 71 D CB -0.395 40.359 40.800 -0.077 0.000 0.974 71 D HN 0.331 nan 8.370 nan 0.000 0.469 72 V N 0.813 120.673 119.914 -0.091 0.000 2.358 72 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 72 V C 2.417 178.438 176.094 -0.121 0.000 1.047 72 V CA 0.994 63.229 62.300 -0.109 0.000 1.035 72 V CB -0.316 31.440 31.823 -0.113 0.000 0.658 72 V HN 0.208 nan 8.190 nan 0.000 0.452 73 I N 0.654 121.158 120.570 -0.110 0.000 2.179 73 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 73 I C 2.541 178.593 176.117 -0.109 0.000 1.088 73 I CA 1.955 63.189 61.300 -0.111 0.000 1.357 73 I CB -0.565 37.382 38.000 -0.088 0.000 1.051 73 I HN 0.435 nan 8.210 nan 0.000 0.409 74 N N 1.269 119.910 118.700 -0.098 0.000 2.223 74 N HA -0.201 4.539 4.740 -0.001 0.000 0.185 74 N C 2.056 177.499 175.510 -0.112 0.000 1.016 74 N CA 1.103 54.094 53.050 -0.097 0.000 0.863 74 N CB 0.053 38.488 38.487 -0.087 0.000 0.983 74 N HN 0.194 nan 8.380 nan 0.000 0.429 75 L N 1.320 122.471 121.223 -0.119 0.000 2.017 75 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 75 L C 2.291 179.082 176.870 -0.132 0.000 1.073 75 L CA 1.345 56.111 54.840 -0.123 0.000 0.745 75 L CB -0.740 41.245 42.059 -0.123 0.000 0.894 75 L HN -0.051 nan 8.230 nan 0.000 0.432 76 V N -0.507 119.315 119.914 -0.154 0.000 2.358 76 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 76 V C 2.654 178.623 176.094 -0.208 0.000 1.047 76 V CA 1.553 63.734 62.300 -0.198 0.000 1.035 76 V CB -0.687 30.998 31.823 -0.230 0.000 0.658 76 V HN 0.505 nan 8.190 nan 0.000 0.452 77 Q N -0.123 119.576 119.800 -0.169 0.000 2.124 77 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 77 Q C 2.514 178.432 176.000 -0.137 0.000 0.977 77 Q CA 1.749 57.462 55.803 -0.150 0.000 0.850 77 Q CB -0.594 28.078 28.738 -0.110 0.000 0.901 77 Q HN 0.618 nan 8.270 nan 0.000 0.429 78 S N 0.979 116.603 115.700 -0.127 0.000 2.382 78 S HA -0.110 4.360 4.470 -0.001 0.000 0.228 78 S C 1.970 176.490 174.600 -0.134 0.000 1.027 78 S CA 0.984 59.111 58.200 -0.123 0.000 0.991 78 S CB -0.154 62.979 63.200 -0.110 0.000 0.823 78 S HN 0.516 nan 8.310 nan 0.000 0.469 79 A N 1.477 124.231 122.820 -0.110 0.000 1.898 79 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 79 A C 2.046 179.599 177.584 -0.051 0.000 1.181 79 A CA 1.124 53.139 52.037 -0.038 0.000 0.620 79 A CB -0.655 18.329 19.000 -0.028 0.000 0.819 79 A HN 0.489 nan 8.150 nan 0.000 0.442 80 I N -0.671 119.815 120.570 -0.139 0.000 2.315 80 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 80 I C 2.523 178.591 176.117 -0.082 0.000 1.117 80 I CA 1.770 62.990 61.300 -0.133 0.000 1.404 80 I CB -0.226 37.637 38.000 -0.228 0.000 1.071 80 I HN 0.352 nan 8.210 nan 0.000 0.419 81 K N 0.848 121.182 120.400 -0.109 0.000 2.057 81 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 81 K C 2.099 178.612 176.600 -0.146 0.000 1.050 81 K CA 1.558 57.783 56.287 -0.103 0.000 0.935 81 K CB 0.108 32.546 32.500 -0.104 0.000 0.715 81 K HN 0.084 nan 8.250 nan 0.000 0.439 82 E N -0.250 119.802 120.200 -0.247 0.000 2.051 82 E HA -0.075 4.275 4.350 -0.001 0.000 0.189 82 E C 1.076 177.380 176.600 -0.493 0.000 0.979 82 E CA 1.461 57.584 56.400 -0.461 0.000 0.803 82 E CB -0.018 29.230 29.700 -0.754 0.000 0.761 82 E HN 0.372 nan 8.360 nan 0.000 0.451 83 F N -1.508 118.423 119.950 -0.032 0.000 2.678 83 F HA 0.356 4.883 4.527 0.000 0.000 0.305 83 F C 1.548 177.341 175.800 -0.011 0.000 1.090 83 F CA 0.079 58.067 58.000 -0.020 0.000 1.272 83 F CB 1.182 40.169 39.000 -0.023 0.000 1.060 83 F HN 0.257 nan 8.300 nan 0.000 0.576 84 G N 1.457 110.321 108.800 0.106 0.000 2.205 84 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.261 84 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.261 84 G C 0.202 175.163 174.900 0.101 0.000 0.980 84 G CA 0.639 45.788 45.100 0.083 0.000 0.632 84 G HN 0.508 nan 8.290 nan 0.000 0.533 85 K N -2.006 118.457 120.400 0.104 0.000 2.680 85 K HA 0.796 5.116 4.320 -0.001 0.000 0.295 85 K C -1.902 174.722 176.600 0.040 0.000 1.052 85 K CA -1.220 55.144 56.287 0.129 0.000 0.863 85 K CB 1.274 33.887 32.500 0.188 0.000 1.549 85 K HN 0.867 nan 8.250 nan 0.000 0.391 86 L N 0.880 122.162 121.223 0.098 0.000 2.436 86 L HA 0.484 4.824 4.340 -0.001 0.000 0.268 86 L C -1.046 176.043 176.870 0.366 0.000 0.974 86 L CA 0.090 54.984 54.840 0.091 0.000 0.826 86 L CB 2.077 44.013 42.059 -0.206 0.000 1.291 86 L HN 0.852 nan 8.230 nan 0.000 0.406 87 D N 2.783 123.304 120.400 0.202 0.000 2.531 87 D HA 0.222 4.862 4.640 -0.001 0.000 0.263 87 D C -0.491 175.864 176.300 0.091 0.000 1.057 87 D CA 0.733 54.801 54.000 0.113 0.000 0.909 87 D CB 1.401 42.201 40.800 0.000 0.000 1.236 87 D HN 0.266 nan 8.370 nan 0.000 0.494 88 V N 2.175 122.127 119.914 0.063 0.000 2.577 88 V HA 0.367 4.486 4.120 -0.001 0.000 0.303 88 V C -0.824 175.264 176.094 -0.010 0.000 1.042 88 V CA -0.698 61.606 62.300 0.006 0.000 0.872 88 V CB 2.274 33.993 31.823 -0.173 0.000 0.998 88 V HN 0.002 nan 8.190 nan 0.000 0.423 89 M N 6.564 126.188 119.600 0.041 0.000 2.181 89 M HA 0.654 5.133 4.480 -0.001 0.000 0.323 89 M C -1.323 174.949 176.300 -0.046 0.000 1.004 89 M CA -0.148 55.133 55.300 -0.032 0.000 0.941 89 M CB 1.108 33.677 32.600 -0.052 0.000 1.579 89 M HN 0.540 nan 8.290 nan 0.000 0.427 90 I N 5.239 125.766 120.570 -0.071 0.000 2.411 90 I HA 0.342 4.512 4.170 -0.001 0.000 0.284 90 I C -0.472 175.625 176.117 -0.033 0.000 1.012 90 I CA -0.644 60.631 61.300 -0.043 0.000 1.119 90 I CB 1.249 39.223 38.000 -0.043 0.000 1.261 90 I HN 0.581 nan 8.210 nan 0.000 0.448 91 N N 6.421 125.106 118.700 -0.025 0.000 2.469 91 N HA 0.100 4.840 4.740 -0.001 0.000 0.239 91 N C 0.347 175.854 175.510 -0.005 0.000 1.053 91 N CA 0.025 53.060 53.050 -0.024 0.000 0.937 91 N CB 1.232 39.702 38.487 -0.028 0.000 1.163 91 N HN 0.654 nan 8.380 nan 0.000 0.509 92 N N 1.490 120.192 118.700 0.003 0.000 2.317 92 N HA 0.005 4.744 4.740 -0.001 0.000 0.199 92 N C 0.048 175.574 175.510 0.028 0.000 1.145 92 N CA -0.176 52.888 53.050 0.022 0.000 0.882 92 N CB 0.588 39.096 38.487 0.036 0.000 1.113 92 N HN 0.389 nan 8.380 nan 0.000 0.486 93 A N 0.561 123.391 122.820 0.016 0.000 2.561 93 A HA 0.502 4.822 4.320 -0.001 0.000 0.234 93 A C 0.582 178.182 177.584 0.027 0.000 1.055 93 A CA 0.811 52.861 52.037 0.020 0.000 0.756 93 A CB -0.152 18.851 19.000 0.005 0.000 0.986 93 A HN 0.427 nan 8.150 nan 0.000 0.505 94 G N -0.049 108.778 108.800 0.045 0.000 2.547 94 G HA2 0.634 4.593 3.960 -0.001 0.000 0.291 94 G HA3 0.634 4.593 3.960 -0.001 0.000 0.291 94 G C -1.091 173.859 174.900 0.084 0.000 1.471 94 G CA -0.121 45.019 45.100 0.066 0.000 0.798 94 G HN 1.850 nan 8.290 nan 0.000 0.504 95 L N -2.081 119.203 121.223 0.102 0.000 2.568 95 L HA 1.050 5.389 4.340 -0.001 0.000 0.257 95 L C -1.089 175.846 176.870 0.108 0.000 1.024 95 L CA -1.077 53.811 54.840 0.081 0.000 0.854 95 L CB 2.556 44.636 42.059 0.034 0.000 1.460 95 L HN 0.882 nan 8.230 nan 0.000 0.409 96 E N 0.794 121.026 120.200 0.055 0.000 2.390 96 E HA 0.517 4.867 4.350 -0.001 0.000 0.280 96 E C -2.106 174.556 176.600 0.104 0.000 0.992 96 E CA -0.928 55.499 56.400 0.045 0.000 0.790 96 E CB 2.305 31.953 29.700 -0.087 0.000 1.248 96 E HN 0.828 nan 8.360 nan 0.000 0.447 97 N N 0.578 119.382 118.700 0.174 0.000 2.431 97 N HA 0.306 5.045 4.740 -0.001 0.000 0.275 97 N C -3.272 172.112 175.510 -0.210 0.000 1.091 97 N CA -1.490 51.606 53.050 0.077 0.000 0.922 97 N CB 2.575 41.098 38.487 0.059 0.000 1.666 97 N HN 0.303 nan 8.380 nan 0.000 0.484 98 P HA 0.370 nan 4.420 nan 0.000 0.286 98 P C -0.871 176.110 177.300 -0.532 0.000 1.269 98 P CA -0.337 62.165 63.100 -0.997 0.000 0.787 98 P CB 1.387 32.586 31.700 -0.834 0.000 0.920 99 V N 1.722 121.309 119.914 -0.544 0.000 2.852 99 V HA 0.133 4.252 4.120 -0.001 0.000 0.300 99 V C 0.219 176.114 176.094 -0.331 0.000 1.205 99 V CA -0.723 61.364 62.300 -0.355 0.000 0.940 99 V CB 1.862 33.509 31.823 -0.293 0.000 1.047 99 V HN 0.465 nan 8.190 nan 0.000 0.429 100 S N 2.167 117.709 115.700 -0.262 0.000 2.552 100 S HA 0.056 4.525 4.470 -0.001 0.000 0.289 100 S C 1.500 175.973 174.600 -0.212 0.000 1.304 100 S CA 0.236 58.314 58.200 -0.202 0.000 1.063 100 S CB 1.042 64.122 63.200 -0.200 0.000 0.848 100 S HN 0.884 nan 8.310 nan 0.000 0.499 101 S N 2.314 117.957 115.700 -0.095 0.000 2.374 101 S HA -0.194 4.276 4.470 -0.001 0.000 0.227 101 S C 1.872 176.438 174.600 -0.056 0.000 1.037 101 S CA 1.595 59.759 58.200 -0.060 0.000 1.024 101 S CB -0.492 62.720 63.200 0.020 0.000 0.861 101 S HN 0.953 nan 8.310 nan 0.000 0.456 102 H N 0.561 119.588 119.070 -0.071 0.000 2.559 102 H HA 0.196 4.752 4.556 -0.001 0.000 0.273 102 H C 0.875 176.161 175.328 -0.069 0.000 1.000 102 H CA 0.931 56.938 56.048 -0.067 0.000 1.195 102 H CB -0.196 29.535 29.762 -0.051 0.000 1.368 102 H HN 0.487 nan 8.280 nan 0.000 0.592 103 E N 0.195 120.102 120.200 -0.489 0.000 2.526 103 E HA 0.142 4.491 4.350 -0.001 0.000 0.208 103 E C 0.267 176.737 176.600 -0.217 0.000 0.997 103 E CA -0.396 55.780 56.400 -0.372 0.000 0.961 103 E CB 0.650 30.076 29.700 -0.458 0.000 1.030 103 E HN 0.277 nan 8.360 nan 0.000 0.483 104 M N 2.541 122.028 119.600 -0.189 0.000 2.217 104 M HA 0.067 4.546 4.480 -0.001 0.000 0.352 104 M C 0.210 176.464 176.300 -0.078 0.000 1.376 104 M CA -0.107 55.111 55.300 -0.137 0.000 1.107 104 M CB 0.569 33.085 32.600 -0.141 0.000 1.723 104 M HN -0.067 nan 8.290 nan 0.000 0.461 105 S N 4.755 120.431 115.700 -0.041 0.000 2.603 105 S HA 0.157 4.626 4.470 -0.001 0.000 0.268 105 S C 0.978 175.607 174.600 0.048 0.000 1.317 105 S CA -0.910 57.285 58.200 -0.009 0.000 1.012 105 S CB 1.090 64.290 63.200 -0.000 0.000 0.926 105 S HN 0.970 nan 8.310 nan 0.000 0.539 106 L N 1.549 122.795 121.223 0.037 0.000 2.131 106 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 106 L C 2.826 179.796 176.870 0.166 0.000 1.092 106 L CA 1.656 56.547 54.840 0.086 0.000 0.759 106 L CB -0.682 41.398 42.059 0.035 0.000 0.903 106 L HN 1.005 nan 8.230 nan 0.000 0.435 107 S N -0.240 115.524 115.700 0.107 0.000 2.359 107 S HA -0.230 4.240 4.470 -0.001 0.000 0.224 107 S C 1.550 176.229 174.600 0.131 0.000 1.035 107 S CA 1.879 60.140 58.200 0.101 0.000 1.018 107 S CB -0.159 63.077 63.200 0.060 0.000 0.876 107 S HN 0.475 nan 8.310 nan 0.000 0.448 108 D N 0.462 120.945 120.400 0.139 0.000 2.117 108 D HA -0.083 4.556 4.640 -0.001 0.000 0.198 108 D C 1.536 178.018 176.300 0.302 0.000 0.982 108 D CA 0.914 55.021 54.000 0.178 0.000 0.828 108 D CB -0.515 40.362 40.800 0.128 0.000 0.967 108 D HN 0.611 nan 8.370 nan 0.000 0.464 109 W N 1.938 123.307 121.300 0.114 0.000 2.333 109 W HA -0.185 4.474 4.660 -0.001 0.000 0.316 109 W C 1.499 178.094 176.519 0.127 0.000 1.215 109 W CA 1.018 58.452 57.345 0.149 0.000 1.278 109 W CB -0.399 29.096 29.460 0.058 0.000 1.154 109 W HN -0.068 nan 8.180 nan 0.000 0.486 110 N N 1.014 119.874 118.700 0.266 0.000 2.166 110 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 110 N C 1.728 177.245 175.510 0.012 0.000 1.019 110 N CA 1.846 54.967 53.050 0.117 0.000 0.856 110 N CB -0.731 37.857 38.487 0.168 0.000 0.993 110 N HN 0.287 nan 8.380 nan 0.000 0.426 111 K N 0.815 121.240 120.400 0.041 0.000 2.032 111 K HA -0.064 4.255 4.320 -0.001 0.000 0.209 111 K C 1.809 178.384 176.600 -0.043 0.000 1.048 111 K CA 0.955 57.250 56.287 0.013 0.000 0.927 111 K CB 0.051 32.574 32.500 0.038 0.000 0.712 111 K HN -0.095 nan 8.250 nan 0.000 0.441 112 V N 1.423 121.284 119.914 -0.089 0.000 2.379 112 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 112 V C 2.276 178.236 176.094 -0.223 0.000 1.044 112 V CA 1.182 63.371 62.300 -0.186 0.000 1.036 112 V CB -0.312 31.279 31.823 -0.387 0.000 0.664 112 V HN 0.329 nan 8.190 nan 0.000 0.453 113 I N 0.342 120.727 120.570 -0.308 0.000 2.179 113 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 113 I C 2.301 178.332 176.117 -0.143 0.000 1.088 113 I CA 1.632 62.752 61.300 -0.300 0.000 1.357 113 I CB -1.277 36.485 38.000 -0.397 0.000 1.051 113 I HN 0.332 nan 8.210 nan 0.000 0.409 114 D N 0.547 120.893 120.400 -0.089 0.000 2.123 114 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 114 D C 2.202 178.486 176.300 -0.028 0.000 0.992 114 D CA 1.665 55.645 54.000 -0.032 0.000 0.833 114 D CB -0.216 40.579 40.800 -0.008 0.000 0.954 114 D HN 0.278 nan 8.370 nan 0.000 0.455 115 T N 0.725 115.253 114.554 -0.042 0.000 2.770 115 T HA -0.053 4.297 4.350 -0.001 0.000 0.258 115 T C 1.625 176.302 174.700 -0.038 0.000 1.039 115 T CA 0.871 62.952 62.100 -0.031 0.000 1.143 115 T CB -0.184 68.670 68.868 -0.023 0.000 0.866 115 T HN 0.024 nan 8.240 nan 0.000 0.428 116 N N 0.911 119.569 118.700 -0.070 0.000 2.216 116 N HA 0.051 4.790 4.740 -0.001 0.000 0.183 116 N C 1.511 176.970 175.510 -0.085 0.000 1.017 116 N CA 0.576 53.571 53.050 -0.092 0.000 0.861 116 N CB -0.283 38.101 38.487 -0.171 0.000 0.986 116 N HN 0.185 nan 8.380 nan 0.000 0.428 117 L N -0.198 120.977 121.223 -0.082 0.000 2.379 117 L HA 0.203 4.542 4.340 -0.001 0.000 0.190 117 L C 1.809 178.695 176.870 0.027 0.000 1.111 117 L CA 1.445 56.258 54.840 -0.046 0.000 0.820 117 L CB -1.036 40.976 42.059 -0.079 0.000 1.046 117 L HN -0.039 nan 8.230 nan 0.000 0.485 118 T N -0.095 114.476 114.554 0.028 0.000 2.788 118 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 118 T C 1.658 176.434 174.700 0.127 0.000 1.044 118 T CA 1.268 63.435 62.100 0.112 0.000 1.139 118 T CB -0.873 68.040 68.868 0.074 0.000 0.867 118 T HN 0.564 nan 8.240 nan 0.000 0.454 119 G N 1.073 109.900 108.800 0.045 0.000 2.418 119 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.217 119 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.217 119 G C 1.796 176.697 174.900 0.001 0.000 1.158 119 G CA 0.854 45.961 45.100 0.012 0.000 0.771 119 G HN 0.586 nan 8.290 nan 0.000 0.545 120 A N 0.308 123.140 122.820 0.020 0.000 1.969 120 A HA 0.145 4.465 4.320 -0.001 0.000 0.218 120 A C 2.115 179.719 177.584 0.034 0.000 1.169 120 A CA 1.470 53.513 52.037 0.010 0.000 0.635 120 A CB -0.472 18.536 19.000 0.013 0.000 0.810 120 A HN 0.434 nan 8.150 nan 0.000 0.445 121 F N 0.813 120.739 119.950 -0.040 0.000 2.102 121 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 121 F C 1.804 177.579 175.800 -0.041 0.000 1.105 121 F CA 1.595 59.575 58.000 -0.032 0.000 1.239 121 F CB -0.481 38.506 39.000 -0.022 0.000 0.991 121 F HN 0.135 nan 8.300 nan 0.000 0.474 122 L N 0.183 121.197 121.223 -0.348 0.000 2.012 122 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 122 L C 2.831 179.492 176.870 -0.349 0.000 1.073 122 L CA 1.478 56.055 54.840 -0.439 0.000 0.748 122 L CB -1.636 40.319 42.059 -0.174 0.000 0.891 122 L HN 0.382 nan 8.230 nan 0.000 0.431 123 G N -1.065 107.602 108.800 -0.222 0.000 2.418 123 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 123 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 123 G C 1.734 176.500 174.900 -0.223 0.000 1.158 123 G CA 0.918 45.904 45.100 -0.191 0.000 0.771 123 G HN 0.346 nan 8.290 nan 0.000 0.545 124 S N -0.145 115.428 115.700 -0.211 0.000 2.356 124 S HA -0.070 4.399 4.470 -0.001 0.000 0.223 124 S C 2.245 176.674 174.600 -0.285 0.000 1.032 124 S CA 1.074 59.160 58.200 -0.191 0.000 1.005 124 S CB -0.219 62.927 63.200 -0.090 0.000 0.867 124 S HN 0.442 nan 8.310 nan 0.000 0.449 125 R N 1.204 121.454 120.500 -0.416 0.000 2.080 125 R HA -0.126 4.213 4.340 -0.001 0.000 0.236 125 R C 1.978 178.077 176.300 -0.334 0.000 1.137 125 R CA 1.486 57.328 56.100 -0.430 0.000 0.943 125 R CB -0.191 29.686 30.300 -0.706 0.000 0.846 125 R HN 0.260 nan 8.270 nan 0.000 0.431 126 E N 0.207 120.213 120.200 -0.323 0.000 2.110 126 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 126 E C 1.842 178.255 176.600 -0.312 0.000 0.988 126 E CA 1.298 57.539 56.400 -0.265 0.000 0.804 126 E CB -0.272 29.288 29.700 -0.233 0.000 0.745 126 E HN 0.472 nan 8.360 nan 0.000 0.458 127 A N 1.121 123.701 122.820 -0.400 0.000 1.873 127 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 127 A C 2.347 179.362 177.584 -0.948 0.000 1.186 127 A CA 1.034 52.670 52.037 -0.669 0.000 0.616 127 A CB -0.611 18.039 19.000 -0.583 0.000 0.823 127 A HN 0.167 nan 8.150 nan 0.000 0.442 128 I N -0.494 119.728 120.570 -0.581 0.000 2.315 128 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 128 I C 2.527 178.449 176.117 -0.325 0.000 1.117 128 I CA 1.708 62.747 61.300 -0.434 0.000 1.404 128 I CB -0.244 37.443 38.000 -0.522 0.000 1.071 128 I HN 0.397 nan 8.210 nan 0.000 0.419 129 K N 0.740 120.978 120.400 -0.269 0.000 2.032 129 K HA -0.284 4.035 4.320 -0.001 0.000 0.209 129 K C 2.408 178.951 176.600 -0.096 0.000 1.048 129 K CA 1.916 58.115 56.287 -0.146 0.000 0.927 129 K CB -0.340 32.090 32.500 -0.117 0.000 0.712 129 K HN 0.264 nan 8.250 nan 0.000 0.441 130 Y N 0.531 120.679 120.300 -0.255 0.000 2.145 130 Y HA -0.181 4.369 4.550 -0.001 0.000 0.286 130 Y C 1.650 177.535 175.900 -0.025 0.000 1.145 130 Y CA 1.685 59.680 58.100 -0.176 0.000 1.148 130 Y CB -0.537 37.765 38.460 -0.264 0.000 0.981 130 Y HN 0.058 nan 8.280 nan 0.000 0.507 131 F N -1.025 118.779 119.950 -0.243 0.000 2.095 131 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 131 F C 2.355 178.004 175.800 -0.252 0.000 1.104 131 F CA 1.038 58.858 58.000 -0.300 0.000 1.232 131 F CB -0.558 38.354 39.000 -0.146 0.000 0.987 131 F HN -0.069 nan 8.300 nan 0.000 0.475 132 V N 0.190 120.115 119.914 0.018 0.000 2.358 132 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 132 V C 1.871 177.946 176.094 -0.032 0.000 1.047 132 V CA 1.891 64.199 62.300 0.012 0.000 1.035 132 V CB -0.574 31.274 31.823 0.042 0.000 0.658 132 V HN 0.331 nan 8.190 nan 0.000 0.452 133 E N 0.235 120.393 120.200 -0.071 0.000 2.347 133 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 133 E C 0.991 177.528 176.600 -0.105 0.000 1.008 133 E CA 0.672 57.031 56.400 -0.068 0.000 0.852 133 E CB -0.062 29.609 29.700 -0.049 0.000 0.783 133 E HN 0.601 nan 8.360 nan 0.000 0.505 134 N N 0.870 119.453 118.700 -0.194 0.000 2.200 134 N HA -0.005 4.734 4.740 -0.001 0.000 0.224 134 N C -0.830 174.591 175.510 -0.148 0.000 1.179 134 N CA 0.119 53.047 53.050 -0.203 0.000 0.877 134 N CB 0.851 39.104 38.487 -0.389 0.000 1.072 134 N HN -0.008 nan 8.380 nan 0.000 0.519 135 D N 1.291 121.629 120.400 -0.103 0.000 2.686 135 D HA -0.188 4.452 4.640 -0.001 0.000 0.235 135 D C -0.217 176.029 176.300 -0.091 0.000 1.160 135 D CA 0.854 54.812 54.000 -0.070 0.000 0.645 135 D CB -1.097 39.674 40.800 -0.048 0.000 1.039 135 D HN 0.438 nan 8.370 nan 0.000 0.423 136 I N 0.459 120.956 120.570 -0.123 0.000 2.377 136 I HA 0.108 4.278 4.170 -0.001 0.000 0.293 136 I C 1.093 177.051 176.117 -0.266 0.000 0.987 136 I CA -0.623 60.578 61.300 -0.165 0.000 1.185 136 I CB 1.408 39.321 38.000 -0.145 0.000 1.341 136 I HN -0.315 nan 8.210 nan 0.000 0.455 137 K N 5.537 125.783 120.400 -0.256 0.000 2.502 137 K HA 0.244 4.563 4.320 -0.001 0.000 0.244 137 K C 0.477 176.800 176.600 -0.460 0.000 1.249 137 K CA -0.270 55.847 56.287 -0.283 0.000 1.193 137 K CB 0.314 32.716 32.500 -0.165 0.000 1.674 137 K HN 0.805 nan 8.250 nan 0.000 0.302 138 G N 0.171 108.398 108.800 -0.954 0.000 2.563 138 G HA2 0.207 4.166 3.960 -0.001 0.000 0.283 138 G HA3 0.207 4.166 3.960 -0.001 0.000 0.283 138 G C -0.555 173.916 174.900 -0.714 0.000 1.309 138 G CA -0.160 44.160 45.100 -1.300 0.000 1.022 138 G HN 0.258 nan 8.290 nan 0.000 0.501 139 T N -1.921 112.422 114.554 -0.351 0.000 2.916 139 T HA 0.516 4.866 4.350 -0.001 0.000 0.305 139 T C -1.274 173.495 174.700 0.114 0.000 1.119 139 T CA -0.425 61.632 62.100 -0.072 0.000 1.008 139 T CB 1.715 70.526 68.868 -0.095 0.000 1.129 139 T HN 0.415 nan 8.240 nan 0.000 0.480 140 V N 5.258 125.230 119.914 0.097 0.000 2.540 140 V HA 0.606 4.726 4.120 -0.001 0.000 0.302 140 V C -0.448 175.663 176.094 0.028 0.000 1.035 140 V CA -0.743 61.604 62.300 0.078 0.000 0.873 140 V CB 1.620 33.484 31.823 0.069 0.000 0.992 140 V HN 0.788 nan 8.190 nan 0.000 0.428 141 I N 4.626 125.204 120.570 0.014 0.000 2.418 141 I HA 0.464 4.633 4.170 -0.001 0.000 0.287 141 I C -0.571 175.550 176.117 0.006 0.000 1.008 141 I CA -0.495 60.812 61.300 0.012 0.000 1.104 141 I CB 1.808 39.827 38.000 0.032 0.000 1.264 141 I HN 0.529 nan 8.210 nan 0.000 0.438 142 N N 6.307 125.006 118.700 -0.001 0.000 2.408 142 N HA 0.358 5.097 4.740 -0.001 0.000 0.280 142 N C -0.703 174.801 175.510 -0.010 0.000 1.002 142 N CA -0.694 52.352 53.050 -0.007 0.000 0.907 142 N CB 2.053 40.534 38.487 -0.009 0.000 1.161 142 N HN 0.450 nan 8.380 nan 0.000 0.488 143 M N 2.022 121.622 119.600 -0.001 0.000 2.193 143 M HA 0.155 4.634 4.480 -0.001 0.000 0.342 143 M C 0.620 176.917 176.300 -0.004 0.000 1.413 143 M CA 0.261 55.566 55.300 0.008 0.000 1.191 143 M CB -0.074 32.545 32.600 0.031 0.000 1.633 143 M HN 0.459 nan 8.290 nan 0.000 0.458 144 S N 2.634 118.323 115.700 -0.019 0.000 3.006 144 S HA 0.833 5.303 4.470 -0.001 0.000 0.225 144 S C -0.386 174.235 174.600 0.034 0.000 1.097 144 S CA -0.005 58.179 58.200 -0.026 0.000 1.260 144 S CB 0.606 63.770 63.200 -0.060 0.000 1.085 144 S HN 0.832 nan 8.310 nan 0.000 0.568 145 S N -1.436 114.300 115.700 0.060 0.000 2.611 145 S HA 0.249 4.718 4.470 -0.001 0.000 0.270 145 S C 0.476 175.164 174.600 0.146 0.000 1.131 145 S CA -0.034 58.237 58.200 0.119 0.000 0.826 145 S CB 0.627 63.985 63.200 0.262 0.000 1.095 145 S HN 1.134 nan 8.310 nan 0.000 0.461 146 V N 0.861 120.778 119.914 0.005 0.000 2.867 146 V HA 0.033 4.153 4.120 -0.001 0.000 0.260 146 V C 1.437 177.377 176.094 -0.257 0.000 1.099 146 V CA 2.061 64.291 62.300 -0.116 0.000 1.122 146 V CB -1.592 29.968 31.823 -0.439 0.000 0.708 146 V HN 0.874 nan 8.190 nan 0.000 0.490 147 H N 1.391 120.454 119.070 -0.013 0.000 2.566 147 H HA 0.120 4.676 4.556 -0.001 0.000 0.280 147 H C 1.896 177.278 175.328 0.091 0.000 1.042 147 H CA 0.774 56.830 56.048 0.013 0.000 1.168 147 H CB 0.013 29.805 29.762 0.051 0.000 1.340 147 H HN 0.804 nan 8.280 nan 0.000 0.597 148 E N 0.033 120.334 120.200 0.167 0.000 2.474 148 E HA -0.014 4.336 4.350 -0.001 0.000 0.194 148 E C 1.653 178.342 176.600 0.147 0.000 1.041 148 E CA 0.273 56.757 56.400 0.140 0.000 0.874 148 E CB 0.436 30.203 29.700 0.113 0.000 0.914 148 E HN 0.305 nan 8.360 nan 0.000 0.498 149 K N 0.532 121.000 120.400 0.113 0.000 2.485 149 K HA 0.252 4.571 4.320 -0.001 0.000 0.200 149 K C 0.169 176.753 176.600 -0.026 0.000 1.344 149 K CA -0.165 56.142 56.287 0.033 0.000 0.948 149 K CB 0.664 33.127 32.500 -0.062 0.000 1.454 149 K HN 0.019 nan 8.250 nan 0.000 0.502 150 I N 4.578 125.095 120.570 -0.088 0.000 2.352 150 I HA 0.211 4.381 4.170 -0.001 0.000 0.290 150 I C -2.296 173.948 176.117 0.212 0.000 1.036 150 I CA -2.381 58.880 61.300 -0.064 0.000 1.336 150 I CB 1.207 39.041 38.000 -0.278 0.000 1.407 150 I HN 0.051 nan 8.210 nan 0.000 0.497 151 P HA -0.068 nan 4.420 nan 0.000 0.269 151 P C -1.045 176.497 177.300 0.403 0.000 1.217 151 P CA -0.031 63.236 63.100 0.278 0.000 0.783 151 P CB 0.355 32.179 31.700 0.207 0.000 0.898 152 W N 3.811 125.198 121.300 0.145 0.000 2.451 152 W HA 0.346 5.005 4.660 -0.001 0.000 0.285 152 W C -2.747 173.875 176.519 0.170 0.000 1.024 152 W CA -2.633 54.746 57.345 0.057 0.000 1.421 152 W CB -0.020 29.266 29.460 -0.290 0.000 1.319 152 W HN 0.289 nan 8.180 nan 0.000 0.366 153 P HA 0.035 nan 4.420 nan 0.000 0.265 153 P C 0.289 177.584 177.300 -0.007 0.000 1.187 153 P CA 0.701 63.886 63.100 0.142 0.000 0.766 153 P CB 0.756 32.542 31.700 0.143 0.000 0.820 154 L N 1.049 122.190 121.223 -0.138 0.000 4.610 154 L HA -0.220 4.120 4.340 -0.001 0.000 0.397 154 L C 0.350 176.753 176.870 -0.778 0.000 0.806 154 L CA 1.521 56.096 54.840 -0.442 0.000 2.169 154 L CB -2.161 39.584 42.059 -0.523 0.000 1.402 154 L HN 0.433 nan 8.230 nan 0.000 0.603 155 F N -2.121 117.648 119.950 -0.301 0.000 2.688 155 F HA 0.461 4.987 4.527 -0.001 0.000 0.376 155 F C 1.173 177.101 175.800 0.213 0.000 1.428 155 F CA 0.086 58.005 58.000 -0.135 0.000 1.156 155 F CB 0.649 39.223 39.000 -0.710 0.000 1.141 155 F HN -0.179 nan 8.300 nan 0.000 0.521 156 V N 1.128 121.189 119.914 0.245 0.000 2.490 156 V HA -0.309 3.810 4.120 -0.001 0.000 0.250 156 V C 2.652 179.021 176.094 0.458 0.000 1.061 156 V CA 2.648 65.151 62.300 0.339 0.000 1.064 156 V CB -0.381 31.602 31.823 0.266 0.000 0.670 156 V HN 0.642 nan 8.190 nan 0.000 0.461 157 H N -1.566 117.637 119.070 0.220 0.000 2.389 157 H HA -0.182 4.373 4.556 -0.001 0.000 0.299 157 H C 2.084 177.354 175.328 -0.096 0.000 1.081 157 H CA 2.036 57.984 56.048 -0.166 0.000 1.345 157 H CB -1.531 28.125 29.762 -0.176 0.000 1.393 157 H HN 0.553 nan 8.280 nan 0.000 0.520 158 Y N 1.842 122.251 120.300 0.182 0.000 2.163 158 Y HA -0.035 4.514 4.550 -0.001 0.000 0.288 158 Y C 2.901 178.906 175.900 0.176 0.000 1.136 158 Y CA 1.901 60.047 58.100 0.076 0.000 1.147 158 Y CB -0.639 37.947 38.460 0.211 0.000 0.987 158 Y HN 0.291 nan 8.280 nan 0.000 0.509 159 A N 0.506 123.594 122.820 0.447 0.000 1.883 159 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 159 A C 2.404 180.079 177.584 0.152 0.000 1.186 159 A CA 2.098 54.337 52.037 0.338 0.000 0.624 159 A CB -1.564 17.678 19.000 0.404 0.000 0.822 159 A HN 0.606 nan 8.150 nan 0.000 0.444 160 A N 0.254 123.155 122.820 0.134 0.000 1.902 160 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 160 A C 2.530 180.085 177.584 -0.048 0.000 1.181 160 A CA 2.446 54.528 52.037 0.075 0.000 0.623 160 A CB -1.013 18.056 19.000 0.114 0.000 0.818 160 A HN 1.063 nan 8.150 nan 0.000 0.443 161 S N -0.400 115.203 115.700 -0.162 0.000 2.382 161 S HA -0.145 4.324 4.470 -0.001 0.000 0.228 161 S C 1.801 176.295 174.600 -0.177 0.000 1.027 161 S CA 1.395 59.469 58.200 -0.209 0.000 0.991 161 S CB -0.204 62.818 63.200 -0.297 0.000 0.823 161 S HN 0.453 nan 8.310 nan 0.000 0.469 162 K N 1.244 121.523 120.400 -0.202 0.000 2.186 162 K HA 0.197 4.517 4.320 -0.001 0.000 0.202 162 K C 2.377 178.957 176.600 -0.034 0.000 1.052 162 K CA 1.045 57.246 56.287 -0.144 0.000 0.965 162 K CB -1.229 31.168 32.500 -0.172 0.000 0.746 162 K HN 0.517 nan 8.250 nan 0.000 0.457 163 G N 0.993 109.798 108.800 0.008 0.000 2.408 163 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 163 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 163 G C 1.642 176.557 174.900 0.024 0.000 1.150 163 G CA 1.027 46.153 45.100 0.044 0.000 0.776 163 G HN 0.403 nan 8.290 nan 0.000 0.542 164 G N 0.581 109.383 108.800 0.003 0.000 2.402 164 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 164 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 164 G C 1.750 176.645 174.900 -0.009 0.000 1.162 164 G CA 0.973 46.072 45.100 -0.003 0.000 0.777 164 G HN 0.416 nan 8.290 nan 0.000 0.539 165 M N 0.330 119.916 119.600 -0.024 0.000 2.159 165 M HA -0.013 4.466 4.480 -0.001 0.000 0.263 165 M C 2.479 178.776 176.300 -0.005 0.000 1.063 165 M CA 1.959 57.248 55.300 -0.018 0.000 1.110 165 M CB -0.155 32.419 32.600 -0.043 0.000 1.374 165 M HN 0.261 nan 8.290 nan 0.000 0.411 166 K N 0.252 120.650 120.400 -0.004 0.000 2.009 166 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 166 K C 1.836 178.443 176.600 0.011 0.000 1.049 166 K CA 1.406 57.694 56.287 0.002 0.000 0.929 166 K CB -0.180 32.333 32.500 0.021 0.000 0.714 166 K HN 0.345 nan 8.250 nan 0.000 0.440 167 L N 1.126 122.360 121.223 0.018 0.000 2.141 167 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 167 L C 2.450 179.335 176.870 0.024 0.000 1.094 167 L CA 1.355 56.207 54.840 0.020 0.000 0.763 167 L CB -0.820 41.251 42.059 0.020 0.000 0.908 167 L HN 0.502 nan 8.230 nan 0.000 0.437 168 M N -0.759 118.856 119.600 0.026 0.000 2.077 168 M HA -0.217 4.262 4.480 -0.001 0.000 0.261 168 M C 2.135 178.473 176.300 0.063 0.000 1.070 168 M CA 1.909 57.239 55.300 0.049 0.000 1.125 168 M CB -0.129 32.507 32.600 0.060 0.000 1.339 168 M HN 0.098 nan 8.290 nan 0.000 0.409 169 T N 0.896 115.476 114.554 0.043 0.000 2.684 169 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 169 T C 1.482 176.205 174.700 0.038 0.000 1.036 169 T CA 1.953 64.076 62.100 0.038 0.000 1.148 169 T CB -0.334 68.540 68.868 0.010 0.000 0.863 169 T HN 0.540 nan 8.240 nan 0.000 0.436 170 E N 0.294 120.509 120.200 0.025 0.000 2.110 170 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 170 E C 2.418 179.035 176.600 0.028 0.000 0.988 170 E CA 1.298 57.709 56.400 0.019 0.000 0.804 170 E CB -0.189 29.518 29.700 0.012 0.000 0.745 170 E HN 0.384 nan 8.360 nan 0.000 0.458 171 T N 1.513 116.090 114.554 0.039 0.000 2.737 171 T HA -0.086 4.263 4.350 -0.001 0.000 0.265 171 T C 1.959 176.704 174.700 0.074 0.000 1.038 171 T CA 0.759 62.884 62.100 0.042 0.000 1.144 171 T CB -0.151 68.744 68.868 0.045 0.000 0.866 171 T HN 0.080 nan 8.240 nan 0.000 0.434 172 L N 0.779 122.079 121.223 0.128 0.000 2.083 172 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 172 L C 3.050 180.052 176.870 0.220 0.000 1.083 172 L CA 1.110 56.094 54.840 0.240 0.000 0.752 172 L CB -0.704 41.484 42.059 0.215 0.000 0.899 172 L HN 0.240 nan 8.230 nan 0.000 0.433 173 A N 0.120 123.008 122.820 0.114 0.000 1.902 173 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 173 A C 2.212 179.821 177.584 0.042 0.000 1.181 173 A CA 1.766 53.847 52.037 0.073 0.000 0.623 173 A CB -0.652 18.363 19.000 0.025 0.000 0.818 173 A HN 0.321 nan 8.150 nan 0.000 0.443 174 L N -0.069 121.163 121.223 0.015 0.000 2.056 174 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 174 L C 2.249 179.080 176.870 -0.066 0.000 1.078 174 L CA 2.618 57.443 54.840 -0.024 0.000 0.749 174 L CB -0.670 41.374 42.059 -0.026 0.000 0.901 174 L HN 0.590 nan 8.230 nan 0.000 0.433 175 E N -1.544 118.595 120.200 -0.102 0.000 2.110 175 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 175 E C 1.144 177.418 176.600 -0.544 0.000 0.988 175 E CA 1.516 57.719 56.400 -0.328 0.000 0.804 175 E CB -0.119 29.338 29.700 -0.404 0.000 0.745 175 E HN 0.690 nan 8.360 nan 0.000 0.458 176 Y N -1.326 118.983 120.300 0.014 0.000 2.531 176 Y HA 0.385 4.935 4.550 -0.001 0.000 0.249 176 Y C 1.613 177.513 175.900 -0.001 0.000 1.168 176 Y CA 0.076 58.185 58.100 0.015 0.000 1.226 176 Y CB 0.499 38.982 38.460 0.038 0.000 1.177 176 Y HN 0.103 nan 8.280 nan 0.000 0.527 177 A N 1.131 123.985 122.820 0.057 0.000 1.908 177 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 177 A C -0.211 177.382 177.584 0.015 0.000 1.181 177 A CA 1.502 53.552 52.037 0.022 0.000 0.627 177 A CB -1.530 17.459 19.000 -0.017 0.000 0.818 177 A HN 0.264 nan 8.150 nan 0.000 0.445 178 P HA -0.115 nan 4.420 nan 0.000 0.221 178 P C 0.827 178.139 177.300 0.019 0.000 1.145 178 P CA 1.217 64.319 63.100 0.003 0.000 0.795 178 P CB -0.000 31.690 31.700 -0.015 0.000 0.775 179 K N -1.726 118.703 120.400 0.048 0.000 2.417 179 K HA 0.263 4.582 4.320 -0.001 0.000 0.196 179 K C 1.053 177.664 176.600 0.019 0.000 1.023 179 K CA 0.526 56.844 56.287 0.052 0.000 1.122 179 K CB -0.195 32.374 32.500 0.115 0.000 0.850 179 K HN 0.077 nan 8.250 nan 0.000 0.521 180 G N 1.970 110.776 108.800 0.011 0.000 2.143 180 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.248 180 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.248 180 G C 0.064 174.932 174.900 -0.053 0.000 0.991 180 G CA -0.141 44.945 45.100 -0.022 0.000 0.689 180 G HN 0.275 nan 8.290 nan 0.000 0.522 181 I N 0.977 121.540 120.570 -0.012 0.000 2.312 181 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 181 I C 0.906 177.023 176.117 0.001 0.000 1.031 181 I CA -0.594 60.685 61.300 -0.034 0.000 1.293 181 I CB 0.815 38.850 38.000 0.057 0.000 1.403 181 I HN 0.034 nan 8.210 nan 0.000 0.484 182 R N 5.098 125.570 120.500 -0.046 0.000 2.368 182 R HA 0.682 5.021 4.340 -0.001 0.000 0.302 182 R C -1.135 175.162 176.300 -0.004 0.000 1.002 182 R CA -0.657 55.423 56.100 -0.033 0.000 0.929 182 R CB 1.867 32.123 30.300 -0.073 0.000 1.073 182 R HN 0.341 nan 8.270 nan 0.000 0.464 183 V N 3.440 123.360 119.914 0.009 0.000 2.525 183 V HA 0.407 4.526 4.120 -0.001 0.000 0.299 183 V C -0.592 175.503 176.094 0.001 0.000 1.034 183 V CA -0.940 61.373 62.300 0.022 0.000 0.863 183 V CB 1.646 33.501 31.823 0.054 0.000 0.999 183 V HN 0.790 nan 8.190 nan 0.000 0.423 184 N N 2.796 121.492 118.700 -0.007 0.000 2.357 184 N HA 0.521 5.261 4.740 -0.001 0.000 0.284 184 N C -1.329 174.164 175.510 -0.028 0.000 1.236 184 N CA -0.735 52.302 53.050 -0.021 0.000 0.774 184 N CB 2.467 40.942 38.487 -0.020 0.000 1.534 184 N HN 0.533 nan 8.380 nan 0.000 0.478 185 N N 0.306 118.970 118.700 -0.060 0.000 2.370 185 N HA 0.565 5.304 4.740 -0.001 0.000 0.303 185 N C -0.737 174.703 175.510 -0.117 0.000 1.103 185 N CA -0.315 52.683 53.050 -0.086 0.000 0.848 185 N CB 1.684 40.094 38.487 -0.129 0.000 1.235 185 N HN 0.400 nan 8.380 nan 0.000 0.496 186 I N 0.016 120.530 120.570 -0.094 0.000 2.404 186 I HA 0.438 4.607 4.170 -0.001 0.000 0.293 186 I C 0.498 176.539 176.117 -0.127 0.000 0.992 186 I CA -0.810 60.436 61.300 -0.090 0.000 1.149 186 I CB 1.999 39.994 38.000 -0.009 0.000 1.315 186 I HN 0.502 nan 8.210 nan 0.000 0.446 187 G N 6.825 115.510 108.800 -0.193 0.000 3.205 187 G HA2 0.544 4.503 3.960 -0.001 0.000 0.343 187 G HA3 0.544 4.503 3.960 -0.001 0.000 0.343 187 G C -2.932 172.022 174.900 0.091 0.000 1.305 187 G CA -1.183 43.859 45.100 -0.095 0.000 1.120 187 G HN 0.252 nan 8.290 nan 0.000 0.472 188 P HA 0.247 nan 4.420 nan 0.000 0.275 188 P C 0.866 178.175 177.300 0.016 0.000 1.228 188 P CA 0.040 63.168 63.100 0.047 0.000 0.786 188 P CB 1.859 33.587 31.700 0.046 0.000 0.927 189 G N 0.997 109.784 108.800 -0.021 0.000 3.137 189 G HA2 0.481 4.441 3.960 -0.001 0.000 0.163 189 G HA3 0.481 4.441 3.960 -0.001 0.000 0.163 189 G C -0.663 174.204 174.900 -0.055 0.000 1.602 189 G CA -0.367 44.677 45.100 -0.093 0.000 1.067 189 G HN 0.594 nan 8.290 nan 0.000 0.568 190 A N -0.087 122.707 122.820 -0.042 0.000 2.347 190 A HA 0.579 4.898 4.320 -0.001 0.000 0.287 190 A C -0.427 177.222 177.584 0.109 0.000 1.199 190 A CA -0.137 51.944 52.037 0.075 0.000 0.851 190 A CB -0.135 18.916 19.000 0.086 0.000 1.118 190 A HN 0.318 nan 8.150 nan 0.000 0.525 191 I N 1.879 122.557 120.570 0.179 0.000 2.569 191 I HA 0.212 4.381 4.170 -0.001 0.000 0.296 191 I C 0.049 176.335 176.117 0.281 0.000 1.028 191 I CA -1.008 60.397 61.300 0.175 0.000 1.082 191 I CB 1.729 39.794 38.000 0.107 0.000 1.264 191 I HN 0.719 nan 8.210 nan 0.000 0.429 192 N N 4.262 123.117 118.700 0.259 0.000 2.498 192 N HA 0.152 4.892 4.740 -0.001 0.000 0.277 192 N C -0.392 175.210 175.510 0.153 0.000 1.208 192 N CA 0.174 53.392 53.050 0.280 0.000 1.029 192 N CB 0.094 38.712 38.487 0.218 0.000 1.403 192 N HN 0.803 nan 8.380 nan 0.000 0.500 193 T N -0.297 114.315 114.554 0.096 0.000 2.864 193 T HA 0.489 4.839 4.350 -0.001 0.000 0.289 193 T C -1.990 172.706 174.700 -0.008 0.000 1.082 193 T CA -1.456 60.670 62.100 0.043 0.000 1.009 193 T CB 1.803 70.694 68.868 0.038 0.000 1.234 193 T HN 0.050 nan 8.240 nan 0.000 0.526 194 P HA -0.009 nan 4.420 nan 0.000 0.222 194 P C 1.514 178.780 177.300 -0.056 0.000 1.147 194 P CA 0.437 63.525 63.100 -0.021 0.000 0.790 194 P CB -0.040 31.660 31.700 0.000 0.000 0.780 195 I N 0.292 120.826 120.570 -0.059 0.000 2.756 195 I HA -0.092 4.077 4.170 -0.001 0.000 0.262 195 I C 0.967 176.983 176.117 -0.168 0.000 1.225 195 I CA 1.261 62.515 61.300 -0.077 0.000 1.472 195 I CB -0.513 37.459 38.000 -0.046 0.000 1.094 195 I HN -0.129 nan 8.210 nan 0.000 0.454 196 N N -0.510 118.018 118.700 -0.285 0.000 2.194 196 N HA 0.283 5.022 4.740 -0.001 0.000 0.231 196 N C 1.525 176.683 175.510 -0.587 0.000 1.247 196 N CA 0.707 53.380 53.050 -0.629 0.000 0.884 196 N CB 0.494 38.245 38.487 -1.226 0.000 1.146 196 N HN 0.274 nan 8.380 nan 0.000 0.516 197 A N 2.187 124.862 122.820 -0.242 0.000 1.859 197 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 197 A C 2.158 179.711 177.584 -0.051 0.000 1.198 197 A CA 1.831 53.814 52.037 -0.091 0.000 0.629 197 A CB -0.352 18.628 19.000 -0.033 0.000 0.830 197 A HN 0.360 nan 8.150 nan 0.000 0.446 198 E N 0.640 120.804 120.200 -0.061 0.000 2.077 198 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 198 E C 1.934 178.535 176.600 0.002 0.000 0.989 198 E CA 1.762 58.152 56.400 -0.017 0.000 0.800 198 E CB -0.676 29.014 29.700 -0.018 0.000 0.746 198 E HN 0.689 nan 8.360 nan 0.000 0.452 199 K N 0.295 120.657 120.400 -0.062 0.000 2.032 199 K HA -0.088 4.232 4.320 -0.001 0.000 0.209 199 K C 2.148 178.883 176.600 0.224 0.000 1.048 199 K CA 1.542 57.836 56.287 0.012 0.000 0.927 199 K CB -0.278 32.154 32.500 -0.113 0.000 0.712 199 K HN 0.218 nan 8.250 nan 0.000 0.441 200 F N 0.065 120.038 119.950 0.038 0.000 2.710 200 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 200 F C 2.239 178.057 175.800 0.031 0.000 1.137 200 F CA -0.278 57.743 58.000 0.035 0.000 1.444 200 F CB 0.104 39.125 39.000 0.035 0.000 1.111 200 F HN 0.173 nan 8.300 nan 0.000 0.580 201 A N -0.144 122.794 122.820 0.197 0.000 1.898 201 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 201 A C 0.679 178.323 177.584 0.099 0.000 1.181 201 A CA 0.886 52.994 52.037 0.119 0.000 0.620 201 A CB -0.625 18.420 19.000 0.075 0.000 0.819 201 A HN 0.241 nan 8.150 nan 0.000 0.442 202 D N -0.001 120.460 120.400 0.103 0.000 2.358 202 D HA 0.163 4.803 4.640 -0.001 0.000 0.258 202 D C -1.119 175.230 176.300 0.082 0.000 1.223 202 D CA -1.697 52.351 54.000 0.081 0.000 0.886 202 D CB 0.975 41.821 40.800 0.078 0.000 1.120 202 D HN 0.100 nan 8.370 nan 0.000 0.482 203 P HA -0.209 nan 4.420 nan 0.000 0.218 203 P C 1.053 178.378 177.300 0.041 0.000 1.148 203 P CA 1.084 64.210 63.100 0.044 0.000 0.822 203 P CB 0.311 32.030 31.700 0.032 0.000 0.784 204 E N 0.057 120.284 120.200 0.046 0.000 2.072 204 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 204 E C 2.287 178.921 176.600 0.057 0.000 0.982 204 E CA 0.791 57.217 56.400 0.044 0.000 0.803 204 E CB -0.172 29.553 29.700 0.041 0.000 0.755 204 E HN 0.259 nan 8.360 nan 0.000 0.453 205 Q N 0.104 119.952 119.800 0.081 0.000 2.083 205 Q HA -0.165 4.174 4.340 -0.001 0.000 0.198 205 Q C 2.350 178.420 176.000 0.116 0.000 0.969 205 Q CA 1.291 57.163 55.803 0.115 0.000 0.838 205 Q CB -0.189 28.640 28.738 0.152 0.000 0.900 205 Q HN 0.182 nan 8.270 nan 0.000 0.436 206 R N 0.880 121.437 120.500 0.095 0.000 2.083 206 R HA -0.154 4.186 4.340 -0.001 0.000 0.237 206 R C 2.166 178.436 176.300 -0.050 0.000 1.137 206 R CA 1.478 57.572 56.100 -0.011 0.000 0.951 206 R CB -0.349 29.937 30.300 -0.024 0.000 0.851 206 R HN 0.193 nan 8.270 nan 0.000 0.434 207 A N 0.631 123.445 122.820 -0.009 0.000 1.933 207 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 207 A C 1.836 179.418 177.584 -0.004 0.000 1.175 207 A CA 1.940 53.970 52.037 -0.011 0.000 0.628 207 A CB -0.740 18.262 19.000 0.004 0.000 0.814 207 A HN 0.607 nan 8.150 nan 0.000 0.444 208 D N -0.663 119.749 120.400 0.020 0.000 2.097 208 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 208 D C 1.805 178.121 176.300 0.027 0.000 0.984 208 D CA 1.521 55.541 54.000 0.034 0.000 0.826 208 D CB -0.041 40.797 40.800 0.063 0.000 0.973 208 D HN 0.143 nan 8.370 nan 0.000 0.460 209 V N 0.655 120.582 119.914 0.022 0.000 2.358 209 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 209 V C 2.180 178.234 176.094 -0.066 0.000 1.047 209 V CA 1.813 64.112 62.300 -0.001 0.000 1.035 209 V CB -0.543 31.274 31.823 -0.009 0.000 0.658 209 V HN 0.269 nan 8.190 nan 0.000 0.452 210 E N 0.828 120.970 120.200 -0.096 0.000 2.204 210 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 210 E C 2.254 178.822 176.600 -0.053 0.000 0.990 210 E CA 1.468 57.813 56.400 -0.092 0.000 0.821 210 E CB -0.233 29.419 29.700 -0.080 0.000 0.750 210 E HN 0.753 nan 8.360 nan 0.000 0.477 211 S N 0.229 115.911 115.700 -0.031 0.000 2.515 211 S HA -0.055 4.414 4.470 -0.001 0.000 0.231 211 S C 1.765 176.354 174.600 -0.018 0.000 0.987 211 S CA 0.616 58.806 58.200 -0.017 0.000 0.936 211 S CB -0.097 63.101 63.200 -0.003 0.000 0.766 211 S HN 0.171 nan 8.310 nan 0.000 0.528 212 M N 0.715 120.299 119.600 -0.026 0.000 2.428 212 M HA 0.426 4.906 4.480 -0.001 0.000 0.239 212 M C -0.472 175.790 176.300 -0.064 0.000 1.121 212 M CA 0.294 55.575 55.300 -0.031 0.000 1.019 212 M CB 0.198 32.786 32.600 -0.019 0.000 1.485 212 M HN 0.212 nan 8.290 nan 0.000 0.484 213 I N 0.689 121.213 120.570 -0.077 0.000 2.359 213 I HA 0.217 4.387 4.170 -0.001 0.000 0.284 213 I C -1.836 174.227 176.117 -0.089 0.000 1.018 213 I CA -1.959 59.274 61.300 -0.112 0.000 1.173 213 I CB 1.343 39.248 38.000 -0.159 0.000 1.326 213 I HN -0.152 nan 8.210 nan 0.000 0.462 214 P HA -0.166 nan 4.420 nan 0.000 0.216 214 P C 1.657 178.930 177.300 -0.045 0.000 1.154 214 P CA 1.650 64.722 63.100 -0.046 0.000 0.865 214 P CB 0.156 31.833 31.700 -0.039 0.000 0.789 215 M N -2.755 116.793 119.600 -0.086 0.000 2.549 215 M HA 0.044 4.524 4.480 -0.001 0.000 0.260 215 M C 1.323 177.630 176.300 0.011 0.000 1.076 215 M CA 1.347 56.614 55.300 -0.055 0.000 1.090 215 M CB -0.730 31.779 32.600 -0.150 0.000 1.418 215 M HN 0.110 nan 8.290 nan 0.000 0.486 216 G N 0.841 109.620 108.800 -0.035 0.000 2.159 216 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.256 216 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.256 216 G C -0.225 174.725 174.900 0.083 0.000 0.977 216 G CA 0.555 45.668 45.100 0.022 0.000 0.652 216 G HN 0.656 nan 8.290 nan 0.000 0.531 217 Y N -1.445 118.817 120.300 -0.063 0.000 2.534 217 Y HA 0.768 5.318 4.550 -0.001 0.000 0.345 217 Y C -0.261 175.583 175.900 -0.093 0.000 1.031 217 Y CA -2.474 55.579 58.100 -0.078 0.000 1.022 217 Y CB 1.001 39.427 38.460 -0.056 0.000 1.292 217 Y HN 0.118 nan 8.280 nan 0.000 0.459 218 I N 3.675 124.253 120.570 0.013 0.000 2.471 218 I HA 0.349 4.518 4.170 -0.001 0.000 0.286 218 I C 1.131 177.312 176.117 0.106 0.000 1.079 218 I CA -0.039 61.211 61.300 -0.083 0.000 1.398 218 I CB 0.682 38.536 38.000 -0.244 0.000 1.403 218 I HN 0.974 nan 8.210 nan 0.000 0.530 219 G N 5.502 114.309 108.800 0.012 0.000 2.636 219 G HA2 0.180 4.139 3.960 -0.001 0.000 0.246 219 G HA3 0.180 4.139 3.960 -0.001 0.000 0.246 219 G C -0.236 174.757 174.900 0.156 0.000 1.216 219 G CA -0.428 44.748 45.100 0.126 0.000 0.854 219 G HN 0.537 nan 8.290 nan 0.000 0.572 220 E N 0.962 121.259 120.200 0.161 0.000 2.222 220 E HA 0.217 4.567 4.350 -0.001 0.000 0.272 220 E C -1.539 175.117 176.600 0.093 0.000 0.982 220 E CA -2.046 54.424 56.400 0.116 0.000 0.842 220 E CB 1.802 31.557 29.700 0.091 0.000 1.144 220 E HN 0.075 nan 8.360 nan 0.000 0.397 221 P HA -0.163 nan 4.420 nan 0.000 0.216 221 P C 0.594 177.931 177.300 0.061 0.000 1.150 221 P CA 1.325 64.468 63.100 0.072 0.000 0.843 221 P CB 0.412 32.152 31.700 0.068 0.000 0.787 222 E N -0.310 119.922 120.200 0.054 0.000 2.204 222 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 222 E C 1.789 178.414 176.600 0.042 0.000 0.990 222 E CA 1.036 57.460 56.400 0.041 0.000 0.821 222 E CB -0.702 29.017 29.700 0.031 0.000 0.750 222 E HN 0.450 nan 8.360 nan 0.000 0.477 223 E N -0.276 119.958 120.200 0.057 0.000 2.274 223 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 223 E C 1.426 178.056 176.600 0.050 0.000 0.996 223 E CA 0.438 56.873 56.400 0.057 0.000 0.840 223 E CB 0.127 29.878 29.700 0.084 0.000 0.772 223 E HN 0.237 nan 8.360 nan 0.000 0.491 224 I N 0.438 121.040 120.570 0.053 0.000 2.585 224 I HA -0.025 4.144 4.170 -0.001 0.000 0.254 224 I C 2.377 178.528 176.117 0.056 0.000 1.129 224 I CA 0.580 61.912 61.300 0.054 0.000 1.455 224 I CB -1.196 36.839 38.000 0.059 0.000 1.111 224 I HN -0.036 nan 8.210 nan 0.000 0.433 225 A N 1.183 124.031 122.820 0.048 0.000 1.972 225 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 225 A C 2.536 180.115 177.584 -0.008 0.000 1.169 225 A CA 1.815 53.867 52.037 0.025 0.000 0.635 225 A CB -0.601 18.407 19.000 0.014 0.000 0.810 225 A HN 0.383 nan 8.150 nan 0.000 0.446 226 A N -0.527 122.307 122.820 0.023 0.000 1.933 226 A HA 0.012 4.332 4.320 -0.001 0.000 0.218 226 A C 2.198 179.838 177.584 0.093 0.000 1.175 226 A CA 1.751 53.819 52.037 0.052 0.000 0.628 226 A CB -0.808 18.222 19.000 0.049 0.000 0.814 226 A HN 0.391 nan 8.150 nan 0.000 0.444 227 V N -0.194 119.769 119.914 0.081 0.000 2.358 227 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 227 V C 3.033 179.216 176.094 0.149 0.000 1.047 227 V CA 1.816 64.189 62.300 0.121 0.000 1.035 227 V CB -1.257 30.615 31.823 0.081 0.000 0.658 227 V HN 0.600 nan 8.190 nan 0.000 0.452 228 A N 0.152 123.033 122.820 0.103 0.000 1.902 228 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 228 A C 2.433 180.073 177.584 0.094 0.000 1.181 228 A CA 2.094 54.217 52.037 0.144 0.000 0.623 228 A CB -0.782 18.351 19.000 0.221 0.000 0.818 228 A HN 0.560 nan 8.150 nan 0.000 0.443 229 A N -1.615 121.123 122.820 -0.137 0.000 1.902 229 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 229 A C 1.995 179.406 177.584 -0.287 0.000 1.181 229 A CA 1.595 53.438 52.037 -0.324 0.000 0.623 229 A CB -0.881 17.977 19.000 -0.237 0.000 0.818 229 A HN 0.843 nan 8.150 nan 0.000 0.443 230 W N 0.537 121.632 121.300 -0.342 0.000 2.379 230 W HA -0.103 4.556 4.660 -0.001 0.000 0.307 230 W C 1.776 178.113 176.519 -0.303 0.000 1.200 230 W CA 1.743 58.797 57.345 -0.485 0.000 1.297 230 W CB -0.374 28.987 29.460 -0.165 0.000 1.140 230 W HN 0.236 nan 8.180 nan 0.000 0.507 231 L N 0.504 121.664 121.223 -0.105 0.000 2.131 231 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 231 L C 2.535 179.249 176.870 -0.260 0.000 1.092 231 L CA 1.339 56.043 54.840 -0.227 0.000 0.759 231 L CB -1.059 41.007 42.059 0.011 0.000 0.903 231 L HN 0.124 nan 8.230 nan 0.000 0.435 232 A N -0.676 122.056 122.820 -0.147 0.000 2.067 232 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 232 A C 1.497 178.971 177.584 -0.184 0.000 1.156 232 A CA 0.714 52.708 52.037 -0.072 0.000 0.683 232 A CB -0.297 18.822 19.000 0.197 0.000 0.808 232 A HN 0.452 nan 8.150 nan 0.000 0.455 233 S N -0.160 115.313 115.700 -0.378 0.000 2.624 233 S HA 0.260 4.729 4.470 -0.001 0.000 0.263 233 S C 1.121 175.498 174.600 -0.372 0.000 1.287 233 S CA 0.267 58.227 58.200 -0.400 0.000 0.990 233 S CB 1.072 63.848 63.200 -0.707 0.000 0.950 233 S HN 0.752 nan 8.310 nan 0.000 0.561 234 S N 0.002 115.564 115.700 -0.230 0.000 2.555 234 S HA -0.006 4.463 4.470 -0.001 0.000 0.230 234 S C 1.194 175.676 174.600 -0.195 0.000 0.978 234 S CA 0.210 58.305 58.200 -0.175 0.000 0.934 234 S CB -0.484 62.664 63.200 -0.086 0.000 0.766 234 S HN 0.722 nan 8.310 nan 0.000 0.533 235 E N 2.070 122.104 120.200 -0.275 0.000 2.204 235 E HA 0.051 4.400 4.350 -0.001 0.000 0.194 235 E C 1.450 177.833 176.600 -0.362 0.000 0.989 235 E CA 1.063 57.346 56.400 -0.195 0.000 0.824 235 E CB -0.335 29.330 29.700 -0.059 0.000 0.756 235 E HN 0.722 nan 8.360 nan 0.000 0.477 236 A N 1.216 123.588 122.820 -0.747 0.000 2.684 236 A HA 0.119 4.439 4.320 -0.001 0.000 0.288 236 A C 1.815 179.207 177.584 -0.321 0.000 1.337 236 A CA 0.389 51.970 52.037 -0.759 0.000 0.946 236 A CB -0.399 17.826 19.000 -1.291 0.000 1.093 236 A HN 0.149 nan 8.150 nan 0.000 0.543 237 S N -1.052 114.541 115.700 -0.178 0.000 2.402 237 S HA -0.218 4.252 4.470 -0.001 0.000 0.233 237 S C 1.283 175.921 174.600 0.063 0.000 1.030 237 S CA 1.447 59.607 58.200 -0.065 0.000 1.003 237 S CB -0.523 62.655 63.200 -0.036 0.000 0.813 237 S HN 0.605 nan 8.310 nan 0.000 0.477 238 Y N 1.606 121.858 120.300 -0.080 0.000 2.571 238 Y HA 0.519 5.068 4.550 -0.001 0.000 0.275 238 Y C -0.206 175.678 175.900 -0.027 0.000 1.179 238 Y CA -1.326 56.750 58.100 -0.039 0.000 1.242 238 Y CB 0.336 38.789 38.460 -0.011 0.000 1.126 238 Y HN 0.056 nan 8.280 nan 0.000 0.524 239 V N 0.752 120.652 119.914 -0.023 0.000 2.347 239 V HA 0.499 4.619 4.120 -0.001 0.000 0.280 239 V C 0.002 176.047 176.094 -0.082 0.000 1.021 239 V CA -0.299 61.971 62.300 -0.051 0.000 0.847 239 V CB 1.355 33.171 31.823 -0.011 0.000 0.990 239 V HN 0.182 nan 8.190 nan 0.000 0.444 240 T N 2.823 117.325 114.554 -0.088 0.000 2.932 240 T HA 0.586 4.935 4.350 -0.001 0.000 0.318 240 T C 0.587 175.255 174.700 -0.052 0.000 1.265 240 T CA 0.719 62.778 62.100 -0.068 0.000 1.036 240 T CB 1.448 70.271 68.868 -0.074 0.000 1.209 240 T HN 1.499 nan 8.240 nan 0.000 0.484 241 G N 2.504 111.286 108.800 -0.031 0.000 2.162 241 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.260 241 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.260 241 G C 0.293 175.177 174.900 -0.026 0.000 0.976 241 G CA 0.631 45.718 45.100 -0.022 0.000 0.655 241 G HN 1.277 nan 8.290 nan 0.000 0.533 242 I N -2.221 118.330 120.570 -0.031 0.000 3.062 242 I HA 0.856 5.026 4.170 -0.001 0.000 0.318 242 I C 0.002 176.066 176.117 -0.088 0.000 1.026 242 I CA -0.822 60.455 61.300 -0.039 0.000 1.096 242 I CB 1.888 39.879 38.000 -0.014 0.000 1.348 242 I HN -0.057 nan 8.210 nan 0.000 0.543 243 T N 4.393 118.853 114.554 -0.157 0.000 2.815 243 T HA 0.410 4.760 4.350 -0.001 0.000 0.289 243 T C -0.546 173.905 174.700 -0.415 0.000 1.000 243 T CA -0.299 61.589 62.100 -0.353 0.000 0.958 243 T CB 0.961 69.490 68.868 -0.565 0.000 0.944 243 T HN 0.485 nan 8.240 nan 0.000 0.442 244 L N 4.891 125.933 121.223 -0.302 0.000 2.259 244 L HA 0.526 4.865 4.340 -0.001 0.000 0.288 244 L C -0.952 175.784 176.870 -0.225 0.000 1.051 244 L CA -0.712 54.028 54.840 -0.166 0.000 0.824 244 L CB -0.037 42.012 42.059 -0.018 0.000 1.206 244 L HN 0.579 nan 8.230 nan 0.000 0.429 245 F N 3.875 123.815 119.950 -0.016 0.000 2.427 245 F HA 0.410 4.937 4.527 -0.001 0.000 0.352 245 F C 0.786 176.559 175.800 -0.045 0.000 1.100 245 F CA -0.270 57.706 58.000 -0.040 0.000 1.191 245 F CB 1.252 40.215 39.000 -0.061 0.000 1.128 245 F HN 0.501 nan 8.300 nan 0.000 0.533 246 A N 2.893 125.792 122.820 0.131 0.000 2.709 246 A HA 0.428 4.747 4.320 -0.001 0.000 0.332 246 A C -0.533 177.065 177.584 0.022 0.000 1.241 246 A CA -0.574 51.492 52.037 0.049 0.000 0.782 246 A CB -0.151 18.866 19.000 0.030 0.000 1.109 246 A HN 0.718 nan 8.150 nan 0.000 0.472 247 D N 0.554 120.946 120.400 -0.012 0.000 2.562 247 D HA 0.225 4.865 4.640 -0.001 0.000 0.246 247 D C 0.946 177.158 176.300 -0.148 0.000 1.347 247 D CA 0.482 54.433 54.000 -0.081 0.000 0.800 247 D CB -0.410 40.333 40.800 -0.094 0.000 1.111 247 D HN 1.151 nan 8.370 nan 0.000 0.508 248 G N 0.354 109.059 108.800 -0.159 0.000 2.187 248 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.261 248 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.261 248 G C 1.241 176.050 174.900 -0.152 0.000 1.000 248 G CA 0.748 45.721 45.100 -0.212 0.000 0.718 248 G HN 1.496 nan 8.290 nan 0.000 0.519 249 G N -1.449 107.277 108.800 -0.122 0.000 2.159 249 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.227 249 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.227 249 G C 1.056 175.874 174.900 -0.135 0.000 0.986 249 G CA 1.227 46.263 45.100 -0.107 0.000 0.651 249 G HN 1.196 nan 8.290 nan 0.000 0.523 250 M N 1.112 120.607 119.600 -0.174 0.000 2.106 250 M HA -0.115 4.364 4.480 -0.001 0.000 0.259 250 M C 2.708 178.840 176.300 -0.281 0.000 1.068 250 M CA 2.833 58.007 55.300 -0.210 0.000 1.100 250 M CB -0.263 32.193 32.600 -0.240 0.000 1.351 250 M HN 0.575 nan 8.290 nan 0.000 0.404 251 T N -2.082 112.259 114.554 -0.355 0.000 3.163 251 T HA -0.020 4.329 4.350 -0.001 0.000 0.260 251 T C 1.151 175.655 174.700 -0.327 0.000 1.156 251 T CA 0.383 62.205 62.100 -0.463 0.000 1.072 251 T CB -0.212 68.238 68.868 -0.696 0.000 0.937 251 T HN 0.390 nan 8.240 nan 0.000 0.528 252 Q N 0.609 120.308 119.800 -0.168 0.000 2.247 252 Q HA 0.195 4.535 4.340 -0.001 0.000 0.205 252 Q C -0.738 175.375 176.000 0.189 0.000 0.896 252 Q CA -0.293 55.518 55.803 0.013 0.000 0.950 252 Q CB -0.748 27.991 28.738 0.001 0.000 1.054 252 Q HN 0.776 nan 8.270 nan 0.000 0.482 253 Y N 0.206 120.478 120.300 -0.046 0.000 2.984 253 Y HA -0.183 4.366 4.550 -0.001 0.000 0.132 253 Y C -1.296 174.682 175.900 0.130 0.000 1.924 253 Y CA -0.058 58.076 58.100 0.056 0.000 0.976 253 Y CB -1.378 37.101 38.460 0.031 0.000 1.560 253 Y HN 0.213 nan 8.280 nan 0.000 0.353 254 P HA -0.239 nan 4.420 nan 0.000 0.218 254 P C 1.423 178.795 177.300 0.120 0.000 1.146 254 P CA 2.091 65.250 63.100 0.099 0.000 0.813 254 P CB 0.085 31.797 31.700 0.020 0.000 0.778 255 S N -1.549 114.245 115.700 0.156 0.000 2.507 255 S HA -0.052 4.418 4.470 -0.001 0.000 0.235 255 S C 1.319 175.843 174.600 -0.127 0.000 0.988 255 S CA 0.376 58.580 58.200 0.006 0.000 0.944 255 S CB -1.342 61.829 63.200 -0.049 0.000 0.762 255 S HN 0.011 nan 8.310 nan 0.000 0.526 256 F N 2.069 122.053 119.950 0.057 0.000 2.660 256 F HA 0.382 4.908 4.527 -0.001 0.000 0.302 256 F C 1.326 177.135 175.800 0.016 0.000 1.103 256 F CA -0.612 57.405 58.000 0.028 0.000 1.340 256 F CB -0.236 38.772 39.000 0.013 0.000 1.048 256 F HN 0.179 nan 8.300 nan 0.000 0.551 257 Q N 0.328 120.200 119.800 0.120 0.000 2.421 257 Q HA 0.345 4.685 4.340 -0.001 0.000 0.255 257 Q C 1.142 177.166 176.000 0.042 0.000 1.013 257 Q CA 0.617 56.464 55.803 0.074 0.000 0.895 257 Q CB 0.882 29.647 28.738 0.045 0.000 1.271 257 Q HN 0.350 nan 8.270 nan 0.000 0.460 258 A N 1.341 124.183 122.820 0.036 0.000 2.905 258 A HA -0.184 4.135 4.320 -0.001 0.000 0.260 258 A C 0.932 178.531 177.584 0.025 0.000 1.398 258 A CA 0.964 53.014 52.037 0.022 0.000 0.840 258 A CB -2.404 16.600 19.000 0.007 0.000 1.059 258 A HN 1.579 nan 8.150 nan 0.000 0.647 259 G N -1.652 107.178 108.800 0.050 0.000 2.305 259 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.287 259 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.287 259 G C 0.180 175.107 174.900 0.046 0.000 1.036 259 G CA 1.091 46.226 45.100 0.059 0.000 0.887 259 G HN 1.210 nan 8.290 nan 0.000 0.505 260 R N -0.371 120.141 120.500 0.020 0.000 2.726 260 R HA 0.561 4.900 4.340 -0.001 0.000 0.272 260 R C 1.181 177.451 176.300 -0.050 0.000 1.097 260 R CA 0.600 56.664 56.100 -0.059 0.000 1.198 260 R CB 0.364 30.566 30.300 -0.164 0.000 1.114 260 R HN 1.540 nan 8.270 nan 0.000 0.550 261 G N 0.000 108.746 108.800 -0.091 0.000 5.446 261 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 261 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 261 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 261 G HN 0.000 nan 8.290 nan 0.000 0.925