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 2ztc_1_D DATA FIRST_RESID -5 DATA SEQUENCE GRGSEFMIAS VRGEVLEVAL DHVVIEAAGV GYRVNATPAT LATLRQGTEA DATA SEQUENCE RLITAMIVRE DSMTLYGFPD GETRDLFLTL LSVSGVGPRL AMAALAVHDA DATA SEQUENCE PALRQVLADG NVAALTRVPG IGKRGAERMV LELRDKVXXX XXXXXXXXXX DATA SEQUENCE HAVRSPVVEA LVGLGFAAKQ AEEATDTVLA ANHDATTSSA LRSALSLLGK DATA SEQUENCE A 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -5 G C 0.000 174.899 174.900 -0.002 0.000 0.946 -5 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 -4 R N 1.020 121.519 120.500 -0.001 0.000 2.267 -4 R HA 0.725 5.064 4.340 -0.001 0.000 0.319 -4 R C 0.675 176.974 176.300 -0.002 0.000 1.067 -4 R CA 0.127 56.224 56.100 -0.004 0.000 0.936 -4 R CB 0.262 30.559 30.300 -0.004 0.000 1.006 -4 R HN 1.045 nan 8.270 nan 0.000 0.452 -3 G N 0.032 108.829 108.800 -0.005 0.000 2.360 -3 G HA2 0.455 4.414 3.960 -0.001 0.000 0.279 -3 G HA3 0.455 4.414 3.960 -0.001 0.000 0.279 -3 G C 0.856 175.757 174.900 0.002 0.000 1.189 -3 G CA 0.613 45.713 45.100 -0.000 0.000 0.941 -3 G HN 1.197 nan 8.290 nan 0.000 0.445 -2 S N 0.813 116.520 115.700 0.012 0.000 2.784 -2 S HA 0.610 5.079 4.470 -0.001 0.000 0.266 -2 S C 0.968 175.585 174.600 0.029 0.000 1.079 -2 S CA 0.854 59.063 58.200 0.016 0.000 0.989 -2 S CB 0.239 63.446 63.200 0.012 0.000 0.926 -2 S HN 1.033 nan 8.310 nan 0.000 0.497 -1 E N 0.306 120.524 120.200 0.030 0.000 2.134 -1 E HA 0.714 5.063 4.350 -0.001 0.000 0.278 -1 E C -0.423 176.202 176.600 0.042 0.000 0.959 -1 E CA -0.651 55.769 56.400 0.034 0.000 0.783 -1 E CB -0.068 29.648 29.700 0.027 0.000 1.095 -1 E HN 1.271 nan 8.360 nan 0.000 0.399 0 F N 0.472 120.451 119.950 0.049 0.000 2.846 0 F HA 0.817 5.343 4.527 -0.001 0.000 0.388 0 F C 1.347 177.173 175.800 0.044 0.000 1.259 0 F CA -0.070 57.964 58.000 0.055 0.000 1.118 0 F CB 1.522 40.568 39.000 0.078 0.000 1.512 0 F HN 0.719 nan 8.300 nan 0.000 0.502 1 M N -0.195 119.431 119.600 0.043 0.000 2.724 1 M HA 0.426 4.905 4.480 -0.001 0.000 0.231 1 M C -0.400 175.910 176.300 0.017 0.000 1.568 1 M CA 0.710 56.028 55.300 0.029 0.000 1.153 1 M CB 0.739 33.357 32.600 0.030 0.000 1.345 1 M HN 0.447 nan 8.290 nan 0.000 0.555 2 I N 2.114 122.693 120.570 0.014 0.000 2.291 2 I HA 0.216 4.386 4.170 -0.001 0.000 0.292 2 I C 0.565 176.680 176.117 -0.003 0.000 1.064 2 I CA -0.284 61.004 61.300 -0.020 0.000 1.269 2 I CB 1.301 39.269 38.000 -0.054 0.000 1.418 2 I HN 0.349 nan 8.210 nan 0.000 0.485 3 A N 5.014 127.830 122.820 -0.007 0.000 2.348 3 A HA 0.372 4.691 4.320 -0.001 0.000 0.224 3 A C 0.515 178.104 177.584 0.009 0.000 1.227 3 A CA 0.156 52.204 52.037 0.019 0.000 0.885 3 A CB 0.102 19.115 19.000 0.021 0.000 0.933 3 A HN 0.739 nan 8.150 nan 0.000 0.506 4 S N -2.090 113.591 115.700 -0.032 0.000 2.614 4 S HA 0.513 4.982 4.470 -0.001 0.000 0.280 4 S C -1.408 173.128 174.600 -0.108 0.000 1.111 4 S CA -0.518 57.656 58.200 -0.043 0.000 0.847 4 S CB 0.931 64.118 63.200 -0.022 0.000 1.079 4 S HN 0.631 nan 8.310 nan 0.000 0.452 5 V N 1.511 121.360 119.914 -0.108 0.000 2.623 5 V HA 0.703 4.822 4.120 -0.001 0.000 0.304 5 V C -0.359 175.687 176.094 -0.080 0.000 1.054 5 V CA -0.602 61.605 62.300 -0.155 0.000 0.882 5 V CB 1.846 33.541 31.823 -0.214 0.000 1.002 5 V HN 0.937 nan 8.190 nan 0.000 0.424 6 R N 1.970 122.430 120.500 -0.065 0.000 2.513 6 R HA 0.805 5.144 4.340 -0.001 0.000 0.301 6 R C -0.040 176.254 176.300 -0.009 0.000 0.968 6 R CA -0.112 55.971 56.100 -0.028 0.000 0.872 6 R CB 2.302 32.589 30.300 -0.022 0.000 1.177 6 R HN 1.059 nan 8.270 nan 0.000 0.444 7 G N 1.391 110.195 108.800 0.005 0.000 2.428 7 G HA2 0.022 3.982 3.960 -0.001 0.000 0.305 7 G HA3 0.022 3.982 3.960 -0.001 0.000 0.305 7 G C -1.649 173.262 174.900 0.018 0.000 1.260 7 G CA -0.642 44.470 45.100 0.021 0.000 0.853 7 G HN 0.457 nan 8.290 nan 0.000 0.480 8 E N 0.044 120.257 120.200 0.022 0.000 2.227 8 E HA 0.465 4.814 4.350 -0.001 0.000 0.282 8 E C -0.275 176.336 176.600 0.017 0.000 1.015 8 E CA -0.515 55.894 56.400 0.016 0.000 0.823 8 E CB 1.436 31.144 29.700 0.013 0.000 1.081 8 E HN 0.239 nan 8.360 nan 0.000 0.396 9 V N 7.067 126.987 119.914 0.010 0.000 2.446 9 V HA -0.025 4.095 4.120 -0.001 0.000 0.276 9 V C 1.252 177.351 176.094 0.008 0.000 1.030 9 V CA 0.328 62.633 62.300 0.009 0.000 1.033 9 V CB 0.467 32.290 31.823 0.001 0.000 0.993 9 V HN 0.799 nan 8.190 nan 0.000 0.477 10 L N 2.991 124.221 121.223 0.013 0.000 2.408 10 L HA 0.382 4.721 4.340 -0.001 0.000 0.215 10 L C 0.936 177.811 176.870 0.008 0.000 1.081 10 L CA 0.644 55.490 54.840 0.010 0.000 0.840 10 L CB 0.324 42.391 42.059 0.012 0.000 1.002 10 L HN 0.738 nan 8.230 nan 0.000 0.468 11 E N 0.153 120.359 120.200 0.011 0.000 2.388 11 E HA 0.310 4.659 4.350 -0.001 0.000 0.289 11 E C -1.772 174.820 176.600 -0.014 0.000 0.944 11 E CA -0.314 56.089 56.400 0.005 0.000 0.792 11 E CB 2.583 32.303 29.700 0.033 0.000 1.239 11 E HN -0.237 nan 8.360 nan 0.000 0.412 12 V N 3.209 123.096 119.914 -0.047 0.000 2.350 12 V HA 0.682 4.802 4.120 -0.001 0.000 0.285 12 V C 0.423 176.430 176.094 -0.145 0.000 1.014 12 V CA -0.202 62.048 62.300 -0.084 0.000 0.831 12 V CB 0.581 32.368 31.823 -0.060 0.000 1.000 12 V HN 0.780 nan 8.190 nan 0.000 0.433 13 A N 4.413 127.064 122.820 -0.282 0.000 3.068 13 A HA 0.805 5.124 4.320 -0.001 0.000 0.229 13 A C 0.779 178.211 177.584 -0.254 0.000 1.561 13 A CA -0.487 51.340 52.037 -0.350 0.000 0.876 13 A CB 0.634 19.189 19.000 -0.741 0.000 1.700 13 A HN 0.716 nan 8.150 nan 0.000 0.535 14 L N -0.575 120.515 121.223 -0.222 0.000 2.513 14 L HA 0.132 4.471 4.340 -0.001 0.000 0.222 14 L C 0.683 177.490 176.870 -0.105 0.000 1.096 14 L CA 1.031 55.796 54.840 -0.124 0.000 0.857 14 L CB -0.031 41.982 42.059 -0.076 0.000 1.026 14 L HN 0.877 nan 8.230 nan 0.000 0.469 15 D N -1.976 118.336 120.400 -0.146 0.000 2.525 15 D HA 0.052 4.692 4.640 -0.001 0.000 0.231 15 D C 0.335 176.647 176.300 0.019 0.000 1.216 15 D CA -0.054 53.927 54.000 -0.031 0.000 0.813 15 D CB 0.312 41.142 40.800 0.050 0.000 1.108 15 D HN 0.390 nan 8.370 nan 0.000 0.524 16 H N -2.600 116.433 119.070 -0.062 0.000 2.887 16 H HA 0.620 5.175 4.556 -0.001 0.000 0.290 16 H C -1.994 173.291 175.328 -0.072 0.000 1.429 16 H CA -0.916 55.080 56.048 -0.087 0.000 1.137 16 H CB 1.318 31.023 29.762 -0.094 0.000 1.824 16 H HN -0.063 nan 8.280 nan 0.000 0.520 17 V N 0.376 120.376 119.914 0.143 0.000 3.159 17 V HA 0.540 4.659 4.120 -0.001 0.000 0.308 17 V C -1.392 174.782 176.094 0.134 0.000 1.190 17 V CA -0.643 61.707 62.300 0.082 0.000 1.037 17 V CB 2.271 34.093 31.823 -0.002 0.000 1.060 17 V HN 0.641 nan 8.190 nan 0.000 0.437 18 V N 5.755 125.722 119.914 0.088 0.000 2.325 18 V HA 0.496 4.616 4.120 -0.001 0.000 0.280 18 V C -0.154 175.970 176.094 0.049 0.000 1.016 18 V CA -0.267 62.071 62.300 0.065 0.000 0.818 18 V CB 1.100 32.956 31.823 0.055 0.000 1.019 18 V HN 0.643 nan 8.190 nan 0.000 0.434 19 I N 3.712 124.320 120.570 0.063 0.000 2.342 19 I HA 0.312 4.482 4.170 -0.001 0.000 0.291 19 I C 0.578 176.765 176.117 0.117 0.000 1.010 19 I CA -0.092 61.248 61.300 0.067 0.000 1.308 19 I CB 1.285 39.313 38.000 0.047 0.000 1.400 19 I HN 0.638 nan 8.210 nan 0.000 0.488 20 E N 6.710 126.960 120.200 0.084 0.000 2.014 20 E HA 0.500 4.850 4.350 -0.001 0.000 0.275 20 E C -0.838 175.829 176.600 0.111 0.000 0.997 20 E CA -0.618 55.837 56.400 0.093 0.000 0.804 20 E CB 0.839 30.564 29.700 0.042 0.000 1.090 20 E HN 0.708 nan 8.360 nan 0.000 0.401 21 A N 4.006 126.949 122.820 0.205 0.000 2.290 21 A HA 0.706 5.026 4.320 -0.001 0.000 0.310 21 A C 0.806 178.488 177.584 0.162 0.000 1.202 21 A CA 0.236 52.370 52.037 0.161 0.000 0.837 21 A CB 0.748 19.820 19.000 0.120 0.000 1.139 21 A HN 1.166 nan 8.150 nan 0.000 0.509 22 A N 2.324 125.197 122.820 0.089 0.000 5.122 22 A HA -0.140 4.180 4.320 -0.001 0.000 0.315 22 A C 1.793 179.405 177.584 0.047 0.000 1.926 22 A CA 2.023 54.099 52.037 0.064 0.000 0.712 22 A CB -1.581 17.466 19.000 0.079 0.000 1.325 22 A HN 2.340 nan 8.150 nan 0.000 0.371 23 G N -1.682 107.138 108.800 0.035 0.000 2.944 23 G HA2 0.475 4.435 3.960 -0.001 0.000 0.220 23 G HA3 0.475 4.435 3.960 -0.001 0.000 0.220 23 G C 0.272 175.160 174.900 -0.021 0.000 1.100 23 G CA 1.061 46.165 45.100 0.006 0.000 0.780 23 G HN 1.301 nan 8.290 nan 0.000 0.539 24 V N 1.557 121.454 119.914 -0.029 0.000 2.530 24 V HA 0.556 4.675 4.120 -0.001 0.000 0.282 24 V C 0.885 176.881 176.094 -0.163 0.000 1.048 24 V CA -0.323 61.870 62.300 -0.178 0.000 0.997 24 V CB 1.276 32.860 31.823 -0.398 0.000 0.987 24 V HN 0.148 nan 8.190 nan 0.000 0.477 25 G N 4.218 112.903 108.800 -0.192 0.000 2.546 25 G HA2 0.420 4.380 3.960 -0.001 0.000 0.320 25 G HA3 0.420 4.380 3.960 -0.001 0.000 0.320 25 G C -0.686 174.105 174.900 -0.183 0.000 0.984 25 G CA -0.235 44.804 45.100 -0.100 0.000 1.183 25 G HN 0.577 nan 8.290 nan 0.000 0.443 26 Y N 1.197 121.474 120.300 -0.038 0.000 2.377 26 Y HA 0.220 4.770 4.550 -0.001 0.000 0.330 26 Y C 1.193 177.052 175.900 -0.069 0.000 1.108 26 Y CA -0.366 57.702 58.100 -0.053 0.000 1.308 26 Y CB 0.953 39.384 38.460 -0.047 0.000 1.216 26 Y HN 0.458 nan 8.280 nan 0.000 0.518 27 R N 3.961 124.468 120.500 0.012 0.000 2.202 27 R HA 0.527 4.866 4.340 -0.001 0.000 0.334 27 R C -1.513 174.732 176.300 -0.092 0.000 1.036 27 R CA -0.585 55.475 56.100 -0.067 0.000 0.878 27 R CB 0.300 30.486 30.300 -0.190 0.000 1.067 27 R HN 0.604 nan 8.270 nan 0.000 0.457 28 V N 2.260 122.125 119.914 -0.081 0.000 2.448 28 V HA 0.491 4.610 4.120 -0.001 0.000 0.295 28 V C -0.576 175.420 176.094 -0.163 0.000 1.025 28 V CA -1.279 60.924 62.300 -0.161 0.000 0.859 28 V CB 1.612 33.353 31.823 -0.137 0.000 0.988 28 V HN 0.684 nan 8.190 nan 0.000 0.431 29 N N 2.679 121.207 118.700 -0.288 0.000 2.483 29 N HA 0.844 5.583 4.740 -0.001 0.000 0.269 29 N C -0.094 175.289 175.510 -0.211 0.000 1.209 29 N CA 0.250 53.191 53.050 -0.183 0.000 0.969 29 N CB 1.834 40.182 38.487 -0.232 0.000 1.173 29 N HN 1.306 nan 8.380 nan 0.000 0.475 30 A N -0.478 122.264 122.820 -0.130 0.000 2.597 30 A HA 0.493 4.812 4.320 -0.001 0.000 0.292 30 A C -0.376 177.160 177.584 -0.080 0.000 1.057 30 A CA -0.876 51.047 52.037 -0.189 0.000 0.674 30 A CB 0.353 19.241 19.000 -0.186 0.000 1.278 30 A HN 0.611 nan 8.150 nan 0.000 0.416 31 T N -0.169 114.352 114.554 -0.055 0.000 2.913 31 T HA 0.493 4.842 4.350 -0.001 0.000 0.297 31 T C -1.772 172.920 174.700 -0.013 0.000 1.029 31 T CA -1.163 60.939 62.100 0.003 0.000 1.104 31 T CB 0.844 69.743 68.868 0.052 0.000 0.964 31 T HN 0.241 nan 8.240 nan 0.000 0.532 32 P HA -0.164 nan 4.420 nan 0.000 0.217 32 P C 1.726 179.020 177.300 -0.010 0.000 1.151 32 P CA 1.768 64.856 63.100 -0.020 0.000 0.849 32 P CB -0.397 31.294 31.700 -0.016 0.000 0.787 33 A N -0.582 122.242 122.820 0.006 0.000 1.859 33 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 33 A C 2.314 179.907 177.584 0.015 0.000 1.198 33 A CA 2.992 55.039 52.037 0.017 0.000 0.629 33 A CB -1.918 17.104 19.000 0.037 0.000 0.830 33 A HN 0.199 nan 8.150 nan 0.000 0.446 34 T N 0.617 115.180 114.554 0.015 0.000 2.652 34 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 34 T C 1.819 176.508 174.700 -0.018 0.000 1.039 34 T CA 1.569 63.671 62.100 0.003 0.000 1.153 34 T CB -0.524 68.332 68.868 -0.021 0.000 0.863 34 T HN 0.361 nan 8.240 nan 0.000 0.428 35 L N 0.928 122.131 121.223 -0.034 0.000 2.189 35 L HA -0.156 4.183 4.340 -0.001 0.000 0.214 35 L C 3.019 179.870 176.870 -0.031 0.000 1.097 35 L CA 0.990 55.804 54.840 -0.044 0.000 0.764 35 L CB -0.786 41.236 42.059 -0.061 0.000 0.900 35 L HN 0.268 nan 8.230 nan 0.000 0.436 36 A N -0.673 122.134 122.820 -0.021 0.000 1.908 36 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 36 A C 2.437 180.014 177.584 -0.011 0.000 1.181 36 A CA 2.527 54.555 52.037 -0.015 0.000 0.627 36 A CB -0.897 18.099 19.000 -0.006 0.000 0.818 36 A HN 0.366 nan 8.150 nan 0.000 0.445 37 T N -0.788 113.762 114.554 -0.007 0.000 3.035 37 T HA 0.164 4.513 4.350 -0.001 0.000 0.268 37 T C 0.558 175.253 174.700 -0.007 0.000 1.109 37 T CA 0.091 62.188 62.100 -0.003 0.000 1.119 37 T CB -0.602 68.268 68.868 0.003 0.000 0.900 37 T HN 0.293 nan 8.240 nan 0.000 0.503 38 L N 1.960 123.175 121.223 -0.014 0.000 2.395 38 L HA 0.504 4.844 4.340 -0.001 0.000 0.269 38 L C 0.315 177.175 176.870 -0.016 0.000 1.133 38 L CA -0.585 54.246 54.840 -0.015 0.000 0.812 38 L CB 0.845 42.891 42.059 -0.022 0.000 1.125 38 L HN 0.088 nan 8.230 nan 0.000 0.452 39 R N 2.905 123.398 120.500 -0.012 0.000 2.502 39 R HA 0.229 4.569 4.340 -0.001 0.000 0.298 39 R C -0.758 175.537 176.300 -0.009 0.000 1.018 39 R CA -0.677 55.416 56.100 -0.011 0.000 0.899 39 R CB 1.403 31.698 30.300 -0.008 0.000 1.181 39 R HN 0.670 nan 8.270 nan 0.000 0.444 40 Q N 3.114 122.907 119.800 -0.011 0.000 2.286 40 Q HA 0.214 4.553 4.340 -0.001 0.000 0.290 40 Q C 0.526 176.523 176.000 -0.005 0.000 1.049 40 Q CA 1.815 57.613 55.803 -0.008 0.000 0.923 40 Q CB 0.598 29.330 28.738 -0.010 0.000 1.183 40 Q HN 0.973 nan 8.270 nan 0.000 0.383 41 G N 2.689 111.488 108.800 -0.002 0.000 2.213 41 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.226 41 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.226 41 G C 0.069 174.969 174.900 0.000 0.000 0.992 41 G CA 0.090 45.190 45.100 -0.001 0.000 0.632 41 G HN 0.680 nan 8.290 nan 0.000 0.511 42 T N 0.851 115.405 114.554 -0.000 0.000 2.928 42 T HA 0.522 4.871 4.350 -0.001 0.000 0.284 42 T C 0.088 174.789 174.700 0.002 0.000 1.008 42 T CA 0.002 62.102 62.100 0.000 0.000 1.057 42 T CB 2.079 70.947 68.868 -0.001 0.000 1.018 42 T HN 0.459 nan 8.240 nan 0.000 0.493 43 E N 1.060 121.261 120.200 0.003 0.000 2.338 43 E HA 0.520 4.869 4.350 -0.001 0.000 0.272 43 E C -0.846 175.755 176.600 0.002 0.000 1.029 43 E CA -0.632 55.770 56.400 0.004 0.000 0.872 43 E CB 0.487 30.190 29.700 0.004 0.000 1.015 43 E HN 0.705 nan 8.360 nan 0.000 0.417 44 A N 4.365 127.186 122.820 0.001 0.000 2.587 44 A HA 0.640 4.960 4.320 -0.001 0.000 0.293 44 A C -1.209 176.372 177.584 -0.005 0.000 1.087 44 A CA -0.829 51.207 52.037 -0.002 0.000 0.692 44 A CB 1.765 20.763 19.000 -0.003 0.000 1.291 44 A HN 0.712 nan 8.150 nan 0.000 0.407 45 R N 0.604 121.101 120.500 -0.005 0.000 2.575 45 R HA 0.707 5.046 4.340 -0.001 0.000 0.293 45 R C -2.259 174.037 176.300 -0.006 0.000 0.983 45 R CA -0.555 55.539 56.100 -0.009 0.000 0.887 45 R CB 1.246 31.542 30.300 -0.007 0.000 1.184 45 R HN 0.552 nan 8.270 nan 0.000 0.445 46 L N 5.015 126.229 121.223 -0.015 0.000 2.362 46 L HA 0.465 4.805 4.340 -0.001 0.000 0.275 46 L C -0.882 175.994 176.870 0.010 0.000 0.998 46 L CA -0.761 54.074 54.840 -0.008 0.000 0.820 46 L CB 1.814 43.845 42.059 -0.046 0.000 1.270 46 L HN 0.622 nan 8.230 nan 0.000 0.415 47 I N 2.823 123.431 120.570 0.062 0.000 2.396 47 I HA 0.317 4.486 4.170 -0.001 0.000 0.289 47 I C 0.726 176.942 176.117 0.164 0.000 1.056 47 I CA 0.225 61.581 61.300 0.094 0.000 1.365 47 I CB 0.906 38.971 38.000 0.109 0.000 1.407 47 I HN 0.702 nan 8.210 nan 0.000 0.509 48 T N 3.372 117.994 114.554 0.113 0.000 2.932 48 T HA 0.940 5.289 4.350 -0.001 0.000 0.289 48 T C -0.518 174.290 174.700 0.180 0.000 1.039 48 T CA -0.903 61.267 62.100 0.117 0.000 1.024 48 T CB 1.897 70.771 68.868 0.010 0.000 1.090 48 T HN 0.653 nan 8.240 nan 0.000 0.496 49 A N 2.576 125.540 122.820 0.239 0.000 2.355 49 A HA 0.753 5.072 4.320 -0.001 0.000 0.317 49 A C -0.496 177.247 177.584 0.266 0.000 1.094 49 A CA -1.026 51.175 52.037 0.273 0.000 0.764 49 A CB 1.402 20.650 19.000 0.414 0.000 1.230 49 A HN 1.087 nan 8.150 nan 0.000 0.448 50 M N 3.401 123.128 119.600 0.211 0.000 2.227 50 M HA 0.691 5.171 4.480 -0.001 0.000 0.335 50 M C -1.873 174.551 176.300 0.206 0.000 1.053 50 M CA -0.414 54.992 55.300 0.178 0.000 0.973 50 M CB 0.726 33.388 32.600 0.104 0.000 1.623 50 M HN 0.581 nan 8.290 nan 0.000 0.434 51 I N 6.448 127.159 120.570 0.236 0.000 2.410 51 I HA 0.421 4.590 4.170 -0.001 0.000 0.286 51 I C -0.724 175.481 176.117 0.145 0.000 1.009 51 I CA -1.049 60.378 61.300 0.212 0.000 1.111 51 I CB 1.789 39.970 38.000 0.301 0.000 1.262 51 I HN 0.561 nan 8.210 nan 0.000 0.443 52 V N 3.481 123.458 119.914 0.104 0.000 2.513 52 V HA 0.765 4.885 4.120 -0.001 0.000 0.299 52 V C -0.480 175.653 176.094 0.065 0.000 1.035 52 V CA -0.552 61.794 62.300 0.076 0.000 0.889 52 V CB 1.874 33.733 31.823 0.060 0.000 0.988 52 V HN 0.800 nan 8.190 nan 0.000 0.440 53 R N 1.479 122.013 120.500 0.056 0.000 2.869 53 R HA 0.434 4.773 4.340 -0.001 0.000 0.263 53 R C 1.130 177.451 176.300 0.035 0.000 1.066 53 R CA -0.116 56.011 56.100 0.046 0.000 0.960 53 R CB 1.605 31.936 30.300 0.052 0.000 1.221 53 R HN 0.923 nan 8.270 nan 0.000 0.474 54 E N 0.062 120.279 120.200 0.028 0.000 2.070 54 E HA -0.224 4.125 4.350 -0.001 0.000 0.197 54 E C -0.214 176.399 176.600 0.020 0.000 1.004 54 E CA 1.882 58.295 56.400 0.022 0.000 0.805 54 E CB 0.152 29.863 29.700 0.018 0.000 0.744 54 E HN 0.414 nan 8.360 nan 0.000 0.451 55 D N -0.276 120.138 120.400 0.022 0.000 2.501 55 D HA 0.161 4.800 4.640 -0.001 0.000 0.224 55 D C -0.763 175.549 176.300 0.020 0.000 1.202 55 D CA 0.102 54.113 54.000 0.018 0.000 0.829 55 D CB 1.110 41.919 40.800 0.015 0.000 1.023 55 D HN -0.079 nan 8.370 nan 0.000 0.499 56 S N 0.285 116.002 115.700 0.027 0.000 2.541 56 S HA 0.675 5.144 4.470 -0.001 0.000 0.271 56 S C -1.396 173.226 174.600 0.037 0.000 1.133 56 S CA -0.662 57.556 58.200 0.032 0.000 0.876 56 S CB 1.470 64.698 63.200 0.048 0.000 1.105 56 S HN 0.043 nan 8.310 nan 0.000 0.470 57 M N 3.958 123.575 119.600 0.028 0.000 2.037 57 M HA 0.352 4.831 4.480 -0.001 0.000 0.255 57 M C -1.504 174.807 176.300 0.018 0.000 0.914 57 M CA -0.004 55.317 55.300 0.035 0.000 0.986 57 M CB 1.254 33.872 32.600 0.029 0.000 1.947 57 M HN 0.690 nan 8.290 nan 0.000 0.419 58 T N 3.747 118.321 114.554 0.033 0.000 2.885 58 T HA 0.647 4.996 4.350 -0.001 0.000 0.285 58 T C -0.608 174.039 174.700 -0.089 0.000 1.019 58 T CA -0.702 61.362 62.100 -0.060 0.000 1.010 58 T CB 1.895 70.710 68.868 -0.089 0.000 1.022 58 T HN 0.491 nan 8.240 nan 0.000 0.466 59 L N 2.511 123.578 121.223 -0.260 0.000 2.329 59 L HA 0.531 4.870 4.340 -0.001 0.000 0.279 59 L C -1.284 175.242 176.870 -0.574 0.000 1.014 59 L CA -0.992 53.709 54.840 -0.231 0.000 0.814 59 L CB 1.159 43.143 42.059 -0.125 0.000 1.257 59 L HN 0.688 nan 8.230 nan 0.000 0.424 60 Y N 0.911 121.111 120.300 -0.166 0.000 2.341 60 Y HA 0.611 5.160 4.550 -0.001 0.000 0.338 60 Y C 0.688 176.237 175.900 -0.584 0.000 0.965 60 Y CA -0.668 57.171 58.100 -0.435 0.000 1.108 60 Y CB 2.091 40.168 38.460 -0.638 0.000 1.180 60 Y HN 0.551 nan 8.280 nan 0.000 0.458 61 G N 2.220 110.608 108.800 -0.687 0.000 2.454 61 G HA2 0.769 4.728 3.960 -0.001 0.000 0.329 61 G HA3 0.769 4.728 3.960 -0.001 0.000 0.329 61 G C -1.675 172.599 174.900 -1.042 0.000 1.177 61 G CA -0.586 44.163 45.100 -0.586 0.000 0.951 61 G HN 0.407 nan 8.290 nan 0.000 0.485 62 F N -0.509 119.416 119.950 -0.042 0.000 2.668 62 F HA 0.428 4.955 4.527 -0.001 0.000 0.309 62 F C -1.694 174.099 175.800 -0.011 0.000 1.117 62 F CA -1.614 56.371 58.000 -0.025 0.000 0.951 62 F CB 2.374 41.362 39.000 -0.019 0.000 1.323 62 F HN 0.293 nan 8.300 nan 0.000 0.451 63 P HA -0.043 nan 4.420 nan 0.000 0.217 63 P C -0.547 176.808 177.300 0.092 0.000 1.151 63 P CA 1.604 64.765 63.100 0.101 0.000 0.828 63 P CB 0.203 31.954 31.700 0.085 0.000 0.788 64 D N -3.634 116.831 120.400 0.108 0.000 2.626 64 D HA 0.333 4.972 4.640 -0.001 0.000 0.278 64 D C 1.282 177.614 176.300 0.053 0.000 1.211 64 D CA -0.711 53.329 54.000 0.067 0.000 0.903 64 D CB -0.223 40.602 40.800 0.042 0.000 1.408 64 D HN -0.147 nan 8.370 nan 0.000 0.454 65 G N -0.502 108.315 108.800 0.029 0.000 2.418 65 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 65 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 65 G C 1.007 175.894 174.900 -0.022 0.000 1.158 65 G CA 0.871 45.977 45.100 0.010 0.000 0.771 65 G HN 0.531 nan 8.290 nan 0.000 0.545 66 E N 0.263 120.452 120.200 -0.018 0.000 2.085 66 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 66 E C 2.791 179.349 176.600 -0.070 0.000 0.994 66 E CA 1.662 58.043 56.400 -0.032 0.000 0.801 66 E CB -0.483 29.208 29.700 -0.015 0.000 0.743 66 E HN 0.365 nan 8.360 nan 0.000 0.453 67 T N 0.660 115.167 114.554 -0.078 0.000 2.668 67 T HA -0.141 4.208 4.350 -0.001 0.000 0.262 67 T C 1.819 176.252 174.700 -0.446 0.000 1.045 67 T CA 1.070 63.075 62.100 -0.160 0.000 1.152 67 T CB -0.194 68.647 68.868 -0.045 0.000 0.864 67 T HN 0.035 nan 8.240 nan 0.000 0.419 68 R N 1.351 121.538 120.500 -0.522 0.000 2.113 68 R HA -0.193 4.147 4.340 -0.001 0.000 0.244 68 R C 1.760 177.877 176.300 -0.305 0.000 1.142 68 R CA 2.111 57.793 56.100 -0.696 0.000 0.953 68 R CB -0.880 29.357 30.300 -0.105 0.000 0.860 68 R HN 0.365 nan 8.270 nan 0.000 0.438 69 D N 0.685 120.994 120.400 -0.152 0.000 2.123 69 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 69 D C 1.869 178.113 176.300 -0.092 0.000 0.992 69 D CA 0.872 54.825 54.000 -0.079 0.000 0.833 69 D CB -0.377 40.393 40.800 -0.050 0.000 0.954 69 D HN 0.174 nan 8.370 nan 0.000 0.455 70 L N 0.190 121.340 121.223 -0.123 0.000 2.012 70 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 70 L C 2.066 178.877 176.870 -0.099 0.000 1.073 70 L CA 1.449 56.230 54.840 -0.099 0.000 0.748 70 L CB -1.055 40.954 42.059 -0.084 0.000 0.891 70 L HN -0.027 nan 8.230 nan 0.000 0.431 71 F N -0.316 119.439 119.950 -0.324 0.000 2.043 71 F HA -0.324 4.203 4.527 -0.001 0.000 0.297 71 F C 2.190 177.902 175.800 -0.146 0.000 1.118 71 F CA 2.034 59.878 58.000 -0.259 0.000 1.202 71 F CB -0.554 38.175 39.000 -0.451 0.000 0.965 71 F HN 0.075 nan 8.300 nan 0.000 0.482 72 L N 0.330 121.488 121.223 -0.109 0.000 2.013 72 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 72 L C 2.469 179.222 176.870 -0.195 0.000 1.073 72 L CA 2.460 57.209 54.840 -0.152 0.000 0.753 72 L CB -2.183 39.864 42.059 -0.020 0.000 0.890 72 L HN 0.271 nan 8.230 nan 0.000 0.432 73 T N 0.464 114.933 114.554 -0.140 0.000 2.597 73 T HA -0.248 4.101 4.350 -0.001 0.000 0.267 73 T C 2.135 176.745 174.700 -0.151 0.000 1.053 73 T CA 1.597 63.626 62.100 -0.118 0.000 1.165 73 T CB -0.494 68.323 68.868 -0.086 0.000 0.863 73 T HN 0.215 nan 8.240 nan 0.000 0.427 74 L N 0.483 121.591 121.223 -0.191 0.000 2.051 74 L HA -0.132 4.207 4.340 -0.001 0.000 0.214 74 L C 2.493 179.226 176.870 -0.229 0.000 1.076 74 L CA 1.258 55.981 54.840 -0.195 0.000 0.758 74 L CB -0.747 41.182 42.059 -0.217 0.000 0.890 74 L HN 0.269 nan 8.230 nan 0.000 0.433 75 L N -0.467 120.555 121.223 -0.335 0.000 2.265 75 L HA -0.169 4.171 4.340 -0.001 0.000 0.215 75 L C 2.815 179.586 176.870 -0.165 0.000 1.117 75 L CA 1.157 55.822 54.840 -0.293 0.000 0.782 75 L CB -0.643 41.195 42.059 -0.369 0.000 0.914 75 L HN 0.459 nan 8.230 nan 0.000 0.441 76 S N -0.468 115.150 115.700 -0.136 0.000 2.368 76 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 76 S C 1.043 175.601 174.600 -0.070 0.000 1.029 76 S CA 0.043 58.191 58.200 -0.087 0.000 0.988 76 S CB -0.877 62.280 63.200 -0.072 0.000 0.838 76 S HN 0.104 nan 8.310 nan 0.000 0.462 77 V N 3.143 123.012 119.914 -0.074 0.000 2.506 77 V HA 0.127 4.246 4.120 -0.001 0.000 0.296 77 V C 0.844 176.906 176.094 -0.053 0.000 1.004 77 V CA 0.002 62.268 62.300 -0.057 0.000 1.150 77 V CB -0.238 31.551 31.823 -0.056 0.000 0.911 77 V HN 0.519 nan 8.190 nan 0.000 0.476 78 S N 3.953 119.630 115.700 -0.039 0.000 2.568 78 S HA 0.449 4.919 4.470 -0.001 0.000 0.282 78 S C 1.358 175.940 174.600 -0.030 0.000 1.338 78 S CA 0.641 58.822 58.200 -0.033 0.000 1.045 78 S CB 0.547 63.733 63.200 -0.023 0.000 0.873 78 S HN 1.744 nan 8.310 nan 0.000 0.516 79 G N 2.355 111.139 108.800 -0.027 0.000 2.234 79 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.235 79 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.235 79 G C 0.009 174.893 174.900 -0.026 0.000 0.997 79 G CA 0.080 45.168 45.100 -0.021 0.000 0.623 79 G HN 0.949 nan 8.290 nan 0.000 0.514 80 V N 2.111 121.999 119.914 -0.043 0.000 2.318 80 V HA 0.680 4.800 4.120 -0.001 0.000 0.271 80 V C 1.000 177.045 176.094 -0.081 0.000 1.030 80 V CA 0.173 62.438 62.300 -0.058 0.000 0.844 80 V CB 0.930 32.707 31.823 -0.077 0.000 1.015 80 V HN 0.744 nan 8.190 nan 0.000 0.460 81 G N 5.339 114.103 108.800 -0.060 0.000 2.461 81 G HA2 0.536 4.495 3.960 -0.001 0.000 0.329 81 G HA3 0.536 4.495 3.960 -0.001 0.000 0.329 81 G C -1.777 173.073 174.900 -0.083 0.000 1.170 81 G CA -1.384 43.679 45.100 -0.063 0.000 0.935 81 G HN 0.489 nan 8.290 nan 0.000 0.492 82 P HA -0.235 nan 4.420 nan 0.000 0.218 82 P C 1.955 179.280 177.300 0.042 0.000 1.165 82 P CA 1.371 64.410 63.100 -0.101 0.000 0.922 82 P CB 0.109 31.757 31.700 -0.087 0.000 0.794 83 R N -0.945 119.613 120.500 0.096 0.000 2.094 83 R HA -0.151 4.188 4.340 -0.001 0.000 0.239 83 R C 2.523 178.886 176.300 0.104 0.000 1.137 83 R CA 1.444 57.626 56.100 0.137 0.000 0.943 83 R CB -1.345 29.025 30.300 0.117 0.000 0.850 83 R HN 0.189 nan 8.270 nan 0.000 0.433 84 L N 0.534 121.791 121.223 0.057 0.000 1.990 84 L HA -0.259 4.080 4.340 -0.001 0.000 0.213 84 L C 2.448 179.351 176.870 0.056 0.000 1.072 84 L CA 1.989 56.853 54.840 0.041 0.000 0.755 84 L CB -0.448 41.615 42.059 0.008 0.000 0.889 84 L HN 0.234 nan 8.230 nan 0.000 0.432 85 A N -0.663 122.173 122.820 0.026 0.000 1.908 85 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 85 A C 2.234 179.956 177.584 0.230 0.000 1.181 85 A CA 2.119 54.181 52.037 0.042 0.000 0.627 85 A CB -0.539 18.326 19.000 -0.223 0.000 0.818 85 A HN 0.532 nan 8.150 nan 0.000 0.445 86 M N -0.582 119.204 119.600 0.310 0.000 2.159 86 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 86 M C 2.544 178.952 176.300 0.179 0.000 1.063 86 M CA 1.489 56.966 55.300 0.296 0.000 1.110 86 M CB -1.493 31.268 32.600 0.268 0.000 1.374 86 M HN 0.504 nan 8.290 nan 0.000 0.411 87 A N 0.508 123.407 122.820 0.132 0.000 1.865 87 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 87 A C 2.455 180.082 177.584 0.072 0.000 1.191 87 A CA 2.512 54.599 52.037 0.083 0.000 0.623 87 A CB -1.082 17.956 19.000 0.064 0.000 0.826 87 A HN 0.478 nan 8.150 nan 0.000 0.444 88 A N -0.288 122.587 122.820 0.092 0.000 1.865 88 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 88 A C 2.179 179.838 177.584 0.126 0.000 1.191 88 A CA 1.696 53.798 52.037 0.109 0.000 0.623 88 A CB -0.758 18.312 19.000 0.117 0.000 0.826 88 A HN 0.500 nan 8.150 nan 0.000 0.444 89 L N -0.901 120.416 121.223 0.158 0.000 2.191 89 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 89 L C 3.012 179.954 176.870 0.120 0.000 1.103 89 L CA 0.824 55.767 54.840 0.172 0.000 0.769 89 L CB -0.530 41.681 42.059 0.254 0.000 0.908 89 L HN 0.467 nan 8.230 nan 0.000 0.438 90 A N -0.310 122.564 122.820 0.089 0.000 1.930 90 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 90 A C 2.286 179.862 177.584 -0.012 0.000 1.175 90 A CA 1.601 53.665 52.037 0.044 0.000 0.627 90 A CB -0.540 18.484 19.000 0.040 0.000 0.815 90 A HN 0.201 nan 8.150 nan 0.000 0.443 91 V N -0.285 119.586 119.914 -0.071 0.000 2.346 91 V HA -0.021 4.098 4.120 -0.001 0.000 0.244 91 V C 0.658 176.548 176.094 -0.340 0.000 1.037 91 V CA 0.979 63.131 62.300 -0.246 0.000 1.029 91 V CB -0.687 30.900 31.823 -0.393 0.000 0.663 91 V HN 0.596 nan 8.190 nan 0.000 0.454 92 H N 0.827 119.923 119.070 0.044 0.000 2.708 92 H HA 0.398 4.954 4.556 -0.001 0.000 0.320 92 H C -0.850 174.507 175.328 0.049 0.000 0.991 92 H CA -1.373 54.698 56.048 0.039 0.000 1.243 92 H CB 0.797 30.578 29.762 0.032 0.000 1.446 92 H HN 0.312 nan 8.280 nan 0.000 0.502 93 D N 1.323 121.813 120.400 0.149 0.000 2.370 93 D HA 0.000 4.639 4.640 -0.001 0.000 0.235 93 D C 1.472 177.835 176.300 0.105 0.000 1.228 93 D CA 0.178 54.245 54.000 0.112 0.000 0.884 93 D CB 0.898 41.747 40.800 0.083 0.000 1.201 93 D HN 0.598 nan 8.370 nan 0.000 0.456 94 A N 2.044 124.915 122.820 0.085 0.000 1.873 94 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 94 A C -0.421 177.185 177.584 0.037 0.000 1.193 94 A CA 1.662 53.732 52.037 0.056 0.000 0.629 94 A CB -1.650 17.372 19.000 0.037 0.000 0.826 94 A HN 0.496 nan 8.150 nan 0.000 0.447 95 P HA -0.192 nan 4.420 nan 0.000 0.214 95 P C 1.840 179.150 177.300 0.017 0.000 1.163 95 P CA 2.243 65.356 63.100 0.021 0.000 0.889 95 P CB -0.237 31.478 31.700 0.025 0.000 0.790 96 A N -0.467 122.373 122.820 0.033 0.000 1.851 96 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 96 A C 2.186 179.753 177.584 -0.028 0.000 1.195 96 A CA 1.941 53.990 52.037 0.020 0.000 0.622 96 A CB -1.811 17.239 19.000 0.083 0.000 0.831 96 A HN 0.178 nan 8.150 nan 0.000 0.444 97 L N -0.122 121.110 121.223 0.014 0.000 2.079 97 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 97 L C 2.400 179.247 176.870 -0.037 0.000 1.081 97 L CA 1.956 56.786 54.840 -0.016 0.000 0.752 97 L CB -0.781 41.322 42.059 0.074 0.000 0.896 97 L HN 0.381 nan 8.230 nan 0.000 0.433 98 R N -0.970 119.519 120.500 -0.018 0.000 2.070 98 R HA -0.217 4.123 4.340 -0.001 0.000 0.233 98 R C 2.376 178.655 176.300 -0.035 0.000 1.137 98 R CA 2.117 58.203 56.100 -0.023 0.000 0.945 98 R CB -0.696 29.596 30.300 -0.014 0.000 0.845 98 R HN 0.630 nan 8.270 nan 0.000 0.430 99 Q N 0.594 120.373 119.800 -0.036 0.000 2.096 99 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 99 Q C 2.242 178.207 176.000 -0.060 0.000 0.982 99 Q CA 2.088 57.867 55.803 -0.040 0.000 0.850 99 Q CB -1.159 27.560 28.738 -0.033 0.000 0.901 99 Q HN 0.278 nan 8.270 nan 0.000 0.422 100 V N 0.800 120.656 119.914 -0.096 0.000 2.317 100 V HA -0.329 3.790 4.120 -0.001 0.000 0.251 100 V C 2.525 178.569 176.094 -0.085 0.000 1.065 100 V CA 2.135 64.358 62.300 -0.129 0.000 1.049 100 V CB -0.659 31.018 31.823 -0.243 0.000 0.651 100 V HN 0.635 nan 8.190 nan 0.000 0.450 101 L N -0.212 120.972 121.223 -0.066 0.000 2.068 101 L HA -0.000 4.339 4.340 -0.001 0.000 0.204 101 L C 2.725 179.573 176.870 -0.037 0.000 1.076 101 L CA 1.406 56.218 54.840 -0.047 0.000 0.753 101 L CB -0.845 41.190 42.059 -0.039 0.000 0.910 101 L HN 0.292 nan 8.230 nan 0.000 0.439 102 A N -0.075 122.724 122.820 -0.034 0.000 1.933 102 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 102 A C 1.897 179.466 177.584 -0.026 0.000 1.175 102 A CA 1.869 53.889 52.037 -0.027 0.000 0.628 102 A CB -0.513 18.472 19.000 -0.024 0.000 0.814 102 A HN 0.363 nan 8.150 nan 0.000 0.444 103 D N -1.116 119.266 120.400 -0.030 0.000 2.219 103 D HA 0.088 4.727 4.640 -0.001 0.000 0.205 103 D C 1.542 177.827 176.300 -0.026 0.000 0.970 103 D CA 1.511 55.494 54.000 -0.028 0.000 0.851 103 D CB -0.291 40.490 40.800 -0.032 0.000 0.943 103 D HN 0.682 nan 8.370 nan 0.000 0.488 104 G N 1.098 109.880 108.800 -0.030 0.000 2.141 104 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.242 104 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.242 104 G C 0.291 175.173 174.900 -0.029 0.000 0.982 104 G CA 0.065 45.149 45.100 -0.027 0.000 0.662 104 G HN 0.333 nan 8.290 nan 0.000 0.527 105 N N 0.943 119.620 118.700 -0.039 0.000 2.394 105 N HA 0.247 4.986 4.740 -0.001 0.000 0.288 105 N C 1.545 177.032 175.510 -0.038 0.000 1.272 105 N CA 0.810 53.836 53.050 -0.040 0.000 1.004 105 N CB 0.704 39.157 38.487 -0.057 0.000 1.393 105 N HN 0.147 nan 8.380 nan 0.000 0.488 106 V N 3.536 123.437 119.914 -0.022 0.000 2.453 106 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 106 V C 2.259 178.352 176.094 -0.002 0.000 1.048 106 V CA 1.863 64.155 62.300 -0.012 0.000 1.049 106 V CB -0.858 30.961 31.823 -0.007 0.000 0.672 106 V HN 0.732 nan 8.190 nan 0.000 0.457 107 A N 0.311 123.131 122.820 0.000 0.000 1.908 107 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 107 A C 2.442 180.044 177.584 0.029 0.000 1.181 107 A CA 2.227 54.272 52.037 0.013 0.000 0.627 107 A CB -0.826 18.181 19.000 0.011 0.000 0.818 107 A HN 0.575 nan 8.150 nan 0.000 0.445 108 A N -0.331 122.497 122.820 0.014 0.000 1.940 108 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 108 A C 2.176 179.829 177.584 0.114 0.000 1.176 108 A CA 1.605 53.665 52.037 0.037 0.000 0.631 108 A CB -0.582 18.350 19.000 -0.114 0.000 0.814 108 A HN 0.499 nan 8.150 nan 0.000 0.446 109 L N -1.054 120.196 121.223 0.044 0.000 2.056 109 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 109 L C 2.669 179.586 176.870 0.078 0.000 1.078 109 L CA 1.670 56.553 54.840 0.070 0.000 0.749 109 L CB -0.929 41.143 42.059 0.021 0.000 0.901 109 L HN 0.319 nan 8.230 nan 0.000 0.433 110 T N -0.392 114.194 114.554 0.053 0.000 2.881 110 T HA -0.163 4.186 4.350 -0.001 0.000 0.270 110 T C 2.242 176.972 174.700 0.050 0.000 1.068 110 T CA 1.445 63.570 62.100 0.042 0.000 1.131 110 T CB -0.380 68.505 68.868 0.028 0.000 0.871 110 T HN 0.484 nan 8.240 nan 0.000 0.479 111 R N 0.908 121.451 120.500 0.071 0.000 2.357 111 R HA 0.211 4.551 4.340 -0.001 0.000 0.202 111 R C 0.982 177.308 176.300 0.044 0.000 1.047 111 R CA 0.439 56.575 56.100 0.060 0.000 1.034 111 R CB -1.131 29.217 30.300 0.080 0.000 0.875 111 R HN 0.355 nan 8.270 nan 0.000 0.473 112 V N 2.796 122.745 119.914 0.059 0.000 2.364 112 V HA 0.268 4.388 4.120 -0.001 0.000 0.272 112 V C -2.308 173.804 176.094 0.030 0.000 1.036 112 V CA -2.359 59.964 62.300 0.038 0.000 0.880 112 V CB 1.708 33.572 31.823 0.068 0.000 0.991 112 V HN 0.217 nan 8.190 nan 0.000 0.460 113 P HA 0.103 nan 4.420 nan 0.000 0.260 113 P C 1.029 178.342 177.300 0.023 0.000 1.172 113 P CA 1.575 64.687 63.100 0.020 0.000 0.760 113 P CB 0.437 32.147 31.700 0.017 0.000 0.773 114 G N 3.096 111.908 108.800 0.020 0.000 2.232 114 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.226 114 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.226 114 G C 0.114 175.024 174.900 0.016 0.000 0.996 114 G CA -0.430 44.681 45.100 0.018 0.000 0.626 114 G HN 0.502 nan 8.290 nan 0.000 0.509 115 I N 2.767 123.349 120.570 0.020 0.000 2.297 115 I HA 0.504 4.673 4.170 -0.001 0.000 0.291 115 I C 1.275 177.402 176.117 0.016 0.000 1.033 115 I CA -0.095 61.217 61.300 0.018 0.000 1.253 115 I CB 1.051 39.067 38.000 0.027 0.000 1.396 115 I HN 0.191 nan 8.210 nan 0.000 0.476 116 G N 3.604 112.411 108.800 0.011 0.000 2.528 116 G HA2 0.390 4.349 3.960 -0.001 0.000 0.289 116 G HA3 0.390 4.349 3.960 -0.001 0.000 0.289 116 G C 0.902 175.807 174.900 0.008 0.000 1.192 116 G CA 0.110 45.216 45.100 0.009 0.000 0.921 116 G HN 0.653 nan 8.290 nan 0.000 0.512 117 K N -0.236 120.169 120.400 0.007 0.000 2.009 117 K HA -0.129 4.190 4.320 -0.001 0.000 0.210 117 K C 2.848 179.449 176.600 0.003 0.000 1.049 117 K CA 2.682 58.972 56.287 0.006 0.000 0.929 117 K CB -1.495 31.008 32.500 0.005 0.000 0.714 117 K HN 0.900 nan 8.250 nan 0.000 0.440 118 R N 0.270 120.771 120.500 0.002 0.000 2.094 118 R HA -0.018 4.321 4.340 -0.001 0.000 0.239 118 R C 3.011 179.309 176.300 -0.002 0.000 1.137 118 R CA 2.367 58.466 56.100 -0.001 0.000 0.943 118 R CB -2.044 28.256 30.300 -0.001 0.000 0.850 118 R HN 0.828 nan 8.270 nan 0.000 0.433 119 G N 0.332 109.131 108.800 -0.001 0.000 2.529 119 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.219 119 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.219 119 G C 2.053 176.951 174.900 -0.003 0.000 1.177 119 G CA 2.239 47.338 45.100 -0.002 0.000 0.773 119 G HN 1.004 nan 8.290 nan 0.000 0.573 120 A N 0.698 123.518 122.820 0.001 0.000 1.917 120 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 120 A C 2.181 179.761 177.584 -0.007 0.000 1.182 120 A CA 2.219 54.255 52.037 -0.001 0.000 0.633 120 A CB -0.515 18.487 19.000 0.004 0.000 0.819 120 A HN 0.493 nan 8.150 nan 0.000 0.448 121 E N -0.494 119.702 120.200 -0.006 0.000 2.038 121 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 121 E C 2.348 178.941 176.600 -0.011 0.000 1.000 121 E CA 1.472 57.867 56.400 -0.009 0.000 0.803 121 E CB -0.208 29.488 29.700 -0.007 0.000 0.750 121 E HN 0.549 nan 8.360 nan 0.000 0.448 122 R N 0.198 120.691 120.500 -0.011 0.000 2.096 122 R HA -0.196 4.143 4.340 -0.001 0.000 0.240 122 R C 2.432 178.721 176.300 -0.017 0.000 1.139 122 R CA 1.751 57.843 56.100 -0.014 0.000 0.952 122 R CB -0.512 29.779 30.300 -0.014 0.000 0.854 122 R HN 0.275 nan 8.270 nan 0.000 0.436 123 M N 0.327 119.916 119.600 -0.018 0.000 2.066 123 M HA -0.167 4.312 4.480 -0.001 0.000 0.259 123 M C 2.483 178.769 176.300 -0.024 0.000 1.074 123 M CA 1.617 56.903 55.300 -0.023 0.000 1.114 123 M CB -0.582 32.005 32.600 -0.021 0.000 1.306 123 M HN -0.058 nan 8.290 nan 0.000 0.411 124 V N 1.022 120.923 119.914 -0.021 0.000 2.317 124 V HA -0.291 3.829 4.120 -0.001 0.000 0.251 124 V C 2.404 178.486 176.094 -0.020 0.000 1.065 124 V CA 1.992 64.278 62.300 -0.022 0.000 1.049 124 V CB -0.841 30.970 31.823 -0.021 0.000 0.651 124 V HN 0.422 nan 8.190 nan 0.000 0.450 125 L N 0.474 121.687 121.223 -0.018 0.000 1.943 125 L HA -0.213 4.126 4.340 -0.001 0.000 0.215 125 L C 2.355 179.214 176.870 -0.019 0.000 1.074 125 L CA 2.405 57.235 54.840 -0.016 0.000 0.759 125 L CB -1.070 40.981 42.059 -0.014 0.000 0.888 125 L HN 0.300 nan 8.230 nan 0.000 0.433 126 E N -0.823 119.364 120.200 -0.021 0.000 2.233 126 E HA -0.195 4.154 4.350 -0.001 0.000 0.199 126 E C 0.989 177.573 176.600 -0.025 0.000 1.004 126 E CA 1.953 58.339 56.400 -0.023 0.000 0.819 126 E CB -0.121 29.563 29.700 -0.028 0.000 0.738 126 E HN 0.631 nan 8.360 nan 0.000 0.478 127 L N -3.570 117.637 121.223 -0.026 0.000 3.524 127 L HA 0.419 4.759 4.340 -0.001 0.000 0.337 127 L C 1.033 177.887 176.870 -0.026 0.000 1.330 127 L CA -0.313 54.510 54.840 -0.028 0.000 0.966 127 L CB 0.085 42.123 42.059 -0.035 0.000 1.395 127 L HN -0.222 nan 8.230 nan 0.000 0.616 128 R N 1.215 121.701 120.500 -0.023 0.000 2.066 128 R HA -0.013 4.327 4.340 -0.001 0.000 0.232 128 R C 1.024 177.312 176.300 -0.020 0.000 1.131 128 R CA 1.925 58.012 56.100 -0.022 0.000 0.955 128 R CB -0.144 30.145 30.300 -0.020 0.000 0.851 128 R HN 0.643 nan 8.270 nan 0.000 0.432 129 D N 0.581 120.971 120.400 -0.018 0.000 3.060 129 D HA 0.147 4.786 4.640 -0.001 0.000 0.245 129 D C 0.270 176.560 176.300 -0.017 0.000 1.274 129 D CA -0.237 53.754 54.000 -0.016 0.000 0.864 129 D CB 0.047 40.839 40.800 -0.013 0.000 1.073 129 D HN 0.291 nan 8.370 nan 0.000 0.473 130 K N -0.549 119.839 120.400 -0.020 0.000 2.603 130 K HA 0.245 4.565 4.320 -0.001 0.000 0.195 130 K C -0.468 176.118 176.600 -0.024 0.000 1.213 130 K CA 0.060 56.334 56.287 -0.022 0.000 1.084 130 K CB 1.804 34.289 32.500 -0.025 0.000 0.981 130 K HN 0.328 nan 8.250 nan 0.000 0.577 146 A N 0.542 123.361 122.820 -0.003 0.000 1.851 146 A HA 0.159 4.479 4.320 -0.001 0.000 0.216 146 A C 2.694 180.275 177.584 -0.004 0.000 1.195 146 A CA 3.461 55.496 52.037 -0.004 0.000 0.622 146 A CB -0.604 18.392 19.000 -0.006 0.000 0.831 146 A HN 1.821 nan 8.150 nan 0.000 0.444 147 V N -1.542 118.369 119.914 -0.005 0.000 0.489 147 V HA -0.477 3.642 4.120 -0.001 0.000 0.092 147 V C 2.255 178.343 176.094 -0.010 0.000 2.367 147 V CA 3.117 65.413 62.300 -0.007 0.000 3.630 147 V CB -1.426 30.396 31.823 -0.002 0.000 0.914 147 V HN 0.800 nan 8.190 nan 0.000 0.957 148 R N -0.193 120.302 120.500 -0.008 0.000 2.075 148 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 148 R C 2.304 178.595 176.300 -0.016 0.000 1.126 148 R CA 2.166 58.260 56.100 -0.011 0.000 0.963 148 R CB -0.236 30.060 30.300 -0.008 0.000 0.858 148 R HN 0.620 nan 8.270 nan 0.000 0.435 149 S N -0.494 115.198 115.700 -0.013 0.000 2.439 149 S HA 0.139 4.608 4.470 -0.001 0.000 0.224 149 S C -1.312 173.278 174.600 -0.016 0.000 1.029 149 S CA -0.179 58.013 58.200 -0.014 0.000 0.946 149 S CB -0.164 63.030 63.200 -0.011 0.000 0.797 149 S HN 0.250 nan 8.310 nan 0.000 0.504 150 P HA -0.023 nan 4.420 nan 0.000 0.217 150 P C 1.500 178.786 177.300 -0.024 0.000 1.150 150 P CA 0.768 63.858 63.100 -0.016 0.000 0.832 150 P CB -0.084 31.608 31.700 -0.014 0.000 0.787 151 V N 0.188 120.084 119.914 -0.030 0.000 2.261 151 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 151 V C 2.585 178.642 176.094 -0.061 0.000 1.047 151 V CA 2.250 64.522 62.300 -0.046 0.000 1.015 151 V CB -1.571 30.223 31.823 -0.048 0.000 0.642 151 V HN 0.015 nan 8.190 nan 0.000 0.446 152 V N -1.029 118.854 119.914 -0.051 0.000 2.407 152 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 152 V C 2.290 178.361 176.094 -0.038 0.000 1.055 152 V CA 2.288 64.555 62.300 -0.055 0.000 1.049 152 V CB -0.961 30.840 31.823 -0.036 0.000 0.662 152 V HN 0.643 nan 8.190 nan 0.000 0.455 153 E N 1.158 121.344 120.200 -0.024 0.000 2.049 153 E HA -0.280 4.070 4.350 -0.001 0.000 0.198 153 E C 2.242 178.837 176.600 -0.008 0.000 1.007 153 E CA 1.840 58.233 56.400 -0.011 0.000 0.809 153 E CB -0.409 29.286 29.700 -0.009 0.000 0.749 153 E HN 0.670 nan 8.360 nan 0.000 0.450 154 A N 1.375 124.183 122.820 -0.020 0.000 1.859 154 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 154 A C 2.287 179.862 177.584 -0.016 0.000 1.209 154 A CA 1.974 54.001 52.037 -0.018 0.000 0.639 154 A CB -1.120 17.860 19.000 -0.034 0.000 0.835 154 A HN 0.355 nan 8.150 nan 0.000 0.450 155 L N -0.560 120.613 121.223 -0.083 0.000 2.043 155 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 155 L C 2.549 179.454 176.870 0.058 0.000 1.075 155 L CA 1.497 56.232 54.840 -0.174 0.000 0.752 155 L CB -0.917 40.902 42.059 -0.399 0.000 0.891 155 L HN 0.279 nan 8.230 nan 0.000 0.432 156 V N 0.522 120.464 119.914 0.046 0.000 2.282 156 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 156 V C 2.533 178.696 176.094 0.116 0.000 1.057 156 V CA 2.247 64.606 62.300 0.098 0.000 1.032 156 V CB -1.204 30.648 31.823 0.047 0.000 0.645 156 V HN 0.622 nan 8.190 nan 0.000 0.447 157 G N -1.038 107.812 108.800 0.084 0.000 2.534 157 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.217 157 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.217 157 G C 1.331 176.293 174.900 0.103 0.000 1.128 157 G CA 0.109 45.253 45.100 0.073 0.000 0.784 157 G HN 0.496 nan 8.290 nan 0.000 0.542 158 L N 0.675 122.004 121.223 0.177 0.000 2.610 158 L HA 0.192 4.531 4.340 -0.001 0.000 0.232 158 L C 1.542 178.536 176.870 0.205 0.000 1.149 158 L CA 0.367 55.349 54.840 0.237 0.000 0.872 158 L CB -0.597 41.693 42.059 0.384 0.000 0.992 158 L HN 0.319 nan 8.230 nan 0.000 0.447 159 G N 0.304 109.202 108.800 0.163 0.000 2.546 159 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.285 159 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.285 159 G C -0.456 174.393 174.900 -0.086 0.000 1.105 159 G CA -0.296 44.819 45.100 0.024 0.000 1.189 159 G HN 0.158 nan 8.290 nan 0.000 0.534 160 F N -0.065 119.884 119.950 -0.002 0.000 2.900 160 F HA 0.902 5.428 4.527 -0.001 0.000 0.375 160 F C 0.599 176.397 175.800 -0.002 0.000 1.258 160 F CA -0.189 57.810 58.000 -0.002 0.000 1.094 160 F CB 1.342 40.341 39.000 -0.001 0.000 1.505 160 F HN 0.625 nan 8.300 nan 0.000 0.510 161 A N -0.420 122.545 122.820 0.242 0.000 2.454 161 A HA 0.696 5.016 4.320 -0.001 0.000 0.302 161 A C 0.094 177.733 177.584 0.091 0.000 1.079 161 A CA -0.051 52.058 52.037 0.120 0.000 0.731 161 A CB 1.089 20.135 19.000 0.076 0.000 1.299 161 A HN 0.920 nan 8.150 nan 0.000 0.413 162 A N 0.761 123.614 122.820 0.055 0.000 2.121 162 A HA 0.233 4.552 4.320 -0.001 0.000 0.218 162 A C 2.081 179.679 177.584 0.024 0.000 1.154 162 A CA 2.356 54.413 52.037 0.033 0.000 0.679 162 A CB -0.705 18.309 19.000 0.022 0.000 0.795 162 A HN 1.323 nan 8.150 nan 0.000 0.458 163 K N -0.369 120.048 120.400 0.029 0.000 2.020 163 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 163 K C 2.085 178.701 176.600 0.027 0.000 1.038 163 K CA 1.363 57.663 56.287 0.023 0.000 0.947 163 K CB -1.008 31.505 32.500 0.022 0.000 0.744 163 K HN 0.618 nan 8.250 nan 0.000 0.442 164 Q N -0.238 119.590 119.800 0.048 0.000 1.978 164 Q HA -0.247 4.093 4.340 -0.001 0.000 0.211 164 Q C 2.299 178.315 176.000 0.027 0.000 1.013 164 Q CA 2.687 58.527 55.803 0.062 0.000 0.869 164 Q CB -0.485 28.331 28.738 0.130 0.000 0.953 164 Q HN 0.588 nan 8.270 nan 0.000 0.415 165 A N 0.028 122.856 122.820 0.013 0.000 2.019 165 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 165 A C 1.834 179.384 177.584 -0.057 0.000 1.164 165 A CA 1.517 53.506 52.037 -0.079 0.000 0.644 165 A CB -0.517 18.409 19.000 -0.124 0.000 0.805 165 A HN 0.579 nan 8.150 nan 0.000 0.449 166 E N -0.145 120.042 120.200 -0.021 0.000 2.028 166 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 166 E C 2.005 178.595 176.600 -0.016 0.000 0.988 166 E CA 1.361 57.751 56.400 -0.017 0.000 0.799 166 E CB -0.158 29.539 29.700 -0.005 0.000 0.755 166 E HN 0.752 nan 8.360 nan 0.000 0.447 167 E N 0.556 120.751 120.200 -0.008 0.000 2.070 167 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 167 E C 2.084 178.677 176.600 -0.012 0.000 1.004 167 E CA 1.119 57.516 56.400 -0.004 0.000 0.805 167 E CB -0.210 29.493 29.700 0.004 0.000 0.744 167 E HN 0.211 nan 8.360 nan 0.000 0.451 168 A N 1.221 124.027 122.820 -0.023 0.000 1.877 168 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 168 A C 2.458 180.017 177.584 -0.041 0.000 1.186 168 A CA 2.036 54.052 52.037 -0.035 0.000 0.620 168 A CB -1.000 17.964 19.000 -0.060 0.000 0.822 168 A HN 0.211 nan 8.150 nan 0.000 0.443 169 T N 0.403 114.927 114.554 -0.050 0.000 2.684 169 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 169 T C 1.532 176.219 174.700 -0.023 0.000 1.036 169 T CA 1.566 63.640 62.100 -0.043 0.000 1.148 169 T CB -0.518 68.322 68.868 -0.046 0.000 0.863 169 T HN 0.461 nan 8.240 nan 0.000 0.436 170 D N 1.014 121.404 120.400 -0.016 0.000 2.103 170 D HA -0.103 4.536 4.640 -0.001 0.000 0.190 170 D C 2.371 178.671 176.300 0.001 0.000 0.997 170 D CA 1.474 55.471 54.000 -0.005 0.000 0.833 170 D CB -0.850 39.948 40.800 -0.004 0.000 0.961 170 D HN 0.288 nan 8.370 nan 0.000 0.447 171 T N 0.432 114.984 114.554 -0.003 0.000 2.759 171 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 171 T C 2.124 176.825 174.700 0.001 0.000 1.042 171 T CA 0.954 63.054 62.100 0.001 0.000 1.140 171 T CB -0.170 68.696 68.868 -0.003 0.000 0.864 171 T HN -0.015 nan 8.240 nan 0.000 0.455 172 V N 1.114 121.023 119.914 -0.008 0.000 2.488 172 V HA 0.025 4.145 4.120 -0.001 0.000 0.246 172 V C 2.364 178.457 176.094 -0.002 0.000 1.046 172 V CA 1.087 63.379 62.300 -0.013 0.000 1.053 172 V CB -0.596 31.211 31.823 -0.026 0.000 0.679 172 V HN 0.445 nan 8.190 nan 0.000 0.458 173 L N 0.388 121.617 121.223 0.011 0.000 2.275 173 L HA -0.077 4.263 4.340 -0.001 0.000 0.215 173 L C 2.677 179.600 176.870 0.089 0.000 1.119 173 L CA 1.104 55.965 54.840 0.036 0.000 0.790 173 L CB -0.798 41.276 42.059 0.025 0.000 0.919 173 L HN 0.361 nan 8.230 nan 0.000 0.443 174 A N 0.404 123.267 122.820 0.071 0.000 1.855 174 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 174 A C 2.497 180.182 177.584 0.168 0.000 1.191 174 A CA 1.745 53.845 52.037 0.105 0.000 0.613 174 A CB -0.527 18.506 19.000 0.055 0.000 0.829 174 A HN 0.366 nan 8.150 nan 0.000 0.442 175 A N -1.439 121.414 122.820 0.055 0.000 1.984 175 A HA 0.144 4.463 4.320 -0.001 0.000 0.214 175 A C 0.927 178.374 177.584 -0.229 0.000 1.173 175 A CA 0.860 52.887 52.037 -0.017 0.000 0.673 175 A CB -0.138 18.848 19.000 -0.023 0.000 0.830 175 A HN 0.441 nan 8.150 nan 0.000 0.453 176 N N -1.056 117.510 118.700 -0.222 0.000 2.399 176 N HA 0.414 5.153 4.740 -0.001 0.000 0.280 176 N C -0.035 175.331 175.510 -0.239 0.000 1.008 176 N CA -0.383 52.449 53.050 -0.365 0.000 0.894 176 N CB 0.993 39.370 38.487 -0.184 0.000 1.273 176 N HN 0.373 nan 8.380 nan 0.000 0.486 177 H N 0.623 119.688 119.070 -0.008 0.000 2.439 177 H HA 0.161 4.716 4.556 -0.001 0.000 0.299 177 H C 0.542 175.865 175.328 -0.008 0.000 1.033 177 H CA 0.796 56.839 56.048 -0.008 0.000 1.348 177 H CB 0.291 30.049 29.762 -0.006 0.000 1.449 177 H HN 0.621 nan 8.280 nan 0.000 0.544 178 D N 1.758 122.190 120.400 0.053 0.000 2.841 178 D HA 0.503 5.143 4.640 -0.001 0.000 0.244 178 D C 0.399 176.696 176.300 -0.005 0.000 1.228 178 D CA 0.364 54.378 54.000 0.024 0.000 0.872 178 D CB -0.864 39.944 40.800 0.013 0.000 1.082 178 D HN 0.610 nan 8.370 nan 0.000 0.457 179 A N 0.654 123.472 122.820 -0.004 0.000 2.317 179 A HA 0.737 5.056 4.320 -0.001 0.000 0.327 179 A C 0.767 178.348 177.584 -0.006 0.000 1.178 179 A CA -0.123 51.906 52.037 -0.015 0.000 0.817 179 A CB 1.048 20.032 19.000 -0.027 0.000 1.189 179 A HN 0.501 nan 8.150 nan 0.000 0.489 180 T N -0.987 113.561 114.554 -0.010 0.000 2.922 180 T HA 0.318 4.667 4.350 -0.001 0.000 0.285 180 T C 1.177 175.870 174.700 -0.011 0.000 1.005 180 T CA 0.425 62.521 62.100 -0.008 0.000 1.061 180 T CB 1.171 70.034 68.868 -0.008 0.000 1.007 180 T HN 0.674 nan 8.240 nan 0.000 0.502 181 T N 1.191 115.739 114.554 -0.010 0.000 2.792 181 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 181 T C 1.890 176.579 174.700 -0.018 0.000 1.059 181 T CA 2.489 64.580 62.100 -0.014 0.000 1.136 181 T CB -0.852 68.008 68.868 -0.012 0.000 0.846 181 T HN 0.875 nan 8.240 nan 0.000 0.489 182 S N 0.005 115.695 115.700 -0.016 0.000 2.427 182 S HA 0.002 4.471 4.470 -0.001 0.000 0.224 182 S C 2.346 176.934 174.600 -0.020 0.000 1.047 182 S CA 0.933 59.123 58.200 -0.017 0.000 0.953 182 S CB -0.516 62.676 63.200 -0.012 0.000 0.824 182 S HN 0.639 nan 8.310 nan 0.000 0.502 183 S N 2.670 118.358 115.700 -0.019 0.000 2.402 183 S HA 0.139 4.608 4.470 -0.001 0.000 0.229 183 S C 2.069 176.653 174.600 -0.027 0.000 1.021 183 S CA 0.773 58.961 58.200 -0.022 0.000 0.974 183 S CB -0.906 62.281 63.200 -0.021 0.000 0.800 183 S HN 0.784 nan 8.310 nan 0.000 0.484 184 A N 1.276 124.080 122.820 -0.027 0.000 2.019 184 A HA 0.147 4.467 4.320 -0.001 0.000 0.219 184 A C 2.158 179.716 177.584 -0.043 0.000 1.164 184 A CA 1.379 53.397 52.037 -0.032 0.000 0.644 184 A CB -0.623 18.361 19.000 -0.027 0.000 0.805 184 A HN 0.532 nan 8.150 nan 0.000 0.449 185 L N -0.459 120.738 121.223 -0.042 0.000 2.084 185 L HA 0.043 4.382 4.340 -0.001 0.000 0.202 185 L C 2.400 179.238 176.870 -0.054 0.000 1.074 185 L CA 1.613 56.420 54.840 -0.055 0.000 0.757 185 L CB -0.580 41.452 42.059 -0.044 0.000 0.918 185 L HN 0.319 nan 8.230 nan 0.000 0.444 186 R N -0.599 119.879 120.500 -0.037 0.000 2.080 186 R HA -0.129 4.210 4.340 -0.001 0.000 0.236 186 R C 2.223 178.505 176.300 -0.031 0.000 1.137 186 R CA 1.719 57.802 56.100 -0.028 0.000 0.943 186 R CB -0.953 29.336 30.300 -0.019 0.000 0.846 186 R HN 0.349 nan 8.270 nan 0.000 0.431 187 S N 0.981 116.661 115.700 -0.032 0.000 2.372 187 S HA -0.269 4.201 4.470 -0.001 0.000 0.227 187 S C 2.159 176.736 174.600 -0.038 0.000 1.044 187 S CA 1.556 59.737 58.200 -0.032 0.000 1.050 187 S CB -0.436 62.744 63.200 -0.033 0.000 0.901 187 S HN 0.544 nan 8.310 nan 0.000 0.447 188 A N 1.262 124.049 122.820 -0.055 0.000 1.877 188 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 188 A C 2.158 179.694 177.584 -0.081 0.000 1.186 188 A CA 1.247 53.238 52.037 -0.076 0.000 0.620 188 A CB -0.792 18.142 19.000 -0.110 0.000 0.822 188 A HN 0.451 nan 8.150 nan 0.000 0.443 189 L N -0.391 120.782 121.223 -0.083 0.000 2.127 189 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 189 L C 2.890 179.759 176.870 -0.002 0.000 1.089 189 L CA 1.429 56.236 54.840 -0.054 0.000 0.757 189 L CB -0.295 41.743 42.059 -0.034 0.000 0.899 189 L HN 0.533 nan 8.230 nan 0.000 0.434 190 S N -0.367 115.328 115.700 -0.008 0.000 2.402 190 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 190 S C 1.922 176.527 174.600 0.008 0.000 1.021 190 S CA 0.750 58.952 58.200 0.003 0.000 0.974 190 S CB 0.013 63.210 63.200 -0.005 0.000 0.800 190 S HN 0.246 nan 8.310 nan 0.000 0.484 191 L N 1.095 122.318 121.223 -0.001 0.000 2.044 191 L HA 0.185 4.524 4.340 -0.001 0.000 0.205 191 L C 2.144 179.031 176.870 0.028 0.000 1.075 191 L CA 1.605 56.448 54.840 0.006 0.000 0.747 191 L CB -1.220 40.834 42.059 -0.008 0.000 0.903 191 L HN 0.391 nan 8.230 nan 0.000 0.435 192 L N -0.845 120.402 121.223 0.040 0.000 2.313 192 L HA -0.009 4.330 4.340 -0.001 0.000 0.214 192 L C 2.019 178.967 176.870 0.131 0.000 1.119 192 L CA 0.757 55.660 54.840 0.106 0.000 0.809 192 L CB -0.663 41.495 42.059 0.166 0.000 0.933 192 L HN 0.304 nan 8.230 nan 0.000 0.449 193 G N -0.464 108.397 108.800 0.101 0.000 3.234 193 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.221 193 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.221 193 G C 0.533 175.463 174.900 0.049 0.000 1.229 193 G CA -0.337 44.810 45.100 0.078 0.000 0.909 193 G HN 0.269 nan 8.290 nan 0.000 0.510 194 K N -0.104 120.324 120.400 0.047 0.000 3.834 194 K HA -0.192 4.127 4.320 -0.001 0.000 0.276 194 K C 1.329 177.942 176.600 0.022 0.000 0.850 194 K CA -0.099 56.207 56.287 0.031 0.000 0.704 194 K CB -1.335 31.181 32.500 0.028 0.000 1.644 194 K HN 0.624 nan 8.250 nan 0.000 0.440 195 A N 0.000 122.832 122.820 0.020 0.000 2.254 195 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 195 A CA 0.000 52.045 52.037 0.013 0.000 0.836 195 A CB 0.000 19.006 19.000 0.009 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486