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 3n79_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQAIGILELT SIAKGMELGD AMLKSANVDL LVSKTISPGK FLLMLGGDIG DATA SEQUENCE AIQQAIETGT SQAGEMLVDS LVLANIHPSV LPAISGLNSV DKRQAVGIVE DATA SEQUENCE TWSVAACISA ADRAVKGSNV TLVRVHMAFG IGGKCYMVVA GDVSDVNNAV DATA SEQUENCE TVASESAGEK GLLVYRSVIP RPHEAMWRQM VEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 3 Q N 1.040 120.818 119.800 -0.037 0.000 2.385 3 Q HA 0.920 5.261 4.340 0.002 0.000 0.262 3 Q C -0.675 175.318 176.000 -0.011 0.000 1.050 3 Q CA -0.299 55.489 55.803 -0.025 0.000 0.903 3 Q CB 2.017 30.736 28.738 -0.031 0.000 1.325 3 Q HN 0.600 nan 8.270 nan 0.000 0.485 4 A N 0.496 123.312 122.820 -0.007 0.000 2.539 4 A HA 0.760 5.082 4.320 0.002 0.000 0.296 4 A C -1.189 176.394 177.584 -0.001 0.000 1.073 4 A CA -0.568 51.468 52.037 -0.001 0.000 0.700 4 A CB 1.159 20.159 19.000 -0.001 0.000 1.296 4 A HN 0.561 nan 8.150 nan 0.000 0.405 5 I N 1.250 121.821 120.570 0.001 0.000 2.433 5 I HA 0.571 4.742 4.170 0.002 0.000 0.292 5 I C 0.632 176.749 176.117 0.001 0.000 1.001 5 I CA -0.487 60.813 61.300 -0.001 0.000 1.119 5 I CB 2.313 40.312 38.000 -0.002 0.000 1.289 5 I HN 0.750 nan 8.210 nan 0.000 0.438 6 G N 6.824 115.624 108.800 0.000 0.000 2.415 6 G HA2 0.784 4.745 3.960 0.002 0.000 0.327 6 G HA3 0.784 4.745 3.960 0.002 0.000 0.327 6 G C -0.908 173.993 174.900 0.002 0.000 1.182 6 G CA -0.417 44.685 45.100 0.003 0.000 0.924 6 G HN 0.463 nan 8.290 nan 0.000 0.470 7 I N 1.762 122.335 120.570 0.004 0.000 2.466 7 I HA 0.399 4.570 4.170 0.002 0.000 0.289 7 I C -1.165 174.960 176.117 0.013 0.000 1.026 7 I CA -0.864 60.438 61.300 0.003 0.000 1.078 7 I CB 2.220 40.219 38.000 -0.001 0.000 1.249 7 I HN 0.253 nan 8.210 nan 0.000 0.429 8 L N 6.490 127.725 121.223 0.020 0.000 2.409 8 L HA 0.526 4.867 4.340 0.002 0.000 0.272 8 L C -0.870 176.028 176.870 0.046 0.000 0.980 8 L CA -0.098 54.763 54.840 0.035 0.000 0.826 8 L CB 1.903 43.990 42.059 0.047 0.000 1.268 8 L HN 0.632 nan 8.230 nan 0.000 0.407 9 E N 4.557 124.784 120.200 0.045 0.000 2.210 9 E HA 0.657 5.008 4.350 0.002 0.000 0.266 9 E C -1.748 174.895 176.600 0.072 0.000 0.883 9 E CA -0.677 55.756 56.400 0.054 0.000 0.761 9 E CB 1.178 30.897 29.700 0.031 0.000 1.156 9 E HN 0.534 nan 8.360 nan 0.000 0.412 10 L N 2.993 124.282 121.223 0.110 0.000 2.323 10 L HA 0.338 4.679 4.340 0.002 0.000 0.265 10 L C 1.144 178.072 176.870 0.096 0.000 1.012 10 L CA -0.587 54.311 54.840 0.097 0.000 0.820 10 L CB 1.075 43.197 42.059 0.106 0.000 1.334 10 L HN 0.728 nan 8.230 nan 0.000 0.427 11 T N -0.903 113.689 114.554 0.064 0.000 3.100 11 T HA 0.016 4.367 4.350 0.002 0.000 0.253 11 T C 0.618 175.351 174.700 0.056 0.000 1.118 11 T CA 0.521 62.654 62.100 0.056 0.000 1.058 11 T CB 0.014 68.903 68.868 0.035 0.000 0.953 11 T HN 0.456 nan 8.240 nan 0.000 0.515 12 S N -0.204 115.525 115.700 0.049 0.000 2.473 12 S HA 0.492 4.963 4.470 0.002 0.000 0.307 12 S C 1.036 175.629 174.600 -0.012 0.000 1.094 12 S CA -0.848 57.362 58.200 0.017 0.000 1.070 12 S CB 0.749 63.941 63.200 -0.013 0.000 1.019 12 S HN 0.322 nan 8.310 nan 0.000 0.480 13 I N 4.143 124.699 120.570 -0.023 0.000 2.252 13 I HA -0.057 4.114 4.170 0.002 0.000 0.245 13 I C 2.735 178.630 176.117 -0.370 0.000 1.102 13 I CA 1.387 62.596 61.300 -0.152 0.000 1.385 13 I CB -0.544 37.457 38.000 0.002 0.000 1.064 13 I HN 0.800 nan 8.210 nan 0.000 0.414 14 A N 0.797 123.500 122.820 -0.195 0.000 1.902 14 A HA -0.271 4.050 4.320 0.002 0.000 0.217 14 A C 2.280 179.745 177.584 -0.199 0.000 1.181 14 A CA 2.042 53.969 52.037 -0.184 0.000 0.623 14 A CB -0.481 18.460 19.000 -0.099 0.000 0.818 14 A HN 0.235 nan 8.150 nan 0.000 0.443 15 K N -0.037 120.272 120.400 -0.151 0.000 2.097 15 K HA -0.049 4.273 4.320 0.002 0.000 0.206 15 K C 1.902 178.403 176.600 -0.165 0.000 1.049 15 K CA 1.648 57.865 56.287 -0.116 0.000 0.933 15 K CB -0.966 31.500 32.500 -0.057 0.000 0.717 15 K HN 0.333 nan 8.250 nan 0.000 0.442 16 G N 0.520 109.145 108.800 -0.292 0.000 2.446 16 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 16 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 16 G C 1.522 176.124 174.900 -0.497 0.000 1.168 16 G CA 1.204 46.063 45.100 -0.403 0.000 0.771 16 G HN 0.300 nan 8.290 nan 0.000 0.551 17 M N 0.020 119.221 119.600 -0.666 0.000 2.132 17 M HA 0.006 4.487 4.480 0.002 0.000 0.263 17 M C 2.439 178.641 176.300 -0.163 0.000 1.065 17 M CA 1.415 56.500 55.300 -0.359 0.000 1.122 17 M CB -0.303 32.108 32.600 -0.313 0.000 1.365 17 M HN 0.386 nan 8.290 nan 0.000 0.411 18 E N 0.742 120.851 120.200 -0.151 0.000 2.058 18 E HA -0.231 4.120 4.350 0.002 0.000 0.194 18 E C 1.817 178.385 176.600 -0.052 0.000 0.997 18 E CA 1.267 57.617 56.400 -0.083 0.000 0.801 18 E CB 0.123 29.778 29.700 -0.074 0.000 0.746 18 E HN 0.263 nan 8.360 nan 0.000 0.450 19 L N 0.368 121.561 121.223 -0.050 0.000 2.156 19 L HA 0.017 4.358 4.340 0.002 0.000 0.208 19 L C 2.367 179.244 176.870 0.012 0.000 1.095 19 L CA 1.753 56.587 54.840 -0.010 0.000 0.770 19 L CB -1.196 40.867 42.059 0.007 0.000 0.914 19 L HN 0.255 nan 8.230 nan 0.000 0.439 20 G N -0.706 108.107 108.800 0.021 0.000 2.446 20 G HA2 -0.373 3.588 3.960 0.002 0.000 0.217 20 G HA3 -0.373 3.588 3.960 0.002 0.000 0.217 20 G C 1.368 176.281 174.900 0.023 0.000 1.168 20 G CA 1.056 46.185 45.100 0.050 0.000 0.771 20 G HN 0.430 nan 8.290 nan 0.000 0.551 21 D N 0.558 120.960 120.400 0.003 0.000 2.092 21 D HA -0.027 4.614 4.640 0.002 0.000 0.193 21 D C 2.716 179.016 176.300 0.000 0.000 0.994 21 D CA 1.758 55.757 54.000 -0.001 0.000 0.828 21 D CB -0.323 40.469 40.800 -0.014 0.000 0.963 21 D HN 0.253 nan 8.370 nan 0.000 0.450 22 A N -0.019 122.799 122.820 -0.003 0.000 1.908 22 A HA -0.180 4.141 4.320 0.002 0.000 0.218 22 A C 2.347 179.934 177.584 0.004 0.000 1.181 22 A CA 1.705 53.741 52.037 -0.001 0.000 0.627 22 A CB -0.638 18.360 19.000 -0.003 0.000 0.818 22 A HN 0.344 nan 8.150 nan 0.000 0.445 23 M N -0.894 118.712 119.600 0.010 0.000 2.156 23 M HA -0.037 4.445 4.480 0.002 0.000 0.264 23 M C 2.114 178.421 176.300 0.011 0.000 1.067 23 M CA 1.156 56.463 55.300 0.013 0.000 1.131 23 M CB -0.456 32.156 32.600 0.020 0.000 1.368 23 M HN 0.359 nan 8.290 nan 0.000 0.416 24 L N 0.014 121.245 121.223 0.013 0.000 2.083 24 L HA -0.224 4.117 4.340 0.002 0.000 0.209 24 L C 2.287 179.161 176.870 0.006 0.000 1.083 24 L CA 1.370 56.217 54.840 0.010 0.000 0.752 24 L CB -0.475 41.592 42.059 0.013 0.000 0.899 24 L HN 0.268 nan 8.230 nan 0.000 0.433 25 K N -0.611 119.792 120.400 0.005 0.000 2.296 25 K HA -0.069 4.252 4.320 0.002 0.000 0.200 25 K C 2.291 178.892 176.600 0.002 0.000 1.048 25 K CA 1.242 57.531 56.287 0.002 0.000 0.966 25 K CB 0.021 32.522 32.500 0.001 0.000 0.754 25 K HN 0.336 nan 8.250 nan 0.000 0.466 26 S N 0.046 115.747 115.700 0.003 0.000 2.436 26 S HA 0.129 4.600 4.470 0.002 0.000 0.228 26 S C 0.658 175.260 174.600 0.002 0.000 1.014 26 S CA 0.188 58.390 58.200 0.003 0.000 0.950 26 S CB 0.213 63.415 63.200 0.004 0.000 0.784 26 S HN 0.178 nan 8.310 nan 0.000 0.504 27 A N 0.966 123.787 122.820 0.003 0.000 2.599 27 A HA 0.642 4.963 4.320 0.002 0.000 0.290 27 A C -1.179 176.407 177.584 0.002 0.000 1.101 27 A CA -0.745 51.293 52.037 0.002 0.000 0.674 27 A CB 0.336 19.337 19.000 0.002 0.000 1.277 27 A HN 0.149 nan 8.150 nan 0.000 0.419 28 N N 0.579 119.279 118.700 0.001 0.000 2.739 28 N HA 0.377 5.118 4.740 0.002 0.000 0.266 28 N C -0.521 174.989 175.510 -0.000 0.000 1.168 28 N CA 0.445 53.495 53.050 0.000 0.000 1.055 28 N CB -0.181 38.306 38.487 -0.001 0.000 1.393 28 N HN 1.095 nan 8.380 nan 0.000 0.514 29 V N -0.501 119.414 119.914 0.002 0.000 2.962 29 V HA 0.642 4.763 4.120 0.002 0.000 0.313 29 V C -0.517 175.578 176.094 0.003 0.000 1.099 29 V CA -1.135 61.166 62.300 0.002 0.000 0.971 29 V CB 2.118 33.943 31.823 0.004 0.000 1.028 29 V HN 0.160 nan 8.190 nan 0.000 0.430 30 D N 2.486 122.886 120.400 0.001 0.000 2.177 30 D HA 0.481 5.122 4.640 0.002 0.000 0.247 30 D C -0.451 175.850 176.300 0.002 0.000 1.063 30 D CA -0.116 53.885 54.000 0.001 0.000 0.867 30 D CB 2.151 42.950 40.800 -0.002 0.000 1.168 30 D HN 0.626 nan 8.370 nan 0.000 0.445 31 L N 2.852 124.078 121.223 0.006 0.000 2.315 31 L HA 0.131 4.472 4.340 0.002 0.000 0.283 31 L C 0.545 177.413 176.870 -0.003 0.000 1.089 31 L CA 0.250 55.095 54.840 0.008 0.000 0.833 31 L CB 0.240 42.309 42.059 0.018 0.000 1.170 31 L HN 0.431 nan 8.230 nan 0.000 0.442 32 L N 4.796 126.012 121.223 -0.011 0.000 2.286 32 L HA 0.280 4.621 4.340 0.002 0.000 0.203 32 L C -0.116 176.730 176.870 -0.040 0.000 1.068 32 L CA 0.144 54.969 54.840 -0.024 0.000 0.811 32 L CB 0.085 42.127 42.059 -0.028 0.000 0.989 32 L HN 0.363 nan 8.230 nan 0.000 0.467 33 V N -1.052 118.834 119.914 -0.047 0.000 2.888 33 V HA 0.414 4.535 4.120 0.002 0.000 0.309 33 V C -0.838 175.207 176.094 -0.081 0.000 1.114 33 V CA -0.507 61.746 62.300 -0.078 0.000 0.940 33 V CB 2.042 33.800 31.823 -0.109 0.000 1.021 33 V HN 0.069 nan 8.190 nan 0.000 0.426 34 S N 4.268 119.903 115.700 -0.110 0.000 2.423 34 S HA 0.594 5.066 4.470 0.002 0.000 0.213 34 S C -1.014 173.405 174.600 -0.301 0.000 1.131 34 S CA -0.695 57.432 58.200 -0.122 0.000 1.155 34 S CB 0.236 63.497 63.200 0.102 0.000 1.202 34 S HN 0.951 nan 8.310 nan 0.000 0.441 35 K N 1.081 121.021 120.400 -0.766 0.000 2.551 35 K HA 0.586 4.907 4.320 0.002 0.000 0.269 35 K C -1.123 174.983 176.600 -0.824 0.000 0.949 35 K CA -0.870 55.056 56.287 -0.601 0.000 0.849 35 K CB 1.065 33.392 32.500 -0.287 0.000 1.411 35 K HN 0.236 nan 8.250 nan 0.000 0.432 36 T N 2.523 116.897 114.554 -0.301 0.000 2.869 36 T HA 0.340 4.691 4.350 0.002 0.000 0.295 36 T C 0.056 174.713 174.700 -0.070 0.000 0.987 36 T CA -0.418 61.640 62.100 -0.069 0.000 1.109 36 T CB 0.156 69.102 68.868 0.130 0.000 0.932 36 T HN 0.335 nan 8.240 nan 0.000 0.518 37 I N 1.843 122.394 120.570 -0.031 0.000 2.530 37 I HA 0.325 4.496 4.170 0.002 0.000 0.297 37 I C 0.787 176.929 176.117 0.042 0.000 1.011 37 I CA -0.844 60.458 61.300 0.004 0.000 1.107 37 I CB 1.684 39.680 38.000 -0.006 0.000 1.285 37 I HN 0.546 nan 8.210 nan 0.000 0.436 38 S N 6.225 121.960 115.700 0.057 0.000 2.560 38 S HA 0.173 4.644 4.470 0.002 0.000 0.284 38 S C -1.150 173.474 174.600 0.040 0.000 1.327 38 S CA -0.658 57.573 58.200 0.051 0.000 1.055 38 S CB 0.590 63.822 63.200 0.052 0.000 0.868 38 S HN 0.526 nan 8.310 nan 0.000 0.506 39 P HA 0.228 nan 4.420 nan 0.000 0.230 39 P C 0.502 177.827 177.300 0.041 0.000 1.168 39 P CA 0.747 63.866 63.100 0.031 0.000 0.793 39 P CB 0.097 31.810 31.700 0.022 0.000 0.851 40 G N -0.759 108.072 108.800 0.050 0.000 4.887 40 G HA2 0.024 3.985 3.960 0.002 0.000 0.220 40 G HA3 0.024 3.985 3.960 0.002 0.000 0.220 40 G C -0.113 174.839 174.900 0.086 0.000 0.775 40 G CA -0.462 44.677 45.100 0.065 0.000 1.041 40 G HN 0.095 nan 8.290 nan 0.000 0.627 41 K N -0.264 120.188 120.400 0.086 0.000 2.127 41 K HA 0.731 5.053 4.320 0.002 0.000 0.240 41 K C -1.340 175.365 176.600 0.174 0.000 1.024 41 K CA -0.721 55.631 56.287 0.108 0.000 0.918 41 K CB 1.379 33.920 32.500 0.068 0.000 1.108 41 K HN 0.042 nan 8.250 nan 0.000 0.485 42 F N 1.303 121.258 119.950 0.009 0.000 2.556 42 F HA 0.387 4.915 4.527 0.002 0.000 0.314 42 F C -1.491 174.312 175.800 0.004 0.000 1.106 42 F CA -1.134 56.870 58.000 0.006 0.000 0.911 42 F CB 1.265 40.268 39.000 0.004 0.000 1.190 42 F HN 0.206 nan 8.300 nan 0.000 0.448 43 L N 6.707 127.640 121.223 -0.483 0.000 2.333 43 L HA 0.699 5.040 4.340 0.002 0.000 0.280 43 L C -1.882 174.821 176.870 -0.279 0.000 1.004 43 L CA -0.442 54.239 54.840 -0.264 0.000 0.820 43 L CB 1.425 43.345 42.059 -0.231 0.000 1.247 43 L HN 0.583 nan 8.230 nan 0.000 0.416 44 L N 5.926 127.116 121.223 -0.054 0.000 2.365 44 L HA 0.647 4.988 4.340 0.002 0.000 0.273 44 L C -0.634 176.227 176.870 -0.015 0.000 1.000 44 L CA -0.390 54.450 54.840 0.002 0.000 0.819 44 L CB 1.982 44.104 42.059 0.105 0.000 1.284 44 L HN 0.633 nan 8.230 nan 0.000 0.418 45 M N 4.647 124.232 119.600 -0.025 0.000 2.327 45 M HA 0.583 5.064 4.480 0.002 0.000 0.298 45 M C -1.263 175.030 176.300 -0.010 0.000 1.065 45 M CA -0.348 54.939 55.300 -0.021 0.000 0.916 45 M CB 2.572 35.148 32.600 -0.041 0.000 1.630 45 M HN 0.371 nan 8.290 nan 0.000 0.442 46 L N 1.156 122.377 121.223 -0.004 0.000 2.341 46 L HA 1.014 5.355 4.340 0.002 0.000 0.267 46 L C 0.139 177.007 176.870 -0.004 0.000 1.009 46 L CA -0.894 53.946 54.840 -0.000 0.000 0.819 46 L CB 2.268 44.331 42.059 0.007 0.000 1.323 46 L HN 0.818 nan 8.230 nan 0.000 0.425 47 G N -0.498 108.300 108.800 -0.004 0.000 2.519 47 G HA2 0.816 4.777 3.960 0.002 0.000 0.307 47 G HA3 0.816 4.777 3.960 0.002 0.000 0.307 47 G C -0.817 174.080 174.900 -0.005 0.000 1.266 47 G CA -0.294 44.803 45.100 -0.005 0.000 0.970 47 G HN 0.949 nan 8.290 nan 0.000 0.481 48 G N 0.028 108.824 108.800 -0.007 0.000 2.343 48 G HA2 0.377 4.338 3.960 0.002 0.000 0.289 48 G HA3 0.377 4.338 3.960 0.002 0.000 0.289 48 G C -1.563 173.331 174.900 -0.009 0.000 1.295 48 G CA -0.897 44.198 45.100 -0.008 0.000 0.869 48 G HN 0.619 nan 8.290 nan 0.000 0.522 49 D N -0.333 120.062 120.400 -0.010 0.000 2.419 49 D HA 0.134 4.775 4.640 0.002 0.000 0.236 49 D C 1.626 177.922 176.300 -0.006 0.000 1.165 49 D CA -0.291 53.703 54.000 -0.010 0.000 0.882 49 D CB 1.341 42.136 40.800 -0.009 0.000 1.201 49 D HN 0.342 nan 8.370 nan 0.000 0.443 50 I N 1.890 122.457 120.570 -0.006 0.000 2.208 50 I HA -0.145 4.026 4.170 0.002 0.000 0.245 50 I C 2.085 178.201 176.117 -0.001 0.000 1.097 50 I CA 1.836 63.135 61.300 -0.003 0.000 1.363 50 I CB -0.659 37.339 38.000 -0.002 0.000 1.051 50 I HN 0.491 nan 8.210 nan 0.000 0.413 51 G N -0.082 108.717 108.800 -0.002 0.000 2.446 51 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 51 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 51 G C 1.758 176.658 174.900 -0.000 0.000 1.168 51 G CA 0.941 46.041 45.100 -0.001 0.000 0.771 51 G HN 0.630 nan 8.290 nan 0.000 0.551 52 A N 0.730 123.550 122.820 -0.001 0.000 1.902 52 A HA 0.016 4.337 4.320 0.002 0.000 0.217 52 A C 2.371 179.955 177.584 0.001 0.000 1.181 52 A CA 1.413 53.450 52.037 -0.000 0.000 0.623 52 A CB -0.290 18.709 19.000 -0.001 0.000 0.818 52 A HN 0.299 nan 8.150 nan 0.000 0.443 53 I N -0.103 120.468 120.570 0.001 0.000 2.252 53 I HA -0.239 3.932 4.170 0.002 0.000 0.245 53 I C 2.607 178.726 176.117 0.004 0.000 1.102 53 I CA 1.480 62.782 61.300 0.003 0.000 1.385 53 I CB -1.487 36.514 38.000 0.001 0.000 1.064 53 I HN 0.500 nan 8.210 nan 0.000 0.414 54 Q N -0.027 119.774 119.800 0.003 0.000 2.096 54 Q HA -0.286 4.055 4.340 0.002 0.000 0.204 54 Q C 2.190 178.193 176.000 0.004 0.000 0.982 54 Q CA 1.759 57.564 55.803 0.004 0.000 0.850 54 Q CB -0.200 28.540 28.738 0.003 0.000 0.901 54 Q HN 0.390 nan 8.270 nan 0.000 0.422 55 Q N 0.603 120.405 119.800 0.004 0.000 2.123 55 Q HA -0.073 4.269 4.340 0.002 0.000 0.199 55 Q C 1.827 177.830 176.000 0.005 0.000 0.966 55 Q CA 1.622 57.427 55.803 0.004 0.000 0.845 55 Q CB -0.335 28.404 28.738 0.003 0.000 0.907 55 Q HN 0.332 nan 8.270 nan 0.000 0.439 56 A N 0.673 123.497 122.820 0.006 0.000 1.858 56 A HA -0.132 4.189 4.320 0.002 0.000 0.216 56 A C 1.981 179.572 177.584 0.010 0.000 1.190 56 A CA 1.600 53.642 52.037 0.008 0.000 0.617 56 A CB -0.718 18.288 19.000 0.009 0.000 0.827 56 A HN 0.457 nan 8.150 nan 0.000 0.443 57 I N -0.025 120.551 120.570 0.010 0.000 2.315 57 I HA -0.176 3.995 4.170 0.002 0.000 0.248 57 I C 2.399 178.522 176.117 0.011 0.000 1.117 57 I CA 1.853 63.160 61.300 0.012 0.000 1.404 57 I CB -1.325 36.682 38.000 0.011 0.000 1.071 57 I HN 0.482 nan 8.210 nan 0.000 0.419 58 E N 1.396 121.601 120.200 0.008 0.000 2.058 58 E HA -0.196 4.155 4.350 0.002 0.000 0.194 58 E C 2.111 178.715 176.600 0.007 0.000 0.997 58 E CA 2.342 58.746 56.400 0.007 0.000 0.801 58 E CB -0.299 29.404 29.700 0.005 0.000 0.746 58 E HN 0.348 nan 8.360 nan 0.000 0.450 59 T N -0.387 114.171 114.554 0.007 0.000 2.684 59 T HA -0.152 4.199 4.350 0.002 0.000 0.267 59 T C 1.727 176.431 174.700 0.008 0.000 1.036 59 T CA 1.631 63.735 62.100 0.006 0.000 1.148 59 T CB -0.953 67.919 68.868 0.006 0.000 0.863 59 T HN 0.452 nan 8.240 nan 0.000 0.436 60 G N 1.398 110.205 108.800 0.011 0.000 2.421 60 G HA2 -0.252 3.710 3.960 0.002 0.000 0.216 60 G HA3 -0.252 3.710 3.960 0.002 0.000 0.216 60 G C 1.875 176.784 174.900 0.015 0.000 1.171 60 G CA 1.780 46.889 45.100 0.015 0.000 0.775 60 G HN 0.622 nan 8.290 nan 0.000 0.543 61 T N -1.397 113.165 114.554 0.014 0.000 2.821 61 T HA -0.121 4.230 4.350 0.002 0.000 0.267 61 T C 2.462 177.167 174.700 0.009 0.000 1.046 61 T CA 1.890 63.997 62.100 0.013 0.000 1.139 61 T CB -0.504 68.371 68.868 0.011 0.000 0.871 61 T HN 0.248 nan 8.240 nan 0.000 0.454 62 S N 1.184 116.888 115.700 0.007 0.000 2.419 62 S HA -0.124 4.347 4.470 0.002 0.000 0.233 62 S C 2.036 176.638 174.600 0.003 0.000 1.016 62 S CA 1.167 59.370 58.200 0.005 0.000 0.974 62 S CB -0.441 62.761 63.200 0.004 0.000 0.786 62 S HN 0.736 nan 8.310 nan 0.000 0.492 63 Q N -0.752 119.050 119.800 0.004 0.000 2.281 63 Q HA 0.406 4.748 4.340 0.002 0.000 0.215 63 Q C 2.088 178.089 176.000 0.001 0.000 0.867 63 Q CA 0.429 56.233 55.803 0.001 0.000 0.940 63 Q CB 0.228 28.965 28.738 -0.001 0.000 1.111 63 Q HN 0.611 nan 8.270 nan 0.000 0.513 64 A N 1.128 123.951 122.820 0.005 0.000 1.968 64 A HA 0.199 4.520 4.320 0.002 0.000 0.217 64 A C 1.418 179.005 177.584 0.005 0.000 1.169 64 A CA 1.280 53.321 52.037 0.007 0.000 0.638 64 A CB -0.791 18.218 19.000 0.015 0.000 0.812 64 A HN 0.427 nan 8.150 nan 0.000 0.446 65 G N -0.720 108.083 108.800 0.005 0.000 2.596 65 G HA2 -0.364 3.597 3.960 0.002 0.000 0.295 65 G HA3 -0.364 3.597 3.960 0.002 0.000 0.295 65 G C 0.452 175.355 174.900 0.006 0.000 1.240 65 G CA 0.656 45.758 45.100 0.004 0.000 0.985 65 G HN 0.360 nan 8.290 nan 0.000 0.555 66 E N -0.283 119.919 120.200 0.005 0.000 2.511 66 E HA 0.265 4.616 4.350 0.002 0.000 0.196 66 E C 2.339 178.945 176.600 0.009 0.000 1.066 66 E CA 0.620 57.024 56.400 0.006 0.000 0.871 66 E CB 0.016 29.718 29.700 0.004 0.000 0.863 66 E HN 0.372 nan 8.360 nan 0.000 0.520 67 M N -0.166 119.439 119.600 0.009 0.000 2.556 67 M HA 0.123 4.604 4.480 0.002 0.000 0.245 67 M C -0.062 176.251 176.300 0.022 0.000 1.128 67 M CA -0.011 55.298 55.300 0.014 0.000 1.069 67 M CB 0.217 32.823 32.600 0.009 0.000 1.469 67 M HN 0.026 nan 8.290 nan 0.000 0.494 68 L N 0.110 121.344 121.223 0.019 0.000 2.477 68 L HA 0.082 4.423 4.340 0.002 0.000 0.272 68 L C 0.688 177.571 176.870 0.023 0.000 1.157 68 L CA 0.350 55.204 54.840 0.023 0.000 0.889 68 L CB 0.483 42.552 42.059 0.018 0.000 1.158 68 L HN 0.073 nan 8.230 nan 0.000 0.473 69 V N 3.230 123.161 119.914 0.029 0.000 2.403 69 V HA 0.239 4.360 4.120 0.002 0.000 0.239 69 V C 0.321 176.428 176.094 0.021 0.000 1.041 69 V CA 1.035 63.350 62.300 0.025 0.000 1.051 69 V CB -0.212 31.630 31.823 0.032 0.000 0.704 69 V HN 0.920 nan 8.190 nan 0.000 0.472 70 D N -1.524 118.890 120.400 0.023 0.000 2.648 70 D HA 0.526 5.167 4.640 0.002 0.000 0.244 70 D C -1.254 175.058 176.300 0.020 0.000 1.244 70 D CA 0.233 54.245 54.000 0.019 0.000 0.772 70 D CB 2.280 43.091 40.800 0.018 0.000 1.379 70 D HN 0.324 nan 8.370 nan 0.000 0.428 71 S N 0.744 116.454 115.700 0.016 0.000 2.550 71 S HA 0.813 5.284 4.470 0.002 0.000 0.270 71 S C -1.922 172.686 174.600 0.013 0.000 1.145 71 S CA -0.782 57.427 58.200 0.016 0.000 0.852 71 S CB 1.753 64.963 63.200 0.016 0.000 1.119 71 S HN 0.512 nan 8.310 nan 0.000 0.465 72 L N 1.258 122.488 121.223 0.011 0.000 2.506 72 L HA 0.803 5.144 4.340 0.002 0.000 0.257 72 L C -1.838 175.037 176.870 0.009 0.000 0.964 72 L CA -0.390 54.457 54.840 0.010 0.000 0.836 72 L CB 2.226 44.291 42.059 0.010 0.000 1.384 72 L HN 0.770 nan 8.230 nan 0.000 0.410 73 V N 5.102 125.021 119.914 0.008 0.000 2.487 73 V HA 0.511 4.632 4.120 0.002 0.000 0.298 73 V C -0.539 175.560 176.094 0.007 0.000 1.028 73 V CA -0.465 61.839 62.300 0.007 0.000 0.860 73 V CB 1.704 33.531 31.823 0.006 0.000 0.991 73 V HN 0.565 nan 8.190 nan 0.000 0.427 74 L N 4.928 126.155 121.223 0.007 0.000 2.276 74 L HA 0.766 5.107 4.340 0.002 0.000 0.286 74 L C 0.534 177.409 176.870 0.008 0.000 1.024 74 L CA -0.193 54.652 54.840 0.009 0.000 0.826 74 L CB 1.418 43.482 42.059 0.009 0.000 1.211 74 L HN 0.737 nan 8.230 nan 0.000 0.422 75 A N 2.572 125.398 122.820 0.009 0.000 2.264 75 A HA 0.454 4.775 4.320 0.002 0.000 0.304 75 A C 0.623 178.213 177.584 0.010 0.000 1.100 75 A CA -0.351 51.691 52.037 0.007 0.000 0.839 75 A CB 0.416 19.419 19.000 0.006 0.000 1.121 75 A HN 0.830 nan 8.150 nan 0.000 0.496 76 N N -0.884 117.820 118.700 0.007 0.000 2.727 76 N HA -0.127 4.614 4.740 0.002 0.000 0.251 76 N C -0.765 174.758 175.510 0.022 0.000 1.040 76 N CA 0.509 53.565 53.050 0.010 0.000 0.712 76 N CB -1.155 37.340 38.487 0.012 0.000 0.912 76 N HN 0.471 nan 8.380 nan 0.000 0.545 77 I N 1.295 121.877 120.570 0.020 0.000 2.392 77 I HA 0.137 4.308 4.170 0.002 0.000 0.295 77 I C 1.217 177.366 176.117 0.053 0.000 0.985 77 I CA -0.626 60.699 61.300 0.042 0.000 1.221 77 I CB 1.087 39.105 38.000 0.031 0.000 1.366 77 I HN 0.315 nan 8.210 nan 0.000 0.467 78 H N 8.140 127.209 119.070 -0.002 0.000 3.001 78 H HA 0.015 4.572 4.556 0.002 0.000 0.334 78 H C -1.687 173.639 175.328 -0.003 0.000 1.034 78 H CA -0.525 55.521 56.048 -0.002 0.000 1.420 78 H CB 1.342 31.103 29.762 -0.001 0.000 1.405 78 H HN 0.285 nan 8.280 nan 0.000 0.593 79 P HA -0.162 nan 4.420 nan 0.000 0.219 79 P C 1.505 178.821 177.300 0.027 0.000 1.146 79 P CA 1.821 64.842 63.100 -0.132 0.000 0.808 79 P CB 0.078 31.652 31.700 -0.209 0.000 0.779 80 S N -1.533 114.307 115.700 0.234 0.000 2.474 80 S HA -0.074 4.397 4.470 0.002 0.000 0.235 80 S C 1.837 176.508 174.600 0.118 0.000 0.997 80 S CA 0.813 59.134 58.200 0.202 0.000 0.949 80 S CB -1.554 61.797 63.200 0.251 0.000 0.766 80 S HN -0.037 nan 8.310 nan 0.000 0.517 81 V N 1.303 121.292 119.914 0.124 0.000 2.515 81 V HA -0.077 4.044 4.120 0.002 0.000 0.250 81 V C 2.391 178.499 176.094 0.023 0.000 1.058 81 V CA 1.254 63.587 62.300 0.056 0.000 1.064 81 V CB -0.858 30.997 31.823 0.055 0.000 0.675 81 V HN 0.365 nan 8.190 nan 0.000 0.461 82 L N 0.573 121.810 121.223 0.023 0.000 1.976 82 L HA -0.083 4.258 4.340 0.002 0.000 0.209 82 L C 0.190 177.059 176.870 -0.003 0.000 1.071 82 L CA 2.457 57.299 54.840 0.004 0.000 0.746 82 L CB -2.027 40.032 42.059 -0.000 0.000 0.890 82 L HN 0.323 nan 8.230 nan 0.000 0.432 83 P HA -0.105 nan 4.420 nan 0.000 0.223 83 P C 1.216 178.511 177.300 -0.009 0.000 1.151 83 P CA 1.565 64.664 63.100 -0.002 0.000 0.787 83 P CB -0.007 31.696 31.700 0.005 0.000 0.788 84 A N -0.350 122.467 122.820 -0.006 0.000 2.067 84 A HA -0.068 4.253 4.320 0.002 0.000 0.219 84 A C 2.214 179.775 177.584 -0.038 0.000 1.158 84 A CA 0.900 52.925 52.037 -0.019 0.000 0.661 84 A CB -1.277 17.715 19.000 -0.014 0.000 0.801 84 A HN 0.148 nan 8.150 nan 0.000 0.452 85 I N -0.045 120.502 120.570 -0.038 0.000 2.400 85 I HA -0.141 4.030 4.170 0.002 0.000 0.248 85 I C 2.676 178.757 176.117 -0.060 0.000 1.109 85 I CA 1.333 62.598 61.300 -0.058 0.000 1.425 85 I CB -0.047 37.922 38.000 -0.052 0.000 1.094 85 I HN 0.450 nan 8.210 nan 0.000 0.425 86 S N -0.328 115.348 115.700 -0.041 0.000 2.470 86 S HA 0.231 4.702 4.470 0.002 0.000 0.225 86 S C 1.023 175.603 174.600 -0.033 0.000 1.006 86 S CA 0.475 58.652 58.200 -0.038 0.000 0.934 86 S CB 0.211 63.396 63.200 -0.025 0.000 0.778 86 S HN 0.458 nan 8.310 nan 0.000 0.517 87 G N 0.528 109.311 108.800 -0.029 0.000 2.929 87 G HA2 0.512 4.473 3.960 0.002 0.000 0.123 87 G HA3 0.512 4.473 3.960 0.002 0.000 0.123 87 G C -1.810 173.076 174.900 -0.025 0.000 1.212 87 G CA -0.775 44.311 45.100 -0.024 0.000 1.238 87 G HN 0.294 nan 8.290 nan 0.000 0.617 88 L N 1.183 122.394 121.223 -0.021 0.000 2.381 88 L HA 0.528 4.870 4.340 0.002 0.000 0.268 88 L C -0.984 175.879 176.870 -0.013 0.000 0.997 88 L CA -1.132 53.693 54.840 -0.025 0.000 0.818 88 L CB 2.215 44.255 42.059 -0.032 0.000 1.310 88 L HN 0.265 nan 8.230 nan 0.000 0.416 89 N N 0.585 119.279 118.700 -0.011 0.000 2.509 89 N HA 0.272 5.013 4.740 0.002 0.000 0.287 89 N C -0.445 175.069 175.510 0.007 0.000 1.121 89 N CA -0.381 52.670 53.050 0.003 0.000 0.977 89 N CB 1.819 40.311 38.487 0.009 0.000 1.167 89 N HN 0.636 nan 8.380 nan 0.000 0.476 90 S N -0.373 115.338 115.700 0.019 0.000 2.549 90 S HA 0.217 4.689 4.470 0.002 0.000 0.279 90 S C 0.323 174.950 174.600 0.045 0.000 1.321 90 S CA -0.846 57.373 58.200 0.032 0.000 1.054 90 S CB 0.494 63.715 63.200 0.034 0.000 0.899 90 S HN 0.253 nan 8.310 nan 0.000 0.497 91 V N 3.557 123.514 119.914 0.071 0.000 2.470 91 V HA 0.136 4.257 4.120 0.002 0.000 0.276 91 V C 0.814 176.968 176.094 0.101 0.000 1.040 91 V CA 0.017 62.382 62.300 0.108 0.000 1.008 91 V CB 0.568 32.516 31.823 0.208 0.000 0.990 91 V HN 1.103 nan 8.190 nan 0.000 0.477 92 D N 2.964 123.411 120.400 0.078 0.000 2.398 92 D HA 0.149 4.790 4.640 0.002 0.000 0.210 92 D C 0.307 176.639 176.300 0.054 0.000 1.094 92 D CA 0.082 54.116 54.000 0.058 0.000 0.839 92 D CB 0.429 41.253 40.800 0.040 0.000 0.963 92 D HN 0.466 nan 8.370 nan 0.000 0.506 93 K N -0.367 120.079 120.400 0.076 0.000 2.523 93 K HA 0.461 4.783 4.320 0.002 0.000 0.257 93 K C -0.013 176.653 176.600 0.109 0.000 0.932 93 K CA -0.712 55.613 56.287 0.063 0.000 0.812 93 K CB 2.635 35.162 32.500 0.046 0.000 1.326 93 K HN -0.241 nan 8.250 nan 0.000 0.433 94 R N 0.839 121.366 120.500 0.045 0.000 2.373 94 R HA 0.029 4.370 4.340 0.002 0.000 0.221 94 R C 1.633 177.938 176.300 0.007 0.000 0.893 94 R CA 0.087 56.191 56.100 0.006 0.000 1.049 94 R CB 0.580 30.727 30.300 -0.257 0.000 1.119 94 R HN 0.644 nan 8.270 nan 0.000 0.535 95 Q N 0.844 120.650 119.800 0.011 0.000 2.152 95 Q HA -0.095 4.247 4.340 0.002 0.000 0.206 95 Q C -0.193 175.829 176.000 0.036 0.000 0.985 95 Q CA 1.489 57.293 55.803 0.002 0.000 0.863 95 Q CB 0.252 28.992 28.738 0.004 0.000 0.904 95 Q HN 0.219 nan 8.270 nan 0.000 0.422 96 A N -0.930 121.937 122.820 0.079 0.000 2.594 96 A HA 0.614 4.935 4.320 0.002 0.000 0.295 96 A C -1.535 176.129 177.584 0.133 0.000 1.071 96 A CA -0.691 51.402 52.037 0.092 0.000 0.685 96 A CB 2.074 21.105 19.000 0.052 0.000 1.285 96 A HN 0.032 nan 8.150 nan 0.000 0.405 97 V N 0.487 120.477 119.914 0.126 0.000 2.628 97 V HA 0.811 4.933 4.120 0.002 0.000 0.306 97 V C 0.636 176.756 176.094 0.044 0.000 1.045 97 V CA 0.129 62.485 62.300 0.093 0.000 0.905 97 V CB 2.101 33.982 31.823 0.096 0.000 0.997 97 V HN 1.399 nan 8.190 nan 0.000 0.436 98 G N 3.742 112.554 108.800 0.021 0.000 2.495 98 G HA2 0.799 4.760 3.960 0.002 0.000 0.318 98 G HA3 0.799 4.760 3.960 0.002 0.000 0.318 98 G C -1.315 173.584 174.900 -0.001 0.000 1.257 98 G CA -0.509 44.592 45.100 0.001 0.000 0.962 98 G HN 0.580 nan 8.290 nan 0.000 0.483 99 I N 1.231 121.794 120.570 -0.013 0.000 2.499 99 I HA 0.396 4.567 4.170 0.002 0.000 0.288 99 I C -0.812 175.299 176.117 -0.010 0.000 1.048 99 I CA -1.063 60.238 61.300 0.001 0.000 1.062 99 I CB 2.541 40.518 38.000 -0.039 0.000 1.238 99 I HN 0.097 nan 8.210 nan 0.000 0.426 100 V N 5.159 125.091 119.914 0.030 0.000 2.483 100 V HA 0.345 4.467 4.120 0.002 0.000 0.297 100 V C -0.321 175.814 176.094 0.069 0.000 1.027 100 V CA -0.563 61.745 62.300 0.013 0.000 0.855 100 V CB 1.930 33.751 31.823 -0.003 0.000 0.995 100 V HN 0.737 nan 8.190 nan 0.000 0.424 101 E N 3.154 123.385 120.200 0.052 0.000 2.166 101 E HA 0.671 5.022 4.350 0.002 0.000 0.275 101 E C -0.444 176.153 176.600 -0.005 0.000 0.941 101 E CA -0.340 56.093 56.400 0.056 0.000 0.784 101 E CB 1.643 31.355 29.700 0.019 0.000 1.115 101 E HN 0.858 nan 8.360 nan 0.000 0.399 102 T N 0.232 114.769 114.554 -0.027 0.000 2.916 102 T HA 0.424 4.775 4.350 0.002 0.000 0.292 102 T C -0.817 173.819 174.700 -0.107 0.000 1.064 102 T CA -0.833 61.252 62.100 -0.025 0.000 1.011 102 T CB 0.564 69.459 68.868 0.045 0.000 1.152 102 T HN 0.435 nan 8.240 nan 0.000 0.510 103 W N 2.703 124.040 121.300 0.062 0.000 2.345 103 W HA 0.468 5.130 4.660 0.003 0.000 0.308 103 W C 0.633 177.176 176.519 0.039 0.000 1.273 103 W CA 0.979 58.356 57.345 0.054 0.000 1.243 103 W CB 0.475 29.961 29.460 0.044 0.000 1.260 103 W HN 1.341 nan 8.180 nan 0.000 0.509 104 S N 0.720 116.594 115.700 0.290 0.000 3.037 104 S HA -0.221 4.250 4.470 0.002 0.000 0.855 104 S C -0.349 174.302 174.600 0.085 0.000 0.983 104 S CA -0.422 57.880 58.200 0.169 0.000 1.331 104 S CB -0.734 62.554 63.200 0.147 0.000 0.947 104 S HN 0.823 nan 8.310 nan 0.000 0.240 105 V N 3.238 123.179 119.914 0.046 0.000 2.719 105 V HA 0.213 4.334 4.120 0.002 0.000 0.252 105 V C 2.823 178.924 176.094 0.010 0.000 1.065 105 V CA 2.731 65.034 62.300 0.004 0.000 1.086 105 V CB -0.980 30.826 31.823 -0.029 0.000 0.700 105 V HN 1.592 nan 8.190 nan 0.000 0.467 106 A N 0.234 123.069 122.820 0.025 0.000 1.883 106 A HA -0.128 4.193 4.320 0.002 0.000 0.217 106 A C 2.424 180.026 177.584 0.029 0.000 1.186 106 A CA 2.237 54.288 52.037 0.024 0.000 0.624 106 A CB -1.015 18.002 19.000 0.029 0.000 0.822 106 A HN 0.764 nan 8.150 nan 0.000 0.444 107 A N -1.417 121.430 122.820 0.046 0.000 1.933 107 A HA -0.180 4.141 4.320 0.002 0.000 0.218 107 A C 2.378 179.983 177.584 0.035 0.000 1.175 107 A CA 1.645 53.712 52.037 0.049 0.000 0.628 107 A CB -1.337 17.709 19.000 0.076 0.000 0.814 107 A HN 0.727 nan 8.150 nan 0.000 0.444 108 C N -0.592 118.724 119.300 0.028 0.000 2.453 108 C HA -0.040 4.422 4.460 0.002 0.000 0.277 108 C C 2.571 177.563 174.990 0.003 0.000 1.262 108 C CA 1.038 60.064 59.018 0.012 0.000 1.718 108 C CB -1.345 26.392 27.740 -0.005 0.000 2.031 108 C HN 0.606 nan 8.230 nan 0.000 0.480 109 I N 0.586 121.157 120.570 0.000 0.000 2.179 109 I HA -0.184 3.987 4.170 0.002 0.000 0.242 109 I C 2.674 178.797 176.117 0.009 0.000 1.088 109 I CA 1.914 63.214 61.300 0.000 0.000 1.357 109 I CB -0.486 37.513 38.000 -0.001 0.000 1.051 109 I HN 0.278 nan 8.210 nan 0.000 0.409 110 S N 0.599 116.307 115.700 0.014 0.000 2.382 110 S HA -0.159 4.312 4.470 0.002 0.000 0.228 110 S C 2.197 176.805 174.600 0.013 0.000 1.027 110 S CA 1.330 59.540 58.200 0.016 0.000 0.991 110 S CB -0.332 62.880 63.200 0.019 0.000 0.823 110 S HN 0.549 nan 8.310 nan 0.000 0.469 111 A N 1.455 124.282 122.820 0.012 0.000 1.898 111 A HA 0.203 4.524 4.320 0.002 0.000 0.216 111 A C 2.347 179.930 177.584 -0.002 0.000 1.181 111 A CA 1.542 53.583 52.037 0.007 0.000 0.620 111 A CB -1.018 17.989 19.000 0.011 0.000 0.819 111 A HN 0.501 nan 8.150 nan 0.000 0.442 112 A N 0.125 122.943 122.820 -0.003 0.000 1.902 112 A HA -0.186 4.136 4.320 0.002 0.000 0.217 112 A C 1.815 179.387 177.584 -0.021 0.000 1.181 112 A CA 2.155 54.184 52.037 -0.013 0.000 0.623 112 A CB -0.732 18.261 19.000 -0.012 0.000 0.818 112 A HN 0.577 nan 8.150 nan 0.000 0.443 113 D N -0.666 119.733 120.400 -0.001 0.000 2.104 113 D HA -0.176 4.465 4.640 0.002 0.000 0.194 113 D C 2.167 178.463 176.300 -0.007 0.000 0.994 113 D CA 1.576 55.584 54.000 0.012 0.000 0.830 113 D CB -0.134 40.688 40.800 0.037 0.000 0.959 113 D HN 0.412 nan 8.370 nan 0.000 0.452 114 R N -0.004 120.494 120.500 -0.003 0.000 2.096 114 R HA -0.022 4.319 4.340 0.002 0.000 0.235 114 R C 2.405 178.690 176.300 -0.024 0.000 1.127 114 R CA 1.052 57.148 56.100 -0.007 0.000 0.968 114 R CB -0.379 29.921 30.300 -0.000 0.000 0.861 114 R HN 0.219 nan 8.270 nan 0.000 0.440 115 A N 0.836 123.636 122.820 -0.032 0.000 1.858 115 A HA -0.132 4.189 4.320 0.002 0.000 0.216 115 A C 2.378 179.920 177.584 -0.071 0.000 1.190 115 A CA 1.530 53.541 52.037 -0.042 0.000 0.617 115 A CB -0.646 18.332 19.000 -0.037 0.000 0.827 115 A HN 0.114 nan 8.150 nan 0.000 0.443 116 V N 0.089 119.934 119.914 -0.115 0.000 2.343 116 V HA -0.251 3.870 4.120 0.002 0.000 0.247 116 V C 2.369 178.346 176.094 -0.195 0.000 1.051 116 V CA 2.353 64.524 62.300 -0.214 0.000 1.036 116 V CB -0.641 30.937 31.823 -0.409 0.000 0.654 116 V HN 0.547 nan 8.190 nan 0.000 0.451 117 K N 0.066 120.394 120.400 -0.120 0.000 2.288 117 K HA 0.011 4.332 4.320 0.002 0.000 0.201 117 K C 1.738 178.324 176.600 -0.023 0.000 1.048 117 K CA 1.011 57.274 56.287 -0.040 0.000 0.956 117 K CB -0.179 32.330 32.500 0.016 0.000 0.746 117 K HN 0.536 nan 8.250 nan 0.000 0.461 118 G N 0.590 109.371 108.800 -0.031 0.000 3.393 118 G HA2 0.054 4.016 3.960 0.002 0.000 0.255 118 G HA3 0.054 4.016 3.960 0.002 0.000 0.255 118 G C 0.000 174.887 174.900 -0.022 0.000 1.097 118 G CA -0.056 45.032 45.100 -0.019 0.000 0.780 118 G HN 0.256 nan 8.290 nan 0.000 0.540 119 S N -1.589 114.091 115.700 -0.032 0.000 2.790 119 S HA 0.344 4.815 4.470 0.002 0.000 0.292 119 S C -0.266 174.316 174.600 -0.030 0.000 1.197 119 S CA -0.754 57.430 58.200 -0.027 0.000 0.851 119 S CB 1.252 64.435 63.200 -0.030 0.000 1.217 119 S HN -0.030 nan 8.310 nan 0.000 0.526 120 N N 0.459 119.146 118.700 -0.022 0.000 2.275 120 N HA 0.220 4.961 4.740 0.002 0.000 0.236 120 N C 0.424 175.923 175.510 -0.019 0.000 1.154 120 N CA -0.071 52.968 53.050 -0.018 0.000 0.866 120 N CB 0.612 39.096 38.487 -0.005 0.000 1.093 120 N HN 0.638 nan 8.380 nan 0.000 0.515 121 V N -0.754 119.143 119.914 -0.028 0.000 3.185 121 V HA 0.337 4.458 4.120 0.002 0.000 0.305 121 V C 0.476 176.553 176.094 -0.027 0.000 1.090 121 V CA -0.099 62.189 62.300 -0.019 0.000 1.107 121 V CB 1.088 32.900 31.823 -0.019 0.000 1.061 121 V HN -0.050 nan 8.190 nan 0.000 0.480 122 T N 4.763 119.312 114.554 -0.007 0.000 2.771 122 T HA 0.472 4.823 4.350 0.002 0.000 0.291 122 T C -0.328 174.364 174.700 -0.014 0.000 0.954 122 T CA -0.109 61.988 62.100 -0.006 0.000 1.045 122 T CB 0.912 69.791 68.868 0.019 0.000 0.917 122 T HN 0.797 nan 8.240 nan 0.000 0.484 123 L N 6.150 127.357 121.223 -0.027 0.000 2.325 123 L HA 0.273 4.615 4.340 0.002 0.000 0.284 123 L C 0.923 177.785 176.870 -0.014 0.000 1.089 123 L CA 0.367 55.193 54.840 -0.024 0.000 0.836 123 L CB 0.252 42.291 42.059 -0.033 0.000 1.184 123 L HN 0.531 nan 8.230 nan 0.000 0.444 124 V N 5.190 125.092 119.914 -0.020 0.000 2.379 124 V HA 0.125 4.246 4.120 0.002 0.000 0.243 124 V C 0.898 176.971 176.094 -0.036 0.000 1.035 124 V CA 1.411 63.693 62.300 -0.031 0.000 1.035 124 V CB -0.682 31.105 31.823 -0.060 0.000 0.673 124 V HN 0.949 nan 8.190 nan 0.000 0.457 125 R N -1.420 119.058 120.500 -0.037 0.000 2.690 125 R HA 0.613 4.954 4.340 0.002 0.000 0.269 125 R C -2.263 174.000 176.300 -0.062 0.000 1.037 125 R CA -0.695 55.377 56.100 -0.047 0.000 0.877 125 R CB 1.910 32.178 30.300 -0.054 0.000 1.255 125 R HN -0.130 nan 8.270 nan 0.000 0.467 126 V N 1.647 121.509 119.914 -0.086 0.000 2.444 126 V HA 0.369 4.490 4.120 0.002 0.000 0.294 126 V C -1.118 174.859 176.094 -0.194 0.000 1.022 126 V CA -0.688 61.533 62.300 -0.131 0.000 0.850 126 V CB 1.356 33.122 31.823 -0.094 0.000 0.992 126 V HN 0.773 nan 8.190 nan 0.000 0.426 127 H N 4.872 123.638 119.070 -0.507 0.000 2.489 127 H HA 0.692 5.250 4.556 0.003 0.000 0.343 127 H C -0.597 174.444 175.328 -0.479 0.000 1.086 127 H CA -0.630 55.064 56.048 -0.590 0.000 1.198 127 H CB 1.538 30.681 29.762 -1.032 0.000 1.490 127 H HN 0.588 nan 8.280 nan 0.000 0.504 128 M N 4.841 123.984 119.600 -0.763 0.000 2.101 128 M HA 0.345 4.826 4.480 0.002 0.000 0.340 128 M C 0.901 176.846 176.300 -0.590 0.000 1.057 128 M CA -0.626 54.385 55.300 -0.482 0.000 0.984 128 M CB 2.009 34.418 32.600 -0.319 0.000 1.560 128 M HN 0.797 nan 8.290 nan 0.000 0.435 129 A N 3.427 126.064 122.820 -0.305 0.000 1.902 129 A HA 0.039 4.360 4.320 0.002 0.000 0.217 129 A C 0.424 177.469 177.584 -0.898 0.000 1.181 129 A CA 1.454 53.219 52.037 -0.453 0.000 0.623 129 A CB 0.047 18.947 19.000 -0.167 0.000 0.818 129 A HN 0.740 nan 8.150 nan 0.000 0.443 130 F N -1.512 118.413 119.950 -0.042 0.000 3.256 130 F HA 0.501 5.029 4.527 0.002 0.000 0.406 130 F C 0.573 176.361 175.800 -0.021 0.000 1.157 130 F CA -0.056 57.931 58.000 -0.021 0.000 1.278 130 F CB 0.540 39.554 39.000 0.024 0.000 2.424 130 F HN 0.569 nan 8.300 nan 0.000 0.675 131 G N 1.144 109.977 108.800 0.055 0.000 2.855 131 G HA2 -0.253 3.708 3.960 0.002 0.000 0.352 131 G HA3 -0.253 3.708 3.960 0.002 0.000 0.352 131 G C 0.776 175.695 174.900 0.033 0.000 1.415 131 G CA -0.285 44.833 45.100 0.030 0.000 0.871 131 G HN 1.037 nan 8.290 nan 0.000 0.543 132 I N -2.191 118.392 120.570 0.022 0.000 2.928 132 I HA 0.327 4.498 4.170 0.002 0.000 0.266 132 I C 1.981 178.141 176.117 0.072 0.000 1.234 132 I CA 1.663 62.977 61.300 0.024 0.000 1.483 132 I CB -0.196 37.809 38.000 0.008 0.000 1.097 132 I HN 0.706 nan 8.210 nan 0.000 0.455 133 G N 0.934 109.796 108.800 0.103 0.000 2.986 133 G HA2 0.387 4.348 3.960 0.002 0.000 0.213 133 G HA3 0.387 4.348 3.960 0.002 0.000 0.213 133 G C 0.768 175.837 174.900 0.283 0.000 1.156 133 G CA 0.319 45.508 45.100 0.149 0.000 0.763 133 G HN 0.535 nan 8.290 nan 0.000 0.547 134 G N 0.025 108.988 108.800 0.272 0.000 2.525 134 G HA2 0.425 4.386 3.960 0.002 0.000 0.287 134 G HA3 0.425 4.386 3.960 0.002 0.000 0.287 134 G C -0.234 174.804 174.900 0.229 0.000 1.350 134 G CA -0.708 44.619 45.100 0.377 0.000 1.039 134 G HN -0.004 nan 8.290 nan 0.000 0.513 135 K N -0.752 119.649 120.400 0.002 0.000 2.484 135 K HA 0.159 4.480 4.320 0.002 0.000 0.280 135 K C -0.426 176.154 176.600 -0.033 0.000 1.013 135 K CA 0.210 56.355 56.287 -0.236 0.000 1.029 135 K CB 0.293 32.661 32.500 -0.221 0.000 0.902 135 K HN 0.354 nan 8.250 nan 0.000 0.481 136 C N 2.767 122.044 119.300 -0.039 0.000 2.889 136 C HA 0.707 5.168 4.460 0.002 0.000 0.307 136 C C -1.002 174.033 174.990 0.075 0.000 1.251 136 C CA -0.925 58.076 59.018 -0.028 0.000 1.593 136 C CB 0.894 28.603 27.740 -0.052 0.000 2.104 136 C HN 0.882 nan 8.230 nan 0.000 0.476 137 Y N -0.220 120.074 120.300 -0.011 0.000 2.581 137 Y HA 0.765 5.316 4.550 0.003 0.000 0.337 137 Y C -0.749 175.149 175.900 -0.003 0.000 1.108 137 Y CA -1.451 56.640 58.100 -0.016 0.000 1.033 137 Y CB 0.888 39.334 38.460 -0.023 0.000 1.318 137 Y HN 0.791 nan 8.280 nan 0.000 0.459 138 M N 2.351 122.037 119.600 0.143 0.000 2.472 138 M HA 0.903 5.384 4.480 0.002 0.000 0.331 138 M C -1.932 174.451 176.300 0.138 0.000 1.170 138 M CA -0.979 54.362 55.300 0.069 0.000 1.009 138 M CB 2.178 34.793 32.600 0.025 0.000 1.672 138 M HN 0.487 nan 8.290 nan 0.000 0.453 139 V N 3.872 123.833 119.914 0.079 0.000 2.444 139 V HA 0.639 4.760 4.120 0.002 0.000 0.294 139 V C -0.160 175.938 176.094 0.006 0.000 1.022 139 V CA -0.700 61.632 62.300 0.053 0.000 0.850 139 V CB 1.525 33.372 31.823 0.041 0.000 0.992 139 V HN 0.833 nan 8.190 nan 0.000 0.426 140 V N 1.961 121.877 119.914 0.003 0.000 2.919 140 V HA 1.088 5.210 4.120 0.002 0.000 0.316 140 V C -0.118 175.984 176.094 0.013 0.000 1.077 140 V CA -0.732 61.567 62.300 -0.001 0.000 0.977 140 V CB 1.854 33.674 31.823 -0.006 0.000 1.039 140 V HN 1.209 nan 8.190 nan 0.000 0.441 141 A N 0.970 123.806 122.820 0.027 0.000 2.515 141 A HA 1.078 5.400 4.320 0.002 0.000 0.298 141 A C 0.009 177.630 177.584 0.062 0.000 1.059 141 A CA 0.005 52.084 52.037 0.070 0.000 0.698 141 A CB 1.523 20.590 19.000 0.112 0.000 1.289 141 A HN 2.571 nan 8.150 nan 0.000 0.404 142 G N 0.204 109.047 108.800 0.071 0.000 2.344 142 G HA2 0.430 4.391 3.960 0.002 0.000 0.282 142 G HA3 0.430 4.391 3.960 0.002 0.000 0.282 142 G C -1.237 173.686 174.900 0.038 0.000 1.281 142 G CA -0.099 45.029 45.100 0.047 0.000 0.877 142 G HN 1.077 nan 8.290 nan 0.000 0.494 143 D N -0.814 119.599 120.400 0.023 0.000 2.472 143 D HA 0.207 4.848 4.640 0.002 0.000 0.237 143 D C 1.645 177.953 176.300 0.014 0.000 1.141 143 D CA 0.715 54.724 54.000 0.014 0.000 0.875 143 D CB 1.644 42.449 40.800 0.008 0.000 1.192 143 D HN 0.726 nan 8.370 nan 0.000 0.450 144 V N 3.242 123.163 119.914 0.012 0.000 2.332 144 V HA -0.248 3.873 4.120 0.002 0.000 0.248 144 V C 1.930 178.027 176.094 0.005 0.000 1.055 144 V CA 2.499 64.806 62.300 0.011 0.000 1.038 144 V CB -0.432 31.397 31.823 0.009 0.000 0.651 144 V HN 0.702 nan 8.190 nan 0.000 0.450 145 S N -0.254 115.447 115.700 0.003 0.000 2.382 145 S HA -0.182 4.289 4.470 0.002 0.000 0.228 145 S C 1.647 176.246 174.600 -0.002 0.000 1.027 145 S CA 1.565 59.765 58.200 -0.001 0.000 0.991 145 S CB -0.454 62.746 63.200 -0.001 0.000 0.823 145 S HN 0.719 nan 8.310 nan 0.000 0.469 146 D N 1.026 121.426 120.400 -0.000 0.000 2.097 146 D HA -0.040 4.601 4.640 0.002 0.000 0.197 146 D C 2.067 178.364 176.300 -0.005 0.000 0.984 146 D CA 0.750 54.748 54.000 -0.003 0.000 0.826 146 D CB -0.495 40.305 40.800 0.000 0.000 0.973 146 D HN 0.176 nan 8.370 nan 0.000 0.460 147 V N 1.712 121.627 119.914 0.001 0.000 2.343 147 V HA -0.221 3.901 4.120 0.002 0.000 0.247 147 V C 2.195 178.283 176.094 -0.009 0.000 1.051 147 V CA 1.349 63.649 62.300 -0.000 0.000 1.036 147 V CB -0.446 31.384 31.823 0.012 0.000 0.654 147 V HN 0.194 nan 8.190 nan 0.000 0.451 148 N N 0.635 119.329 118.700 -0.009 0.000 2.069 148 N HA -0.201 4.540 4.740 0.002 0.000 0.191 148 N C 1.832 177.332 175.510 -0.018 0.000 1.031 148 N CA 1.894 54.935 53.050 -0.015 0.000 0.852 148 N CB -0.549 37.931 38.487 -0.012 0.000 1.018 148 N HN 0.544 nan 8.380 nan 0.000 0.423 149 N N 1.045 119.737 118.700 -0.014 0.000 2.084 149 N HA -0.073 4.668 4.740 0.002 0.000 0.190 149 N C 1.535 177.034 175.510 -0.019 0.000 1.030 149 N CA 1.643 54.684 53.050 -0.015 0.000 0.849 149 N CB -0.377 38.103 38.487 -0.012 0.000 1.012 149 N HN 0.209 nan 8.380 nan 0.000 0.423 150 A N 0.076 122.884 122.820 -0.020 0.000 1.877 150 A HA -0.071 4.251 4.320 0.002 0.000 0.216 150 A C 2.485 180.054 177.584 -0.025 0.000 1.186 150 A CA 1.768 53.791 52.037 -0.024 0.000 0.620 150 A CB -0.957 18.028 19.000 -0.025 0.000 0.822 150 A HN 0.181 nan 8.150 nan 0.000 0.443 151 V N -0.280 119.617 119.914 -0.028 0.000 2.343 151 V HA -0.220 3.901 4.120 0.002 0.000 0.247 151 V C 2.742 178.812 176.094 -0.040 0.000 1.051 151 V CA 2.436 64.713 62.300 -0.038 0.000 1.036 151 V CB -1.258 30.536 31.823 -0.049 0.000 0.654 151 V HN 0.614 nan 8.190 nan 0.000 0.451 152 T N -0.356 114.178 114.554 -0.035 0.000 2.684 152 T HA -0.209 4.142 4.350 0.002 0.000 0.267 152 T C 1.945 176.631 174.700 -0.022 0.000 1.036 152 T CA 1.821 63.903 62.100 -0.030 0.000 1.148 152 T CB -0.351 68.503 68.868 -0.024 0.000 0.863 152 T HN 0.298 nan 8.240 nan 0.000 0.436 153 V N 1.361 121.264 119.914 -0.019 0.000 2.343 153 V HA -0.095 4.026 4.120 0.002 0.000 0.247 153 V C 2.626 178.713 176.094 -0.012 0.000 1.051 153 V CA 1.979 64.271 62.300 -0.013 0.000 1.036 153 V CB -1.018 30.797 31.823 -0.013 0.000 0.654 153 V HN 0.516 nan 8.190 nan 0.000 0.451 154 A N -0.807 122.003 122.820 -0.015 0.000 1.902 154 A HA -0.174 4.147 4.320 0.002 0.000 0.217 154 A C 2.442 180.021 177.584 -0.008 0.000 1.181 154 A CA 2.308 54.339 52.037 -0.011 0.000 0.623 154 A CB -0.845 18.147 19.000 -0.013 0.000 0.818 154 A HN 0.588 nan 8.150 nan 0.000 0.443 155 S N -0.310 115.379 115.700 -0.019 0.000 2.382 155 S HA -0.153 4.318 4.470 0.002 0.000 0.228 155 S C 1.823 176.420 174.600 -0.005 0.000 1.027 155 S CA 1.486 59.675 58.200 -0.020 0.000 0.991 155 S CB -0.274 62.900 63.200 -0.043 0.000 0.823 155 S HN 0.710 nan 8.310 nan 0.000 0.469 156 E N 0.846 121.042 120.200 -0.005 0.000 2.072 156 E HA -0.104 4.247 4.350 0.002 0.000 0.191 156 E C 2.270 178.875 176.600 0.009 0.000 0.985 156 E CA 1.082 57.483 56.400 0.002 0.000 0.801 156 E CB -0.198 29.501 29.700 -0.001 0.000 0.750 156 E HN 0.390 nan 8.360 nan 0.000 0.452 157 S N 0.471 116.176 115.700 0.009 0.000 2.353 157 S HA -0.205 4.266 4.470 0.002 0.000 0.222 157 S C 2.099 176.713 174.600 0.023 0.000 1.035 157 S CA 1.438 59.647 58.200 0.014 0.000 1.025 157 S CB -0.172 63.035 63.200 0.012 0.000 0.902 157 S HN 0.329 nan 8.310 nan 0.000 0.440 158 A N 0.427 123.263 122.820 0.026 0.000 1.929 158 A HA 0.241 4.562 4.320 0.002 0.000 0.216 158 A C 2.318 179.932 177.584 0.050 0.000 1.176 158 A CA 1.525 53.588 52.037 0.043 0.000 0.628 158 A CB -1.409 17.619 19.000 0.046 0.000 0.816 158 A HN 0.642 nan 8.150 nan 0.000 0.444 159 G N 0.586 109.409 108.800 0.038 0.000 2.448 159 G HA2 -0.184 3.777 3.960 0.002 0.000 0.218 159 G HA3 -0.184 3.777 3.960 0.002 0.000 0.218 159 G C 1.369 176.291 174.900 0.037 0.000 1.135 159 G CA 0.961 46.085 45.100 0.040 0.000 0.784 159 G HN 0.799 nan 8.290 nan 0.000 0.543 160 E N 0.761 120.978 120.200 0.029 0.000 2.265 160 E HA -0.136 4.215 4.350 0.002 0.000 0.196 160 E C 1.657 178.275 176.600 0.029 0.000 0.996 160 E CA 0.990 57.405 56.400 0.025 0.000 0.832 160 E CB -0.205 29.507 29.700 0.020 0.000 0.756 160 E HN 0.408 nan 8.360 nan 0.000 0.491 161 K N -0.211 120.211 120.400 0.038 0.000 2.358 161 K HA 0.193 4.514 4.320 0.002 0.000 0.197 161 K C 0.946 177.576 176.600 0.050 0.000 1.025 161 K CA 0.359 56.670 56.287 0.041 0.000 1.104 161 K CB 0.860 33.389 32.500 0.047 0.000 0.855 161 K HN 0.260 nan 8.250 nan 0.000 0.531 162 G N 1.811 110.646 108.800 0.057 0.000 2.160 162 G HA2 -0.259 3.702 3.960 0.002 0.000 0.251 162 G HA3 -0.259 3.702 3.960 0.002 0.000 0.251 162 G C 0.423 175.396 174.900 0.121 0.000 1.008 162 G CA 0.149 45.293 45.100 0.073 0.000 0.724 162 G HN 0.303 nan 8.290 nan 0.000 0.514 163 L N -0.767 120.538 121.223 0.136 0.000 2.857 163 L HA 0.437 4.778 4.340 0.002 0.000 0.249 163 L C 0.945 177.935 176.870 0.199 0.000 1.172 163 L CA -0.539 54.430 54.840 0.215 0.000 0.980 163 L CB 0.420 42.587 42.059 0.179 0.000 1.299 163 L HN 0.262 nan 8.230 nan 0.000 0.535 164 L N -0.223 121.084 121.223 0.141 0.000 2.319 164 L HA 0.196 4.538 4.340 0.002 0.000 0.280 164 L C 0.773 177.714 176.870 0.119 0.000 1.099 164 L CA 0.537 55.435 54.840 0.096 0.000 0.828 164 L CB 1.424 43.519 42.059 0.060 0.000 1.150 164 L HN -0.166 nan 8.230 nan 0.000 0.442 165 V N 5.251 125.203 119.914 0.063 0.000 2.436 165 V HA 0.121 4.242 4.120 0.002 0.000 0.240 165 V C -0.226 175.969 176.094 0.168 0.000 1.040 165 V CA 0.591 62.927 62.300 0.060 0.000 1.052 165 V CB -0.318 31.431 31.823 -0.124 0.000 0.707 165 V HN 0.799 nan 8.190 nan 0.000 0.469 166 Y N 0.433 120.712 120.300 -0.035 0.000 2.604 166 Y HA 0.586 5.136 4.550 0.002 0.000 0.331 166 Y C -0.835 175.050 175.900 -0.026 0.000 1.158 166 Y CA -1.846 56.237 58.100 -0.028 0.000 1.056 166 Y CB 1.192 39.624 38.460 -0.047 0.000 1.330 166 Y HN 0.287 nan 8.280 nan 0.000 0.457 167 R N 2.324 122.372 120.500 -0.753 0.000 2.686 167 R HA 0.880 5.221 4.340 0.002 0.000 0.286 167 R C -1.587 174.266 176.300 -0.745 0.000 0.969 167 R CA -1.068 54.717 56.100 -0.525 0.000 0.898 167 R CB 2.238 32.352 30.300 -0.309 0.000 1.183 167 R HN 0.542 nan 8.270 nan 0.000 0.456 168 S N 1.632 117.139 115.700 -0.322 0.000 2.572 168 S HA 0.428 4.899 4.470 0.002 0.000 0.274 168 S C -1.290 173.265 174.600 -0.076 0.000 1.150 168 S CA -0.667 57.430 58.200 -0.171 0.000 0.944 168 S CB 1.782 64.994 63.200 0.021 0.000 1.071 168 S HN 0.408 nan 8.310 nan 0.000 0.479 169 V N 6.292 126.176 119.914 -0.050 0.000 2.347 169 V HA 0.543 4.664 4.120 0.002 0.000 0.280 169 V C -0.461 175.640 176.094 0.012 0.000 1.021 169 V CA -0.451 61.839 62.300 -0.016 0.000 0.847 169 V CB 1.177 32.988 31.823 -0.020 0.000 0.990 169 V HN 0.828 nan 8.190 nan 0.000 0.444 170 I N 7.437 128.025 120.570 0.030 0.000 2.555 170 I HA 0.332 4.503 4.170 0.002 0.000 0.275 170 I C -2.485 173.669 176.117 0.063 0.000 1.082 170 I CA -1.813 59.517 61.300 0.050 0.000 1.167 170 I CB 1.659 39.696 38.000 0.062 0.000 1.312 170 I HN 0.421 nan 8.210 nan 0.000 0.493 171 P HA 0.136 nan 4.420 nan 0.000 0.269 171 P C -0.377 176.953 177.300 0.050 0.000 1.209 171 P CA -0.263 62.862 63.100 0.043 0.000 0.776 171 P CB 0.380 32.096 31.700 0.026 0.000 0.876 172 R N -0.681 119.842 120.500 0.038 0.000 3.188 172 R HA -0.137 4.204 4.340 0.002 0.000 0.247 172 R C -1.828 174.502 176.300 0.050 0.000 0.918 172 R CA -0.292 55.816 56.100 0.014 0.000 0.629 172 R CB -2.247 28.051 30.300 -0.002 0.000 1.087 172 R HN 0.505 nan 8.270 nan 0.000 0.462 173 P HA -0.119 nan 4.420 nan 0.000 0.265 173 P C 0.129 177.522 177.300 0.155 0.000 1.187 173 P CA 0.352 63.559 63.100 0.179 0.000 0.766 173 P CB 0.391 32.286 31.700 0.325 0.000 0.820 174 H N 2.669 121.787 119.070 0.080 0.000 2.948 174 H HA -0.067 4.488 4.556 -0.002 0.000 0.351 174 H C 1.303 176.682 175.328 0.086 0.000 1.079 174 H CA 0.466 56.547 56.048 0.056 0.000 1.407 174 H CB 0.988 30.776 29.762 0.042 0.000 1.373 174 H HN 0.479 nan 8.280 nan 0.000 0.605 175 E N 3.361 123.379 120.200 -0.303 0.000 2.160 175 E HA -0.139 4.212 4.350 0.002 0.000 0.195 175 E C 1.664 178.355 176.600 0.151 0.000 0.991 175 E CA 1.488 57.839 56.400 -0.083 0.000 0.810 175 E CB -0.204 29.375 29.700 -0.201 0.000 0.742 175 E HN 0.524 nan 8.360 nan 0.000 0.466 176 A N -0.015 123.025 122.820 0.368 0.000 2.208 176 A HA 0.168 4.489 4.320 0.002 0.000 0.209 176 A C 1.787 179.491 177.584 0.199 0.000 1.161 176 A CA 0.714 52.919 52.037 0.281 0.000 0.782 176 A CB -0.097 19.065 19.000 0.269 0.000 0.816 176 A HN 0.195 nan 8.150 nan 0.000 0.477 177 M N -2.098 117.643 119.600 0.235 0.000 2.421 177 M HA 0.084 4.565 4.480 0.002 0.000 0.258 177 M C 1.700 178.088 176.300 0.146 0.000 1.122 177 M CA -0.166 55.219 55.300 0.141 0.000 1.078 177 M CB -0.925 31.747 32.600 0.119 0.000 1.380 177 M HN 0.837 nan 8.290 nan 0.000 0.499 178 W N 2.389 123.709 121.300 0.033 0.000 2.333 178 W HA -0.252 4.409 4.660 0.002 0.000 0.316 178 W C 2.136 178.659 176.519 0.005 0.000 1.215 178 W CA 1.835 59.188 57.345 0.013 0.000 1.278 178 W CB -0.451 29.011 29.460 0.003 0.000 1.154 178 W HN 0.251 nan 8.180 nan 0.000 0.486 179 R N 0.679 121.168 120.500 -0.019 0.000 2.091 179 R HA -0.270 4.071 4.340 0.002 0.000 0.238 179 R C 2.582 178.764 176.300 -0.197 0.000 1.136 179 R CA 2.308 58.321 56.100 -0.145 0.000 0.959 179 R CB -0.842 29.471 30.300 0.021 0.000 0.856 179 R HN 0.341 nan 8.270 nan 0.000 0.437 180 Q N 0.070 119.798 119.800 -0.119 0.000 2.084 180 Q HA -0.186 4.156 4.340 0.002 0.000 0.202 180 Q C 2.081 177.979 176.000 -0.170 0.000 0.978 180 Q CA 1.917 57.648 55.803 -0.121 0.000 0.844 180 Q CB -0.028 28.662 28.738 -0.079 0.000 0.898 180 Q HN 0.413 nan 8.270 nan 0.000 0.426 181 M N -0.040 119.437 119.600 -0.206 0.000 2.065 181 M HA -0.164 4.317 4.480 0.002 0.000 0.259 181 M C 2.177 178.296 176.300 -0.302 0.000 1.069 181 M CA 1.867 57.029 55.300 -0.229 0.000 1.110 181 M CB -0.139 32.330 32.600 -0.219 0.000 1.328 181 M HN 0.335 nan 8.290 nan 0.000 0.405 182 V N -3.574 116.027 119.914 -0.522 0.000 3.506 182 V HA 0.079 4.200 4.120 0.002 0.000 0.263 182 V C 1.104 177.021 176.094 -0.296 0.000 1.203 182 V CA 0.917 62.918 62.300 -0.498 0.000 1.133 182 V CB -0.388 30.918 31.823 -0.863 0.000 0.802 182 V HN 0.441 nan 8.190 nan 0.000 0.459 183 E N 0.703 120.754 120.200 -0.248 0.000 2.441 183 E HA 0.488 4.839 4.350 0.002 0.000 0.212 183 E C 1.190 177.717 176.600 -0.122 0.000 0.840 183 E CA 0.471 56.782 56.400 -0.150 0.000 1.143 183 E CB 1.161 30.790 29.700 -0.119 0.000 1.153 183 E HN 0.755 nan 8.360 nan 0.000 0.539 184 G N 0.000 108.715 108.800 -0.142 0.000 5.446 184 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 184 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 184 G CA 0.000 45.008 45.100 -0.154 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925