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 3h65_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAILGAGC YRTHAAAGIT NFMRACEVAK EVGKPEIALT HSSITYGAEL DATA SEQUENCE LHLVPDVKEV IVSDPCFAEE PGLVVIDEFD PKEVMEAHLS GNPESIMPKI DATA SEQUENCE REVVKAKAKE LPKPPKACIH LVHPEDVGLK VTSDDREAVE GADIVITWLP DATA SEQUENCE KGNKQPDIIK KFADAIPEGA IVTHAATIPT TKFAKIFKDL GREDLNITSY DATA SEQUENCE HPGCVPEMKG QVYIAEGYAS EEAVNKLYEI GKIARGKAFK MPANLIGPVC DATA SEQUENCE DMCSAVTATV YAGLLAYRDA VTKILGAPAD FAQMMADEAL TQIHNLMKEK DATA SEQUENCE GIANMEEALD PAALLGTADS MCFGPLAEIL PTALKVLEKH KVVEE 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N 5.708 126.082 120.400 -0.042 0.000 2.213 2 K HA 0.708 5.027 4.320 -0.002 0.000 0.270 2 K C -1.737 174.831 176.600 -0.053 0.000 1.002 2 K CA -0.515 55.744 56.287 -0.047 0.000 0.868 2 K CB 1.067 33.544 32.500 -0.039 0.000 1.093 2 K HN 0.811 nan 8.250 nan 0.000 0.454 3 I N 3.500 124.032 120.570 -0.064 0.000 2.406 3 I HA 0.315 4.484 4.170 -0.002 0.000 0.290 3 I C -0.278 175.801 176.117 -0.063 0.000 0.999 3 I CA -0.859 60.397 61.300 -0.073 0.000 1.124 3 I CB 1.913 39.853 38.000 -0.099 0.000 1.289 3 I HN 0.680 nan 8.210 nan 0.000 0.441 4 A N 7.765 130.553 122.820 -0.054 0.000 2.301 4 A HA 0.787 5.106 4.320 -0.002 0.000 0.312 4 A C -0.531 177.035 177.584 -0.030 0.000 1.182 4 A CA -0.385 51.622 52.037 -0.049 0.000 0.826 4 A CB 0.484 19.447 19.000 -0.062 0.000 1.134 4 A HN 0.696 nan 8.150 nan 0.000 0.501 5 I N 3.091 123.653 120.570 -0.013 0.000 2.382 5 I HA 0.233 4.402 4.170 -0.002 0.000 0.286 5 I C -0.824 175.325 176.117 0.053 0.000 1.002 5 I CA -0.163 61.158 61.300 0.036 0.000 1.135 5 I CB 1.480 39.499 38.000 0.032 0.000 1.288 5 I HN 0.490 nan 8.210 nan 0.000 0.448 6 L N 6.931 128.208 121.223 0.090 0.000 2.270 6 L HA 0.698 5.037 4.340 -0.002 0.000 0.286 6 L C 0.414 177.408 176.870 0.207 0.000 1.059 6 L CA -0.478 54.417 54.840 0.091 0.000 0.839 6 L CB 0.714 42.775 42.059 0.004 0.000 1.221 6 L HN 0.878 nan 8.230 nan 0.000 0.431 7 G N 2.002 110.919 108.800 0.195 0.000 3.438 7 G HA2 0.082 4.041 3.960 -0.002 0.000 0.684 7 G HA3 0.082 4.041 3.960 -0.002 0.000 0.684 7 G C 0.177 175.194 174.900 0.195 0.000 1.192 7 G CA -0.281 44.973 45.100 0.256 0.000 1.013 7 G HN 0.728 nan 8.290 nan 0.000 0.530 8 A N 1.222 124.123 122.820 0.136 0.000 2.081 8 A HA 0.737 5.056 4.320 -0.002 0.000 0.214 8 A C 2.194 179.832 177.584 0.091 0.000 1.158 8 A CA 1.939 54.011 52.037 0.059 0.000 0.724 8 A CB -0.399 18.592 19.000 -0.016 0.000 0.826 8 A HN 3.014 nan 8.150 nan 0.000 0.463 9 G N -2.158 106.793 108.800 0.251 0.000 2.730 9 G HA2 0.013 3.972 3.960 -0.002 0.000 0.686 9 G HA3 0.013 3.972 3.960 -0.002 0.000 0.686 9 G C -0.395 174.679 174.900 0.289 0.000 1.343 9 G CA -0.314 44.999 45.100 0.355 0.000 0.826 9 G HN 1.476 nan 8.290 nan 0.000 0.582 10 C N 0.867 120.286 119.300 0.199 0.000 2.626 10 C HA 0.717 5.176 4.460 -0.002 0.000 0.310 10 C C 1.398 176.243 174.990 -0.241 0.000 1.191 10 C CA -0.621 58.422 59.018 0.042 0.000 1.517 10 C CB 1.015 28.772 27.740 0.027 0.000 2.102 10 C HN 1.015 nan 8.230 nan 0.000 0.479 11 Y N 3.882 123.799 120.300 -0.638 0.000 2.544 11 Y HA 0.077 4.626 4.550 -0.002 0.000 0.286 11 Y C 2.458 178.116 175.900 -0.405 0.000 1.141 11 Y CA 1.792 59.357 58.100 -0.891 0.000 1.299 11 Y CB -0.093 37.833 38.460 -0.891 0.000 1.030 11 Y HN 0.824 nan 8.280 nan 0.000 0.543 12 R N -0.685 119.682 120.500 -0.221 0.000 2.103 12 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 12 R C 1.788 177.989 176.300 -0.164 0.000 1.142 12 R CA 2.093 58.114 56.100 -0.132 0.000 0.960 12 R CB -1.533 28.737 30.300 -0.050 0.000 0.858 12 R HN 0.364 nan 8.270 nan 0.000 0.439 13 T N -2.187 112.280 114.554 -0.146 0.000 3.023 13 T HA -0.021 4.328 4.350 -0.002 0.000 0.266 13 T C 1.557 176.210 174.700 -0.079 0.000 1.093 13 T CA 1.043 63.102 62.100 -0.069 0.000 1.129 13 T CB -0.464 68.400 68.868 -0.005 0.000 0.899 13 T HN 0.521 nan 8.240 nan 0.000 0.491 14 H N 1.137 119.910 119.070 -0.495 0.000 2.363 14 H HA 0.254 4.810 4.556 -0.000 0.000 0.301 14 H C 2.860 177.826 175.328 -0.603 0.000 1.074 14 H CA 0.594 56.253 56.048 -0.649 0.000 1.354 14 H CB -0.133 28.977 29.762 -1.087 0.000 1.397 14 H HN 0.507 nan 8.280 nan 0.000 0.516 15 A N 1.624 124.122 122.820 -0.537 0.000 1.883 15 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 15 A C 2.596 180.127 177.584 -0.088 0.000 1.186 15 A CA 1.644 53.581 52.037 -0.167 0.000 0.624 15 A CB -0.894 18.106 19.000 0.001 0.000 0.822 15 A HN 0.465 nan 8.150 nan 0.000 0.444 16 A N -0.409 122.354 122.820 -0.096 0.000 1.969 16 A HA 0.215 4.534 4.320 -0.002 0.000 0.218 16 A C 2.459 180.008 177.584 -0.057 0.000 1.169 16 A CA 1.881 53.885 52.037 -0.056 0.000 0.635 16 A CB -0.893 18.077 19.000 -0.050 0.000 0.810 16 A HN 1.074 nan 8.150 nan 0.000 0.445 17 A N -1.603 121.168 122.820 -0.082 0.000 1.933 17 A HA 0.285 4.604 4.320 -0.002 0.000 0.218 17 A C 2.194 179.741 177.584 -0.062 0.000 1.175 17 A CA 1.796 53.786 52.037 -0.079 0.000 0.628 17 A CB -1.056 17.876 19.000 -0.113 0.000 0.814 17 A HN 1.935 nan 8.150 nan 0.000 0.444 18 G N -1.098 107.668 108.800 -0.058 0.000 2.159 18 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.256 18 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.256 18 G C 0.600 175.483 174.900 -0.028 0.000 0.977 18 G CA 0.678 45.759 45.100 -0.030 0.000 0.652 18 G HN 1.494 nan 8.290 nan 0.000 0.531 19 I N -1.749 118.793 120.570 -0.046 0.000 4.160 19 I HA 0.434 4.603 4.170 -0.002 0.000 0.325 19 I C 0.460 176.548 176.117 -0.048 0.000 1.455 19 I CA 0.248 61.523 61.300 -0.041 0.000 1.142 19 I CB 0.499 38.472 38.000 -0.046 0.000 1.262 19 I HN 0.215 nan 8.210 nan 0.000 0.483 20 T N -0.412 114.106 114.554 -0.060 0.000 2.949 20 T HA 0.743 5.092 4.350 -0.002 0.000 0.287 20 T C -0.358 174.330 174.700 -0.020 0.000 1.034 20 T CA -0.428 61.628 62.100 -0.072 0.000 1.018 20 T CB 2.260 71.033 68.868 -0.159 0.000 1.135 20 T HN 0.513 nan 8.240 nan 0.000 0.532 21 N N -1.035 117.651 118.700 -0.023 0.000 3.316 21 N HA 0.434 5.173 4.740 -0.002 0.000 0.300 21 N C -1.105 174.333 175.510 -0.120 0.000 1.567 21 N CA -1.277 51.833 53.050 0.100 0.000 0.821 21 N CB 0.084 38.759 38.487 0.314 0.000 1.748 21 N HN 0.491 nan 8.380 nan 0.000 0.603 22 F N -0.356 119.638 119.950 0.073 0.000 2.684 22 F HA 0.378 4.905 4.527 -0.001 0.000 0.298 22 F C 1.748 177.375 175.800 -0.287 0.000 1.120 22 F CA -0.584 57.268 58.000 -0.247 0.000 1.332 22 F CB 0.030 38.777 39.000 -0.423 0.000 0.986 22 F HN 0.388 nan 8.300 nan 0.000 0.524 23 M N 0.969 120.632 119.600 0.106 0.000 2.088 23 M HA -0.249 4.230 4.480 -0.002 0.000 0.256 23 M C 2.536 178.884 176.300 0.081 0.000 1.071 23 M CA 1.955 57.349 55.300 0.155 0.000 1.097 23 M CB -0.214 32.500 32.600 0.190 0.000 1.315 23 M HN 0.107 nan 8.290 nan 0.000 0.406 24 R N 0.014 120.559 120.500 0.075 0.000 2.075 24 R HA 0.088 4.427 4.340 -0.002 0.000 0.232 24 R C 1.986 178.325 176.300 0.066 0.000 1.126 24 R CA 1.966 58.109 56.100 0.071 0.000 0.963 24 R CB -1.124 29.224 30.300 0.080 0.000 0.858 24 R HN 0.431 nan 8.270 nan 0.000 0.435 25 A N -0.087 122.780 122.820 0.078 0.000 1.908 25 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 25 A C 2.518 180.119 177.584 0.029 0.000 1.181 25 A CA 1.688 53.773 52.037 0.080 0.000 0.627 25 A CB -1.150 17.946 19.000 0.160 0.000 0.818 25 A HN 0.560 nan 8.150 nan 0.000 0.445 26 C N -0.635 118.665 119.300 -0.001 0.000 2.429 26 C HA -0.097 4.362 4.460 -0.002 0.000 0.277 26 C C 2.638 177.634 174.990 0.010 0.000 1.262 26 C CA 1.221 60.227 59.018 -0.021 0.000 1.733 26 C CB -1.326 26.391 27.740 -0.038 0.000 2.010 26 C HN 0.697 nan 8.230 nan 0.000 0.483 27 E N 0.282 120.500 120.200 0.029 0.000 2.106 27 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 27 E C 2.113 178.725 176.600 0.020 0.000 0.984 27 E CA 1.051 57.469 56.400 0.030 0.000 0.806 27 E CB -0.103 29.621 29.700 0.040 0.000 0.750 27 E HN 0.484 nan 8.360 nan 0.000 0.458 28 V N 1.373 121.300 119.914 0.023 0.000 2.358 28 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 28 V C 2.318 178.405 176.094 -0.012 0.000 1.047 28 V CA 1.745 64.055 62.300 0.017 0.000 1.035 28 V CB -0.655 31.190 31.823 0.038 0.000 0.658 28 V HN 0.313 nan 8.190 nan 0.000 0.452 29 A N -0.199 122.608 122.820 -0.022 0.000 1.902 29 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 29 A C 2.374 179.934 177.584 -0.041 0.000 1.181 29 A CA 2.197 54.205 52.037 -0.049 0.000 0.623 29 A CB -0.480 18.493 19.000 -0.046 0.000 0.818 29 A HN 0.485 nan 8.150 nan 0.000 0.443 30 K N -0.513 119.875 120.400 -0.019 0.000 2.057 30 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 30 K C 2.047 178.639 176.600 -0.012 0.000 1.050 30 K CA 1.709 57.989 56.287 -0.012 0.000 0.935 30 K CB -0.106 32.395 32.500 0.002 0.000 0.715 30 K HN 0.415 nan 8.250 nan 0.000 0.439 31 E N 0.599 120.794 120.200 -0.008 0.000 2.051 31 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 31 E C 1.639 178.233 176.600 -0.010 0.000 0.991 31 E CA 1.756 58.154 56.400 -0.004 0.000 0.799 31 E CB 0.003 29.705 29.700 0.004 0.000 0.748 31 E HN 0.225 nan 8.360 nan 0.000 0.449 32 V N -3.015 116.884 119.914 -0.025 0.000 3.647 32 V HA 0.432 4.551 4.120 -0.002 0.000 0.279 32 V C 1.301 177.363 176.094 -0.053 0.000 1.314 32 V CA 0.550 62.829 62.300 -0.035 0.000 1.125 32 V CB -0.346 31.448 31.823 -0.050 0.000 0.907 32 V HN 0.353 nan 8.190 nan 0.000 0.434 33 G N 0.670 109.440 108.800 -0.050 0.000 2.176 33 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.252 33 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.252 33 G C 0.035 174.896 174.900 -0.066 0.000 1.024 33 G CA 0.541 45.614 45.100 -0.045 0.000 0.755 33 G HN 0.609 nan 8.290 nan 0.000 0.507 34 K N -0.052 120.288 120.400 -0.100 0.000 2.579 34 K HA 0.314 4.633 4.320 -0.002 0.000 0.225 34 K C -1.834 174.710 176.600 -0.094 0.000 0.992 34 K CA -1.928 54.288 56.287 -0.119 0.000 1.018 34 K CB 2.209 34.573 32.500 -0.227 0.000 1.249 34 K HN -0.061 nan 8.250 nan 0.000 0.489 35 P HA -0.194 nan 4.420 nan 0.000 0.217 35 P C 0.426 177.691 177.300 -0.058 0.000 1.148 35 P CA 1.251 64.320 63.100 -0.052 0.000 0.828 35 P CB 0.411 32.089 31.700 -0.037 0.000 0.783 36 E N -0.642 119.525 120.200 -0.055 0.000 2.160 36 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 36 E C 1.862 178.434 176.600 -0.047 0.000 0.991 36 E CA 0.878 57.252 56.400 -0.044 0.000 0.810 36 E CB -1.018 28.667 29.700 -0.025 0.000 0.742 36 E HN 0.301 nan 8.360 nan 0.000 0.466 37 I N 0.711 121.245 120.570 -0.060 0.000 2.423 37 I HA -0.298 3.871 4.170 -0.002 0.000 0.254 37 I C 2.181 178.282 176.117 -0.027 0.000 1.151 37 I CA 0.922 62.199 61.300 -0.039 0.000 1.421 37 I CB -0.328 37.632 38.000 -0.067 0.000 1.079 37 I HN 0.108 nan 8.210 nan 0.000 0.431 38 A N 0.597 123.381 122.820 -0.061 0.000 2.131 38 A HA -0.101 4.218 4.320 -0.002 0.000 0.220 38 A C 2.042 179.508 177.584 -0.197 0.000 1.158 38 A CA 1.356 53.336 52.037 -0.095 0.000 0.665 38 A CB -0.579 18.351 19.000 -0.117 0.000 0.795 38 A HN 0.509 nan 8.150 nan 0.000 0.460 39 L N 0.021 121.122 121.223 -0.202 0.000 2.693 39 L HA 0.109 4.448 4.340 -0.002 0.000 0.235 39 L C 1.043 177.874 176.870 -0.065 0.000 1.127 39 L CA 0.231 54.853 54.840 -0.363 0.000 0.914 39 L CB -0.207 41.684 42.059 -0.281 0.000 1.193 39 L HN 0.347 nan 8.230 nan 0.000 0.502 40 T N -1.535 113.056 114.554 0.063 0.000 2.860 40 T HA 0.316 4.665 4.350 -0.002 0.000 0.299 40 T C -0.177 174.672 174.700 0.247 0.000 1.045 40 T CA -0.340 61.824 62.100 0.107 0.000 1.071 40 T CB 0.833 69.731 68.868 0.051 0.000 0.985 40 T HN 0.428 nan 8.240 nan 0.000 0.537 41 H N -1.264 117.867 119.070 0.101 0.000 2.949 41 H HA 0.756 5.311 4.556 -0.002 0.000 0.356 41 H C 0.501 175.770 175.328 -0.097 0.000 1.212 41 H CA -0.347 55.740 56.048 0.065 0.000 1.136 41 H CB 0.794 30.647 29.762 0.150 0.000 1.869 41 H HN 0.770 nan 8.280 nan 0.000 0.556 42 S N -0.237 115.434 115.700 -0.048 0.000 3.938 42 S HA -0.350 4.119 4.470 -0.002 0.000 0.624 42 S C 1.557 175.515 174.600 -1.070 0.000 2.186 42 S CA 2.088 60.024 58.200 -0.440 0.000 4.144 42 S CB -2.046 61.048 63.200 -0.178 0.000 0.230 42 S HN 1.372 nan 8.310 nan 0.000 0.755 43 S N 1.400 116.221 115.700 -1.466 0.000 2.522 43 S HA 0.089 4.558 4.470 -0.002 0.000 0.227 43 S C 1.550 175.906 174.600 -0.407 0.000 0.986 43 S CA 0.866 58.429 58.200 -1.062 0.000 0.929 43 S CB -0.365 62.281 63.200 -0.922 0.000 0.769 43 S HN 0.486 nan 8.310 nan 0.000 0.529 44 I N 2.662 123.016 120.570 -0.360 0.000 2.353 44 I HA -0.063 4.106 4.170 -0.002 0.000 0.248 44 I C 2.476 178.553 176.117 -0.067 0.000 1.119 44 I CA 1.005 62.210 61.300 -0.158 0.000 1.417 44 I CB -2.159 35.763 38.000 -0.131 0.000 1.078 44 I HN 0.302 nan 8.210 nan 0.000 0.421 45 T N 0.709 115.206 114.554 -0.095 0.000 2.674 45 T HA -0.195 4.154 4.350 -0.002 0.000 0.265 45 T C 1.943 176.727 174.700 0.140 0.000 1.039 45 T CA 1.313 63.428 62.100 0.024 0.000 1.150 45 T CB -0.372 68.505 68.868 0.016 0.000 0.864 45 T HN 0.078 nan 8.240 nan 0.000 0.427 46 Y N 1.612 121.891 120.300 -0.035 0.000 2.062 46 Y HA -0.166 4.382 4.550 -0.002 0.000 0.276 46 Y C 2.852 178.757 175.900 0.008 0.000 1.189 46 Y CA 0.945 59.065 58.100 0.033 0.000 1.130 46 Y CB -1.382 37.085 38.460 0.013 0.000 0.959 46 Y HN 0.295 nan 8.280 nan 0.000 0.499 47 G N -1.104 107.778 108.800 0.137 0.000 2.404 47 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.215 47 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.215 47 G C 1.954 176.883 174.900 0.049 0.000 1.174 47 G CA 1.237 46.365 45.100 0.046 0.000 0.780 47 G HN 0.498 nan 8.290 nan 0.000 0.537 48 A N 0.971 123.851 122.820 0.099 0.000 1.933 48 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 48 A C 2.154 179.884 177.584 0.244 0.000 1.175 48 A CA 1.982 54.143 52.037 0.206 0.000 0.628 48 A CB -0.400 18.710 19.000 0.184 0.000 0.814 48 A HN 0.471 nan 8.150 nan 0.000 0.444 49 E N -0.217 120.078 120.200 0.159 0.000 2.051 49 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 49 E C 1.940 178.587 176.600 0.078 0.000 0.991 49 E CA 1.295 57.772 56.400 0.129 0.000 0.799 49 E CB -0.304 29.474 29.700 0.129 0.000 0.748 49 E HN 0.623 nan 8.360 nan 0.000 0.449 50 L N 0.355 121.601 121.223 0.037 0.000 2.056 50 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 50 L C 2.466 179.297 176.870 -0.063 0.000 1.078 50 L CA 0.415 55.241 54.840 -0.024 0.000 0.749 50 L CB -0.222 41.797 42.059 -0.066 0.000 0.901 50 L HN 0.166 nan 8.230 nan 0.000 0.433 51 L N -0.830 120.323 121.223 -0.116 0.000 2.056 51 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 51 L C 2.194 178.888 176.870 -0.293 0.000 1.078 51 L CA 2.019 56.704 54.840 -0.259 0.000 0.749 51 L CB -0.423 41.384 42.059 -0.421 0.000 0.901 51 L HN 0.255 nan 8.230 nan 0.000 0.433 52 H N -2.262 116.805 119.070 -0.006 0.000 2.595 52 H HA 0.224 4.779 4.556 -0.002 0.000 0.265 52 H C 1.723 177.048 175.328 -0.005 0.000 0.953 52 H CA 0.617 56.662 56.048 -0.005 0.000 1.197 52 H CB 0.376 30.138 29.762 0.000 0.000 1.438 52 H HN 0.224 nan 8.280 nan 0.000 0.531 53 L N -0.018 121.258 121.223 0.088 0.000 2.575 53 L HA 0.194 4.533 4.340 -0.002 0.000 0.228 53 L C -0.300 176.578 176.870 0.013 0.000 1.075 53 L CA 0.036 54.906 54.840 0.050 0.000 0.867 53 L CB 1.014 43.100 42.059 0.046 0.000 1.097 53 L HN -0.019 nan 8.230 nan 0.000 0.485 54 V N 1.187 121.099 119.914 -0.004 0.000 2.384 54 V HA 0.221 4.340 4.120 -0.002 0.000 0.287 54 V C -1.215 174.863 176.094 -0.026 0.000 1.020 54 V CA -1.159 61.129 62.300 -0.021 0.000 0.850 54 V CB 1.349 33.154 31.823 -0.031 0.000 0.987 54 V HN -0.037 nan 8.190 nan 0.000 0.436 55 P HA -0.167 nan 4.420 nan 0.000 0.214 55 P C 0.895 178.178 177.300 -0.028 0.000 1.163 55 P CA 1.378 64.465 63.100 -0.021 0.000 0.883 55 P CB 0.553 32.243 31.700 -0.016 0.000 0.788 56 D N -0.923 119.460 120.400 -0.029 0.000 2.355 56 D HA 0.011 4.650 4.640 -0.002 0.000 0.218 56 D C 0.086 176.362 176.300 -0.040 0.000 1.004 56 D CA 0.024 54.006 54.000 -0.030 0.000 0.880 56 D CB -0.080 40.704 40.800 -0.026 0.000 0.911 56 D HN -0.115 nan 8.370 nan 0.000 0.528 57 V N 1.914 121.798 119.914 -0.049 0.000 2.421 57 V HA 0.042 4.161 4.120 -0.002 0.000 0.271 57 V C 1.114 177.167 176.094 -0.068 0.000 1.031 57 V CA 0.157 62.419 62.300 -0.063 0.000 1.032 57 V CB 1.127 32.904 31.823 -0.076 0.000 1.009 57 V HN 0.058 nan 8.190 nan 0.000 0.477 58 K N 2.955 123.318 120.400 -0.062 0.000 2.276 58 K HA 0.241 4.560 4.320 -0.002 0.000 0.198 58 K C 0.638 177.196 176.600 -0.071 0.000 1.052 58 K CA 0.446 56.697 56.287 -0.060 0.000 0.984 58 K CB 0.650 33.123 32.500 -0.045 0.000 0.836 58 K HN 0.767 nan 8.250 nan 0.000 0.490 59 E N 0.430 120.587 120.200 -0.072 0.000 2.304 59 E HA 0.289 4.638 4.350 -0.002 0.000 0.277 59 E C -1.625 174.929 176.600 -0.077 0.000 0.898 59 E CA -0.399 55.957 56.400 -0.073 0.000 0.764 59 E CB 2.089 31.754 29.700 -0.058 0.000 1.216 59 E HN -0.282 nan 8.360 nan 0.000 0.419 60 V N 6.117 125.981 119.914 -0.083 0.000 2.376 60 V HA 0.427 4.546 4.120 -0.002 0.000 0.287 60 V C -0.125 175.927 176.094 -0.070 0.000 1.015 60 V CA -0.676 61.578 62.300 -0.077 0.000 0.834 60 V CB 1.350 33.125 31.823 -0.081 0.000 1.001 60 V HN 0.677 nan 8.190 nan 0.000 0.428 61 I N 5.470 126.001 120.570 -0.066 0.000 2.377 61 I HA 0.586 4.755 4.170 -0.002 0.000 0.293 61 I C -0.704 175.379 176.117 -0.058 0.000 0.987 61 I CA -0.488 60.768 61.300 -0.073 0.000 1.185 61 I CB 1.630 39.586 38.000 -0.073 0.000 1.341 61 I HN 0.365 nan 8.210 nan 0.000 0.455 62 V N 6.656 126.532 119.914 -0.063 0.000 2.370 62 V HA 0.363 4.482 4.120 -0.002 0.000 0.283 62 V C 0.084 176.196 176.094 0.030 0.000 1.023 62 V CA -0.347 61.953 62.300 0.001 0.000 0.857 62 V CB 1.288 33.134 31.823 0.039 0.000 0.985 62 V HN 0.764 nan 8.190 nan 0.000 0.443 63 S N 3.835 119.580 115.700 0.075 0.000 2.475 63 S HA 0.631 5.100 4.470 -0.002 0.000 0.298 63 S C -1.124 173.607 174.600 0.218 0.000 1.119 63 S CA -0.485 57.787 58.200 0.120 0.000 1.085 63 S CB 1.028 64.239 63.200 0.017 0.000 1.028 63 S HN 0.906 nan 8.310 nan 0.000 0.489 64 D N 3.037 123.628 120.400 0.318 0.000 2.836 64 D HA 0.309 4.948 4.640 -0.002 0.000 0.215 64 D C -2.412 173.975 176.300 0.145 0.000 1.255 64 D CA -1.432 52.672 54.000 0.174 0.000 0.822 64 D CB 2.305 43.108 40.800 0.006 0.000 1.656 64 D HN 0.202 nan 8.370 nan 0.000 0.511 65 P HA -0.022 nan 4.420 nan 0.000 0.225 65 P C 1.703 179.011 177.300 0.013 0.000 1.148 65 P CA 0.641 63.782 63.100 0.068 0.000 0.779 65 P CB -0.243 31.492 31.700 0.059 0.000 0.780 66 C N -2.789 116.451 119.300 -0.101 0.000 2.411 66 C HA -0.089 4.370 4.460 -0.002 0.000 0.279 66 C C 2.236 177.111 174.990 -0.193 0.000 1.288 66 C CA 0.166 59.065 59.018 -0.197 0.000 1.764 66 C CB -2.520 25.027 27.740 -0.321 0.000 1.974 66 C HN 0.048 nan 8.230 nan 0.000 0.498 67 F N 1.929 121.885 119.950 0.012 0.000 2.604 67 F HA 0.220 4.746 4.527 -0.002 0.000 0.298 67 F C 2.369 178.183 175.800 0.025 0.000 1.131 67 F CA 1.015 59.024 58.000 0.015 0.000 1.457 67 F CB -0.428 38.578 39.000 0.010 0.000 1.095 67 F HN 0.364 nan 8.300 nan 0.000 0.574 68 A N -1.442 121.472 122.820 0.156 0.000 2.535 68 A HA 0.250 4.569 4.320 -0.002 0.000 0.273 68 A C 0.691 178.313 177.584 0.063 0.000 1.267 68 A CA -0.115 51.983 52.037 0.103 0.000 0.940 68 A CB -0.081 18.974 19.000 0.092 0.000 1.101 68 A HN -0.028 nan 8.150 nan 0.000 0.521 69 E N -0.147 120.080 120.200 0.044 0.000 2.281 69 E HA 0.564 4.913 4.350 -0.002 0.000 0.257 69 E C -1.179 175.435 176.600 0.024 0.000 0.971 69 E CA -0.462 55.953 56.400 0.025 0.000 0.839 69 E CB 1.292 30.995 29.700 0.006 0.000 1.238 69 E HN 0.166 nan 8.360 nan 0.000 0.412 70 E N 1.180 121.392 120.200 0.020 0.000 2.216 70 E HA 0.276 4.625 4.350 -0.002 0.000 0.260 70 E C -1.982 174.627 176.600 0.016 0.000 0.880 70 E CA -1.829 54.584 56.400 0.021 0.000 0.765 70 E CB 1.473 31.186 29.700 0.022 0.000 1.174 70 E HN 0.082 nan 8.360 nan 0.000 0.417 71 P HA 0.040 nan 4.420 nan 0.000 0.226 71 P C 0.661 177.971 177.300 0.017 0.000 1.153 71 P CA 1.127 64.240 63.100 0.021 0.000 0.777 71 P CB 0.331 32.045 31.700 0.023 0.000 0.794 72 G N 0.781 109.581 108.800 -0.001 0.000 2.528 72 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.262 72 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.262 72 G C -0.625 174.234 174.900 -0.068 0.000 1.200 72 G CA -0.110 44.968 45.100 -0.036 0.000 0.951 72 G HN 0.477 nan 8.290 nan 0.000 0.566 73 L N 0.582 121.727 121.223 -0.130 0.000 2.500 73 L HA 0.505 4.844 4.340 -0.002 0.000 0.272 73 L C 0.326 177.193 176.870 -0.006 0.000 1.149 73 L CA -0.137 54.615 54.840 -0.147 0.000 0.897 73 L CB 0.657 42.521 42.059 -0.325 0.000 1.178 73 L HN 0.513 nan 8.230 nan 0.000 0.473 74 V N 6.381 126.321 119.914 0.043 0.000 2.357 74 V HA 0.282 4.402 4.120 -0.002 0.000 0.284 74 V C -0.208 175.953 176.094 0.111 0.000 1.018 74 V CA -0.615 61.730 62.300 0.075 0.000 0.841 74 V CB 1.659 33.523 31.823 0.070 0.000 0.991 74 V HN 0.421 nan 8.190 nan 0.000 0.437 75 V N 6.972 126.948 119.914 0.104 0.000 2.350 75 V HA 0.411 4.530 4.120 -0.002 0.000 0.276 75 V C 0.178 176.326 176.094 0.089 0.000 1.028 75 V CA -0.361 62.009 62.300 0.118 0.000 0.860 75 V CB 1.465 33.365 31.823 0.128 0.000 0.990 75 V HN 0.662 nan 8.190 nan 0.000 0.453 76 I N 5.543 126.171 120.570 0.097 0.000 2.308 76 I HA 0.185 4.354 4.170 -0.002 0.000 0.293 76 I C 0.549 176.695 176.117 0.050 0.000 1.078 76 I CA -0.126 61.217 61.300 0.072 0.000 1.292 76 I CB 0.855 38.926 38.000 0.118 0.000 1.423 76 I HN 0.752 nan 8.210 nan 0.000 0.493 77 D N 4.236 124.632 120.400 -0.008 0.000 2.388 77 D HA -0.093 4.546 4.640 -0.002 0.000 0.221 77 D C 1.042 177.274 176.300 -0.114 0.000 1.133 77 D CA -0.152 53.832 54.000 -0.026 0.000 0.831 77 D CB 0.067 40.861 40.800 -0.010 0.000 0.962 77 D HN 0.683 nan 8.370 nan 0.000 0.502 78 E N -0.033 120.007 120.200 -0.267 0.000 2.502 78 E HA -0.002 4.348 4.350 -0.002 0.000 0.194 78 E C -0.493 175.730 176.600 -0.628 0.000 1.062 78 E CA -0.200 55.925 56.400 -0.458 0.000 0.867 78 E CB -0.264 29.099 29.700 -0.562 0.000 0.888 78 E HN 0.174 nan 8.360 nan 0.000 0.510 79 F N 1.961 121.881 119.950 -0.050 0.000 2.415 79 F HA 0.225 4.752 4.527 -0.000 0.000 0.348 79 F C 0.397 176.154 175.800 -0.072 0.000 1.119 79 F CA -1.418 56.542 58.000 -0.067 0.000 1.069 79 F CB 1.067 40.005 39.000 -0.103 0.000 1.124 79 F HN -0.164 nan 8.300 nan 0.000 0.472 80 D N 6.022 126.481 120.400 0.100 0.000 2.358 80 D HA 0.084 4.724 4.640 -0.002 0.000 0.258 80 D C -1.456 174.862 176.300 0.030 0.000 1.223 80 D CA -2.191 51.833 54.000 0.040 0.000 0.886 80 D CB 1.393 42.212 40.800 0.031 0.000 1.120 80 D HN 0.173 nan 8.370 nan 0.000 0.482 81 P HA -0.167 nan 4.420 nan 0.000 0.218 81 P C 0.940 178.223 177.300 -0.029 0.000 1.148 81 P CA 1.235 64.309 63.100 -0.045 0.000 0.822 81 P CB 0.404 32.075 31.700 -0.048 0.000 0.784 82 K N -0.042 120.353 120.400 -0.009 0.000 2.103 82 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 82 K C 2.190 178.800 176.600 0.017 0.000 1.052 82 K CA 1.145 57.432 56.287 0.001 0.000 0.945 82 K CB -0.188 32.313 32.500 0.002 0.000 0.722 82 K HN 0.211 nan 8.250 nan 0.000 0.443 83 E N 0.344 120.560 120.200 0.027 0.000 2.150 83 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 83 E C 1.924 178.560 176.600 0.059 0.000 0.985 83 E CA 0.717 57.144 56.400 0.045 0.000 0.814 83 E CB 0.182 29.918 29.700 0.059 0.000 0.752 83 E HN 0.011 nan 8.360 nan 0.000 0.466 84 V N 0.992 120.931 119.914 0.041 0.000 2.307 84 V HA -0.287 3.832 4.120 -0.002 0.000 0.245 84 V C 2.213 178.391 176.094 0.139 0.000 1.045 84 V CA 1.658 63.993 62.300 0.059 0.000 1.024 84 V CB -0.341 31.414 31.823 -0.114 0.000 0.651 84 V HN 0.324 nan 8.190 nan 0.000 0.449 85 M N 0.188 119.817 119.600 0.048 0.000 2.086 85 M HA -0.224 4.255 4.480 -0.002 0.000 0.261 85 M C 2.314 178.669 176.300 0.091 0.000 1.067 85 M CA 2.425 57.760 55.300 0.059 0.000 1.116 85 M CB -0.631 31.978 32.600 0.015 0.000 1.348 85 M HN 0.584 nan 8.290 nan 0.000 0.407 86 E N 0.908 121.148 120.200 0.066 0.000 2.077 86 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 86 E C 1.971 178.607 176.600 0.061 0.000 0.989 86 E CA 1.432 57.864 56.400 0.054 0.000 0.800 86 E CB -0.333 29.389 29.700 0.035 0.000 0.746 86 E HN 0.459 nan 8.360 nan 0.000 0.452 87 A N 1.095 123.960 122.820 0.076 0.000 1.902 87 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 87 A C 1.796 179.376 177.584 -0.006 0.000 1.181 87 A CA 1.789 53.843 52.037 0.028 0.000 0.623 87 A CB -0.817 18.190 19.000 0.012 0.000 0.818 87 A HN 0.371 nan 8.150 nan 0.000 0.443 88 H N -0.293 118.795 119.070 0.031 0.000 2.307 88 H HA 0.116 4.671 4.556 -0.002 0.000 0.303 88 H C 1.768 177.117 175.328 0.035 0.000 1.073 88 H CA 1.652 57.727 56.048 0.044 0.000 1.338 88 H CB -0.197 29.605 29.762 0.066 0.000 1.389 88 H HN 0.348 nan 8.280 nan 0.000 0.503 89 L N 0.447 121.761 121.223 0.152 0.000 2.551 89 L HA -0.029 4.310 4.340 -0.002 0.000 0.228 89 L C 1.738 178.641 176.870 0.055 0.000 1.153 89 L CA 0.942 55.836 54.840 0.091 0.000 0.851 89 L CB -0.221 41.881 42.059 0.072 0.000 0.959 89 L HN 0.307 nan 8.230 nan 0.000 0.451 90 S N -1.009 114.717 115.700 0.044 0.000 2.575 90 S HA 0.196 4.665 4.470 -0.002 0.000 0.215 90 S C 1.468 176.075 174.600 0.013 0.000 0.966 90 S CA 0.300 58.514 58.200 0.024 0.000 0.911 90 S CB 0.457 63.667 63.200 0.018 0.000 0.780 90 S HN 0.482 nan 8.310 nan 0.000 0.514 91 G N 1.544 110.352 108.800 0.013 0.000 2.143 91 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.248 91 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.248 91 G C 0.031 174.914 174.900 -0.028 0.000 0.991 91 G CA 0.133 45.232 45.100 -0.001 0.000 0.689 91 G HN 0.577 nan 8.290 nan 0.000 0.522 92 N N 0.470 119.140 118.700 -0.051 0.000 2.735 92 N HA 0.345 5.084 4.740 -0.002 0.000 0.312 92 N C -0.565 174.855 175.510 -0.149 0.000 1.843 92 N CA -1.563 51.444 53.050 -0.072 0.000 0.945 92 N CB 0.955 39.418 38.487 -0.040 0.000 1.299 92 N HN 0.149 nan 8.380 nan 0.000 0.489 93 P HA -0.141 nan 4.420 nan 0.000 0.217 93 P C 0.485 177.632 177.300 -0.255 0.000 1.148 93 P CA 1.199 63.987 63.100 -0.520 0.000 0.828 93 P CB 0.491 31.892 31.700 -0.498 0.000 0.783 94 E N -0.036 120.085 120.200 -0.131 0.000 2.511 94 E HA -0.032 4.317 4.350 -0.002 0.000 0.196 94 E C 1.816 178.390 176.600 -0.043 0.000 1.066 94 E CA 0.611 56.972 56.400 -0.064 0.000 0.871 94 E CB -0.527 29.150 29.700 -0.039 0.000 0.863 94 E HN 0.415 nan 8.360 nan 0.000 0.520 95 S N -0.514 115.155 115.700 -0.052 0.000 2.527 95 S HA 0.051 4.520 4.470 -0.002 0.000 0.222 95 S C 1.716 176.312 174.600 -0.008 0.000 0.985 95 S CA 0.095 58.281 58.200 -0.022 0.000 0.921 95 S CB 0.130 63.319 63.200 -0.018 0.000 0.772 95 S HN 0.245 nan 8.310 nan 0.000 0.529 96 I N -1.067 119.489 120.570 -0.023 0.000 4.624 96 I HA 0.285 4.454 4.170 -0.002 0.000 0.327 96 I C 1.604 177.701 176.117 -0.034 0.000 1.295 96 I CA 0.096 61.390 61.300 -0.009 0.000 1.267 96 I CB 0.336 38.339 38.000 0.004 0.000 1.249 96 I HN 0.077 nan 8.210 nan 0.000 0.440 97 M N 1.223 120.818 119.600 -0.009 0.000 2.132 97 M HA 0.007 4.486 4.480 -0.002 0.000 0.263 97 M C -0.577 175.736 176.300 0.021 0.000 1.065 97 M CA 1.841 57.160 55.300 0.032 0.000 1.122 97 M CB -2.307 30.332 32.600 0.065 0.000 1.365 97 M HN 0.040 nan 8.290 nan 0.000 0.411 98 P HA -0.163 nan 4.420 nan 0.000 0.216 98 P C 1.532 178.860 177.300 0.047 0.000 1.150 98 P CA 1.366 64.485 63.100 0.032 0.000 0.837 98 P CB -0.135 31.581 31.700 0.026 0.000 0.786 99 K N -0.039 120.392 120.400 0.051 0.000 2.057 99 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 99 K C 2.007 178.679 176.600 0.120 0.000 1.049 99 K CA 1.239 57.596 56.287 0.117 0.000 0.931 99 K CB -0.617 31.994 32.500 0.185 0.000 0.714 99 K HN 0.007 nan 8.250 nan 0.000 0.440 100 I N 0.946 121.429 120.570 -0.145 0.000 2.118 100 I HA -0.345 3.824 4.170 -0.002 0.000 0.241 100 I C 2.512 178.662 176.117 0.055 0.000 1.070 100 I CA 1.514 62.627 61.300 -0.312 0.000 1.327 100 I CB -0.352 37.343 38.000 -0.509 0.000 1.034 100 I HN 0.206 nan 8.210 nan 0.000 0.405 101 R N 0.483 121.038 120.500 0.091 0.000 2.083 101 R HA -0.177 4.162 4.340 -0.002 0.000 0.237 101 R C 2.244 178.609 176.300 0.108 0.000 1.137 101 R CA 1.374 57.547 56.100 0.122 0.000 0.951 101 R CB -0.360 29.989 30.300 0.081 0.000 0.851 101 R HN 0.371 nan 8.270 nan 0.000 0.434 102 E N 0.345 120.605 120.200 0.100 0.000 2.150 102 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 102 E C 2.180 178.848 176.600 0.114 0.000 0.985 102 E CA 0.784 57.239 56.400 0.091 0.000 0.814 102 E CB -0.126 29.621 29.700 0.079 0.000 0.752 102 E HN 0.140 nan 8.360 nan 0.000 0.466 103 V N 0.907 120.923 119.914 0.170 0.000 2.270 103 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 103 V C 2.563 178.757 176.094 0.166 0.000 1.043 103 V CA 1.243 63.658 62.300 0.191 0.000 1.014 103 V CB -0.522 31.498 31.823 0.329 0.000 0.645 103 V HN 0.053 nan 8.190 nan 0.000 0.447 104 V N -0.060 119.968 119.914 0.190 0.000 2.282 104 V HA -0.347 3.772 4.120 -0.002 0.000 0.249 104 V C 2.422 178.579 176.094 0.106 0.000 1.057 104 V CA 2.345 64.744 62.300 0.164 0.000 1.032 104 V CB -0.807 31.158 31.823 0.236 0.000 0.645 104 V HN 0.536 nan 8.190 nan 0.000 0.447 105 K N 0.206 120.659 120.400 0.088 0.000 2.057 105 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 105 K C 2.310 178.939 176.600 0.048 0.000 1.049 105 K CA 1.519 57.838 56.287 0.053 0.000 0.931 105 K CB -0.495 32.030 32.500 0.041 0.000 0.714 105 K HN 0.489 nan 8.250 nan 0.000 0.440 106 A N 1.547 124.401 122.820 0.058 0.000 1.877 106 A HA -0.228 4.091 4.320 -0.002 0.000 0.216 106 A C 2.065 179.675 177.584 0.044 0.000 1.186 106 A CA 1.834 53.899 52.037 0.047 0.000 0.620 106 A CB -0.391 18.639 19.000 0.050 0.000 0.822 106 A HN 0.127 nan 8.150 nan 0.000 0.443 107 K N 0.092 120.525 120.400 0.056 0.000 2.032 107 K HA -0.054 4.265 4.320 -0.002 0.000 0.209 107 K C 2.007 178.633 176.600 0.043 0.000 1.048 107 K CA 1.695 58.013 56.287 0.051 0.000 0.927 107 K CB -0.572 31.969 32.500 0.067 0.000 0.712 107 K HN 0.346 nan 8.250 nan 0.000 0.441 108 A N 0.877 123.723 122.820 0.043 0.000 2.024 108 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 108 A C 1.861 179.458 177.584 0.022 0.000 1.164 108 A CA 1.730 53.785 52.037 0.030 0.000 0.643 108 A CB -0.446 18.568 19.000 0.023 0.000 0.806 108 A HN 0.330 nan 8.150 nan 0.000 0.451 109 K N -0.099 120.314 120.400 0.022 0.000 2.147 109 K HA -0.170 4.150 4.320 -0.002 0.000 0.205 109 K C 1.616 178.226 176.600 0.017 0.000 1.049 109 K CA 1.518 57.816 56.287 0.017 0.000 0.936 109 K CB -0.110 32.400 32.500 0.017 0.000 0.722 109 K HN 0.889 nan 8.250 nan 0.000 0.446 110 E N 0.475 120.686 120.200 0.020 0.000 2.463 110 E HA 0.066 4.415 4.350 -0.002 0.000 0.193 110 E C 0.079 176.690 176.600 0.019 0.000 1.041 110 E CA -0.021 56.390 56.400 0.018 0.000 0.879 110 E CB 0.184 29.896 29.700 0.019 0.000 0.997 110 E HN 0.136 nan 8.360 nan 0.000 0.478 111 L N 2.337 123.572 121.223 0.020 0.000 2.346 111 L HA 0.495 4.834 4.340 -0.002 0.000 0.274 111 L C -2.194 174.685 176.870 0.016 0.000 1.007 111 L CA -2.570 52.282 54.840 0.020 0.000 0.818 111 L CB 1.750 43.824 42.059 0.025 0.000 1.284 111 L HN -0.037 nan 8.230 nan 0.000 0.424 112 P HA 0.201 nan 4.420 nan 0.000 0.274 112 P C -1.070 176.237 177.300 0.012 0.000 1.246 112 P CA -0.540 62.568 63.100 0.012 0.000 0.795 112 P CB 0.929 32.636 31.700 0.011 0.000 1.006 113 K N 0.900 121.306 120.400 0.010 0.000 2.138 113 K HA 0.299 4.618 4.320 -0.002 0.000 0.251 113 K C -2.100 174.508 176.600 0.013 0.000 1.015 113 K CA -1.556 54.737 56.287 0.010 0.000 0.917 113 K CB -0.567 31.937 32.500 0.007 0.000 1.021 113 K HN 0.360 nan 8.250 nan 0.000 0.485 114 P HA -0.033 nan 4.420 nan 0.000 0.266 114 P C -1.988 175.325 177.300 0.020 0.000 1.195 114 P CA -0.696 62.416 63.100 0.021 0.000 0.768 114 P CB 0.084 31.807 31.700 0.040 0.000 0.838 115 P HA 0.084 nan 4.420 nan 0.000 0.255 115 P C 0.778 178.072 177.300 -0.009 0.000 1.248 115 P CA 0.711 63.814 63.100 0.005 0.000 0.807 115 P CB 0.366 32.075 31.700 0.015 0.000 1.150 116 K N 0.223 120.624 120.400 0.001 0.000 2.097 116 K HA 0.098 4.417 4.320 -0.002 0.000 0.206 116 K C 0.927 177.525 176.600 -0.004 0.000 1.049 116 K CA 1.054 57.342 56.287 0.001 0.000 0.933 116 K CB -0.034 32.471 32.500 0.008 0.000 0.717 116 K HN 0.143 nan 8.250 nan 0.000 0.442 117 A N 0.365 123.185 122.820 -0.000 0.000 2.427 117 A HA 0.476 4.795 4.320 -0.002 0.000 0.298 117 A C -1.247 176.346 177.584 0.014 0.000 1.036 117 A CA -0.771 51.268 52.037 0.004 0.000 0.701 117 A CB 1.359 20.369 19.000 0.018 0.000 1.250 117 A HN 0.200 nan 8.150 nan 0.000 0.412 118 C N 2.707 122.020 119.300 0.023 0.000 2.364 118 C HA 0.549 5.008 4.460 -0.002 0.000 0.324 118 C C 0.073 175.184 174.990 0.202 0.000 1.234 118 C CA -0.516 58.561 59.018 0.098 0.000 1.417 118 C CB -0.134 27.667 27.740 0.101 0.000 2.101 118 C HN 0.718 nan 8.230 nan 0.000 0.466 119 I N 4.752 125.414 120.570 0.154 0.000 2.352 119 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 119 I C 0.448 176.653 176.117 0.147 0.000 1.036 119 I CA 0.544 61.934 61.300 0.150 0.000 1.336 119 I CB 0.211 38.262 38.000 0.086 0.000 1.407 119 I HN 0.638 nan 8.210 nan 0.000 0.497 120 H N 5.966 125.117 119.070 0.136 0.000 2.894 120 H HA 0.424 4.979 4.556 -0.001 0.000 0.368 120 H C 0.235 175.618 175.328 0.092 0.000 1.181 120 H CA -0.772 55.384 56.048 0.180 0.000 1.146 120 H CB 2.817 32.636 29.762 0.096 0.000 1.839 120 H HN 0.491 nan 8.280 nan 0.000 0.557 121 L N 0.989 122.312 121.223 0.167 0.000 2.590 121 L HA 0.212 4.551 4.340 -0.002 0.000 0.227 121 L C 0.233 177.150 176.870 0.078 0.000 1.099 121 L CA 0.304 55.188 54.840 0.074 0.000 0.872 121 L CB 0.848 42.861 42.059 -0.076 0.000 1.088 121 L HN 0.119 nan 8.230 nan 0.000 0.479 122 V N -1.060 118.924 119.914 0.117 0.000 2.969 122 V HA 0.336 4.455 4.120 -0.002 0.000 0.304 122 V C -0.802 175.362 176.094 0.117 0.000 1.192 122 V CA -0.780 61.579 62.300 0.099 0.000 0.962 122 V CB 2.405 34.260 31.823 0.053 0.000 1.045 122 V HN 0.076 nan 8.190 nan 0.000 0.428 123 H N 6.625 125.719 119.070 0.041 0.000 2.848 123 H HA 0.237 4.792 4.556 -0.001 0.000 0.341 123 H C -1.898 173.434 175.328 0.007 0.000 1.060 123 H CA -0.583 55.476 56.048 0.018 0.000 1.444 123 H CB 2.132 31.907 29.762 0.020 0.000 1.446 123 H HN 0.468 nan 8.280 nan 0.000 0.583 124 P HA -0.145 nan 4.420 nan 0.000 0.217 124 P C 0.933 178.323 177.300 0.149 0.000 1.148 124 P CA 1.410 64.537 63.100 0.044 0.000 0.828 124 P CB 0.258 31.931 31.700 -0.044 0.000 0.783 125 E N -0.739 119.661 120.200 0.333 0.000 2.204 125 E HA -0.142 4.207 4.350 -0.002 0.000 0.194 125 E C 1.020 177.659 176.600 0.065 0.000 0.989 125 E CA 0.770 57.239 56.400 0.116 0.000 0.824 125 E CB -0.396 29.291 29.700 -0.022 0.000 0.756 125 E HN 0.350 nan 8.360 nan 0.000 0.477 126 D N 0.276 120.732 120.400 0.094 0.000 2.363 126 D HA -0.074 4.565 4.640 -0.002 0.000 0.220 126 D C 1.376 177.712 176.300 0.060 0.000 0.994 126 D CA 0.544 54.578 54.000 0.056 0.000 0.890 126 D CB 0.536 41.368 40.800 0.053 0.000 0.906 126 D HN 0.157 nan 8.370 nan 0.000 0.530 127 V N -3.737 116.229 119.914 0.086 0.000 3.214 127 V HA 0.578 4.697 4.120 -0.002 0.000 0.330 127 V C 1.302 177.514 176.094 0.197 0.000 1.403 127 V CA 0.163 62.538 62.300 0.125 0.000 1.143 127 V CB 0.136 32.027 31.823 0.114 0.000 1.098 127 V HN 0.126 nan 8.190 nan 0.000 0.463 128 G N 0.793 109.657 108.800 0.107 0.000 2.157 128 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 128 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 128 G C -0.060 174.835 174.900 -0.009 0.000 0.979 128 G CA 0.323 45.456 45.100 0.055 0.000 0.650 128 G HN 0.594 nan 8.290 nan 0.000 0.529 129 L N 0.424 121.648 121.223 0.001 0.000 2.395 129 L HA 0.430 4.769 4.340 -0.002 0.000 0.269 129 L C 1.022 177.860 176.870 -0.053 0.000 1.133 129 L CA -0.584 54.235 54.840 -0.035 0.000 0.812 129 L CB 0.665 42.709 42.059 -0.025 0.000 1.125 129 L HN 0.021 nan 8.230 nan 0.000 0.452 130 K N 1.688 122.041 120.400 -0.078 0.000 2.202 130 K HA 0.489 4.808 4.320 -0.002 0.000 0.264 130 K C -0.511 175.987 176.600 -0.171 0.000 1.010 130 K CA -0.482 55.741 56.287 -0.107 0.000 0.940 130 K CB 1.754 34.197 32.500 -0.095 0.000 0.983 130 K HN 0.468 nan 8.250 nan 0.000 0.475 131 V N -1.978 117.778 119.914 -0.263 0.000 2.914 131 V HA 0.785 4.904 4.120 -0.002 0.000 0.314 131 V C -0.500 175.339 176.094 -0.426 0.000 1.084 131 V CA -0.449 61.536 62.300 -0.524 0.000 0.963 131 V CB 1.968 33.145 31.823 -1.075 0.000 1.025 131 V HN 0.876 nan 8.190 nan 0.000 0.432 132 T N 0.927 115.243 114.554 -0.397 0.000 2.769 132 T HA 0.491 4.840 4.350 -0.002 0.000 0.306 132 T C 0.483 175.207 174.700 0.040 0.000 1.400 132 T CA 0.279 62.286 62.100 -0.154 0.000 1.007 132 T CB 1.762 70.584 68.868 -0.078 0.000 1.392 132 T HN 1.572 nan 8.240 nan 0.000 0.500 133 S N 0.573 116.334 115.700 0.102 0.000 2.540 133 S HA 0.248 4.717 4.470 -0.002 0.000 0.218 133 S C 0.138 174.799 174.600 0.101 0.000 0.977 133 S CA -0.194 58.104 58.200 0.163 0.000 0.918 133 S CB 0.116 63.409 63.200 0.156 0.000 0.806 133 S HN 0.636 nan 8.310 nan 0.000 0.496 134 D N 1.977 122.414 120.400 0.061 0.000 2.443 134 D HA 0.275 4.914 4.640 -0.002 0.000 0.221 134 D C -0.010 176.306 176.300 0.026 0.000 1.097 134 D CA -0.345 53.684 54.000 0.049 0.000 0.865 134 D CB 0.951 41.772 40.800 0.036 0.000 1.034 134 D HN -0.131 nan 8.370 nan 0.000 0.511 135 D N 2.852 123.270 120.400 0.030 0.000 2.182 135 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 135 D C 1.735 177.994 176.300 -0.067 0.000 0.986 135 D CA 0.924 54.880 54.000 -0.074 0.000 0.847 135 D CB 0.300 41.064 40.800 -0.060 0.000 0.942 135 D HN 0.499 nan 8.370 nan 0.000 0.467 136 R N 0.497 121.033 120.500 0.060 0.000 2.090 136 R HA -0.037 4.302 4.340 -0.002 0.000 0.228 136 R C 2.216 178.538 176.300 0.037 0.000 1.110 136 R CA 0.726 56.880 56.100 0.090 0.000 0.973 136 R CB -0.156 30.213 30.300 0.115 0.000 0.869 136 R HN 0.264 nan 8.270 nan 0.000 0.440 137 E N 1.066 121.278 120.200 0.019 0.000 2.085 137 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 137 E C 1.911 178.499 176.600 -0.020 0.000 0.994 137 E CA 1.360 57.760 56.400 0.001 0.000 0.801 137 E CB -0.014 29.684 29.700 -0.004 0.000 0.743 137 E HN 0.362 nan 8.360 nan 0.000 0.453 138 A N 0.855 123.650 122.820 -0.041 0.000 1.877 138 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 138 A C 2.403 179.950 177.584 -0.061 0.000 1.186 138 A CA 1.886 53.886 52.037 -0.063 0.000 0.620 138 A CB -0.866 18.080 19.000 -0.089 0.000 0.822 138 A HN 0.335 nan 8.150 nan 0.000 0.443 139 V N -1.425 118.448 119.914 -0.068 0.000 3.217 139 V HA 0.015 4.135 4.120 -0.002 0.000 0.264 139 V C 0.934 177.034 176.094 0.010 0.000 1.135 139 V CA 1.056 63.337 62.300 -0.032 0.000 1.142 139 V CB -0.902 30.914 31.823 -0.011 0.000 0.754 139 V HN 0.538 nan 8.190 nan 0.000 0.484 140 E N 2.133 122.339 120.200 0.010 0.000 2.415 140 E HA 0.208 4.557 4.350 -0.002 0.000 0.260 140 E C 1.224 177.826 176.600 0.003 0.000 1.016 140 E CA 0.924 57.334 56.400 0.016 0.000 0.924 140 E CB 0.297 30.006 29.700 0.015 0.000 0.961 140 E HN 0.860 nan 8.360 nan 0.000 0.459 141 G N 3.151 111.955 108.800 0.006 0.000 2.166 141 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 141 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 141 G C 0.353 175.247 174.900 -0.010 0.000 0.986 141 G CA 0.397 45.496 45.100 -0.002 0.000 0.683 141 G HN 0.884 nan 8.290 nan 0.000 0.527 142 A N -0.107 122.708 122.820 -0.009 0.000 2.366 142 A HA 0.594 4.913 4.320 -0.002 0.000 0.272 142 A C 1.118 178.692 177.584 -0.016 0.000 1.135 142 A CA 0.467 52.493 52.037 -0.019 0.000 0.804 142 A CB 0.435 19.422 19.000 -0.022 0.000 1.064 142 A HN 0.217 nan 8.150 nan 0.000 0.499 143 D N 1.418 121.803 120.400 -0.025 0.000 2.183 143 D HA 0.082 4.721 4.640 -0.002 0.000 0.205 143 D C 0.258 176.541 176.300 -0.028 0.000 0.962 143 D CA 1.386 55.372 54.000 -0.023 0.000 0.849 143 D CB 0.245 41.029 40.800 -0.027 0.000 0.978 143 D HN 0.578 nan 8.370 nan 0.000 0.488 144 I N 1.097 121.643 120.570 -0.041 0.000 2.545 144 I HA 0.215 4.384 4.170 -0.002 0.000 0.292 144 I C -0.762 175.331 176.117 -0.041 0.000 1.040 144 I CA -0.817 60.453 61.300 -0.050 0.000 1.068 144 I CB 3.068 41.010 38.000 -0.097 0.000 1.251 144 I HN -0.396 nan 8.210 nan 0.000 0.424 145 V N 6.977 126.888 119.914 -0.006 0.000 2.326 145 V HA 0.408 4.527 4.120 -0.002 0.000 0.281 145 V C 0.049 176.187 176.094 0.073 0.000 1.015 145 V CA -0.368 61.950 62.300 0.030 0.000 0.823 145 V CB 1.478 33.345 31.823 0.074 0.000 1.009 145 V HN 0.480 nan 8.190 nan 0.000 0.436 146 I N 5.148 125.743 120.570 0.043 0.000 2.304 146 I HA 0.335 4.504 4.170 -0.002 0.000 0.291 146 I C 0.742 176.989 176.117 0.216 0.000 1.018 146 I CA -0.011 61.345 61.300 0.094 0.000 1.260 146 I CB 1.662 39.651 38.000 -0.019 0.000 1.390 146 I HN 0.671 nan 8.210 nan 0.000 0.475 147 T N 3.203 117.937 114.554 0.299 0.000 2.902 147 T HA 0.326 4.675 4.350 -0.002 0.000 0.283 147 T C -0.590 174.355 174.700 0.409 0.000 1.009 147 T CA -0.581 61.729 62.100 0.349 0.000 1.051 147 T CB 1.853 70.991 68.868 0.450 0.000 0.999 147 T HN 0.690 nan 8.240 nan 0.000 0.474 148 W N 5.415 126.801 121.300 0.143 0.000 1.713 148 W HA 0.416 5.074 4.660 -0.003 0.000 0.303 148 W C -2.171 174.405 176.519 0.094 0.000 0.915 148 W CA -0.894 56.515 57.345 0.107 0.000 1.751 148 W CB 0.396 29.917 29.460 0.100 0.000 1.955 148 W HN 0.626 nan 8.180 nan 0.000 0.405 149 L N 4.156 125.424 121.223 0.074 0.000 2.334 149 L HA 0.580 4.919 4.340 -0.002 0.000 0.270 149 L C -1.656 175.198 176.870 -0.027 0.000 1.018 149 L CA -2.134 52.758 54.840 0.087 0.000 0.811 149 L CB 1.486 43.645 42.059 0.166 0.000 1.271 149 L HN -0.027 nan 8.230 nan 0.000 0.443 150 P HA 0.075 nan 4.420 nan 0.000 0.269 150 P C -1.370 175.904 177.300 -0.043 0.000 1.209 150 P CA -0.449 62.633 63.100 -0.030 0.000 0.776 150 P CB 0.236 31.938 31.700 0.003 0.000 0.876 151 K N 0.906 121.265 120.400 -0.067 0.000 2.168 151 K HA 0.670 4.989 4.320 -0.002 0.000 0.258 151 K C 0.845 177.423 176.600 -0.036 0.000 1.010 151 K CA -0.325 55.927 56.287 -0.059 0.000 0.929 151 K CB -0.192 32.264 32.500 -0.074 0.000 0.998 151 K HN 0.835 nan 8.250 nan 0.000 0.479 152 G N 0.670 109.451 108.800 -0.032 0.000 2.298 152 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.309 152 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.309 152 G C -1.076 173.812 174.900 -0.021 0.000 1.279 152 G CA -0.327 44.758 45.100 -0.024 0.000 1.042 152 G HN 0.796 nan 8.290 nan 0.000 0.480 153 N N -0.113 118.576 118.700 -0.019 0.000 2.273 153 N HA 0.194 4.933 4.740 -0.002 0.000 0.231 153 N C 1.110 176.608 175.510 -0.020 0.000 1.134 153 N CA 0.007 53.044 53.050 -0.022 0.000 0.856 153 N CB 0.873 39.346 38.487 -0.023 0.000 1.068 153 N HN 0.441 nan 8.380 nan 0.000 0.510 154 K N 0.555 120.950 120.400 -0.010 0.000 2.228 154 K HA 0.041 4.361 4.320 -0.002 0.000 0.202 154 K C 1.359 177.960 176.600 0.000 0.000 1.051 154 K CA 0.579 56.866 56.287 -0.001 0.000 0.960 154 K CB 0.210 32.718 32.500 0.013 0.000 0.743 154 K HN 0.473 nan 8.250 nan 0.000 0.458 155 Q N 0.173 119.975 119.800 0.004 0.000 2.079 155 Q HA -0.095 4.244 4.340 -0.002 0.000 0.200 155 Q C -0.857 175.107 176.000 -0.060 0.000 0.974 155 Q CA 1.164 56.978 55.803 0.018 0.000 0.840 155 Q CB -0.919 27.861 28.738 0.070 0.000 0.898 155 Q HN 0.175 nan 8.270 nan 0.000 0.430 156 P HA -0.177 nan 4.420 nan 0.000 0.215 156 P C 0.540 177.739 177.300 -0.167 0.000 1.157 156 P CA 1.420 64.420 63.100 -0.167 0.000 0.874 156 P CB -0.060 31.562 31.700 -0.129 0.000 0.790 157 D N -1.181 119.158 120.400 -0.102 0.000 2.219 157 D HA -0.061 4.578 4.640 -0.002 0.000 0.205 157 D C 1.996 178.251 176.300 -0.074 0.000 0.970 157 D CA 0.836 54.786 54.000 -0.084 0.000 0.851 157 D CB -0.438 40.335 40.800 -0.045 0.000 0.943 157 D HN 0.222 nan 8.370 nan 0.000 0.488 158 I N 0.628 121.173 120.570 -0.042 0.000 2.202 158 I HA -0.202 3.967 4.170 -0.002 0.000 0.242 158 I C 2.399 178.449 176.117 -0.112 0.000 1.091 158 I CA 0.733 62.054 61.300 0.035 0.000 1.368 158 I CB -0.086 38.000 38.000 0.144 0.000 1.058 158 I HN -0.083 nan 8.210 nan 0.000 0.410 159 I N 1.303 121.676 120.570 -0.328 0.000 2.226 159 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 159 I C 2.619 178.209 176.117 -0.879 0.000 1.100 159 I CA 1.439 62.196 61.300 -0.904 0.000 1.374 159 I CB -0.508 37.064 38.000 -0.714 0.000 1.057 159 I HN 0.291 nan 8.210 nan 0.000 0.413 160 K N 1.663 121.774 120.400 -0.482 0.000 2.218 160 K HA -0.223 4.096 4.320 -0.002 0.000 0.205 160 K C 1.848 178.292 176.600 -0.261 0.000 1.046 160 K CA 1.565 57.652 56.287 -0.332 0.000 0.933 160 K CB -0.299 32.076 32.500 -0.208 0.000 0.728 160 K HN 0.261 nan 8.250 nan 0.000 0.454 161 K N 0.101 120.357 120.400 -0.241 0.000 2.288 161 K HA -0.056 4.263 4.320 -0.002 0.000 0.201 161 K C 1.119 177.742 176.600 0.038 0.000 1.048 161 K CA 1.275 57.524 56.287 -0.063 0.000 0.956 161 K CB 0.037 32.558 32.500 0.035 0.000 0.746 161 K HN 0.465 nan 8.250 nan 0.000 0.461 162 F N -3.927 116.043 119.950 0.034 0.000 2.856 162 F HA 0.487 5.013 4.527 -0.002 0.000 0.338 162 F C 1.309 177.157 175.800 0.080 0.000 1.100 162 F CA -0.545 57.489 58.000 0.058 0.000 1.150 162 F CB -0.220 38.826 39.000 0.076 0.000 1.101 162 F HN -0.228 nan 8.300 nan 0.000 0.548 163 A N 1.631 124.356 122.820 -0.159 0.000 2.015 163 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 163 A C 1.930 179.591 177.584 0.128 0.000 1.163 163 A CA 1.799 53.867 52.037 0.051 0.000 0.646 163 A CB -0.966 17.980 19.000 -0.089 0.000 0.806 163 A HN 0.575 nan 8.150 nan 0.000 0.448 164 D N 0.098 120.541 120.400 0.071 0.000 2.310 164 D HA 0.042 4.681 4.640 -0.002 0.000 0.212 164 D C 1.463 177.818 176.300 0.091 0.000 0.965 164 D CA 1.117 55.158 54.000 0.069 0.000 0.879 164 D CB -0.196 40.627 40.800 0.039 0.000 0.921 164 D HN 0.408 nan 8.370 nan 0.000 0.510 165 A N 0.516 123.416 122.820 0.134 0.000 2.195 165 A HA 0.224 4.543 4.320 -0.002 0.000 0.210 165 A C 1.350 179.007 177.584 0.122 0.000 1.165 165 A CA -0.379 51.732 52.037 0.124 0.000 0.806 165 A CB -0.173 18.910 19.000 0.139 0.000 0.847 165 A HN 0.160 nan 8.150 nan 0.000 0.482 166 I N 1.721 122.386 120.570 0.158 0.000 2.556 166 I HA 0.129 4.298 4.170 -0.002 0.000 0.284 166 I C -2.224 173.935 176.117 0.069 0.000 1.114 166 I CA -1.769 59.605 61.300 0.123 0.000 1.418 166 I CB 0.599 38.693 38.000 0.157 0.000 1.394 166 I HN 0.041 nan 8.210 nan 0.000 0.552 167 P HA -0.033 nan 4.420 nan 0.000 0.266 167 P C -0.305 177.006 177.300 0.018 0.000 1.193 167 P CA -0.120 62.996 63.100 0.026 0.000 0.770 167 P CB 0.395 32.104 31.700 0.014 0.000 0.836 168 E N 1.565 121.775 120.200 0.017 0.000 2.558 168 E HA 0.077 4.426 4.350 -0.002 0.000 0.255 168 E C 1.184 177.786 176.600 0.004 0.000 0.968 168 E CA 1.094 57.501 56.400 0.012 0.000 0.939 168 E CB -0.337 29.371 29.700 0.013 0.000 0.921 168 E HN 0.791 nan 8.360 nan 0.000 0.477 169 G N 2.616 111.415 108.800 -0.002 0.000 2.155 169 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.257 169 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.257 169 G C 0.341 175.235 174.900 -0.010 0.000 0.983 169 G CA 0.180 45.277 45.100 -0.005 0.000 0.676 169 G HN 0.793 nan 8.290 nan 0.000 0.528 170 A N -0.426 122.385 122.820 -0.016 0.000 2.406 170 A HA 0.658 4.977 4.320 -0.002 0.000 0.243 170 A C 0.744 178.312 177.584 -0.027 0.000 1.082 170 A CA 0.049 52.075 52.037 -0.017 0.000 0.786 170 A CB 0.310 19.303 19.000 -0.012 0.000 1.029 170 A HN 0.831 nan 8.150 nan 0.000 0.495 171 I N 1.172 121.734 120.570 -0.014 0.000 2.416 171 I HA 0.284 4.453 4.170 -0.002 0.000 0.288 171 I C -0.658 175.462 176.117 0.004 0.000 1.051 171 I CA -0.086 61.214 61.300 0.001 0.000 1.375 171 I CB 0.945 38.951 38.000 0.010 0.000 1.407 171 I HN 0.207 nan 8.210 nan 0.000 0.516 172 V N 4.873 124.799 119.914 0.021 0.000 2.483 172 V HA 0.445 4.564 4.120 -0.002 0.000 0.297 172 V C 0.101 176.369 176.094 0.291 0.000 1.027 172 V CA -0.534 61.819 62.300 0.088 0.000 0.855 172 V CB 1.886 33.609 31.823 -0.166 0.000 0.995 172 V HN 0.873 nan 8.190 nan 0.000 0.424 173 T N 1.116 115.857 114.554 0.312 0.000 2.912 173 T HA 0.825 5.175 4.350 -0.002 0.000 0.288 173 T C -0.617 174.126 174.700 0.070 0.000 1.030 173 T CA -0.622 61.610 62.100 0.220 0.000 1.020 173 T CB 1.866 70.814 68.868 0.133 0.000 1.056 173 T HN 0.955 nan 8.240 nan 0.000 0.480 174 H N 0.566 119.457 119.070 -0.299 0.000 2.737 174 H HA 0.916 5.471 4.556 -0.002 0.000 0.358 174 H C 0.007 175.259 175.328 -0.127 0.000 1.187 174 H CA -0.946 54.789 56.048 -0.521 0.000 1.221 174 H CB 1.225 30.272 29.762 -1.192 0.000 1.799 174 H HN 0.923 nan 8.280 nan 0.000 0.568 175 A N 0.478 123.254 122.820 -0.074 0.000 3.521 175 A HA 0.681 5.000 4.320 -0.002 0.000 0.181 175 A C 1.549 178.915 177.584 -0.363 0.000 1.386 175 A CA -0.444 51.468 52.037 -0.209 0.000 0.873 175 A CB -0.395 18.467 19.000 -0.230 0.000 1.634 175 A HN 1.037 nan 8.150 nan 0.000 0.551 176 A N -0.944 121.428 122.820 -0.745 0.000 2.121 176 A HA 0.054 4.373 4.320 -0.002 0.000 0.218 176 A C 1.802 179.229 177.584 -0.261 0.000 1.154 176 A CA 2.244 53.909 52.037 -0.620 0.000 0.679 176 A CB -1.321 17.337 19.000 -0.570 0.000 0.795 176 A HN 1.214 nan 8.150 nan 0.000 0.458 177 T N -2.742 111.650 114.554 -0.270 0.000 3.118 177 T HA 0.397 4.746 4.350 -0.002 0.000 0.260 177 T C 0.395 175.019 174.700 -0.127 0.000 1.139 177 T CA 0.531 62.518 62.100 -0.190 0.000 1.085 177 T CB -0.261 68.480 68.868 -0.212 0.000 0.934 177 T HN 0.381 nan 8.240 nan 0.000 0.518 178 I N 1.115 121.602 120.570 -0.139 0.000 2.692 178 I HA 0.442 4.611 4.170 -0.002 0.000 0.293 178 I C -2.961 172.992 176.117 -0.273 0.000 1.200 178 I CA -3.017 58.179 61.300 -0.173 0.000 1.036 178 I CB 2.657 40.566 38.000 -0.152 0.000 1.258 178 I HN -0.149 nan 8.210 nan 0.000 0.421 179 P HA 0.269 nan 4.420 nan 0.000 0.274 179 P C 0.244 177.361 177.300 -0.304 0.000 1.237 179 P CA -0.244 62.769 63.100 -0.145 0.000 0.793 179 P CB 0.642 32.311 31.700 -0.051 0.000 0.977 180 T N -0.853 113.627 114.554 -0.124 0.000 2.788 180 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 180 T C 1.688 176.245 174.700 -0.237 0.000 1.044 180 T CA 2.244 64.323 62.100 -0.034 0.000 1.139 180 T CB -1.084 67.962 68.868 0.298 0.000 0.867 180 T HN 0.638 nan 8.240 nan 0.000 0.454 181 T N 1.124 115.546 114.554 -0.220 0.000 2.777 181 T HA -0.034 4.315 4.350 -0.002 0.000 0.266 181 T C 1.871 176.467 174.700 -0.172 0.000 1.040 181 T CA 0.811 62.740 62.100 -0.286 0.000 1.141 181 T CB -0.264 68.575 68.868 -0.049 0.000 0.868 181 T HN 0.362 nan 8.240 nan 0.000 0.444 182 K N 0.121 120.464 120.400 -0.096 0.000 2.025 182 K HA 0.042 4.361 4.320 -0.002 0.000 0.207 182 K C 1.995 178.584 176.600 -0.019 0.000 1.049 182 K CA 1.339 57.593 56.287 -0.055 0.000 0.933 182 K CB -0.477 31.996 32.500 -0.045 0.000 0.714 182 K HN 0.281 nan 8.250 nan 0.000 0.438 183 F N 1.951 121.790 119.950 -0.185 0.000 2.095 183 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 183 F C 2.259 178.104 175.800 0.076 0.000 1.104 183 F CA 1.542 59.495 58.000 -0.078 0.000 1.232 183 F CB -0.439 38.476 39.000 -0.142 0.000 0.987 183 F HN 0.004 nan 8.300 nan 0.000 0.475 184 A N -0.456 122.373 122.820 0.015 0.000 1.969 184 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 184 A C 2.105 179.695 177.584 0.009 0.000 1.169 184 A CA 1.773 53.803 52.037 -0.012 0.000 0.635 184 A CB -0.677 18.166 19.000 -0.261 0.000 0.810 184 A HN 0.320 nan 8.150 nan 0.000 0.445 185 K N 0.459 120.826 120.400 -0.055 0.000 2.148 185 K HA 0.030 4.349 4.320 -0.002 0.000 0.204 185 K C 1.505 178.051 176.600 -0.090 0.000 1.050 185 K CA 1.286 57.547 56.287 -0.043 0.000 0.942 185 K CB -0.579 31.892 32.500 -0.047 0.000 0.724 185 K HN 0.541 nan 8.250 nan 0.000 0.446 186 I N -0.296 120.164 120.570 -0.182 0.000 2.226 186 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 186 I C 1.622 177.493 176.117 -0.409 0.000 1.100 186 I CA 1.238 62.332 61.300 -0.344 0.000 1.374 186 I CB -0.302 37.385 38.000 -0.523 0.000 1.057 186 I HN 0.024 nan 8.210 nan 0.000 0.413 187 F N 1.015 120.831 119.950 -0.223 0.000 2.259 187 F HA -0.139 4.386 4.527 -0.002 0.000 0.298 187 F C 2.540 178.281 175.800 -0.098 0.000 1.088 187 F CA 1.228 59.125 58.000 -0.172 0.000 1.358 187 F CB -0.505 38.383 39.000 -0.187 0.000 1.040 187 F HN -0.065 nan 8.300 nan 0.000 0.505 188 K N 0.526 120.978 120.400 0.086 0.000 2.026 188 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 188 K C 1.477 178.084 176.600 0.012 0.000 1.048 188 K CA 1.981 58.301 56.287 0.055 0.000 0.929 188 K CB -0.186 32.346 32.500 0.053 0.000 0.713 188 K HN 0.073 nan 8.250 nan 0.000 0.439 189 D N 0.614 120.997 120.400 -0.029 0.000 2.264 189 D HA -0.097 4.542 4.640 -0.002 0.000 0.208 189 D C 1.498 177.764 176.300 -0.057 0.000 0.966 189 D CA 0.835 54.806 54.000 -0.048 0.000 0.864 189 D CB 0.111 40.866 40.800 -0.074 0.000 0.933 189 D HN 0.274 nan 8.370 nan 0.000 0.499 190 L N -0.536 120.644 121.223 -0.071 0.000 2.612 190 L HA 0.196 4.535 4.340 -0.002 0.000 0.230 190 L C 1.287 178.150 176.870 -0.012 0.000 1.140 190 L CA 0.157 54.956 54.840 -0.067 0.000 0.896 190 L CB -0.003 41.979 42.059 -0.129 0.000 1.065 190 L HN 0.061 nan 8.230 nan 0.000 0.447 191 G N 0.568 109.373 108.800 0.008 0.000 2.147 191 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 191 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 191 G C 0.432 175.358 174.900 0.043 0.000 1.005 191 G CA -0.216 44.897 45.100 0.022 0.000 0.713 191 G HN 0.231 nan 8.290 nan 0.000 0.515 192 R N 0.340 120.885 120.500 0.074 0.000 3.130 192 R HA 0.257 4.596 4.340 -0.002 0.000 0.348 192 R C 1.289 177.637 176.300 0.079 0.000 1.241 192 R CA -0.386 55.769 56.100 0.092 0.000 1.141 192 R CB -0.029 30.374 30.300 0.172 0.000 1.453 192 R HN 0.603 nan 8.270 nan 0.000 0.590 193 E N 0.793 121.030 120.200 0.062 0.000 2.338 193 E HA -0.157 4.192 4.350 -0.002 0.000 0.197 193 E C 0.915 177.539 176.600 0.040 0.000 1.007 193 E CA 1.003 57.438 56.400 0.059 0.000 0.849 193 E CB 0.316 30.048 29.700 0.053 0.000 0.774 193 E HN 0.473 nan 8.360 nan 0.000 0.506 194 D N 0.674 121.091 120.400 0.028 0.000 2.263 194 D HA -0.148 4.491 4.640 -0.002 0.000 0.208 194 D C 0.846 177.146 176.300 0.000 0.000 0.971 194 D CA 0.375 54.385 54.000 0.016 0.000 0.867 194 D CB -0.083 40.726 40.800 0.015 0.000 0.929 194 D HN 0.147 nan 8.370 nan 0.000 0.492 195 L N 1.477 122.686 121.223 -0.024 0.000 2.416 195 L HA 0.089 4.428 4.340 -0.002 0.000 0.272 195 L C 0.606 177.445 176.870 -0.052 0.000 1.161 195 L CA -0.372 54.420 54.840 -0.080 0.000 0.845 195 L CB 0.496 42.418 42.059 -0.229 0.000 1.119 195 L HN -0.127 nan 8.230 nan 0.000 0.464 196 N N 4.483 123.162 118.700 -0.035 0.000 2.482 196 N HA 0.203 4.942 4.740 -0.002 0.000 0.242 196 N C -0.519 175.012 175.510 0.034 0.000 1.100 196 N CA -0.198 52.862 53.050 0.016 0.000 0.946 196 N CB 0.795 39.297 38.487 0.026 0.000 1.227 196 N HN 0.306 nan 8.380 nan 0.000 0.508 197 I N 1.355 121.979 120.570 0.089 0.000 2.342 197 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 197 I C 1.128 177.415 176.117 0.284 0.000 1.010 197 I CA 0.105 61.508 61.300 0.172 0.000 1.308 197 I CB 0.856 38.960 38.000 0.173 0.000 1.400 197 I HN 0.308 nan 8.210 nan 0.000 0.488 198 T N 4.150 118.887 114.554 0.304 0.000 2.612 198 T HA 0.600 4.949 4.350 -0.002 0.000 0.296 198 T C -0.793 174.001 174.700 0.158 0.000 1.148 198 T CA -0.283 61.971 62.100 0.256 0.000 1.077 198 T CB 1.439 70.419 68.868 0.186 0.000 1.591 198 T HN 0.675 nan 8.240 nan 0.000 0.479 199 S N 0.176 115.886 115.700 0.017 0.000 2.600 199 S HA 0.719 5.188 4.470 -0.002 0.000 0.300 199 S C -1.624 173.016 174.600 0.066 0.000 1.087 199 S CA -0.617 57.425 58.200 -0.262 0.000 0.965 199 S CB 1.694 64.662 63.200 -0.388 0.000 1.089 199 S HN 0.717 nan 8.310 nan 0.000 0.496 200 Y N 1.930 122.193 120.300 -0.061 0.000 2.535 200 Y HA 0.322 4.872 4.550 -0.000 0.000 0.351 200 Y C -0.498 175.540 175.900 0.230 0.000 1.050 200 Y CA -0.530 57.596 58.100 0.044 0.000 1.168 200 Y CB 0.210 38.643 38.460 -0.045 0.000 1.116 200 Y HN 0.986 nan 8.280 nan 0.000 0.654 201 H N 5.204 124.339 119.070 0.110 0.000 2.488 201 H HA 0.381 4.937 4.556 -0.001 0.000 0.322 201 H C -2.181 173.319 175.328 0.286 0.000 1.078 201 H CA -2.687 53.467 56.048 0.176 0.000 1.260 201 H CB 2.244 32.050 29.762 0.072 0.000 1.425 201 H HN 0.273 nan 8.280 nan 0.000 0.471 202 P HA 0.054 nan 4.420 nan 0.000 0.235 202 P C 0.668 178.247 177.300 0.465 0.000 1.177 202 P CA 1.058 64.477 63.100 0.530 0.000 0.785 202 P CB 0.263 32.235 31.700 0.454 0.000 0.885 203 G N 0.613 109.667 108.800 0.424 0.000 2.379 203 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.297 203 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.297 203 G C 0.310 175.253 174.900 0.073 0.000 1.004 203 G CA 0.342 45.458 45.100 0.026 0.000 0.921 203 G HN 0.805 nan 8.290 nan 0.000 0.511 204 C N -4.050 115.322 119.300 0.120 0.000 2.986 204 C HA 0.614 5.074 4.460 -0.002 0.000 0.326 204 C C 0.093 175.110 174.990 0.046 0.000 1.335 204 C CA -0.539 58.514 59.018 0.060 0.000 1.223 204 C CB 0.844 28.639 27.740 0.093 0.000 1.354 204 C HN 1.816 nan 8.230 nan 0.000 0.447 205 V N -1.062 118.831 119.914 -0.035 0.000 2.461 205 V HA 0.598 4.717 4.120 -0.002 0.000 0.275 205 V C -1.393 174.737 176.094 0.059 0.000 1.047 205 V CA -0.787 61.494 62.300 -0.031 0.000 0.955 205 V CB 0.567 32.226 31.823 -0.273 0.000 0.988 205 V HN 0.843 nan 8.190 nan 0.000 0.471 206 P HA -0.138 nan 4.420 nan 0.000 0.222 206 P C 1.347 178.694 177.300 0.078 0.000 1.147 206 P CA 1.358 64.512 63.100 0.089 0.000 0.790 206 P CB 0.150 31.807 31.700 -0.071 0.000 0.780 207 E N -0.471 119.763 120.200 0.056 0.000 2.338 207 E HA -0.151 4.198 4.350 -0.002 0.000 0.197 207 E C 1.827 178.435 176.600 0.013 0.000 1.007 207 E CA 0.807 57.237 56.400 0.050 0.000 0.849 207 E CB -0.829 28.884 29.700 0.023 0.000 0.774 207 E HN 0.295 nan 8.360 nan 0.000 0.506 208 M N 0.205 119.808 119.600 0.004 0.000 2.276 208 M HA 0.068 4.547 4.480 -0.002 0.000 0.262 208 M C 0.233 176.570 176.300 0.061 0.000 1.098 208 M CA 1.040 56.351 55.300 0.019 0.000 1.167 208 M CB 0.528 33.122 32.600 -0.010 0.000 1.337 208 M HN -0.201 nan 8.290 nan 0.000 0.446 209 K N 0.147 120.593 120.400 0.077 0.000 2.371 209 K HA 0.459 4.778 4.320 -0.002 0.000 0.251 209 K C -0.755 175.912 176.600 0.112 0.000 0.934 209 K CA -0.685 55.659 56.287 0.095 0.000 0.798 209 K CB 1.901 34.467 32.500 0.109 0.000 1.204 209 K HN 0.208 nan 8.250 nan 0.000 0.427 210 G N 2.759 111.616 108.800 0.094 0.000 2.457 210 G HA2 0.301 4.260 3.960 -0.002 0.000 0.316 210 G HA3 0.301 4.260 3.960 -0.002 0.000 0.316 210 G C -0.680 174.259 174.900 0.065 0.000 1.030 210 G CA 0.015 45.161 45.100 0.078 0.000 1.073 210 G HN 0.623 nan 8.290 nan 0.000 0.430 211 Q N -0.047 119.796 119.800 0.072 0.000 2.686 211 Q HA 0.569 4.908 4.340 -0.002 0.000 0.266 211 Q C -2.526 173.485 176.000 0.018 0.000 0.965 211 Q CA -0.983 54.847 55.803 0.046 0.000 0.894 211 Q CB 1.894 30.763 28.738 0.218 0.000 1.583 211 Q HN 0.580 nan 8.270 nan 0.000 0.405 212 V N 1.941 121.743 119.914 -0.188 0.000 3.120 212 V HA 0.675 4.794 4.120 -0.002 0.000 0.303 212 V C -2.178 173.711 176.094 -0.342 0.000 1.238 212 V CA -0.460 61.714 62.300 -0.210 0.000 1.008 212 V CB 2.537 33.999 31.823 -0.602 0.000 1.064 212 V HN 0.803 nan 8.190 nan 0.000 0.434 213 Y N 5.245 125.546 120.300 0.002 0.000 2.326 213 Y HA 0.659 5.207 4.550 -0.003 0.000 0.329 213 Y C 0.010 175.937 175.900 0.045 0.000 0.973 213 Y CA -0.553 57.584 58.100 0.062 0.000 1.162 213 Y CB 1.803 40.244 38.460 -0.032 0.000 1.147 213 Y HN 0.420 nan 8.280 nan 0.000 0.456 214 I N 3.499 124.163 120.570 0.157 0.000 2.355 214 I HA 0.564 4.733 4.170 -0.002 0.000 0.288 214 I C 0.035 176.239 176.117 0.145 0.000 0.999 214 I CA -0.852 60.534 61.300 0.143 0.000 1.163 214 I CB 1.342 39.432 38.000 0.150 0.000 1.316 214 I HN 0.695 nan 8.210 nan 0.000 0.454 215 A N 6.280 129.191 122.820 0.151 0.000 2.401 215 A HA 0.414 4.733 4.320 -0.002 0.000 0.259 215 A C -0.095 177.592 177.584 0.172 0.000 1.103 215 A CA -0.185 51.959 52.037 0.178 0.000 0.789 215 A CB 0.252 19.398 19.000 0.242 0.000 1.035 215 A HN 0.749 nan 8.150 nan 0.000 0.491 216 E N 0.189 120.473 120.200 0.141 0.000 2.202 216 E HA 0.579 4.928 4.350 -0.002 0.000 0.272 216 E C 0.691 177.330 176.600 0.065 0.000 0.951 216 E CA 0.022 56.476 56.400 0.090 0.000 0.813 216 E CB 1.605 31.326 29.700 0.035 0.000 1.151 216 E HN 1.106 nan 8.360 nan 0.000 0.398 217 G N 1.262 110.049 108.800 -0.021 0.000 2.336 217 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.194 217 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.194 217 G C 0.128 174.727 174.900 -0.501 0.000 0.999 217 G CA -0.430 44.517 45.100 -0.255 0.000 0.669 217 G HN 0.529 nan 8.290 nan 0.000 0.482 218 Y N 1.292 121.641 120.300 0.081 0.000 2.612 218 Y HA 0.740 5.289 4.550 -0.002 0.000 0.250 218 Y C 1.041 176.982 175.900 0.069 0.000 1.175 218 Y CA 0.186 58.337 58.100 0.085 0.000 1.205 218 Y CB 1.033 39.569 38.460 0.126 0.000 1.201 218 Y HN 0.632 nan 8.280 nan 0.000 0.532 219 A N -0.043 122.856 122.820 0.132 0.000 2.556 219 A HA 0.646 4.965 4.320 -0.002 0.000 0.294 219 A C -0.212 177.399 177.584 0.046 0.000 1.091 219 A CA -0.599 51.494 52.037 0.093 0.000 0.704 219 A CB 0.635 19.700 19.000 0.109 0.000 1.300 219 A HN 0.099 nan 8.150 nan 0.000 0.406 220 S N 0.004 115.725 115.700 0.035 0.000 2.579 220 S HA 0.125 4.594 4.470 -0.002 0.000 0.275 220 S C 0.726 175.337 174.600 0.018 0.000 1.345 220 S CA 0.693 58.904 58.200 0.019 0.000 1.031 220 S CB 0.681 63.891 63.200 0.017 0.000 0.892 220 S HN 0.740 nan 8.310 nan 0.000 0.529 221 E N 1.291 121.495 120.200 0.007 0.000 2.097 221 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 221 E C 2.063 178.669 176.600 0.011 0.000 1.000 221 E CA 1.971 58.372 56.400 0.003 0.000 0.804 221 E CB -0.150 29.547 29.700 -0.006 0.000 0.740 221 E HN 0.995 nan 8.360 nan 0.000 0.454 222 E N 0.263 120.471 120.200 0.014 0.000 2.150 222 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 222 E C 1.940 178.557 176.600 0.029 0.000 0.985 222 E CA 1.073 57.485 56.400 0.020 0.000 0.814 222 E CB -0.147 29.562 29.700 0.015 0.000 0.752 222 E HN 0.195 nan 8.360 nan 0.000 0.466 223 A N 1.408 124.246 122.820 0.030 0.000 1.877 223 A HA -0.112 4.208 4.320 -0.002 0.000 0.216 223 A C 2.529 180.147 177.584 0.057 0.000 1.186 223 A CA 1.573 53.633 52.037 0.039 0.000 0.620 223 A CB -0.913 18.110 19.000 0.039 0.000 0.822 223 A HN 0.200 nan 8.150 nan 0.000 0.443 224 V N 0.611 120.559 119.914 0.057 0.000 2.287 224 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 224 V C 2.314 178.462 176.094 0.089 0.000 1.053 224 V CA 2.488 64.830 62.300 0.071 0.000 1.027 224 V CB -1.143 30.706 31.823 0.044 0.000 0.646 224 V HN 0.626 nan 8.190 nan 0.000 0.447 225 N N -0.155 118.585 118.700 0.067 0.000 2.188 225 N HA -0.172 4.567 4.740 -0.002 0.000 0.184 225 N C 1.809 177.397 175.510 0.130 0.000 1.018 225 N CA 1.287 54.400 53.050 0.105 0.000 0.858 225 N CB -0.268 38.255 38.487 0.061 0.000 0.989 225 N HN 0.514 nan 8.380 nan 0.000 0.426 226 K N 0.208 120.657 120.400 0.080 0.000 2.103 226 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 226 K C 1.723 178.362 176.600 0.066 0.000 1.048 226 K CA 1.008 57.329 56.287 0.058 0.000 0.930 226 K CB -0.144 32.375 32.500 0.033 0.000 0.716 226 K HN 0.101 nan 8.250 nan 0.000 0.444 227 L N 0.296 121.576 121.223 0.096 0.000 2.131 227 L HA -0.059 4.280 4.340 -0.002 0.000 0.206 227 L C 2.105 179.067 176.870 0.154 0.000 1.087 227 L CA 1.347 56.255 54.840 0.114 0.000 0.767 227 L CB -0.625 41.516 42.059 0.138 0.000 0.917 227 L HN 0.264 nan 8.230 nan 0.000 0.441 228 Y N 0.309 120.624 120.300 0.025 0.000 2.181 228 Y HA -0.209 4.340 4.550 -0.003 0.000 0.288 228 Y C 2.368 178.251 175.900 -0.029 0.000 1.146 228 Y CA 1.911 60.003 58.100 -0.013 0.000 1.164 228 Y CB -0.006 38.440 38.460 -0.024 0.000 0.982 228 Y HN 0.236 nan 8.280 nan 0.000 0.515 229 E N 0.493 120.668 120.200 -0.041 0.000 2.051 229 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 229 E C 2.386 178.913 176.600 -0.123 0.000 0.991 229 E CA 1.670 57.995 56.400 -0.126 0.000 0.799 229 E CB -0.533 29.160 29.700 -0.011 0.000 0.748 229 E HN 0.603 nan 8.360 nan 0.000 0.449 230 I N 0.824 121.364 120.570 -0.050 0.000 2.208 230 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 230 I C 2.456 178.560 176.117 -0.022 0.000 1.097 230 I CA 1.475 62.756 61.300 -0.031 0.000 1.363 230 I CB -0.427 37.563 38.000 -0.016 0.000 1.051 230 I HN 0.123 nan 8.210 nan 0.000 0.413 231 G N 0.235 109.032 108.800 -0.006 0.000 2.403 231 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 231 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 231 G C 1.718 176.509 174.900 -0.181 0.000 1.154 231 G CA 0.272 45.363 45.100 -0.016 0.000 0.784 231 G HN 0.264 nan 8.290 nan 0.000 0.538 232 K N -0.089 120.122 120.400 -0.315 0.000 2.063 232 K HA -0.018 4.301 4.320 -0.002 0.000 0.208 232 K C 2.405 178.887 176.600 -0.197 0.000 1.048 232 K CA 1.043 57.121 56.287 -0.348 0.000 0.928 232 K CB -0.232 31.986 32.500 -0.471 0.000 0.713 232 K HN 0.353 nan 8.250 nan 0.000 0.442 233 I N 0.508 120.994 120.570 -0.141 0.000 2.233 233 I HA -0.223 3.946 4.170 -0.002 0.000 0.243 233 I C 2.502 178.594 176.117 -0.043 0.000 1.093 233 I CA 1.115 62.367 61.300 -0.080 0.000 1.380 233 I CB -0.305 37.659 38.000 -0.060 0.000 1.067 233 I HN 0.103 nan 8.210 nan 0.000 0.413 234 A N 0.496 123.303 122.820 -0.022 0.000 1.898 234 A HA -0.050 4.269 4.320 -0.002 0.000 0.214 234 A C 2.326 179.928 177.584 0.030 0.000 1.183 234 A CA 1.071 53.122 52.037 0.024 0.000 0.622 234 A CB -0.217 18.819 19.000 0.060 0.000 0.824 234 A HN 0.254 nan 8.150 nan 0.000 0.444 235 R N -1.991 118.500 120.500 -0.014 0.000 2.265 235 R HA 0.187 4.526 4.340 -0.002 0.000 0.194 235 R C 1.432 177.703 176.300 -0.048 0.000 0.931 235 R CA 0.878 56.964 56.100 -0.023 0.000 1.032 235 R CB 0.189 30.425 30.300 -0.107 0.000 0.980 235 R HN 0.725 nan 8.270 nan 0.000 0.497 236 G N 1.576 110.325 108.800 -0.085 0.000 2.241 236 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.244 236 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.244 236 G C 0.217 175.029 174.900 -0.148 0.000 0.998 236 G CA 0.506 45.553 45.100 -0.089 0.000 0.621 236 G HN 0.313 nan 8.290 nan 0.000 0.519 237 K N -0.331 119.937 120.400 -0.220 0.000 2.575 237 K HA 0.666 4.985 4.320 -0.002 0.000 0.255 237 K C -1.053 175.243 176.600 -0.508 0.000 0.953 237 K CA 0.156 56.230 56.287 -0.355 0.000 0.840 237 K CB 1.433 33.809 32.500 -0.207 0.000 1.303 237 K HN 1.205 nan 8.250 nan 0.000 0.438 238 A N 3.677 126.051 122.820 -0.743 0.000 2.449 238 A HA 0.830 5.149 4.320 -0.002 0.000 0.302 238 A C -1.768 175.383 177.584 -0.722 0.000 1.048 238 A CA -0.600 51.061 52.037 -0.627 0.000 0.708 238 A CB 0.682 19.401 19.000 -0.469 0.000 1.274 238 A HN 0.484 nan 8.150 nan 0.000 0.410 239 F N 1.343 121.193 119.950 -0.166 0.000 2.518 239 F HA 0.465 4.992 4.527 -0.000 0.000 0.323 239 F C 0.363 176.150 175.800 -0.021 0.000 1.129 239 F CA -0.410 57.534 58.000 -0.094 0.000 0.920 239 F CB 2.520 41.348 39.000 -0.287 0.000 1.160 239 F HN 0.440 nan 8.300 nan 0.000 0.440 240 K N 5.416 125.890 120.400 0.123 0.000 2.156 240 K HA 0.793 5.112 4.320 -0.002 0.000 0.271 240 K C -0.498 176.146 176.600 0.074 0.000 0.995 240 K CA -0.676 55.636 56.287 0.042 0.000 0.890 240 K CB 1.839 34.251 32.500 -0.146 0.000 1.073 240 K HN 0.743 nan 8.250 nan 0.000 0.454 241 M N -0.251 119.402 119.600 0.088 0.000 2.644 241 M HA 0.470 4.950 4.480 -0.002 0.000 0.273 241 M C -3.023 173.317 176.300 0.066 0.000 1.253 241 M CA -2.547 52.795 55.300 0.071 0.000 0.852 241 M CB 1.784 34.436 32.600 0.087 0.000 1.708 241 M HN 0.101 nan 8.290 nan 0.000 0.471 242 P HA 0.059 nan 4.420 nan 0.000 0.265 242 P C 0.336 177.691 177.300 0.091 0.000 1.187 242 P CA 0.539 63.671 63.100 0.053 0.000 0.766 242 P CB 0.551 32.267 31.700 0.025 0.000 0.820 243 A N 4.607 127.516 122.820 0.148 0.000 1.948 243 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 243 A C 1.721 179.399 177.584 0.157 0.000 1.177 243 A CA 1.955 54.121 52.037 0.215 0.000 0.636 243 A CB -1.278 17.960 19.000 0.396 0.000 0.815 243 A HN 0.734 nan 8.150 nan 0.000 0.449 244 N N 0.130 118.903 118.700 0.122 0.000 2.585 244 N HA -0.078 4.661 4.740 -0.002 0.000 0.188 244 N C 1.331 176.861 175.510 0.034 0.000 1.102 244 N CA 1.174 54.269 53.050 0.076 0.000 0.920 244 N CB -0.294 38.229 38.487 0.060 0.000 0.963 244 N HN 0.550 nan 8.380 nan 0.000 0.447 245 L N 0.081 121.320 121.223 0.027 0.000 2.513 245 L HA 0.135 4.474 4.340 -0.002 0.000 0.222 245 L C 2.072 178.927 176.870 -0.025 0.000 1.096 245 L CA -0.129 54.702 54.840 -0.015 0.000 0.857 245 L CB -0.046 41.995 42.059 -0.030 0.000 1.026 245 L HN -0.036 nan 8.230 nan 0.000 0.469 246 I N 0.712 121.288 120.570 0.010 0.000 2.091 246 I HA -0.234 3.935 4.170 -0.002 0.000 0.239 246 I C 2.616 178.669 176.117 -0.107 0.000 1.061 246 I CA 2.022 63.299 61.300 -0.039 0.000 1.317 246 I CB -1.720 36.314 38.000 0.057 0.000 1.031 246 I HN 0.245 nan 8.210 nan 0.000 0.401 247 G N 1.815 110.598 108.800 -0.028 0.000 2.480 247 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 247 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 247 G C -0.422 174.433 174.900 -0.075 0.000 1.200 247 G CA 0.779 45.861 45.100 -0.031 0.000 0.782 247 G HN 0.291 nan 8.290 nan 0.000 0.554 248 P HA -0.085 nan 4.420 nan 0.000 0.217 248 P C 2.002 179.232 177.300 -0.117 0.000 1.151 248 P CA 1.042 64.090 63.100 -0.086 0.000 0.849 248 P CB -0.053 31.599 31.700 -0.080 0.000 0.787 249 V N -1.743 118.080 119.914 -0.151 0.000 2.535 249 V HA -0.158 3.961 4.120 -0.002 0.000 0.246 249 V C 2.304 178.222 176.094 -0.294 0.000 1.045 249 V CA 1.770 63.950 62.300 -0.201 0.000 1.058 249 V CB -0.872 30.832 31.823 -0.198 0.000 0.689 249 V HN 0.189 nan 8.190 nan 0.000 0.461 250 C N -1.172 117.916 119.300 -0.354 0.000 2.525 250 C HA 0.150 4.609 4.460 -0.002 0.000 0.291 250 C C 1.154 176.032 174.990 -0.187 0.000 1.351 250 C CA -0.580 58.193 59.018 -0.409 0.000 1.771 250 C CB -0.429 26.893 27.740 -0.697 0.000 2.177 250 C HN 0.499 nan 8.230 nan 0.000 0.510 251 D N 1.186 121.515 120.400 -0.117 0.000 2.380 251 D HA 0.059 4.698 4.640 -0.002 0.000 0.254 251 D C 1.331 177.587 176.300 -0.073 0.000 1.288 251 D CA -0.123 53.839 54.000 -0.063 0.000 1.008 251 D CB -0.011 40.765 40.800 -0.039 0.000 1.099 251 D HN 0.324 nan 8.370 nan 0.000 0.537 252 M N -0.613 118.952 119.600 -0.058 0.000 2.374 252 M HA -0.077 4.402 4.480 -0.002 0.000 0.264 252 M C 1.764 178.029 176.300 -0.058 0.000 1.067 252 M CA 1.212 56.478 55.300 -0.057 0.000 1.103 252 M CB -0.612 31.959 32.600 -0.048 0.000 1.402 252 M HN 0.345 nan 8.290 nan 0.000 0.444 253 C N 0.685 119.949 119.300 -0.060 0.000 2.485 253 C HA 0.111 4.570 4.460 -0.002 0.000 0.283 253 C C 2.947 177.894 174.990 -0.071 0.000 1.478 253 C CA 0.110 59.090 59.018 -0.064 0.000 1.741 253 C CB -2.222 25.480 27.740 -0.063 0.000 1.675 253 C HN 0.771 nan 8.230 nan 0.000 0.573 254 S N 2.594 118.247 115.700 -0.079 0.000 2.407 254 S HA -0.209 4.260 4.470 -0.002 0.000 0.235 254 S C 2.016 176.579 174.600 -0.062 0.000 1.036 254 S CA 1.694 59.844 58.200 -0.084 0.000 1.013 254 S CB -0.785 62.353 63.200 -0.103 0.000 0.820 254 S HN 0.994 nan 8.310 nan 0.000 0.476 255 A N 1.246 124.032 122.820 -0.056 0.000 1.933 255 A HA 0.088 4.407 4.320 -0.002 0.000 0.218 255 A C 2.430 179.987 177.584 -0.046 0.000 1.175 255 A CA 1.634 53.643 52.037 -0.046 0.000 0.628 255 A CB -0.966 18.008 19.000 -0.044 0.000 0.814 255 A HN 0.495 nan 8.150 nan 0.000 0.444 256 V N -0.348 119.532 119.914 -0.056 0.000 2.323 256 V HA -0.187 3.932 4.120 -0.002 0.000 0.244 256 V C 2.724 178.785 176.094 -0.055 0.000 1.041 256 V CA 2.336 64.598 62.300 -0.064 0.000 1.025 256 V CB -1.338 30.435 31.823 -0.083 0.000 0.656 256 V HN 0.596 nan 8.190 nan 0.000 0.451 257 T N 0.877 115.397 114.554 -0.057 0.000 2.665 257 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 257 T C 2.057 176.768 174.700 0.019 0.000 1.035 257 T CA 1.846 63.917 62.100 -0.047 0.000 1.151 257 T CB -0.499 68.325 68.868 -0.073 0.000 0.862 257 T HN 0.563 nan 8.240 nan 0.000 0.438 258 A N 1.174 124.003 122.820 0.015 0.000 1.898 258 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 258 A C 2.590 180.196 177.584 0.038 0.000 1.181 258 A CA 1.986 54.049 52.037 0.043 0.000 0.620 258 A CB -1.153 17.849 19.000 0.002 0.000 0.819 258 A HN 0.473 nan 8.150 nan 0.000 0.442 259 T N -0.433 114.124 114.554 0.005 0.000 2.770 259 T HA -0.070 4.279 4.350 -0.002 0.000 0.263 259 T C 1.922 176.622 174.700 0.001 0.000 1.039 259 T CA 1.492 63.587 62.100 -0.009 0.000 1.142 259 T CB -0.353 68.498 68.868 -0.029 0.000 0.868 259 T HN 0.151 nan 8.240 nan 0.000 0.435 260 V N 0.663 120.579 119.914 0.004 0.000 2.295 260 V HA -0.158 3.961 4.120 -0.002 0.000 0.246 260 V C 2.132 178.283 176.094 0.093 0.000 1.049 260 V CA 1.505 63.810 62.300 0.009 0.000 1.024 260 V CB -0.739 31.068 31.823 -0.027 0.000 0.648 260 V HN 0.417 nan 8.190 nan 0.000 0.447 261 Y N 1.362 121.633 120.300 -0.048 0.000 2.145 261 Y HA -0.201 4.350 4.550 0.000 0.000 0.286 261 Y C 2.492 178.377 175.900 -0.025 0.000 1.145 261 Y CA 1.137 59.217 58.100 -0.034 0.000 1.148 261 Y CB -1.039 37.399 38.460 -0.037 0.000 0.981 261 Y HN 0.170 nan 8.280 nan 0.000 0.507 262 A N -0.112 122.723 122.820 0.025 0.000 1.883 262 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 262 A C 2.642 180.206 177.584 -0.033 0.000 1.186 262 A CA 1.999 53.996 52.037 -0.067 0.000 0.624 262 A CB -1.638 17.331 19.000 -0.051 0.000 0.822 262 A HN 0.533 nan 8.150 nan 0.000 0.444 263 G N -0.085 108.710 108.800 -0.008 0.000 2.529 263 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.219 263 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.219 263 G C 1.580 176.499 174.900 0.032 0.000 1.177 263 G CA 1.264 46.358 45.100 -0.010 0.000 0.773 263 G HN 0.446 nan 8.290 nan 0.000 0.573 264 L N -0.270 120.988 121.223 0.058 0.000 2.046 264 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 264 L C 2.989 179.941 176.870 0.136 0.000 1.077 264 L CA 0.657 55.572 54.840 0.124 0.000 0.747 264 L CB -0.384 41.771 42.059 0.160 0.000 0.896 264 L HN 0.212 nan 8.230 nan 0.000 0.432 265 L N -0.638 120.604 121.223 0.032 0.000 2.056 265 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 265 L C 2.831 179.691 176.870 -0.018 0.000 1.078 265 L CA 1.162 55.980 54.840 -0.036 0.000 0.749 265 L CB -0.672 41.272 42.059 -0.192 0.000 0.901 265 L HN 0.223 nan 8.230 nan 0.000 0.433 266 A N -0.813 121.999 122.820 -0.014 0.000 1.930 266 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 266 A C 2.185 179.765 177.584 -0.007 0.000 1.175 266 A CA 1.438 53.459 52.037 -0.026 0.000 0.627 266 A CB -0.774 18.203 19.000 -0.039 0.000 0.815 266 A HN 0.501 nan 8.150 nan 0.000 0.443 267 Y N 0.304 120.552 120.300 -0.085 0.000 2.163 267 Y HA -0.147 4.400 4.550 -0.005 0.000 0.288 267 Y C 2.451 178.327 175.900 -0.041 0.000 1.136 267 Y CA 1.962 60.014 58.100 -0.081 0.000 1.147 267 Y CB -0.428 37.994 38.460 -0.063 0.000 0.987 267 Y HN 0.271 nan 8.280 nan 0.000 0.509 268 R N 0.390 120.856 120.500 -0.057 0.000 2.112 268 R HA -0.222 4.117 4.340 -0.002 0.000 0.242 268 R C 1.664 177.881 176.300 -0.138 0.000 1.137 268 R CA 2.486 58.507 56.100 -0.132 0.000 0.944 268 R CB -0.527 29.776 30.300 0.006 0.000 0.857 268 R HN 0.386 nan 8.270 nan 0.000 0.435 269 D N -0.092 120.261 120.400 -0.078 0.000 2.144 269 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 269 D C 1.695 177.965 176.300 -0.050 0.000 0.978 269 D CA 1.404 55.372 54.000 -0.053 0.000 0.833 269 D CB -0.251 40.527 40.800 -0.037 0.000 0.961 269 D HN 0.426 nan 8.370 nan 0.000 0.470 270 A N 0.651 123.416 122.820 -0.092 0.000 1.855 270 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 270 A C 2.441 180.055 177.584 0.051 0.000 1.191 270 A CA 2.120 54.127 52.037 -0.049 0.000 0.613 270 A CB -0.891 17.930 19.000 -0.298 0.000 0.829 270 A HN 0.225 nan 8.150 nan 0.000 0.442 271 V N -1.502 118.340 119.914 -0.119 0.000 2.548 271 V HA -0.131 3.988 4.120 -0.002 0.000 0.249 271 V C 2.389 178.469 176.094 -0.024 0.000 1.055 271 V CA 2.520 64.776 62.300 -0.073 0.000 1.065 271 V CB -1.751 29.909 31.823 -0.271 0.000 0.681 271 V HN 0.673 nan 8.190 nan 0.000 0.462 272 T N -1.190 113.333 114.554 -0.052 0.000 2.809 272 T HA -0.058 4.291 4.350 -0.002 0.000 0.260 272 T C 1.902 176.608 174.700 0.009 0.000 1.039 272 T CA 1.517 63.610 62.100 -0.011 0.000 1.141 272 T CB -0.398 68.461 68.868 -0.015 0.000 0.869 272 T HN 0.539 nan 8.240 nan 0.000 0.437 273 K N 0.385 120.793 120.400 0.014 0.000 2.211 273 K HA 0.345 4.664 4.320 -0.002 0.000 0.201 273 K C 2.118 178.740 176.600 0.038 0.000 1.052 273 K CA 0.675 56.975 56.287 0.023 0.000 0.973 273 K CB 0.074 32.587 32.500 0.021 0.000 0.766 273 K HN 0.385 nan 8.250 nan 0.000 0.466 274 I N 0.258 120.872 120.570 0.073 0.000 3.039 274 I HA -0.075 4.094 4.170 -0.002 0.000 0.270 274 I C 1.738 177.870 176.117 0.025 0.000 1.150 274 I CA 0.481 61.827 61.300 0.077 0.000 1.448 274 I CB 0.174 38.288 38.000 0.189 0.000 1.197 274 I HN -0.013 nan 8.210 nan 0.000 0.450 275 L N 0.755 122.013 121.223 0.059 0.000 2.492 275 L HA 0.181 4.520 4.340 -0.002 0.000 0.223 275 L C 1.690 178.566 176.870 0.011 0.000 1.132 275 L CA 0.753 55.607 54.840 0.023 0.000 0.850 275 L CB -0.463 41.644 42.059 0.079 0.000 0.966 275 L HN 0.528 nan 8.230 nan 0.000 0.454 276 G N 0.370 109.179 108.800 0.014 0.000 2.189 276 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.267 276 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.267 276 G C 0.526 175.431 174.900 0.008 0.000 0.975 276 G CA 0.224 45.326 45.100 0.003 0.000 0.644 276 G HN 0.536 nan 8.290 nan 0.000 0.537 277 A N 1.298 124.140 122.820 0.036 0.000 2.498 277 A HA 0.581 4.900 4.320 -0.002 0.000 0.239 277 A C -0.839 176.795 177.584 0.083 0.000 1.068 277 A CA -0.060 52.024 52.037 0.079 0.000 0.766 277 A CB 0.292 19.430 19.000 0.230 0.000 1.003 277 A HN 0.343 nan 8.150 nan 0.000 0.497 278 P HA 0.264 nan 4.420 nan 0.000 0.277 278 P C 0.801 178.176 177.300 0.125 0.000 1.240 278 P CA 0.335 63.487 63.100 0.087 0.000 0.798 278 P CB 1.178 32.917 31.700 0.065 0.000 0.979 279 A N 2.465 125.331 122.820 0.076 0.000 1.903 279 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 279 A C 1.824 179.461 177.584 0.088 0.000 1.191 279 A CA 2.332 54.407 52.037 0.065 0.000 0.638 279 A CB -1.548 17.480 19.000 0.046 0.000 0.823 279 A HN 0.496 nan 8.150 nan 0.000 0.451 280 D N -1.490 118.970 120.400 0.101 0.000 2.123 280 D HA -0.141 4.498 4.640 -0.002 0.000 0.196 280 D C 1.588 177.976 176.300 0.147 0.000 0.992 280 D CA 1.356 55.420 54.000 0.107 0.000 0.833 280 D CB -0.391 40.468 40.800 0.099 0.000 0.954 280 D HN 0.464 nan 8.370 nan 0.000 0.455 281 F N 1.337 121.306 119.950 0.031 0.000 2.113 281 F HA -0.083 4.443 4.527 -0.002 0.000 0.297 281 F C 2.209 178.050 175.800 0.069 0.000 1.103 281 F CA 1.462 59.486 58.000 0.041 0.000 1.248 281 F CB -0.546 38.471 39.000 0.028 0.000 0.999 281 F HN -0.053 nan 8.300 nan 0.000 0.475 282 A N -0.114 122.716 122.820 0.017 0.000 1.917 282 A HA -0.321 3.998 4.320 -0.002 0.000 0.219 282 A C 2.253 179.883 177.584 0.077 0.000 1.182 282 A CA 2.082 54.102 52.037 -0.029 0.000 0.633 282 A CB -1.134 17.825 19.000 -0.068 0.000 0.819 282 A HN 0.635 nan 8.150 nan 0.000 0.448 283 Q N -0.642 119.188 119.800 0.050 0.000 2.079 283 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 283 Q C 2.198 178.196 176.000 -0.003 0.000 0.974 283 Q CA 1.925 57.760 55.803 0.052 0.000 0.840 283 Q CB -0.255 28.514 28.738 0.050 0.000 0.898 283 Q HN 0.847 nan 8.270 nan 0.000 0.430 284 M N -0.856 118.714 119.600 -0.050 0.000 2.117 284 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 284 M C 1.752 177.983 176.300 -0.115 0.000 1.065 284 M CA 1.465 56.725 55.300 -0.067 0.000 1.114 284 M CB -0.237 32.334 32.600 -0.049 0.000 1.361 284 M HN 0.203 nan 8.290 nan 0.000 0.408 285 M N 1.145 120.617 119.600 -0.212 0.000 2.067 285 M HA -0.072 4.407 4.480 -0.002 0.000 0.260 285 M C 2.648 178.870 176.300 -0.129 0.000 1.069 285 M CA 1.984 57.168 55.300 -0.193 0.000 1.117 285 M CB -1.364 31.087 32.600 -0.248 0.000 1.334 285 M HN 0.588 nan 8.290 nan 0.000 0.407 286 A N 0.125 122.887 122.820 -0.097 0.000 1.933 286 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 286 A C 1.829 179.347 177.584 -0.109 0.000 1.175 286 A CA 2.321 54.249 52.037 -0.182 0.000 0.628 286 A CB -1.057 17.883 19.000 -0.101 0.000 0.814 286 A HN 0.548 nan 8.150 nan 0.000 0.444 287 D N -0.816 119.549 120.400 -0.058 0.000 2.092 287 D HA -0.221 4.418 4.640 -0.002 0.000 0.193 287 D C 1.945 178.220 176.300 -0.042 0.000 0.994 287 D CA 1.679 55.657 54.000 -0.037 0.000 0.828 287 D CB -0.081 40.706 40.800 -0.021 0.000 0.963 287 D HN 0.438 nan 8.370 nan 0.000 0.450 288 E N 0.128 120.297 120.200 -0.051 0.000 2.058 288 E HA -0.186 4.164 4.350 -0.002 0.000 0.194 288 E C 1.847 178.417 176.600 -0.050 0.000 0.997 288 E CA 1.681 58.054 56.400 -0.045 0.000 0.801 288 E CB -0.646 29.026 29.700 -0.047 0.000 0.746 288 E HN 0.339 nan 8.360 nan 0.000 0.450 289 A N 0.490 123.262 122.820 -0.079 0.000 1.883 289 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 289 A C 2.426 179.970 177.584 -0.066 0.000 1.186 289 A CA 1.566 53.551 52.037 -0.087 0.000 0.624 289 A CB -0.916 17.997 19.000 -0.144 0.000 0.822 289 A HN 0.367 nan 8.150 nan 0.000 0.444 290 L N -0.811 120.373 121.223 -0.066 0.000 2.012 290 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 290 L C 2.885 179.768 176.870 0.021 0.000 1.073 290 L CA 1.960 56.778 54.840 -0.036 0.000 0.748 290 L CB -0.733 41.307 42.059 -0.032 0.000 0.891 290 L HN 0.399 nan 8.230 nan 0.000 0.431 291 T N -1.128 113.437 114.554 0.018 0.000 2.635 291 T HA -0.234 4.115 4.350 -0.002 0.000 0.267 291 T C 1.855 176.576 174.700 0.034 0.000 1.040 291 T CA 1.292 63.410 62.100 0.030 0.000 1.156 291 T CB -0.120 68.746 68.868 -0.003 0.000 0.863 291 T HN 0.304 nan 8.240 nan 0.000 0.430 292 Q N 0.139 119.943 119.800 0.008 0.000 2.167 292 Q HA 0.058 4.397 4.340 -0.002 0.000 0.202 292 Q C 2.405 178.413 176.000 0.013 0.000 0.970 292 Q CA 0.775 56.580 55.803 0.003 0.000 0.855 292 Q CB -0.399 28.332 28.738 -0.012 0.000 0.911 292 Q HN 0.440 nan 8.270 nan 0.000 0.438 293 I N -0.200 120.375 120.570 0.008 0.000 2.286 293 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 293 I C 2.263 178.405 176.117 0.042 0.000 1.104 293 I CA 1.201 62.500 61.300 -0.003 0.000 1.397 293 I CB -1.198 36.777 38.000 -0.042 0.000 1.072 293 I HN 0.336 nan 8.210 nan 0.000 0.417 294 H N 1.068 120.112 119.070 -0.043 0.000 2.290 294 H HA -0.208 4.348 4.556 0.000 0.000 0.298 294 H C 2.080 177.389 175.328 -0.032 0.000 1.087 294 H CA 1.808 57.833 56.048 -0.038 0.000 1.291 294 H CB 0.329 30.069 29.762 -0.037 0.000 1.369 294 H HN 0.245 nan 8.280 nan 0.000 0.492 295 N N 0.539 119.302 118.700 0.104 0.000 2.104 295 N HA -0.164 4.575 4.740 -0.002 0.000 0.190 295 N C 1.998 177.524 175.510 0.026 0.000 1.024 295 N CA 1.063 54.127 53.050 0.023 0.000 0.853 295 N CB -0.526 37.960 38.487 -0.002 0.000 1.008 295 N HN 0.309 nan 8.380 nan 0.000 0.424 296 L N 0.736 121.974 121.223 0.026 0.000 2.012 296 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 296 L C 2.219 179.098 176.870 0.015 0.000 1.073 296 L CA 1.652 56.499 54.840 0.011 0.000 0.748 296 L CB -0.688 41.371 42.059 0.000 0.000 0.891 296 L HN 0.222 nan 8.230 nan 0.000 0.431 297 M N -0.937 118.681 119.600 0.030 0.000 2.132 297 M HA -0.229 4.250 4.480 -0.002 0.000 0.263 297 M C 2.166 178.490 176.300 0.040 0.000 1.065 297 M CA 1.834 57.151 55.300 0.027 0.000 1.122 297 M CB -0.147 32.465 32.600 0.018 0.000 1.365 297 M HN 0.234 nan 8.290 nan 0.000 0.411 298 K N -0.149 120.291 120.400 0.066 0.000 2.026 298 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 298 K C 1.881 178.487 176.600 0.010 0.000 1.048 298 K CA 1.412 57.719 56.287 0.034 0.000 0.929 298 K CB -0.304 32.200 32.500 0.007 0.000 0.713 298 K HN 0.395 nan 8.250 nan 0.000 0.439 299 E N 0.893 121.096 120.200 0.006 0.000 2.072 299 E HA -0.097 4.252 4.350 -0.002 0.000 0.190 299 E C 1.856 178.455 176.600 -0.000 0.000 0.982 299 E CA 1.056 57.455 56.400 -0.001 0.000 0.803 299 E CB 0.116 29.813 29.700 -0.003 0.000 0.755 299 E HN 0.157 nan 8.360 nan 0.000 0.453 300 K N -0.251 120.149 120.400 0.001 0.000 2.323 300 K HA 0.142 4.461 4.320 -0.002 0.000 0.197 300 K C 0.770 177.370 176.600 -0.001 0.000 1.043 300 K CA 0.669 56.955 56.287 -0.001 0.000 0.997 300 K CB 0.455 32.954 32.500 -0.002 0.000 0.807 300 K HN 0.195 nan 8.250 nan 0.000 0.497 301 G N 1.737 110.538 108.800 0.001 0.000 2.767 301 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.686 301 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.686 301 G C 0.486 175.383 174.900 -0.005 0.000 1.213 301 G CA -0.149 44.951 45.100 -0.001 0.000 0.803 301 G HN 0.208 nan 8.290 nan 0.000 0.603 302 I N 1.332 121.897 120.570 -0.009 0.000 2.423 302 I HA -0.077 4.093 4.170 -0.002 0.000 0.254 302 I C 2.619 178.725 176.117 -0.019 0.000 1.151 302 I CA 2.477 63.765 61.300 -0.020 0.000 1.421 302 I CB -0.074 37.911 38.000 -0.026 0.000 1.079 302 I HN 0.897 nan 8.210 nan 0.000 0.431 303 A N 0.220 123.034 122.820 -0.010 0.000 2.119 303 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 303 A C 1.456 179.040 177.584 -0.000 0.000 1.152 303 A CA 1.067 53.102 52.037 -0.004 0.000 0.708 303 A CB -0.291 18.709 19.000 -0.001 0.000 0.805 303 A HN 0.575 nan 8.150 nan 0.000 0.460 304 N N -1.088 117.610 118.700 -0.003 0.000 2.200 304 N HA 0.184 4.923 4.740 -0.002 0.000 0.224 304 N C 1.021 176.529 175.510 -0.003 0.000 1.179 304 N CA -0.022 53.028 53.050 -0.001 0.000 0.877 304 N CB 0.163 38.650 38.487 -0.000 0.000 1.072 304 N HN 0.417 nan 8.380 nan 0.000 0.519 305 M N 0.798 120.392 119.600 -0.010 0.000 2.106 305 M HA -0.180 4.299 4.480 -0.002 0.000 0.259 305 M C 1.343 177.637 176.300 -0.011 0.000 1.068 305 M CA 1.857 57.148 55.300 -0.015 0.000 1.100 305 M CB -0.321 32.261 32.600 -0.030 0.000 1.351 305 M HN -0.001 nan 8.290 nan 0.000 0.404 306 E N 0.308 120.505 120.200 -0.005 0.000 2.265 306 E HA -0.165 4.184 4.350 -0.002 0.000 0.196 306 E C 1.738 178.342 176.600 0.006 0.000 0.996 306 E CA 0.911 57.314 56.400 0.005 0.000 0.832 306 E CB -0.230 29.484 29.700 0.023 0.000 0.756 306 E HN 0.520 nan 8.360 nan 0.000 0.491 307 E N 0.027 120.230 120.200 0.004 0.000 2.110 307 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 307 E C 1.905 178.505 176.600 0.001 0.000 0.988 307 E CA 1.095 57.497 56.400 0.003 0.000 0.804 307 E CB -0.056 29.645 29.700 0.002 0.000 0.745 307 E HN 0.325 nan 8.360 nan 0.000 0.458 308 A N 0.402 123.221 122.820 -0.001 0.000 1.956 308 A HA 0.076 4.395 4.320 -0.002 0.000 0.212 308 A C 0.952 178.534 177.584 -0.003 0.000 1.188 308 A CA 0.174 52.209 52.037 -0.002 0.000 0.675 308 A CB 0.407 19.405 19.000 -0.004 0.000 0.845 308 A HN 0.155 nan 8.150 nan 0.000 0.455 309 L N 0.792 122.012 121.223 -0.004 0.000 2.427 309 L HA 0.407 4.746 4.340 -0.002 0.000 0.264 309 L C -1.256 175.612 176.870 -0.003 0.000 0.989 309 L CA -0.815 54.022 54.840 -0.005 0.000 0.865 309 L CB 1.248 43.300 42.059 -0.012 0.000 1.209 309 L HN 0.140 nan 8.230 nan 0.000 0.430 310 D N 6.395 126.796 120.400 0.003 0.000 2.451 310 D HA 0.063 4.702 4.640 -0.002 0.000 0.254 310 D C -1.633 174.672 176.300 0.008 0.000 1.204 310 D CA -1.311 52.695 54.000 0.009 0.000 0.896 310 D CB 1.597 42.403 40.800 0.010 0.000 1.136 310 D HN 0.375 nan 8.370 nan 0.000 0.499 311 P HA -0.152 nan 4.420 nan 0.000 0.218 311 P C 0.896 178.207 177.300 0.017 0.000 1.146 311 P CA 1.480 64.588 63.100 0.013 0.000 0.813 311 P CB 0.143 31.865 31.700 0.037 0.000 0.778 312 A N 0.027 122.860 122.820 0.021 0.000 2.019 312 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 312 A C 2.294 179.885 177.584 0.012 0.000 1.164 312 A CA 1.712 53.759 52.037 0.017 0.000 0.644 312 A CB -1.469 17.541 19.000 0.016 0.000 0.805 312 A HN 0.203 nan 8.150 nan 0.000 0.449 313 A N -0.184 122.642 122.820 0.009 0.000 1.958 313 A HA -0.143 4.176 4.320 -0.002 0.000 0.221 313 A C 2.007 179.595 177.584 0.006 0.000 1.178 313 A CA 1.743 53.784 52.037 0.006 0.000 0.642 313 A CB -0.543 18.459 19.000 0.003 0.000 0.816 313 A HN 0.495 nan 8.150 nan 0.000 0.453 314 L N -0.622 120.603 121.223 0.004 0.000 2.492 314 L HA 0.022 4.361 4.340 -0.002 0.000 0.223 314 L C 2.139 179.014 176.870 0.008 0.000 1.132 314 L CA 0.113 54.954 54.840 0.002 0.000 0.850 314 L CB -0.231 41.824 42.059 -0.007 0.000 0.966 314 L HN 0.357 nan 8.230 nan 0.000 0.454 315 L N -0.491 120.738 121.223 0.011 0.000 2.083 315 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 315 L C 2.187 179.068 176.870 0.018 0.000 1.083 315 L CA 1.436 56.285 54.840 0.014 0.000 0.752 315 L CB -0.791 41.277 42.059 0.014 0.000 0.899 315 L HN 0.354 nan 8.230 nan 0.000 0.433 316 G N -1.735 107.076 108.800 0.018 0.000 3.189 316 G HA2 0.029 3.988 3.960 -0.002 0.000 0.225 316 G HA3 0.029 3.988 3.960 -0.002 0.000 0.225 316 G C 1.318 176.233 174.900 0.026 0.000 1.159 316 G CA 0.712 45.825 45.100 0.021 0.000 0.763 316 G HN 0.411 nan 8.290 nan 0.000 0.549 317 T N -3.069 111.501 114.554 0.025 0.000 3.085 317 T HA 0.349 4.698 4.350 -0.002 0.000 0.241 317 T C 2.440 177.165 174.700 0.042 0.000 0.988 317 T CA 1.118 63.237 62.100 0.032 0.000 1.117 317 T CB -0.040 68.843 68.868 0.026 0.000 0.978 317 T HN 0.114 nan 8.240 nan 0.000 0.454 318 A N 2.886 125.724 122.820 0.031 0.000 2.167 318 A HA 0.029 4.348 4.320 -0.002 0.000 0.214 318 A C 2.053 179.661 177.584 0.041 0.000 1.151 318 A CA 1.374 53.430 52.037 0.032 0.000 0.735 318 A CB -0.771 18.233 19.000 0.006 0.000 0.802 318 A HN 0.726 nan 8.150 nan 0.000 0.467 319 D N 1.174 121.598 120.400 0.041 0.000 2.190 319 D HA -0.190 4.449 4.640 -0.002 0.000 0.200 319 D C 1.669 178.017 176.300 0.081 0.000 0.992 319 D CA 1.761 55.790 54.000 0.049 0.000 0.854 319 D CB -0.936 39.888 40.800 0.040 0.000 0.936 319 D HN 0.495 nan 8.370 nan 0.000 0.462 320 S N -1.252 114.505 115.700 0.095 0.000 2.603 320 S HA 0.092 4.561 4.470 -0.002 0.000 0.220 320 S C 1.522 176.270 174.600 0.246 0.000 0.967 320 S CA -0.143 58.139 58.200 0.136 0.000 0.920 320 S CB -0.054 63.204 63.200 0.097 0.000 0.773 320 S HN 0.065 nan 8.310 nan 0.000 0.529 321 M N 0.836 120.560 119.600 0.208 0.000 2.383 321 M HA 0.286 4.765 4.480 -0.002 0.000 0.247 321 M C -0.119 176.149 176.300 -0.052 0.000 1.117 321 M CA -0.272 55.146 55.300 0.197 0.000 0.995 321 M CB -0.659 31.995 32.600 0.090 0.000 1.480 321 M HN 0.290 nan 8.290 nan 0.000 0.485 322 C N 3.354 122.702 119.300 0.079 0.000 2.518 322 C HA 0.346 4.806 4.460 -0.002 0.000 0.456 322 C C 0.219 175.270 174.990 0.102 0.000 1.016 322 C CA -0.739 58.284 59.018 0.008 0.000 1.210 322 C CB -2.559 25.207 27.740 0.043 0.000 1.542 322 C HN 0.416 nan 8.230 nan 0.000 0.545 323 F N -1.173 118.790 119.950 0.020 0.000 2.711 323 F HA 0.846 5.374 4.527 0.002 0.000 0.313 323 F C 0.623 176.430 175.800 0.010 0.000 1.141 323 F CA -0.326 57.682 58.000 0.013 0.000 0.941 323 F CB 0.093 39.101 39.000 0.013 0.000 1.349 323 F HN 0.587 nan 8.300 nan 0.000 0.464 324 G N 0.967 109.907 108.800 0.233 0.000 2.632 324 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.322 324 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.322 324 G C -1.595 173.290 174.900 -0.024 0.000 1.326 324 G CA 0.438 45.605 45.100 0.111 0.000 0.986 324 G HN 0.699 nan 8.290 nan 0.000 0.541 325 P HA -0.024 nan 4.420 nan 0.000 0.219 325 P C 1.898 179.139 177.300 -0.099 0.000 1.144 325 P CA 1.266 64.326 63.100 -0.065 0.000 0.806 325 P CB -0.097 31.566 31.700 -0.063 0.000 0.771 326 L N -2.012 119.104 121.223 -0.179 0.000 2.529 326 L HA 0.153 4.492 4.340 -0.002 0.000 0.223 326 L C 2.165 178.960 176.870 -0.125 0.000 1.113 326 L CA 0.337 55.070 54.840 -0.178 0.000 0.861 326 L CB -0.568 41.310 42.059 -0.302 0.000 1.012 326 L HN -0.104 nan 8.230 nan 0.000 0.461 327 A N -0.524 122.239 122.820 -0.095 0.000 2.216 327 A HA -0.126 4.193 4.320 -0.002 0.000 0.214 327 A C 2.116 179.687 177.584 -0.023 0.000 1.160 327 A CA 1.203 53.218 52.037 -0.037 0.000 0.725 327 A CB -0.158 18.846 19.000 0.007 0.000 0.784 327 A HN 0.309 nan 8.150 nan 0.000 0.472 328 E N -0.800 119.381 120.200 -0.031 0.000 2.134 328 E HA 0.076 4.425 4.350 -0.002 0.000 0.194 328 E C 1.929 178.514 176.600 -0.025 0.000 0.937 328 E CA 0.400 56.786 56.400 -0.022 0.000 0.874 328 E CB -0.298 29.389 29.700 -0.021 0.000 0.853 328 E HN 0.612 nan 8.360 nan 0.000 0.471 329 I N 1.227 121.776 120.570 -0.035 0.000 2.202 329 I HA -0.234 3.936 4.170 -0.002 0.000 0.242 329 I C 2.467 178.564 176.117 -0.032 0.000 1.091 329 I CA 0.765 62.045 61.300 -0.033 0.000 1.368 329 I CB 0.005 37.982 38.000 -0.038 0.000 1.058 329 I HN 0.080 nan 8.210 nan 0.000 0.410 330 L N 0.990 122.188 121.223 -0.040 0.000 1.989 330 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 330 L C -0.345 176.513 176.870 -0.019 0.000 1.071 330 L CA 1.973 56.792 54.840 -0.035 0.000 0.749 330 L CB -1.867 40.163 42.059 -0.048 0.000 0.890 330 L HN 0.208 nan 8.230 nan 0.000 0.431 331 P HA -0.157 nan 4.420 nan 0.000 0.216 331 P C 1.544 178.842 177.300 -0.003 0.000 1.153 331 P CA 1.685 64.783 63.100 -0.003 0.000 0.858 331 P CB -0.112 31.588 31.700 -0.000 0.000 0.789 332 T N -0.533 114.017 114.554 -0.007 0.000 2.746 332 T HA -0.160 4.190 4.350 -0.002 0.000 0.267 332 T C 1.916 176.614 174.700 -0.002 0.000 1.039 332 T CA 1.717 63.814 62.100 -0.004 0.000 1.142 332 T CB -1.016 67.847 68.868 -0.008 0.000 0.866 332 T HN 0.071 nan 8.240 nan 0.000 0.444 333 A N 1.179 123.993 122.820 -0.010 0.000 1.933 333 A HA 0.023 4.342 4.320 -0.002 0.000 0.218 333 A C 2.271 179.854 177.584 -0.002 0.000 1.175 333 A CA 1.168 53.198 52.037 -0.012 0.000 0.628 333 A CB -0.774 18.210 19.000 -0.026 0.000 0.814 333 A HN 0.502 nan 8.150 nan 0.000 0.444 334 L N -1.063 120.160 121.223 0.000 0.000 2.217 334 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 334 L C 2.454 179.335 176.870 0.018 0.000 1.107 334 L CA 1.179 56.023 54.840 0.008 0.000 0.783 334 L CB -0.416 41.647 42.059 0.007 0.000 0.919 334 L HN 0.332 nan 8.230 nan 0.000 0.442 335 K N 0.057 120.466 120.400 0.016 0.000 2.009 335 K HA -0.159 4.160 4.320 -0.002 0.000 0.210 335 K C 2.087 178.710 176.600 0.038 0.000 1.049 335 K CA 1.420 57.718 56.287 0.019 0.000 0.929 335 K CB -0.390 32.117 32.500 0.012 0.000 0.714 335 K HN 0.047 nan 8.250 nan 0.000 0.440 336 V N 2.053 121.996 119.914 0.048 0.000 2.282 336 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 336 V C 2.264 178.459 176.094 0.168 0.000 1.057 336 V CA 1.736 64.097 62.300 0.101 0.000 1.032 336 V CB -0.463 31.399 31.823 0.066 0.000 0.645 336 V HN 0.297 nan 8.190 nan 0.000 0.447 337 L N -0.411 120.864 121.223 0.086 0.000 2.056 337 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 337 L C 2.739 179.665 176.870 0.094 0.000 1.078 337 L CA 1.575 56.464 54.840 0.082 0.000 0.749 337 L CB -0.671 41.404 42.059 0.026 0.000 0.901 337 L HN 0.363 nan 8.230 nan 0.000 0.433 338 E N 1.118 121.353 120.200 0.058 0.000 2.118 338 E HA -0.232 4.118 4.350 -0.002 0.000 0.195 338 E C 1.994 178.608 176.600 0.023 0.000 0.992 338 E CA 1.330 57.751 56.400 0.034 0.000 0.804 338 E CB 0.097 29.808 29.700 0.019 0.000 0.741 338 E HN 0.450 nan 8.360 nan 0.000 0.458 339 K N -0.761 119.650 120.400 0.018 0.000 2.209 339 K HA -0.135 4.184 4.320 -0.002 0.000 0.204 339 K C 1.345 177.840 176.600 -0.174 0.000 1.048 339 K CA 1.078 57.315 56.287 -0.083 0.000 0.940 339 K CB -0.151 32.274 32.500 -0.125 0.000 0.729 339 K HN 0.254 nan 8.250 nan 0.000 0.451 340 H N 0.487 119.551 119.070 -0.010 0.000 2.520 340 H HA 0.066 4.618 4.556 -0.005 0.000 0.284 340 H C -0.359 174.964 175.328 -0.009 0.000 1.037 340 H CA -0.335 55.707 56.048 -0.010 0.000 1.168 340 H CB 0.243 29.997 29.762 -0.013 0.000 1.497 340 H HN 0.091 nan 8.280 nan 0.000 0.547 341 K N 0.859 121.302 120.400 0.071 0.000 2.485 341 K HA 0.084 4.403 4.320 -0.002 0.000 0.277 341 K C -0.285 176.333 176.600 0.030 0.000 0.990 341 K CA -0.231 56.082 56.287 0.043 0.000 0.994 341 K CB 0.820 33.334 32.500 0.023 0.000 0.906 341 K HN -0.137 nan 8.250 nan 0.000 0.488 342 V N 3.152 123.082 119.914 0.025 0.000 2.655 342 V HA 0.030 4.149 4.120 -0.002 0.000 0.300 342 V C 0.084 176.183 176.094 0.009 0.000 1.044 342 V CA -0.412 61.898 62.300 0.017 0.000 1.095 342 V CB 1.075 32.906 31.823 0.014 0.000 0.952 342 V HN 0.572 nan 8.190 nan 0.000 0.485 343 V N 4.630 124.547 119.914 0.004 0.000 2.495 343 V HA 0.501 4.621 4.120 -0.002 0.000 0.298 343 V C 0.073 176.168 176.094 0.001 0.000 1.031 343 V CA -0.641 61.659 62.300 0.001 0.000 0.871 343 V CB 1.681 33.502 31.823 -0.004 0.000 0.988 343 V HN 0.863 nan 8.190 nan 0.000 0.432 344 E N 2.919 123.120 120.200 0.001 0.000 2.405 344 E HA 0.718 5.067 4.350 -0.002 0.000 0.249 344 E C -0.626 175.974 176.600 -0.000 0.000 1.028 344 E CA -0.438 55.963 56.400 0.001 0.000 0.897 344 E CB 2.637 32.338 29.700 0.002 0.000 1.262 344 E HN 0.959 nan 8.360 nan 0.000 0.442 345 E N 0.000 120.200 120.200 -0.000 0.000 2.725 345 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 345 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 345 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440