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 3daf_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 IVTHACTIPT TKFAKIFKDL GREDLNITSY DATA SEQUENCE HPGCVPEMKG QVYIAEGYAS EEAVNKLYEI GKIARGKAFK MPANLIGPVC DATA SEQUENCE DMCSAVTATV YAGLLAYRDA VTKILGAPAD FAQMMADEAL TQIHNLMKEK DATA SEQUENCE GIANMEEALD PAALLGTADS MCFGPLAEIL PTALKVLEVH KVVE 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 32.577 32.600 -0.038 0.000 1.302 2 K N 2.695 123.069 120.400 -0.043 0.000 2.206 2 K HA 0.776 5.097 4.320 0.002 0.000 0.264 2 K C -1.832 174.735 176.600 -0.054 0.000 0.967 2 K CA -0.604 55.654 56.287 -0.048 0.000 0.844 2 K CB 1.282 33.758 32.500 -0.040 0.000 1.099 2 K HN 0.818 nan 8.250 nan 0.000 0.441 3 I N 3.147 123.678 120.570 -0.065 0.000 2.433 3 I HA 0.338 4.509 4.170 0.002 0.000 0.292 3 I C -0.354 175.726 176.117 -0.061 0.000 1.001 3 I CA -0.943 60.314 61.300 -0.072 0.000 1.119 3 I CB 1.974 39.915 38.000 -0.099 0.000 1.289 3 I HN 0.665 nan 8.210 nan 0.000 0.438 4 A N 7.693 130.482 122.820 -0.051 0.000 2.305 4 A HA 0.802 5.123 4.320 0.002 0.000 0.322 4 A C -0.581 176.991 177.584 -0.020 0.000 1.187 4 A CA -0.437 51.573 52.037 -0.044 0.000 0.825 4 A CB 0.632 19.599 19.000 -0.055 0.000 1.164 4 A HN 0.686 nan 8.150 nan 0.000 0.498 5 I N 3.151 123.721 120.570 0.000 0.000 2.382 5 I HA 0.246 4.417 4.170 0.002 0.000 0.286 5 I C -0.876 175.287 176.117 0.076 0.000 1.002 5 I CA -0.211 61.124 61.300 0.058 0.000 1.135 5 I CB 1.492 39.528 38.000 0.060 0.000 1.288 5 I HN 0.482 nan 8.210 nan 0.000 0.448 6 L N 6.736 128.029 121.223 0.117 0.000 2.272 6 L HA 0.698 5.039 4.340 0.002 0.000 0.284 6 L C 0.335 177.340 176.870 0.226 0.000 1.045 6 L CA -0.503 54.404 54.840 0.111 0.000 0.842 6 L CB 0.896 42.967 42.059 0.020 0.000 1.224 6 L HN 0.889 nan 8.230 nan 0.000 0.430 7 G N 1.947 110.878 108.800 0.220 0.000 3.363 7 G HA2 0.083 4.044 3.960 0.002 0.000 0.685 7 G HA3 0.083 4.044 3.960 0.002 0.000 0.685 7 G C 0.126 175.172 174.900 0.243 0.000 1.199 7 G CA -0.261 45.008 45.100 0.282 0.000 0.946 7 G HN 0.719 nan 8.290 nan 0.000 0.558 8 A N 1.171 124.102 122.820 0.185 0.000 2.095 8 A HA 0.760 5.081 4.320 0.002 0.000 0.212 8 A C 2.184 179.845 177.584 0.128 0.000 1.162 8 A CA 1.884 53.985 52.037 0.106 0.000 0.753 8 A CB -0.396 18.622 19.000 0.030 0.000 0.840 8 A HN 3.023 nan 8.150 nan 0.000 0.468 9 G N -2.009 106.976 108.800 0.309 0.000 2.781 9 G HA2 -0.009 3.952 3.960 0.002 0.000 0.683 9 G HA3 -0.009 3.952 3.960 0.002 0.000 0.683 9 G C -0.364 174.761 174.900 0.375 0.000 1.390 9 G CA -0.285 45.081 45.100 0.444 0.000 0.850 9 G HN 1.470 nan 8.290 nan 0.000 0.557 10 C N 0.425 119.888 119.300 0.271 0.000 2.626 10 C HA 0.689 5.150 4.460 0.002 0.000 0.310 10 C C 1.357 176.157 174.990 -0.318 0.000 1.191 10 C CA -0.628 58.424 59.018 0.058 0.000 1.517 10 C CB 0.920 28.692 27.740 0.054 0.000 2.102 10 C HN 1.001 nan 8.230 nan 0.000 0.479 11 Y N 4.137 123.980 120.300 -0.762 0.000 2.561 11 Y HA 0.053 4.604 4.550 0.001 0.000 0.291 11 Y C 2.423 178.059 175.900 -0.440 0.000 1.141 11 Y CA 1.806 59.296 58.100 -1.016 0.000 1.303 11 Y CB -0.086 37.834 38.460 -0.900 0.000 1.015 11 Y HN 0.821 nan 8.280 nan 0.000 0.547 12 R N -0.777 119.591 120.500 -0.219 0.000 2.091 12 R HA -0.178 4.162 4.340 0.002 0.000 0.238 12 R C 1.904 178.110 176.300 -0.158 0.000 1.136 12 R CA 2.098 58.121 56.100 -0.128 0.000 0.959 12 R CB -1.625 28.649 30.300 -0.044 0.000 0.856 12 R HN 0.361 nan 8.270 nan 0.000 0.437 13 T N -1.795 112.688 114.554 -0.117 0.000 2.951 13 T HA -0.067 4.283 4.350 0.002 0.000 0.268 13 T C 1.326 175.965 174.700 -0.101 0.000 1.073 13 T CA 1.200 63.263 62.100 -0.062 0.000 1.134 13 T CB -0.325 68.543 68.868 -0.000 0.000 0.884 13 T HN 0.363 nan 8.240 nan 0.000 0.479 14 H N 2.061 120.831 119.070 -0.500 0.000 2.333 14 H HA 0.428 4.985 4.556 0.002 0.000 0.302 14 H C 2.742 177.711 175.328 -0.599 0.000 1.075 14 H CA 1.044 56.696 56.048 -0.660 0.000 1.348 14 H CB -1.072 27.960 29.762 -1.217 0.000 1.393 14 H HN 0.526 nan 8.280 nan 0.000 0.509 15 A N 1.061 123.548 122.820 -0.554 0.000 1.883 15 A HA -0.160 4.161 4.320 0.002 0.000 0.217 15 A C 2.592 180.116 177.584 -0.099 0.000 1.186 15 A CA 2.140 54.059 52.037 -0.197 0.000 0.624 15 A CB -1.160 17.827 19.000 -0.022 0.000 0.822 15 A HN 0.468 nan 8.150 nan 0.000 0.444 16 A N -0.325 122.433 122.820 -0.103 0.000 1.933 16 A HA 0.174 4.495 4.320 0.002 0.000 0.218 16 A C 2.474 180.021 177.584 -0.062 0.000 1.175 16 A CA 2.010 54.010 52.037 -0.061 0.000 0.628 16 A CB -0.951 18.017 19.000 -0.054 0.000 0.814 16 A HN 1.112 nan 8.150 nan 0.000 0.444 17 A N -1.662 121.106 122.820 -0.088 0.000 1.972 17 A HA 0.273 4.594 4.320 0.002 0.000 0.219 17 A C 2.243 179.790 177.584 -0.062 0.000 1.169 17 A CA 1.794 53.782 52.037 -0.081 0.000 0.635 17 A CB -1.117 17.816 19.000 -0.112 0.000 0.810 17 A HN 1.958 nan 8.150 nan 0.000 0.446 18 G N -1.048 107.716 108.800 -0.059 0.000 2.162 18 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 18 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 18 G C 0.612 175.497 174.900 -0.025 0.000 0.976 18 G CA 0.776 45.858 45.100 -0.030 0.000 0.655 18 G HN 1.524 nan 8.290 nan 0.000 0.533 19 I N -1.580 118.964 120.570 -0.042 0.000 3.994 19 I HA 0.476 4.647 4.170 0.002 0.000 0.323 19 I C 0.444 176.538 176.117 -0.038 0.000 1.501 19 I CA 0.186 61.466 61.300 -0.034 0.000 1.112 19 I CB 0.561 38.538 38.000 -0.038 0.000 1.254 19 I HN 0.209 nan 8.210 nan 0.000 0.495 20 T N -0.709 113.818 114.554 -0.046 0.000 2.942 20 T HA 0.758 5.109 4.350 0.002 0.000 0.289 20 T C -0.393 174.308 174.700 0.002 0.000 1.044 20 T CA -0.497 61.571 62.100 -0.053 0.000 1.023 20 T CB 2.270 71.057 68.868 -0.134 0.000 1.123 20 T HN 0.494 nan 8.240 nan 0.000 0.512 21 N N -0.880 117.824 118.700 0.005 0.000 3.316 21 N HA 0.439 5.180 4.740 0.002 0.000 0.300 21 N C -1.249 174.234 175.510 -0.045 0.000 1.567 21 N CA -1.361 51.773 53.050 0.138 0.000 0.821 21 N CB 0.139 38.814 38.487 0.313 0.000 1.748 21 N HN 0.509 nan 8.380 nan 0.000 0.603 22 F N -0.303 119.699 119.950 0.087 0.000 2.750 22 F HA 0.376 4.904 4.527 0.002 0.000 0.297 22 F C 1.671 177.316 175.800 -0.258 0.000 1.138 22 F CA -0.585 57.293 58.000 -0.203 0.000 1.346 22 F CB 0.179 38.929 39.000 -0.416 0.000 0.965 22 F HN 0.415 nan 8.300 nan 0.000 0.514 23 M N 0.816 120.480 119.600 0.107 0.000 2.080 23 M HA -0.199 4.282 4.480 0.002 0.000 0.260 23 M C 2.518 178.863 176.300 0.075 0.000 1.068 23 M CA 1.931 57.318 55.300 0.144 0.000 1.109 23 M CB -0.178 32.533 32.600 0.185 0.000 1.342 23 M HN 0.106 nan 8.290 nan 0.000 0.405 24 R N 0.234 120.777 120.500 0.072 0.000 2.066 24 R HA 0.061 4.402 4.340 0.002 0.000 0.232 24 R C 2.014 178.352 176.300 0.063 0.000 1.131 24 R CA 2.053 58.194 56.100 0.068 0.000 0.955 24 R CB -1.213 29.134 30.300 0.078 0.000 0.851 24 R HN 0.430 nan 8.270 nan 0.000 0.432 25 A N -0.034 122.831 122.820 0.076 0.000 1.917 25 A HA -0.230 4.091 4.320 0.002 0.000 0.219 25 A C 2.557 180.156 177.584 0.026 0.000 1.182 25 A CA 1.877 53.961 52.037 0.078 0.000 0.633 25 A CB -1.243 17.859 19.000 0.169 0.000 0.819 25 A HN 0.579 nan 8.150 nan 0.000 0.448 26 C N -0.991 118.305 119.300 -0.007 0.000 2.446 26 C HA -0.052 4.409 4.460 0.002 0.000 0.277 26 C C 2.652 177.646 174.990 0.007 0.000 1.275 26 C CA 1.042 60.044 59.018 -0.028 0.000 1.727 26 C CB -1.270 26.438 27.740 -0.053 0.000 2.010 26 C HN 0.695 nan 8.230 nan 0.000 0.486 27 E N 0.419 120.634 120.200 0.026 0.000 2.051 27 E HA -0.180 4.171 4.350 0.002 0.000 0.192 27 E C 2.141 178.753 176.600 0.020 0.000 0.991 27 E CA 1.425 57.842 56.400 0.029 0.000 0.799 27 E CB -0.167 29.556 29.700 0.039 0.000 0.748 27 E HN 0.475 nan 8.360 nan 0.000 0.449 28 V N 1.537 121.466 119.914 0.024 0.000 2.295 28 V HA -0.295 3.826 4.120 0.002 0.000 0.246 28 V C 2.394 178.486 176.094 -0.004 0.000 1.049 28 V CA 1.831 64.144 62.300 0.022 0.000 1.024 28 V CB -0.904 30.944 31.823 0.043 0.000 0.648 28 V HN 0.331 nan 8.190 nan 0.000 0.447 29 A N -0.025 122.787 122.820 -0.014 0.000 1.903 29 A HA -0.359 3.962 4.320 0.002 0.000 0.219 29 A C 2.355 179.918 177.584 -0.036 0.000 1.191 29 A CA 2.671 54.684 52.037 -0.040 0.000 0.638 29 A CB -0.599 18.376 19.000 -0.041 0.000 0.823 29 A HN 0.563 nan 8.150 nan 0.000 0.451 30 K N -0.725 119.665 120.400 -0.017 0.000 2.026 30 K HA -0.224 4.097 4.320 0.002 0.000 0.208 30 K C 2.091 178.684 176.600 -0.012 0.000 1.048 30 K CA 1.760 58.041 56.287 -0.011 0.000 0.929 30 K CB -0.156 32.346 32.500 0.002 0.000 0.713 30 K HN 0.400 nan 8.250 nan 0.000 0.439 31 E N 0.428 120.624 120.200 -0.007 0.000 2.077 31 E HA -0.147 4.204 4.350 0.002 0.000 0.193 31 E C 1.565 178.158 176.600 -0.011 0.000 0.989 31 E CA 1.697 58.095 56.400 -0.004 0.000 0.800 31 E CB 0.047 29.750 29.700 0.005 0.000 0.746 31 E HN 0.272 nan 8.360 nan 0.000 0.452 32 V N -2.965 116.933 119.914 -0.026 0.000 3.647 32 V HA 0.433 4.554 4.120 0.002 0.000 0.279 32 V C 1.260 177.315 176.094 -0.065 0.000 1.314 32 V CA 0.420 62.695 62.300 -0.041 0.000 1.125 32 V CB -0.438 31.349 31.823 -0.059 0.000 0.907 32 V HN 0.302 nan 8.190 nan 0.000 0.434 33 G N 1.190 109.959 108.800 -0.052 0.000 2.305 33 G HA2 -0.284 3.677 3.960 0.002 0.000 0.287 33 G HA3 -0.284 3.677 3.960 0.002 0.000 0.287 33 G C 0.073 174.928 174.900 -0.074 0.000 1.036 33 G CA 0.800 45.870 45.100 -0.050 0.000 0.887 33 G HN 0.660 nan 8.290 nan 0.000 0.505 34 K N -0.300 120.037 120.400 -0.105 0.000 2.579 34 K HA 0.281 4.602 4.320 0.002 0.000 0.225 34 K C -1.910 174.633 176.600 -0.095 0.000 0.992 34 K CA -1.874 54.337 56.287 -0.127 0.000 1.018 34 K CB 2.396 34.748 32.500 -0.246 0.000 1.249 34 K HN -0.055 nan 8.250 nan 0.000 0.489 35 P HA -0.193 nan 4.420 nan 0.000 0.217 35 P C 0.537 177.802 177.300 -0.058 0.000 1.148 35 P CA 1.259 64.328 63.100 -0.053 0.000 0.828 35 P CB 0.386 32.063 31.700 -0.039 0.000 0.783 36 E N -0.776 119.391 120.200 -0.055 0.000 2.209 36 E HA -0.145 4.206 4.350 0.002 0.000 0.196 36 E C 1.828 178.401 176.600 -0.046 0.000 0.993 36 E CA 0.807 57.180 56.400 -0.045 0.000 0.819 36 E CB -0.911 28.774 29.700 -0.025 0.000 0.745 36 E HN 0.314 nan 8.360 nan 0.000 0.477 37 I N 0.333 120.872 120.570 -0.052 0.000 2.493 37 I HA -0.222 3.948 4.170 0.002 0.000 0.254 37 I C 2.130 178.233 176.117 -0.024 0.000 1.160 37 I CA 0.699 61.982 61.300 -0.027 0.000 1.445 37 I CB -0.237 37.740 38.000 -0.038 0.000 1.086 37 I HN 0.102 nan 8.210 nan 0.000 0.433 38 A N 0.719 123.503 122.820 -0.061 0.000 2.070 38 A HA -0.091 4.230 4.320 0.002 0.000 0.220 38 A C 2.103 179.565 177.584 -0.202 0.000 1.159 38 A CA 1.222 53.200 52.037 -0.100 0.000 0.656 38 A CB -0.562 18.363 19.000 -0.125 0.000 0.800 38 A HN 0.470 nan 8.150 nan 0.000 0.453 39 L N 0.327 121.425 121.223 -0.208 0.000 2.592 39 L HA 0.068 4.409 4.340 0.002 0.000 0.227 39 L C 1.200 178.026 176.870 -0.073 0.000 1.127 39 L CA 0.294 54.925 54.840 -0.347 0.000 0.884 39 L CB -0.448 41.465 42.059 -0.244 0.000 1.065 39 L HN 0.442 nan 8.230 nan 0.000 0.457 40 T N -1.721 112.872 114.554 0.065 0.000 2.868 40 T HA 0.328 4.679 4.350 0.002 0.000 0.292 40 T C -0.235 174.608 174.700 0.239 0.000 1.028 40 T CA -0.441 61.719 62.100 0.100 0.000 1.059 40 T CB 1.102 69.997 68.868 0.044 0.000 0.991 40 T HN 0.394 nan 8.240 nan 0.000 0.531 41 H N -1.380 117.734 119.070 0.074 0.000 2.977 41 H HA 0.740 5.297 4.556 0.001 0.000 0.350 41 H C 0.338 175.576 175.328 -0.150 0.000 1.238 41 H CA -0.259 55.795 56.048 0.009 0.000 1.124 41 H CB 0.845 30.629 29.762 0.038 0.000 1.866 41 H HN 0.827 nan 8.280 nan 0.000 0.550 42 S N -0.131 115.533 115.700 -0.060 0.000 3.762 42 S HA -0.341 4.130 4.470 0.002 0.000 0.627 42 S C 1.559 175.478 174.600 -1.134 0.000 2.389 42 S CA 1.917 59.763 58.200 -0.591 0.000 3.978 42 S CB -2.033 60.969 63.200 -0.329 0.000 0.234 42 S HN 1.459 nan 8.310 nan 0.000 0.960 43 S N 1.430 116.226 115.700 -1.507 0.000 2.515 43 S HA 0.019 4.490 4.470 0.002 0.000 0.231 43 S C 1.618 176.003 174.600 -0.358 0.000 0.987 43 S CA 1.059 58.693 58.200 -0.944 0.000 0.936 43 S CB -0.481 62.306 63.200 -0.689 0.000 0.766 43 S HN 0.507 nan 8.310 nan 0.000 0.528 44 I N 2.648 123.017 120.570 -0.336 0.000 2.252 44 I HA -0.087 4.084 4.170 0.002 0.000 0.245 44 I C 2.524 178.602 176.117 -0.064 0.000 1.102 44 I CA 1.169 62.385 61.300 -0.139 0.000 1.385 44 I CB -2.279 35.655 38.000 -0.109 0.000 1.064 44 I HN 0.314 nan 8.210 nan 0.000 0.414 45 T N 0.859 115.352 114.554 -0.102 0.000 2.684 45 T HA -0.210 4.141 4.350 0.002 0.000 0.267 45 T C 1.953 176.732 174.700 0.132 0.000 1.036 45 T CA 1.470 63.576 62.100 0.011 0.000 1.148 45 T CB -0.408 68.458 68.868 -0.003 0.000 0.863 45 T HN 0.098 nan 8.240 nan 0.000 0.436 46 Y N 1.612 121.894 120.300 -0.030 0.000 2.081 46 Y HA -0.103 4.448 4.550 0.001 0.000 0.280 46 Y C 2.880 178.789 175.900 0.015 0.000 1.163 46 Y CA 0.706 58.833 58.100 0.046 0.000 1.135 46 Y CB -1.419 37.077 38.460 0.060 0.000 0.970 46 Y HN 0.287 nan 8.280 nan 0.000 0.498 47 G N -0.782 108.109 108.800 0.152 0.000 2.446 47 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 47 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 47 G C 1.967 176.893 174.900 0.044 0.000 1.168 47 G CA 1.428 46.560 45.100 0.054 0.000 0.771 47 G HN 0.501 nan 8.290 nan 0.000 0.551 48 A N 0.868 123.743 122.820 0.092 0.000 1.877 48 A HA -0.030 4.291 4.320 0.002 0.000 0.216 48 A C 2.150 179.852 177.584 0.197 0.000 1.186 48 A CA 1.994 54.139 52.037 0.181 0.000 0.620 48 A CB -0.474 18.633 19.000 0.178 0.000 0.822 48 A HN 0.455 nan 8.150 nan 0.000 0.443 49 E N -0.260 120.029 120.200 0.147 0.000 2.070 49 E HA -0.208 4.143 4.350 0.002 0.000 0.197 49 E C 1.966 178.607 176.600 0.069 0.000 1.004 49 E CA 1.484 57.956 56.400 0.121 0.000 0.805 49 E CB -0.331 29.449 29.700 0.134 0.000 0.744 49 E HN 0.630 nan 8.360 nan 0.000 0.451 50 L N 0.197 121.439 121.223 0.032 0.000 2.027 50 L HA -0.177 4.164 4.340 0.002 0.000 0.206 50 L C 2.484 179.312 176.870 -0.070 0.000 1.074 50 L CA 0.468 55.291 54.840 -0.028 0.000 0.745 50 L CB -0.280 41.740 42.059 -0.065 0.000 0.898 50 L HN 0.173 nan 8.230 nan 0.000 0.433 51 L N -1.186 119.959 121.223 -0.129 0.000 2.093 51 L HA -0.189 4.152 4.340 0.002 0.000 0.208 51 L C 2.535 179.210 176.870 -0.326 0.000 1.085 51 L CA 1.891 56.567 54.840 -0.273 0.000 0.755 51 L CB -0.623 41.178 42.059 -0.429 0.000 0.904 51 L HN 0.285 nan 8.230 nan 0.000 0.435 52 H N -1.656 117.410 119.070 -0.005 0.000 2.520 52 H HA 0.186 4.743 4.556 0.001 0.000 0.279 52 H C 2.054 177.378 175.328 -0.006 0.000 0.990 52 H CA 1.041 57.086 56.048 -0.005 0.000 1.288 52 H CB 0.458 30.220 29.762 -0.000 0.000 1.446 52 H HN 0.335 nan 8.280 nan 0.000 0.538 53 L N 0.479 121.753 121.223 0.085 0.000 2.408 53 L HA 0.114 4.454 4.340 0.002 0.000 0.215 53 L C 0.212 177.088 176.870 0.011 0.000 1.081 53 L CA 0.183 55.051 54.840 0.047 0.000 0.840 53 L CB 0.805 42.889 42.059 0.042 0.000 1.002 53 L HN -0.114 nan 8.230 nan 0.000 0.468 54 V N 0.763 120.673 119.914 -0.007 0.000 2.328 54 V HA 0.199 4.320 4.120 0.002 0.000 0.278 54 V C -1.470 174.607 176.094 -0.029 0.000 1.021 54 V CA -1.160 61.125 62.300 -0.024 0.000 0.838 54 V CB 1.092 32.894 31.823 -0.035 0.000 0.999 54 V HN -0.029 nan 8.190 nan 0.000 0.447 55 P HA -0.151 nan 4.420 nan 0.000 0.215 55 P C 1.146 178.429 177.300 -0.028 0.000 1.157 55 P CA 1.206 64.293 63.100 -0.021 0.000 0.874 55 P CB 0.377 32.067 31.700 -0.016 0.000 0.790 56 D N -1.378 119.004 120.400 -0.030 0.000 2.348 56 D HA -0.036 4.605 4.640 0.002 0.000 0.216 56 D C -0.044 176.231 176.300 -0.041 0.000 0.970 56 D CA 0.201 54.182 54.000 -0.032 0.000 0.889 56 D CB -0.161 40.622 40.800 -0.028 0.000 0.912 56 D HN -0.119 nan 8.370 nan 0.000 0.524 57 V N 1.832 121.715 119.914 -0.051 0.000 2.415 57 V HA 0.056 4.177 4.120 0.002 0.000 0.267 57 V C 1.199 177.249 176.094 -0.072 0.000 1.042 57 V CA 0.270 62.531 62.300 -0.066 0.000 1.000 57 V CB 1.247 33.022 31.823 -0.079 0.000 1.015 57 V HN 0.076 nan 8.190 nan 0.000 0.478 58 K N 3.313 123.673 120.400 -0.066 0.000 2.370 58 K HA 0.255 4.576 4.320 0.002 0.000 0.194 58 K C 0.533 177.090 176.600 -0.072 0.000 1.070 58 K CA 0.237 56.486 56.287 -0.063 0.000 0.998 58 K CB 1.204 33.676 32.500 -0.046 0.000 0.911 58 K HN 0.758 nan 8.250 nan 0.000 0.533 59 E N 0.652 120.807 120.200 -0.074 0.000 2.321 59 E HA 0.300 4.651 4.350 0.002 0.000 0.278 59 E C -1.717 174.834 176.600 -0.081 0.000 0.902 59 E CA -0.502 55.852 56.400 -0.076 0.000 0.758 59 E CB 2.236 31.899 29.700 -0.061 0.000 1.213 59 E HN -0.269 nan 8.360 nan 0.000 0.426 60 V N 5.692 125.553 119.914 -0.087 0.000 2.525 60 V HA 0.463 4.584 4.120 0.002 0.000 0.299 60 V C -0.368 175.681 176.094 -0.076 0.000 1.034 60 V CA -0.714 61.539 62.300 -0.079 0.000 0.863 60 V CB 1.582 33.356 31.823 -0.082 0.000 0.999 60 V HN 0.709 nan 8.190 nan 0.000 0.423 61 I N 5.267 125.795 120.570 -0.070 0.000 2.433 61 I HA 0.641 4.812 4.170 0.002 0.000 0.292 61 I C -0.910 175.171 176.117 -0.060 0.000 1.001 61 I CA -0.591 60.661 61.300 -0.080 0.000 1.119 61 I CB 1.753 39.704 38.000 -0.082 0.000 1.289 61 I HN 0.391 nan 8.210 nan 0.000 0.438 62 V N 6.435 126.308 119.914 -0.069 0.000 2.398 62 V HA 0.404 4.525 4.120 0.002 0.000 0.286 62 V C 0.060 176.168 176.094 0.025 0.000 1.026 62 V CA -0.362 61.942 62.300 0.006 0.000 0.868 62 V CB 1.336 33.194 31.823 0.060 0.000 0.982 62 V HN 0.759 nan 8.190 nan 0.000 0.443 63 S N 3.576 119.328 115.700 0.087 0.000 2.472 63 S HA 0.653 5.124 4.470 0.002 0.000 0.303 63 S C -1.219 173.529 174.600 0.246 0.000 1.099 63 S CA -0.491 57.790 58.200 0.135 0.000 1.077 63 S CB 1.088 64.306 63.200 0.030 0.000 1.031 63 S HN 0.919 nan 8.310 nan 0.000 0.487 64 D N 3.007 123.621 120.400 0.356 0.000 2.836 64 D HA 0.298 4.939 4.640 0.002 0.000 0.215 64 D C -2.394 174.001 176.300 0.158 0.000 1.255 64 D CA -1.368 52.752 54.000 0.199 0.000 0.822 64 D CB 2.258 43.079 40.800 0.035 0.000 1.656 64 D HN 0.164 nan 8.370 nan 0.000 0.511 65 P HA -0.086 nan 4.420 nan 0.000 0.221 65 P C 1.669 178.974 177.300 0.009 0.000 1.145 65 P CA 0.970 64.111 63.100 0.068 0.000 0.795 65 P CB -0.121 31.614 31.700 0.059 0.000 0.775 66 C N -3.088 116.144 119.300 -0.112 0.000 2.411 66 C HA -0.107 4.354 4.460 0.002 0.000 0.279 66 C C 2.242 177.104 174.990 -0.214 0.000 1.288 66 C CA 0.106 59.000 59.018 -0.207 0.000 1.764 66 C CB -2.522 25.025 27.740 -0.321 0.000 1.974 66 C HN 0.059 nan 8.230 nan 0.000 0.498 67 F N 2.052 122.015 119.950 0.022 0.000 2.494 67 F HA 0.163 4.690 4.527 0.001 0.000 0.298 67 F C 2.398 178.208 175.800 0.016 0.000 1.106 67 F CA 1.103 59.110 58.000 0.013 0.000 1.452 67 F CB -0.512 38.488 39.000 0.001 0.000 1.085 67 F HN 0.391 nan 8.300 nan 0.000 0.569 68 A N -1.650 121.256 122.820 0.143 0.000 2.470 68 A HA 0.220 4.541 4.320 0.002 0.000 0.251 68 A C 0.763 178.382 177.584 0.058 0.000 1.245 68 A CA -0.150 51.945 52.037 0.096 0.000 0.932 68 A CB 0.002 19.053 19.000 0.086 0.000 1.037 68 A HN -0.018 nan 8.150 nan 0.000 0.522 69 E N 0.048 120.271 120.200 0.039 0.000 2.239 69 E HA 0.501 4.852 4.350 0.002 0.000 0.261 69 E C -1.078 175.536 176.600 0.023 0.000 1.016 69 E CA -0.420 55.994 56.400 0.023 0.000 0.882 69 E CB 1.255 30.959 29.700 0.007 0.000 1.190 69 E HN 0.209 nan 8.360 nan 0.000 0.415 70 E N 1.246 121.459 120.200 0.021 0.000 2.191 70 E HA 0.271 4.622 4.350 0.002 0.000 0.263 70 E C -1.965 174.646 176.600 0.018 0.000 0.881 70 E CA -1.891 54.522 56.400 0.022 0.000 0.757 70 E CB 1.321 31.035 29.700 0.023 0.000 1.147 70 E HN 0.079 nan 8.360 nan 0.000 0.414 71 P HA 0.122 nan 4.420 nan 0.000 0.225 71 P C 0.580 177.891 177.300 0.018 0.000 1.156 71 P CA 1.011 64.124 63.100 0.022 0.000 0.787 71 P CB 0.230 31.944 31.700 0.024 0.000 0.802 72 G N 0.606 109.406 108.800 -0.000 0.000 2.512 72 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 72 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 72 G C -0.679 174.186 174.900 -0.058 0.000 1.199 72 G CA -0.156 44.922 45.100 -0.036 0.000 0.941 72 G HN 0.479 nan 8.290 nan 0.000 0.569 73 L N 0.743 121.901 121.223 -0.108 0.000 2.456 73 L HA 0.525 4.866 4.340 0.002 0.000 0.277 73 L C 0.359 177.230 176.870 0.002 0.000 1.124 73 L CA -0.333 54.441 54.840 -0.109 0.000 0.880 73 L CB 0.592 42.524 42.059 -0.211 0.000 1.192 73 L HN 0.500 nan 8.230 nan 0.000 0.463 74 V N 6.203 126.135 119.914 0.029 0.000 2.370 74 V HA 0.291 4.412 4.120 0.002 0.000 0.279 74 V C -0.112 175.991 176.094 0.015 0.000 1.029 74 V CA -0.591 61.729 62.300 0.034 0.000 0.870 74 V CB 1.670 33.521 31.823 0.047 0.000 0.984 74 V HN 0.409 nan 8.190 nan 0.000 0.451 75 V N 6.859 126.740 119.914 -0.055 0.000 2.347 75 V HA 0.414 4.535 4.120 0.002 0.000 0.280 75 V C 0.144 176.210 176.094 -0.047 0.000 1.021 75 V CA -0.408 61.815 62.300 -0.129 0.000 0.847 75 V CB 1.526 33.060 31.823 -0.482 0.000 0.990 75 V HN 0.665 nan 8.190 nan 0.000 0.444 76 I N 5.637 126.207 120.570 0.001 0.000 2.347 76 I HA 0.171 4.342 4.170 0.002 0.000 0.294 76 I C 0.661 176.781 176.117 0.005 0.000 1.090 76 I CA -0.022 61.291 61.300 0.023 0.000 1.314 76 I CB 0.780 38.836 38.000 0.094 0.000 1.423 76 I HN 0.743 nan 8.210 nan 0.000 0.503 77 D N 4.839 125.214 120.400 -0.041 0.000 2.402 77 D HA -0.095 4.546 4.640 0.002 0.000 0.216 77 D C 1.038 177.268 176.300 -0.116 0.000 1.128 77 D CA -0.100 53.871 54.000 -0.049 0.000 0.833 77 D CB 0.093 40.877 40.800 -0.028 0.000 0.971 77 D HN 0.702 nan 8.370 nan 0.000 0.503 78 E N -0.016 120.028 120.200 -0.260 0.000 2.511 78 E HA -0.012 4.339 4.350 0.002 0.000 0.196 78 E C -0.450 175.772 176.600 -0.629 0.000 1.066 78 E CA -0.128 55.997 56.400 -0.458 0.000 0.871 78 E CB -0.301 29.060 29.700 -0.566 0.000 0.863 78 E HN 0.159 nan 8.360 nan 0.000 0.520 79 F N 1.861 121.771 119.950 -0.067 0.000 2.415 79 F HA 0.229 4.758 4.527 0.003 0.000 0.348 79 F C 0.391 176.138 175.800 -0.087 0.000 1.119 79 F CA -1.399 56.552 58.000 -0.082 0.000 1.069 79 F CB 1.133 40.058 39.000 -0.124 0.000 1.124 79 F HN -0.159 nan 8.300 nan 0.000 0.472 80 D N 5.950 126.405 120.400 0.092 0.000 2.339 80 D HA 0.112 4.753 4.640 0.002 0.000 0.256 80 D C -1.478 174.831 176.300 0.016 0.000 1.214 80 D CA -2.297 51.722 54.000 0.031 0.000 0.877 80 D CB 1.519 42.332 40.800 0.021 0.000 1.111 80 D HN 0.173 nan 8.370 nan 0.000 0.478 81 P HA -0.177 nan 4.420 nan 0.000 0.216 81 P C 1.005 178.285 177.300 -0.034 0.000 1.150 81 P CA 1.180 64.246 63.100 -0.056 0.000 0.843 81 P CB 0.453 32.119 31.700 -0.057 0.000 0.787 82 K N -0.021 120.371 120.400 -0.014 0.000 2.097 82 K HA -0.117 4.204 4.320 0.002 0.000 0.205 82 K C 2.201 178.809 176.600 0.014 0.000 1.050 82 K CA 1.199 57.484 56.287 -0.003 0.000 0.938 82 K CB -0.168 32.331 32.500 -0.002 0.000 0.718 82 K HN 0.255 nan 8.250 nan 0.000 0.442 83 E N 0.375 120.588 120.200 0.022 0.000 2.072 83 E HA -0.134 4.217 4.350 0.002 0.000 0.191 83 E C 2.002 178.637 176.600 0.058 0.000 0.985 83 E CA 0.911 57.335 56.400 0.040 0.000 0.801 83 E CB 0.085 29.817 29.700 0.052 0.000 0.750 83 E HN 0.006 nan 8.360 nan 0.000 0.452 84 V N 1.196 121.136 119.914 0.042 0.000 2.343 84 V HA -0.302 3.819 4.120 0.002 0.000 0.247 84 V C 2.278 178.463 176.094 0.152 0.000 1.051 84 V CA 1.719 64.061 62.300 0.070 0.000 1.036 84 V CB -0.395 31.358 31.823 -0.117 0.000 0.654 84 V HN 0.319 nan 8.190 nan 0.000 0.451 85 M N -0.934 118.694 119.600 0.047 0.000 2.117 85 M HA -0.176 4.305 4.480 0.002 0.000 0.262 85 M C 2.348 178.704 176.300 0.093 0.000 1.065 85 M CA 1.727 57.060 55.300 0.054 0.000 1.114 85 M CB -0.489 32.117 32.600 0.010 0.000 1.361 85 M HN 0.297 nan 8.290 nan 0.000 0.408 86 E N 0.272 120.513 120.200 0.069 0.000 2.077 86 E HA -0.168 4.183 4.350 0.002 0.000 0.193 86 E C 2.081 178.719 176.600 0.063 0.000 0.989 86 E CA 1.535 57.969 56.400 0.056 0.000 0.800 86 E CB -0.118 29.604 29.700 0.037 0.000 0.746 86 E HN 0.494 nan 8.360 nan 0.000 0.452 87 A N 0.583 123.447 122.820 0.074 0.000 1.902 87 A HA -0.204 4.117 4.320 0.002 0.000 0.217 87 A C 1.849 179.423 177.584 -0.016 0.000 1.181 87 A CA 1.825 53.871 52.037 0.016 0.000 0.623 87 A CB -0.730 18.265 19.000 -0.008 0.000 0.818 87 A HN 0.254 nan 8.150 nan 0.000 0.443 88 H N -0.375 118.713 119.070 0.031 0.000 2.307 88 H HA 0.106 4.663 4.556 0.001 0.000 0.303 88 H C 1.866 177.215 175.328 0.035 0.000 1.073 88 H CA 1.697 57.771 56.048 0.044 0.000 1.338 88 H CB -0.169 29.632 29.762 0.064 0.000 1.389 88 H HN 0.339 nan 8.280 nan 0.000 0.503 89 L N 0.302 121.617 121.223 0.155 0.000 2.291 89 L HA -0.067 4.274 4.340 0.002 0.000 0.214 89 L C 2.002 178.906 176.870 0.057 0.000 1.120 89 L CA 1.068 55.963 54.840 0.091 0.000 0.799 89 L CB -0.330 41.772 42.059 0.071 0.000 0.925 89 L HN 0.330 nan 8.230 nan 0.000 0.446 90 S N -0.531 115.197 115.700 0.046 0.000 2.603 90 S HA 0.095 4.566 4.470 0.002 0.000 0.220 90 S C 1.519 176.130 174.600 0.017 0.000 0.967 90 S CA 0.395 58.610 58.200 0.026 0.000 0.920 90 S CB 0.111 63.322 63.200 0.019 0.000 0.773 90 S HN 0.535 nan 8.310 nan 0.000 0.529 91 G N 1.742 110.554 108.800 0.020 0.000 2.136 91 G HA2 -0.216 3.745 3.960 0.002 0.000 0.242 91 G HA3 -0.216 3.745 3.960 0.002 0.000 0.242 91 G C -0.070 174.819 174.900 -0.018 0.000 0.989 91 G CA 0.110 45.214 45.100 0.008 0.000 0.682 91 G HN 0.590 nan 8.290 nan 0.000 0.522 92 N N 0.538 119.213 118.700 -0.041 0.000 2.735 92 N HA 0.221 4.962 4.740 0.002 0.000 0.312 92 N C -1.590 173.831 175.510 -0.149 0.000 1.843 92 N CA -0.729 52.282 53.050 -0.066 0.000 0.945 92 N CB 1.449 39.912 38.487 -0.040 0.000 1.299 92 N HN 0.237 nan 8.380 nan 0.000 0.489 93 P HA -0.126 nan 4.420 nan 0.000 0.218 93 P C 0.785 177.926 177.300 -0.266 0.000 1.148 93 P CA 1.251 64.038 63.100 -0.522 0.000 0.822 93 P CB 0.510 31.907 31.700 -0.505 0.000 0.784 94 E N 0.112 120.234 120.200 -0.130 0.000 2.516 94 E HA -0.042 4.309 4.350 0.002 0.000 0.199 94 E C 1.911 178.485 176.600 -0.044 0.000 1.069 94 E CA 0.661 57.023 56.400 -0.064 0.000 0.876 94 E CB -0.542 29.137 29.700 -0.035 0.000 0.843 94 E HN 0.416 nan 8.360 nan 0.000 0.530 95 S N -0.243 115.423 115.700 -0.056 0.000 2.489 95 S HA -0.045 4.426 4.470 0.002 0.000 0.228 95 S C 1.720 176.313 174.600 -0.010 0.000 0.995 95 S CA 0.373 58.558 58.200 -0.026 0.000 0.934 95 S CB 0.125 63.311 63.200 -0.023 0.000 0.771 95 S HN 0.198 nan 8.310 nan 0.000 0.522 96 I N -0.787 119.766 120.570 -0.028 0.000 4.607 96 I HA 0.359 4.530 4.170 0.002 0.000 0.324 96 I C 1.636 177.742 176.117 -0.018 0.000 1.279 96 I CA 0.189 61.487 61.300 -0.004 0.000 1.286 96 I CB 0.050 38.055 38.000 0.009 0.000 1.265 96 I HN 0.036 nan 8.210 nan 0.000 0.446 97 M N 1.295 120.892 119.600 -0.006 0.000 2.080 97 M HA -0.048 4.433 4.480 0.002 0.000 0.260 97 M C -0.427 175.891 176.300 0.029 0.000 1.068 97 M CA 2.032 57.357 55.300 0.041 0.000 1.109 97 M CB -2.467 30.174 32.600 0.070 0.000 1.342 97 M HN 0.062 nan 8.290 nan 0.000 0.405 98 P HA -0.176 nan 4.420 nan 0.000 0.215 98 P C 1.566 178.897 177.300 0.052 0.000 1.153 98 P CA 1.399 64.520 63.100 0.036 0.000 0.853 98 P CB -0.170 31.548 31.700 0.029 0.000 0.788 99 K N -0.085 120.351 120.400 0.061 0.000 2.057 99 K HA -0.118 4.203 4.320 0.002 0.000 0.207 99 K C 2.012 178.691 176.600 0.132 0.000 1.049 99 K CA 1.291 57.654 56.287 0.126 0.000 0.931 99 K CB -0.582 32.035 32.500 0.195 0.000 0.714 99 K HN 0.031 nan 8.250 nan 0.000 0.440 100 I N 0.924 121.428 120.570 -0.109 0.000 2.163 100 I HA -0.310 3.860 4.170 0.002 0.000 0.243 100 I C 2.516 178.651 176.117 0.029 0.000 1.085 100 I CA 1.380 62.480 61.300 -0.333 0.000 1.347 100 I CB -0.266 37.399 38.000 -0.558 0.000 1.044 100 I HN 0.194 nan 8.210 nan 0.000 0.408 101 R N 0.394 120.943 120.500 0.082 0.000 2.083 101 R HA -0.164 4.177 4.340 0.002 0.000 0.237 101 R C 2.248 178.609 176.300 0.102 0.000 1.137 101 R CA 1.232 57.403 56.100 0.118 0.000 0.951 101 R CB -0.302 30.045 30.300 0.079 0.000 0.851 101 R HN 0.337 nan 8.270 nan 0.000 0.434 102 E N 0.382 120.639 120.200 0.095 0.000 2.106 102 E HA -0.100 4.251 4.350 0.002 0.000 0.192 102 E C 2.201 178.866 176.600 0.108 0.000 0.984 102 E CA 0.818 57.270 56.400 0.087 0.000 0.806 102 E CB -0.190 29.556 29.700 0.076 0.000 0.750 102 E HN 0.114 nan 8.360 nan 0.000 0.458 103 V N 0.979 120.990 119.914 0.161 0.000 2.295 103 V HA -0.222 3.899 4.120 0.002 0.000 0.246 103 V C 2.567 178.754 176.094 0.156 0.000 1.049 103 V CA 1.374 63.784 62.300 0.184 0.000 1.024 103 V CB -0.558 31.464 31.823 0.332 0.000 0.648 103 V HN 0.061 nan 8.190 nan 0.000 0.447 104 V N -0.286 119.731 119.914 0.172 0.000 2.287 104 V HA -0.310 3.811 4.120 0.002 0.000 0.248 104 V C 2.421 178.573 176.094 0.096 0.000 1.053 104 V CA 2.220 64.610 62.300 0.150 0.000 1.027 104 V CB -0.735 31.222 31.823 0.222 0.000 0.646 104 V HN 0.526 nan 8.190 nan 0.000 0.447 105 K N 0.134 120.582 120.400 0.080 0.000 2.097 105 K HA -0.126 4.195 4.320 0.002 0.000 0.206 105 K C 2.279 178.905 176.600 0.044 0.000 1.049 105 K CA 1.484 57.800 56.287 0.047 0.000 0.933 105 K CB -0.431 32.091 32.500 0.037 0.000 0.717 105 K HN 0.491 nan 8.250 nan 0.000 0.442 106 A N 1.427 124.279 122.820 0.053 0.000 1.898 106 A HA -0.190 4.131 4.320 0.002 0.000 0.216 106 A C 2.033 179.642 177.584 0.041 0.000 1.181 106 A CA 1.639 53.702 52.037 0.044 0.000 0.620 106 A CB -0.298 18.730 19.000 0.047 0.000 0.819 106 A HN 0.079 nan 8.150 nan 0.000 0.442 107 K N 0.367 120.798 120.400 0.052 0.000 2.057 107 K HA 0.041 4.362 4.320 0.002 0.000 0.207 107 K C 1.940 178.563 176.600 0.039 0.000 1.049 107 K CA 1.612 57.927 56.287 0.047 0.000 0.931 107 K CB -0.636 31.899 32.500 0.060 0.000 0.714 107 K HN 0.315 nan 8.250 nan 0.000 0.440 108 A N 0.765 123.608 122.820 0.039 0.000 1.972 108 A HA -0.152 4.169 4.320 0.002 0.000 0.219 108 A C 1.977 179.574 177.584 0.021 0.000 1.169 108 A CA 1.576 53.630 52.037 0.028 0.000 0.635 108 A CB -0.438 18.575 19.000 0.022 0.000 0.810 108 A HN 0.336 nan 8.150 nan 0.000 0.446 109 K N -0.182 120.231 120.400 0.021 0.000 2.160 109 K HA -0.197 4.124 4.320 0.002 0.000 0.206 109 K C 1.648 178.258 176.600 0.016 0.000 1.047 109 K CA 1.682 57.979 56.287 0.017 0.000 0.930 109 K CB -0.073 32.438 32.500 0.017 0.000 0.720 109 K HN 0.886 nan 8.250 nan 0.000 0.450 110 E N -0.155 120.057 120.200 0.019 0.000 2.481 110 E HA 0.083 4.434 4.350 0.002 0.000 0.198 110 E C -0.103 176.508 176.600 0.018 0.000 1.027 110 E CA -0.101 56.310 56.400 0.018 0.000 0.900 110 E CB 0.312 30.023 29.700 0.018 0.000 0.993 110 E HN 0.095 nan 8.360 nan 0.000 0.482 111 L N 2.352 123.587 121.223 0.020 0.000 2.362 111 L HA 0.508 4.849 4.340 0.002 0.000 0.271 111 L C -2.252 174.628 176.870 0.018 0.000 1.002 111 L CA -2.644 52.208 54.840 0.021 0.000 0.818 111 L CB 1.810 43.884 42.059 0.026 0.000 1.298 111 L HN -0.028 nan 8.230 nan 0.000 0.420 112 P HA 0.162 nan 4.420 nan 0.000 0.272 112 P C -1.019 176.291 177.300 0.017 0.000 1.240 112 P CA -0.480 62.630 63.100 0.015 0.000 0.791 112 P CB 0.775 32.484 31.700 0.015 0.000 0.978 113 K N 1.124 121.533 120.400 0.016 0.000 2.180 113 K HA 0.253 4.574 4.320 0.002 0.000 0.251 113 K C -2.084 174.530 176.600 0.023 0.000 1.014 113 K CA -1.420 54.878 56.287 0.019 0.000 0.913 113 K CB -0.681 31.828 32.500 0.015 0.000 1.008 113 K HN 0.362 nan 8.250 nan 0.000 0.490 114 P HA -0.037 nan 4.420 nan 0.000 0.267 114 P C -1.964 175.355 177.300 0.032 0.000 1.200 114 P CA -0.669 62.453 63.100 0.036 0.000 0.772 114 P CB 0.105 31.841 31.700 0.060 0.000 0.855 115 P HA 0.108 nan 4.420 nan 0.000 0.255 115 P C 0.706 178.007 177.300 0.000 0.000 1.248 115 P CA 0.570 63.680 63.100 0.015 0.000 0.807 115 P CB 0.368 32.082 31.700 0.022 0.000 1.150 116 K N 0.268 120.674 120.400 0.010 0.000 2.097 116 K HA 0.098 4.419 4.320 0.002 0.000 0.206 116 K C 0.906 177.508 176.600 0.003 0.000 1.049 116 K CA 1.058 57.350 56.287 0.008 0.000 0.933 116 K CB -0.009 32.499 32.500 0.013 0.000 0.717 116 K HN 0.160 nan 8.250 nan 0.000 0.442 117 A N 0.286 123.111 122.820 0.008 0.000 2.488 117 A HA 0.483 4.804 4.320 0.002 0.000 0.298 117 A C -1.274 176.326 177.584 0.027 0.000 1.044 117 A CA -0.802 51.242 52.037 0.012 0.000 0.693 117 A CB 1.369 20.383 19.000 0.022 0.000 1.272 117 A HN 0.183 nan 8.150 nan 0.000 0.402 118 C N 2.210 121.532 119.300 0.037 0.000 2.441 118 C HA 0.610 5.071 4.460 0.002 0.000 0.318 118 C C -0.013 175.101 174.990 0.207 0.000 1.222 118 C CA -0.503 58.585 59.018 0.118 0.000 1.474 118 C CB 0.365 28.188 27.740 0.138 0.000 2.125 118 C HN 0.717 nan 8.230 nan 0.000 0.479 119 I N 4.368 125.043 120.570 0.175 0.000 2.325 119 I HA 0.328 4.499 4.170 0.002 0.000 0.291 119 I C 0.363 176.584 176.117 0.173 0.000 1.019 119 I CA 0.316 61.710 61.300 0.155 0.000 1.302 119 I CB 0.250 38.296 38.000 0.077 0.000 1.401 119 I HN 0.647 nan 8.210 nan 0.000 0.485 120 H N 5.938 125.073 119.070 0.109 0.000 2.834 120 H HA 0.441 4.998 4.556 0.002 0.000 0.369 120 H C 0.233 175.572 175.328 0.018 0.000 1.174 120 H CA -0.797 55.333 56.048 0.136 0.000 1.165 120 H CB 2.856 32.645 29.762 0.046 0.000 1.820 120 H HN 0.491 nan 8.280 nan 0.000 0.558 121 L N 0.973 122.255 121.223 0.097 0.000 2.616 121 L HA 0.218 4.559 4.340 0.002 0.000 0.229 121 L C 0.143 177.000 176.870 -0.021 0.000 1.110 121 L CA 0.241 55.082 54.840 0.001 0.000 0.884 121 L CB 0.895 42.883 42.059 -0.118 0.000 1.115 121 L HN 0.123 nan 8.230 nan 0.000 0.481 122 V N -1.133 118.779 119.914 -0.003 0.000 2.969 122 V HA 0.337 4.458 4.120 0.002 0.000 0.304 122 V C -1.055 175.015 176.094 -0.040 0.000 1.192 122 V CA -0.636 61.647 62.300 -0.029 0.000 0.962 122 V CB 2.053 33.877 31.823 0.002 0.000 1.045 122 V HN 0.177 nan 8.190 nan 0.000 0.428 123 H N 6.709 125.799 119.070 0.034 0.000 2.848 123 H HA 0.231 4.788 4.556 0.002 0.000 0.341 123 H C -1.781 173.549 175.328 0.004 0.000 1.060 123 H CA -0.541 55.517 56.048 0.017 0.000 1.444 123 H CB 1.038 30.811 29.762 0.018 0.000 1.446 123 H HN 0.474 nan 8.280 nan 0.000 0.583 124 P HA -0.192 nan 4.420 nan 0.000 0.217 124 P C 0.849 178.171 177.300 0.037 0.000 1.148 124 P CA 1.379 64.508 63.100 0.050 0.000 0.828 124 P CB 0.293 32.011 31.700 0.030 0.000 0.783 125 E N -0.643 119.575 120.200 0.030 0.000 2.153 125 E HA -0.178 4.173 4.350 0.002 0.000 0.194 125 E C 1.216 177.826 176.600 0.017 0.000 0.988 125 E CA 0.894 57.286 56.400 -0.012 0.000 0.811 125 E CB -0.456 29.206 29.700 -0.063 0.000 0.746 125 E HN 0.325 nan 8.360 nan 0.000 0.466 126 D N 0.012 120.446 120.400 0.057 0.000 2.348 126 D HA -0.086 4.555 4.640 0.002 0.000 0.216 126 D C 1.433 177.764 176.300 0.052 0.000 0.970 126 D CA 0.652 54.684 54.000 0.054 0.000 0.889 126 D CB 0.464 41.314 40.800 0.085 0.000 0.912 126 D HN 0.176 nan 8.370 nan 0.000 0.524 127 V N -4.136 115.820 119.914 0.069 0.000 3.214 127 V HA 0.603 4.724 4.120 0.002 0.000 0.330 127 V C 1.275 177.490 176.094 0.202 0.000 1.403 127 V CA 0.259 62.627 62.300 0.114 0.000 1.143 127 V CB 0.299 32.182 31.823 0.100 0.000 1.098 127 V HN 0.130 nan 8.190 nan 0.000 0.463 128 G N 0.703 109.564 108.800 0.101 0.000 2.179 128 G HA2 -0.195 3.766 3.960 0.002 0.000 0.220 128 G HA3 -0.195 3.766 3.960 0.002 0.000 0.220 128 G C -0.095 174.793 174.900 -0.019 0.000 0.990 128 G CA 0.071 45.205 45.100 0.056 0.000 0.646 128 G HN 0.548 nan 8.290 nan 0.000 0.517 129 L N 0.901 122.113 121.223 -0.020 0.000 2.371 129 L HA 0.443 4.784 4.340 0.002 0.000 0.272 129 L C 0.925 177.742 176.870 -0.088 0.000 1.124 129 L CA -0.548 54.258 54.840 -0.056 0.000 0.816 129 L CB 0.786 42.820 42.059 -0.043 0.000 1.129 129 L HN -0.002 nan 8.230 nan 0.000 0.448 130 K N 1.989 122.326 120.400 -0.106 0.000 2.185 130 K HA 0.473 4.794 4.320 0.002 0.000 0.271 130 K C -0.540 175.933 176.600 -0.213 0.000 1.013 130 K CA -0.450 55.754 56.287 -0.140 0.000 0.943 130 K CB 1.804 34.234 32.500 -0.116 0.000 0.998 130 K HN 0.474 nan 8.250 nan 0.000 0.468 131 V N -1.553 118.171 119.914 -0.317 0.000 2.823 131 V HA 0.753 4.874 4.120 0.002 0.000 0.312 131 V C -0.500 175.308 176.094 -0.478 0.000 1.072 131 V CA -0.486 61.462 62.300 -0.587 0.000 0.937 131 V CB 1.913 33.049 31.823 -1.144 0.000 1.013 131 V HN 0.839 nan 8.190 nan 0.000 0.430 132 T N 1.207 115.495 114.554 -0.444 0.000 2.853 132 T HA 0.499 4.849 4.350 0.002 0.000 0.311 132 T C 0.596 175.305 174.700 0.015 0.000 1.307 132 T CA 0.269 62.261 62.100 -0.179 0.000 1.019 132 T CB 1.929 70.740 68.868 -0.095 0.000 1.264 132 T HN 1.567 nan 8.240 nan 0.000 0.497 133 S N 1.007 116.761 115.700 0.090 0.000 2.556 133 S HA 0.224 4.695 4.470 0.002 0.000 0.216 133 S C 0.197 174.858 174.600 0.101 0.000 0.970 133 S CA -0.129 58.170 58.200 0.165 0.000 0.912 133 S CB 0.082 63.377 63.200 0.159 0.000 0.790 133 S HN 0.634 nan 8.310 nan 0.000 0.504 134 D N 1.909 122.343 120.400 0.056 0.000 2.443 134 D HA 0.282 4.923 4.640 0.002 0.000 0.221 134 D C -0.028 176.283 176.300 0.019 0.000 1.097 134 D CA -0.358 53.668 54.000 0.045 0.000 0.865 134 D CB 1.060 41.878 40.800 0.030 0.000 1.034 134 D HN -0.095 nan 8.370 nan 0.000 0.511 135 D N 2.938 123.351 120.400 0.021 0.000 2.182 135 D HA -0.130 4.511 4.640 0.002 0.000 0.201 135 D C 1.783 178.028 176.300 -0.091 0.000 0.986 135 D CA 0.846 54.789 54.000 -0.094 0.000 0.847 135 D CB 0.261 40.986 40.800 -0.126 0.000 0.942 135 D HN 0.482 nan 8.370 nan 0.000 0.467 136 R N 0.554 121.081 120.500 0.046 0.000 2.081 136 R HA -0.101 4.240 4.340 0.002 0.000 0.235 136 R C 2.243 178.560 176.300 0.028 0.000 1.131 136 R CA 1.097 57.244 56.100 0.079 0.000 0.960 136 R CB -0.224 30.141 30.300 0.109 0.000 0.856 136 R HN 0.311 nan 8.270 nan 0.000 0.436 137 E N 0.939 121.146 120.200 0.011 0.000 2.118 137 E HA -0.211 4.140 4.350 0.002 0.000 0.195 137 E C 1.912 178.497 176.600 -0.025 0.000 0.992 137 E CA 1.241 57.638 56.400 -0.005 0.000 0.804 137 E CB -0.028 29.666 29.700 -0.010 0.000 0.741 137 E HN 0.357 nan 8.360 nan 0.000 0.458 138 A N 1.063 123.855 122.820 -0.047 0.000 1.877 138 A HA -0.159 4.162 4.320 0.002 0.000 0.216 138 A C 2.452 179.997 177.584 -0.064 0.000 1.186 138 A CA 1.983 53.980 52.037 -0.068 0.000 0.620 138 A CB -0.974 17.969 19.000 -0.095 0.000 0.822 138 A HN 0.360 nan 8.150 nan 0.000 0.443 139 V N -1.315 118.555 119.914 -0.072 0.000 2.871 139 V HA 0.002 4.123 4.120 0.002 0.000 0.256 139 V C 0.927 177.026 176.094 0.008 0.000 1.082 139 V CA 1.194 63.473 62.300 -0.034 0.000 1.105 139 V CB -1.142 30.676 31.823 -0.010 0.000 0.713 139 V HN 0.572 nan 8.190 nan 0.000 0.473 140 E N 1.443 121.648 120.200 0.009 0.000 2.480 140 E HA 0.314 4.665 4.350 0.002 0.000 0.258 140 E C 1.310 177.911 176.600 0.002 0.000 0.984 140 E CA 0.674 57.083 56.400 0.015 0.000 0.930 140 E CB -0.047 29.661 29.700 0.014 0.000 0.936 140 E HN 0.767 nan 8.360 nan 0.000 0.466 141 G N 2.884 111.688 108.800 0.007 0.000 2.187 141 G HA2 -0.339 3.622 3.960 0.002 0.000 0.261 141 G HA3 -0.339 3.622 3.960 0.002 0.000 0.261 141 G C 0.227 175.121 174.900 -0.009 0.000 1.000 141 G CA 0.249 45.348 45.100 -0.002 0.000 0.718 141 G HN 0.813 nan 8.290 nan 0.000 0.519 142 A N -0.104 122.712 122.820 -0.008 0.000 2.366 142 A HA 0.575 4.896 4.320 0.002 0.000 0.272 142 A C 1.153 178.729 177.584 -0.014 0.000 1.135 142 A CA 0.460 52.487 52.037 -0.017 0.000 0.804 142 A CB 0.402 19.390 19.000 -0.019 0.000 1.064 142 A HN 0.277 nan 8.150 nan 0.000 0.499 143 D N 1.469 121.855 120.400 -0.023 0.000 2.194 143 D HA 0.059 4.700 4.640 0.002 0.000 0.204 143 D C 0.210 176.494 176.300 -0.026 0.000 0.964 143 D CA 1.425 55.412 54.000 -0.022 0.000 0.846 143 D CB 0.233 41.017 40.800 -0.027 0.000 0.962 143 D HN 0.569 nan 8.370 nan 0.000 0.490 144 I N 0.923 121.470 120.570 -0.039 0.000 2.619 144 I HA 0.198 4.369 4.170 0.002 0.000 0.292 144 I C -0.928 175.165 176.117 -0.038 0.000 1.100 144 I CA -0.818 60.453 61.300 -0.048 0.000 1.043 144 I CB 3.200 41.144 38.000 -0.094 0.000 1.239 144 I HN -0.388 nan 8.210 nan 0.000 0.420 145 V N 6.733 126.644 119.914 -0.004 0.000 2.350 145 V HA 0.434 4.554 4.120 0.002 0.000 0.285 145 V C -0.032 176.106 176.094 0.073 0.000 1.014 145 V CA -0.373 61.947 62.300 0.034 0.000 0.831 145 V CB 1.613 33.485 31.823 0.082 0.000 1.000 145 V HN 0.467 nan 8.190 nan 0.000 0.433 146 I N 5.099 125.698 120.570 0.048 0.000 2.304 146 I HA 0.354 4.525 4.170 0.002 0.000 0.291 146 I C 0.716 176.964 176.117 0.219 0.000 1.018 146 I CA -0.068 61.287 61.300 0.092 0.000 1.260 146 I CB 1.737 39.730 38.000 -0.012 0.000 1.390 146 I HN 0.685 nan 8.210 nan 0.000 0.475 147 T N 3.052 117.777 114.554 0.284 0.000 2.902 147 T HA 0.327 4.678 4.350 0.002 0.000 0.283 147 T C -0.561 174.365 174.700 0.378 0.000 1.009 147 T CA -0.564 61.737 62.100 0.335 0.000 1.051 147 T CB 1.863 70.995 68.868 0.440 0.000 0.999 147 T HN 0.700 nan 8.240 nan 0.000 0.474 148 W N 5.284 126.673 121.300 0.149 0.000 1.608 148 W HA 0.403 5.064 4.660 0.000 0.000 0.308 148 W C -2.197 174.387 176.519 0.108 0.000 0.925 148 W CA -0.885 56.528 57.345 0.114 0.000 1.614 148 W CB 0.299 29.824 29.460 0.109 0.000 1.796 148 W HN 0.632 nan 8.180 nan 0.000 0.407 149 L N 3.065 124.328 121.223 0.068 0.000 2.332 149 L HA 0.589 4.930 4.340 0.002 0.000 0.269 149 L C -1.802 175.062 176.870 -0.010 0.000 1.016 149 L CA -2.130 52.768 54.840 0.097 0.000 0.809 149 L CB 1.283 43.449 42.059 0.178 0.000 1.280 149 L HN -0.082 nan 8.230 nan 0.000 0.447 150 P HA 0.049 nan 4.420 nan 0.000 0.269 150 P C -1.032 176.251 177.300 -0.029 0.000 1.215 150 P CA -0.355 62.740 63.100 -0.009 0.000 0.780 150 P CB 0.458 32.171 31.700 0.023 0.000 0.898 151 K N 1.176 121.545 120.400 -0.052 0.000 2.412 151 K HA 0.344 4.665 4.320 0.002 0.000 0.284 151 K C 0.947 177.532 176.600 -0.026 0.000 1.046 151 K CA 0.515 56.773 56.287 -0.049 0.000 0.999 151 K CB -0.274 32.190 32.500 -0.060 0.000 0.941 151 K HN 0.738 nan 8.250 nan 0.000 0.474 152 G N 2.589 111.378 108.800 -0.019 0.000 3.293 152 G HA2 -0.138 3.823 3.960 0.002 0.000 0.157 152 G HA3 -0.138 3.823 3.960 0.002 0.000 0.157 152 G C 0.511 175.405 174.900 -0.009 0.000 1.298 152 G CA -0.306 44.785 45.100 -0.015 0.000 0.831 152 G HN 0.695 nan 8.290 nan 0.000 0.902 153 N N 1.217 119.908 118.700 -0.015 0.000 2.461 153 N HA 0.040 4.781 4.740 0.002 0.000 0.188 153 N C 1.352 176.853 175.510 -0.016 0.000 1.134 153 N CA 0.299 53.338 53.050 -0.019 0.000 0.878 153 N CB 0.044 38.519 38.487 -0.020 0.000 0.972 153 N HN 0.171 nan 8.380 nan 0.000 0.456 154 K N 0.630 121.027 120.400 -0.005 0.000 2.305 154 K HA 0.048 4.369 4.320 0.002 0.000 0.199 154 K C 1.691 178.296 176.600 0.008 0.000 1.047 154 K CA 0.407 56.697 56.287 0.005 0.000 0.976 154 K CB 0.158 32.668 32.500 0.018 0.000 0.765 154 K HN 0.424 nan 8.250 nan 0.000 0.474 155 Q N 0.245 120.052 119.800 0.012 0.000 2.119 155 Q HA -0.083 4.258 4.340 0.002 0.000 0.201 155 Q C -0.923 175.043 176.000 -0.056 0.000 0.972 155 Q CA 1.067 56.886 55.803 0.026 0.000 0.847 155 Q CB -0.807 27.984 28.738 0.088 0.000 0.903 155 Q HN 0.165 nan 8.270 nan 0.000 0.433 156 P HA -0.178 nan 4.420 nan 0.000 0.215 156 P C 0.484 177.688 177.300 -0.161 0.000 1.157 156 P CA 1.405 64.406 63.100 -0.165 0.000 0.874 156 P CB -0.028 31.596 31.700 -0.126 0.000 0.790 157 D N -1.201 119.142 120.400 -0.094 0.000 2.183 157 D HA -0.058 4.583 4.640 0.002 0.000 0.203 157 D C 2.000 178.264 176.300 -0.061 0.000 0.969 157 D CA 0.841 54.796 54.000 -0.075 0.000 0.842 157 D CB -0.469 40.308 40.800 -0.037 0.000 0.957 157 D HN 0.214 nan 8.370 nan 0.000 0.484 158 I N 0.620 121.175 120.570 -0.025 0.000 2.202 158 I HA -0.196 3.975 4.170 0.002 0.000 0.242 158 I C 2.341 178.430 176.117 -0.046 0.000 1.091 158 I CA 0.763 62.099 61.300 0.059 0.000 1.368 158 I CB -0.011 38.082 38.000 0.155 0.000 1.058 158 I HN -0.086 nan 8.210 nan 0.000 0.410 159 I N 1.048 121.459 120.570 -0.265 0.000 2.353 159 I HA -0.269 3.902 4.170 0.002 0.000 0.248 159 I C 2.525 178.136 176.117 -0.844 0.000 1.119 159 I CA 1.166 61.964 61.300 -0.837 0.000 1.417 159 I CB -0.380 37.180 38.000 -0.733 0.000 1.078 159 I HN 0.267 nan 8.210 nan 0.000 0.421 160 K N 1.679 121.805 120.400 -0.458 0.000 2.211 160 K HA -0.181 4.140 4.320 0.002 0.000 0.204 160 K C 1.760 178.220 176.600 -0.234 0.000 1.047 160 K CA 1.404 57.498 56.287 -0.321 0.000 0.935 160 K CB -0.252 32.126 32.500 -0.204 0.000 0.728 160 K HN 0.246 nan 8.250 nan 0.000 0.452 161 K N 0.137 120.427 120.400 -0.184 0.000 2.366 161 K HA -0.041 4.280 4.320 0.002 0.000 0.198 161 K C 1.208 177.848 176.600 0.067 0.000 1.044 161 K CA 1.219 57.492 56.287 -0.024 0.000 0.973 161 K CB 0.015 32.551 32.500 0.060 0.000 0.767 161 K HN 0.456 nan 8.250 nan 0.000 0.475 162 F N -3.124 116.845 119.950 0.031 0.000 2.831 162 F HA 0.483 5.010 4.527 0.001 0.000 0.334 162 F C 1.592 177.439 175.800 0.079 0.000 1.071 162 F CA -0.459 57.575 58.000 0.057 0.000 1.172 162 F CB -0.249 38.797 39.000 0.077 0.000 1.054 162 F HN -0.215 nan 8.300 nan 0.000 0.572 163 A N 2.001 124.676 122.820 -0.242 0.000 1.948 163 A HA -0.257 4.064 4.320 0.002 0.000 0.220 163 A C 2.043 179.701 177.584 0.123 0.000 1.177 163 A CA 2.195 54.222 52.037 -0.016 0.000 0.636 163 A CB -1.178 17.728 19.000 -0.156 0.000 0.815 163 A HN 0.657 nan 8.150 nan 0.000 0.449 164 D N -0.244 120.198 120.400 0.070 0.000 2.312 164 D HA 0.064 4.705 4.640 0.002 0.000 0.211 164 D C 1.537 177.895 176.300 0.096 0.000 0.964 164 D CA 1.091 55.133 54.000 0.071 0.000 0.877 164 D CB -0.159 40.664 40.800 0.039 0.000 0.924 164 D HN 0.420 nan 8.370 nan 0.000 0.515 165 A N 0.640 123.546 122.820 0.143 0.000 2.178 165 A HA 0.210 4.531 4.320 0.002 0.000 0.211 165 A C 1.398 179.059 177.584 0.128 0.000 1.157 165 A CA -0.340 51.775 52.037 0.130 0.000 0.780 165 A CB -0.236 18.850 19.000 0.143 0.000 0.828 165 A HN 0.184 nan 8.150 nan 0.000 0.476 166 I N 1.575 122.245 120.570 0.167 0.000 2.556 166 I HA 0.138 4.309 4.170 0.002 0.000 0.284 166 I C -2.248 173.915 176.117 0.076 0.000 1.114 166 I CA -1.858 59.523 61.300 0.135 0.000 1.418 166 I CB 0.692 38.798 38.000 0.176 0.000 1.394 166 I HN 0.026 nan 8.210 nan 0.000 0.552 167 P HA -0.058 nan 4.420 nan 0.000 0.265 167 P C -0.220 177.094 177.300 0.023 0.000 1.187 167 P CA -0.060 63.058 63.100 0.030 0.000 0.766 167 P CB 0.389 32.099 31.700 0.018 0.000 0.820 168 E N 1.992 122.205 120.200 0.021 0.000 2.558 168 E HA 0.035 4.385 4.350 0.002 0.000 0.255 168 E C 1.201 177.806 176.600 0.008 0.000 0.968 168 E CA 1.064 57.474 56.400 0.016 0.000 0.939 168 E CB -0.401 29.308 29.700 0.016 0.000 0.921 168 E HN 0.785 nan 8.360 nan 0.000 0.477 169 G N 2.692 111.494 108.800 0.003 0.000 2.168 169 G HA2 -0.359 3.602 3.960 0.002 0.000 0.263 169 G HA3 -0.359 3.602 3.960 0.002 0.000 0.263 169 G C 0.396 175.293 174.900 -0.005 0.000 0.977 169 G CA 0.256 45.356 45.100 -0.000 0.000 0.659 169 G HN 0.863 nan 8.290 nan 0.000 0.533 170 A N -0.475 122.339 122.820 -0.010 0.000 2.492 170 A HA 0.545 4.866 4.320 0.002 0.000 0.236 170 A C 0.759 178.329 177.584 -0.022 0.000 1.078 170 A CA 0.450 52.479 52.037 -0.013 0.000 0.773 170 A CB 0.227 19.223 19.000 -0.007 0.000 1.023 170 A HN 0.873 nan 8.150 nan 0.000 0.504 171 I N 1.309 121.873 120.570 -0.011 0.000 2.416 171 I HA 0.285 4.456 4.170 0.002 0.000 0.288 171 I C -0.593 175.527 176.117 0.004 0.000 1.051 171 I CA -0.064 61.237 61.300 0.001 0.000 1.375 171 I CB 1.028 39.034 38.000 0.009 0.000 1.407 171 I HN 0.238 nan 8.210 nan 0.000 0.516 172 V N 4.956 124.880 119.914 0.016 0.000 2.531 172 V HA 0.506 4.627 4.120 0.002 0.000 0.301 172 V C 0.088 176.350 176.094 0.280 0.000 1.034 172 V CA -0.532 61.817 62.300 0.082 0.000 0.865 172 V CB 1.919 33.642 31.823 -0.166 0.000 0.995 172 V HN 0.859 nan 8.190 nan 0.000 0.424 173 T N 0.990 115.723 114.554 0.298 0.000 2.924 173 T HA 0.848 5.199 4.350 0.002 0.000 0.291 173 T C -0.726 173.952 174.700 -0.036 0.000 1.045 173 T CA -0.659 61.545 62.100 0.173 0.000 1.015 173 T CB 2.019 70.951 68.868 0.108 0.000 1.103 173 T HN 0.994 nan 8.240 nan 0.000 0.496 174 H N 0.056 118.900 119.070 -0.376 0.000 2.834 174 H HA 0.921 5.478 4.556 0.001 0.000 0.369 174 H C -0.116 175.105 175.328 -0.178 0.000 1.174 174 H CA -0.876 54.809 56.048 -0.606 0.000 1.165 174 H CB 1.329 30.331 29.762 -1.268 0.000 1.820 174 H HN 0.928 nan 8.280 nan 0.000 0.558 175 A N -0.018 122.728 122.820 -0.123 0.000 3.981 175 A HA 0.350 4.671 4.320 0.002 0.000 0.153 175 A C 1.098 178.454 177.584 -0.380 0.000 1.090 175 A CA -0.127 51.759 52.037 -0.251 0.000 0.990 175 A CB -0.129 18.725 19.000 -0.244 0.000 1.553 175 A HN 0.930 nan 8.150 nan 0.000 0.696 176 C N 0.364 119.230 119.300 -0.724 0.000 2.472 176 C HA 0.099 4.560 4.460 0.002 0.000 0.278 176 C C 2.173 177.026 174.990 -0.228 0.000 1.447 176 C CA 1.105 59.782 59.018 -0.570 0.000 1.773 176 C CB -1.978 25.449 27.740 -0.523 0.000 1.793 176 C HN 0.818 nan 8.230 nan 0.000 0.544 177 T N -2.086 112.322 114.554 -0.244 0.000 3.129 177 T HA 0.383 4.734 4.350 0.002 0.000 0.251 177 T C 0.169 174.807 174.700 -0.104 0.000 1.117 177 T CA 0.249 62.248 62.100 -0.169 0.000 1.034 177 T CB 0.118 68.870 68.868 -0.193 0.000 0.968 177 T HN 0.598 nan 8.240 nan 0.000 0.526 178 I N 0.832 121.339 120.570 -0.104 0.000 2.787 178 I HA 0.434 4.605 4.170 0.002 0.000 0.294 178 I C -3.008 172.965 176.117 -0.239 0.000 1.365 178 I CA -2.842 58.380 61.300 -0.132 0.000 1.029 178 I CB 2.623 40.566 38.000 -0.095 0.000 1.313 178 I HN -0.155 nan 8.210 nan 0.000 0.431 179 P HA 0.283 nan 4.420 nan 0.000 0.274 179 P C 0.269 177.358 177.300 -0.352 0.000 1.231 179 P CA -0.260 62.733 63.100 -0.177 0.000 0.790 179 P CB 0.742 32.400 31.700 -0.069 0.000 0.951 180 T N -0.051 114.351 114.554 -0.253 0.000 2.699 180 T HA -0.160 4.191 4.350 0.002 0.000 0.268 180 T C 1.558 176.089 174.700 -0.281 0.000 1.036 180 T CA 2.151 64.161 62.100 -0.149 0.000 1.147 180 T CB -1.042 67.950 68.868 0.208 0.000 0.862 180 T HN 0.473 nan 8.240 nan 0.000 0.446 181 T N 1.638 116.041 114.554 -0.252 0.000 2.684 181 T HA -0.111 4.240 4.350 0.002 0.000 0.267 181 T C 1.944 176.530 174.700 -0.190 0.000 1.036 181 T CA 1.366 63.287 62.100 -0.298 0.000 1.148 181 T CB -0.199 68.640 68.868 -0.049 0.000 0.863 181 T HN 0.421 nan 8.240 nan 0.000 0.436 182 K N -0.071 120.265 120.400 -0.108 0.000 2.057 182 K HA -0.094 4.227 4.320 0.002 0.000 0.207 182 K C 2.101 178.684 176.600 -0.029 0.000 1.049 182 K CA 1.155 57.404 56.287 -0.063 0.000 0.931 182 K CB -0.317 32.154 32.500 -0.049 0.000 0.714 182 K HN 0.263 nan 8.250 nan 0.000 0.440 183 F N 1.369 121.210 119.950 -0.182 0.000 2.069 183 F HA -0.198 4.331 4.527 0.002 0.000 0.298 183 F C 2.122 177.969 175.800 0.078 0.000 1.113 183 F CA 1.710 59.670 58.000 -0.067 0.000 1.214 183 F CB -0.661 38.267 39.000 -0.121 0.000 0.978 183 F HN 0.115 nan 8.300 nan 0.000 0.474 184 A N -0.148 122.681 122.820 0.015 0.000 1.917 184 A HA -0.291 4.030 4.320 0.002 0.000 0.219 184 A C 2.149 179.730 177.584 -0.005 0.000 1.182 184 A CA 2.159 54.176 52.037 -0.033 0.000 0.633 184 A CB -0.852 17.930 19.000 -0.363 0.000 0.819 184 A HN 0.379 nan 8.150 nan 0.000 0.448 185 K N 0.204 120.564 120.400 -0.066 0.000 2.097 185 K HA -0.029 4.292 4.320 0.002 0.000 0.206 185 K C 1.580 178.121 176.600 -0.099 0.000 1.049 185 K CA 1.514 57.771 56.287 -0.050 0.000 0.933 185 K CB -0.600 31.870 32.500 -0.051 0.000 0.717 185 K HN 0.532 nan 8.250 nan 0.000 0.442 186 I N -0.138 120.314 120.570 -0.196 0.000 2.118 186 I HA -0.303 3.868 4.170 0.002 0.000 0.241 186 I C 1.792 177.664 176.117 -0.409 0.000 1.070 186 I CA 1.554 62.637 61.300 -0.362 0.000 1.327 186 I CB -0.358 37.302 38.000 -0.567 0.000 1.034 186 I HN 0.061 nan 8.210 nan 0.000 0.405 187 F N 0.835 120.643 119.950 -0.237 0.000 2.186 187 F HA -0.178 4.350 4.527 0.001 0.000 0.299 187 F C 2.553 178.289 175.800 -0.107 0.000 1.090 187 F CA 1.421 59.309 58.000 -0.187 0.000 1.307 187 F CB -0.549 38.330 39.000 -0.201 0.000 1.019 187 F HN -0.045 nan 8.300 nan 0.000 0.489 188 K N 0.479 120.927 120.400 0.081 0.000 2.057 188 K HA -0.199 4.122 4.320 0.002 0.000 0.207 188 K C 1.547 178.149 176.600 0.004 0.000 1.049 188 K CA 1.943 58.260 56.287 0.050 0.000 0.931 188 K CB -0.224 32.308 32.500 0.053 0.000 0.714 188 K HN 0.085 nan 8.250 nan 0.000 0.440 189 D N 0.736 121.112 120.400 -0.039 0.000 2.218 189 D HA -0.124 4.517 4.640 0.002 0.000 0.204 189 D C 1.478 177.740 176.300 -0.063 0.000 0.976 189 D CA 0.932 54.898 54.000 -0.057 0.000 0.853 189 D CB 0.076 40.824 40.800 -0.087 0.000 0.939 189 D HN 0.274 nan 8.370 nan 0.000 0.481 190 L N -0.535 120.640 121.223 -0.080 0.000 2.629 190 L HA 0.213 4.554 4.340 0.002 0.000 0.230 190 L C 1.191 178.048 176.870 -0.021 0.000 1.151 190 L CA 0.052 54.846 54.840 -0.077 0.000 0.924 190 L CB 0.007 41.980 42.059 -0.143 0.000 1.137 190 L HN 0.038 nan 8.230 nan 0.000 0.457 191 G N 0.857 109.657 108.800 -0.000 0.000 2.221 191 G HA2 -0.276 3.685 3.960 0.002 0.000 0.265 191 G HA3 -0.276 3.685 3.960 0.002 0.000 0.265 191 G C 0.391 175.314 174.900 0.039 0.000 1.041 191 G CA -0.159 44.951 45.100 0.017 0.000 0.807 191 G HN 0.277 nan 8.290 nan 0.000 0.502 192 R N -0.089 120.452 120.500 0.068 0.000 2.997 192 R HA 0.263 4.604 4.340 0.002 0.000 0.358 192 R C 1.159 177.506 176.300 0.079 0.000 1.191 192 R CA -0.330 55.822 56.100 0.088 0.000 1.113 192 R CB 0.065 30.459 30.300 0.157 0.000 1.433 192 R HN 0.612 nan 8.270 nan 0.000 0.584 193 E N 0.879 121.116 120.200 0.061 0.000 2.333 193 E HA -0.169 4.182 4.350 0.002 0.000 0.198 193 E C 1.110 177.735 176.600 0.042 0.000 1.007 193 E CA 1.198 57.633 56.400 0.058 0.000 0.845 193 E CB 0.296 30.026 29.700 0.050 0.000 0.766 193 E HN 0.434 nan 8.360 nan 0.000 0.507 194 D N 0.639 121.057 120.400 0.031 0.000 2.218 194 D HA -0.163 4.478 4.640 0.002 0.000 0.204 194 D C 0.765 177.068 176.300 0.006 0.000 0.976 194 D CA 0.502 54.514 54.000 0.019 0.000 0.853 194 D CB -0.126 40.685 40.800 0.018 0.000 0.939 194 D HN 0.172 nan 8.370 nan 0.000 0.481 195 L N 1.317 122.530 121.223 -0.017 0.000 2.439 195 L HA 0.102 4.443 4.340 0.002 0.000 0.269 195 L C 0.631 177.476 176.870 -0.040 0.000 1.179 195 L CA -0.380 54.419 54.840 -0.067 0.000 0.828 195 L CB 0.405 42.342 42.059 -0.204 0.000 1.106 195 L HN -0.124 nan 8.230 nan 0.000 0.467 196 N N 4.020 122.704 118.700 -0.027 0.000 2.439 196 N HA 0.235 4.976 4.740 0.002 0.000 0.243 196 N C -0.580 174.956 175.510 0.042 0.000 1.088 196 N CA -0.259 52.805 53.050 0.024 0.000 0.940 196 N CB 0.960 39.466 38.487 0.032 0.000 1.180 196 N HN 0.298 nan 8.380 nan 0.000 0.505 197 I N 1.285 121.914 120.570 0.099 0.000 2.342 197 I HA 0.303 4.474 4.170 0.002 0.000 0.291 197 I C 1.103 177.389 176.117 0.282 0.000 1.010 197 I CA 0.011 61.417 61.300 0.177 0.000 1.308 197 I CB 0.965 39.074 38.000 0.181 0.000 1.400 197 I HN 0.324 nan 8.210 nan 0.000 0.488 198 T N 3.925 118.660 114.554 0.302 0.000 2.626 198 T HA 0.578 4.929 4.350 0.002 0.000 0.299 198 T C -0.931 173.866 174.700 0.162 0.000 1.181 198 T CA -0.302 61.953 62.100 0.257 0.000 1.053 198 T CB 1.414 70.395 68.868 0.187 0.000 1.566 198 T HN 0.688 nan 8.240 nan 0.000 0.486 199 S N 0.301 116.020 115.700 0.031 0.000 2.566 199 S HA 0.697 5.168 4.470 0.002 0.000 0.298 199 S C -1.530 173.093 174.600 0.039 0.000 1.083 199 S CA -0.616 57.423 58.200 -0.267 0.000 0.978 199 S CB 1.620 64.603 63.200 -0.361 0.000 1.073 199 S HN 0.733 nan 8.310 nan 0.000 0.491 200 Y N 2.285 122.517 120.300 -0.114 0.000 2.584 200 Y HA 0.326 4.877 4.550 0.003 0.000 0.358 200 Y C -0.410 175.596 175.900 0.177 0.000 1.028 200 Y CA -0.527 57.574 58.100 0.002 0.000 1.148 200 Y CB 0.145 38.561 38.460 -0.074 0.000 1.126 200 Y HN 0.975 nan 8.280 nan 0.000 0.658 201 H N 5.140 124.244 119.070 0.057 0.000 2.488 201 H HA 0.368 4.925 4.556 0.002 0.000 0.322 201 H C -2.199 173.297 175.328 0.281 0.000 1.078 201 H CA -2.679 53.464 56.048 0.159 0.000 1.260 201 H CB 2.287 32.092 29.762 0.072 0.000 1.425 201 H HN 0.280 nan 8.280 nan 0.000 0.471 202 P HA 0.061 nan 4.420 nan 0.000 0.235 202 P C 0.744 178.359 177.300 0.525 0.000 1.177 202 P CA 1.129 64.551 63.100 0.538 0.000 0.785 202 P CB 0.326 32.308 31.700 0.470 0.000 0.885 203 G N -0.443 108.684 108.800 0.545 0.000 2.296 203 G HA2 -0.279 3.682 3.960 0.002 0.000 0.282 203 G HA3 -0.279 3.682 3.960 0.002 0.000 0.282 203 G C 0.156 175.128 174.900 0.120 0.000 1.014 203 G CA 0.356 45.539 45.100 0.139 0.000 0.812 203 G HN 0.728 nan 8.290 nan 0.000 0.508 204 C N -2.471 116.920 119.300 0.152 0.000 3.209 204 C HA 0.546 5.007 4.460 0.002 0.000 0.353 204 C C 0.044 175.067 174.990 0.054 0.000 1.436 204 C CA -0.048 59.013 59.018 0.071 0.000 1.186 204 C CB 0.729 28.521 27.740 0.086 0.000 1.550 204 C HN 1.568 nan 8.230 nan 0.000 0.435 205 V N 1.064 120.961 119.914 -0.028 0.000 2.498 205 V HA 0.494 4.615 4.120 0.002 0.000 0.279 205 V C -1.763 174.364 176.094 0.055 0.000 1.048 205 V CA -0.799 61.480 62.300 -0.035 0.000 0.967 205 V CB 0.815 32.483 31.823 -0.259 0.000 0.988 205 V HN 0.765 nan 8.190 nan 0.000 0.473 206 P HA -0.178 nan 4.420 nan 0.000 0.218 206 P C 1.493 178.831 177.300 0.063 0.000 1.148 206 P CA 1.653 64.792 63.100 0.064 0.000 0.822 206 P CB 0.098 31.685 31.700 -0.189 0.000 0.784 207 E N -0.453 119.768 120.200 0.035 0.000 2.338 207 E HA -0.168 4.183 4.350 0.002 0.000 0.197 207 E C 1.804 178.410 176.600 0.010 0.000 1.007 207 E CA 0.921 57.340 56.400 0.032 0.000 0.849 207 E CB -0.854 28.849 29.700 0.005 0.000 0.774 207 E HN 0.312 nan 8.360 nan 0.000 0.506 208 M N 0.141 119.744 119.600 0.006 0.000 2.429 208 M HA 0.096 4.577 4.480 0.002 0.000 0.265 208 M C 0.093 176.431 176.300 0.063 0.000 1.120 208 M CA 0.834 56.149 55.300 0.025 0.000 1.173 208 M CB 0.573 33.172 32.600 -0.002 0.000 1.343 208 M HN -0.209 nan 8.290 nan 0.000 0.464 209 K N 0.168 120.615 120.400 0.079 0.000 2.371 209 K HA 0.466 4.787 4.320 0.002 0.000 0.251 209 K C -0.691 175.974 176.600 0.108 0.000 0.934 209 K CA -0.677 55.668 56.287 0.096 0.000 0.798 209 K CB 1.906 34.474 32.500 0.113 0.000 1.204 209 K HN 0.184 nan 8.250 nan 0.000 0.427 210 G N 2.935 111.788 108.800 0.087 0.000 2.639 210 G HA2 0.236 4.197 3.960 0.002 0.000 0.312 210 G HA3 0.236 4.197 3.960 0.002 0.000 0.312 210 G C -0.614 174.313 174.900 0.043 0.000 0.911 210 G CA 0.028 45.167 45.100 0.065 0.000 1.410 210 G HN 0.600 nan 8.290 nan 0.000 0.469 211 Q N -0.231 119.598 119.800 0.049 0.000 2.594 211 Q HA 0.643 4.984 4.340 0.002 0.000 0.278 211 Q C -2.435 173.530 176.000 -0.059 0.000 0.961 211 Q CA -1.044 54.754 55.803 -0.008 0.000 0.844 211 Q CB 2.287 31.113 28.738 0.147 0.000 1.475 211 Q HN 0.418 nan 8.270 nan 0.000 0.389 212 V N 1.852 121.600 119.914 -0.275 0.000 2.932 212 V HA 0.614 4.735 4.120 0.002 0.000 0.307 212 V C -2.137 173.721 176.094 -0.393 0.000 1.147 212 V CA -0.455 61.667 62.300 -0.298 0.000 0.951 212 V CB 2.313 33.742 31.823 -0.656 0.000 1.031 212 V HN 0.796 nan 8.190 nan 0.000 0.426 213 Y N 5.767 126.080 120.300 0.021 0.000 2.328 213 Y HA 0.686 5.236 4.550 0.000 0.000 0.336 213 Y C 0.166 176.094 175.900 0.047 0.000 0.960 213 Y CA -0.660 57.485 58.100 0.074 0.000 1.134 213 Y CB 1.802 40.254 38.460 -0.013 0.000 1.166 213 Y HN 0.422 nan 8.280 nan 0.000 0.464 214 I N 3.469 124.147 120.570 0.181 0.000 2.411 214 I HA 0.509 4.680 4.170 0.002 0.000 0.284 214 I C -0.172 176.038 176.117 0.154 0.000 1.012 214 I CA -0.933 60.458 61.300 0.151 0.000 1.119 214 I CB 1.364 39.459 38.000 0.158 0.000 1.261 214 I HN 0.704 nan 8.210 nan 0.000 0.448 215 A N 6.247 129.163 122.820 0.160 0.000 2.450 215 A HA 0.366 4.687 4.320 0.002 0.000 0.255 215 A C 0.005 177.696 177.584 0.179 0.000 1.096 215 A CA -0.106 52.044 52.037 0.188 0.000 0.778 215 A CB 0.181 19.338 19.000 0.262 0.000 1.031 215 A HN 0.746 nan 8.150 nan 0.000 0.494 216 E N 0.457 120.742 120.200 0.141 0.000 2.214 216 E HA 0.570 4.921 4.350 0.002 0.000 0.274 216 E C 0.809 177.453 176.600 0.073 0.000 0.977 216 E CA 0.102 56.557 56.400 0.093 0.000 0.827 216 E CB 1.436 31.158 29.700 0.037 0.000 1.130 216 E HN 1.095 nan 8.360 nan 0.000 0.394 217 G N 1.223 110.015 108.800 -0.013 0.000 2.380 217 G HA2 -0.242 3.719 3.960 0.002 0.000 0.197 217 G HA3 -0.242 3.719 3.960 0.002 0.000 0.197 217 G C 0.177 174.793 174.900 -0.474 0.000 1.001 217 G CA -0.406 44.543 45.100 -0.252 0.000 0.668 217 G HN 0.536 nan 8.290 nan 0.000 0.483 218 Y N 1.297 121.645 120.300 0.081 0.000 2.641 218 Y HA 0.739 5.289 4.550 0.001 0.000 0.248 218 Y C 1.039 176.982 175.900 0.071 0.000 1.170 218 Y CA 0.202 58.353 58.100 0.085 0.000 1.201 218 Y CB 1.025 39.559 38.460 0.124 0.000 1.232 218 Y HN 0.640 nan 8.280 nan 0.000 0.537 219 A N -0.009 122.898 122.820 0.144 0.000 2.556 219 A HA 0.660 4.981 4.320 0.002 0.000 0.294 219 A C -0.183 177.432 177.584 0.053 0.000 1.091 219 A CA -0.618 51.480 52.037 0.101 0.000 0.704 219 A CB 0.616 19.685 19.000 0.116 0.000 1.300 219 A HN 0.109 nan 8.150 nan 0.000 0.406 220 S N -0.195 115.529 115.700 0.040 0.000 2.579 220 S HA 0.121 4.592 4.470 0.002 0.000 0.275 220 S C 0.852 175.466 174.600 0.023 0.000 1.345 220 S CA 0.636 58.850 58.200 0.023 0.000 1.031 220 S CB 0.861 64.073 63.200 0.020 0.000 0.892 220 S HN 0.876 nan 8.310 nan 0.000 0.529 221 E N 1.264 121.470 120.200 0.011 0.000 2.130 221 E HA -0.239 4.112 4.350 0.002 0.000 0.196 221 E C 1.738 178.347 176.600 0.015 0.000 0.998 221 E CA 1.664 58.068 56.400 0.006 0.000 0.806 221 E CB -0.107 29.591 29.700 -0.003 0.000 0.738 221 E HN 0.850 nan 8.360 nan 0.000 0.459 222 E N 0.556 120.766 120.200 0.018 0.000 2.047 222 E HA -0.188 4.163 4.350 0.002 0.000 0.191 222 E C 2.088 178.708 176.600 0.033 0.000 0.987 222 E CA 1.104 57.518 56.400 0.023 0.000 0.799 222 E CB -0.557 29.154 29.700 0.018 0.000 0.752 222 E HN 0.327 nan 8.360 nan 0.000 0.449 223 A N 1.974 124.815 122.820 0.034 0.000 1.877 223 A HA -0.110 4.211 4.320 0.002 0.000 0.216 223 A C 2.704 180.325 177.584 0.062 0.000 1.186 223 A CA 1.742 53.805 52.037 0.043 0.000 0.620 223 A CB -0.927 18.098 19.000 0.041 0.000 0.822 223 A HN 0.135 nan 8.150 nan 0.000 0.443 224 V N 0.695 120.648 119.914 0.064 0.000 2.287 224 V HA -0.301 3.820 4.120 0.002 0.000 0.248 224 V C 2.361 178.516 176.094 0.101 0.000 1.053 224 V CA 2.451 64.799 62.300 0.080 0.000 1.027 224 V CB -1.103 30.752 31.823 0.053 0.000 0.646 224 V HN 0.600 nan 8.190 nan 0.000 0.447 225 N N -0.073 118.673 118.700 0.076 0.000 2.120 225 N HA -0.176 4.565 4.740 0.002 0.000 0.188 225 N C 1.788 177.384 175.510 0.143 0.000 1.024 225 N CA 1.473 54.594 53.050 0.118 0.000 0.852 225 N CB -0.318 38.212 38.487 0.071 0.000 1.003 225 N HN 0.524 nan 8.380 nan 0.000 0.424 226 K N 0.612 121.065 120.400 0.088 0.000 2.032 226 K HA -0.109 4.212 4.320 0.002 0.000 0.209 226 K C 1.913 178.553 176.600 0.068 0.000 1.048 226 K CA 1.017 57.341 56.287 0.061 0.000 0.927 226 K CB -0.287 32.235 32.500 0.036 0.000 0.712 226 K HN 0.154 nan 8.250 nan 0.000 0.441 227 L N 0.346 121.624 121.223 0.092 0.000 2.056 227 L HA -0.190 4.151 4.340 0.002 0.000 0.207 227 L C 2.420 179.379 176.870 0.147 0.000 1.078 227 L CA 1.546 56.451 54.840 0.109 0.000 0.749 227 L CB -0.482 41.658 42.059 0.136 0.000 0.901 227 L HN 0.351 nan 8.230 nan 0.000 0.433 228 Y N 1.250 121.569 120.300 0.032 0.000 2.114 228 Y HA -0.312 4.238 4.550 0.001 0.000 0.282 228 Y C 2.579 178.466 175.900 -0.022 0.000 1.165 228 Y CA 1.949 60.047 58.100 -0.004 0.000 1.148 228 Y CB -0.162 38.291 38.460 -0.012 0.000 0.972 228 Y HN 0.206 nan 8.280 nan 0.000 0.504 229 E N 0.356 120.505 120.200 -0.084 0.000 2.077 229 E HA -0.203 4.148 4.350 0.002 0.000 0.193 229 E C 2.409 178.924 176.600 -0.141 0.000 0.989 229 E CA 1.666 57.970 56.400 -0.161 0.000 0.800 229 E CB -0.476 29.209 29.700 -0.026 0.000 0.746 229 E HN 0.619 nan 8.360 nan 0.000 0.452 230 I N 0.632 121.164 120.570 -0.063 0.000 2.202 230 I HA -0.173 3.998 4.170 0.002 0.000 0.242 230 I C 2.487 178.585 176.117 -0.030 0.000 1.091 230 I CA 1.315 62.591 61.300 -0.040 0.000 1.368 230 I CB -0.479 37.507 38.000 -0.023 0.000 1.058 230 I HN 0.115 nan 8.210 nan 0.000 0.410 231 G N 0.549 109.346 108.800 -0.005 0.000 2.422 231 G HA2 -0.216 3.744 3.960 0.002 0.000 0.218 231 G HA3 -0.216 3.744 3.960 0.002 0.000 0.218 231 G C 1.729 176.522 174.900 -0.178 0.000 1.146 231 G CA 0.479 45.570 45.100 -0.015 0.000 0.769 231 G HN 0.279 nan 8.290 nan 0.000 0.547 232 K N -0.193 120.023 120.400 -0.308 0.000 2.063 232 K HA -0.016 4.305 4.320 0.002 0.000 0.208 232 K C 2.432 178.917 176.600 -0.191 0.000 1.048 232 K CA 1.062 57.150 56.287 -0.331 0.000 0.928 232 K CB -0.222 32.011 32.500 -0.445 0.000 0.713 232 K HN 0.358 nan 8.250 nan 0.000 0.442 233 I N 0.492 120.979 120.570 -0.139 0.000 2.193 233 I HA -0.215 3.956 4.170 0.002 0.000 0.240 233 I C 2.507 178.598 176.117 -0.044 0.000 1.084 233 I CA 1.001 62.253 61.300 -0.081 0.000 1.365 233 I CB -0.317 37.645 38.000 -0.063 0.000 1.064 233 I HN 0.104 nan 8.210 nan 0.000 0.410 234 A N 0.631 123.437 122.820 -0.025 0.000 1.898 234 A HA -0.112 4.209 4.320 0.002 0.000 0.216 234 A C 2.334 179.934 177.584 0.028 0.000 1.181 234 A CA 1.343 53.393 52.037 0.021 0.000 0.620 234 A CB -0.293 18.742 19.000 0.059 0.000 0.819 234 A HN 0.282 nan 8.150 nan 0.000 0.442 235 R N -2.266 118.224 120.500 -0.017 0.000 2.282 235 R HA 0.202 4.543 4.340 0.002 0.000 0.195 235 R C 1.553 177.823 176.300 -0.050 0.000 0.909 235 R CA 0.908 56.992 56.100 -0.028 0.000 1.039 235 R CB 0.199 30.431 30.300 -0.115 0.000 1.015 235 R HN 0.710 nan 8.270 nan 0.000 0.513 236 G N 1.425 110.175 108.800 -0.083 0.000 2.383 236 G HA2 -0.285 3.676 3.960 0.002 0.000 0.229 236 G HA3 -0.285 3.676 3.960 0.002 0.000 0.229 236 G C 0.147 174.958 174.900 -0.148 0.000 1.089 236 G CA 0.181 45.229 45.100 -0.087 0.000 0.640 236 G HN 0.285 nan 8.290 nan 0.000 0.510 237 K N 0.145 120.422 120.400 -0.205 0.000 2.498 237 K HA 0.738 5.059 4.320 0.002 0.000 0.254 237 K C -0.777 175.526 176.600 -0.496 0.000 0.933 237 K CA -0.097 55.975 56.287 -0.359 0.000 0.806 237 K CB 2.501 34.819 32.500 -0.303 0.000 1.301 237 K HN 0.913 nan 8.250 nan 0.000 0.432 238 A N 2.543 124.951 122.820 -0.687 0.000 2.449 238 A HA 0.819 5.140 4.320 0.002 0.000 0.302 238 A C -1.642 175.550 177.584 -0.653 0.000 1.048 238 A CA -0.668 51.030 52.037 -0.565 0.000 0.708 238 A CB 0.685 19.439 19.000 -0.410 0.000 1.274 238 A HN 0.561 nan 8.150 nan 0.000 0.410 239 F N 1.293 121.169 119.950 -0.122 0.000 2.493 239 F HA 0.490 5.018 4.527 0.003 0.000 0.329 239 F C 0.367 176.185 175.800 0.028 0.000 1.126 239 F CA -0.422 57.558 58.000 -0.034 0.000 0.937 239 F CB 2.461 41.375 39.000 -0.143 0.000 1.146 239 F HN 0.432 nan 8.300 nan 0.000 0.442 240 K N 5.293 125.784 120.400 0.152 0.000 2.159 240 K HA 0.820 5.141 4.320 0.002 0.000 0.266 240 K C -0.542 176.108 176.600 0.084 0.000 0.975 240 K CA -0.731 55.590 56.287 0.057 0.000 0.865 240 K CB 1.998 34.411 32.500 -0.145 0.000 1.087 240 K HN 0.775 nan 8.250 nan 0.000 0.446 241 M N -0.421 119.235 119.600 0.092 0.000 2.682 241 M HA 0.450 4.931 4.480 0.002 0.000 0.272 241 M C -3.057 173.282 176.300 0.066 0.000 1.232 241 M CA -2.470 52.873 55.300 0.072 0.000 0.849 241 M CB 1.895 34.546 32.600 0.085 0.000 1.695 241 M HN 0.103 nan 8.290 nan 0.000 0.481 242 P HA 0.055 nan 4.420 nan 0.000 0.264 242 P C 0.345 177.696 177.300 0.086 0.000 1.183 242 P CA 0.592 63.721 63.100 0.048 0.000 0.763 242 P CB 0.609 32.319 31.700 0.018 0.000 0.807 243 A N 4.471 127.378 122.820 0.145 0.000 1.948 243 A HA -0.273 4.048 4.320 0.002 0.000 0.220 243 A C 1.759 179.434 177.584 0.151 0.000 1.177 243 A CA 2.379 54.545 52.037 0.214 0.000 0.636 243 A CB -1.631 17.612 19.000 0.405 0.000 0.815 243 A HN 0.774 nan 8.150 nan 0.000 0.449 244 N N -0.379 118.390 118.700 0.116 0.000 2.519 244 N HA -0.022 4.719 4.740 0.002 0.000 0.186 244 N C 1.125 176.647 175.510 0.020 0.000 1.062 244 N CA 1.323 54.413 53.050 0.067 0.000 0.910 244 N CB -0.403 38.115 38.487 0.051 0.000 0.958 244 N HN 0.495 nan 8.380 nan 0.000 0.445 245 L N -0.403 120.826 121.223 0.010 0.000 2.554 245 L HA 0.213 4.554 4.340 0.002 0.000 0.225 245 L C 1.640 178.479 176.870 -0.051 0.000 1.104 245 L CA -0.184 54.633 54.840 -0.037 0.000 0.866 245 L CB -0.074 41.955 42.059 -0.051 0.000 1.047 245 L HN 0.173 nan 8.230 nan 0.000 0.468 246 I N 0.656 121.219 120.570 -0.013 0.000 2.127 246 I HA -0.215 3.956 4.170 0.002 0.000 0.241 246 I C 2.602 178.631 176.117 -0.147 0.000 1.075 246 I CA 1.934 63.194 61.300 -0.067 0.000 1.334 246 I CB -1.586 36.434 38.000 0.034 0.000 1.040 246 I HN 0.262 nan 8.210 nan 0.000 0.405 247 G N 1.908 110.667 108.800 -0.068 0.000 2.514 247 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 247 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 247 G C -0.436 174.401 174.900 -0.105 0.000 1.198 247 G CA 0.788 45.849 45.100 -0.066 0.000 0.780 247 G HN 0.289 nan 8.290 nan 0.000 0.565 248 P HA -0.078 nan 4.420 nan 0.000 0.217 248 P C 2.000 179.212 177.300 -0.146 0.000 1.151 248 P CA 1.083 64.117 63.100 -0.110 0.000 0.849 248 P CB -0.039 31.598 31.700 -0.105 0.000 0.787 249 V N -1.769 118.030 119.914 -0.192 0.000 2.535 249 V HA -0.138 3.982 4.120 0.002 0.000 0.246 249 V C 2.204 178.092 176.094 -0.344 0.000 1.045 249 V CA 1.782 63.931 62.300 -0.251 0.000 1.058 249 V CB -0.770 30.892 31.823 -0.269 0.000 0.689 249 V HN 0.178 nan 8.190 nan 0.000 0.461 250 C N -1.284 117.779 119.300 -0.394 0.000 2.700 250 C HA 0.202 4.663 4.460 0.002 0.000 0.297 250 C C 1.027 175.889 174.990 -0.213 0.000 1.293 250 C CA -0.721 58.028 59.018 -0.448 0.000 1.756 250 C CB -0.362 26.894 27.740 -0.806 0.000 2.210 250 C HN 0.477 nan 8.230 nan 0.000 0.553 251 D N 1.246 121.559 120.400 -0.145 0.000 2.393 251 D HA 0.077 4.718 4.640 0.002 0.000 0.246 251 D C 1.282 177.533 176.300 -0.082 0.000 1.275 251 D CA -0.162 53.792 54.000 -0.077 0.000 0.979 251 D CB 0.060 40.828 40.800 -0.053 0.000 1.101 251 D HN 0.313 nan 8.370 nan 0.000 0.505 252 M N -0.571 118.991 119.600 -0.063 0.000 2.549 252 M HA -0.048 4.433 4.480 0.002 0.000 0.260 252 M C 1.607 177.870 176.300 -0.062 0.000 1.076 252 M CA 1.004 56.268 55.300 -0.060 0.000 1.090 252 M CB -0.526 32.044 32.600 -0.050 0.000 1.418 252 M HN 0.343 nan 8.290 nan 0.000 0.486 253 C N 0.397 119.657 119.300 -0.066 0.000 2.466 253 C HA 0.089 4.550 4.460 0.002 0.000 0.283 253 C C 2.932 177.874 174.990 -0.079 0.000 1.472 253 C CA 0.159 59.134 59.018 -0.070 0.000 1.765 253 C CB -2.202 25.495 27.740 -0.071 0.000 1.724 253 C HN 0.780 nan 8.230 nan 0.000 0.560 254 S N 2.616 118.263 115.700 -0.088 0.000 2.407 254 S HA -0.210 4.260 4.470 0.002 0.000 0.235 254 S C 2.018 176.577 174.600 -0.069 0.000 1.036 254 S CA 1.731 59.875 58.200 -0.095 0.000 1.013 254 S CB -0.795 62.337 63.200 -0.112 0.000 0.820 254 S HN 1.002 nan 8.310 nan 0.000 0.476 255 A N 1.269 124.052 122.820 -0.060 0.000 1.898 255 A HA 0.101 4.422 4.320 0.002 0.000 0.216 255 A C 2.448 180.003 177.584 -0.048 0.000 1.181 255 A CA 1.591 53.599 52.037 -0.048 0.000 0.620 255 A CB -1.008 17.965 19.000 -0.044 0.000 0.819 255 A HN 0.480 nan 8.150 nan 0.000 0.442 256 V N -0.337 119.542 119.914 -0.059 0.000 2.283 256 V HA -0.206 3.915 4.120 0.002 0.000 0.243 256 V C 2.743 178.802 176.094 -0.059 0.000 1.039 256 V CA 2.416 64.676 62.300 -0.067 0.000 1.016 256 V CB -1.342 30.430 31.823 -0.084 0.000 0.650 256 V HN 0.597 nan 8.190 nan 0.000 0.449 257 T N 0.830 115.344 114.554 -0.066 0.000 2.624 257 T HA -0.288 4.063 4.350 0.002 0.000 0.268 257 T C 2.040 176.740 174.700 -0.000 0.000 1.041 257 T CA 2.027 64.090 62.100 -0.061 0.000 1.159 257 T CB -0.568 68.248 68.868 -0.088 0.000 0.863 257 T HN 0.578 nan 8.240 nan 0.000 0.434 258 A N 1.059 123.881 122.820 0.002 0.000 1.902 258 A HA -0.128 4.193 4.320 0.002 0.000 0.217 258 A C 2.591 180.196 177.584 0.035 0.000 1.181 258 A CA 2.146 54.206 52.037 0.038 0.000 0.623 258 A CB -1.201 17.799 19.000 0.000 0.000 0.818 258 A HN 0.499 nan 8.150 nan 0.000 0.443 259 T N -0.457 114.098 114.554 0.002 0.000 2.737 259 T HA -0.083 4.268 4.350 0.002 0.000 0.265 259 T C 1.919 176.619 174.700 -0.000 0.000 1.038 259 T CA 1.526 63.619 62.100 -0.011 0.000 1.144 259 T CB -0.396 68.453 68.868 -0.032 0.000 0.866 259 T HN 0.155 nan 8.240 nan 0.000 0.434 260 V N 0.611 120.525 119.914 0.001 0.000 2.295 260 V HA -0.159 3.962 4.120 0.002 0.000 0.246 260 V C 2.143 178.290 176.094 0.088 0.000 1.049 260 V CA 1.520 63.824 62.300 0.006 0.000 1.024 260 V CB -0.736 31.069 31.823 -0.030 0.000 0.648 260 V HN 0.421 nan 8.190 nan 0.000 0.447 261 Y N 1.368 121.637 120.300 -0.052 0.000 2.181 261 Y HA -0.210 4.342 4.550 0.003 0.000 0.288 261 Y C 2.465 178.349 175.900 -0.027 0.000 1.146 261 Y CA 1.058 59.136 58.100 -0.037 0.000 1.164 261 Y CB -0.995 37.441 38.460 -0.040 0.000 0.982 261 Y HN 0.175 nan 8.280 nan 0.000 0.515 262 A N -0.189 122.646 122.820 0.024 0.000 1.883 262 A HA -0.142 4.179 4.320 0.002 0.000 0.217 262 A C 2.633 180.194 177.584 -0.038 0.000 1.186 262 A CA 1.912 53.907 52.037 -0.070 0.000 0.624 262 A CB -1.594 17.377 19.000 -0.048 0.000 0.822 262 A HN 0.523 nan 8.150 nan 0.000 0.444 263 G N -0.088 108.708 108.800 -0.008 0.000 2.446 263 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 263 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 263 G C 1.570 176.486 174.900 0.028 0.000 1.168 263 G CA 1.180 46.275 45.100 -0.008 0.000 0.771 263 G HN 0.451 nan 8.290 nan 0.000 0.551 264 L N -0.167 121.086 121.223 0.050 0.000 2.017 264 L HA -0.011 4.330 4.340 0.002 0.000 0.208 264 L C 2.950 179.879 176.870 0.099 0.000 1.073 264 L CA 0.607 55.507 54.840 0.101 0.000 0.745 264 L CB -0.523 41.620 42.059 0.140 0.000 0.894 264 L HN 0.175 nan 8.230 nan 0.000 0.432 265 L N -0.206 121.018 121.223 0.002 0.000 2.017 265 L HA -0.205 4.136 4.340 0.002 0.000 0.208 265 L C 2.883 179.737 176.870 -0.027 0.000 1.073 265 L CA 1.332 56.136 54.840 -0.059 0.000 0.745 265 L CB -0.794 41.136 42.059 -0.215 0.000 0.894 265 L HN 0.242 nan 8.230 nan 0.000 0.432 266 A N -1.035 121.771 122.820 -0.022 0.000 1.930 266 A HA -0.255 4.066 4.320 0.002 0.000 0.217 266 A C 2.203 179.785 177.584 -0.003 0.000 1.175 266 A CA 1.352 53.372 52.037 -0.028 0.000 0.627 266 A CB -0.812 18.165 19.000 -0.039 0.000 0.815 266 A HN 0.454 nan 8.150 nan 0.000 0.443 267 Y N 0.426 120.678 120.300 -0.081 0.000 2.114 267 Y HA -0.208 4.341 4.550 -0.002 0.000 0.284 267 Y C 2.535 178.416 175.900 -0.032 0.000 1.143 267 Y CA 2.175 60.231 58.100 -0.072 0.000 1.135 267 Y CB -0.412 38.016 38.460 -0.054 0.000 0.980 267 Y HN 0.304 nan 8.280 nan 0.000 0.499 268 R N 0.233 120.758 120.500 0.041 0.000 2.094 268 R HA -0.215 4.126 4.340 0.002 0.000 0.239 268 R C 1.661 177.918 176.300 -0.070 0.000 1.137 268 R CA 2.383 58.468 56.100 -0.026 0.000 0.943 268 R CB -0.500 29.827 30.300 0.046 0.000 0.850 268 R HN 0.364 nan 8.270 nan 0.000 0.433 269 D N -0.072 120.298 120.400 -0.050 0.000 2.144 269 D HA -0.087 4.554 4.640 0.002 0.000 0.200 269 D C 1.685 177.959 176.300 -0.043 0.000 0.978 269 D CA 1.397 55.373 54.000 -0.039 0.000 0.833 269 D CB -0.208 40.574 40.800 -0.031 0.000 0.961 269 D HN 0.418 nan 8.370 nan 0.000 0.470 270 A N 0.363 123.124 122.820 -0.098 0.000 1.898 270 A HA -0.098 4.223 4.320 0.002 0.000 0.216 270 A C 2.458 180.050 177.584 0.013 0.000 1.181 270 A CA 1.023 53.015 52.037 -0.075 0.000 0.620 270 A CB -0.640 18.162 19.000 -0.330 0.000 0.819 270 A HN 0.138 nan 8.150 nan 0.000 0.442 271 V N 0.508 120.331 119.914 -0.151 0.000 2.379 271 V HA -0.203 3.918 4.120 0.002 0.000 0.245 271 V C 3.002 179.095 176.094 -0.003 0.000 1.044 271 V CA 2.445 64.687 62.300 -0.096 0.000 1.036 271 V CB -1.163 30.484 31.823 -0.294 0.000 0.664 271 V HN 0.843 nan 8.190 nan 0.000 0.453 272 T N -1.712 112.833 114.554 -0.015 0.000 2.852 272 T HA -0.103 4.248 4.350 0.002 0.000 0.256 272 T C 1.827 176.535 174.700 0.014 0.000 1.038 272 T CA 1.015 63.121 62.100 0.010 0.000 1.141 272 T CB -0.186 68.689 68.868 0.012 0.000 0.869 272 T HN 0.416 nan 8.240 nan 0.000 0.439 273 K N 0.325 120.736 120.400 0.018 0.000 2.098 273 K HA 0.199 4.520 4.320 0.002 0.000 0.203 273 K C 2.185 178.808 176.600 0.037 0.000 1.051 273 K CA 0.670 56.972 56.287 0.024 0.000 0.957 273 K CB -0.000 32.513 32.500 0.022 0.000 0.738 273 K HN 0.254 nan 8.250 nan 0.000 0.447 274 I N 0.945 121.561 120.570 0.077 0.000 2.429 274 I HA -0.088 4.083 4.170 0.002 0.000 0.247 274 I C 2.057 178.194 176.117 0.033 0.000 1.099 274 I CA 1.260 62.614 61.300 0.091 0.000 1.422 274 I CB -0.760 37.390 38.000 0.251 0.000 1.112 274 I HN 0.088 nan 8.210 nan 0.000 0.430 275 L N 0.532 121.790 121.223 0.059 0.000 2.509 275 L HA 0.199 4.540 4.340 0.002 0.000 0.222 275 L C 1.504 178.361 176.870 -0.021 0.000 1.123 275 L CA 0.617 55.460 54.840 0.004 0.000 0.856 275 L CB -0.499 41.589 42.059 0.048 0.000 0.985 275 L HN 0.489 nan 8.230 nan 0.000 0.456 276 G N 0.722 109.518 108.800 -0.007 0.000 2.179 276 G HA2 -0.294 3.667 3.960 0.002 0.000 0.257 276 G HA3 -0.294 3.667 3.960 0.002 0.000 0.257 276 G C 0.372 175.253 174.900 -0.033 0.000 1.010 276 G CA 0.277 45.366 45.100 -0.019 0.000 0.736 276 G HN 0.519 nan 8.290 nan 0.000 0.513 277 A N -0.152 122.651 122.820 -0.028 0.000 2.286 277 A HA 0.812 5.133 4.320 0.002 0.000 0.286 277 A C -1.488 176.112 177.584 0.027 0.000 1.097 277 A CA -1.178 50.828 52.037 -0.050 0.000 0.821 277 A CB 0.622 19.567 19.000 -0.093 0.000 1.076 277 A HN 0.179 nan 8.150 nan 0.000 0.490 278 P HA 0.221 nan 4.420 nan 0.000 0.269 278 P C 0.723 178.098 177.300 0.126 0.000 1.215 278 P CA 0.557 63.704 63.100 0.078 0.000 0.780 278 P CB 0.789 32.540 31.700 0.085 0.000 0.898 279 A N 2.352 125.224 122.820 0.087 0.000 1.940 279 A HA -0.224 4.097 4.320 0.002 0.000 0.219 279 A C 1.722 179.367 177.584 0.102 0.000 1.176 279 A CA 1.906 53.994 52.037 0.084 0.000 0.631 279 A CB -1.247 17.788 19.000 0.059 0.000 0.814 279 A HN 0.484 nan 8.150 nan 0.000 0.446 280 D N -1.247 119.216 120.400 0.105 0.000 2.182 280 D HA -0.147 4.494 4.640 0.002 0.000 0.201 280 D C 1.514 177.895 176.300 0.136 0.000 0.986 280 D CA 1.189 55.250 54.000 0.102 0.000 0.847 280 D CB -0.372 40.483 40.800 0.091 0.000 0.942 280 D HN 0.515 nan 8.370 nan 0.000 0.467 281 F N 1.367 121.338 119.950 0.035 0.000 2.113 281 F HA -0.080 4.447 4.527 0.001 0.000 0.297 281 F C 2.199 178.045 175.800 0.077 0.000 1.103 281 F CA 1.427 59.454 58.000 0.045 0.000 1.248 281 F CB -0.338 38.679 39.000 0.029 0.000 0.999 281 F HN -0.057 nan 8.300 nan 0.000 0.475 282 A N 0.047 122.922 122.820 0.092 0.000 1.883 282 A HA -0.311 4.010 4.320 0.002 0.000 0.217 282 A C 2.249 179.880 177.584 0.078 0.000 1.186 282 A CA 2.033 54.098 52.037 0.047 0.000 0.624 282 A CB -1.200 17.830 19.000 0.049 0.000 0.822 282 A HN 0.624 nan 8.150 nan 0.000 0.444 283 Q N -0.836 118.994 119.800 0.049 0.000 2.050 283 Q HA -0.220 4.120 4.340 0.002 0.000 0.202 283 Q C 2.154 178.141 176.000 -0.021 0.000 0.980 283 Q CA 1.994 57.817 55.803 0.034 0.000 0.840 283 Q CB -0.255 28.507 28.738 0.040 0.000 0.898 283 Q HN 0.765 nan 8.270 nan 0.000 0.424 284 M N -0.419 119.143 119.600 -0.063 0.000 2.082 284 M HA -0.237 4.244 4.480 0.002 0.000 0.258 284 M C 1.789 178.005 176.300 -0.140 0.000 1.069 284 M CA 1.657 56.901 55.300 -0.092 0.000 1.102 284 M CB -0.116 32.426 32.600 -0.097 0.000 1.336 284 M HN 0.292 nan 8.290 nan 0.000 0.404 285 M N 0.649 120.105 119.600 -0.240 0.000 2.086 285 M HA -0.113 4.368 4.480 0.002 0.000 0.261 285 M C 2.560 178.768 176.300 -0.153 0.000 1.067 285 M CA 2.024 57.200 55.300 -0.207 0.000 1.116 285 M CB -1.698 30.785 32.600 -0.195 0.000 1.348 285 M HN 0.575 nan 8.290 nan 0.000 0.407 286 A N -0.056 122.697 122.820 -0.112 0.000 1.933 286 A HA -0.209 4.112 4.320 0.002 0.000 0.218 286 A C 2.042 179.556 177.584 -0.116 0.000 1.175 286 A CA 1.972 53.901 52.037 -0.179 0.000 0.628 286 A CB -0.921 18.034 19.000 -0.074 0.000 0.814 286 A HN 0.590 nan 8.150 nan 0.000 0.444 287 D N -0.676 119.682 120.400 -0.070 0.000 2.097 287 D HA -0.200 4.440 4.640 0.002 0.000 0.195 287 D C 1.879 178.148 176.300 -0.051 0.000 0.989 287 D CA 1.680 55.652 54.000 -0.046 0.000 0.827 287 D CB 0.002 40.784 40.800 -0.031 0.000 0.966 287 D HN 0.399 nan 8.370 nan 0.000 0.456 288 E N 0.742 120.904 120.200 -0.063 0.000 2.051 288 E HA -0.103 4.248 4.350 0.002 0.000 0.192 288 E C 1.939 178.503 176.600 -0.061 0.000 0.991 288 E CA 1.551 57.919 56.400 -0.055 0.000 0.799 288 E CB -0.553 29.115 29.700 -0.054 0.000 0.748 288 E HN 0.298 nan 8.360 nan 0.000 0.449 289 A N 0.576 123.340 122.820 -0.093 0.000 1.873 289 A HA -0.205 4.116 4.320 0.002 0.000 0.218 289 A C 2.220 179.760 177.584 -0.072 0.000 1.193 289 A CA 1.835 53.811 52.037 -0.102 0.000 0.629 289 A CB -0.982 17.917 19.000 -0.169 0.000 0.826 289 A HN 0.384 nan 8.150 nan 0.000 0.447 290 L N -0.299 120.882 121.223 -0.069 0.000 2.056 290 L HA -0.094 4.246 4.340 0.002 0.000 0.207 290 L C 2.517 179.398 176.870 0.018 0.000 1.078 290 L CA 2.800 57.618 54.840 -0.036 0.000 0.749 290 L CB -1.270 40.767 42.059 -0.037 0.000 0.901 290 L HN 0.412 nan 8.230 nan 0.000 0.433 291 T N -0.576 113.984 114.554 0.010 0.000 2.684 291 T HA -0.189 4.162 4.350 0.002 0.000 0.267 291 T C 1.799 176.511 174.700 0.021 0.000 1.036 291 T CA 1.578 63.689 62.100 0.019 0.000 1.148 291 T CB -0.140 68.721 68.868 -0.011 0.000 0.863 291 T HN 0.377 nan 8.240 nan 0.000 0.436 292 Q N 0.067 119.867 119.800 -0.000 0.000 2.187 292 Q HA 0.102 4.443 4.340 0.002 0.000 0.199 292 Q C 2.456 178.462 176.000 0.009 0.000 0.957 292 Q CA 0.663 56.464 55.803 -0.003 0.000 0.857 292 Q CB -0.318 28.410 28.738 -0.017 0.000 0.929 292 Q HN 0.439 nan 8.270 nan 0.000 0.453 293 I N 0.028 120.602 120.570 0.008 0.000 2.252 293 I HA -0.246 3.925 4.170 0.002 0.000 0.245 293 I C 2.295 178.446 176.117 0.057 0.000 1.102 293 I CA 1.326 62.629 61.300 0.005 0.000 1.385 293 I CB -1.243 36.738 38.000 -0.032 0.000 1.064 293 I HN 0.350 nan 8.210 nan 0.000 0.414 294 H N 1.133 120.176 119.070 -0.044 0.000 2.289 294 H HA -0.214 4.344 4.556 0.003 0.000 0.296 294 H C 2.072 177.380 175.328 -0.033 0.000 1.091 294 H CA 1.745 57.770 56.048 -0.039 0.000 1.274 294 H CB 0.327 30.066 29.762 -0.039 0.000 1.364 294 H HN 0.269 nan 8.280 nan 0.000 0.490 295 N N 0.602 119.340 118.700 0.064 0.000 2.094 295 N HA -0.166 4.575 4.740 0.002 0.000 0.191 295 N C 1.996 177.513 175.510 0.012 0.000 1.023 295 N CA 1.051 54.096 53.050 -0.008 0.000 0.857 295 N CB -0.517 37.957 38.487 -0.022 0.000 1.013 295 N HN 0.314 nan 8.380 nan 0.000 0.426 296 L N 0.647 121.883 121.223 0.021 0.000 2.012 296 L HA -0.050 4.291 4.340 0.002 0.000 0.210 296 L C 2.208 179.089 176.870 0.018 0.000 1.073 296 L CA 1.588 56.435 54.840 0.011 0.000 0.748 296 L CB -0.648 41.413 42.059 0.003 0.000 0.891 296 L HN 0.207 nan 8.230 nan 0.000 0.431 297 M N -0.951 118.672 119.600 0.039 0.000 2.099 297 M HA -0.236 4.245 4.480 0.002 0.000 0.262 297 M C 2.228 178.555 176.300 0.044 0.000 1.067 297 M CA 1.834 57.157 55.300 0.038 0.000 1.124 297 M CB -0.145 32.481 32.600 0.043 0.000 1.353 297 M HN 0.219 nan 8.290 nan 0.000 0.410 298 K N -0.115 120.323 120.400 0.064 0.000 2.032 298 K HA -0.169 4.152 4.320 0.002 0.000 0.209 298 K C 1.881 178.483 176.600 0.003 0.000 1.048 298 K CA 1.528 57.830 56.287 0.025 0.000 0.927 298 K CB -0.254 32.236 32.500 -0.016 0.000 0.712 298 K HN 0.412 nan 8.250 nan 0.000 0.441 299 E N 0.742 120.942 120.200 -0.001 0.000 2.072 299 E HA -0.112 4.239 4.350 0.002 0.000 0.190 299 E C 1.858 178.457 176.600 -0.003 0.000 0.982 299 E CA 1.038 57.434 56.400 -0.006 0.000 0.803 299 E CB 0.111 29.806 29.700 -0.009 0.000 0.755 299 E HN 0.146 nan 8.360 nan 0.000 0.453 300 K N -0.178 120.223 120.400 0.001 0.000 2.323 300 K HA 0.127 4.448 4.320 0.002 0.000 0.197 300 K C 0.805 177.405 176.600 0.001 0.000 1.043 300 K CA 0.667 56.954 56.287 0.000 0.000 0.997 300 K CB 0.304 32.804 32.500 -0.000 0.000 0.807 300 K HN 0.199 nan 8.250 nan 0.000 0.497 301 G N 1.746 110.548 108.800 0.003 0.000 2.728 301 G HA2 -0.248 3.712 3.960 0.002 0.000 0.686 301 G HA3 -0.248 3.712 3.960 0.002 0.000 0.686 301 G C 0.574 175.474 174.900 0.000 0.000 1.337 301 G CA -0.105 44.996 45.100 0.003 0.000 0.861 301 G HN 0.214 nan 8.290 nan 0.000 0.597 302 I N 1.488 122.057 120.570 -0.002 0.000 2.264 302 I HA -0.137 4.034 4.170 0.002 0.000 0.248 302 I C 2.779 178.891 176.117 -0.009 0.000 1.111 302 I CA 2.482 63.775 61.300 -0.011 0.000 1.382 302 I CB -0.153 37.837 38.000 -0.017 0.000 1.060 302 I HN 0.914 nan 8.210 nan 0.000 0.418 303 A N 0.193 123.011 122.820 -0.003 0.000 2.121 303 A HA -0.172 4.149 4.320 0.002 0.000 0.218 303 A C 1.487 179.075 177.584 0.007 0.000 1.154 303 A CA 1.889 53.928 52.037 0.003 0.000 0.679 303 A CB -0.708 18.294 19.000 0.004 0.000 0.795 303 A HN 0.672 nan 8.150 nan 0.000 0.458 304 N N -1.734 116.967 118.700 0.003 0.000 2.197 304 N HA 0.276 5.017 4.740 0.002 0.000 0.228 304 N C 1.093 176.604 175.510 0.002 0.000 1.212 304 N CA -0.117 52.936 53.050 0.004 0.000 0.883 304 N CB 0.249 38.737 38.487 0.003 0.000 1.107 304 N HN 0.297 nan 8.380 nan 0.000 0.519 305 M N 0.447 120.046 119.600 -0.002 0.000 2.108 305 M HA -0.171 4.310 4.480 0.002 0.000 0.261 305 M C 1.205 177.503 176.300 -0.003 0.000 1.066 305 M CA 1.747 57.044 55.300 -0.006 0.000 1.107 305 M CB -0.282 32.307 32.600 -0.018 0.000 1.356 305 M HN 0.144 nan 8.290 nan 0.000 0.406 306 E N 0.428 120.630 120.200 0.004 0.000 2.333 306 E HA -0.171 4.180 4.350 0.002 0.000 0.198 306 E C 1.645 178.251 176.600 0.010 0.000 1.007 306 E CA 0.935 57.342 56.400 0.012 0.000 0.845 306 E CB -0.227 29.491 29.700 0.030 0.000 0.766 306 E HN 0.548 nan 8.360 nan 0.000 0.507 307 E N -0.004 120.200 120.200 0.007 0.000 2.150 307 E HA -0.102 4.249 4.350 0.002 0.000 0.193 307 E C 1.833 178.435 176.600 0.003 0.000 0.985 307 E CA 0.967 57.370 56.400 0.005 0.000 0.814 307 E CB 0.011 29.714 29.700 0.004 0.000 0.752 307 E HN 0.325 nan 8.360 nan 0.000 0.466 308 A N 0.291 123.112 122.820 0.001 0.000 1.942 308 A HA 0.129 4.450 4.320 0.002 0.000 0.209 308 A C 0.811 178.394 177.584 -0.001 0.000 1.214 308 A CA 0.111 52.148 52.037 -0.001 0.000 0.686 308 A CB 0.416 19.414 19.000 -0.002 0.000 0.871 308 A HN 0.165 nan 8.150 nan 0.000 0.460 309 L N 1.011 122.233 121.223 -0.002 0.000 2.388 309 L HA 0.423 4.764 4.340 0.002 0.000 0.267 309 L C -1.195 175.676 176.870 0.001 0.000 0.995 309 L CA -0.833 54.005 54.840 -0.003 0.000 0.864 309 L CB 1.206 43.260 42.059 -0.009 0.000 1.216 309 L HN 0.168 nan 8.230 nan 0.000 0.430 310 D N 6.494 126.897 120.400 0.005 0.000 2.412 310 D HA 0.086 4.727 4.640 0.002 0.000 0.257 310 D C -1.684 174.622 176.300 0.011 0.000 1.217 310 D CA -1.474 52.533 54.000 0.012 0.000 0.897 310 D CB 1.643 42.450 40.800 0.012 0.000 1.132 310 D HN 0.379 nan 8.370 nan 0.000 0.493 311 P HA -0.149 nan 4.420 nan 0.000 0.218 311 P C 0.906 178.217 177.300 0.018 0.000 1.146 311 P CA 1.522 64.631 63.100 0.015 0.000 0.813 311 P CB 0.145 31.868 31.700 0.038 0.000 0.778 312 A N -0.046 122.788 122.820 0.023 0.000 2.070 312 A HA -0.103 4.218 4.320 0.002 0.000 0.220 312 A C 2.266 179.859 177.584 0.014 0.000 1.159 312 A CA 1.725 53.773 52.037 0.019 0.000 0.656 312 A CB -1.446 17.565 19.000 0.018 0.000 0.800 312 A HN 0.211 nan 8.150 nan 0.000 0.453 313 A N -0.305 122.521 122.820 0.010 0.000 1.978 313 A HA -0.078 4.243 4.320 0.002 0.000 0.220 313 A C 2.012 179.601 177.584 0.008 0.000 1.170 313 A CA 1.581 53.623 52.037 0.008 0.000 0.636 313 A CB -0.485 18.518 19.000 0.005 0.000 0.810 313 A HN 0.483 nan 8.150 nan 0.000 0.448 314 L N -0.600 120.626 121.223 0.005 0.000 2.395 314 L HA -0.002 4.339 4.340 0.002 0.000 0.218 314 L C 2.111 178.987 176.870 0.011 0.000 1.130 314 L CA 0.244 55.087 54.840 0.004 0.000 0.826 314 L CB -0.242 41.813 42.059 -0.006 0.000 0.941 314 L HN 0.359 nan 8.230 nan 0.000 0.451 315 L N -0.706 120.525 121.223 0.013 0.000 2.191 315 L HA -0.088 4.253 4.340 0.002 0.000 0.212 315 L C 2.163 179.046 176.870 0.021 0.000 1.103 315 L CA 1.224 56.075 54.840 0.017 0.000 0.769 315 L CB -0.767 41.302 42.059 0.017 0.000 0.908 315 L HN 0.324 nan 8.230 nan 0.000 0.438 316 G N -1.554 107.258 108.800 0.020 0.000 3.233 316 G HA2 0.046 4.007 3.960 0.002 0.000 0.234 316 G HA3 0.046 4.007 3.960 0.002 0.000 0.234 316 G C 1.279 176.196 174.900 0.028 0.000 1.137 316 G CA 0.745 45.859 45.100 0.023 0.000 0.763 316 G HN 0.403 nan 8.290 nan 0.000 0.549 317 T N -3.251 111.320 114.554 0.029 0.000 3.138 317 T HA 0.359 4.710 4.350 0.002 0.000 0.245 317 T C 2.460 177.188 174.700 0.048 0.000 0.982 317 T CA 1.164 63.286 62.100 0.037 0.000 1.134 317 T CB -0.154 68.732 68.868 0.030 0.000 1.032 317 T HN 0.119 nan 8.240 nan 0.000 0.442 318 A N 2.997 125.839 122.820 0.037 0.000 2.119 318 A HA -0.021 4.300 4.320 0.002 0.000 0.217 318 A C 2.068 179.682 177.584 0.050 0.000 1.153 318 A CA 1.638 53.700 52.037 0.040 0.000 0.692 318 A CB -0.908 18.101 19.000 0.015 0.000 0.799 318 A HN 0.763 nan 8.150 nan 0.000 0.458 319 D N 1.226 121.654 120.400 0.047 0.000 2.158 319 D HA -0.215 4.426 4.640 0.002 0.000 0.197 319 D C 1.827 178.178 176.300 0.085 0.000 0.995 319 D CA 1.877 55.910 54.000 0.054 0.000 0.846 319 D CB -1.052 39.774 40.800 0.043 0.000 0.941 319 D HN 0.514 nan 8.370 nan 0.000 0.456 320 S N -0.736 115.023 115.700 0.098 0.000 2.474 320 S HA -0.034 4.437 4.470 0.002 0.000 0.235 320 S C 1.730 176.476 174.600 0.243 0.000 0.997 320 S CA 0.375 58.656 58.200 0.136 0.000 0.949 320 S CB -0.258 63.008 63.200 0.109 0.000 0.766 320 S HN 0.104 nan 8.310 nan 0.000 0.517 321 M N 0.909 120.634 119.600 0.209 0.000 2.494 321 M HA 0.260 4.741 4.480 0.002 0.000 0.232 321 M C 0.105 176.404 176.300 -0.001 0.000 1.137 321 M CA -0.221 55.201 55.300 0.204 0.000 1.012 321 M CB -0.999 31.671 32.600 0.117 0.000 1.567 321 M HN 0.297 nan 8.290 nan 0.000 0.486 322 C N 3.198 122.556 119.300 0.096 0.000 3.025 322 C HA 0.263 4.723 4.460 0.002 0.000 0.547 322 C C 0.350 175.401 174.990 0.101 0.000 1.058 322 C CA -0.797 58.238 59.018 0.028 0.000 1.164 322 C CB -2.650 25.119 27.740 0.048 0.000 1.405 322 C HN 0.392 nan 8.230 nan 0.000 0.610 323 F N -1.437 118.527 119.950 0.023 0.000 2.643 323 F HA 0.877 5.407 4.527 0.004 0.000 0.314 323 F C 0.669 176.475 175.800 0.009 0.000 1.096 323 F CA -0.358 57.650 58.000 0.013 0.000 0.953 323 F CB 0.187 39.194 39.000 0.011 0.000 1.345 323 F HN 0.496 nan 8.300 nan 0.000 0.468 324 G N 1.313 110.253 108.800 0.233 0.000 2.672 324 G HA2 -0.323 3.638 3.960 0.002 0.000 0.324 324 G HA3 -0.323 3.638 3.960 0.002 0.000 0.324 324 G C -1.535 173.353 174.900 -0.019 0.000 1.286 324 G CA 0.423 45.597 45.100 0.125 0.000 1.004 324 G HN 0.685 nan 8.290 nan 0.000 0.548 325 P HA 0.040 nan 4.420 nan 0.000 0.221 325 P C 1.932 179.168 177.300 -0.107 0.000 1.145 325 P CA 1.134 64.191 63.100 -0.072 0.000 0.795 325 P CB -0.103 31.555 31.700 -0.070 0.000 0.775 326 L N -1.914 119.191 121.223 -0.195 0.000 2.509 326 L HA 0.132 4.473 4.340 0.002 0.000 0.222 326 L C 2.240 179.040 176.870 -0.116 0.000 1.123 326 L CA 0.328 55.059 54.840 -0.181 0.000 0.856 326 L CB -0.675 41.204 42.059 -0.300 0.000 0.985 326 L HN -0.084 nan 8.230 nan 0.000 0.456 327 A N 0.198 122.967 122.820 -0.085 0.000 2.084 327 A HA -0.218 4.103 4.320 0.002 0.000 0.221 327 A C 2.115 179.688 177.584 -0.017 0.000 1.161 327 A CA 1.741 53.761 52.037 -0.027 0.000 0.653 327 A CB -0.183 18.823 19.000 0.009 0.000 0.802 327 A HN 0.499 nan 8.150 nan 0.000 0.457 328 E N -1.214 118.971 120.200 -0.024 0.000 2.110 328 E HA 0.122 4.473 4.350 0.002 0.000 0.193 328 E C 1.943 178.531 176.600 -0.021 0.000 0.950 328 E CA 0.415 56.805 56.400 -0.017 0.000 0.840 328 E CB -0.147 29.544 29.700 -0.015 0.000 0.809 328 E HN 0.606 nan 8.360 nan 0.000 0.465 329 I N 1.383 121.936 120.570 -0.030 0.000 2.252 329 I HA -0.228 3.943 4.170 0.002 0.000 0.245 329 I C 2.226 178.326 176.117 -0.027 0.000 1.102 329 I CA 0.833 62.115 61.300 -0.029 0.000 1.385 329 I CB 0.169 38.148 38.000 -0.034 0.000 1.064 329 I HN 0.132 nan 8.210 nan 0.000 0.414 330 L N 1.018 122.221 121.223 -0.033 0.000 2.027 330 L HA -0.090 4.251 4.340 0.002 0.000 0.206 330 L C -0.447 176.414 176.870 -0.014 0.000 1.074 330 L CA 1.555 56.378 54.840 -0.028 0.000 0.745 330 L CB -1.575 40.462 42.059 -0.038 0.000 0.898 330 L HN 0.172 nan 8.230 nan 0.000 0.433 331 P HA -0.141 nan 4.420 nan 0.000 0.216 331 P C 1.464 178.764 177.300 0.001 0.000 1.150 331 P CA 1.579 64.680 63.100 0.001 0.000 0.843 331 P CB -0.081 31.622 31.700 0.005 0.000 0.787 332 T N -0.728 113.824 114.554 -0.004 0.000 2.746 332 T HA -0.112 4.239 4.350 0.002 0.000 0.267 332 T C 1.920 176.619 174.700 -0.001 0.000 1.039 332 T CA 1.565 63.664 62.100 -0.002 0.000 1.142 332 T CB -0.919 67.945 68.868 -0.006 0.000 0.866 332 T HN 0.060 nan 8.240 nan 0.000 0.444 333 A N 1.354 124.168 122.820 -0.010 0.000 1.902 333 A HA 0.040 4.361 4.320 0.002 0.000 0.217 333 A C 2.300 179.881 177.584 -0.005 0.000 1.181 333 A CA 1.112 53.140 52.037 -0.015 0.000 0.623 333 A CB -0.815 18.169 19.000 -0.027 0.000 0.818 333 A HN 0.473 nan 8.150 nan 0.000 0.443 334 L N -0.745 120.478 121.223 0.000 0.000 2.141 334 L HA -0.170 4.171 4.340 0.002 0.000 0.209 334 L C 2.607 179.489 176.870 0.020 0.000 1.094 334 L CA 1.750 56.595 54.840 0.009 0.000 0.763 334 L CB -0.442 41.623 42.059 0.010 0.000 0.908 334 L HN 0.487 nan 8.230 nan 0.000 0.437 335 K N 0.415 120.827 120.400 0.019 0.000 2.026 335 K HA -0.164 4.157 4.320 0.002 0.000 0.208 335 K C 2.037 178.666 176.600 0.047 0.000 1.048 335 K CA 1.480 57.782 56.287 0.026 0.000 0.929 335 K CB -0.009 32.502 32.500 0.019 0.000 0.713 335 K HN 0.054 nan 8.250 nan 0.000 0.439 336 V N 2.105 122.051 119.914 0.053 0.000 2.252 336 V HA -0.304 3.817 4.120 0.002 0.000 0.249 336 V C 2.401 178.595 176.094 0.167 0.000 1.056 336 V CA 1.913 64.275 62.300 0.104 0.000 1.022 336 V CB -0.476 31.372 31.823 0.041 0.000 0.641 336 V HN 0.340 nan 8.190 nan 0.000 0.445 337 L N -0.286 120.980 121.223 0.072 0.000 2.012 337 L HA -0.198 4.143 4.340 0.002 0.000 0.210 337 L C 2.757 179.685 176.870 0.098 0.000 1.073 337 L CA 1.903 56.785 54.840 0.070 0.000 0.748 337 L CB -0.806 41.265 42.059 0.019 0.000 0.891 337 L HN 0.379 nan 8.230 nan 0.000 0.431 338 E N 0.534 120.773 120.200 0.065 0.000 2.085 338 E HA -0.194 4.157 4.350 0.002 0.000 0.194 338 E C 2.193 178.817 176.600 0.040 0.000 0.994 338 E CA 1.417 57.844 56.400 0.044 0.000 0.801 338 E CB -0.025 29.691 29.700 0.027 0.000 0.743 338 E HN 0.309 nan 8.360 nan 0.000 0.453 339 V N 0.405 120.349 119.914 0.050 0.000 2.594 339 V HA -0.202 3.919 4.120 0.002 0.000 0.253 339 V C 1.191 177.199 176.094 -0.143 0.000 1.069 339 V CA 1.828 64.106 62.300 -0.036 0.000 1.082 339 V CB -0.648 31.149 31.823 -0.044 0.000 0.680 339 V HN 0.280 nan 8.190 nan 0.000 0.469 340 H N -0.290 118.776 119.070 -0.008 0.000 2.520 340 H HA 0.189 4.743 4.556 -0.003 0.000 0.284 340 H C 0.934 176.258 175.328 -0.007 0.000 1.037 340 H CA -0.460 55.583 56.048 -0.008 0.000 1.168 340 H CB -0.109 29.647 29.762 -0.010 0.000 1.497 340 H HN 0.520 nan 8.280 nan 0.000 0.547 341 K N 0.650 121.092 120.400 0.070 0.000 2.489 341 K HA 0.090 4.411 4.320 0.002 0.000 0.278 341 K C -0.314 176.303 176.600 0.027 0.000 1.000 341 K CA -0.270 56.043 56.287 0.042 0.000 1.012 341 K CB 0.809 33.323 32.500 0.023 0.000 0.903 341 K HN -0.139 nan 8.250 nan 0.000 0.485 342 V N 3.860 123.789 119.914 0.026 0.000 2.540 342 V HA -0.034 4.087 4.120 0.002 0.000 0.297 342 V C 0.100 176.198 176.094 0.008 0.000 1.024 342 V CA -0.302 62.008 62.300 0.017 0.000 1.105 342 V CB 0.980 32.812 31.823 0.015 0.000 0.938 342 V HN 0.630 nan 8.190 nan 0.000 0.482 343 V N 5.817 125.732 119.914 0.003 0.000 2.347 343 V HA 0.526 4.647 4.120 0.002 0.000 0.280 343 V C 0.106 176.200 176.094 -0.000 0.000 1.021 343 V CA -0.287 62.012 62.300 -0.001 0.000 0.847 343 V CB 1.586 33.406 31.823 -0.006 0.000 0.990 343 V HN 1.015 nan 8.190 nan 0.000 0.444 344 E N 0.000 120.200 120.200 0.001 0.000 2.725 344 E HA 0.000 4.351 4.350 0.002 0.000 0.291 344 E CA 0.000 56.400 56.400 0.001 0.000 0.976 344 E CB 0.000 29.701 29.700 0.002 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440