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 1fuy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSRS GVTGAENXXX XXLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASR 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 E N -0.309 119.921 120.200 0.049 0.000 3.923 2 E HA 0.281 4.631 4.350 -0.000 0.000 0.169 2 E C -0.046 176.583 176.600 0.048 0.000 1.035 2 E CA -0.198 56.247 56.400 0.074 0.000 1.513 2 E CB 0.409 30.148 29.700 0.064 0.000 1.154 2 E HN 0.656 nan 8.360 nan 0.000 0.396 3 R N 0.065 120.558 120.500 -0.012 0.000 2.091 3 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 3 R C 1.057 177.263 176.300 -0.158 0.000 1.136 3 R CA 1.955 57.983 56.100 -0.120 0.000 0.959 3 R CB -0.385 29.784 30.300 -0.219 0.000 0.856 3 R HN 0.218 nan 8.270 nan 0.000 0.437 4 Y N 0.981 121.281 120.300 0.001 0.000 2.163 4 Y HA -0.166 4.383 4.550 -0.000 0.000 0.288 4 Y C 2.492 178.427 175.900 0.058 0.000 1.136 4 Y CA 1.177 59.259 58.100 -0.030 0.000 1.147 4 Y CB -0.410 38.139 38.460 0.148 0.000 0.987 4 Y HN 0.132 nan 8.280 nan 0.000 0.509 5 E N 0.244 120.614 120.200 0.285 0.000 2.033 5 E HA -0.275 4.074 4.350 -0.000 0.000 0.199 5 E C 1.886 178.588 176.600 0.170 0.000 1.011 5 E CA 1.630 58.176 56.400 0.243 0.000 0.815 5 E CB -0.117 29.682 29.700 0.165 0.000 0.755 5 E HN 0.430 nan 8.360 nan 0.000 0.451 6 N N 0.610 119.362 118.700 0.086 0.000 2.069 6 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 6 N C 1.875 177.388 175.510 0.005 0.000 1.031 6 N CA 0.955 54.028 53.050 0.038 0.000 0.852 6 N CB -0.527 37.964 38.487 0.005 0.000 1.018 6 N HN 0.182 nan 8.380 nan 0.000 0.423 7 L N -0.192 120.987 121.223 -0.073 0.000 2.056 7 L HA 0.015 4.354 4.340 -0.000 0.000 0.207 7 L C 1.618 178.427 176.870 -0.101 0.000 1.078 7 L CA 1.524 56.270 54.840 -0.157 0.000 0.749 7 L CB -0.634 41.224 42.059 -0.334 0.000 0.901 7 L HN -0.061 nan 8.230 nan 0.000 0.433 8 F N -0.029 119.969 119.950 0.080 0.000 2.407 8 F HA 0.097 4.624 4.527 0.000 0.000 0.299 8 F C 2.433 178.264 175.800 0.051 0.000 1.097 8 F CA 0.683 58.727 58.000 0.072 0.000 1.422 8 F CB -1.234 37.820 39.000 0.091 0.000 1.067 8 F HN 0.210 nan 8.300 nan 0.000 0.539 9 A N -0.072 122.864 122.820 0.193 0.000 1.855 9 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 9 A C 2.183 179.821 177.584 0.090 0.000 1.191 9 A CA 1.459 53.569 52.037 0.122 0.000 0.613 9 A CB -0.783 18.269 19.000 0.087 0.000 0.829 9 A HN 0.382 nan 8.150 nan 0.000 0.442 10 Q N -0.311 119.528 119.800 0.064 0.000 2.045 10 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 10 Q C 2.142 178.175 176.000 0.054 0.000 0.991 10 Q CA 1.660 57.489 55.803 0.042 0.000 0.851 10 Q CB -0.417 28.328 28.738 0.013 0.000 0.911 10 Q HN 0.660 nan 8.270 nan 0.000 0.418 11 L N 0.575 121.844 121.223 0.078 0.000 2.083 11 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 11 L C 2.129 179.057 176.870 0.096 0.000 1.083 11 L CA 1.018 55.914 54.840 0.094 0.000 0.752 11 L CB -0.523 41.623 42.059 0.146 0.000 0.899 11 L HN 0.367 nan 8.230 nan 0.000 0.433 12 N N -0.143 118.624 118.700 0.111 0.000 2.309 12 N HA -0.175 4.565 4.740 -0.000 0.000 0.182 12 N C 0.845 176.388 175.510 0.055 0.000 1.018 12 N CA 0.963 54.062 53.050 0.081 0.000 0.876 12 N CB 0.092 38.627 38.487 0.081 0.000 0.972 12 N HN 0.283 nan 8.380 nan 0.000 0.434 13 D N -0.080 120.351 120.400 0.051 0.000 2.363 13 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 13 D C 1.025 177.343 176.300 0.030 0.000 1.020 13 D CA 0.592 54.614 54.000 0.037 0.000 0.892 13 D CB 0.241 41.061 40.800 0.033 0.000 0.900 13 D HN 0.428 nan 8.370 nan 0.000 0.531 14 R N -0.699 119.821 120.500 0.034 0.000 2.566 14 R HA 0.302 4.642 4.340 -0.000 0.000 0.388 14 R C -0.329 175.988 176.300 0.028 0.000 0.989 14 R CA -0.571 55.545 56.100 0.027 0.000 1.164 14 R CB 0.123 30.437 30.300 0.023 0.000 1.459 14 R HN -0.197 nan 8.270 nan 0.000 0.553 15 R N 1.772 122.293 120.500 0.034 0.000 2.884 15 R HA -0.213 4.127 4.340 -0.000 0.000 0.251 15 R C -0.942 175.378 176.300 0.033 0.000 0.870 15 R CA 1.282 57.402 56.100 0.033 0.000 0.647 15 R CB -1.229 29.085 30.300 0.023 0.000 1.415 15 R HN 0.636 nan 8.270 nan 0.000 0.513 16 E N -0.050 120.178 120.200 0.047 0.000 2.331 16 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 16 E C -0.107 176.539 176.600 0.077 0.000 0.895 16 E CA -0.418 56.013 56.400 0.050 0.000 0.753 16 E CB 1.834 31.561 29.700 0.045 0.000 1.216 16 E HN 0.382 nan 8.360 nan 0.000 0.434 17 G N 1.368 110.212 108.800 0.073 0.000 2.507 17 G HA2 0.553 4.513 3.960 -0.000 0.000 0.271 17 G HA3 0.553 4.513 3.960 -0.000 0.000 0.271 17 G C -0.558 174.418 174.900 0.126 0.000 1.189 17 G CA -0.104 45.055 45.100 0.097 0.000 0.859 17 G HN 0.523 nan 8.290 nan 0.000 0.542 18 A N 0.070 122.990 122.820 0.167 0.000 2.316 18 A HA 0.643 4.962 4.320 -0.000 0.000 0.284 18 A C -1.148 176.522 177.584 0.144 0.000 1.115 18 A CA -0.463 51.655 52.037 0.136 0.000 0.812 18 A CB 0.736 19.824 19.000 0.146 0.000 1.064 18 A HN 0.814 nan 8.150 nan 0.000 0.489 19 F N 2.938 122.874 119.950 -0.024 0.000 2.460 19 F HA 0.566 5.092 4.527 -0.001 0.000 0.341 19 F C -0.957 174.818 175.800 -0.041 0.000 1.130 19 F CA -0.929 57.046 58.000 -0.041 0.000 0.962 19 F CB 1.699 40.660 39.000 -0.066 0.000 1.171 19 F HN 0.239 nan 8.300 nan 0.000 0.436 20 V N 8.552 127.925 119.914 -0.901 0.000 2.349 20 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 20 V C -2.256 173.405 176.094 -0.722 0.000 1.014 20 V CA -1.706 60.195 62.300 -0.665 0.000 0.826 20 V CB 1.311 32.937 31.823 -0.329 0.000 1.009 20 V HN 0.581 nan 8.190 nan 0.000 0.431 21 P HA 0.264 nan 4.420 nan 0.000 0.279 21 P C -0.940 176.337 177.300 -0.038 0.000 1.239 21 P CA -0.229 62.723 63.100 -0.247 0.000 0.789 21 P CB 0.881 32.520 31.700 -0.101 0.000 0.933 22 F N 4.773 124.703 119.950 -0.033 0.000 2.436 22 F HA 0.532 5.059 4.527 -0.000 0.000 0.340 22 F C -0.818 174.996 175.800 0.022 0.000 1.113 22 F CA -0.574 57.434 58.000 0.012 0.000 1.022 22 F CB 1.215 40.251 39.000 0.061 0.000 1.128 22 F HN 0.253 nan 8.300 nan 0.000 0.466 23 V N 1.390 120.733 119.914 -0.952 0.000 3.114 23 V HA 0.602 4.722 4.120 -0.000 0.000 0.308 23 V C -0.527 175.017 176.094 -0.917 0.000 1.168 23 V CA -0.887 61.036 62.300 -0.629 0.000 1.015 23 V CB 1.282 32.949 31.823 -0.261 0.000 1.050 23 V HN 0.745 nan 8.190 nan 0.000 0.433 24 T N 3.551 117.871 114.554 -0.390 0.000 2.780 24 T HA 0.539 4.888 4.350 -0.000 0.000 0.294 24 T C 0.075 174.658 174.700 -0.196 0.000 0.949 24 T CA -0.094 61.870 62.100 -0.225 0.000 1.074 24 T CB 0.528 69.391 68.868 -0.009 0.000 0.910 24 T HN 0.593 nan 8.240 nan 0.000 0.501 25 L N 2.874 123.983 121.223 -0.189 0.000 2.490 25 L HA 0.326 4.666 4.340 -0.000 0.000 0.274 25 L C 1.576 178.375 176.870 -0.119 0.000 1.201 25 L CA 0.587 55.337 54.840 -0.151 0.000 0.869 25 L CB 0.177 42.149 42.059 -0.146 0.000 1.123 25 L HN 1.042 nan 8.230 nan 0.000 0.484 26 G N 1.742 110.485 108.800 -0.095 0.000 2.179 26 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 26 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 26 G C -0.091 174.767 174.900 -0.070 0.000 0.977 26 G CA 0.164 45.218 45.100 -0.077 0.000 0.641 26 G HN 0.686 nan 8.290 nan 0.000 0.533 27 D N 0.464 120.822 120.400 -0.070 0.000 2.280 27 D HA 0.551 5.191 4.640 -0.000 0.000 0.236 27 D C -0.698 175.581 176.300 -0.035 0.000 1.082 27 D CA -2.100 51.871 54.000 -0.049 0.000 0.834 27 D CB 1.671 42.445 40.800 -0.044 0.000 1.100 27 D HN 0.091 nan 8.370 nan 0.000 0.486 28 P HA 0.253 nan 4.420 nan 0.000 0.261 28 P C 0.133 177.424 177.300 -0.015 0.000 1.268 28 P CA -0.052 63.039 63.100 -0.016 0.000 0.833 28 P CB 0.794 32.490 31.700 -0.006 0.000 1.231 29 G N -0.056 108.732 108.800 -0.019 0.000 2.608 29 G HA2 0.320 4.279 3.960 -0.000 0.000 0.291 29 G HA3 0.320 4.279 3.960 -0.000 0.000 0.291 29 G C 0.103 174.992 174.900 -0.019 0.000 1.425 29 G CA -0.440 44.652 45.100 -0.014 0.000 0.787 29 G HN -0.057 nan 8.290 nan 0.000 0.484 30 I N -0.142 120.420 120.570 -0.014 0.000 2.163 30 I HA -0.030 4.139 4.170 -0.000 0.000 0.240 30 I C 1.889 177.998 176.117 -0.014 0.000 1.081 30 I CA 2.059 63.349 61.300 -0.017 0.000 1.353 30 I CB -0.825 37.169 38.000 -0.011 0.000 1.054 30 I HN 0.781 nan 8.210 nan 0.000 0.407 31 E N 0.422 120.617 120.200 -0.007 0.000 2.077 31 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 31 E C 2.164 178.761 176.600 -0.006 0.000 0.989 31 E CA 1.566 57.964 56.400 -0.004 0.000 0.800 31 E CB -0.215 29.485 29.700 -0.001 0.000 0.746 31 E HN 0.562 nan 8.360 nan 0.000 0.452 32 Q N 0.750 120.545 119.800 -0.008 0.000 2.119 32 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 32 Q C 2.180 178.171 176.000 -0.015 0.000 0.972 32 Q CA 1.680 57.478 55.803 -0.008 0.000 0.847 32 Q CB -0.224 28.510 28.738 -0.006 0.000 0.903 32 Q HN 0.118 nan 8.270 nan 0.000 0.433 33 S N -0.780 114.905 115.700 -0.024 0.000 2.368 33 S HA -0.101 4.368 4.470 -0.000 0.000 0.225 33 S C 1.785 176.364 174.600 -0.034 0.000 1.030 33 S CA 1.143 59.320 58.200 -0.038 0.000 0.999 33 S CB -0.310 62.858 63.200 -0.054 0.000 0.844 33 S HN 0.509 nan 8.310 nan 0.000 0.459 34 L N 0.753 121.963 121.223 -0.023 0.000 2.042 34 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 34 L C 2.667 179.538 176.870 0.001 0.000 1.076 34 L CA 1.564 56.398 54.840 -0.010 0.000 0.749 34 L CB -0.462 41.597 42.059 -0.001 0.000 0.893 34 L HN 0.320 nan 8.230 nan 0.000 0.432 35 K N 0.067 120.467 120.400 0.001 0.000 2.062 35 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 35 K C 2.074 178.674 176.600 0.001 0.000 1.051 35 K CA 1.098 57.390 56.287 0.007 0.000 0.941 35 K CB -0.153 32.351 32.500 0.007 0.000 0.719 35 K HN 0.190 nan 8.250 nan 0.000 0.440 36 I N 1.222 121.787 120.570 -0.008 0.000 2.208 36 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 36 I C 1.969 178.073 176.117 -0.022 0.000 1.097 36 I CA 0.940 62.234 61.300 -0.010 0.000 1.363 36 I CB -0.186 37.804 38.000 -0.017 0.000 1.051 36 I HN 0.102 nan 8.210 nan 0.000 0.413 37 I N 0.282 120.828 120.570 -0.041 0.000 2.252 37 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 37 I C 2.142 178.207 176.117 -0.087 0.000 1.102 37 I CA 1.506 62.762 61.300 -0.074 0.000 1.385 37 I CB -1.397 36.550 38.000 -0.089 0.000 1.064 37 I HN 0.229 nan 8.210 nan 0.000 0.414 38 D N 0.482 120.864 120.400 -0.030 0.000 2.117 38 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 38 D C 2.181 178.477 176.300 -0.007 0.000 0.987 38 D CA 1.573 55.576 54.000 0.005 0.000 0.829 38 D CB -0.210 40.646 40.800 0.094 0.000 0.961 38 D HN 0.269 nan 8.370 nan 0.000 0.460 39 T N 1.328 115.883 114.554 0.001 0.000 2.746 39 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 39 T C 1.900 176.604 174.700 0.006 0.000 1.039 39 T CA 0.388 62.495 62.100 0.011 0.000 1.142 39 T CB -0.162 68.718 68.868 0.020 0.000 0.866 39 T HN 0.005 nan 8.240 nan 0.000 0.444 40 L N 0.801 122.020 121.223 -0.006 0.000 2.012 40 L HA -0.010 4.329 4.340 -0.000 0.000 0.210 40 L C 2.338 179.195 176.870 -0.022 0.000 1.073 40 L CA 1.429 56.272 54.840 0.006 0.000 0.748 40 L CB -1.113 40.936 42.059 -0.017 0.000 0.891 40 L HN 0.323 nan 8.230 nan 0.000 0.431 41 I N -0.856 119.658 120.570 -0.093 0.000 2.252 41 I HA -0.287 3.882 4.170 -0.000 0.000 0.245 41 I C 2.203 178.290 176.117 -0.051 0.000 1.102 41 I CA 1.354 62.577 61.300 -0.129 0.000 1.385 41 I CB -0.299 37.501 38.000 -0.333 0.000 1.064 41 I HN 0.255 nan 8.210 nan 0.000 0.414 42 D N 1.151 121.538 120.400 -0.021 0.000 2.123 42 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 42 D C 2.065 178.371 176.300 0.009 0.000 0.992 42 D CA 1.453 55.461 54.000 0.012 0.000 0.833 42 D CB 0.035 40.850 40.800 0.024 0.000 0.954 42 D HN 0.298 nan 8.370 nan 0.000 0.455 43 A N -1.270 121.557 122.820 0.012 0.000 2.248 43 A HA 0.355 4.675 4.320 -0.000 0.000 0.210 43 A C 1.790 179.383 177.584 0.015 0.000 1.174 43 A CA 1.378 53.425 52.037 0.016 0.000 0.750 43 A CB -0.426 18.592 19.000 0.030 0.000 0.780 43 A HN 0.471 nan 8.150 nan 0.000 0.478 44 G N -2.605 106.206 108.800 0.018 0.000 2.192 44 G HA2 0.181 4.141 3.960 -0.000 0.000 0.193 44 G HA3 0.181 4.141 3.960 -0.000 0.000 0.193 44 G C 0.405 175.344 174.900 0.065 0.000 0.999 44 G CA 0.005 45.121 45.100 0.027 0.000 0.659 44 G HN 1.562 nan 8.290 nan 0.000 0.503 45 A N 0.684 123.547 122.820 0.071 0.000 2.566 45 A HA 0.426 4.745 4.320 -0.000 0.000 0.245 45 A C 1.186 178.753 177.584 -0.027 0.000 1.056 45 A CA 1.137 53.201 52.037 0.046 0.000 0.757 45 A CB 0.186 19.162 19.000 -0.039 0.000 0.979 45 A HN 0.275 nan 8.150 nan 0.000 0.508 46 D N 0.934 121.311 120.400 -0.038 0.000 2.323 46 D HA 0.309 4.949 4.640 -0.000 0.000 0.209 46 D C 0.665 176.876 176.300 -0.148 0.000 0.973 46 D CA 1.650 55.602 54.000 -0.081 0.000 0.874 46 D CB 0.288 41.046 40.800 -0.070 0.000 0.930 46 D HN 0.786 nan 8.370 nan 0.000 0.521 47 A N -0.107 122.617 122.820 -0.161 0.000 2.566 47 A HA 0.596 4.916 4.320 -0.000 0.000 0.290 47 A C -1.836 175.653 177.584 -0.157 0.000 1.071 47 A CA -0.650 51.282 52.037 -0.176 0.000 0.658 47 A CB 0.760 19.655 19.000 -0.175 0.000 1.285 47 A HN 0.030 nan 8.150 nan 0.000 0.427 48 L N 0.419 121.568 121.223 -0.123 0.000 2.362 48 L HA 0.724 5.064 4.340 -0.000 0.000 0.271 48 L C -0.561 176.292 176.870 -0.028 0.000 1.002 48 L CA -0.673 54.103 54.840 -0.105 0.000 0.818 48 L CB 2.130 44.115 42.059 -0.123 0.000 1.298 48 L HN 0.839 nan 8.230 nan 0.000 0.420 49 E N 2.874 123.068 120.200 -0.010 0.000 2.145 49 E HA 0.546 4.896 4.350 -0.000 0.000 0.262 49 E C -1.676 174.899 176.600 -0.041 0.000 0.883 49 E CA -0.421 56.044 56.400 0.109 0.000 0.748 49 E CB 1.085 30.953 29.700 0.281 0.000 1.140 49 E HN 0.188 nan 8.360 nan 0.000 0.417 50 L N 3.360 124.549 121.223 -0.058 0.000 2.362 50 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 50 L C 0.451 177.244 176.870 -0.128 0.000 0.998 50 L CA -0.678 54.014 54.840 -0.247 0.000 0.820 50 L CB 1.741 43.693 42.059 -0.178 0.000 1.270 50 L HN 0.644 nan 8.230 nan 0.000 0.415 51 G N 2.569 111.216 108.800 -0.255 0.000 2.356 51 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 51 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 51 G C -0.845 174.071 174.900 0.027 0.000 1.145 51 G CA -0.290 44.873 45.100 0.104 0.000 0.850 51 G HN 0.318 nan 8.290 nan 0.000 0.487 52 V N 4.482 124.445 119.914 0.083 0.000 2.394 52 V HA 0.246 4.366 4.120 -0.000 0.000 0.282 52 V C -1.869 174.291 176.094 0.110 0.000 1.031 52 V CA -1.493 60.834 62.300 0.047 0.000 0.881 52 V CB 1.858 33.719 31.823 0.063 0.000 0.982 52 V HN 0.601 nan 8.190 nan 0.000 0.451 53 P HA 0.035 nan 4.420 nan 0.000 0.260 53 P C -1.005 176.417 177.300 0.204 0.000 1.185 53 P CA 0.485 63.505 63.100 -0.133 0.000 0.763 53 P CB -0.021 31.293 31.700 -0.643 0.000 0.776 54 F N 2.425 122.482 119.950 0.179 0.000 2.593 54 F HA 0.362 4.888 4.527 -0.000 0.000 0.320 54 F C 1.353 177.360 175.800 0.345 0.000 1.060 54 F CA -0.874 57.300 58.000 0.289 0.000 0.940 54 F CB 1.549 40.634 39.000 0.142 0.000 1.268 54 F HN 0.255 nan 8.300 nan 0.000 0.475 55 S N 0.475 115.874 115.700 -0.503 0.000 2.428 55 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 55 S C -0.110 174.104 174.600 -0.644 0.000 1.014 55 S CA 1.124 58.990 58.200 -0.556 0.000 0.957 55 S CB -0.406 62.406 63.200 -0.648 0.000 0.784 55 S HN 0.631 nan 8.310 nan 0.000 0.499 56 D N 2.369 122.100 120.400 -1.115 0.000 2.443 56 D HA 0.305 4.944 4.640 -0.000 0.000 0.281 56 D C -2.923 173.156 176.300 -0.370 0.000 1.210 56 D CA -1.247 52.421 54.000 -0.553 0.000 0.875 56 D CB 1.439 41.962 40.800 -0.462 0.000 1.125 56 D HN 0.207 nan 8.370 nan 0.000 0.503 57 P HA 0.039 nan 4.420 nan 0.000 0.244 57 P C 0.738 177.936 177.300 -0.170 0.000 1.769 57 P CA -0.414 62.443 63.100 -0.405 0.000 1.102 57 P CB 0.175 31.853 31.700 -0.037 0.000 1.937 58 L N -0.119 121.007 121.223 -0.162 0.000 2.465 58 L HA 0.222 4.561 4.340 -0.000 0.000 0.224 58 L C 1.638 178.608 176.870 0.166 0.000 1.145 58 L CA 1.308 56.176 54.840 0.047 0.000 0.834 58 L CB -1.429 40.669 42.059 0.065 0.000 0.944 58 L HN 0.126 nan 8.230 nan 0.000 0.451 59 A N -1.474 121.548 122.820 0.336 0.000 2.460 59 A HA 0.269 4.589 4.320 -0.000 0.000 0.258 59 A C 0.047 177.741 177.584 0.182 0.000 1.300 59 A CA -0.319 51.878 52.037 0.267 0.000 0.913 59 A CB -0.424 18.738 19.000 0.270 0.000 1.031 59 A HN 0.371 nan 8.150 nan 0.000 0.512 60 D N 0.232 120.712 120.400 0.133 0.000 2.375 60 D HA 0.438 5.077 4.640 -0.000 0.000 0.247 60 D C 0.539 176.825 176.300 -0.023 0.000 1.061 60 D CA 0.057 54.072 54.000 0.025 0.000 0.834 60 D CB 1.929 42.782 40.800 0.088 0.000 1.247 60 D HN 0.227 nan 8.370 nan 0.000 0.489 61 G N 1.911 110.658 108.800 -0.089 0.000 2.683 61 G HA2 0.138 4.098 3.960 -0.000 0.000 0.260 61 G HA3 0.138 4.098 3.960 -0.000 0.000 0.260 61 G C -1.531 173.346 174.900 -0.037 0.000 1.238 61 G CA -0.699 44.358 45.100 -0.072 0.000 0.934 61 G HN 0.235 nan 8.290 nan 0.000 0.534 62 P HA -0.078 nan 4.420 nan 0.000 0.215 62 P C 2.048 179.346 177.300 -0.005 0.000 1.153 62 P CA 1.753 64.845 63.100 -0.012 0.000 0.853 62 P CB -0.108 31.584 31.700 -0.013 0.000 0.788 63 T N 0.323 114.870 114.554 -0.012 0.000 2.635 63 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 63 T C 1.822 176.539 174.700 0.029 0.000 1.040 63 T CA 1.395 63.497 62.100 0.003 0.000 1.156 63 T CB -0.957 67.909 68.868 -0.003 0.000 0.863 63 T HN 0.104 nan 8.240 nan 0.000 0.430 64 I N 0.826 121.413 120.570 0.029 0.000 2.546 64 I HA -0.143 4.027 4.170 -0.000 0.000 0.255 64 I C 2.714 178.877 176.117 0.077 0.000 1.163 64 I CA 1.018 62.365 61.300 0.078 0.000 1.457 64 I CB -0.444 37.594 38.000 0.062 0.000 1.092 64 I HN 0.311 nan 8.210 nan 0.000 0.434 65 Q N 0.884 120.711 119.800 0.045 0.000 2.096 65 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 65 Q C 1.840 177.872 176.000 0.054 0.000 0.982 65 Q CA 1.947 57.778 55.803 0.046 0.000 0.850 65 Q CB -0.275 28.476 28.738 0.021 0.000 0.901 65 Q HN 0.582 nan 8.270 nan 0.000 0.422 66 N N -0.029 118.696 118.700 0.041 0.000 2.244 66 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 66 N C 1.615 177.151 175.510 0.044 0.000 1.016 66 N CA 0.795 53.868 53.050 0.039 0.000 0.866 66 N CB -0.063 38.439 38.487 0.024 0.000 0.980 66 N HN 0.219 nan 8.380 nan 0.000 0.430 67 A N 1.045 123.897 122.820 0.053 0.000 1.968 67 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 67 A C 1.909 179.509 177.584 0.026 0.000 1.169 67 A CA 0.966 53.031 52.037 0.047 0.000 0.638 67 A CB -0.324 18.723 19.000 0.078 0.000 0.812 67 A HN 0.275 nan 8.150 nan 0.000 0.446 68 N N -0.131 118.600 118.700 0.052 0.000 2.120 68 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 68 N C 1.476 177.005 175.510 0.032 0.000 1.024 68 N CA 1.317 54.373 53.050 0.011 0.000 0.852 68 N CB -0.221 38.332 38.487 0.109 0.000 1.003 68 N HN 0.255 nan 8.380 nan 0.000 0.424 69 L N 1.914 123.212 121.223 0.125 0.000 2.046 69 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 69 L C 2.384 179.325 176.870 0.118 0.000 1.077 69 L CA 1.276 56.225 54.840 0.181 0.000 0.747 69 L CB -0.933 41.194 42.059 0.115 0.000 0.896 69 L HN 0.084 nan 8.230 nan 0.000 0.432 70 R N -0.907 119.624 120.500 0.052 0.000 2.083 70 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 70 R C 2.216 178.517 176.300 0.001 0.000 1.137 70 R CA 1.481 57.598 56.100 0.027 0.000 0.951 70 R CB -0.549 29.758 30.300 0.011 0.000 0.851 70 R HN 0.393 nan 8.270 nan 0.000 0.434 71 A N 0.784 123.563 122.820 -0.068 0.000 1.883 71 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 71 A C 1.933 179.432 177.584 -0.142 0.000 1.186 71 A CA 1.431 53.376 52.037 -0.154 0.000 0.624 71 A CB -0.693 18.154 19.000 -0.255 0.000 0.822 71 A HN 0.220 nan 8.150 nan 0.000 0.444 72 F N 0.176 120.140 119.950 0.024 0.000 2.216 72 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 72 F C 2.768 178.575 175.800 0.013 0.000 1.085 72 F CA 0.600 58.612 58.000 0.019 0.000 1.326 72 F CB -0.737 38.268 39.000 0.009 0.000 1.027 72 F HN 0.259 nan 8.300 nan 0.000 0.497 73 A N -0.064 122.865 122.820 0.182 0.000 1.978 73 A HA -0.076 4.243 4.320 -0.000 0.000 0.220 73 A C 2.337 179.966 177.584 0.075 0.000 1.170 73 A CA 1.721 53.821 52.037 0.104 0.000 0.636 73 A CB -1.159 17.882 19.000 0.068 0.000 0.810 73 A HN 0.283 nan 8.150 nan 0.000 0.448 74 A N -1.950 120.904 122.820 0.057 0.000 2.208 74 A HA 0.401 4.721 4.320 -0.000 0.000 0.209 74 A C 1.789 179.403 177.584 0.049 0.000 1.161 74 A CA 1.233 53.291 52.037 0.035 0.000 0.782 74 A CB -0.866 18.139 19.000 0.008 0.000 0.816 74 A HN 1.937 nan 8.150 nan 0.000 0.477 75 G N -1.148 107.705 108.800 0.088 0.000 2.149 75 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.235 75 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.235 75 G C 0.082 175.038 174.900 0.093 0.000 1.018 75 G CA 0.075 45.239 45.100 0.106 0.000 0.728 75 G HN 0.763 nan 8.290 nan 0.000 0.508 76 V N 1.533 121.477 119.914 0.049 0.000 2.614 76 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 76 V C 1.084 177.214 176.094 0.060 0.000 1.049 76 V CA 0.688 62.994 62.300 0.009 0.000 1.038 76 V CB 1.189 32.963 31.823 -0.081 0.000 0.980 76 V HN 0.864 nan 8.190 nan 0.000 0.481 77 T N 2.260 116.870 114.554 0.093 0.000 2.926 77 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 77 T C -2.138 172.657 174.700 0.159 0.000 1.054 77 T CA -2.108 60.085 62.100 0.155 0.000 1.015 77 T CB 2.185 71.143 68.868 0.151 0.000 1.167 77 T HN 0.309 nan 8.240 nan 0.000 0.526 78 P HA -0.102 nan 4.420 nan 0.000 0.215 78 P C 1.773 179.323 177.300 0.417 0.000 1.157 78 P CA 2.007 65.307 63.100 0.332 0.000 0.874 78 P CB -0.342 31.579 31.700 0.369 0.000 0.790 79 A N -0.443 122.543 122.820 0.275 0.000 1.903 79 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 79 A C 2.257 179.971 177.584 0.216 0.000 1.191 79 A CA 2.211 54.381 52.037 0.222 0.000 0.638 79 A CB -1.555 17.510 19.000 0.108 0.000 0.823 79 A HN 0.233 nan 8.150 nan 0.000 0.451 80 Q N -1.232 118.654 119.800 0.143 0.000 2.124 80 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 80 Q C 2.327 178.366 176.000 0.064 0.000 0.977 80 Q CA 1.552 57.407 55.803 0.087 0.000 0.850 80 Q CB -0.520 28.251 28.738 0.056 0.000 0.901 80 Q HN 0.777 nan 8.270 nan 0.000 0.429 81 C N 0.012 119.341 119.300 0.049 0.000 2.393 81 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 81 C C 2.294 177.191 174.990 -0.154 0.000 1.215 81 C CA 0.857 59.826 59.018 -0.082 0.000 1.743 81 C CB -1.151 26.499 27.740 -0.150 0.000 2.044 81 C HN 0.473 nan 8.230 nan 0.000 0.464 82 F N 1.054 120.995 119.950 -0.015 0.000 2.216 82 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 82 F C 2.419 178.200 175.800 -0.033 0.000 1.085 82 F CA 1.692 59.669 58.000 -0.039 0.000 1.326 82 F CB -0.599 38.365 39.000 -0.061 0.000 1.027 82 F HN 0.390 nan 8.300 nan 0.000 0.497 83 E N -0.107 120.175 120.200 0.137 0.000 2.072 83 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 83 E C 2.239 178.855 176.600 0.025 0.000 0.982 83 E CA 1.210 57.651 56.400 0.069 0.000 0.803 83 E CB -0.244 29.488 29.700 0.054 0.000 0.755 83 E HN 0.418 nan 8.360 nan 0.000 0.453 84 M N 0.359 119.960 119.600 0.001 0.000 2.080 84 M HA -0.206 4.273 4.480 -0.000 0.000 0.260 84 M C 2.126 178.406 176.300 -0.033 0.000 1.068 84 M CA 1.123 56.410 55.300 -0.023 0.000 1.109 84 M CB -0.169 32.402 32.600 -0.049 0.000 1.342 84 M HN 0.127 nan 8.290 nan 0.000 0.405 85 L N 0.070 121.255 121.223 -0.064 0.000 2.042 85 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 85 L C 2.684 179.540 176.870 -0.024 0.000 1.076 85 L CA 2.145 56.940 54.840 -0.075 0.000 0.749 85 L CB -1.533 40.433 42.059 -0.155 0.000 0.893 85 L HN 0.271 nan 8.230 nan 0.000 0.432 86 A N -1.370 121.451 122.820 0.002 0.000 2.014 86 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 86 A C 2.260 179.847 177.584 0.004 0.000 1.163 86 A CA 0.923 52.967 52.037 0.010 0.000 0.652 86 A CB -0.403 18.611 19.000 0.023 0.000 0.808 86 A HN 0.400 nan 8.150 nan 0.000 0.449 87 L N -0.681 120.544 121.223 0.003 0.000 2.109 87 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 87 L C 2.366 179.244 176.870 0.014 0.000 1.086 87 L CA 0.972 55.812 54.840 0.002 0.000 0.760 87 L CB -0.579 41.481 42.059 0.002 0.000 0.910 87 L HN 0.363 nan 8.230 nan 0.000 0.437 88 I N -0.101 120.487 120.570 0.029 0.000 2.202 88 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 88 I C 2.822 179.002 176.117 0.104 0.000 1.091 88 I CA 0.974 62.330 61.300 0.093 0.000 1.368 88 I CB -0.279 37.744 38.000 0.039 0.000 1.058 88 I HN 0.219 nan 8.210 nan 0.000 0.410 89 R N 1.546 122.068 120.500 0.037 0.000 2.075 89 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 89 R C 2.053 178.352 176.300 -0.001 0.000 1.126 89 R CA 1.774 57.887 56.100 0.022 0.000 0.963 89 R CB -0.542 29.759 30.300 0.003 0.000 0.858 89 R HN 0.390 nan 8.270 nan 0.000 0.435 90 E N 0.211 120.401 120.200 -0.017 0.000 2.118 90 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 90 E C 1.424 177.967 176.600 -0.095 0.000 0.992 90 E CA 1.517 57.892 56.400 -0.042 0.000 0.804 90 E CB 0.091 29.772 29.700 -0.033 0.000 0.741 90 E HN 0.373 nan 8.360 nan 0.000 0.458 91 K N -0.855 119.456 120.400 -0.148 0.000 2.167 91 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 91 K C 0.182 176.436 176.600 -0.578 0.000 1.052 91 K CA 0.693 56.755 56.287 -0.375 0.000 0.956 91 K CB 0.168 32.375 32.500 -0.488 0.000 0.735 91 K HN 0.251 nan 8.250 nan 0.000 0.451 92 H N 0.308 119.357 119.070 -0.035 0.000 2.854 92 H HA 0.128 4.684 4.556 -0.000 0.000 0.275 92 H C -2.135 173.165 175.328 -0.047 0.000 1.198 92 H CA -1.762 54.262 56.048 -0.041 0.000 1.489 92 H CB 1.449 31.183 29.762 -0.048 0.000 1.519 92 H HN 0.003 nan 8.280 nan 0.000 0.503 93 P HA -0.116 nan 4.420 nan 0.000 0.221 93 P C 1.235 178.528 177.300 -0.011 0.000 1.150 93 P CA 1.260 64.357 63.100 -0.005 0.000 0.800 93 P CB 0.318 32.007 31.700 -0.019 0.000 0.787 94 T N -4.519 110.029 114.554 -0.011 0.000 3.003 94 T HA 0.233 4.583 4.350 -0.000 0.000 0.261 94 T C 0.706 175.357 174.700 -0.081 0.000 1.003 94 T CA -0.409 61.665 62.100 -0.044 0.000 0.917 94 T CB -0.560 68.285 68.868 -0.038 0.000 1.084 94 T HN -0.045 nan 8.240 nan 0.000 0.522 95 I N 3.585 124.114 120.570 -0.068 0.000 2.496 95 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 95 I C -2.628 173.373 176.117 -0.192 0.000 1.080 95 I CA -2.617 58.604 61.300 -0.132 0.000 1.404 95 I CB 1.263 39.193 38.000 -0.116 0.000 1.403 95 I HN -0.047 nan 8.210 nan 0.000 0.539 96 P HA 0.284 nan 4.420 nan 0.000 0.276 96 P C -1.112 176.011 177.300 -0.295 0.000 1.230 96 P CA 0.150 62.952 63.100 -0.497 0.000 0.776 96 P CB 0.492 31.560 31.700 -1.054 0.000 0.888 97 I N 2.540 123.000 120.570 -0.184 0.000 2.418 97 I HA 0.540 4.709 4.170 -0.000 0.000 0.287 97 I C 0.617 176.782 176.117 0.079 0.000 1.008 97 I CA -0.319 60.950 61.300 -0.052 0.000 1.104 97 I CB 2.121 40.088 38.000 -0.055 0.000 1.264 97 I HN 0.344 nan 8.210 nan 0.000 0.438 98 G N 6.592 115.484 108.800 0.154 0.000 2.448 98 G HA2 0.758 4.717 3.960 -0.000 0.000 0.324 98 G HA3 0.758 4.717 3.960 -0.000 0.000 0.324 98 G C -1.006 173.982 174.900 0.148 0.000 1.203 98 G CA -0.577 44.669 45.100 0.244 0.000 0.954 98 G HN 0.384 nan 8.290 nan 0.000 0.480 99 L N 1.683 122.983 121.223 0.128 0.000 2.334 99 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 99 L C -0.385 176.544 176.870 0.099 0.000 1.036 99 L CA -1.053 53.838 54.840 0.086 0.000 0.807 99 L CB 1.969 44.074 42.059 0.077 0.000 1.231 99 L HN 0.184 nan 8.230 nan 0.000 0.438 100 L N 4.299 125.590 121.223 0.113 0.000 2.276 100 L HA 0.485 4.824 4.340 -0.000 0.000 0.286 100 L C -0.716 176.135 176.870 -0.032 0.000 1.024 100 L CA -0.093 54.782 54.840 0.058 0.000 0.826 100 L CB 1.276 43.456 42.059 0.202 0.000 1.211 100 L HN 0.612 nan 8.230 nan 0.000 0.422 101 M N 4.370 123.868 119.600 -0.170 0.000 2.716 101 M HA 0.421 4.901 4.480 -0.000 0.000 0.307 101 M C -0.976 175.047 176.300 -0.462 0.000 1.223 101 M CA -0.587 54.589 55.300 -0.207 0.000 0.871 101 M CB 1.855 34.323 32.600 -0.220 0.000 1.739 101 M HN 0.320 nan 8.290 nan 0.000 0.475 102 Y N -0.779 119.320 120.300 -0.335 0.000 2.419 102 Y HA 0.515 5.065 4.550 -0.000 0.000 0.328 102 Y C 1.269 176.896 175.900 -0.456 0.000 1.162 102 Y CA -0.154 57.678 58.100 -0.447 0.000 1.174 102 Y CB 1.442 39.418 38.460 -0.807 0.000 1.228 102 Y HN 0.848 nan 8.280 nan 0.000 0.473 103 A N 1.556 124.251 122.820 -0.208 0.000 1.883 103 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 103 A C 1.941 179.490 177.584 -0.059 0.000 1.186 103 A CA 2.357 54.306 52.037 -0.147 0.000 0.624 103 A CB -0.777 18.146 19.000 -0.128 0.000 0.822 103 A HN 0.922 nan 8.150 nan 0.000 0.444 104 N N -0.583 118.059 118.700 -0.096 0.000 2.137 104 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 104 N C 1.386 176.926 175.510 0.049 0.000 1.017 104 N CA 1.319 54.401 53.050 0.054 0.000 0.859 104 N CB -0.286 38.303 38.487 0.171 0.000 1.002 104 N HN 0.268 nan 8.380 nan 0.000 0.428 105 L N -0.245 120.906 121.223 -0.119 0.000 2.141 105 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 105 L C 2.078 178.820 176.870 -0.214 0.000 1.094 105 L CA 0.893 55.689 54.840 -0.074 0.000 0.763 105 L CB -0.820 41.186 42.059 -0.088 0.000 0.908 105 L HN 0.089 nan 8.230 nan 0.000 0.437 106 V N -1.609 118.091 119.914 -0.356 0.000 2.488 106 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 106 V C 2.195 178.236 176.094 -0.088 0.000 1.046 106 V CA 1.228 63.161 62.300 -0.610 0.000 1.053 106 V CB -0.525 31.038 31.823 -0.433 0.000 0.679 106 V HN 0.334 nan 8.190 nan 0.000 0.458 107 F N 1.658 121.584 119.950 -0.040 0.000 2.206 107 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 107 F C 2.206 178.010 175.800 0.008 0.000 1.090 107 F CA 1.530 59.534 58.000 0.007 0.000 1.323 107 F CB -0.409 38.634 39.000 0.073 0.000 1.028 107 F HN 0.219 nan 8.300 nan 0.000 0.492 108 N N 1.037 119.796 118.700 0.099 0.000 2.100 108 N HA -0.312 4.427 4.740 -0.000 0.000 0.199 108 N C 0.691 176.149 175.510 -0.087 0.000 1.017 108 N CA 2.376 55.457 53.050 0.051 0.000 0.890 108 N CB -0.584 37.964 38.487 0.101 0.000 1.080 108 N HN 0.229 nan 8.380 nan 0.000 0.525 109 N N 0.227 118.885 118.700 -0.069 0.000 2.327 109 N HA 0.278 5.018 4.740 -0.000 0.000 0.231 109 N C -0.394 175.036 175.510 -0.134 0.000 1.130 109 N CA 0.777 53.773 53.050 -0.090 0.000 0.845 109 N CB 0.311 38.771 38.487 -0.044 0.000 1.073 109 N HN 0.503 nan 8.380 nan 0.000 0.496 110 G N 0.514 109.171 108.800 -0.239 0.000 3.355 110 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 110 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 110 G C 0.670 175.511 174.900 -0.099 0.000 1.097 110 G CA -0.790 44.186 45.100 -0.206 0.000 0.881 110 G HN 0.161 nan 8.290 nan 0.000 0.550 111 I N 1.110 121.613 120.570 -0.112 0.000 2.142 111 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 111 I C 2.453 178.702 176.117 0.220 0.000 1.078 111 I CA 2.054 63.374 61.300 0.033 0.000 1.343 111 I CB -0.164 37.761 38.000 -0.125 0.000 1.046 111 I HN 0.739 nan 8.210 nan 0.000 0.405 112 D N 0.555 121.029 120.400 0.123 0.000 2.144 112 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 112 D C 2.136 178.469 176.300 0.055 0.000 0.984 112 D CA 1.305 55.410 54.000 0.175 0.000 0.834 112 D CB 0.098 40.984 40.800 0.143 0.000 0.955 112 D HN 0.345 nan 8.370 nan 0.000 0.465 113 A N -0.541 122.283 122.820 0.007 0.000 1.969 113 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 113 A C 1.952 179.478 177.584 -0.096 0.000 1.169 113 A CA 0.735 52.728 52.037 -0.073 0.000 0.635 113 A CB -0.904 18.054 19.000 -0.070 0.000 0.810 113 A HN 0.450 nan 8.150 nan 0.000 0.445 114 F N -0.630 119.236 119.950 -0.140 0.000 2.146 114 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 114 F C 1.933 177.603 175.800 -0.218 0.000 1.096 114 F CA 1.496 59.377 58.000 -0.197 0.000 1.275 114 F CB -0.322 38.552 39.000 -0.210 0.000 1.008 114 F HN 0.284 nan 8.300 nan 0.000 0.480 115 Y N 0.090 120.382 120.300 -0.014 0.000 2.373 115 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 115 Y C 2.516 178.153 175.900 -0.438 0.000 1.129 115 Y CA 0.857 58.878 58.100 -0.132 0.000 1.226 115 Y CB -0.991 37.519 38.460 0.083 0.000 1.000 115 Y HN 0.173 nan 8.280 nan 0.000 0.549 116 A N 0.252 122.733 122.820 -0.566 0.000 1.898 116 A HA -0.216 4.103 4.320 -0.000 0.000 0.216 116 A C 2.180 179.597 177.584 -0.277 0.000 1.181 116 A CA 1.815 53.497 52.037 -0.591 0.000 0.620 116 A CB -0.529 18.205 19.000 -0.444 0.000 0.819 116 A HN 0.338 nan 8.150 nan 0.000 0.442 117 R N -0.336 119.976 120.500 -0.313 0.000 2.096 117 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 117 R C 1.954 178.155 176.300 -0.166 0.000 1.127 117 R CA 2.012 57.933 56.100 -0.299 0.000 0.968 117 R CB -1.292 28.680 30.300 -0.547 0.000 0.861 117 R HN 0.547 nan 8.270 nan 0.000 0.440 118 C N 0.240 119.408 119.300 -0.220 0.000 2.429 118 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 118 C C 2.488 177.475 174.990 -0.006 0.000 1.262 118 C CA 1.157 60.121 59.018 -0.090 0.000 1.733 118 C CB -0.827 26.841 27.740 -0.120 0.000 2.010 118 C HN 0.662 nan 8.230 nan 0.000 0.483 119 E N 0.914 121.116 120.200 0.004 0.000 2.072 119 E HA -0.288 4.062 4.350 -0.000 0.000 0.191 119 E C 2.289 178.906 176.600 0.030 0.000 0.985 119 E CA 1.510 57.941 56.400 0.053 0.000 0.801 119 E CB -0.273 29.492 29.700 0.109 0.000 0.750 119 E HN 0.837 nan 8.360 nan 0.000 0.452 120 Q N -0.047 119.754 119.800 0.002 0.000 2.167 120 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 120 Q C 1.910 177.916 176.000 0.011 0.000 0.970 120 Q CA 1.469 57.273 55.803 0.001 0.000 0.855 120 Q CB -0.022 28.702 28.738 -0.023 0.000 0.911 120 Q HN 0.182 nan 8.270 nan 0.000 0.438 121 V N 0.175 120.103 119.914 0.023 0.000 3.406 121 V HA 0.183 4.303 4.120 -0.000 0.000 0.263 121 V C 1.189 177.293 176.094 0.017 0.000 1.172 121 V CA 1.140 63.460 62.300 0.034 0.000 1.140 121 V CB 0.247 32.123 31.823 0.088 0.000 0.784 121 V HN 0.754 nan 8.190 nan 0.000 0.467 122 G N -0.137 108.672 108.800 0.016 0.000 2.131 122 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.223 122 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.223 122 G C 0.156 175.060 174.900 0.007 0.000 0.990 122 G CA 0.117 45.224 45.100 0.010 0.000 0.671 122 G HN 0.343 nan 8.290 nan 0.000 0.521 123 V N 0.747 120.670 119.914 0.014 0.000 2.811 123 V HA 0.266 4.386 4.120 -0.000 0.000 0.302 123 V C 1.163 177.298 176.094 0.068 0.000 1.063 123 V CA 0.778 63.093 62.300 0.024 0.000 1.088 123 V CB 1.362 33.192 31.823 0.012 0.000 0.982 123 V HN 0.336 nan 8.190 nan 0.000 0.485 124 D N 0.916 121.373 120.400 0.096 0.000 2.422 124 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 124 D C 0.656 177.146 176.300 0.316 0.000 1.047 124 D CA 0.747 54.845 54.000 0.164 0.000 0.885 124 D CB 0.959 41.773 40.800 0.024 0.000 1.035 124 D HN 0.662 nan 8.370 nan 0.000 0.502 125 S N -0.348 115.551 115.700 0.331 0.000 2.607 125 S HA 0.642 5.112 4.470 -0.000 0.000 0.273 125 S C -1.038 173.686 174.600 0.206 0.000 1.148 125 S CA -0.708 57.654 58.200 0.271 0.000 0.833 125 S CB 2.608 65.960 63.200 0.254 0.000 1.130 125 S HN -0.161 nan 8.310 nan 0.000 0.470 126 V N 1.473 121.480 119.914 0.154 0.000 2.808 126 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 126 V C -1.101 174.980 176.094 -0.021 0.000 1.099 126 V CA -0.641 61.741 62.300 0.137 0.000 0.920 126 V CB 1.735 33.736 31.823 0.296 0.000 1.014 126 V HN 0.942 nan 8.190 nan 0.000 0.425 127 L N 4.898 126.070 121.223 -0.086 0.000 2.325 127 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 127 L C -0.983 175.742 176.870 -0.242 0.000 1.004 127 L CA -0.606 54.097 54.840 -0.228 0.000 0.823 127 L CB 1.797 43.720 42.059 -0.227 0.000 1.236 127 L HN 0.512 nan 8.230 nan 0.000 0.415 128 V N 5.440 125.174 119.914 -0.301 0.000 2.318 128 V HA 0.265 4.385 4.120 -0.000 0.000 0.271 128 V C 1.118 176.982 176.094 -0.382 0.000 1.030 128 V CA 0.055 62.139 62.300 -0.358 0.000 0.844 128 V CB 0.887 32.460 31.823 -0.417 0.000 1.015 128 V HN 0.985 nan 8.190 nan 0.000 0.460 129 A N 3.953 126.486 122.820 -0.477 0.000 1.972 129 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 129 A C 1.392 178.822 177.584 -0.256 0.000 1.169 129 A CA 1.745 53.524 52.037 -0.430 0.000 0.635 129 A CB -0.202 18.383 19.000 -0.691 0.000 0.810 129 A HN 0.888 nan 8.150 nan 0.000 0.446 130 D N -0.977 119.299 120.400 -0.207 0.000 2.525 130 D HA 0.270 4.910 4.640 -0.000 0.000 0.229 130 D C -0.423 175.791 176.300 -0.143 0.000 1.202 130 D CA -0.196 53.752 54.000 -0.088 0.000 0.828 130 D CB -0.164 40.656 40.800 0.033 0.000 1.008 130 D HN 0.050 nan 8.370 nan 0.000 0.493 131 V N 2.990 122.772 119.914 -0.220 0.000 2.313 131 V HA 0.314 4.433 4.120 -0.000 0.000 0.278 131 V C -1.968 174.071 176.094 -0.092 0.000 1.017 131 V CA -1.356 60.796 62.300 -0.246 0.000 0.823 131 V CB 1.718 33.196 31.823 -0.576 0.000 1.010 131 V HN 0.112 nan 8.190 nan 0.000 0.443 132 P HA 0.185 nan 4.420 nan 0.000 0.274 132 P C 1.143 178.463 177.300 0.032 0.000 1.256 132 P CA -0.130 62.975 63.100 0.008 0.000 0.795 132 P CB 1.710 33.405 31.700 -0.008 0.000 1.038 133 V N 0.905 120.814 119.914 -0.009 0.000 2.392 133 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 133 V C 2.323 178.395 176.094 -0.037 0.000 1.059 133 V CA 2.188 64.406 62.300 -0.137 0.000 1.051 133 V CB -1.181 30.499 31.823 -0.238 0.000 0.658 133 V HN 0.549 nan 8.190 nan 0.000 0.455 134 E N -0.184 120.009 120.200 -0.012 0.000 2.209 134 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 134 E C 1.893 178.505 176.600 0.020 0.000 0.993 134 E CA 1.045 57.450 56.400 0.007 0.000 0.819 134 E CB -0.093 29.609 29.700 0.003 0.000 0.745 134 E HN 0.559 nan 8.360 nan 0.000 0.477 135 E N -0.656 119.563 120.200 0.032 0.000 2.501 135 E HA 0.088 4.437 4.350 -0.000 0.000 0.200 135 E C 0.906 177.595 176.600 0.148 0.000 1.016 135 E CA 0.227 56.670 56.400 0.072 0.000 0.921 135 E CB 0.674 30.404 29.700 0.051 0.000 1.034 135 E HN 0.220 nan 8.360 nan 0.000 0.468 136 S N -0.455 115.318 115.700 0.122 0.000 2.593 136 S HA 0.177 4.647 4.470 -0.000 0.000 0.217 136 S C 2.009 176.747 174.600 0.231 0.000 0.966 136 S CA 0.421 58.772 58.200 0.251 0.000 0.914 136 S CB 0.292 63.681 63.200 0.315 0.000 0.776 136 S HN 0.170 nan 8.310 nan 0.000 0.523 137 A N 3.654 126.517 122.820 0.072 0.000 1.869 137 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 137 A C 0.127 177.724 177.584 0.022 0.000 1.203 137 A CA 1.945 53.967 52.037 -0.024 0.000 0.638 137 A CB -1.987 16.984 19.000 -0.048 0.000 0.831 137 A HN 0.569 nan 8.150 nan 0.000 0.450 138 P HA -0.106 nan 4.420 nan 0.000 0.218 138 P C 1.055 178.270 177.300 -0.142 0.000 1.149 138 P CA 1.063 64.112 63.100 -0.086 0.000 0.817 138 P CB -0.220 31.371 31.700 -0.181 0.000 0.785 139 F N 0.824 120.804 119.950 0.051 0.000 2.128 139 F HA -0.062 4.465 4.527 -0.000 0.000 0.295 139 F C 2.681 178.403 175.800 -0.130 0.000 1.100 139 F CA 1.180 59.213 58.000 0.056 0.000 1.260 139 F CB -0.995 38.090 39.000 0.142 0.000 1.009 139 F HN -0.144 nan 8.300 nan 0.000 0.476 140 R N 0.601 121.185 120.500 0.141 0.000 2.115 140 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 140 R C 1.757 178.008 176.300 -0.082 0.000 1.111 140 R CA 1.423 57.539 56.100 0.026 0.000 0.976 140 R CB -0.925 29.459 30.300 0.139 0.000 0.870 140 R HN 0.330 nan 8.270 nan 0.000 0.445 141 Q N 1.001 120.751 119.800 -0.082 0.000 2.079 141 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 141 Q C 2.373 178.299 176.000 -0.123 0.000 0.974 141 Q CA 1.804 57.551 55.803 -0.093 0.000 0.840 141 Q CB -0.143 28.550 28.738 -0.075 0.000 0.898 141 Q HN 0.532 nan 8.270 nan 0.000 0.430 142 A N 1.005 123.730 122.820 -0.159 0.000 1.898 142 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 142 A C 2.286 179.727 177.584 -0.238 0.000 1.181 142 A CA 1.499 53.470 52.037 -0.112 0.000 0.620 142 A CB -0.826 18.159 19.000 -0.025 0.000 0.819 142 A HN 0.393 nan 8.150 nan 0.000 0.442 143 A N -0.022 122.393 122.820 -0.675 0.000 1.883 143 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 143 A C 2.151 179.667 177.584 -0.113 0.000 1.186 143 A CA 1.606 53.341 52.037 -0.505 0.000 0.624 143 A CB -0.686 18.072 19.000 -0.404 0.000 0.822 143 A HN 0.480 nan 8.150 nan 0.000 0.444 144 L N -1.266 119.893 121.223 -0.107 0.000 2.141 144 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 144 L C 2.673 179.495 176.870 -0.079 0.000 1.094 144 L CA 1.117 55.928 54.840 -0.049 0.000 0.763 144 L CB -0.443 41.595 42.059 -0.035 0.000 0.908 144 L HN 0.330 nan 8.230 nan 0.000 0.437 145 R N -0.849 119.563 120.500 -0.148 0.000 2.237 145 R HA -0.098 4.242 4.340 -0.000 0.000 0.219 145 R C 0.812 176.836 176.300 -0.460 0.000 1.080 145 R CA 0.789 56.714 56.100 -0.292 0.000 0.995 145 R CB -0.156 29.908 30.300 -0.393 0.000 0.875 145 R HN 0.476 nan 8.270 nan 0.000 0.462 146 H N -0.206 118.868 119.070 0.007 0.000 2.486 146 H HA 0.235 4.791 4.556 -0.000 0.000 0.284 146 H C -0.295 175.064 175.328 0.052 0.000 1.103 146 H CA -0.406 55.669 56.048 0.044 0.000 1.089 146 H CB 0.378 30.196 29.762 0.093 0.000 1.603 146 H HN 0.105 nan 8.280 nan 0.000 0.557 147 N N 0.726 119.476 118.700 0.083 0.000 2.747 147 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 147 N C -0.921 174.664 175.510 0.126 0.000 1.107 147 N CA 0.520 53.622 53.050 0.087 0.000 0.707 147 N CB -1.078 37.455 38.487 0.077 0.000 1.054 147 N HN 0.304 nan 8.380 nan 0.000 0.555 148 I N 0.606 121.264 120.570 0.146 0.000 2.377 148 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 148 I C 0.959 177.158 176.117 0.137 0.000 0.987 148 I CA -1.291 60.120 61.300 0.186 0.000 1.185 148 I CB 1.312 39.497 38.000 0.308 0.000 1.341 148 I HN 0.113 nan 8.210 nan 0.000 0.455 149 A N 9.541 132.448 122.820 0.146 0.000 2.409 149 A HA 0.569 4.889 4.320 -0.000 0.000 0.267 149 A C -2.318 175.266 177.584 -0.001 0.000 1.127 149 A CA -1.000 51.079 52.037 0.071 0.000 0.795 149 A CB -0.318 18.726 19.000 0.073 0.000 1.061 149 A HN 0.427 nan 8.150 nan 0.000 0.502 150 P HA 0.329 nan 4.420 nan 0.000 0.293 150 P C -0.803 176.222 177.300 -0.458 0.000 1.313 150 P CA -0.221 62.751 63.100 -0.213 0.000 0.787 150 P CB 0.994 32.605 31.700 -0.148 0.000 0.910 151 I N 4.784 125.008 120.570 -0.576 0.000 2.353 151 I HA 0.366 4.535 4.170 -0.000 0.000 0.293 151 I C 0.430 176.077 176.117 -0.784 0.000 0.992 151 I CA -0.748 60.178 61.300 -0.624 0.000 1.268 151 I CB -0.288 37.330 38.000 -0.636 0.000 1.387 151 I HN 0.226 nan 8.210 nan 0.000 0.478 152 F N 5.354 125.223 119.950 -0.135 0.000 2.538 152 F HA 0.546 5.073 4.527 -0.000 0.000 0.325 152 F C 0.506 176.268 175.800 -0.063 0.000 1.066 152 F CA -0.765 57.182 58.000 -0.088 0.000 0.946 152 F CB 1.347 40.328 39.000 -0.032 0.000 1.199 152 F HN 0.163 nan 8.300 nan 0.000 0.473 153 I N 2.003 122.645 120.570 0.120 0.000 2.365 153 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 153 I C -0.567 175.600 176.117 0.084 0.000 1.004 153 I CA -0.428 60.913 61.300 0.068 0.000 1.311 153 I CB 1.090 39.038 38.000 -0.088 0.000 1.401 153 I HN 0.515 nan 8.210 nan 0.000 0.491 154 C N 10.014 129.365 119.300 0.086 0.000 2.225 154 C HA 0.529 4.989 4.460 -0.000 0.000 0.323 154 C C -2.020 172.976 174.990 0.010 0.000 1.164 154 C CA -1.970 57.069 59.018 0.035 0.000 1.565 154 C CB -0.008 27.746 27.740 0.023 0.000 2.124 154 C HN 0.525 nan 8.230 nan 0.000 0.461 155 P HA 0.340 nan 4.420 nan 0.000 0.278 155 P C -2.302 174.993 177.300 -0.009 0.000 1.258 155 P CA -1.112 61.976 63.100 -0.019 0.000 0.811 155 P CB 0.813 32.500 31.700 -0.020 0.000 1.063 156 P HA -0.118 nan 4.420 nan 0.000 0.218 156 P C 0.789 178.098 177.300 0.015 0.000 1.149 156 P CA 1.528 64.633 63.100 0.008 0.000 0.817 156 P CB -0.430 31.280 31.700 0.018 0.000 0.785 157 N N -0.426 118.282 118.700 0.014 0.000 2.362 157 N HA 0.163 4.903 4.740 -0.000 0.000 0.211 157 N C 0.130 175.648 175.510 0.013 0.000 1.170 157 N CA -0.402 52.658 53.050 0.016 0.000 0.828 157 N CB -0.897 37.599 38.487 0.015 0.000 1.034 157 N HN -0.018 nan 8.380 nan 0.000 0.475 158 A N 0.822 123.648 122.820 0.011 0.000 2.462 158 A HA 0.273 4.593 4.320 -0.000 0.000 0.243 158 A C 0.458 178.054 177.584 0.019 0.000 1.076 158 A CA -0.424 51.617 52.037 0.008 0.000 0.773 158 A CB 0.191 19.191 19.000 0.001 0.000 1.010 158 A HN 0.578 nan 8.150 nan 0.000 0.493 159 D N 0.751 121.159 120.400 0.012 0.000 2.529 159 D HA 0.112 4.751 4.640 -0.000 0.000 0.273 159 D C 0.377 176.693 176.300 0.027 0.000 1.197 159 D CA -0.212 53.801 54.000 0.022 0.000 1.070 159 D CB 0.489 41.295 40.800 0.010 0.000 1.134 159 D HN 0.472 nan 8.370 nan 0.000 0.590 160 D N -1.017 119.407 120.400 0.040 0.000 2.183 160 D HA -0.146 4.494 4.640 -0.000 0.000 0.203 160 D C 1.141 177.432 176.300 -0.015 0.000 0.969 160 D CA 0.958 54.994 54.000 0.060 0.000 0.842 160 D CB 0.119 40.973 40.800 0.090 0.000 0.957 160 D HN 0.325 nan 8.370 nan 0.000 0.484 161 D N -0.383 119.992 120.400 -0.043 0.000 2.097 161 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 161 D C 2.005 178.236 176.300 -0.116 0.000 0.989 161 D CA 0.554 54.501 54.000 -0.088 0.000 0.827 161 D CB -0.095 40.664 40.800 -0.068 0.000 0.966 161 D HN 0.180 nan 8.370 nan 0.000 0.456 162 L N 0.252 121.427 121.223 -0.080 0.000 2.017 162 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 162 L C 2.178 178.987 176.870 -0.102 0.000 1.073 162 L CA 1.025 55.809 54.840 -0.094 0.000 0.745 162 L CB -0.311 41.716 42.059 -0.053 0.000 0.894 162 L HN 0.180 nan 8.230 nan 0.000 0.432 163 L N -0.466 120.733 121.223 -0.040 0.000 2.013 163 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 163 L C 2.807 179.657 176.870 -0.032 0.000 1.073 163 L CA 1.624 56.479 54.840 0.025 0.000 0.753 163 L CB -0.539 41.622 42.059 0.170 0.000 0.890 163 L HN 0.270 nan 8.230 nan 0.000 0.432 164 R N -0.568 119.804 120.500 -0.213 0.000 2.096 164 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 164 R C 2.334 178.398 176.300 -0.394 0.000 1.127 164 R CA 1.383 57.220 56.100 -0.438 0.000 0.968 164 R CB -0.303 29.661 30.300 -0.560 0.000 0.861 164 R HN 0.509 nan 8.270 nan 0.000 0.440 165 Q N 0.048 119.601 119.800 -0.412 0.000 2.046 165 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 165 Q C 2.263 177.874 176.000 -0.647 0.000 0.975 165 Q CA 1.401 56.782 55.803 -0.704 0.000 0.836 165 Q CB -0.078 28.318 28.738 -0.571 0.000 0.896 165 Q HN 0.138 nan 8.270 nan 0.000 0.428 166 V N 1.221 120.930 119.914 -0.343 0.000 2.324 166 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 166 V C 2.271 178.318 176.094 -0.079 0.000 1.060 166 V CA 2.013 64.211 62.300 -0.171 0.000 1.042 166 V CB -0.982 30.806 31.823 -0.058 0.000 0.650 166 V HN 0.438 nan 8.190 nan 0.000 0.450 167 A N -0.649 122.119 122.820 -0.086 0.000 1.873 167 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 167 A C 2.467 180.025 177.584 -0.044 0.000 1.186 167 A CA 2.224 54.250 52.037 -0.018 0.000 0.616 167 A CB -0.664 18.355 19.000 0.032 0.000 0.823 167 A HN 0.525 nan 8.150 nan 0.000 0.442 168 S N -1.143 114.452 115.700 -0.176 0.000 2.383 168 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 168 S C 1.752 176.380 174.600 0.046 0.000 1.026 168 S CA 1.324 59.451 58.200 -0.122 0.000 0.981 168 S CB -0.432 62.607 63.200 -0.269 0.000 0.818 168 S HN 0.656 nan 8.310 nan 0.000 0.472 169 Y N 1.503 121.789 120.300 -0.024 0.000 2.448 169 Y HA 0.345 4.895 4.550 0.000 0.000 0.289 169 Y C 1.735 177.760 175.900 0.210 0.000 1.114 169 Y CA -0.828 57.295 58.100 0.039 0.000 1.235 169 Y CB -1.129 37.249 38.460 -0.137 0.000 1.045 169 Y HN 0.173 nan 8.280 nan 0.000 0.554 170 G N 1.207 110.223 108.800 0.361 0.000 2.507 170 G HA2 0.533 4.493 3.960 -0.000 0.000 0.271 170 G HA3 0.533 4.493 3.960 -0.000 0.000 0.271 170 G C -0.069 174.919 174.900 0.147 0.000 1.189 170 G CA -0.536 44.759 45.100 0.325 0.000 0.859 170 G HN -0.055 nan 8.290 nan 0.000 0.542 171 R N -0.301 120.234 120.500 0.058 0.000 2.799 171 R HA 0.662 5.002 4.340 -0.000 0.000 0.270 171 R C 0.696 176.970 176.300 -0.043 0.000 1.010 171 R CA -0.066 56.058 56.100 0.040 0.000 0.916 171 R CB 1.227 31.567 30.300 0.066 0.000 1.228 171 R HN 1.310 nan 8.270 nan 0.000 0.469 172 G N 0.823 109.628 108.800 0.010 0.000 5.353 172 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.283 172 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.283 172 G C -0.642 174.242 174.900 -0.028 0.000 1.457 172 G CA 0.822 45.874 45.100 -0.080 0.000 0.951 172 G HN 0.766 nan 8.290 nan 0.000 0.731 173 Y N -0.813 119.341 120.300 -0.242 0.000 2.597 173 Y HA 0.768 5.318 4.550 -0.001 0.000 0.340 173 Y C -0.431 175.437 175.900 -0.053 0.000 1.097 173 Y CA -0.570 57.463 58.100 -0.111 0.000 1.037 173 Y CB 0.985 39.410 38.460 -0.057 0.000 1.305 173 Y HN 0.313 nan 8.280 nan 0.000 0.463 174 T N 2.878 117.500 114.554 0.112 0.000 2.767 174 T HA 0.228 4.577 4.350 -0.000 0.000 0.284 174 T C -1.627 173.200 174.700 0.212 0.000 0.973 174 T CA -0.303 61.838 62.100 0.069 0.000 0.996 174 T CB 0.283 69.179 68.868 0.047 0.000 0.927 174 T HN 0.593 nan 8.240 nan 0.000 0.456 175 Y N 4.062 124.384 120.300 0.036 0.000 2.383 175 Y HA 0.520 5.070 4.550 -0.000 0.000 0.344 175 Y C -0.741 175.165 175.900 0.011 0.000 0.986 175 Y CA -1.399 56.767 58.100 0.109 0.000 1.175 175 Y CB 0.494 38.995 38.460 0.069 0.000 1.152 175 Y HN 0.447 nan 8.280 nan 0.000 0.511 176 L N 7.944 129.063 121.223 -0.172 0.000 2.264 176 L HA 0.377 4.717 4.340 -0.000 0.000 0.287 176 L C -1.343 175.426 176.870 -0.169 0.000 1.039 176 L CA -0.635 54.136 54.840 -0.116 0.000 0.829 176 L CB 0.565 42.548 42.059 -0.125 0.000 1.211 176 L HN 0.664 nan 8.230 nan 0.000 0.427 177 L N 3.902 125.100 121.223 -0.041 0.000 2.361 177 L HA 0.214 4.554 4.340 -0.000 0.000 0.278 177 L C 1.500 178.336 176.870 -0.055 0.000 1.113 177 L CA 0.862 55.645 54.840 -0.095 0.000 0.849 177 L CB 1.215 43.179 42.059 -0.157 0.000 1.155 177 L HN 0.868 nan 8.230 nan 0.000 0.452 178 S N 5.361 121.060 115.700 -0.001 0.000 2.453 178 S HA 0.053 4.522 4.470 -0.000 0.000 0.231 178 S C 0.636 175.281 174.600 0.075 0.000 1.005 178 S CA 0.604 58.832 58.200 0.047 0.000 0.949 178 S CB -0.005 63.251 63.200 0.092 0.000 0.774 178 S HN 0.781 nan 8.310 nan 0.000 0.510 179 R N -1.548 119.021 120.500 0.115 0.000 2.752 179 R HA 0.563 4.903 4.340 -0.000 0.000 0.277 179 R C -0.990 175.401 176.300 0.152 0.000 1.024 179 R CA -0.747 55.425 56.100 0.120 0.000 0.866 179 R CB 0.195 30.578 30.300 0.138 0.000 1.278 179 R HN -0.029 nan 8.270 nan 0.000 0.473 180 S N -0.915 114.859 115.700 0.123 0.000 2.640 180 S HA 0.691 5.161 4.470 -0.000 0.000 0.262 180 S C 0.514 175.220 174.600 0.176 0.000 1.232 180 S CA 0.816 59.092 58.200 0.127 0.000 0.988 180 S CB 0.728 63.977 63.200 0.081 0.000 1.034 180 S HN 1.068 nan 8.310 nan 0.000 0.569 181 G N -0.755 108.135 108.800 0.149 0.000 2.499 181 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.232 181 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.232 181 G C -0.295 174.724 174.900 0.198 0.000 1.251 181 G CA -0.170 45.007 45.100 0.128 0.000 0.917 181 G HN 1.715 nan 8.290 nan 0.000 0.580 182 V N -2.680 117.275 119.914 0.069 0.000 3.155 182 V HA 0.938 5.058 4.120 -0.000 0.000 0.313 182 V C 1.012 176.744 176.094 -0.603 0.000 1.162 182 V CA 0.463 62.718 62.300 -0.076 0.000 1.048 182 V CB 1.196 32.987 31.823 -0.053 0.000 1.092 182 V HN 2.435 nan 8.190 nan 0.000 0.447 183 T N -0.947 113.065 114.554 -0.904 0.000 2.908 183 T HA 0.526 4.876 4.350 -0.000 0.000 0.325 183 T C 0.411 174.823 174.700 -0.479 0.000 1.092 183 T CA 0.459 61.933 62.100 -1.044 0.000 1.125 183 T CB 0.273 68.760 68.868 -0.637 0.000 1.016 183 T HN 2.593 nan 8.240 nan 0.000 0.550 184 G N 0.089 108.678 108.800 -0.351 0.000 1.950 184 G HA2 0.553 4.513 3.960 -0.000 0.000 0.231 184 G HA3 0.553 4.513 3.960 -0.000 0.000 0.231 184 G C 0.343 175.182 174.900 -0.101 0.000 1.685 184 G CA -0.201 44.796 45.100 -0.171 0.000 0.922 184 G HN 1.045 nan 8.290 nan 0.000 0.717 185 A N 1.318 124.104 122.820 -0.057 0.000 2.125 185 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 185 A C 1.903 179.481 177.584 -0.010 0.000 1.156 185 A CA 2.259 54.286 52.037 -0.017 0.000 0.671 185 A CB -0.099 18.892 19.000 -0.016 0.000 0.794 185 A HN 0.682 nan 8.150 nan 0.000 0.459 186 E N -0.238 119.950 120.200 -0.021 0.000 2.158 186 E HA 0.081 4.430 4.350 -0.000 0.000 0.191 186 E C 1.315 177.914 176.600 -0.002 0.000 0.982 186 E CA 0.832 57.225 56.400 -0.011 0.000 0.823 186 E CB -0.267 29.422 29.700 -0.017 0.000 0.766 186 E HN 0.780 nan 8.360 nan 0.000 0.468 194 H N 0.549 119.632 119.070 0.021 0.000 2.255 194 H HA -0.267 4.289 4.556 0.000 0.000 0.290 194 H C 2.282 177.625 175.328 0.026 0.000 1.087 194 H CA 2.776 58.835 56.048 0.018 0.000 1.213 194 H CB -0.205 29.574 29.762 0.028 0.000 1.349 194 H HN 0.363 nan 8.280 nan 0.000 0.487 195 H N 0.580 119.700 119.070 0.083 0.000 2.353 195 H HA -0.139 4.417 4.556 -0.001 0.000 0.298 195 H C 2.269 177.573 175.328 -0.040 0.000 1.103 195 H CA 1.615 57.668 56.048 0.008 0.000 1.293 195 H CB -0.161 29.605 29.762 0.006 0.000 1.372 195 H HN 0.243 nan 8.280 nan 0.000 0.501 196 L N 0.474 121.634 121.223 -0.105 0.000 2.012 196 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 196 L C 2.867 179.625 176.870 -0.187 0.000 1.073 196 L CA 1.224 55.963 54.840 -0.169 0.000 0.748 196 L CB -0.472 41.540 42.059 -0.080 0.000 0.891 196 L HN 0.325 nan 8.230 nan 0.000 0.431 197 I N -0.417 120.072 120.570 -0.136 0.000 2.194 197 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 197 I C 2.670 178.700 176.117 -0.144 0.000 1.093 197 I CA 1.291 62.518 61.300 -0.122 0.000 1.355 197 I CB -0.386 37.555 38.000 -0.097 0.000 1.046 197 I HN 0.367 nan 8.210 nan 0.000 0.413 198 E N 0.815 120.921 120.200 -0.157 0.000 2.047 198 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 198 E C 2.155 178.570 176.600 -0.308 0.000 0.987 198 E CA 0.974 57.270 56.400 -0.174 0.000 0.799 198 E CB -0.293 29.348 29.700 -0.099 0.000 0.752 198 E HN 0.387 nan 8.360 nan 0.000 0.449 199 K N 0.572 120.692 120.400 -0.466 0.000 2.026 199 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 199 K C 2.177 178.410 176.600 -0.612 0.000 1.048 199 K CA 0.489 56.358 56.287 -0.696 0.000 0.929 199 K CB -0.392 31.686 32.500 -0.703 0.000 0.713 199 K HN 0.075 nan 8.250 nan 0.000 0.439 200 L N 1.894 122.927 121.223 -0.317 0.000 2.013 200 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 200 L C 2.153 178.928 176.870 -0.159 0.000 1.073 200 L CA 1.820 56.564 54.840 -0.159 0.000 0.753 200 L CB -0.877 41.125 42.059 -0.096 0.000 0.890 200 L HN 0.198 nan 8.230 nan 0.000 0.432 201 K N -0.690 119.604 120.400 -0.176 0.000 2.103 201 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 201 K C 1.903 178.367 176.600 -0.226 0.000 1.052 201 K CA 1.087 57.299 56.287 -0.125 0.000 0.945 201 K CB -0.152 32.297 32.500 -0.084 0.000 0.722 201 K HN 0.382 nan 8.250 nan 0.000 0.443 202 E N 0.624 120.622 120.200 -0.336 0.000 2.085 202 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 202 E C 1.032 177.331 176.600 -0.501 0.000 0.994 202 E CA 1.270 57.415 56.400 -0.425 0.000 0.801 202 E CB 0.015 29.410 29.700 -0.508 0.000 0.743 202 E HN 0.334 nan 8.360 nan 0.000 0.453 203 Y N -0.558 119.541 120.300 -0.336 0.000 2.490 203 Y HA 0.167 4.717 4.550 -0.000 0.000 0.281 203 Y C -0.037 175.707 175.900 -0.260 0.000 1.174 203 Y CA 0.793 58.710 58.100 -0.304 0.000 1.295 203 Y CB -0.514 37.841 38.460 -0.176 0.000 1.062 203 Y HN 0.196 nan 8.280 nan 0.000 0.522 204 H N -2.116 116.998 119.070 0.072 0.000 2.886 204 H HA -0.070 4.485 4.556 -0.001 0.000 0.294 204 H C 0.753 176.096 175.328 0.026 0.000 1.246 204 H CA -0.210 55.857 56.048 0.032 0.000 1.142 204 H CB -1.319 28.463 29.762 0.033 0.000 1.358 204 H HN 0.368 nan 8.280 nan 0.000 0.406 205 A N 0.745 123.621 122.820 0.092 0.000 2.483 205 A HA 0.570 4.890 4.320 -0.000 0.000 0.238 205 A C 1.120 178.727 177.584 0.038 0.000 1.070 205 A CA 0.147 52.218 52.037 0.057 0.000 0.770 205 A CB 0.228 19.242 19.000 0.022 0.000 1.008 205 A HN 0.803 nan 8.150 nan 0.000 0.497 206 A N 3.483 126.324 122.820 0.034 0.000 2.520 206 A HA 0.479 4.799 4.320 -0.000 0.000 0.235 206 A C -2.048 175.509 177.584 -0.044 0.000 1.065 206 A CA -0.861 51.183 52.037 0.012 0.000 0.764 206 A CB -0.779 18.236 19.000 0.025 0.000 1.002 206 A HN 0.680 nan 8.150 nan 0.000 0.502 207 P HA 0.123 nan 4.420 nan 0.000 0.263 207 P C -0.179 177.015 177.300 -0.177 0.000 1.168 207 P CA 0.822 63.736 63.100 -0.309 0.000 0.759 207 P CB 0.259 31.448 31.700 -0.851 0.000 0.782 208 A N 3.542 126.280 122.820 -0.137 0.000 2.316 208 A HA 0.543 4.863 4.320 -0.000 0.000 0.284 208 A C -0.719 176.831 177.584 -0.057 0.000 1.115 208 A CA -0.220 51.786 52.037 -0.052 0.000 0.812 208 A CB 0.046 19.007 19.000 -0.064 0.000 1.064 208 A HN 0.442 nan 8.150 nan 0.000 0.489 209 L N 1.248 122.461 121.223 -0.018 0.000 2.381 209 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 209 L C 0.135 176.865 176.870 -0.234 0.000 0.988 209 L CA -0.012 54.761 54.840 -0.111 0.000 0.824 209 L CB 1.636 43.574 42.059 -0.202 0.000 1.263 209 L HN 0.910 nan 8.230 nan 0.000 0.410 210 Q N 1.251 120.937 119.800 -0.191 0.000 2.259 210 Q HA 0.691 5.031 4.340 -0.000 0.000 0.249 210 Q C -0.375 175.465 176.000 -0.266 0.000 0.914 210 Q CA -0.196 55.473 55.803 -0.224 0.000 0.904 210 Q CB 1.425 30.097 28.738 -0.109 0.000 1.213 210 Q HN 0.853 nan 8.270 nan 0.000 0.428 211 G N 1.460 110.074 108.800 -0.309 0.000 2.660 211 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 211 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 211 G C -1.738 173.314 174.900 0.253 0.000 1.432 211 G CA -0.508 44.542 45.100 -0.082 0.000 0.807 211 G HN 0.571 nan 8.290 nan 0.000 0.485 212 F N -0.752 119.248 119.950 0.083 0.000 2.161 212 F HA 0.162 4.689 4.527 -0.000 0.000 0.526 212 F C 1.333 177.166 175.800 0.055 0.000 1.294 212 F CA 1.001 59.052 58.000 0.084 0.000 1.685 212 F CB -0.883 38.175 39.000 0.097 0.000 2.699 212 F HN 2.209 nan 8.300 nan 0.000 0.723 213 G N 2.103 110.980 108.800 0.128 0.000 2.284 213 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 213 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 213 G C 0.302 175.266 174.900 0.107 0.000 0.997 213 G CA -0.035 45.119 45.100 0.090 0.000 0.621 213 G HN 0.850 nan 8.290 nan 0.000 0.534 214 I N 2.021 122.672 120.570 0.135 0.000 2.671 214 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 214 I C 1.227 177.458 176.117 0.191 0.000 1.148 214 I CA 1.457 62.844 61.300 0.145 0.000 1.386 214 I CB 0.898 38.991 38.000 0.155 0.000 1.406 214 I HN 0.168 nan 8.210 nan 0.000 0.540 215 S N 3.610 119.421 115.700 0.184 0.000 2.687 215 S HA 0.128 4.598 4.470 -0.000 0.000 0.247 215 S C 0.400 175.188 174.600 0.313 0.000 1.050 215 S CA -0.053 58.292 58.200 0.241 0.000 1.063 215 S CB 0.329 63.603 63.200 0.125 0.000 1.039 215 S HN 0.826 nan 8.310 nan 0.000 0.580 216 S N 0.260 116.082 115.700 0.205 0.000 2.588 216 S HA 0.635 5.105 4.470 -0.000 0.000 0.275 216 S C -2.815 171.804 174.600 0.032 0.000 1.130 216 S CA -1.088 57.203 58.200 0.151 0.000 0.855 216 S CB 1.448 64.707 63.200 0.098 0.000 1.116 216 S HN -0.113 nan 8.310 nan 0.000 0.472 217 P HA -0.048 nan 4.420 nan 0.000 0.220 217 P C 1.076 178.342 177.300 -0.056 0.000 1.148 217 P CA 1.222 64.258 63.100 -0.106 0.000 0.803 217 P CB -0.078 31.543 31.700 -0.133 0.000 0.782 218 E N 0.078 120.267 120.200 -0.018 0.000 2.072 218 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 218 E C 2.037 178.639 176.600 0.004 0.000 0.985 218 E CA 0.732 57.129 56.400 -0.005 0.000 0.801 218 E CB -0.990 28.713 29.700 0.006 0.000 0.750 218 E HN 0.220 nan 8.360 nan 0.000 0.452 219 Q N 0.876 120.687 119.800 0.017 0.000 2.112 219 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 219 Q C 2.415 178.430 176.000 0.026 0.000 0.987 219 Q CA 2.195 58.016 55.803 0.030 0.000 0.858 219 Q CB -0.137 28.633 28.738 0.054 0.000 0.905 219 Q HN 0.225 nan 8.270 nan 0.000 0.420 220 V N -0.380 119.542 119.914 0.013 0.000 2.295 220 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 220 V C 2.212 178.312 176.094 0.009 0.000 1.049 220 V CA 1.935 64.245 62.300 0.017 0.000 1.024 220 V CB -0.719 31.082 31.823 -0.036 0.000 0.648 220 V HN 0.318 nan 8.190 nan 0.000 0.447 221 S N -0.498 115.198 115.700 -0.007 0.000 2.368 221 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 221 S C 2.142 176.748 174.600 0.010 0.000 1.030 221 S CA 1.522 59.721 58.200 -0.002 0.000 0.999 221 S CB -0.349 62.846 63.200 -0.008 0.000 0.844 221 S HN 0.631 nan 8.310 nan 0.000 0.459 222 A N 1.079 123.907 122.820 0.014 0.000 1.898 222 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 222 A C 2.377 179.969 177.584 0.014 0.000 1.181 222 A CA 1.769 53.818 52.037 0.021 0.000 0.620 222 A CB -1.187 17.827 19.000 0.024 0.000 0.819 222 A HN 0.638 nan 8.150 nan 0.000 0.442 223 A N -0.423 122.400 122.820 0.005 0.000 1.877 223 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 223 A C 2.201 179.778 177.584 -0.011 0.000 1.186 223 A CA 1.785 53.813 52.037 -0.014 0.000 0.620 223 A CB -0.981 18.013 19.000 -0.009 0.000 0.822 223 A HN 0.431 nan 8.150 nan 0.000 0.443 224 V N -0.072 119.846 119.914 0.007 0.000 2.392 224 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 224 V C 2.604 178.706 176.094 0.013 0.000 1.059 224 V CA 2.304 64.611 62.300 0.011 0.000 1.051 224 V CB -0.860 30.976 31.823 0.022 0.000 0.658 224 V HN 0.621 nan 8.190 nan 0.000 0.455 225 R N 0.190 120.703 120.500 0.022 0.000 2.092 225 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 225 R C 2.215 178.554 176.300 0.065 0.000 1.119 225 R CA 1.347 57.470 56.100 0.039 0.000 0.970 225 R CB -0.382 29.945 30.300 0.044 0.000 0.864 225 R HN 0.505 nan 8.270 nan 0.000 0.440 226 A N -0.849 122.004 122.820 0.055 0.000 2.121 226 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 226 A C 1.532 179.131 177.584 0.024 0.000 1.154 226 A CA 1.346 53.413 52.037 0.051 0.000 0.679 226 A CB -0.191 18.713 19.000 -0.160 0.000 0.795 226 A HN 0.590 nan 8.150 nan 0.000 0.458 227 G N -2.444 106.357 108.800 0.001 0.000 2.284 227 G HA2 0.181 4.141 3.960 -0.000 0.000 0.201 227 G HA3 0.181 4.141 3.960 -0.000 0.000 0.201 227 G C 0.545 175.417 174.900 -0.047 0.000 0.998 227 G CA 0.157 45.248 45.100 -0.015 0.000 0.651 227 G HN 1.544 nan 8.290 nan 0.000 0.489 228 A N 0.616 123.401 122.820 -0.059 0.000 2.555 228 A HA 0.624 4.944 4.320 -0.000 0.000 0.233 228 A C 1.677 179.227 177.584 -0.056 0.000 1.060 228 A CA 1.336 53.331 52.037 -0.070 0.000 0.759 228 A CB 0.411 19.370 19.000 -0.068 0.000 0.995 228 A HN 1.845 nan 8.150 nan 0.000 0.506 229 A N 1.265 124.033 122.820 -0.086 0.000 2.238 229 A HA 0.516 4.836 4.320 -0.000 0.000 0.208 229 A C 1.120 178.738 177.584 0.056 0.000 1.177 229 A CA 1.251 53.244 52.037 -0.072 0.000 0.804 229 A CB -0.770 18.041 19.000 -0.316 0.000 0.823 229 A HN 2.437 nan 8.150 nan 0.000 0.482 230 G N -2.697 106.126 108.800 0.039 0.000 2.327 230 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 230 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 230 G C -1.257 173.657 174.900 0.024 0.000 1.290 230 G CA 0.022 45.167 45.100 0.075 0.000 0.857 230 G HN 1.273 nan 8.290 nan 0.000 0.520 231 A N -0.883 121.962 122.820 0.042 0.000 2.515 231 A HA 0.858 5.177 4.320 -0.000 0.000 0.298 231 A C -1.026 176.528 177.584 -0.051 0.000 1.059 231 A CA -0.556 51.491 52.037 0.016 0.000 0.698 231 A CB 1.352 20.423 19.000 0.119 0.000 1.289 231 A HN 0.966 nan 8.150 nan 0.000 0.404 232 I N 1.038 121.562 120.570 -0.076 0.000 2.525 232 I HA 0.617 4.787 4.170 -0.000 0.000 0.301 232 I C 0.350 176.494 176.117 0.046 0.000 0.992 232 I CA -0.350 60.898 61.300 -0.086 0.000 1.162 232 I CB 2.168 40.162 38.000 -0.011 0.000 1.332 232 I HN 0.604 nan 8.210 nan 0.000 0.458 233 S N 2.911 118.653 115.700 0.070 0.000 2.619 233 S HA 0.683 5.153 4.470 -0.000 0.000 0.280 233 S C -0.061 174.695 174.600 0.259 0.000 1.150 233 S CA -0.169 58.168 58.200 0.228 0.000 0.978 233 S CB 1.587 65.041 63.200 0.423 0.000 1.041 233 S HN 0.840 nan 8.310 nan 0.000 0.485 234 G N 2.153 111.093 108.800 0.233 0.000 2.894 234 G HA2 0.121 4.081 3.960 -0.000 0.000 0.202 234 G HA3 0.121 4.081 3.960 -0.000 0.000 0.202 234 G C 1.241 176.273 174.900 0.220 0.000 1.130 234 G CA 0.539 45.826 45.100 0.311 0.000 0.820 234 G HN 0.667 nan 8.290 nan 0.000 0.647 235 S N 1.550 117.306 115.700 0.094 0.000 2.370 235 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 235 S C 2.701 177.316 174.600 0.026 0.000 1.033 235 S CA 1.530 59.755 58.200 0.041 0.000 1.011 235 S CB -0.377 62.810 63.200 -0.023 0.000 0.852 235 S HN 0.576 nan 8.310 nan 0.000 0.457 236 A N 1.287 124.125 122.820 0.031 0.000 1.972 236 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 236 A C 1.977 179.465 177.584 -0.160 0.000 1.169 236 A CA 1.013 52.995 52.037 -0.092 0.000 0.635 236 A CB -0.514 18.445 19.000 -0.067 0.000 0.810 236 A HN 0.465 nan 8.150 nan 0.000 0.446 237 I N -0.394 120.207 120.570 0.052 0.000 2.480 237 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 237 I C 2.307 178.447 176.117 0.038 0.000 1.124 237 I CA 0.940 62.288 61.300 0.080 0.000 1.444 237 I CB -0.922 37.215 38.000 0.228 0.000 1.098 237 I HN 0.129 nan 8.210 nan 0.000 0.428 238 V N 1.288 121.246 119.914 0.073 0.000 2.407 238 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 238 V C 2.508 178.608 176.094 0.010 0.000 1.055 238 V CA 1.565 63.900 62.300 0.059 0.000 1.049 238 V CB -0.805 31.081 31.823 0.105 0.000 0.662 238 V HN 0.380 nan 8.190 nan 0.000 0.455 239 K N -0.073 120.313 120.400 -0.023 0.000 2.032 239 K HA -0.140 4.179 4.320 -0.000 0.000 0.209 239 K C 2.102 178.668 176.600 -0.057 0.000 1.048 239 K CA 1.773 58.032 56.287 -0.046 0.000 0.927 239 K CB -0.369 32.086 32.500 -0.074 0.000 0.712 239 K HN 0.405 nan 8.250 nan 0.000 0.441 240 I N 1.185 121.702 120.570 -0.088 0.000 2.118 240 I HA -0.340 3.829 4.170 -0.000 0.000 0.241 240 I C 2.312 178.411 176.117 -0.030 0.000 1.070 240 I CA 1.451 62.707 61.300 -0.073 0.000 1.327 240 I CB -0.443 37.506 38.000 -0.086 0.000 1.034 240 I HN 0.139 nan 8.210 nan 0.000 0.405 241 I N 0.516 121.077 120.570 -0.014 0.000 2.151 241 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 241 I C 2.643 178.756 176.117 -0.006 0.000 1.080 241 I CA 1.705 63.002 61.300 -0.004 0.000 1.339 241 I CB -0.507 37.494 38.000 0.001 0.000 1.039 241 I HN 0.325 nan 8.210 nan 0.000 0.409 242 E N 1.374 121.569 120.200 -0.008 0.000 2.058 242 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 242 E C 2.199 178.793 176.600 -0.009 0.000 0.997 242 E CA 1.493 57.889 56.400 -0.006 0.000 0.801 242 E CB 0.077 29.773 29.700 -0.007 0.000 0.746 242 E HN 0.381 nan 8.360 nan 0.000 0.450 243 K N 0.075 120.465 120.400 -0.017 0.000 2.026 243 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 243 K C 1.142 177.736 176.600 -0.011 0.000 1.048 243 K CA 1.337 57.614 56.287 -0.016 0.000 0.929 243 K CB -0.057 32.428 32.500 -0.025 0.000 0.713 243 K HN 0.177 nan 8.250 nan 0.000 0.439 244 N N 1.410 120.104 118.700 -0.009 0.000 2.378 244 N HA -0.011 4.729 4.740 -0.000 0.000 0.243 244 N C 0.821 176.329 175.510 -0.002 0.000 1.137 244 N CA -0.048 52.999 53.050 -0.005 0.000 0.862 244 N CB 0.528 39.013 38.487 -0.004 0.000 1.116 244 N HN 0.080 nan 8.380 nan 0.000 0.499 245 L N 1.251 122.472 121.223 -0.002 0.000 2.042 245 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 245 L C 2.094 178.965 176.870 0.001 0.000 1.076 245 L CA 1.686 56.526 54.840 -0.000 0.000 0.749 245 L CB -0.900 41.160 42.059 0.001 0.000 0.893 245 L HN 0.159 nan 8.230 nan 0.000 0.432 246 A N -1.318 121.502 122.820 0.001 0.000 2.208 246 A HA 0.039 4.359 4.320 -0.000 0.000 0.209 246 A C 1.047 178.632 177.584 0.002 0.000 1.161 246 A CA 0.679 52.717 52.037 0.001 0.000 0.782 246 A CB -0.307 18.694 19.000 0.001 0.000 0.816 246 A HN 0.521 nan 8.150 nan 0.000 0.477 247 S N -0.734 114.967 115.700 0.001 0.000 2.252 247 S HA 0.453 4.923 4.470 -0.000 0.000 0.187 247 S C -2.334 172.268 174.600 0.003 0.000 1.587 247 S CA -1.154 57.047 58.200 0.002 0.000 1.215 247 S CB 1.258 64.459 63.200 0.002 0.000 1.085 247 S HN 0.035 nan 8.310 nan 0.000 0.466 248 P HA -0.143 nan 4.420 nan 0.000 0.216 248 P C 1.617 178.920 177.300 0.006 0.000 1.153 248 P CA 1.120 64.223 63.100 0.004 0.000 0.858 248 P CB 0.173 31.875 31.700 0.004 0.000 0.789 249 K N -0.098 120.306 120.400 0.006 0.000 2.032 249 K HA -0.172 4.147 4.320 -0.000 0.000 0.209 249 K C 2.117 178.723 176.600 0.009 0.000 1.048 249 K CA 1.586 57.878 56.287 0.008 0.000 0.927 249 K CB -0.770 31.734 32.500 0.007 0.000 0.712 249 K HN 0.366 nan 8.250 nan 0.000 0.441 250 Q N 0.073 119.878 119.800 0.008 0.000 2.124 250 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 250 Q C 2.194 178.201 176.000 0.011 0.000 0.977 250 Q CA 1.061 56.869 55.803 0.009 0.000 0.850 250 Q CB -0.161 28.581 28.738 0.006 0.000 0.901 250 Q HN 0.303 nan 8.270 nan 0.000 0.429 251 M N 0.760 120.365 119.600 0.009 0.000 2.065 251 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 251 M C 2.011 178.322 176.300 0.019 0.000 1.069 251 M CA 1.626 56.932 55.300 0.010 0.000 1.110 251 M CB -0.099 32.505 32.600 0.007 0.000 1.328 251 M HN 0.237 nan 8.290 nan 0.000 0.405 252 L N -0.410 120.823 121.223 0.018 0.000 2.046 252 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 252 L C 2.725 179.613 176.870 0.031 0.000 1.077 252 L CA 1.234 56.089 54.840 0.024 0.000 0.747 252 L CB -1.233 40.838 42.059 0.019 0.000 0.896 252 L HN 0.364 nan 8.230 nan 0.000 0.432 253 A N -0.069 122.766 122.820 0.025 0.000 1.902 253 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 253 A C 2.263 179.869 177.584 0.037 0.000 1.181 253 A CA 1.760 53.814 52.037 0.027 0.000 0.623 253 A CB -0.479 18.533 19.000 0.020 0.000 0.818 253 A HN 0.438 nan 8.150 nan 0.000 0.443 254 E N -0.781 119.440 120.200 0.035 0.000 2.077 254 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 254 E C 1.854 178.504 176.600 0.083 0.000 0.989 254 E CA 0.900 57.328 56.400 0.045 0.000 0.800 254 E CB -0.100 29.613 29.700 0.021 0.000 0.746 254 E HN 0.374 nan 8.360 nan 0.000 0.452 255 L N 1.014 122.287 121.223 0.082 0.000 2.012 255 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 255 L C 2.443 179.396 176.870 0.137 0.000 1.073 255 L CA 1.693 56.610 54.840 0.127 0.000 0.748 255 L CB -1.149 40.963 42.059 0.089 0.000 0.891 255 L HN 0.142 nan 8.230 nan 0.000 0.431 256 R N -0.768 119.781 120.500 0.083 0.000 2.096 256 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 256 R C 2.309 178.641 176.300 0.054 0.000 1.139 256 R CA 2.069 58.203 56.100 0.058 0.000 0.952 256 R CB -0.048 30.274 30.300 0.038 0.000 0.854 256 R HN 0.306 nan 8.270 nan 0.000 0.436 257 S N 0.159 115.898 115.700 0.066 0.000 2.368 257 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 257 S C 1.431 176.079 174.600 0.080 0.000 1.029 257 S CA 1.167 59.400 58.200 0.056 0.000 0.988 257 S CB -0.414 62.820 63.200 0.056 0.000 0.838 257 S HN 0.386 nan 8.310 nan 0.000 0.462 258 F N 2.917 122.857 119.950 -0.016 0.000 2.102 258 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 258 F C 2.142 177.893 175.800 -0.081 0.000 1.105 258 F CA 1.031 59.011 58.000 -0.032 0.000 1.239 258 F CB -0.786 38.216 39.000 0.004 0.000 0.991 258 F HN -0.046 nan 8.300 nan 0.000 0.474 259 V N 0.691 120.538 119.914 -0.112 0.000 2.231 259 V HA -0.381 3.739 4.120 -0.000 0.000 0.248 259 V C 2.634 178.550 176.094 -0.295 0.000 1.054 259 V CA 2.467 64.651 62.300 -0.194 0.000 1.015 259 V CB -1.450 30.422 31.823 0.083 0.000 0.638 259 V HN 0.570 nan 8.190 nan 0.000 0.444 260 S N 0.988 116.594 115.700 -0.156 0.000 2.399 260 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 260 S C 2.079 176.560 174.600 -0.199 0.000 1.022 260 S CA 1.331 59.448 58.200 -0.138 0.000 0.983 260 S CB -0.648 62.512 63.200 -0.067 0.000 0.803 260 S HN 0.630 nan 8.310 nan 0.000 0.480 261 A N 2.423 125.101 122.820 -0.237 0.000 1.898 261 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 261 A C 2.336 179.683 177.584 -0.394 0.000 1.181 261 A CA 1.596 53.484 52.037 -0.247 0.000 0.620 261 A CB -0.588 18.290 19.000 -0.203 0.000 0.819 261 A HN 0.464 nan 8.150 nan 0.000 0.442 262 M N -0.809 118.368 119.600 -0.705 0.000 2.200 262 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 262 M C 2.062 177.934 176.300 -0.712 0.000 1.066 262 M CA 1.577 56.319 55.300 -0.929 0.000 1.127 262 M CB -0.978 30.560 32.600 -1.771 0.000 1.379 262 M HN 0.328 nan 8.290 nan 0.000 0.420 263 K N 1.376 121.428 120.400 -0.580 0.000 1.985 263 K HA 0.003 4.323 4.320 -0.000 0.000 0.210 263 K C 1.960 178.468 176.600 -0.153 0.000 1.047 263 K CA 2.077 58.218 56.287 -0.242 0.000 0.932 263 K CB -0.917 31.517 32.500 -0.110 0.000 0.716 263 K HN 0.209 nan 8.250 nan 0.000 0.439 264 A N 0.527 123.255 122.820 -0.152 0.000 1.986 264 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 264 A C 2.248 179.773 177.584 -0.098 0.000 1.171 264 A CA 2.266 54.243 52.037 -0.101 0.000 0.640 264 A CB -0.967 17.980 19.000 -0.088 0.000 0.811 264 A HN 0.432 nan 8.150 nan 0.000 0.451 265 A N -0.036 122.701 122.820 -0.138 0.000 2.172 265 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 265 A C 2.246 179.790 177.584 -0.067 0.000 1.154 265 A CA 1.698 53.672 52.037 -0.104 0.000 0.701 265 A CB -0.679 18.238 19.000 -0.137 0.000 0.789 265 A HN 1.005 nan 8.150 nan 0.000 0.465 266 S N -0.519 115.146 115.700 -0.057 0.000 2.528 266 S HA 0.106 4.576 4.470 -0.000 0.000 0.219 266 S C 0.957 175.560 174.600 0.005 0.000 0.985 266 S CA -0.356 57.840 58.200 -0.005 0.000 0.914 266 S CB -0.050 63.170 63.200 0.034 0.000 0.776 266 S HN 0.623 nan 8.310 nan 0.000 0.526 267 R N 0.000 120.494 120.500 -0.010 0.000 2.786 267 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 267 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 267 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535