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 3h1j_1_E DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.120 176.094 0.044 0.000 1.182 1 V CA 0.000 62.331 62.300 0.052 0.000 1.235 1 V CB 0.000 31.840 31.823 0.028 0.000 1.184 2 H N 2.112 121.184 119.070 0.004 0.000 2.557 2 H HA -0.027 4.529 4.556 -0.000 0.000 0.287 2 H C 0.972 176.303 175.328 0.005 0.000 1.043 2 H CA 1.943 57.994 56.048 0.005 0.000 1.226 2 H CB -0.275 29.491 29.762 0.006 0.000 1.361 2 H HN 0.789 nan 8.280 nan 0.000 0.592 3 N N 0.912 119.306 118.700 -0.509 0.000 2.416 3 N HA -0.077 4.663 4.740 -0.000 0.000 0.177 3 N C 0.211 175.617 175.510 -0.174 0.000 1.036 3 N CA 0.666 53.467 53.050 -0.414 0.000 0.901 3 N CB 0.128 38.419 38.487 -0.326 0.000 0.976 3 N HN 0.400 nan 8.380 nan 0.000 0.444 4 D N 0.906 121.241 120.400 -0.108 0.000 2.319 4 D HA 0.068 4.708 4.640 -0.000 0.000 0.230 4 D C 0.087 176.367 176.300 -0.033 0.000 1.094 4 D CA 0.175 54.142 54.000 -0.055 0.000 0.856 4 D CB 0.486 41.265 40.800 -0.034 0.000 0.915 4 D HN -0.052 nan 8.370 nan 0.000 0.517 5 V N 1.089 120.985 119.914 -0.031 0.000 2.394 5 V HA 0.340 4.460 4.120 -0.000 0.000 0.282 5 V C 0.307 176.400 176.094 -0.003 0.000 1.031 5 V CA -0.237 62.062 62.300 -0.002 0.000 0.881 5 V CB 1.791 33.632 31.823 0.030 0.000 0.982 5 V HN 0.005 nan 8.190 nan 0.000 0.451 6 T N 3.169 117.722 114.554 -0.002 0.000 2.893 6 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 6 T C -0.385 174.318 174.700 0.005 0.000 1.028 6 T CA -0.633 61.467 62.100 -0.001 0.000 0.995 6 T CB 1.895 70.754 68.868 -0.014 0.000 1.051 6 T HN 0.257 nan 8.240 nan 0.000 0.470 7 V N 3.876 123.803 119.914 0.021 0.000 2.614 7 V HA 0.227 4.347 4.120 -0.000 0.000 0.291 7 V C -1.603 174.470 176.094 -0.035 0.000 1.049 7 V CA -1.147 61.176 62.300 0.039 0.000 1.038 7 V CB 0.182 32.068 31.823 0.105 0.000 0.980 7 V HN 0.770 nan 8.190 nan 0.000 0.481 8 P HA 0.119 nan 4.420 nan 0.000 0.282 8 P C -0.690 176.387 177.300 -0.370 0.000 1.286 8 P CA -0.412 62.526 63.100 -0.271 0.000 0.777 8 P CB 0.339 31.812 31.700 -0.379 0.000 1.184 9 D N -0.139 120.054 120.400 -0.343 0.000 2.264 9 D HA 0.153 4.793 4.640 -0.000 0.000 0.250 9 D C -0.835 175.263 176.300 -0.336 0.000 1.113 9 D CA -0.116 53.747 54.000 -0.229 0.000 0.871 9 D CB 0.107 40.838 40.800 -0.115 0.000 1.167 9 D HN 0.180 nan 8.370 nan 0.000 0.447 10 F N 2.019 122.026 119.950 0.095 0.000 2.908 10 F HA 0.142 4.669 4.527 -0.000 0.000 0.328 10 F C 1.868 177.744 175.800 0.126 0.000 1.211 10 F CA -0.405 57.704 58.000 0.181 0.000 1.291 10 F CB 0.647 39.739 39.000 0.154 0.000 0.962 10 F HN 0.238 nan 8.300 nan 0.000 0.505 11 S N 0.303 116.092 115.700 0.148 0.000 2.414 11 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 11 S C 2.356 176.945 174.600 -0.018 0.000 1.022 11 S CA 0.971 59.209 58.200 0.063 0.000 0.958 11 S CB -0.021 63.186 63.200 0.012 0.000 0.797 11 S HN 0.482 nan 8.310 nan 0.000 0.493 12 A N -0.033 122.699 122.820 -0.146 0.000 2.125 12 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 12 A C 1.403 178.691 177.584 -0.493 0.000 1.156 12 A CA 1.168 52.968 52.037 -0.395 0.000 0.671 12 A CB -0.473 18.138 19.000 -0.648 0.000 0.794 12 A HN 0.633 nan 8.150 nan 0.000 0.459 13 Y N -1.675 118.686 120.300 0.101 0.000 2.526 13 Y HA 0.298 4.847 4.550 -0.000 0.000 0.265 13 Y C 1.069 176.998 175.900 0.048 0.000 1.092 13 Y CA -0.758 57.390 58.100 0.080 0.000 1.277 13 Y CB 0.026 38.553 38.460 0.111 0.000 1.228 13 Y HN 0.023 nan 8.280 nan 0.000 0.507 14 R N 2.086 122.709 120.500 0.205 0.000 2.697 14 R HA 0.063 4.403 4.340 -0.000 0.000 0.265 14 R C 0.040 176.375 176.300 0.059 0.000 1.009 14 R CA 0.083 56.251 56.100 0.114 0.000 1.099 14 R CB 0.321 30.684 30.300 0.105 0.000 0.965 14 R HN 0.141 nan 8.270 nan 0.000 0.428 15 R N 2.218 122.738 120.500 0.033 0.000 2.389 15 R HA -0.078 4.261 4.340 -0.000 0.000 0.295 15 R C 1.222 177.521 176.300 -0.002 0.000 1.075 15 R CA -0.143 55.961 56.100 0.006 0.000 1.005 15 R CB 0.610 30.905 30.300 -0.008 0.000 0.987 15 R HN 0.754 nan 8.270 nan 0.000 0.452 16 E N 2.165 122.356 120.200 -0.015 0.000 2.197 16 E HA -0.312 4.038 4.350 -0.000 0.000 0.205 16 E C 0.132 176.723 176.600 -0.016 0.000 1.029 16 E CA 1.855 58.244 56.400 -0.018 0.000 0.828 16 E CB 0.176 29.857 29.700 -0.032 0.000 0.737 16 E HN 0.507 nan 8.360 nan 0.000 0.464 17 D N -0.478 119.910 120.400 -0.020 0.000 2.363 17 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 17 D C 0.903 177.200 176.300 -0.005 0.000 1.020 17 D CA 0.753 54.743 54.000 -0.016 0.000 0.892 17 D CB 0.727 41.514 40.800 -0.023 0.000 0.900 17 D HN 0.237 nan 8.370 nan 0.000 0.531 18 V N -2.450 117.465 119.914 0.002 0.000 3.017 18 V HA 0.311 4.431 4.120 -0.000 0.000 0.354 18 V C 1.162 177.269 176.094 0.022 0.000 1.389 18 V CA -0.346 61.961 62.300 0.011 0.000 1.163 18 V CB 0.378 32.207 31.823 0.011 0.000 1.178 18 V HN -0.158 nan 8.190 nan 0.000 0.547 19 M N 1.354 120.965 119.600 0.017 0.000 2.287 19 M HA 0.315 4.795 4.480 -0.000 0.000 0.266 19 M C 0.826 177.138 176.300 0.021 0.000 1.079 19 M CA 1.283 56.596 55.300 0.023 0.000 1.146 19 M CB 0.025 32.632 32.600 0.012 0.000 1.374 19 M HN 0.518 nan 8.290 nan 0.000 0.435 20 D N 0.467 120.875 120.400 0.013 0.000 2.352 20 D HA 0.286 4.926 4.640 -0.000 0.000 0.245 20 D C 0.779 177.088 176.300 0.015 0.000 1.224 20 D CA 0.284 54.291 54.000 0.011 0.000 0.879 20 D CB 1.034 41.837 40.800 0.005 0.000 1.057 20 D HN 0.328 nan 8.370 nan 0.000 0.491 21 A N 3.116 125.947 122.820 0.017 0.000 2.259 21 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 21 A C 1.520 179.113 177.584 0.015 0.000 1.178 21 A CA 1.457 53.506 52.037 0.020 0.000 0.734 21 A CB -0.493 18.519 19.000 0.021 0.000 0.774 21 A HN 0.604 nan 8.150 nan 0.000 0.481 22 T N -4.313 110.248 114.554 0.011 0.000 3.182 22 T HA 0.306 4.655 4.350 -0.000 0.000 0.277 22 T C 0.096 174.801 174.700 0.008 0.000 1.013 22 T CA 0.170 62.275 62.100 0.009 0.000 0.900 22 T CB -0.014 68.858 68.868 0.006 0.000 1.098 22 T HN 0.079 nan 8.240 nan 0.000 0.543 23 T N 1.767 116.326 114.554 0.009 0.000 2.824 23 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 23 T C -0.189 174.516 174.700 0.008 0.000 0.993 23 T CA -0.572 61.532 62.100 0.007 0.000 0.967 23 T CB 1.698 70.569 68.868 0.005 0.000 0.960 23 T HN 0.190 nan 8.240 nan 0.000 0.441 24 S N 2.228 117.932 115.700 0.008 0.000 2.670 24 S HA 0.005 4.475 4.470 -0.000 0.000 0.308 24 S C 1.762 176.367 174.600 0.008 0.000 1.232 24 S CA -0.018 58.187 58.200 0.009 0.000 1.126 24 S CB -0.121 63.084 63.200 0.008 0.000 0.897 24 S HN 0.848 nan 8.310 nan 0.000 0.508 25 S N 4.845 120.551 115.700 0.009 0.000 2.442 25 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 25 S C 1.685 176.289 174.600 0.007 0.000 1.007 25 S CA 0.626 58.831 58.200 0.008 0.000 0.965 25 S CB -0.298 62.907 63.200 0.009 0.000 0.773 25 S HN 0.815 nan 8.310 nan 0.000 0.504 26 Q N 1.674 121.479 119.800 0.009 0.000 2.112 26 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 26 Q C 2.648 178.654 176.000 0.010 0.000 0.987 26 Q CA 2.232 58.041 55.803 0.010 0.000 0.858 26 Q CB -1.649 27.096 28.738 0.011 0.000 0.905 26 Q HN 0.966 nan 8.270 nan 0.000 0.420 27 T N -1.066 113.492 114.554 0.008 0.000 2.803 27 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 27 T C 1.987 176.691 174.700 0.007 0.000 1.052 27 T CA 1.722 63.827 62.100 0.008 0.000 1.136 27 T CB -0.360 68.511 68.868 0.005 0.000 0.864 27 T HN 0.345 nan 8.240 nan 0.000 0.467 28 S N 1.394 117.097 115.700 0.005 0.000 2.548 28 S HA 0.060 4.529 4.470 -0.000 0.000 0.215 28 S C 2.202 176.805 174.600 0.005 0.000 0.976 28 S CA 0.551 58.752 58.200 0.002 0.000 0.908 28 S CB -0.470 62.727 63.200 -0.005 0.000 0.781 28 S HN 0.759 nan 8.310 nan 0.000 0.519 29 S N 3.095 118.800 115.700 0.008 0.000 2.359 29 S HA -0.239 4.231 4.470 -0.000 0.000 0.223 29 S C 1.754 176.367 174.600 0.020 0.000 1.039 29 S CA 1.329 59.535 58.200 0.011 0.000 1.042 29 S CB -0.934 62.274 63.200 0.014 0.000 0.915 29 S HN 0.636 nan 8.310 nan 0.000 0.439 30 E N 1.474 121.692 120.200 0.030 0.000 2.219 30 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 30 E C 1.582 178.213 176.600 0.052 0.000 0.998 30 E CA 1.694 58.121 56.400 0.045 0.000 0.818 30 E CB -0.453 29.271 29.700 0.041 0.000 0.741 30 E HN 0.765 nan 8.360 nan 0.000 0.477 31 D N 0.112 120.535 120.400 0.039 0.000 2.149 31 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 31 D C 2.006 178.344 176.300 0.063 0.000 0.967 31 D CA 0.479 54.508 54.000 0.049 0.000 0.848 31 D CB -0.031 40.781 40.800 0.020 0.000 0.998 31 D HN -0.005 nan 8.370 nan 0.000 0.474 32 R N 0.908 121.424 120.500 0.027 0.000 2.096 32 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 32 R C 2.045 178.341 176.300 -0.007 0.000 1.139 32 R CA 1.188 57.299 56.100 0.019 0.000 0.952 32 R CB -0.134 30.160 30.300 -0.010 0.000 0.854 32 R HN 0.158 nan 8.270 nan 0.000 0.436 33 K N -0.475 119.896 120.400 -0.048 0.000 2.062 33 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 33 K C 2.217 178.764 176.600 -0.089 0.000 1.051 33 K CA 1.097 57.274 56.287 -0.183 0.000 0.941 33 K CB -0.186 32.281 32.500 -0.054 0.000 0.719 33 K HN 0.282 nan 8.250 nan 0.000 0.440 34 G N 1.065 109.908 108.800 0.071 0.000 2.440 34 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 34 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 34 G C 1.324 176.300 174.900 0.126 0.000 1.154 34 G CA 0.581 45.759 45.100 0.131 0.000 0.767 34 G HN 0.229 nan 8.290 nan 0.000 0.552 35 F N 2.079 122.015 119.950 -0.024 0.000 2.084 35 F HA -0.038 4.489 4.527 -0.000 0.000 0.296 35 F C 2.925 178.702 175.800 -0.038 0.000 1.111 35 F CA 1.822 59.807 58.000 -0.025 0.000 1.224 35 F CB -0.485 38.494 39.000 -0.035 0.000 0.991 35 F HN 0.147 nan 8.300 nan 0.000 0.471 36 S N -0.608 114.990 115.700 -0.169 0.000 2.370 36 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 36 S C 1.955 176.419 174.600 -0.227 0.000 1.033 36 S CA 1.562 59.584 58.200 -0.298 0.000 1.011 36 S CB -0.851 62.190 63.200 -0.266 0.000 0.852 36 S HN 0.551 nan 8.310 nan 0.000 0.457 37 Y N 0.626 120.866 120.300 -0.100 0.000 2.352 37 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 37 Y C 2.275 178.105 175.900 -0.116 0.000 1.136 37 Y CA 0.165 58.215 58.100 -0.084 0.000 1.227 37 Y CB -0.122 38.313 38.460 -0.041 0.000 0.991 37 Y HN 0.211 nan 8.280 nan 0.000 0.545 38 L N -0.528 120.681 121.223 -0.023 0.000 2.027 38 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 38 L C 2.148 178.929 176.870 -0.149 0.000 1.074 38 L CA 1.350 56.139 54.840 -0.084 0.000 0.745 38 L CB -0.847 41.141 42.059 -0.118 0.000 0.898 38 L HN -0.036 nan 8.230 nan 0.000 0.433 39 V N -0.233 119.505 119.914 -0.292 0.000 2.252 39 V HA -0.384 3.736 4.120 -0.000 0.000 0.249 39 V C 2.505 178.530 176.094 -0.115 0.000 1.056 39 V CA 2.484 64.634 62.300 -0.249 0.000 1.022 39 V CB -1.402 30.232 31.823 -0.314 0.000 0.641 39 V HN 0.594 nan 8.190 nan 0.000 0.445 40 T N 0.394 114.906 114.554 -0.069 0.000 2.635 40 T HA -0.237 4.112 4.350 -0.000 0.000 0.267 40 T C 2.060 176.751 174.700 -0.016 0.000 1.040 40 T CA 1.882 63.974 62.100 -0.013 0.000 1.156 40 T CB -0.590 68.311 68.868 0.054 0.000 0.863 40 T HN 0.605 nan 8.240 nan 0.000 0.430 41 A N 1.313 124.125 122.820 -0.013 0.000 1.908 41 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 41 A C 2.572 180.141 177.584 -0.025 0.000 1.181 41 A CA 2.278 54.304 52.037 -0.019 0.000 0.627 41 A CB -1.319 17.672 19.000 -0.015 0.000 0.818 41 A HN 0.516 nan 8.150 nan 0.000 0.445 42 T N 0.304 114.836 114.554 -0.037 0.000 2.708 42 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 42 T C 2.266 176.950 174.700 -0.028 0.000 1.037 42 T CA 1.609 63.687 62.100 -0.037 0.000 1.146 42 T CB -0.567 68.270 68.868 -0.052 0.000 0.865 42 T HN 0.626 nan 8.240 nan 0.000 0.435 43 A N 0.864 123.666 122.820 -0.030 0.000 1.892 43 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 43 A C 2.729 180.308 177.584 -0.008 0.000 1.188 43 A CA 1.829 53.855 52.037 -0.019 0.000 0.631 43 A CB -1.479 17.509 19.000 -0.020 0.000 0.822 43 A HN 0.641 nan 8.150 nan 0.000 0.447 44 C N -1.289 118.006 119.300 -0.010 0.000 2.413 44 C HA -0.077 4.382 4.460 -0.000 0.000 0.276 44 C C 2.754 177.747 174.990 0.005 0.000 1.248 44 C CA 1.064 60.080 59.018 -0.005 0.000 1.742 44 C CB -1.362 26.371 27.740 -0.011 0.000 2.017 44 C HN 0.486 nan 8.230 nan 0.000 0.481 45 V N 1.566 121.481 119.914 0.002 0.000 2.287 45 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 45 V C 2.719 178.837 176.094 0.040 0.000 1.053 45 V CA 2.344 64.652 62.300 0.014 0.000 1.027 45 V CB -1.430 30.390 31.823 -0.005 0.000 0.646 45 V HN 0.615 nan 8.190 nan 0.000 0.447 46 A N 0.295 123.130 122.820 0.025 0.000 1.851 46 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 46 A C 2.428 180.068 177.584 0.093 0.000 1.195 46 A CA 2.809 54.875 52.037 0.049 0.000 0.622 46 A CB -1.270 17.739 19.000 0.015 0.000 0.831 46 A HN 0.530 nan 8.150 nan 0.000 0.444 47 T N 0.648 115.230 114.554 0.046 0.000 2.720 47 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 47 T C 2.175 176.892 174.700 0.028 0.000 1.037 47 T CA 1.847 63.964 62.100 0.029 0.000 1.144 47 T CB -0.655 68.217 68.868 0.007 0.000 0.864 47 T HN 0.651 nan 8.240 nan 0.000 0.444 48 A N 0.830 123.671 122.820 0.036 0.000 1.892 48 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 48 A C 2.116 179.725 177.584 0.042 0.000 1.188 48 A CA 1.946 53.999 52.037 0.027 0.000 0.631 48 A CB -1.163 17.857 19.000 0.033 0.000 0.822 48 A HN 0.601 nan 8.150 nan 0.000 0.447 49 Y N 0.519 120.798 120.300 -0.035 0.000 2.114 49 Y HA -0.101 4.449 4.550 -0.000 0.000 0.284 49 Y C 2.708 178.580 175.900 -0.047 0.000 1.143 49 Y CA 1.547 59.625 58.100 -0.036 0.000 1.135 49 Y CB -0.722 37.720 38.460 -0.030 0.000 0.980 49 Y HN 0.313 nan 8.280 nan 0.000 0.499 50 A N 0.782 123.604 122.820 0.002 0.000 1.892 50 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 50 A C 2.453 179.921 177.584 -0.193 0.000 1.188 50 A CA 2.443 54.412 52.037 -0.113 0.000 0.631 50 A CB -1.678 17.321 19.000 -0.003 0.000 0.822 50 A HN 0.679 nan 8.150 nan 0.000 0.447 51 A N -0.205 122.538 122.820 -0.129 0.000 1.865 51 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 51 A C 2.190 179.670 177.584 -0.174 0.000 1.191 51 A CA 2.228 54.183 52.037 -0.136 0.000 0.623 51 A CB -0.525 18.427 19.000 -0.082 0.000 0.826 51 A HN 0.422 nan 8.150 nan 0.000 0.444 52 K N 0.301 120.599 120.400 -0.169 0.000 2.074 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 52 K C 1.698 178.166 176.600 -0.221 0.000 1.048 52 K CA 1.991 58.178 56.287 -0.167 0.000 0.926 52 K CB -0.637 31.778 32.500 -0.142 0.000 0.713 52 K HN 0.580 nan 8.250 nan 0.000 0.444 53 N N 0.302 118.804 118.700 -0.329 0.000 2.106 53 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 53 N C 1.930 177.272 175.510 -0.281 0.000 1.029 53 N CA 1.295 54.152 53.050 -0.322 0.000 0.848 53 N CB -0.024 38.194 38.487 -0.449 0.000 1.007 53 N HN -0.011 nan 8.380 nan 0.000 0.423 54 V N 1.339 121.053 119.914 -0.333 0.000 2.343 54 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 54 V C 2.461 178.258 176.094 -0.496 0.000 1.051 54 V CA 1.109 63.106 62.300 -0.505 0.000 1.036 54 V CB -0.325 31.160 31.823 -0.563 0.000 0.654 54 V HN 0.059 nan 8.190 nan 0.000 0.451 55 V N -0.576 119.167 119.914 -0.285 0.000 2.295 55 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 55 V C 2.543 178.592 176.094 -0.074 0.000 1.049 55 V CA 2.580 64.793 62.300 -0.145 0.000 1.024 55 V CB -1.018 30.750 31.823 -0.093 0.000 0.648 55 V HN 0.580 nan 8.190 nan 0.000 0.447 56 T N -0.183 114.312 114.554 -0.098 0.000 2.597 56 T HA -0.333 4.016 4.350 -0.000 0.000 0.267 56 T C 1.952 176.645 174.700 -0.012 0.000 1.053 56 T CA 2.327 64.393 62.100 -0.057 0.000 1.165 56 T CB -0.318 68.499 68.868 -0.085 0.000 0.863 56 T HN 0.599 nan 8.240 nan 0.000 0.427 57 Q N -0.117 119.666 119.800 -0.028 0.000 2.002 57 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 57 Q C 2.229 178.366 176.000 0.228 0.000 0.988 57 Q CA 1.758 57.602 55.803 0.067 0.000 0.843 57 Q CB -0.455 28.309 28.738 0.043 0.000 0.908 57 Q HN 0.568 nan 8.270 nan 0.000 0.420 58 F N 0.168 120.098 119.950 -0.034 0.000 2.095 58 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 58 F C 2.356 178.140 175.800 -0.027 0.000 1.104 58 F CA 0.212 58.195 58.000 -0.028 0.000 1.232 58 F CB -0.145 38.838 39.000 -0.028 0.000 0.987 58 F HN 0.092 nan 8.300 nan 0.000 0.475 59 I N 0.559 121.231 120.570 0.169 0.000 2.208 59 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 59 I C 2.559 178.705 176.117 0.049 0.000 1.097 59 I CA 1.833 63.179 61.300 0.078 0.000 1.363 59 I CB -0.230 37.793 38.000 0.039 0.000 1.051 59 I HN 0.082 nan 8.210 nan 0.000 0.413 60 S N -1.034 114.696 115.700 0.051 0.000 2.607 60 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 60 S C 1.921 176.535 174.600 0.023 0.000 0.969 60 S CA 0.586 58.803 58.200 0.028 0.000 0.927 60 S CB -0.698 62.515 63.200 0.022 0.000 0.772 60 S HN 0.548 nan 8.310 nan 0.000 0.533 61 S N 1.073 116.793 115.700 0.033 0.000 2.561 61 S HA 0.197 4.667 4.470 -0.000 0.000 0.225 61 S C 1.515 176.104 174.600 -0.018 0.000 0.977 61 S CA 0.136 58.336 58.200 0.000 0.000 0.926 61 S CB -0.602 62.579 63.200 -0.032 0.000 0.769 61 S HN 0.575 nan 8.310 nan 0.000 0.533 62 L N 0.918 122.135 121.223 -0.009 0.000 2.298 62 L HA 0.187 4.527 4.340 -0.000 0.000 0.209 62 L C 1.344 178.204 176.870 -0.016 0.000 1.084 62 L CA -0.001 54.829 54.840 -0.017 0.000 0.816 62 L CB -0.533 41.520 42.059 -0.011 0.000 0.967 62 L HN 0.189 nan 8.230 nan 0.000 0.460 63 S N 0.607 116.300 115.700 -0.011 0.000 2.580 63 S HA 0.264 4.734 4.470 -0.000 0.000 0.261 63 S C 0.522 175.112 174.600 -0.018 0.000 1.366 63 S CA -0.418 57.774 58.200 -0.014 0.000 0.996 63 S CB 0.519 63.713 63.200 -0.010 0.000 0.902 63 S HN 0.276 nan 8.310 nan 0.000 0.566 64 A N 1.857 124.664 122.820 -0.021 0.000 2.565 64 A HA 0.356 4.676 4.320 -0.000 0.000 0.237 64 A C 0.860 178.432 177.584 -0.021 0.000 1.053 64 A CA -0.281 51.742 52.037 -0.024 0.000 0.755 64 A CB -0.364 18.619 19.000 -0.029 0.000 0.980 64 A HN 0.840 nan 8.150 nan 0.000 0.506 65 S N 1.602 117.289 115.700 -0.022 0.000 2.661 65 S HA 0.544 5.014 4.470 -0.000 0.000 0.265 65 S C 1.305 175.894 174.600 -0.019 0.000 1.225 65 S CA -0.220 57.969 58.200 -0.019 0.000 0.986 65 S CB 1.150 64.338 63.200 -0.020 0.000 1.008 65 S HN 1.496 nan 8.310 nan 0.000 0.565 66 A N 0.789 123.600 122.820 -0.016 0.000 2.014 66 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 66 A C 1.803 179.377 177.584 -0.016 0.000 1.163 66 A CA 1.175 53.203 52.037 -0.015 0.000 0.652 66 A CB -0.973 18.021 19.000 -0.011 0.000 0.808 66 A HN 0.938 nan 8.150 nan 0.000 0.449 67 D N -0.006 120.384 120.400 -0.017 0.000 2.350 67 D HA -0.059 4.580 4.640 -0.000 0.000 0.216 67 D C 0.270 176.557 176.300 -0.021 0.000 0.968 67 D CA 0.568 54.558 54.000 -0.017 0.000 0.894 67 D CB -0.477 40.313 40.800 -0.016 0.000 0.909 67 D HN 0.167 nan 8.370 nan 0.000 0.520 68 V N 3.268 123.168 119.914 -0.024 0.000 2.242 68 V HA 0.008 4.128 4.120 -0.000 0.000 0.242 68 V C 1.430 177.504 176.094 -0.033 0.000 1.240 68 V CA -0.302 61.979 62.300 -0.031 0.000 1.211 68 V CB -1.018 30.785 31.823 -0.034 0.000 1.338 68 V HN 0.095 nan 8.190 nan 0.000 0.499 69 L N 3.407 124.611 121.223 -0.031 0.000 2.013 69 L HA 0.180 4.520 4.340 -0.000 0.000 0.183 69 L C 0.794 177.642 176.870 -0.037 0.000 0.683 69 L CA 1.187 56.010 54.840 -0.029 0.000 1.511 69 L CB -0.481 41.563 42.059 -0.025 0.000 1.271 69 L HN 0.571 nan 8.230 nan 0.000 0.461 70 A N -0.683 122.113 122.820 -0.040 0.000 1.475 70 A HA 0.425 4.745 4.320 -0.000 0.000 0.233 70 A C -0.691 176.872 177.584 -0.035 0.000 1.498 70 A CA -0.710 51.297 52.037 -0.049 0.000 1.499 70 A CB -1.049 17.927 19.000 -0.039 0.000 0.718 70 A HN 0.424 nan 8.150 nan 0.000 0.704 71 L N 1.350 122.549 121.223 -0.040 0.000 2.468 71 L HA 0.588 4.928 4.340 -0.000 0.000 0.254 71 L C 1.661 178.551 176.870 0.033 0.000 1.171 71 L CA -0.115 54.723 54.840 -0.002 0.000 0.809 71 L CB 1.248 43.312 42.059 0.008 0.000 1.155 71 L HN 0.866 nan 8.230 nan 0.000 0.473 72 S N 0.491 116.238 115.700 0.079 0.000 2.401 72 S HA 0.217 4.687 4.470 -0.000 0.000 0.249 72 S C 0.406 175.162 174.600 0.259 0.000 1.237 72 S CA -0.552 57.721 58.200 0.123 0.000 1.000 72 S CB 0.461 63.708 63.200 0.078 0.000 1.013 72 S HN 0.502 nan 8.310 nan 0.000 0.494 73 K N -0.038 120.472 120.400 0.183 0.000 2.916 73 K HA 0.546 4.866 4.320 -0.000 0.000 0.320 73 K C -0.148 176.463 176.600 0.019 0.000 1.032 73 K CA -0.047 56.316 56.287 0.127 0.000 1.074 73 K CB -0.180 32.320 32.500 0.000 0.000 1.192 73 K HN 0.642 nan 8.250 nan 0.000 0.468 74 I N -0.141 120.319 120.570 -0.184 0.000 2.718 74 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 74 I C -1.761 174.179 176.117 -0.295 0.000 1.680 74 I CA -0.274 60.875 61.300 -0.251 0.000 1.068 74 I CB 1.470 39.201 38.000 -0.447 0.000 1.544 74 I HN 0.575 nan 8.210 nan 0.000 0.443 75 E N 7.326 127.405 120.200 -0.201 0.000 2.277 75 E HA 0.674 5.024 4.350 -0.000 0.000 0.274 75 E C -1.057 175.401 176.600 -0.236 0.000 1.022 75 E CA -0.761 55.516 56.400 -0.204 0.000 0.853 75 E CB 2.454 32.080 29.700 -0.122 0.000 1.086 75 E HN 0.439 nan 8.360 nan 0.000 0.397 76 I N 2.072 122.475 120.570 -0.278 0.000 2.586 76 I HA 0.169 4.338 4.170 -0.000 0.000 0.288 76 I C -0.473 175.509 176.117 -0.225 0.000 1.147 76 I CA -0.722 60.405 61.300 -0.289 0.000 1.047 76 I CB 1.932 39.592 38.000 -0.566 0.000 1.244 76 I HN 0.269 nan 8.210 nan 0.000 0.429 77 K N 6.350 126.680 120.400 -0.116 0.000 2.315 77 K HA 0.286 4.606 4.320 -0.000 0.000 0.291 77 K C 0.714 177.238 176.600 -0.127 0.000 1.074 77 K CA -0.294 55.934 56.287 -0.099 0.000 0.936 77 K CB 0.604 33.087 32.500 -0.028 0.000 1.049 77 K HN 0.675 nan 8.250 nan 0.000 0.471 78 L N 3.074 124.140 121.223 -0.262 0.000 2.651 78 L HA -0.153 4.187 4.340 -0.000 0.000 0.236 78 L C 1.375 178.237 176.870 -0.014 0.000 1.173 78 L CA 0.531 55.108 54.840 -0.439 0.000 0.843 78 L CB -0.223 41.353 42.059 -0.804 0.000 0.964 78 L HN 0.628 nan 8.230 nan 0.000 0.454 79 S N -1.071 114.652 115.700 0.038 0.000 2.486 79 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 79 S C 1.297 175.981 174.600 0.140 0.000 1.011 79 S CA 0.263 58.534 58.200 0.118 0.000 0.921 79 S CB 0.067 63.309 63.200 0.070 0.000 0.785 79 S HN 0.488 nan 8.310 nan 0.000 0.517 80 D N 1.502 121.975 120.400 0.122 0.000 2.317 80 D HA 0.042 4.682 4.640 -0.000 0.000 0.211 80 D C 0.362 176.777 176.300 0.192 0.000 0.966 80 D CA 0.669 54.750 54.000 0.136 0.000 0.876 80 D CB 0.114 40.996 40.800 0.137 0.000 0.927 80 D HN 0.397 nan 8.370 nan 0.000 0.519 81 I N 3.403 124.134 120.570 0.268 0.000 2.479 81 I HA 0.175 4.345 4.170 -0.000 0.000 0.279 81 I C -2.291 174.121 176.117 0.491 0.000 1.102 81 I CA -1.934 59.595 61.300 0.382 0.000 1.196 81 I CB 1.132 39.434 38.000 0.502 0.000 1.427 81 I HN -0.321 nan 8.210 nan 0.000 0.503 82 P HA -0.007 nan 4.420 nan 0.000 0.271 82 P C -0.058 177.327 177.300 0.142 0.000 1.233 82 P CA -0.130 63.129 63.100 0.264 0.000 0.789 82 P CB 0.906 32.675 31.700 0.115 0.000 0.951 83 E N 0.044 120.078 120.200 -0.277 0.000 2.437 83 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 83 E C 1.040 177.397 176.600 -0.406 0.000 1.030 83 E CA 0.750 56.541 56.400 -1.015 0.000 0.934 83 E CB -0.456 28.660 29.700 -0.974 0.000 0.943 83 E HN 0.787 nan 8.360 nan 0.000 0.444 84 G N 3.246 111.831 108.800 -0.357 0.000 2.148 84 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 84 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 84 G C 0.055 174.897 174.900 -0.096 0.000 0.981 84 G CA 0.741 45.731 45.100 -0.183 0.000 0.670 84 G HN 0.527 nan 8.290 nan 0.000 0.528 85 K N -0.416 119.959 120.400 -0.042 0.000 2.435 85 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 85 K C -0.931 175.718 176.600 0.081 0.000 0.954 85 K CA -0.886 55.413 56.287 0.019 0.000 0.820 85 K CB 1.286 33.818 32.500 0.053 0.000 1.292 85 K HN 0.146 nan 8.250 nan 0.000 0.436 86 N N 1.329 120.062 118.700 0.055 0.000 2.269 86 N HA 0.506 5.246 4.740 -0.000 0.000 0.304 86 N C -1.965 173.622 175.510 0.130 0.000 1.072 86 N CA -0.515 52.588 53.050 0.089 0.000 0.802 86 N CB 1.938 40.395 38.487 -0.051 0.000 1.348 86 N HN 0.224 nan 8.380 nan 0.000 0.484 87 V N 1.005 121.070 119.914 0.252 0.000 2.808 87 V HA 0.815 4.934 4.120 -0.000 0.000 0.308 87 V C -0.464 175.889 176.094 0.431 0.000 1.099 87 V CA -1.025 61.425 62.300 0.250 0.000 0.920 87 V CB 1.421 33.383 31.823 0.232 0.000 1.014 87 V HN 0.914 nan 8.190 nan 0.000 0.425 88 A N 3.773 126.751 122.820 0.263 0.000 2.312 88 A HA 0.959 5.279 4.320 -0.000 0.000 0.326 88 A C -1.281 176.366 177.584 0.106 0.000 1.172 88 A CA -0.210 52.067 52.037 0.400 0.000 0.821 88 A CB 0.589 19.815 19.000 0.376 0.000 1.166 88 A HN 0.598 nan 8.150 nan 0.000 0.493 89 F N 0.702 120.719 119.950 0.111 0.000 2.556 89 F HA 0.501 5.028 4.527 -0.000 0.000 0.314 89 F C 0.298 176.154 175.800 0.094 0.000 1.106 89 F CA -1.016 57.025 58.000 0.068 0.000 0.911 89 F CB 2.047 41.050 39.000 0.005 0.000 1.190 89 F HN 0.579 nan 8.300 nan 0.000 0.448 90 K N 1.818 122.363 120.400 0.242 0.000 2.414 90 K HA 0.283 4.603 4.320 -0.000 0.000 0.272 90 K C -1.638 175.164 176.600 0.337 0.000 0.993 90 K CA 0.315 56.724 56.287 0.203 0.000 0.964 90 K CB 0.356 32.937 32.500 0.133 0.000 0.925 90 K HN 0.629 nan 8.250 nan 0.000 0.487 91 W N 4.030 125.342 121.300 0.020 0.000 4.150 91 W HA 0.213 4.872 4.660 -0.000 0.000 0.264 91 W C -0.852 175.653 176.519 -0.022 0.000 1.296 91 W CA -0.633 56.713 57.345 0.002 0.000 1.270 91 W CB 0.625 30.083 29.460 -0.003 0.000 1.214 91 W HN 0.780 nan 8.180 nan 0.000 0.538 92 R N 3.479 123.684 120.500 -0.493 0.000 3.569 92 R HA -0.194 4.146 4.340 -0.000 0.000 0.260 92 R C 1.005 177.122 176.300 -0.304 0.000 1.078 92 R CA 2.026 57.794 56.100 -0.552 0.000 0.716 92 R CB -1.491 28.191 30.300 -1.031 0.000 1.088 92 R HN 1.652 nan 8.270 nan 0.000 0.473 93 G N -0.611 108.097 108.800 -0.154 0.000 4.045 93 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 93 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 93 G C -0.371 174.488 174.900 -0.068 0.000 1.772 93 G CA 0.071 45.111 45.100 -0.099 0.000 1.264 93 G HN 0.127 nan 8.290 nan 0.000 0.609 94 K N 2.465 122.806 120.400 -0.098 0.000 2.219 94 K HA 0.444 4.764 4.320 -0.000 0.000 0.258 94 K C -1.920 174.646 176.600 -0.056 0.000 1.008 94 K CA -1.328 54.909 56.287 -0.083 0.000 0.928 94 K CB 0.177 32.610 32.500 -0.112 0.000 0.983 94 K HN 0.224 nan 8.250 nan 0.000 0.484 95 P HA -0.076 nan 4.420 nan 0.000 0.274 95 P C -0.758 176.496 177.300 -0.076 0.000 1.248 95 P CA -0.000 63.048 63.100 -0.087 0.000 0.827 95 P CB 0.312 31.870 31.700 -0.236 0.000 0.972 96 L N -0.305 120.880 121.223 -0.063 0.000 2.639 96 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 96 L C -1.807 175.118 176.870 0.093 0.000 0.948 96 L CA -0.366 54.490 54.840 0.027 0.000 0.912 96 L CB 0.553 42.753 42.059 0.234 0.000 1.294 96 L HN 0.012 nan 8.230 nan 0.000 0.412 97 F N 4.387 124.407 119.950 0.118 0.000 2.399 97 F HA 0.797 5.324 4.527 -0.000 0.000 0.328 97 F C 0.245 176.094 175.800 0.081 0.000 1.084 97 F CA -1.050 57.040 58.000 0.150 0.000 1.053 97 F CB 1.988 41.076 39.000 0.147 0.000 1.209 97 F HN 0.188 nan 8.300 nan 0.000 0.502 98 V N 3.018 123.150 119.914 0.363 0.000 2.555 98 V HA 0.374 4.494 4.120 -0.000 0.000 0.283 98 V C -0.572 175.725 176.094 0.338 0.000 1.020 98 V CA -0.866 61.552 62.300 0.196 0.000 0.883 98 V CB 1.564 33.363 31.823 -0.040 0.000 1.030 98 V HN 0.734 nan 8.190 nan 0.000 0.448 99 R N 2.484 123.197 120.500 0.355 0.000 2.437 99 R HA 0.497 4.837 4.340 -0.000 0.000 0.310 99 R C -0.602 175.903 176.300 0.342 0.000 0.955 99 R CA -0.656 55.633 56.100 0.315 0.000 0.851 99 R CB 1.194 31.614 30.300 0.199 0.000 1.161 99 R HN 0.895 nan 8.270 nan 0.000 0.446 100 H N 4.783 123.904 119.070 0.084 0.000 2.846 100 H HA 0.213 4.769 4.556 -0.000 0.000 0.278 100 H C -0.492 174.652 175.328 -0.307 0.000 1.117 100 H CA -0.562 55.229 56.048 -0.429 0.000 1.406 100 H CB 0.462 29.899 29.762 -0.540 0.000 1.445 100 H HN 0.354 nan 8.280 nan 0.000 0.469 101 R N 3.088 123.533 120.500 -0.092 0.000 2.308 101 R HA 0.099 4.439 4.340 -0.000 0.000 0.305 101 R C 0.293 176.484 176.300 -0.181 0.000 1.053 101 R CA -0.423 55.612 56.100 -0.109 0.000 0.957 101 R CB 1.099 31.377 30.300 -0.036 0.000 1.022 101 R HN 0.639 nan 8.270 nan 0.000 0.461 102 T N -0.827 113.610 114.554 -0.196 0.000 2.868 102 T HA -0.010 4.340 4.350 -0.000 0.000 0.292 102 T C 1.034 175.666 174.700 -0.112 0.000 1.028 102 T CA -0.645 61.339 62.100 -0.193 0.000 1.059 102 T CB 1.495 70.260 68.868 -0.172 0.000 0.991 102 T HN 0.642 nan 8.240 nan 0.000 0.531 103 Q N 0.892 120.637 119.800 -0.091 0.000 2.500 103 Q HA 0.089 4.429 4.340 -0.000 0.000 0.213 103 Q C 2.140 178.113 176.000 -0.045 0.000 0.974 103 Q CA 0.947 56.717 55.803 -0.054 0.000 0.918 103 Q CB -0.700 28.012 28.738 -0.042 0.000 0.980 103 Q HN 0.921 nan 8.270 nan 0.000 0.505 104 A N 0.315 123.099 122.820 -0.059 0.000 1.972 104 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 104 A C 1.586 179.145 177.584 -0.042 0.000 1.169 104 A CA 1.600 53.606 52.037 -0.051 0.000 0.635 104 A CB -0.158 18.805 19.000 -0.061 0.000 0.810 104 A HN 0.551 nan 8.150 nan 0.000 0.446 105 E N -0.496 119.679 120.200 -0.043 0.000 2.132 105 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 105 E C 1.721 178.319 176.600 -0.004 0.000 0.951 105 E CA 0.432 56.816 56.400 -0.026 0.000 0.843 105 E CB -0.263 29.418 29.700 -0.033 0.000 0.807 105 E HN 0.559 nan 8.360 nan 0.000 0.467 106 I N 2.568 123.135 120.570 -0.006 0.000 2.358 106 I HA -0.366 3.804 4.170 -0.000 0.000 0.257 106 I C 1.815 177.950 176.117 0.029 0.000 1.123 106 I CA 0.882 62.192 61.300 0.017 0.000 1.393 106 I CB -0.605 37.398 38.000 0.005 0.000 1.073 106 I HN 0.168 nan 8.210 nan 0.000 0.437 107 N N 0.811 119.519 118.700 0.013 0.000 2.081 107 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 107 N C 1.793 177.314 175.510 0.019 0.000 1.053 107 N CA 1.202 54.262 53.050 0.018 0.000 0.846 107 N CB -0.629 37.860 38.487 0.003 0.000 1.032 107 N HN 0.448 nan 8.380 nan 0.000 0.431 108 Q N 0.863 120.668 119.800 0.008 0.000 2.118 108 Q HA -0.183 4.157 4.340 -0.000 0.000 0.211 108 Q C 1.465 177.478 176.000 0.023 0.000 0.998 108 Q CA 1.375 57.183 55.803 0.009 0.000 0.872 108 Q CB -0.158 28.580 28.738 0.001 0.000 0.925 108 Q HN 0.366 nan 8.270 nan 0.000 0.414 109 E N -0.509 119.713 120.200 0.036 0.000 2.333 109 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 109 E C 1.169 177.769 176.600 0.002 0.000 1.007 109 E CA 1.017 57.443 56.400 0.044 0.000 0.845 109 E CB 0.062 29.806 29.700 0.073 0.000 0.766 109 E HN 0.398 nan 8.360 nan 0.000 0.507 110 A N 0.305 123.133 122.820 0.013 0.000 2.431 110 A HA 0.110 4.430 4.320 -0.000 0.000 0.239 110 A C 0.850 178.431 177.584 -0.006 0.000 1.230 110 A CA -0.213 51.834 52.037 0.016 0.000 0.928 110 A CB 0.435 19.532 19.000 0.162 0.000 1.006 110 A HN -0.029 nan 8.150 nan 0.000 0.520 111 E N 0.610 120.807 120.200 -0.005 0.000 3.269 111 E HA 0.385 4.735 4.350 -0.000 0.000 0.221 111 E C -1.338 175.260 176.600 -0.004 0.000 1.113 111 E CA -0.046 56.358 56.400 0.007 0.000 1.385 111 E CB 0.877 30.586 29.700 0.016 0.000 1.345 111 E HN 0.222 nan 8.360 nan 0.000 0.435 112 V N 0.165 120.063 119.914 -0.027 0.000 2.925 112 V HA 0.119 4.239 4.120 -0.000 0.000 0.311 112 V C 0.002 176.092 176.094 -0.007 0.000 1.104 112 V CA -1.152 61.148 62.300 -0.001 0.000 0.954 112 V CB 2.295 34.135 31.823 0.028 0.000 1.022 112 V HN 0.230 nan 8.190 nan 0.000 0.427 113 D N 1.988 122.398 120.400 0.017 0.000 2.503 113 D HA -0.017 4.623 4.640 -0.000 0.000 0.280 113 D C 1.054 177.363 176.300 0.016 0.000 1.405 113 D CA 0.437 54.449 54.000 0.021 0.000 1.049 113 D CB 1.232 42.050 40.800 0.029 0.000 1.127 113 D HN 0.367 nan 8.370 nan 0.000 0.551 114 V N 2.404 122.323 119.914 0.007 0.000 3.444 114 V HA -0.164 3.956 4.120 -0.000 0.000 0.271 114 V C 2.195 178.307 176.094 0.031 0.000 1.188 114 V CA 1.436 63.741 62.300 0.009 0.000 1.168 114 V CB -0.358 31.476 31.823 0.018 0.000 0.810 114 V HN 0.494 nan 8.190 nan 0.000 0.500 115 S N -0.498 115.221 115.700 0.032 0.000 2.486 115 S HA 0.080 4.550 4.470 -0.000 0.000 0.220 115 S C 1.379 175.996 174.600 0.029 0.000 1.011 115 S CA -0.055 58.164 58.200 0.032 0.000 0.921 115 S CB -0.142 63.077 63.200 0.031 0.000 0.785 115 S HN 0.589 nan 8.310 nan 0.000 0.517 116 K N 1.347 121.764 120.400 0.029 0.000 2.577 116 K HA 0.389 4.709 4.320 -0.000 0.000 0.210 116 K C -0.670 175.947 176.600 0.027 0.000 1.048 116 K CA -0.084 56.220 56.287 0.029 0.000 1.188 116 K CB 0.039 32.559 32.500 0.033 0.000 0.910 116 K HN 0.381 nan 8.250 nan 0.000 0.483 117 L N 0.504 121.743 121.223 0.027 0.000 2.317 117 L HA 0.353 4.692 4.340 -0.000 0.000 0.281 117 L C 1.604 178.492 176.870 0.030 0.000 1.024 117 L CA -0.601 54.254 54.840 0.025 0.000 0.810 117 L CB 1.531 43.608 42.059 0.031 0.000 1.240 117 L HN 0.097 nan 8.230 nan 0.000 0.427 118 R N 0.951 121.467 120.500 0.026 0.000 2.080 118 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 118 R C 0.154 176.503 176.300 0.082 0.000 1.137 118 R CA 1.624 57.752 56.100 0.047 0.000 0.943 118 R CB 0.170 30.491 30.300 0.034 0.000 0.846 118 R HN 0.606 nan 8.270 nan 0.000 0.431 119 D N 0.775 121.230 120.400 0.092 0.000 2.477 119 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 119 D C -2.501 173.833 176.300 0.056 0.000 1.102 119 D CA -2.552 51.498 54.000 0.084 0.000 0.901 119 D CB 1.224 42.099 40.800 0.125 0.000 1.026 119 D HN 0.088 nan 8.370 nan 0.000 0.515 120 P HA 0.059 nan 4.420 nan 0.000 0.265 120 P C -0.670 176.658 177.300 0.048 0.000 1.222 120 P CA 0.087 63.212 63.100 0.041 0.000 0.767 120 P CB 0.768 32.490 31.700 0.036 0.000 0.801 121 Q N 1.022 120.858 119.800 0.060 0.000 2.522 121 Q HA 0.269 4.609 4.340 -0.000 0.000 0.285 121 Q C -1.124 174.938 176.000 0.104 0.000 0.982 121 Q CA -0.684 55.170 55.803 0.085 0.000 0.805 121 Q CB 2.026 30.814 28.738 0.083 0.000 1.457 121 Q HN 0.567 nan 8.270 nan 0.000 0.394 122 H N 1.475 120.579 119.070 0.057 0.000 2.467 122 H HA 0.063 4.619 4.556 -0.000 0.000 0.326 122 H C 0.190 175.564 175.328 0.077 0.000 1.094 122 H CA 0.060 56.146 56.048 0.063 0.000 1.253 122 H CB 1.604 31.398 29.762 0.052 0.000 1.439 122 H HN 0.836 nan 8.280 nan 0.000 0.479 123 D N 3.824 124.295 120.400 0.118 0.000 2.244 123 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 123 D C 1.794 178.255 176.300 0.267 0.000 1.006 123 D CA 1.554 55.665 54.000 0.185 0.000 0.888 123 D CB 0.225 41.095 40.800 0.116 0.000 0.912 123 D HN 0.627 nan 8.370 nan 0.000 0.452 124 L N -0.125 121.340 121.223 0.404 0.000 1.988 124 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 124 L C 1.803 178.763 176.870 0.151 0.000 1.071 124 L CA 1.651 56.620 54.840 0.215 0.000 0.744 124 L CB -0.796 41.301 42.059 0.064 0.000 0.893 124 L HN 0.122 nan 8.230 nan 0.000 0.433 125 D N -1.054 119.428 120.400 0.136 0.000 2.371 125 D HA -0.092 4.548 4.640 -0.000 0.000 0.234 125 D C 1.861 178.221 176.300 0.101 0.000 1.049 125 D CA 0.393 54.449 54.000 0.093 0.000 0.907 125 D CB -0.019 40.824 40.800 0.071 0.000 0.891 125 D HN 0.216 nan 8.370 nan 0.000 0.531 126 R N -0.020 120.564 120.500 0.140 0.000 2.103 126 R HA 0.177 4.517 4.340 -0.000 0.000 0.212 126 R C 0.951 177.356 176.300 0.175 0.000 1.107 126 R CA 0.774 56.960 56.100 0.144 0.000 1.025 126 R CB 0.319 30.718 30.300 0.165 0.000 0.929 126 R HN 0.266 nan 8.270 nan 0.000 0.456 127 V N -2.017 118.029 119.914 0.221 0.000 3.352 127 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 127 V C 0.447 176.719 176.094 0.295 0.000 1.228 127 V CA -0.756 61.737 62.300 0.323 0.000 1.017 127 V CB 1.746 33.780 31.823 0.351 0.000 1.237 127 V HN -0.004 nan 8.190 nan 0.000 0.472 128 K N -1.140 119.525 120.400 0.441 0.000 2.418 128 K HA 0.372 4.692 4.320 -0.000 0.000 0.208 128 K C 0.228 177.066 176.600 0.396 0.000 1.261 128 K CA -0.091 56.445 56.287 0.415 0.000 0.874 128 K CB 0.401 33.216 32.500 0.525 0.000 1.451 128 K HN 0.456 nan 8.250 nan 0.000 0.466 129 K N 2.204 122.921 120.400 0.529 0.000 2.292 129 K HA 0.200 4.520 4.320 -0.000 0.000 0.270 129 K C -2.403 174.330 176.600 0.221 0.000 1.062 129 K CA -1.811 54.607 56.287 0.218 0.000 0.916 129 K CB 1.597 34.008 32.500 -0.148 0.000 1.166 129 K HN -0.173 nan 8.250 nan 0.000 0.458 130 P HA -0.248 nan 4.420 nan 0.000 0.222 130 P C 0.599 177.909 177.300 0.018 0.000 1.139 130 P CA 1.306 64.459 63.100 0.089 0.000 0.790 130 P CB 0.260 31.996 31.700 0.060 0.000 0.757 131 E N -2.475 117.675 120.200 -0.084 0.000 2.476 131 E HA -0.025 4.325 4.350 -0.000 0.000 0.199 131 E C -0.160 176.134 176.600 -0.510 0.000 1.021 131 E CA 0.178 56.398 56.400 -0.299 0.000 0.907 131 E CB -0.125 29.311 29.700 -0.440 0.000 0.974 131 E HN 0.315 nan 8.360 nan 0.000 0.489 132 W N 0.639 122.002 121.300 0.104 0.000 2.785 132 W HA 0.539 5.199 4.660 -0.000 0.000 0.333 132 W C -0.949 175.671 176.519 0.169 0.000 1.062 132 W CA -1.063 56.361 57.345 0.132 0.000 1.233 132 W CB 2.015 31.587 29.460 0.187 0.000 1.413 132 W HN -0.231 nan 8.180 nan 0.000 0.489 133 V N 5.722 125.857 119.914 0.368 0.000 2.531 133 V HA 0.638 4.757 4.120 -0.000 0.000 0.301 133 V C -1.032 175.195 176.094 0.222 0.000 1.034 133 V CA -0.894 61.577 62.300 0.284 0.000 0.865 133 V CB 1.125 33.105 31.823 0.261 0.000 0.995 133 V HN 0.529 nan 8.190 nan 0.000 0.424 134 I N 7.830 128.478 120.570 0.130 0.000 2.466 134 I HA 0.616 4.786 4.170 -0.000 0.000 0.289 134 I C -1.130 175.088 176.117 0.168 0.000 1.026 134 I CA -0.603 60.710 61.300 0.022 0.000 1.078 134 I CB 1.741 39.454 38.000 -0.478 0.000 1.249 134 I HN 0.537 nan 8.210 nan 0.000 0.429 135 L N 5.441 126.771 121.223 0.177 0.000 2.600 135 L HA 0.600 4.940 4.340 -0.000 0.000 0.257 135 L C -0.643 176.252 176.870 0.042 0.000 1.048 135 L CA -1.006 53.921 54.840 0.145 0.000 0.869 135 L CB 0.995 43.140 42.059 0.144 0.000 1.482 135 L HN 0.091 nan 8.230 nan 0.000 0.408 136 V N 1.189 121.095 119.914 -0.013 0.000 2.372 136 V HA 0.403 4.523 4.120 -0.000 0.000 0.261 136 V C 1.252 177.135 176.094 -0.352 0.000 1.055 136 V CA 0.063 62.290 62.300 -0.122 0.000 0.930 136 V CB 0.541 32.333 31.823 -0.052 0.000 1.031 136 V HN 0.958 nan 8.190 nan 0.000 0.479 137 G N 4.865 113.185 108.800 -0.799 0.000 2.894 137 G HA2 0.273 4.233 3.960 -0.000 0.000 0.265 137 G HA3 0.273 4.233 3.960 -0.000 0.000 0.265 137 G C -0.097 174.528 174.900 -0.459 0.000 0.735 137 G CA 0.141 44.583 45.100 -1.096 0.000 2.064 137 G HN 0.566 nan 8.290 nan 0.000 0.590 138 V N 1.191 120.928 119.914 -0.296 0.000 2.524 138 V HA 0.170 4.290 4.120 -0.000 0.000 0.297 138 V C 0.432 176.447 176.094 -0.131 0.000 1.035 138 V CA -1.566 60.632 62.300 -0.170 0.000 0.867 138 V CB 1.208 32.954 31.823 -0.128 0.000 1.004 138 V HN 0.464 nan 8.190 nan 0.000 0.426 139 C N 4.739 123.996 119.300 -0.073 0.000 2.596 139 C HA 0.128 4.588 4.460 -0.000 0.000 0.414 139 C C 2.213 177.259 174.990 0.094 0.000 1.396 139 C CA 0.952 59.998 59.018 0.045 0.000 1.698 139 C CB 0.181 28.005 27.740 0.140 0.000 2.572 139 C HN 1.127 nan 8.230 nan 0.000 0.604 140 T N 1.988 116.646 114.554 0.173 0.000 3.113 140 T HA -0.091 4.258 4.350 -0.000 0.000 0.263 140 T C 1.449 176.202 174.700 0.089 0.000 1.143 140 T CA 1.575 63.743 62.100 0.113 0.000 1.090 140 T CB -0.532 68.419 68.868 0.140 0.000 0.922 140 T HN 0.945 nan 8.240 nan 0.000 0.521 141 H N 1.330 120.415 119.070 0.025 0.000 2.368 141 H HA 0.178 4.734 4.556 -0.000 0.000 0.303 141 H C 0.779 176.090 175.328 -0.028 0.000 1.043 141 H CA 1.087 57.122 56.048 -0.022 0.000 1.238 141 H CB -0.054 29.723 29.762 0.025 0.000 1.417 141 H HN 0.310 nan 8.280 nan 0.000 0.548 142 L N 0.256 121.379 121.223 -0.166 0.000 3.288 142 L HA 0.241 4.581 4.340 -0.000 0.000 0.293 142 L C 0.912 177.742 176.870 -0.066 0.000 1.294 142 L CA 0.394 55.099 54.840 -0.226 0.000 1.006 142 L CB 1.498 43.326 42.059 -0.385 0.000 1.407 142 L HN 0.839 nan 8.230 nan 0.000 0.592 143 G N -0.590 108.198 108.800 -0.019 0.000 2.184 143 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 143 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 143 G C 0.490 175.380 174.900 -0.017 0.000 0.975 143 G CA 0.170 45.257 45.100 -0.021 0.000 0.642 143 G HN 0.406 nan 8.290 nan 0.000 0.536 144 c N -0.065 118.537 118.600 0.003 0.000 2.705 144 c HA 0.497 5.067 4.570 -0.000 0.000 0.365 144 c C 1.438 175.520 174.090 -0.014 0.000 1.353 144 c CA -0.419 55.903 56.329 -0.011 0.000 2.339 144 c CB 1.043 43.538 42.510 -0.024 0.000 2.576 144 c HN 0.433 nan 8.230 nan 0.000 0.716 145 V N 3.934 123.845 119.914 -0.004 0.000 2.408 145 V HA 0.197 4.317 4.120 -0.000 0.000 0.267 145 V C -1.998 174.140 176.094 0.074 0.000 1.047 145 V CA -0.876 61.436 62.300 0.021 0.000 0.937 145 V CB 0.495 32.351 31.823 0.055 0.000 0.999 145 V HN 0.771 nan 8.190 nan 0.000 0.472 146 P HA 0.221 nan 4.420 nan 0.000 0.268 146 P C -0.256 177.195 177.300 0.251 0.000 1.204 146 P CA -0.029 63.142 63.100 0.117 0.000 0.768 146 P CB 0.470 32.136 31.700 -0.056 0.000 0.842 147 I N 2.118 122.836 120.570 0.248 0.000 2.371 147 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 147 I C 0.838 177.132 176.117 0.294 0.000 1.028 147 I CA -0.590 60.858 61.300 0.247 0.000 1.345 147 I CB 0.871 38.999 38.000 0.213 0.000 1.407 147 I HN 0.335 nan 8.210 nan 0.000 0.501 148 A N 5.902 128.831 122.820 0.183 0.000 2.401 148 A HA 0.279 4.598 4.320 -0.000 0.000 0.259 148 A C 0.596 178.122 177.584 -0.096 0.000 1.103 148 A CA -0.227 51.779 52.037 -0.052 0.000 0.789 148 A CB 0.042 18.929 19.000 -0.189 0.000 1.035 148 A HN 0.917 nan 8.150 nan 0.000 0.491 149 N N -0.088 118.488 118.700 -0.207 0.000 2.806 149 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 149 N C -0.345 175.160 175.510 -0.007 0.000 1.081 149 N CA 1.283 54.269 53.050 -0.107 0.000 0.680 149 N CB -1.617 36.820 38.487 -0.083 0.000 0.941 149 N HN 1.357 nan 8.380 nan 0.000 0.554 150 S N -2.499 113.236 115.700 0.058 0.000 2.588 150 S HA 0.890 5.360 4.470 -0.000 0.000 0.269 150 S C 0.295 175.015 174.600 0.201 0.000 1.157 150 S CA 0.362 58.631 58.200 0.115 0.000 0.824 150 S CB 2.651 65.959 63.200 0.180 0.000 1.126 150 S HN 1.364 nan 8.310 nan 0.000 0.464 151 G N 1.046 109.917 108.800 0.118 0.000 2.500 151 G HA2 0.031 3.991 3.960 -0.000 0.000 0.209 151 G HA3 0.031 3.991 3.960 -0.000 0.000 0.209 151 G C -1.044 173.923 174.900 0.111 0.000 1.283 151 G CA 0.092 45.360 45.100 0.280 0.000 0.960 151 G HN 0.826 nan 8.290 nan 0.000 0.528 152 D N -0.092 120.363 120.400 0.093 0.000 2.501 152 D HA 0.333 4.973 4.640 -0.000 0.000 0.224 152 D C 0.246 176.423 176.300 -0.205 0.000 1.202 152 D CA 0.252 54.189 54.000 -0.106 0.000 0.829 152 D CB 0.321 40.950 40.800 -0.286 0.000 1.023 152 D HN 0.184 nan 8.370 nan 0.000 0.499 153 F N 0.259 120.197 119.950 -0.019 0.000 2.810 153 F HA 0.293 4.820 4.527 -0.000 0.000 0.353 153 F C 1.575 177.387 175.800 0.020 0.000 1.227 153 F CA -0.889 57.118 58.000 0.012 0.000 1.210 153 F CB 0.735 39.770 39.000 0.059 0.000 1.039 153 F HN -0.043 nan 8.300 nan 0.000 0.509 154 G N 0.718 109.574 108.800 0.093 0.000 2.352 154 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.295 154 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.295 154 G C 1.030 175.923 174.900 -0.013 0.000 0.991 154 G CA 0.735 45.845 45.100 0.017 0.000 0.796 154 G HN 0.736 nan 8.290 nan 0.000 0.511 155 G N -1.121 107.715 108.800 0.060 0.000 2.727 155 G HA2 0.603 4.563 3.960 -0.000 0.000 0.212 155 G HA3 0.603 4.563 3.960 -0.000 0.000 0.212 155 G C -0.166 174.551 174.900 -0.305 0.000 2.076 155 G CA -0.013 45.038 45.100 -0.081 0.000 0.744 155 G HN 0.411 nan 8.290 nan 0.000 0.775 156 Y N -2.161 118.293 120.300 0.256 0.000 2.638 156 Y HA 0.675 5.224 4.550 -0.000 0.000 0.339 156 Y C -1.538 174.611 175.900 0.416 0.000 1.084 156 Y CA -1.305 56.945 58.100 0.250 0.000 1.068 156 Y CB 1.960 40.509 38.460 0.148 0.000 1.294 156 Y HN 0.396 nan 8.280 nan 0.000 0.480 157 Y N 0.768 121.289 120.300 0.368 0.000 2.386 157 Y HA 0.524 5.074 4.550 -0.000 0.000 0.334 157 Y C -1.200 174.807 175.900 0.178 0.000 1.002 157 Y CA -1.779 56.454 58.100 0.222 0.000 1.068 157 Y CB 1.362 39.912 38.460 0.150 0.000 1.203 157 Y HN 0.893 nan 8.280 nan 0.000 0.443 158 C N 10.000 129.062 119.300 -0.397 0.000 2.303 158 C HA 0.410 4.870 4.460 -0.000 0.000 0.341 158 C C -1.172 173.361 174.990 -0.762 0.000 1.244 158 C CA -1.875 56.936 59.018 -0.345 0.000 1.765 158 C CB 0.100 27.792 27.740 -0.079 0.000 2.379 158 C HN 0.778 nan 8.230 nan 0.000 0.530 159 P HA 0.024 nan 4.420 nan 0.000 0.242 159 P C 1.142 178.282 177.300 -0.266 0.000 1.197 159 P CA 0.838 63.746 63.100 -0.320 0.000 0.765 159 P CB -0.108 31.546 31.700 -0.077 0.000 0.936 160 c N -1.363 117.041 118.600 -0.327 0.000 2.519 160 c HA 0.067 4.637 4.570 -0.000 0.000 0.281 160 c C 1.637 175.227 174.090 -0.832 0.000 1.331 160 c CA 0.888 56.910 56.329 -0.511 0.000 1.725 160 c CB -1.574 40.670 42.510 -0.443 0.000 2.079 160 c HN 0.395 nan 8.230 nan 0.000 0.496 161 H N -1.618 117.421 119.070 -0.052 0.000 3.124 161 H HA 0.356 4.912 4.556 -0.000 0.000 0.250 161 H C 0.972 176.231 175.328 -0.115 0.000 1.184 161 H CA 0.512 56.538 56.048 -0.037 0.000 1.013 161 H CB -0.082 29.703 29.762 0.038 0.000 1.891 161 H HN 0.321 nan 8.280 nan 0.000 0.687 162 G N 1.339 110.039 108.800 -0.166 0.000 2.368 162 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.290 162 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.290 162 G C -0.317 174.447 174.900 -0.226 0.000 1.098 162 G CA 0.301 45.314 45.100 -0.145 0.000 1.073 162 G HN 0.304 nan 8.290 nan 0.000 0.511 163 S N 1.054 116.550 115.700 -0.339 0.000 2.442 163 S HA 0.532 5.002 4.470 -0.000 0.000 0.297 163 S C 0.007 174.426 174.600 -0.301 0.000 1.131 163 S CA -0.679 57.336 58.200 -0.309 0.000 1.092 163 S CB 0.758 63.816 63.200 -0.237 0.000 0.998 163 S HN 0.427 nan 8.310 nan 0.000 0.478 164 H N 2.769 121.754 119.070 -0.141 0.000 2.519 164 H HA 0.315 4.871 4.556 -0.000 0.000 0.316 164 H C -1.051 174.096 175.328 -0.302 0.000 1.065 164 H CA -0.076 55.952 56.048 -0.034 0.000 1.264 164 H CB 0.576 30.301 29.762 -0.062 0.000 1.413 164 H HN 0.538 nan 8.280 nan 0.000 0.465 165 Y N 1.521 121.946 120.300 0.209 0.000 2.446 165 Y HA 0.102 4.652 4.550 -0.000 0.000 0.338 165 Y C 0.753 176.811 175.900 0.262 0.000 1.055 165 Y CA -0.945 57.269 58.100 0.191 0.000 1.101 165 Y CB 1.152 39.779 38.460 0.279 0.000 1.221 165 Y HN 0.624 nan 8.280 nan 0.000 0.460 166 D N 0.368 120.988 120.400 0.366 0.000 2.478 166 D HA 0.353 4.993 4.640 -0.000 0.000 0.274 166 D C 0.844 177.324 176.300 0.299 0.000 1.234 166 D CA -0.341 53.859 54.000 0.332 0.000 1.069 166 D CB 0.381 41.347 40.800 0.276 0.000 1.113 166 D HN 0.516 nan 8.370 nan 0.000 0.571 167 A N -0.990 121.943 122.820 0.188 0.000 2.209 167 A HA -0.001 4.319 4.320 -0.000 0.000 0.212 167 A C 1.875 179.582 177.584 0.206 0.000 1.158 167 A CA 1.141 53.250 52.037 0.120 0.000 0.742 167 A CB -0.792 18.242 19.000 0.055 0.000 0.790 167 A HN 0.389 nan 8.150 nan 0.000 0.472 168 S N -1.554 114.289 115.700 0.239 0.000 2.540 168 S HA 0.366 4.836 4.470 -0.000 0.000 0.218 168 S C 1.270 176.042 174.600 0.287 0.000 0.977 168 S CA 1.107 59.449 58.200 0.236 0.000 0.918 168 S CB -0.307 63.002 63.200 0.182 0.000 0.806 168 S HN 1.712 nan 8.310 nan 0.000 0.496 169 G N 1.762 110.791 108.800 0.381 0.000 2.147 169 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 169 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 169 G C -0.038 175.095 174.900 0.390 0.000 1.005 169 G CA 0.055 45.373 45.100 0.362 0.000 0.713 169 G HN 0.548 nan 8.290 nan 0.000 0.515 170 R N -0.760 119.954 120.500 0.358 0.000 2.457 170 R HA 0.578 4.918 4.340 -0.000 0.000 0.284 170 R C 0.282 176.715 176.300 0.222 0.000 1.024 170 R CA -0.992 55.277 56.100 0.282 0.000 1.025 170 R CB 1.141 31.538 30.300 0.161 0.000 1.063 170 R HN 0.224 nan 8.270 nan 0.000 0.493 171 I N 2.706 123.323 120.570 0.078 0.000 2.436 171 I HA 0.015 4.184 4.170 -0.000 0.000 0.289 171 I C 0.629 176.596 176.117 -0.251 0.000 1.083 171 I CA 0.401 61.531 61.300 -0.284 0.000 1.372 171 I CB 0.443 38.312 38.000 -0.220 0.000 1.408 171 I HN 0.538 nan 8.210 nan 0.000 0.516 172 R N 5.701 125.944 120.500 -0.428 0.000 2.257 172 R HA 0.305 4.645 4.340 -0.000 0.000 0.195 172 R C 0.183 176.205 176.300 -0.463 0.000 0.921 172 R CA 0.204 55.979 56.100 -0.541 0.000 1.069 172 R CB -0.056 29.492 30.300 -1.253 0.000 1.115 172 R HN 0.578 nan 8.270 nan 0.000 0.571 173 K N -0.604 119.559 120.400 -0.396 0.000 2.551 173 K HA 0.451 4.771 4.320 -0.000 0.000 0.269 173 K C -0.866 175.673 176.600 -0.101 0.000 0.949 173 K CA 0.087 56.290 56.287 -0.139 0.000 0.849 173 K CB 2.127 34.639 32.500 0.019 0.000 1.411 173 K HN 0.189 nan 8.250 nan 0.000 0.432 174 G N 1.937 110.702 108.800 -0.057 0.000 2.483 174 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.521 174 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.521 174 G C -2.371 172.419 174.900 -0.184 0.000 1.278 174 G CA -0.325 44.705 45.100 -0.117 0.000 0.965 174 G HN 0.449 nan 8.290 nan 0.000 0.504 175 P HA 0.336 nan 4.420 nan 0.000 0.235 175 P C 1.079 178.162 177.300 -0.362 0.000 1.177 175 P CA 1.227 64.103 63.100 -0.374 0.000 0.785 175 P CB 0.056 31.388 31.700 -0.613 0.000 0.885 176 A N 3.003 125.631 122.820 -0.320 0.000 2.587 176 A HA 0.101 4.421 4.320 -0.000 0.000 0.235 176 A C -0.833 176.665 177.584 -0.144 0.000 1.044 176 A CA -0.465 51.485 52.037 -0.146 0.000 0.754 176 A CB -0.369 18.576 19.000 -0.092 0.000 0.968 176 A HN 0.157 nan 8.150 nan 0.000 0.509 177 P HA 0.033 nan 4.420 nan 0.000 0.220 177 P C -0.288 176.936 177.300 -0.126 0.000 1.154 177 P CA 1.172 64.087 63.100 -0.308 0.000 0.830 177 P CB 0.188 31.484 31.700 -0.672 0.000 0.803 178 Y N -0.774 119.566 120.300 0.066 0.000 2.693 178 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 178 Y C 0.890 176.882 175.900 0.154 0.000 1.092 178 Y CA -2.165 55.984 58.100 0.082 0.000 1.131 178 Y CB -0.259 38.244 38.460 0.072 0.000 1.318 178 Y HN -0.245 nan 8.280 nan 0.000 0.510 179 N N 0.944 119.848 118.700 0.341 0.000 2.530 179 N HA 0.261 5.001 4.740 -0.000 0.000 0.277 179 N C -0.552 175.117 175.510 0.264 0.000 1.168 179 N CA -0.461 52.783 53.050 0.323 0.000 0.979 179 N CB 0.855 39.476 38.487 0.224 0.000 1.141 179 N HN 0.519 nan 8.380 nan 0.000 0.459 180 L N 0.789 122.131 121.223 0.198 0.000 2.628 180 L HA -0.119 4.221 4.340 -0.000 0.000 0.292 180 L C 1.400 178.304 176.870 0.057 0.000 1.250 180 L CA 0.591 55.427 54.840 -0.007 0.000 0.892 180 L CB 0.013 41.950 42.059 -0.204 0.000 1.138 180 L HN 0.502 nan 8.230 nan 0.000 0.502 181 E N 2.419 122.640 120.200 0.035 0.000 2.413 181 E HA 0.160 4.510 4.350 -0.000 0.000 0.263 181 E C -1.135 175.511 176.600 0.078 0.000 1.015 181 E CA -0.518 55.914 56.400 0.054 0.000 0.916 181 E CB 0.941 30.660 29.700 0.031 0.000 0.947 181 E HN 0.312 nan 8.360 nan 0.000 0.440 182 V N 7.125 127.096 119.914 0.095 0.000 2.398 182 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 182 V C -1.753 174.420 176.094 0.132 0.000 1.026 182 V CA -1.389 60.995 62.300 0.140 0.000 0.868 182 V CB 1.106 33.008 31.823 0.131 0.000 0.982 182 V HN 0.775 nan 8.190 nan 0.000 0.443 183 P HA 0.348 nan 4.420 nan 0.000 0.280 183 P C -0.565 176.812 177.300 0.129 0.000 1.272 183 P CA -0.420 62.820 63.100 0.234 0.000 0.819 183 P CB 0.899 32.841 31.700 0.404 0.000 1.122 184 T N 1.562 116.170 114.554 0.089 0.000 2.729 184 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 184 T C -0.123 174.564 174.700 -0.022 0.000 0.928 184 T CA 0.058 62.120 62.100 -0.062 0.000 1.045 184 T CB -0.531 68.323 68.868 -0.023 0.000 0.902 184 T HN 0.392 nan 8.240 nan 0.000 0.500 185 Y N 0.419 120.647 120.300 -0.119 0.000 2.805 185 Y HA 0.789 5.339 4.550 -0.000 0.000 0.323 185 Y C -0.586 175.169 175.900 -0.243 0.000 1.279 185 Y CA -1.711 56.255 58.100 -0.223 0.000 1.103 185 Y CB 1.636 39.890 38.460 -0.342 0.000 1.324 185 Y HN 0.495 nan 8.280 nan 0.000 0.498 186 Q N 0.771 120.550 119.800 -0.036 0.000 2.364 186 Q HA 0.329 4.669 4.340 -0.000 0.000 0.251 186 Q C -2.257 173.668 176.000 -0.125 0.000 0.927 186 Q CA -0.546 55.207 55.803 -0.083 0.000 0.924 186 Q CB 1.286 29.995 28.738 -0.048 0.000 1.419 186 Q HN 0.724 nan 8.270 nan 0.000 0.427 187 F N 4.042 124.017 119.950 0.042 0.000 2.685 187 F HA 0.044 4.571 4.527 -0.000 0.000 0.349 187 F C 1.495 177.268 175.800 -0.044 0.000 1.294 187 F CA 0.058 58.034 58.000 -0.040 0.000 1.201 187 F CB 0.272 39.256 39.000 -0.026 0.000 1.615 187 F HN 0.458 nan 8.300 nan 0.000 0.674 188 V N 0.014 119.971 119.914 0.071 0.000 3.636 188 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 188 V C 0.896 177.003 176.094 0.022 0.000 1.263 188 V CA 0.665 62.985 62.300 0.034 0.000 1.182 188 V CB -0.838 30.982 31.823 -0.006 0.000 0.955 188 V HN 0.509 nan 8.190 nan 0.000 0.443 189 G N -0.870 107.948 108.800 0.030 0.000 3.022 189 G HA2 0.424 4.384 3.960 -0.000 0.000 0.284 189 G HA3 0.424 4.384 3.960 -0.000 0.000 0.284 189 G C -0.411 174.487 174.900 -0.003 0.000 1.375 189 G CA 0.226 45.327 45.100 0.002 0.000 0.902 189 G HN 0.089 nan 8.290 nan 0.000 0.538 190 D N -0.132 120.259 120.400 -0.015 0.000 2.149 190 D HA -0.005 4.635 4.640 -0.000 0.000 0.206 190 D C 0.273 176.553 176.300 -0.034 0.000 0.967 190 D CA 1.292 55.282 54.000 -0.017 0.000 0.848 190 D CB 0.425 41.221 40.800 -0.007 0.000 0.998 190 D HN 0.574 nan 8.370 nan 0.000 0.474 191 D N 0.137 120.511 120.400 -0.044 0.000 2.992 191 D HA 0.184 4.824 4.640 -0.000 0.000 0.372 191 D C -0.464 175.772 176.300 -0.106 0.000 1.374 191 D CA -0.382 53.575 54.000 -0.072 0.000 0.769 191 D CB 0.025 40.814 40.800 -0.017 0.000 1.215 191 D HN -0.016 nan 8.370 nan 0.000 0.473 192 L N 0.744 121.903 121.223 -0.108 0.000 2.620 192 L HA 0.410 4.750 4.340 -0.000 0.000 0.261 192 L C -1.881 174.922 176.870 -0.113 0.000 0.978 192 L CA -0.862 53.908 54.840 -0.117 0.000 0.897 192 L CB 1.633 43.648 42.059 -0.074 0.000 1.207 192 L HN -0.010 nan 8.230 nan 0.000 0.425 193 V N 5.792 125.591 119.914 -0.192 0.000 2.732 193 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 193 V C -1.000 174.918 176.094 -0.294 0.000 1.053 193 V CA -0.313 61.854 62.300 -0.220 0.000 0.957 193 V CB 2.219 33.834 31.823 -0.347 0.000 1.018 193 V HN 0.494 nan 8.190 nan 0.000 0.452 194 V N 6.299 126.049 119.914 -0.274 0.000 2.540 194 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 194 V C -0.213 175.724 176.094 -0.263 0.000 1.035 194 V CA -0.440 61.706 62.300 -0.256 0.000 0.873 194 V CB 1.705 33.434 31.823 -0.156 0.000 0.992 194 V HN 0.752 nan 8.190 nan 0.000 0.428 195 V N 2.844 122.549 119.914 -0.349 0.000 3.096 195 V HA 1.044 5.164 4.120 -0.000 0.000 0.319 195 V C 0.672 176.631 176.094 -0.224 0.000 1.103 195 V CA 0.322 62.430 62.300 -0.321 0.000 1.016 195 V CB 1.410 32.853 31.823 -0.634 0.000 1.090 195 V HN 1.401 nan 8.190 nan 0.000 0.449 196 G N 0.000 108.805 108.800 0.008 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.283 45.100 0.304 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925