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 1kug_1_A DATA FIRST_RESID 3 DATA SEQUENCE QRFPQRYIEL AIVVDHGMYT KYSSNFKKIR KRVHQMVSNI NEMCRPLNIA DATA SEQUENCE ITLALLDVWS EKDFITVQAD APTTAGLFGD WRERVLLKKK NHDHAQLLTD DATA SEQUENCE TNFARNTIGW AYVGRMcDEK YSVAVVKDHS SKVFMVAVTM THELGHNLGM DATA SEQUENCE EHDDKDKcKC TTCIMSAVIS DKQSKLFSDc SKDYYQTFLT NDNPQcILNA DATA SEQUENCE P 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.963 176.000 -0.061 0.000 1.003 3 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 3 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 4 R N 2.617 123.040 120.500 -0.128 0.000 2.115 4 R HA 0.140 4.491 4.340 0.017 0.000 0.230 4 R C -0.467 175.522 176.300 -0.520 0.000 1.111 4 R CA 1.075 56.957 56.100 -0.364 0.000 0.976 4 R CB 0.250 30.230 30.300 -0.533 0.000 0.870 4 R HN 0.446 nan 8.270 nan 0.000 0.445 5 F N 1.325 121.296 119.950 0.035 0.000 2.492 5 F HA 0.487 5.025 4.527 0.018 0.000 0.327 5 F C -1.858 173.955 175.800 0.021 0.000 1.079 5 F CA -3.006 55.019 58.000 0.041 0.000 0.967 5 F CB 1.582 40.664 39.000 0.138 0.000 1.169 5 F HN -0.027 nan 8.300 nan 0.000 0.472 6 P HA 0.020 nan 4.420 nan 0.000 0.274 6 P C -1.182 176.167 177.300 0.082 0.000 1.237 6 P CA -0.473 62.686 63.100 0.098 0.000 0.793 6 P CB 0.951 32.691 31.700 0.067 0.000 0.977 7 Q N 2.066 121.874 119.800 0.014 0.000 2.300 7 Q HA 0.087 4.437 4.340 0.017 0.000 0.280 7 Q C -0.308 175.589 176.000 -0.171 0.000 1.033 7 Q CA 0.875 56.613 55.803 -0.107 0.000 0.903 7 Q CB 0.239 28.900 28.738 -0.128 0.000 1.195 7 Q HN 0.267 nan 8.270 nan 0.000 0.386 8 R N 2.861 123.180 120.500 -0.302 0.000 2.869 8 R HA 0.525 4.875 4.340 0.017 0.000 0.263 8 R C -1.228 174.753 176.300 -0.532 0.000 1.066 8 R CA -0.778 55.184 56.100 -0.230 0.000 0.960 8 R CB 1.303 31.622 30.300 0.031 0.000 1.221 8 R HN 0.704 nan 8.270 nan 0.000 0.474 9 Y N -0.124 120.213 120.300 0.062 0.000 2.470 9 Y HA 0.549 5.109 4.550 0.017 0.000 0.341 9 Y C -0.082 175.849 175.900 0.050 0.000 1.021 9 Y CA -0.632 57.497 58.100 0.048 0.000 1.025 9 Y CB 2.034 40.522 38.460 0.046 0.000 1.266 9 Y HN 0.290 nan 8.280 nan 0.000 0.448 10 I N 2.878 123.555 120.570 0.178 0.000 2.439 10 I HA 0.317 4.498 4.170 0.017 0.000 0.285 10 I C -0.961 175.241 176.117 0.142 0.000 1.021 10 I CA -0.750 60.632 61.300 0.136 0.000 1.091 10 I CB 1.785 39.822 38.000 0.062 0.000 1.242 10 I HN 0.571 nan 8.210 nan 0.000 0.439 11 E N 6.733 127.027 120.200 0.156 0.000 2.044 11 E HA 0.416 4.777 4.350 0.017 0.000 0.282 11 E C -0.882 175.831 176.600 0.188 0.000 1.031 11 E CA -0.164 56.325 56.400 0.148 0.000 0.824 11 E CB 0.929 30.711 29.700 0.137 0.000 1.076 11 E HN 0.419 nan 8.360 nan 0.000 0.395 12 L N 2.210 123.521 121.223 0.145 0.000 2.334 12 L HA 0.630 4.981 4.340 0.017 0.000 0.277 12 L C 0.113 177.024 176.870 0.068 0.000 1.075 12 L CA -0.915 54.019 54.840 0.157 0.000 0.804 12 L CB 1.306 43.438 42.059 0.122 0.000 1.174 12 L HN 0.484 nan 8.230 nan 0.000 0.438 13 A N 4.612 127.439 122.820 0.012 0.000 2.330 13 A HA 0.766 5.096 4.320 0.017 0.000 0.327 13 A C -0.729 176.858 177.584 0.006 0.000 1.155 13 A CA -0.499 51.448 52.037 -0.151 0.000 0.803 13 A CB 0.913 19.533 19.000 -0.633 0.000 1.208 13 A HN 0.465 nan 8.150 nan 0.000 0.477 14 I N 2.938 123.514 120.570 0.010 0.000 2.406 14 I HA 0.392 4.573 4.170 0.017 0.000 0.290 14 I C -0.520 175.599 176.117 0.004 0.000 0.999 14 I CA -0.642 60.669 61.300 0.019 0.000 1.124 14 I CB 1.441 39.435 38.000 -0.010 0.000 1.289 14 I HN 0.298 nan 8.210 nan 0.000 0.441 15 V N 6.826 126.715 119.914 -0.041 0.000 2.417 15 V HA 0.457 4.588 4.120 0.017 0.000 0.291 15 V C -0.008 175.863 176.094 -0.373 0.000 1.024 15 V CA -0.772 61.408 62.300 -0.200 0.000 0.861 15 V CB 2.340 34.067 31.823 -0.161 0.000 0.985 15 V HN 0.412 nan 8.190 nan 0.000 0.436 16 V N 4.974 124.674 119.914 -0.357 0.000 2.370 16 V HA 0.341 4.471 4.120 0.017 0.000 0.283 16 V C -0.013 175.888 176.094 -0.323 0.000 1.023 16 V CA -0.695 61.453 62.300 -0.254 0.000 0.857 16 V CB 1.665 33.435 31.823 -0.088 0.000 0.985 16 V HN 1.055 nan 8.190 nan 0.000 0.443 17 D N 2.722 122.955 120.400 -0.278 0.000 2.398 17 D HA 0.001 4.652 4.640 0.017 0.000 0.247 17 D C 1.094 177.502 176.300 0.179 0.000 1.227 17 D CA -0.141 53.813 54.000 -0.077 0.000 0.980 17 D CB 0.572 41.339 40.800 -0.055 0.000 1.106 17 D HN 0.514 nan 8.370 nan 0.000 0.493 18 H N -0.616 118.585 119.070 0.218 0.000 2.421 18 H HA 0.054 4.620 4.556 0.017 0.000 0.298 18 H C 2.023 177.453 175.328 0.169 0.000 1.087 18 H CA 2.293 58.452 56.048 0.185 0.000 1.330 18 H CB -0.346 29.472 29.762 0.093 0.000 1.388 18 H HN 0.549 nan 8.280 nan 0.000 0.526 19 G N -0.146 108.698 108.800 0.073 0.000 2.408 19 G HA2 -0.265 3.705 3.960 0.017 0.000 0.217 19 G HA3 -0.265 3.705 3.960 0.017 0.000 0.217 19 G C 1.796 176.682 174.900 -0.023 0.000 1.150 19 G CA 0.693 45.785 45.100 -0.013 0.000 0.776 19 G HN 0.486 nan 8.290 nan 0.000 0.542 20 M N -0.934 118.684 119.600 0.029 0.000 2.200 20 M HA 0.043 4.534 4.480 0.017 0.000 0.265 20 M C 2.315 178.717 176.300 0.170 0.000 1.066 20 M CA 1.159 56.517 55.300 0.097 0.000 1.127 20 M CB -0.178 32.477 32.600 0.090 0.000 1.379 20 M HN 0.278 nan 8.290 nan 0.000 0.420 21 Y N 0.953 121.247 120.300 -0.010 0.000 2.128 21 Y HA -0.246 4.314 4.550 0.017 0.000 0.284 21 Y C 2.072 177.937 175.900 -0.059 0.000 1.154 21 Y CA 2.492 60.586 58.100 -0.010 0.000 1.149 21 Y CB -0.861 37.573 38.460 -0.044 0.000 0.976 21 Y HN 0.234 nan 8.280 nan 0.000 0.505 22 T N 0.589 115.031 114.554 -0.186 0.000 2.821 22 T HA -0.193 4.168 4.350 0.017 0.000 0.267 22 T C 1.865 176.433 174.700 -0.220 0.000 1.046 22 T CA 1.649 63.596 62.100 -0.255 0.000 1.139 22 T CB -0.285 68.461 68.868 -0.203 0.000 0.871 22 T HN 0.339 nan 8.240 nan 0.000 0.454 23 K N 0.337 120.622 120.400 -0.191 0.000 2.103 23 K HA -0.118 4.213 4.320 0.017 0.000 0.207 23 K C 0.545 176.852 176.600 -0.489 0.000 1.048 23 K CA 1.305 57.404 56.287 -0.313 0.000 0.930 23 K CB -0.165 32.138 32.500 -0.329 0.000 0.716 23 K HN 0.363 nan 8.250 nan 0.000 0.444 24 Y N 1.344 121.549 120.300 -0.158 0.000 2.801 24 Y HA 0.176 4.736 4.550 0.017 0.000 0.340 24 Y C 0.133 175.914 175.900 -0.199 0.000 1.088 24 Y CA -0.098 57.910 58.100 -0.152 0.000 1.444 24 Y CB 0.129 38.513 38.460 -0.127 0.000 1.251 24 Y HN 0.040 nan 8.280 nan 0.000 0.522 25 S N -0.800 114.792 115.700 -0.179 0.000 3.587 25 S HA -0.287 4.193 4.470 0.017 0.000 0.337 25 S C 0.846 175.283 174.600 -0.272 0.000 1.119 25 S CA 0.827 58.918 58.200 -0.181 0.000 0.976 25 S CB -1.902 61.236 63.200 -0.104 0.000 0.922 25 S HN 0.691 nan 8.310 nan 0.000 0.503 26 S N -0.545 114.817 115.700 -0.562 0.000 3.533 26 S HA -0.277 4.204 4.470 0.017 0.000 0.347 26 S C 0.023 174.340 174.600 -0.473 0.000 1.101 26 S CA 1.229 58.758 58.200 -1.118 0.000 1.009 26 S CB -1.416 61.426 63.200 -0.597 0.000 0.916 26 S HN 0.953 nan 8.310 nan 0.000 0.496 27 N N -0.398 118.171 118.700 -0.219 0.000 2.609 27 N HA 0.442 5.192 4.740 0.017 0.000 0.234 27 N C 0.795 176.373 175.510 0.113 0.000 1.001 27 N CA -0.611 52.445 53.050 0.011 0.000 0.926 27 N CB 0.169 38.655 38.487 -0.002 0.000 1.130 27 N HN 0.188 nan 8.380 nan 0.000 0.510 28 F N 4.619 124.650 119.950 0.136 0.000 2.091 28 F HA -0.197 4.340 4.527 0.018 0.000 0.299 28 F C 1.892 177.729 175.800 0.063 0.000 1.103 28 F CA 1.537 59.629 58.000 0.153 0.000 1.228 28 F CB 0.199 39.297 39.000 0.163 0.000 0.984 28 F HN 0.431 nan 8.300 nan 0.000 0.477 29 K N 0.767 121.214 120.400 0.078 0.000 2.032 29 K HA -0.245 4.085 4.320 0.017 0.000 0.209 29 K C 2.135 178.638 176.600 -0.161 0.000 1.048 29 K CA 1.754 58.013 56.287 -0.047 0.000 0.927 29 K CB -0.810 31.723 32.500 0.056 0.000 0.712 29 K HN 0.359 nan 8.250 nan 0.000 0.441 30 K N 0.935 121.273 120.400 -0.102 0.000 2.057 30 K HA -0.057 4.274 4.320 0.017 0.000 0.207 30 K C 2.235 178.703 176.600 -0.221 0.000 1.049 30 K CA 0.917 57.136 56.287 -0.113 0.000 0.931 30 K CB -0.060 32.422 32.500 -0.030 0.000 0.714 30 K HN 0.027 nan 8.250 nan 0.000 0.440 31 I N 0.522 120.932 120.570 -0.266 0.000 2.252 31 I HA -0.259 3.921 4.170 0.017 0.000 0.245 31 I C 2.751 178.646 176.117 -0.370 0.000 1.102 31 I CA 1.046 62.135 61.300 -0.353 0.000 1.385 31 I CB -0.263 37.596 38.000 -0.235 0.000 1.064 31 I HN 0.221 nan 8.210 nan 0.000 0.414 32 R N 1.465 121.662 120.500 -0.505 0.000 2.081 32 R HA -0.233 4.118 4.340 0.017 0.000 0.235 32 R C 2.369 178.520 176.300 -0.249 0.000 1.131 32 R CA 1.748 57.593 56.100 -0.425 0.000 0.960 32 R CB -0.156 29.777 30.300 -0.612 0.000 0.856 32 R HN 0.213 nan 8.270 nan 0.000 0.436 33 K N 0.419 120.663 120.400 -0.260 0.000 2.026 33 K HA -0.225 4.106 4.320 0.017 0.000 0.208 33 K C 2.269 178.805 176.600 -0.106 0.000 1.048 33 K CA 1.710 57.891 56.287 -0.177 0.000 0.929 33 K CB -0.169 32.246 32.500 -0.142 0.000 0.713 33 K HN 0.103 nan 8.250 nan 0.000 0.439 34 R N 0.341 120.740 120.500 -0.169 0.000 2.081 34 R HA -0.113 4.237 4.340 0.017 0.000 0.235 34 R C 2.090 178.321 176.300 -0.115 0.000 1.131 34 R CA 1.536 57.532 56.100 -0.173 0.000 0.960 34 R CB -0.164 29.932 30.300 -0.340 0.000 0.856 34 R HN 0.084 nan 8.270 nan 0.000 0.436 35 V N 0.429 120.278 119.914 -0.107 0.000 2.343 35 V HA -0.249 3.881 4.120 0.017 0.000 0.247 35 V C 2.157 178.264 176.094 0.020 0.000 1.051 35 V CA 1.909 64.179 62.300 -0.050 0.000 1.036 35 V CB -0.719 31.077 31.823 -0.045 0.000 0.654 35 V HN 0.485 nan 8.190 nan 0.000 0.451 36 H N -0.455 118.563 119.070 -0.086 0.000 2.353 36 H HA -0.219 4.347 4.556 0.018 0.000 0.300 36 H C 2.461 177.768 175.328 -0.036 0.000 1.090 36 H CA 1.966 57.985 56.048 -0.048 0.000 1.327 36 H CB 0.173 29.910 29.762 -0.042 0.000 1.383 36 H HN 0.474 nan 8.280 nan 0.000 0.508 37 Q N 0.566 120.409 119.800 0.072 0.000 2.124 37 Q HA -0.142 4.208 4.340 0.017 0.000 0.202 37 Q C 2.254 178.261 176.000 0.011 0.000 0.977 37 Q CA 1.049 56.871 55.803 0.032 0.000 0.850 37 Q CB 0.138 28.882 28.738 0.010 0.000 0.901 37 Q HN 0.454 nan 8.270 nan 0.000 0.429 38 M N -0.806 118.785 119.600 -0.016 0.000 2.086 38 M HA -0.171 4.320 4.480 0.017 0.000 0.261 38 M C 2.144 178.428 176.300 -0.026 0.000 1.067 38 M CA 1.116 56.397 55.300 -0.032 0.000 1.116 38 M CB -0.122 32.446 32.600 -0.054 0.000 1.348 38 M HN 0.069 nan 8.290 nan 0.000 0.407 39 V N -0.284 119.609 119.914 -0.035 0.000 2.343 39 V HA -0.248 3.882 4.120 0.017 0.000 0.247 39 V C 2.352 178.435 176.094 -0.018 0.000 1.051 39 V CA 2.053 64.328 62.300 -0.042 0.000 1.036 39 V CB -0.755 31.008 31.823 -0.099 0.000 0.654 39 V HN 0.434 nan 8.190 nan 0.000 0.451 40 S N 0.214 115.911 115.700 -0.004 0.000 2.382 40 S HA -0.182 4.298 4.470 0.017 0.000 0.228 40 S C 1.891 176.510 174.600 0.031 0.000 1.027 40 S CA 1.353 59.563 58.200 0.017 0.000 0.991 40 S CB -0.433 62.786 63.200 0.032 0.000 0.823 40 S HN 0.622 nan 8.310 nan 0.000 0.469 41 N N 1.277 120.000 118.700 0.037 0.000 2.188 41 N HA 0.048 4.798 4.740 0.017 0.000 0.184 41 N C 1.704 177.234 175.510 0.034 0.000 1.018 41 N CA 0.974 54.063 53.050 0.065 0.000 0.858 41 N CB -0.274 38.265 38.487 0.087 0.000 0.989 41 N HN 0.386 nan 8.380 nan 0.000 0.426 42 I N 1.146 121.717 120.570 0.002 0.000 2.226 42 I HA -0.252 3.929 4.170 0.017 0.000 0.245 42 I C 2.162 178.289 176.117 0.018 0.000 1.100 42 I CA 0.934 62.233 61.300 -0.003 0.000 1.374 42 I CB -0.318 37.678 38.000 -0.007 0.000 1.057 42 I HN 0.102 nan 8.210 nan 0.000 0.413 43 N N 0.983 119.693 118.700 0.018 0.000 2.104 43 N HA -0.281 4.470 4.740 0.017 0.000 0.190 43 N C 1.793 177.324 175.510 0.034 0.000 1.024 43 N CA 1.648 54.711 53.050 0.022 0.000 0.853 43 N CB -0.042 38.457 38.487 0.020 0.000 1.008 43 N HN 0.245 nan 8.380 nan 0.000 0.424 44 E N 0.280 120.505 120.200 0.041 0.000 2.077 44 E HA -0.132 4.228 4.350 0.017 0.000 0.193 44 E C 1.882 178.518 176.600 0.059 0.000 0.989 44 E CA 1.486 57.916 56.400 0.049 0.000 0.800 44 E CB -0.299 29.434 29.700 0.055 0.000 0.746 44 E HN 0.488 nan 8.360 nan 0.000 0.452 45 M N -0.693 118.942 119.600 0.058 0.000 2.296 45 M HA -0.110 4.381 4.480 0.017 0.000 0.265 45 M C 1.710 178.106 176.300 0.160 0.000 1.064 45 M CA 0.837 56.168 55.300 0.052 0.000 1.109 45 M CB 0.011 32.587 32.600 -0.040 0.000 1.396 45 M HN 0.226 nan 8.290 nan 0.000 0.430 46 C N -0.488 118.888 119.300 0.125 0.000 2.626 46 C HA 0.089 4.560 4.460 0.017 0.000 0.266 46 C C 2.375 177.391 174.990 0.043 0.000 1.317 46 C CA -0.133 58.942 59.018 0.095 0.000 1.716 46 C CB -1.285 26.455 27.740 -0.001 0.000 1.819 46 C HN 0.470 nan 8.230 nan 0.000 0.578 47 R N 1.872 122.411 120.500 0.064 0.000 2.091 47 R HA -0.114 4.236 4.340 0.017 0.000 0.238 47 R C -0.650 175.695 176.300 0.075 0.000 1.136 47 R CA 1.544 57.676 56.100 0.053 0.000 0.959 47 R CB -1.382 28.950 30.300 0.052 0.000 0.856 47 R HN 0.387 nan 8.270 nan 0.000 0.437 48 P HA -0.069 nan 4.420 nan 0.000 0.230 48 P C 0.655 178.071 177.300 0.194 0.000 1.158 48 P CA 1.052 64.241 63.100 0.148 0.000 0.769 48 P CB 0.108 31.913 31.700 0.175 0.000 0.807 49 L N -2.180 119.079 121.223 0.060 0.000 2.592 49 L HA 0.176 4.526 4.340 0.017 0.000 0.227 49 L C 0.455 177.352 176.870 0.044 0.000 1.127 49 L CA 0.002 54.789 54.840 -0.088 0.000 0.884 49 L CB -0.754 40.940 42.059 -0.609 0.000 1.065 49 L HN 0.008 nan 8.230 nan 0.000 0.457 50 N N 1.311 120.053 118.700 0.070 0.000 2.740 50 N HA -0.210 4.540 4.740 0.017 0.000 0.248 50 N C -0.589 174.890 175.510 -0.052 0.000 1.062 50 N CA 0.581 53.656 53.050 0.042 0.000 0.704 50 N CB -1.231 37.325 38.487 0.115 0.000 0.968 50 N HN 0.333 nan 8.380 nan 0.000 0.547 51 I N 0.285 120.797 120.570 -0.096 0.000 2.362 51 I HA 0.479 4.659 4.170 0.017 0.000 0.289 51 I C 0.684 176.742 176.117 -0.097 0.000 0.994 51 I CA -0.866 60.354 61.300 -0.132 0.000 1.158 51 I CB 1.661 39.564 38.000 -0.163 0.000 1.315 51 I HN 0.226 nan 8.210 nan 0.000 0.451 52 A N 8.100 130.846 122.820 -0.123 0.000 2.309 52 A HA 0.617 4.947 4.320 0.017 0.000 0.290 52 A C -0.300 177.317 177.584 0.055 0.000 1.206 52 A CA -0.344 51.686 52.037 -0.012 0.000 0.850 52 A CB 0.179 19.206 19.000 0.045 0.000 1.118 52 A HN 0.546 nan 8.150 nan 0.000 0.523 53 I N 3.401 123.998 120.570 0.045 0.000 2.336 53 I HA 0.403 4.584 4.170 0.017 0.000 0.292 53 I C 0.525 176.672 176.117 0.051 0.000 0.991 53 I CA 0.160 61.489 61.300 0.047 0.000 1.227 53 I CB 1.053 39.066 38.000 0.020 0.000 1.366 53 I HN 0.760 nan 8.210 nan 0.000 0.466 54 T N 3.582 118.173 114.554 0.062 0.000 2.907 54 T HA 0.558 4.918 4.350 0.017 0.000 0.292 54 T C -0.569 174.142 174.700 0.019 0.000 1.043 54 T CA -0.814 61.309 62.100 0.037 0.000 1.003 54 T CB 2.303 71.205 68.868 0.056 0.000 1.084 54 T HN 0.260 nan 8.240 nan 0.000 0.483 55 L N 2.576 123.781 121.223 -0.029 0.000 2.302 55 L HA 0.663 5.014 4.340 0.017 0.000 0.285 55 L C 1.256 178.123 176.870 -0.005 0.000 1.090 55 L CA -0.249 54.564 54.840 -0.045 0.000 0.866 55 L CB -0.317 41.646 42.059 -0.160 0.000 1.244 55 L HN 0.970 nan 8.230 nan 0.000 0.435 56 A N 4.792 127.628 122.820 0.027 0.000 1.968 56 A HA 0.201 4.531 4.320 0.017 0.000 0.217 56 A C 0.426 178.027 177.584 0.028 0.000 1.169 56 A CA 0.802 52.865 52.037 0.043 0.000 0.638 56 A CB -0.095 18.956 19.000 0.086 0.000 0.812 56 A HN 0.583 nan 8.150 nan 0.000 0.446 57 L N -1.445 119.777 121.223 -0.002 0.000 2.549 57 L HA 0.643 4.994 4.340 0.017 0.000 0.259 57 L C -1.757 175.124 176.870 0.019 0.000 0.934 57 L CA -0.567 54.275 54.840 0.003 0.000 0.865 57 L CB 2.152 44.174 42.059 -0.062 0.000 1.352 57 L HN 0.134 nan 8.230 nan 0.000 0.410 58 L N 3.978 125.251 121.223 0.083 0.000 2.349 58 L HA 0.729 5.080 4.340 0.017 0.000 0.278 58 L C -1.567 175.403 176.870 0.166 0.000 0.996 58 L CA 0.099 55.004 54.840 0.108 0.000 0.825 58 L CB 1.544 43.689 42.059 0.142 0.000 1.243 58 L HN 0.688 nan 8.230 nan 0.000 0.412 59 D N 3.896 124.387 120.400 0.152 0.000 2.481 59 D HA 0.471 5.121 4.640 0.017 0.000 0.246 59 D C -1.482 174.918 176.300 0.165 0.000 1.109 59 D CA -0.139 53.999 54.000 0.230 0.000 0.845 59 D CB 1.829 42.826 40.800 0.328 0.000 1.160 59 D HN 0.312 nan 8.370 nan 0.000 0.534 60 V N 4.591 124.666 119.914 0.267 0.000 2.370 60 V HA 0.276 4.406 4.120 0.017 0.000 0.283 60 V C -0.212 176.073 176.094 0.318 0.000 1.023 60 V CA -0.883 61.545 62.300 0.215 0.000 0.857 60 V CB 1.339 33.358 31.823 0.327 0.000 0.985 60 V HN 0.558 nan 8.190 nan 0.000 0.443 61 W N 4.300 125.642 121.300 0.070 0.000 1.606 61 W HA 0.241 4.911 4.660 0.017 0.000 0.455 61 W C 1.611 178.065 176.519 -0.107 0.000 0.711 61 W CA -0.816 56.541 57.345 0.021 0.000 1.876 61 W CB -0.538 28.908 29.460 -0.024 0.000 1.776 61 W HN 0.844 nan 8.180 nan 0.000 0.229 62 S N -1.542 114.083 115.700 -0.125 0.000 2.481 62 S HA -0.167 4.314 4.470 0.017 0.000 0.231 62 S C 1.429 175.937 174.600 -0.153 0.000 0.996 62 S CA 1.188 58.970 58.200 -0.696 0.000 0.942 62 S CB 0.219 63.027 63.200 -0.654 0.000 0.768 62 S HN 0.550 nan 8.310 nan 0.000 0.520 63 E N 1.899 122.035 120.200 -0.105 0.000 2.152 63 E HA 0.121 4.481 4.350 0.017 0.000 0.195 63 E C 0.284 176.522 176.600 -0.603 0.000 0.934 63 E CA 0.407 56.684 56.400 -0.205 0.000 0.869 63 E CB 0.353 29.976 29.700 -0.129 0.000 0.842 63 E HN 0.702 nan 8.360 nan 0.000 0.472 64 K N -0.076 119.903 120.400 -0.702 0.000 2.607 64 K HA 0.270 4.601 4.320 0.017 0.000 0.287 64 K C -1.623 174.434 176.600 -0.904 0.000 0.996 64 K CA -0.898 54.886 56.287 -0.838 0.000 0.876 64 K CB 1.034 33.133 32.500 -0.667 0.000 1.496 64 K HN -0.259 nan 8.250 nan 0.000 0.415 65 D N 0.948 120.980 120.400 -0.612 0.000 2.350 65 D HA 0.178 4.828 4.640 0.017 0.000 0.249 65 D C -0.034 175.600 176.300 -1.110 0.000 1.119 65 D CA -0.051 53.574 54.000 -0.625 0.000 0.886 65 D CB 0.369 41.087 40.800 -0.137 0.000 1.195 65 D HN 0.462 nan 8.370 nan 0.000 0.437 66 F N 0.882 119.975 119.950 -1.429 0.000 2.765 66 F HA 0.183 4.720 4.527 0.017 0.000 0.302 66 F C 1.081 176.485 175.800 -0.661 0.000 1.111 66 F CA -0.154 57.195 58.000 -1.085 0.000 1.359 66 F CB 0.208 38.349 39.000 -1.431 0.000 1.097 66 F HN 0.274 nan 8.300 nan 0.000 0.577 67 I N -4.042 116.317 120.570 -0.352 0.000 3.174 67 I HA 0.468 4.648 4.170 0.017 0.000 0.313 67 I C -0.481 175.640 176.117 0.007 0.000 1.155 67 I CA -0.945 60.329 61.300 -0.043 0.000 0.977 67 I CB 1.852 39.935 38.000 0.139 0.000 1.248 67 I HN -0.432 nan 8.210 nan 0.000 0.453 68 T N 3.355 117.939 114.554 0.051 0.000 2.987 68 T HA 0.300 4.661 4.350 0.017 0.000 0.288 68 T C 0.153 174.906 174.700 0.089 0.000 0.981 68 T CA -0.274 61.854 62.100 0.048 0.000 1.031 68 T CB -0.346 68.547 68.868 0.042 0.000 0.976 68 T HN 0.354 nan 8.240 nan 0.000 0.612 69 V N 5.506 125.479 119.914 0.099 0.000 2.572 69 V HA 0.259 4.390 4.120 0.017 0.000 0.291 69 V C 0.460 176.609 176.094 0.093 0.000 1.039 69 V CA -0.117 62.257 62.300 0.123 0.000 1.055 69 V CB 0.266 32.151 31.823 0.104 0.000 0.969 69 V HN 0.890 nan 8.190 nan 0.000 0.482 70 Q N 4.272 124.153 119.800 0.136 0.000 2.693 70 Q HA 0.751 5.102 4.340 0.017 0.000 0.306 70 Q C 0.521 176.636 176.000 0.191 0.000 0.969 70 Q CA -0.343 55.525 55.803 0.108 0.000 0.757 70 Q CB 1.829 30.613 28.738 0.076 0.000 1.494 70 Q HN 0.443 nan 8.270 nan 0.000 0.459 71 A N 0.143 123.045 122.820 0.136 0.000 1.930 71 A HA -0.103 4.228 4.320 0.017 0.000 0.217 71 A C 0.532 178.243 177.584 0.212 0.000 1.175 71 A CA 1.718 53.868 52.037 0.190 0.000 0.627 71 A CB -0.670 18.382 19.000 0.086 0.000 0.815 71 A HN 0.737 nan 8.150 nan 0.000 0.443 72 D N -0.805 119.634 120.400 0.065 0.000 2.338 72 D HA 0.509 5.160 4.640 0.017 0.000 0.255 72 D C 1.095 177.258 176.300 -0.227 0.000 1.237 72 D CA 0.539 54.490 54.000 -0.082 0.000 0.883 72 D CB 1.102 41.837 40.800 -0.108 0.000 1.087 72 D HN 0.184 nan 8.370 nan 0.000 0.485 73 A N 5.505 128.022 122.820 -0.505 0.000 1.902 73 A HA -0.045 4.285 4.320 0.017 0.000 0.217 73 A C -0.492 176.632 177.584 -0.766 0.000 1.181 73 A CA 0.904 52.401 52.037 -0.901 0.000 0.623 73 A CB -1.160 17.148 19.000 -1.152 0.000 0.818 73 A HN 0.570 nan 8.150 nan 0.000 0.443 74 P HA -0.081 nan 4.420 nan 0.000 0.217 74 P C 1.439 178.385 177.300 -0.590 0.000 1.150 74 P CA 1.730 64.002 63.100 -1.379 0.000 0.832 74 P CB -0.205 30.644 31.700 -1.419 0.000 0.787 75 T N -1.254 113.092 114.554 -0.345 0.000 2.737 75 T HA -0.115 4.245 4.350 0.017 0.000 0.265 75 T C 1.763 176.446 174.700 -0.028 0.000 1.038 75 T CA 1.927 63.952 62.100 -0.124 0.000 1.144 75 T CB -1.289 67.534 68.868 -0.076 0.000 0.866 75 T HN 0.165 nan 8.240 nan 0.000 0.434 76 T N 2.005 116.537 114.554 -0.037 0.000 2.746 76 T HA -0.031 4.329 4.350 0.017 0.000 0.267 76 T C 2.388 177.183 174.700 0.158 0.000 1.039 76 T CA 1.148 63.301 62.100 0.088 0.000 1.142 76 T CB -0.530 68.422 68.868 0.140 0.000 0.866 76 T HN 0.430 nan 8.240 nan 0.000 0.444 77 A N 1.319 124.186 122.820 0.079 0.000 1.902 77 A HA 0.095 4.426 4.320 0.017 0.000 0.217 77 A C 2.615 180.457 177.584 0.429 0.000 1.181 77 A CA 1.876 54.083 52.037 0.283 0.000 0.623 77 A CB -1.314 17.827 19.000 0.235 0.000 0.818 77 A HN 0.515 nan 8.150 nan 0.000 0.443 78 G N -0.267 108.723 108.800 0.318 0.000 2.402 78 G HA2 -0.128 3.842 3.960 0.017 0.000 0.216 78 G HA3 -0.128 3.842 3.960 0.017 0.000 0.216 78 G C 1.543 176.598 174.900 0.258 0.000 1.162 78 G CA 0.982 46.290 45.100 0.347 0.000 0.777 78 G HN 0.433 nan 8.290 nan 0.000 0.539 79 L N -0.826 120.544 121.223 0.244 0.000 2.093 79 L HA 0.039 4.389 4.340 0.017 0.000 0.208 79 L C 2.540 179.630 176.870 0.366 0.000 1.085 79 L CA 0.755 55.745 54.840 0.251 0.000 0.755 79 L CB -0.394 41.795 42.059 0.217 0.000 0.904 79 L HN 0.213 nan 8.230 nan 0.000 0.435 80 F N 1.059 121.166 119.950 0.262 0.000 2.146 80 F HA -0.076 4.461 4.527 0.016 0.000 0.298 80 F C 2.233 178.244 175.800 0.352 0.000 1.096 80 F CA 1.378 59.583 58.000 0.343 0.000 1.275 80 F CB -0.717 38.448 39.000 0.275 0.000 1.008 80 F HN -0.036 nan 8.300 nan 0.000 0.480 81 G N -0.269 108.648 108.800 0.196 0.000 2.422 81 G HA2 -0.261 3.709 3.960 0.017 0.000 0.218 81 G HA3 -0.261 3.709 3.960 0.017 0.000 0.218 81 G C 1.396 176.246 174.900 -0.084 0.000 1.146 81 G CA 1.048 46.135 45.100 -0.022 0.000 0.769 81 G HN 0.317 nan 8.290 nan 0.000 0.547 82 D N -0.423 119.991 120.400 0.022 0.000 2.117 82 D HA -0.094 4.556 4.640 0.017 0.000 0.198 82 D C 1.876 178.202 176.300 0.043 0.000 0.982 82 D CA 0.630 54.635 54.000 0.009 0.000 0.828 82 D CB -0.357 40.489 40.800 0.075 0.000 0.967 82 D HN 0.527 nan 8.370 nan 0.000 0.464 83 W N 2.191 123.470 121.300 -0.036 0.000 2.388 83 W HA -0.073 4.597 4.660 0.016 0.000 0.294 83 W C 2.399 178.864 176.519 -0.089 0.000 1.212 83 W CA 1.187 58.525 57.345 -0.011 0.000 1.271 83 W CB -0.024 29.511 29.460 0.125 0.000 1.126 83 W HN -0.177 nan 8.180 nan 0.000 0.535 84 R N 0.631 121.023 120.500 -0.181 0.000 2.081 84 R HA -0.207 4.143 4.340 0.017 0.000 0.235 84 R C 2.241 178.345 176.300 -0.326 0.000 1.131 84 R CA 1.873 57.753 56.100 -0.367 0.000 0.960 84 R CB -0.818 29.263 30.300 -0.364 0.000 0.856 84 R HN 0.163 nan 8.270 nan 0.000 0.436 85 E N 0.792 120.842 120.200 -0.251 0.000 2.106 85 E HA -0.213 4.148 4.350 0.017 0.000 0.192 85 E C 1.936 178.403 176.600 -0.222 0.000 0.984 85 E CA 1.115 57.385 56.400 -0.216 0.000 0.806 85 E CB -0.033 29.556 29.700 -0.184 0.000 0.750 85 E HN 0.331 nan 8.360 nan 0.000 0.458 86 R N -0.367 119.985 120.500 -0.247 0.000 2.100 86 R HA -0.001 4.350 4.340 0.017 0.000 0.220 86 R C 2.009 178.117 176.300 -0.321 0.000 1.091 86 R CA 1.055 57.017 56.100 -0.229 0.000 0.986 86 R CB 0.376 30.578 30.300 -0.162 0.000 0.888 86 R HN 0.051 nan 8.270 nan 0.000 0.444 87 V N -0.285 119.294 119.914 -0.557 0.000 2.950 87 V HA -0.027 4.103 4.120 0.017 0.000 0.231 87 V C 1.741 177.467 176.094 -0.614 0.000 1.205 87 V CA 0.226 62.132 62.300 -0.657 0.000 1.239 87 V CB -0.361 30.836 31.823 -1.042 0.000 1.050 87 V HN 0.155 nan 8.190 nan 0.000 0.498 88 L N 0.296 121.004 121.223 -0.859 0.000 2.042 88 L HA -0.107 4.244 4.340 0.017 0.000 0.210 88 L C 2.153 178.964 176.870 -0.099 0.000 1.076 88 L CA 2.002 56.577 54.840 -0.443 0.000 0.749 88 L CB -0.526 41.314 42.059 -0.365 0.000 0.893 88 L HN 0.237 nan 8.230 nan 0.000 0.432 89 L N -0.881 120.277 121.223 -0.108 0.000 2.275 89 L HA -0.166 4.185 4.340 0.017 0.000 0.215 89 L C 2.197 179.018 176.870 -0.083 0.000 1.119 89 L CA 0.678 55.471 54.840 -0.079 0.000 0.790 89 L CB -0.492 41.454 42.059 -0.188 0.000 0.919 89 L HN 0.195 nan 8.230 nan 0.000 0.443 90 K N 0.029 120.354 120.400 -0.125 0.000 2.366 90 K HA -0.026 4.304 4.320 0.017 0.000 0.198 90 K C 1.833 178.391 176.600 -0.070 0.000 1.044 90 K CA 0.715 56.941 56.287 -0.101 0.000 0.973 90 K CB 0.078 32.501 32.500 -0.128 0.000 0.767 90 K HN 0.357 nan 8.250 nan 0.000 0.475 91 K N 0.511 120.873 120.400 -0.062 0.000 2.044 91 K HA 0.010 4.341 4.320 0.017 0.000 0.204 91 K C 0.765 177.371 176.600 0.011 0.000 1.049 91 K CA 0.695 56.966 56.287 -0.027 0.000 0.945 91 K CB 0.335 32.823 32.500 -0.020 0.000 0.724 91 K HN -0.085 nan 8.250 nan 0.000 0.440 92 K N 1.050 121.480 120.400 0.050 0.000 2.569 92 K HA 0.113 4.444 4.320 0.017 0.000 0.259 92 K C -1.732 174.968 176.600 0.166 0.000 0.932 92 K CA -0.528 55.808 56.287 0.081 0.000 0.833 92 K CB 1.570 34.116 32.500 0.077 0.000 1.340 92 K HN -0.147 nan 8.250 nan 0.000 0.429 93 N N 2.724 121.479 118.700 0.093 0.000 2.492 93 N HA 0.119 4.869 4.740 0.017 0.000 0.260 93 N C -1.173 174.426 175.510 0.149 0.000 1.215 93 N CA 0.464 53.544 53.050 0.051 0.000 0.923 93 N CB 0.467 38.950 38.487 -0.006 0.000 1.092 93 N HN 0.664 nan 8.380 nan 0.000 0.448 94 H N -0.258 118.819 119.070 0.012 0.000 2.932 94 H HA 0.282 4.848 4.556 0.017 0.000 0.307 94 H C -0.896 174.465 175.328 0.055 0.000 1.391 94 H CA -0.640 55.432 56.048 0.039 0.000 1.130 94 H CB 0.650 30.442 29.762 0.049 0.000 1.836 94 H HN 0.428 nan 8.280 nan 0.000 0.522 95 D N -0.623 119.864 120.400 0.145 0.000 2.338 95 D HA 0.008 4.659 4.640 0.017 0.000 0.208 95 D C 0.304 176.735 176.300 0.219 0.000 0.997 95 D CA 1.065 55.137 54.000 0.120 0.000 0.880 95 D CB 1.052 41.946 40.800 0.157 0.000 0.980 95 D HN 0.507 nan 8.370 nan 0.000 0.509 96 H N -0.570 118.629 119.070 0.216 0.000 3.085 96 H HA 0.551 5.116 4.556 0.016 0.000 0.356 96 H C -1.879 173.646 175.328 0.328 0.000 1.178 96 H CA -0.507 55.675 56.048 0.224 0.000 1.214 96 H CB 2.142 31.999 29.762 0.159 0.000 1.881 96 H HN -0.054 nan 8.280 nan 0.000 0.538 97 A N 4.117 126.894 122.820 -0.071 0.000 2.371 97 A HA 0.515 4.846 4.320 0.017 0.000 0.311 97 A C -1.054 176.610 177.584 0.133 0.000 1.068 97 A CA -0.727 51.384 52.037 0.123 0.000 0.744 97 A CB 1.988 21.139 19.000 0.253 0.000 1.239 97 A HN 0.679 nan 8.150 nan 0.000 0.435 98 Q N 0.752 120.674 119.800 0.202 0.000 2.353 98 Q HA 0.506 4.856 4.340 0.017 0.000 0.268 98 Q C -1.508 174.443 176.000 -0.081 0.000 1.045 98 Q CA -0.929 54.945 55.803 0.119 0.000 0.811 98 Q CB 2.754 31.559 28.738 0.111 0.000 1.305 98 Q HN 0.642 nan 8.270 nan 0.000 0.447 99 L N 3.271 124.213 121.223 -0.470 0.000 2.264 99 L HA 0.405 4.756 4.340 0.017 0.000 0.289 99 L C -1.463 175.215 176.870 -0.319 0.000 1.044 99 L CA -0.072 54.333 54.840 -0.725 0.000 0.807 99 L CB 0.623 41.889 42.059 -1.321 0.000 1.192 99 L HN 0.538 nan 8.230 nan 0.000 0.425 100 L N 5.050 126.121 121.223 -0.253 0.000 2.295 100 L HA 0.634 4.985 4.340 0.017 0.000 0.285 100 L C 0.140 176.924 176.870 -0.144 0.000 1.035 100 L CA -0.231 54.529 54.840 -0.134 0.000 0.806 100 L CB 1.729 43.723 42.059 -0.109 0.000 1.214 100 L HN 0.699 nan 8.230 nan 0.000 0.426 101 T N -0.501 113.997 114.554 -0.094 0.000 2.868 101 T HA 0.185 4.545 4.350 0.017 0.000 0.306 101 T C -0.329 174.293 174.700 -0.129 0.000 1.224 101 T CA -0.442 61.582 62.100 -0.126 0.000 1.012 101 T CB 1.864 70.621 68.868 -0.184 0.000 1.221 101 T HN 0.636 nan 8.240 nan 0.000 0.499 102 D N 0.988 121.310 120.400 -0.130 0.000 2.340 102 D HA 0.225 4.876 4.640 0.017 0.000 0.217 102 D C 0.334 176.504 176.300 -0.218 0.000 1.081 102 D CA 0.148 54.071 54.000 -0.129 0.000 0.842 102 D CB 0.184 40.932 40.800 -0.086 0.000 0.934 102 D HN 0.518 nan 8.370 nan 0.000 0.511 103 T N 0.555 114.892 114.554 -0.362 0.000 2.908 103 T HA -0.101 4.259 4.350 0.017 0.000 0.301 103 T C 0.393 174.789 174.700 -0.507 0.000 1.019 103 T CA 0.033 61.851 62.100 -0.471 0.000 1.152 103 T CB 0.226 68.668 68.868 -0.710 0.000 0.966 103 T HN 0.156 nan 8.240 nan 0.000 0.540 104 N N 3.408 121.948 118.700 -0.266 0.000 2.739 104 N HA 0.118 4.868 4.740 0.017 0.000 0.266 104 N C -0.405 175.066 175.510 -0.065 0.000 1.168 104 N CA -0.427 52.538 53.050 -0.141 0.000 1.055 104 N CB -0.083 38.363 38.487 -0.069 0.000 1.393 104 N HN 0.450 nan 8.380 nan 0.000 0.514 105 F N 1.647 121.587 119.950 -0.016 0.000 2.595 105 F HA 0.061 4.601 4.527 0.022 0.000 0.359 105 F C 1.547 177.330 175.800 -0.028 0.000 1.147 105 F CA -0.948 57.037 58.000 -0.025 0.000 1.341 105 F CB 0.483 39.468 39.000 -0.026 0.000 1.104 105 F HN 0.332 nan 8.300 nan 0.000 0.603 106 A N 2.926 125.861 122.820 0.192 0.000 2.448 106 A HA 0.250 4.581 4.320 0.017 0.000 0.239 106 A C 0.892 178.508 177.584 0.053 0.000 1.080 106 A CA -0.360 51.724 52.037 0.078 0.000 0.779 106 A CB -0.005 19.017 19.000 0.036 0.000 1.026 106 A HN 0.975 nan 8.150 nan 0.000 0.499 107 R N 0.218 120.735 120.500 0.028 0.000 3.641 107 R HA -0.230 4.121 4.340 0.017 0.000 0.286 107 R C 0.283 176.598 176.300 0.025 0.000 1.153 107 R CA 0.853 56.964 56.100 0.019 0.000 0.775 107 R CB -2.306 27.997 30.300 0.006 0.000 1.215 107 R HN 1.056 nan 8.270 nan 0.000 0.474 108 N N -0.181 118.539 118.700 0.034 0.000 2.727 108 N HA -0.177 4.573 4.740 0.017 0.000 0.249 108 N C -1.011 174.515 175.510 0.026 0.000 1.048 108 N CA 0.959 54.024 53.050 0.024 0.000 0.714 108 N CB -0.188 38.301 38.487 0.004 0.000 0.959 108 N HN 0.299 nan 8.380 nan 0.000 0.544 109 T N 0.948 115.546 114.554 0.073 0.000 2.806 109 T HA 0.379 4.740 4.350 0.017 0.000 0.290 109 T C 1.612 176.395 174.700 0.138 0.000 0.966 109 T CA -0.479 61.664 62.100 0.072 0.000 1.060 109 T CB 1.149 70.036 68.868 0.031 0.000 0.927 109 T HN 0.374 nan 8.240 nan 0.000 0.485 110 I N -0.040 120.549 120.570 0.032 0.000 4.139 110 I HA 0.605 4.785 4.170 0.017 0.000 0.335 110 I C 0.772 176.957 176.117 0.113 0.000 1.327 110 I CA -0.424 60.882 61.300 0.011 0.000 1.112 110 I CB 0.482 38.231 38.000 -0.418 0.000 1.058 110 I HN 0.631 nan 8.210 nan 0.000 0.396 111 G N 0.217 109.071 108.800 0.089 0.000 2.579 111 G HA2 0.424 4.395 3.960 0.017 0.000 0.292 111 G HA3 0.424 4.395 3.960 0.017 0.000 0.292 111 G C -2.835 172.158 174.900 0.155 0.000 1.484 111 G CA -0.529 44.643 45.100 0.120 0.000 0.813 111 G HN 0.216 nan 8.290 nan 0.000 0.515 112 W N 0.339 121.593 121.300 -0.077 0.000 3.363 112 W HA 0.738 5.399 4.660 0.003 0.000 0.306 112 W C -0.772 175.690 176.519 -0.095 0.000 1.253 112 W CA 0.154 57.426 57.345 -0.121 0.000 1.195 112 W CB 1.979 31.281 29.460 -0.263 0.000 1.366 112 W HN 1.312 nan 8.180 nan 0.000 0.551 113 A N 2.819 125.128 122.820 -0.852 0.000 2.610 113 A HA 0.695 5.025 4.320 0.017 0.000 0.291 113 A C -2.311 174.505 177.584 -1.280 0.000 1.086 113 A CA -0.769 50.875 52.037 -0.656 0.000 0.677 113 A CB 0.780 19.698 19.000 -0.137 0.000 1.278 113 A HN 0.560 nan 8.150 nan 0.000 0.414 114 Y N 0.039 120.054 120.300 -0.476 0.000 2.336 114 Y HA 0.412 4.973 4.550 0.017 0.000 0.331 114 Y C 0.679 176.400 175.900 -0.298 0.000 1.211 114 Y CA 0.008 57.890 58.100 -0.363 0.000 1.346 114 Y CB 1.022 39.480 38.460 -0.003 0.000 1.271 114 Y HN 0.346 nan 8.280 nan 0.000 0.538 115 V N 2.334 122.150 119.914 -0.162 0.000 2.461 115 V HA 0.384 4.514 4.120 0.017 0.000 0.275 115 V C 0.779 176.828 176.094 -0.074 0.000 1.047 115 V CA 0.060 62.260 62.300 -0.167 0.000 0.955 115 V CB 0.560 32.245 31.823 -0.231 0.000 0.988 115 V HN 1.056 nan 8.190 nan 0.000 0.471 116 G N 4.834 113.571 108.800 -0.106 0.000 2.176 116 G HA2 -0.227 3.744 3.960 0.017 0.000 0.252 116 G HA3 -0.227 3.744 3.960 0.017 0.000 0.252 116 G C 0.573 175.554 174.900 0.135 0.000 1.024 116 G CA -0.030 45.047 45.100 -0.038 0.000 0.755 116 G HN 0.565 nan 8.290 nan 0.000 0.507 117 R N -1.120 119.442 120.500 0.105 0.000 2.586 117 R HA 0.330 4.681 4.340 0.017 0.000 0.336 117 R C 1.050 177.479 176.300 0.215 0.000 1.060 117 R CA -0.594 55.608 56.100 0.171 0.000 1.079 117 R CB -0.247 30.140 30.300 0.145 0.000 1.317 117 R HN 0.547 nan 8.270 nan 0.000 0.568 118 M N 0.095 119.822 119.600 0.212 0.000 2.255 118 M HA -0.105 4.386 4.480 0.017 0.000 0.356 118 M C 0.625 177.066 176.300 0.235 0.000 1.338 118 M CA 0.784 56.219 55.300 0.226 0.000 0.962 118 M CB -0.053 32.659 32.600 0.187 0.000 1.877 118 M HN 0.515 nan 8.290 nan 0.000 0.463 119 c N 0.902 119.614 118.600 0.187 0.000 5.766 119 c HA -0.183 4.398 4.570 0.017 0.000 0.260 119 c C 0.562 174.697 174.090 0.074 0.000 1.803 119 c CA 0.558 56.957 56.329 0.116 0.000 1.580 119 c CB -2.652 39.919 42.510 0.103 0.000 2.585 119 c HN 0.979 nan 8.230 nan 0.000 0.541 120 D N 1.107 121.570 120.400 0.104 0.000 2.425 120 D HA 0.067 4.717 4.640 0.017 0.000 0.247 120 D C 1.101 177.400 176.300 -0.001 0.000 1.147 120 D CA 0.450 54.494 54.000 0.074 0.000 0.879 120 D CB 0.631 41.525 40.800 0.156 0.000 1.179 120 D HN 0.575 nan 8.370 nan 0.000 0.456 121 E N 2.762 122.928 120.200 -0.057 0.000 2.085 121 E HA -0.227 4.134 4.350 0.017 0.000 0.194 121 E C 1.591 178.078 176.600 -0.189 0.000 0.994 121 E CA 1.079 57.404 56.400 -0.125 0.000 0.801 121 E CB 0.212 29.834 29.700 -0.129 0.000 0.743 121 E HN 0.456 nan 8.360 nan 0.000 0.453 122 K N -0.366 119.859 120.400 -0.292 0.000 2.308 122 K HA -0.011 4.320 4.320 0.017 0.000 0.197 122 K C 1.006 177.247 176.600 -0.599 0.000 1.049 122 K CA 0.396 56.377 56.287 -0.510 0.000 0.991 122 K CB 0.333 32.336 32.500 -0.828 0.000 0.836 122 K HN 0.114 nan 8.250 nan 0.000 0.500 123 Y N -0.292 119.912 120.300 -0.160 0.000 2.467 123 Y HA 0.219 4.781 4.550 0.020 0.000 0.250 123 Y C 0.906 176.837 175.900 0.052 0.000 1.155 123 Y CA -0.442 57.503 58.100 -0.260 0.000 1.249 123 Y CB 1.125 39.318 38.460 -0.445 0.000 1.146 123 Y HN -0.097 nan 8.280 nan 0.000 0.524 124 S N 1.951 117.759 115.700 0.179 0.000 4.120 124 S HA 0.368 4.849 4.470 0.017 0.000 0.196 124 S C -0.304 174.349 174.600 0.089 0.000 1.447 124 S CA -0.383 57.976 58.200 0.266 0.000 0.939 124 S CB -1.357 61.979 63.200 0.227 0.000 1.496 124 S HN 0.198 nan 8.310 nan 0.000 0.460 125 V N -0.319 119.706 119.914 0.185 0.000 3.188 125 V HA 1.051 5.181 4.120 0.017 0.000 0.305 125 V C -0.611 175.639 176.094 0.261 0.000 1.232 125 V CA -0.914 61.442 62.300 0.093 0.000 1.043 125 V CB 1.399 33.451 31.823 0.382 0.000 1.068 125 V HN 0.473 nan 8.190 nan 0.000 0.439 126 A N 1.315 124.268 122.820 0.222 0.000 2.556 126 A HA 0.988 5.318 4.320 0.017 0.000 0.294 126 A C -0.707 176.974 177.584 0.161 0.000 1.091 126 A CA -0.191 51.984 52.037 0.231 0.000 0.704 126 A CB 2.013 21.162 19.000 0.249 0.000 1.300 126 A HN 2.446 nan 8.150 nan 0.000 0.406 127 V N -0.993 119.004 119.914 0.139 0.000 2.604 127 V HA 0.915 5.045 4.120 0.017 0.000 0.305 127 V C -0.839 175.341 176.094 0.144 0.000 1.043 127 V CA -0.694 61.646 62.300 0.066 0.000 0.888 127 V CB 1.111 32.965 31.823 0.051 0.000 0.995 127 V HN 0.893 nan 8.190 nan 0.000 0.429 128 V N 3.811 123.825 119.914 0.167 0.000 2.686 128 V HA 0.498 4.628 4.120 0.017 0.000 0.306 128 V C -0.174 176.054 176.094 0.224 0.000 1.065 128 V CA -0.788 61.633 62.300 0.201 0.000 0.894 128 V CB 1.938 33.831 31.823 0.117 0.000 1.004 128 V HN 1.080 nan 8.190 nan 0.000 0.424 129 K N 2.176 122.749 120.400 0.288 0.000 2.205 129 K HA 0.269 4.599 4.320 0.017 0.000 0.279 129 K C -0.267 176.432 176.600 0.164 0.000 1.027 129 K CA -0.432 55.959 56.287 0.173 0.000 0.932 129 K CB 0.801 33.415 32.500 0.190 0.000 1.032 129 K HN 0.762 nan 8.250 nan 0.000 0.466 130 D N 3.252 123.686 120.400 0.056 0.000 2.608 130 D HA -0.003 4.648 4.640 0.017 0.000 0.224 130 D C 0.498 176.802 176.300 0.006 0.000 1.123 130 D CA -0.076 53.932 54.000 0.014 0.000 1.030 130 D CB -0.060 40.772 40.800 0.053 0.000 1.093 130 D HN 0.596 nan 8.370 nan 0.000 0.497 131 H N -0.164 118.908 119.070 0.003 0.000 2.526 131 H HA 0.351 4.919 4.556 0.020 0.000 0.274 131 H C -0.116 175.211 175.328 -0.002 0.000 0.999 131 H CA -0.504 55.542 56.048 -0.004 0.000 1.157 131 H CB 0.249 30.012 29.762 0.002 0.000 1.407 131 H HN 0.050 nan 8.280 nan 0.000 0.568 132 S N -0.452 115.095 115.700 -0.255 0.000 2.547 132 S HA 0.283 4.763 4.470 0.017 0.000 0.270 132 S C 0.835 175.382 174.600 -0.089 0.000 1.150 132 S CA -0.222 57.888 58.200 -0.150 0.000 0.850 132 S CB 1.016 64.082 63.200 -0.222 0.000 1.118 132 S HN 0.409 nan 8.310 nan 0.000 0.461 133 S N 2.355 118.034 115.700 -0.035 0.000 2.453 133 S HA 0.131 4.611 4.470 0.017 0.000 0.231 133 S C 0.341 174.938 174.600 -0.005 0.000 1.005 133 S CA 0.370 58.569 58.200 -0.003 0.000 0.949 133 S CB -0.482 62.718 63.200 -0.001 0.000 0.774 133 S HN 0.640 nan 8.310 nan 0.000 0.510 134 K N 1.748 122.136 120.400 -0.019 0.000 2.338 134 K HA 0.297 4.627 4.320 0.017 0.000 0.290 134 K C 0.730 177.324 176.600 -0.009 0.000 1.069 134 K CA -0.218 56.073 56.287 0.006 0.000 0.941 134 K CB 1.218 33.738 32.500 0.034 0.000 1.023 134 K HN -0.031 nan 8.250 nan 0.000 0.477 135 V N 3.575 123.494 119.914 0.009 0.000 2.324 135 V HA -0.301 3.829 4.120 0.017 0.000 0.250 135 V C 1.764 177.860 176.094 0.004 0.000 1.060 135 V CA 1.871 64.166 62.300 -0.008 0.000 1.042 135 V CB -0.616 31.213 31.823 0.009 0.000 0.650 135 V HN 0.750 nan 8.190 nan 0.000 0.450 136 F N -0.191 119.726 119.950 -0.055 0.000 2.171 136 F HA -0.197 4.341 4.527 0.018 0.000 0.300 136 F C 2.364 178.132 175.800 -0.054 0.000 1.090 136 F CA 1.644 59.615 58.000 -0.049 0.000 1.293 136 F CB -0.156 38.820 39.000 -0.041 0.000 1.013 136 F HN 0.044 nan 8.300 nan 0.000 0.486 137 M N -0.363 119.202 119.600 -0.059 0.000 2.159 137 M HA -0.142 4.348 4.480 0.017 0.000 0.263 137 M C 2.167 178.320 176.300 -0.245 0.000 1.063 137 M CA 1.119 56.336 55.300 -0.139 0.000 1.110 137 M CB -1.350 31.220 32.600 -0.049 0.000 1.374 137 M HN 0.084 nan 8.290 nan 0.000 0.411 138 V N 0.130 119.871 119.914 -0.289 0.000 2.407 138 V HA -0.118 4.013 4.120 0.017 0.000 0.245 138 V C 2.696 178.690 176.094 -0.167 0.000 1.041 138 V CA 1.511 63.667 62.300 -0.239 0.000 1.040 138 V CB -1.316 30.377 31.823 -0.216 0.000 0.671 138 V HN 0.447 nan 8.190 nan 0.000 0.455 139 A N -0.360 122.326 122.820 -0.223 0.000 1.933 139 A HA -0.179 4.151 4.320 0.017 0.000 0.218 139 A C 2.432 179.838 177.584 -0.297 0.000 1.175 139 A CA 2.018 53.925 52.037 -0.218 0.000 0.628 139 A CB -0.721 18.159 19.000 -0.201 0.000 0.814 139 A HN 0.328 nan 8.150 nan 0.000 0.444 140 V N -0.270 119.327 119.914 -0.528 0.000 2.626 140 V HA -0.151 3.979 4.120 0.017 0.000 0.252 140 V C 2.476 178.457 176.094 -0.188 0.000 1.067 140 V CA 2.666 64.684 62.300 -0.471 0.000 1.081 140 V CB -0.719 30.665 31.823 -0.733 0.000 0.686 140 V HN 0.645 nan 8.190 nan 0.000 0.468 141 T N 0.170 114.660 114.554 -0.108 0.000 2.812 141 T HA -0.142 4.218 4.350 0.017 0.000 0.264 141 T C 1.809 176.539 174.700 0.049 0.000 1.042 141 T CA 2.018 64.122 62.100 0.005 0.000 1.140 141 T CB -0.236 68.705 68.868 0.123 0.000 0.870 141 T HN 0.413 nan 8.240 nan 0.000 0.445 142 M N 0.992 120.601 119.600 0.016 0.000 2.159 142 M HA -0.103 4.387 4.480 0.017 0.000 0.263 142 M C 2.509 178.836 176.300 0.045 0.000 1.063 142 M CA 1.395 56.723 55.300 0.047 0.000 1.110 142 M CB -0.768 31.844 32.600 0.019 0.000 1.374 142 M HN 0.182 nan 8.290 nan 0.000 0.411 143 T N -1.515 113.035 114.554 -0.007 0.000 2.857 143 T HA -0.181 4.180 4.350 0.017 0.000 0.266 143 T C 1.605 176.325 174.700 0.033 0.000 1.048 143 T CA 1.597 63.694 62.100 -0.006 0.000 1.139 143 T CB -0.455 68.362 68.868 -0.084 0.000 0.874 143 T HN 0.512 nan 8.240 nan 0.000 0.455 144 H N 1.385 120.405 119.070 -0.083 0.000 2.321 144 H HA -0.065 4.499 4.556 0.014 0.000 0.300 144 H C 2.234 177.510 175.328 -0.086 0.000 1.087 144 H CA 1.612 57.602 56.048 -0.098 0.000 1.319 144 H CB 0.127 29.831 29.762 -0.096 0.000 1.379 144 H HN 0.141 nan 8.280 nan 0.000 0.501 145 E N 0.346 120.654 120.200 0.180 0.000 2.106 145 E HA -0.135 4.225 4.350 0.017 0.000 0.192 145 E C 2.386 179.020 176.600 0.057 0.000 0.984 145 E CA 0.705 57.207 56.400 0.170 0.000 0.806 145 E CB -0.522 29.293 29.700 0.193 0.000 0.750 145 E HN 0.434 nan 8.360 nan 0.000 0.458 146 L N 1.085 122.308 121.223 -0.000 0.000 2.042 146 L HA -0.068 4.283 4.340 0.017 0.000 0.210 146 L C 2.202 178.947 176.870 -0.208 0.000 1.076 146 L CA 2.291 57.029 54.840 -0.170 0.000 0.749 146 L CB -0.969 40.992 42.059 -0.165 0.000 0.893 146 L HN 0.154 nan 8.230 nan 0.000 0.432 147 G N -1.761 106.941 108.800 -0.164 0.000 2.446 147 G HA2 -0.311 3.660 3.960 0.017 0.000 0.217 147 G HA3 -0.311 3.660 3.960 0.017 0.000 0.217 147 G C 1.503 176.222 174.900 -0.303 0.000 1.168 147 G CA 0.961 45.914 45.100 -0.245 0.000 0.771 147 G HN 0.534 nan 8.290 nan 0.000 0.551 148 H N 0.258 119.156 119.070 -0.287 0.000 2.352 148 H HA -0.068 4.500 4.556 0.020 0.000 0.299 148 H C 2.446 177.592 175.328 -0.303 0.000 1.097 148 H CA 1.307 57.162 56.048 -0.322 0.000 1.311 148 H CB -0.408 29.163 29.762 -0.318 0.000 1.377 148 H HN 0.387 nan 8.280 nan 0.000 0.504 149 N N 0.641 119.277 118.700 -0.107 0.000 2.381 149 N HA -0.090 4.661 4.740 0.017 0.000 0.182 149 N C 1.053 176.348 175.510 -0.358 0.000 1.025 149 N CA 0.145 53.122 53.050 -0.122 0.000 0.888 149 N CB 0.095 38.591 38.487 0.016 0.000 0.965 149 N HN 0.255 nan 8.380 nan 0.000 0.438 150 L N -0.053 120.865 121.223 -0.508 0.000 2.653 150 L HA 0.193 4.543 4.340 0.017 0.000 0.232 150 L C 1.154 177.412 176.870 -1.020 0.000 1.169 150 L CA 0.146 54.441 54.840 -0.908 0.000 0.951 150 L CB 0.134 41.864 42.059 -0.548 0.000 1.181 150 L HN 0.178 nan 8.230 nan 0.000 0.460 151 G N -0.199 108.218 108.800 -0.639 0.000 2.141 151 G HA2 -0.279 3.691 3.960 0.017 0.000 0.242 151 G HA3 -0.279 3.691 3.960 0.017 0.000 0.242 151 G C 0.195 174.910 174.900 -0.309 0.000 0.982 151 G CA -0.229 44.669 45.100 -0.336 0.000 0.662 151 G HN 0.275 nan 8.290 nan 0.000 0.527 152 M N 0.903 120.291 119.600 -0.354 0.000 2.233 152 M HA 0.497 4.988 4.480 0.017 0.000 0.355 152 M C 0.328 176.295 176.300 -0.555 0.000 1.191 152 M CA -0.351 54.650 55.300 -0.499 0.000 1.101 152 M CB 1.000 33.433 32.600 -0.279 0.000 1.592 152 M HN 0.060 nan 8.290 nan 0.000 0.461 153 E N 0.693 120.317 120.200 -0.960 0.000 2.284 153 E HA 0.348 4.709 4.350 0.017 0.000 0.255 153 E C -0.731 175.793 176.600 -0.128 0.000 1.052 153 E CA -0.556 55.571 56.400 -0.455 0.000 0.904 153 E CB 0.574 30.016 29.700 -0.430 0.000 1.217 153 E HN 0.596 nan 8.360 nan 0.000 0.438 154 H N 0.429 119.506 119.070 0.013 0.000 2.852 154 H HA 0.021 4.587 4.556 0.016 0.000 0.362 154 H C -0.224 175.179 175.328 0.124 0.000 1.122 154 H CA -0.456 55.628 56.048 0.060 0.000 1.419 154 H CB 0.560 30.387 29.762 0.110 0.000 1.401 154 H HN 0.162 nan 8.280 nan 0.000 0.609 155 D N 1.530 122.079 120.400 0.249 0.000 2.472 155 D HA -0.051 4.600 4.640 0.017 0.000 0.237 155 D C -0.009 176.391 176.300 0.166 0.000 1.141 155 D CA 0.777 54.891 54.000 0.189 0.000 0.875 155 D CB 0.593 41.467 40.800 0.124 0.000 1.192 155 D HN 0.514 nan 8.370 nan 0.000 0.450 156 D N 1.224 121.706 120.400 0.137 0.000 2.757 156 D HA 0.047 4.697 4.640 0.017 0.000 0.249 156 D C 0.550 176.893 176.300 0.071 0.000 1.168 156 D CA -0.550 53.514 54.000 0.107 0.000 0.870 156 D CB 1.126 41.997 40.800 0.119 0.000 1.411 156 D HN -0.080 nan 8.370 nan 0.000 0.525 157 K N 2.046 122.480 120.400 0.057 0.000 2.211 157 K HA -0.103 4.228 4.320 0.017 0.000 0.204 157 K C 0.912 177.532 176.600 0.033 0.000 1.047 157 K CA 0.991 57.303 56.287 0.041 0.000 0.935 157 K CB 0.113 32.634 32.500 0.035 0.000 0.728 157 K HN 0.543 nan 8.250 nan 0.000 0.452 158 D N 0.492 120.913 120.400 0.035 0.000 2.269 158 D HA -0.086 4.565 4.640 0.017 0.000 0.208 158 D C 1.534 177.845 176.300 0.019 0.000 0.963 158 D CA 0.922 54.938 54.000 0.026 0.000 0.864 158 D CB 0.228 41.044 40.800 0.027 0.000 0.936 158 D HN 0.283 nan 8.370 nan 0.000 0.505 159 K N -0.559 119.853 120.400 0.021 0.000 2.276 159 K HA 0.092 4.422 4.320 0.017 0.000 0.198 159 K C 0.834 177.436 176.600 0.003 0.000 1.052 159 K CA 0.359 56.647 56.287 0.001 0.000 0.984 159 K CB 0.819 33.311 32.500 -0.013 0.000 0.836 159 K HN 0.210 nan 8.250 nan 0.000 0.490 160 c N -1.336 117.276 118.600 0.021 0.000 3.285 160 c HA 0.489 5.070 4.570 0.017 0.000 0.325 160 c C 0.210 174.319 174.090 0.032 0.000 1.304 160 c CA -1.111 55.234 56.329 0.026 0.000 1.319 160 c CB 1.842 44.372 42.510 0.034 0.000 1.640 160 c HN -0.019 nan 8.230 nan 0.000 0.477 161 K N -0.044 120.374 120.400 0.029 0.000 2.361 161 K HA 0.127 4.458 4.320 0.017 0.000 0.194 161 K C 0.766 177.384 176.600 0.029 0.000 1.032 161 K CA 0.170 56.473 56.287 0.027 0.000 1.048 161 K CB -0.363 32.149 32.500 0.021 0.000 0.842 161 K HN 0.824 nan 8.250 nan 0.000 0.526 162 C N 3.194 122.516 119.300 0.036 0.000 2.596 162 C HA 0.018 4.489 4.460 0.017 0.000 0.414 162 C C 2.023 177.032 174.990 0.031 0.000 1.396 162 C CA 0.760 59.798 59.018 0.034 0.000 1.698 162 C CB -0.336 27.430 27.740 0.044 0.000 2.572 162 C HN 0.680 nan 8.230 nan 0.000 0.604 163 T N 0.007 114.574 114.554 0.022 0.000 3.014 163 T HA 0.069 4.429 4.350 0.017 0.000 0.250 163 T C 0.915 175.622 174.700 0.011 0.000 1.060 163 T CA 0.841 62.951 62.100 0.016 0.000 1.040 163 T CB -0.122 68.753 68.868 0.012 0.000 0.971 163 T HN 0.872 nan 8.240 nan 0.000 0.497 164 T N -1.038 113.522 114.554 0.011 0.000 3.288 164 T HA 0.424 4.784 4.350 0.017 0.000 0.293 164 T C 0.522 175.225 174.700 0.006 0.000 1.008 164 T CA -0.545 61.560 62.100 0.008 0.000 0.929 164 T CB -1.178 67.696 68.868 0.009 0.000 1.152 164 T HN 0.308 nan 8.240 nan 0.000 0.517 165 C N 0.886 120.190 119.300 0.007 0.000 2.639 165 C HA 0.432 4.902 4.460 0.017 0.000 0.360 165 C C 2.375 177.343 174.990 -0.038 0.000 1.351 165 C CA -0.606 58.405 59.018 -0.012 0.000 2.408 165 C CB -0.415 27.338 27.740 0.023 0.000 2.517 165 C HN 0.603 nan 8.230 nan 0.000 0.696 166 I N 1.182 121.665 120.570 -0.145 0.000 2.194 166 I HA -0.214 3.966 4.170 0.017 0.000 0.246 166 I C 1.787 177.922 176.117 0.030 0.000 1.093 166 I CA 1.638 62.829 61.300 -0.181 0.000 1.355 166 I CB -0.210 37.416 38.000 -0.623 0.000 1.046 166 I HN 0.593 nan 8.210 nan 0.000 0.413 167 M N 1.020 120.638 119.600 0.030 0.000 2.571 167 M HA 0.115 4.606 4.480 0.017 0.000 0.235 167 M C 0.880 177.235 176.300 0.092 0.000 1.216 167 M CA -0.052 55.263 55.300 0.024 0.000 0.979 167 M CB -1.545 31.045 32.600 -0.016 0.000 1.616 167 M HN 0.182 nan 8.290 nan 0.000 0.469 168 S N 0.097 115.832 115.700 0.058 0.000 2.566 168 S HA 0.314 4.794 4.470 0.017 0.000 0.280 168 S C 1.508 176.010 174.600 -0.164 0.000 1.343 168 S CA 0.089 58.279 58.200 -0.018 0.000 1.036 168 S CB 1.064 64.249 63.200 -0.025 0.000 0.866 168 S HN 0.449 nan 8.310 nan 0.000 0.526 169 A N 2.655 125.333 122.820 -0.237 0.000 1.972 169 A HA 0.256 4.587 4.320 0.017 0.000 0.219 169 A C 0.786 178.152 177.584 -0.363 0.000 1.169 169 A CA 1.103 52.839 52.037 -0.502 0.000 0.635 169 A CB -0.560 18.348 19.000 -0.153 0.000 0.810 169 A HN 0.911 nan 8.150 nan 0.000 0.446 170 V N -0.649 119.144 119.914 -0.202 0.000 2.841 170 V HA 0.391 4.522 4.120 0.017 0.000 0.310 170 V C -0.050 175.963 176.094 -0.136 0.000 1.090 170 V CA -0.798 61.409 62.300 -0.156 0.000 0.930 170 V CB 1.821 33.590 31.823 -0.089 0.000 1.014 170 V HN 0.404 nan 8.190 nan 0.000 0.425 171 I N 3.089 123.571 120.570 -0.148 0.000 2.823 171 I HA 0.558 4.738 4.170 0.017 0.000 0.290 171 I C 0.497 176.585 176.117 -0.049 0.000 1.091 171 I CA 0.712 61.950 61.300 -0.104 0.000 1.365 171 I CB 1.461 39.392 38.000 -0.115 0.000 1.427 171 I HN 1.017 nan 8.210 nan 0.000 0.583 172 S N 2.935 118.627 115.700 -0.013 0.000 2.638 172 S HA 0.262 4.743 4.470 0.017 0.000 0.274 172 S C 0.028 174.648 174.600 0.033 0.000 1.157 172 S CA -0.379 57.824 58.200 0.006 0.000 0.826 172 S CB 1.398 64.599 63.200 0.001 0.000 1.139 172 S HN 0.727 nan 8.310 nan 0.000 0.474 173 D N 0.188 120.607 120.400 0.031 0.000 2.371 173 D HA -0.016 4.635 4.640 0.017 0.000 0.221 173 D C 0.577 176.900 176.300 0.038 0.000 0.986 173 D CA 0.560 54.585 54.000 0.041 0.000 0.899 173 D CB -0.076 40.740 40.800 0.028 0.000 0.902 173 D HN 0.412 nan 8.370 nan 0.000 0.530 174 K N 0.120 120.538 120.400 0.030 0.000 2.440 174 K HA 0.112 4.443 4.320 0.017 0.000 0.206 174 K C 0.346 176.967 176.600 0.036 0.000 1.025 174 K CA -0.521 55.777 56.287 0.019 0.000 1.135 174 K CB 0.228 32.731 32.500 0.006 0.000 0.856 174 K HN 0.114 nan 8.250 nan 0.000 0.502 175 Q N 2.278 122.124 119.800 0.076 0.000 2.304 175 Q HA -0.049 4.301 4.340 0.017 0.000 0.315 175 Q C 0.109 176.193 176.000 0.140 0.000 1.075 175 Q CA 0.274 56.142 55.803 0.110 0.000 0.988 175 Q CB 0.504 29.335 28.738 0.154 0.000 1.146 175 Q HN 0.314 nan 8.270 nan 0.000 0.383 176 S N 2.588 118.338 115.700 0.083 0.000 2.693 176 S HA 0.372 4.853 4.470 0.017 0.000 0.276 176 S C 0.289 174.966 174.600 0.129 0.000 1.192 176 S CA -0.208 58.026 58.200 0.057 0.000 0.994 176 S CB 1.000 64.205 63.200 0.008 0.000 1.012 176 S HN 0.742 nan 8.310 nan 0.000 0.550 177 K N 0.502 120.957 120.400 0.092 0.000 2.410 177 K HA 0.342 4.673 4.320 0.017 0.000 0.200 177 K C -0.271 176.291 176.600 -0.062 0.000 1.023 177 K CA -0.206 56.151 56.287 0.116 0.000 1.149 177 K CB -0.414 32.165 32.500 0.133 0.000 0.859 177 K HN 0.514 nan 8.250 nan 0.000 0.514 178 L N 1.505 122.681 121.223 -0.078 0.000 2.322 178 L HA 0.429 4.780 4.340 0.017 0.000 0.279 178 L C -0.423 176.352 176.870 -0.159 0.000 1.036 178 L CA -1.251 53.543 54.840 -0.077 0.000 0.807 178 L CB 0.745 42.808 42.059 0.008 0.000 1.226 178 L HN -0.061 nan 8.230 nan 0.000 0.433 179 F N 0.564 120.526 119.950 0.021 0.000 2.396 179 F HA 0.209 4.745 4.527 0.015 0.000 0.343 179 F C 1.088 176.908 175.800 0.035 0.000 1.104 179 F CA -0.168 57.839 58.000 0.011 0.000 1.161 179 F CB 1.482 40.474 39.000 -0.012 0.000 1.146 179 F HN 0.519 nan 8.300 nan 0.000 0.522 180 S N 0.904 116.744 115.700 0.233 0.000 2.617 180 S HA 0.029 4.510 4.470 0.017 0.000 0.259 180 S C 0.943 175.635 174.600 0.155 0.000 1.301 180 S CA -0.265 58.028 58.200 0.154 0.000 0.984 180 S CB 0.710 63.986 63.200 0.126 0.000 0.954 180 S HN 0.721 nan 8.310 nan 0.000 0.572 181 D N -0.376 120.085 120.400 0.102 0.000 2.219 181 D HA -0.056 4.595 4.640 0.017 0.000 0.205 181 D C 1.724 178.056 176.300 0.053 0.000 0.970 181 D CA 1.149 55.197 54.000 0.080 0.000 0.851 181 D CB -0.444 40.383 40.800 0.045 0.000 0.943 181 D HN 0.567 nan 8.370 nan 0.000 0.488 182 c N -0.399 118.229 118.600 0.047 0.000 2.432 182 c HA -0.071 4.510 4.570 0.017 0.000 0.277 182 c C 2.916 177.024 174.090 0.031 0.000 1.249 182 c CA 1.084 57.400 56.329 -0.022 0.000 1.725 182 c CB -1.087 41.465 42.510 0.069 0.000 2.028 182 c HN 0.350 nan 8.230 nan 0.000 0.477 183 S N 0.404 116.214 115.700 0.183 0.000 2.368 183 S HA -0.159 4.322 4.470 0.017 0.000 0.224 183 S C 1.854 176.524 174.600 0.116 0.000 1.029 183 S CA 1.292 59.626 58.200 0.224 0.000 0.988 183 S CB -0.237 63.122 63.200 0.265 0.000 0.838 183 S HN 0.642 nan 8.310 nan 0.000 0.462 184 K N 0.904 121.380 120.400 0.128 0.000 2.097 184 K HA -0.093 4.238 4.320 0.017 0.000 0.206 184 K C 1.598 178.363 176.600 0.276 0.000 1.049 184 K CA 1.426 57.847 56.287 0.224 0.000 0.933 184 K CB -0.205 32.488 32.500 0.323 0.000 0.717 184 K HN 0.213 nan 8.250 nan 0.000 0.442 185 D N 0.155 120.631 120.400 0.126 0.000 2.117 185 D HA -0.136 4.514 4.640 0.017 0.000 0.198 185 D C 1.758 178.085 176.300 0.046 0.000 0.982 185 D CA 1.192 55.220 54.000 0.047 0.000 0.828 185 D CB -0.338 40.407 40.800 -0.092 0.000 0.967 185 D HN 0.261 nan 8.370 nan 0.000 0.464 186 Y N -0.597 119.752 120.300 0.081 0.000 2.165 186 Y HA -0.286 4.274 4.550 0.018 0.000 0.286 186 Y C 2.324 178.282 175.900 0.096 0.000 1.155 186 Y CA 0.939 59.076 58.100 0.063 0.000 1.164 186 Y CB -0.205 38.264 38.460 0.016 0.000 0.978 186 Y HN 0.018 nan 8.280 nan 0.000 0.513 187 Y N 1.068 121.408 120.300 0.066 0.000 2.200 187 Y HA -0.284 4.275 4.550 0.016 0.000 0.290 187 Y C 2.507 178.444 175.900 0.061 0.000 1.137 187 Y CA 1.738 59.796 58.100 -0.070 0.000 1.163 187 Y CB -0.615 37.583 38.460 -0.436 0.000 0.988 187 Y HN 0.138 nan 8.280 nan 0.000 0.518 188 Q N -0.186 119.675 119.800 0.100 0.000 2.084 188 Q HA -0.140 4.210 4.340 0.017 0.000 0.202 188 Q C 2.106 178.121 176.000 0.024 0.000 0.978 188 Q CA 2.651 58.522 55.803 0.113 0.000 0.844 188 Q CB -0.734 28.136 28.738 0.219 0.000 0.898 188 Q HN 0.435 nan 8.270 nan 0.000 0.426 189 T N 0.335 114.937 114.554 0.081 0.000 2.746 189 T HA -0.138 4.222 4.350 0.017 0.000 0.267 189 T C 1.274 176.020 174.700 0.076 0.000 1.039 189 T CA 1.310 63.459 62.100 0.081 0.000 1.142 189 T CB -0.547 68.402 68.868 0.135 0.000 0.866 189 T HN 0.365 nan 8.240 nan 0.000 0.444 190 F N 1.655 121.579 119.950 -0.043 0.000 2.095 190 F HA -0.021 4.516 4.527 0.017 0.000 0.298 190 F C 1.945 177.664 175.800 -0.135 0.000 1.104 190 F CA 1.109 59.068 58.000 -0.068 0.000 1.232 190 F CB -0.485 38.492 39.000 -0.038 0.000 0.987 190 F HN 0.059 nan 8.300 nan 0.000 0.475 191 L N -0.905 120.164 121.223 -0.256 0.000 2.201 191 L HA -0.203 4.147 4.340 0.017 0.000 0.212 191 L C 2.215 178.948 176.870 -0.228 0.000 1.105 191 L CA 1.596 56.243 54.840 -0.322 0.000 0.775 191 L CB -0.998 40.858 42.059 -0.339 0.000 0.913 191 L HN 0.178 nan 8.230 nan 0.000 0.440 192 T N -0.809 113.650 114.554 -0.158 0.000 2.852 192 T HA -0.043 4.318 4.350 0.017 0.000 0.256 192 T C 1.645 176.273 174.700 -0.120 0.000 1.038 192 T CA 1.066 63.102 62.100 -0.108 0.000 1.141 192 T CB -0.039 68.794 68.868 -0.058 0.000 0.869 192 T HN 0.267 nan 8.240 nan 0.000 0.439 193 N N 0.936 119.560 118.700 -0.127 0.000 2.368 193 N HA 0.014 4.765 4.740 0.017 0.000 0.176 193 N C 1.509 176.913 175.510 -0.177 0.000 1.021 193 N CA 0.749 53.731 53.050 -0.113 0.000 0.888 193 N CB -0.018 38.436 38.487 -0.055 0.000 0.995 193 N HN 0.329 nan 8.380 nan 0.000 0.437 194 D N 0.156 120.353 120.400 -0.338 0.000 2.725 194 D HA -0.027 4.624 4.640 0.017 0.000 0.269 194 D C -0.178 175.865 176.300 -0.428 0.000 1.018 194 D CA 0.218 53.956 54.000 -0.437 0.000 0.956 194 D CB -0.050 40.287 40.800 -0.773 0.000 1.141 194 D HN -0.101 nan 8.370 nan 0.000 0.478 195 N N 1.366 119.733 118.700 -0.555 0.000 2.686 195 N HA -0.116 4.635 4.740 0.017 0.000 0.261 195 N C -2.477 172.905 175.510 -0.214 0.000 1.001 195 N CA 0.216 53.068 53.050 -0.331 0.000 0.764 195 N CB -0.564 37.804 38.487 -0.199 0.000 0.898 195 N HN 0.215 nan 8.380 nan 0.000 0.544 196 P HA -0.002 nan 4.420 nan 0.000 0.268 196 P C 0.561 177.858 177.300 -0.005 0.000 1.205 196 P CA 0.021 63.086 63.100 -0.060 0.000 0.771 196 P CB 0.946 32.666 31.700 0.035 0.000 0.858 197 Q N 2.998 122.799 119.800 0.001 0.000 2.167 197 Q HA -0.146 4.205 4.340 0.017 0.000 0.202 197 Q C 1.972 177.997 176.000 0.041 0.000 0.970 197 Q CA 2.055 57.867 55.803 0.016 0.000 0.855 197 Q CB -1.226 27.514 28.738 0.004 0.000 0.911 197 Q HN 0.657 nan 8.270 nan 0.000 0.438 198 c N -0.051 118.578 118.600 0.049 0.000 2.419 198 c HA -0.047 4.533 4.570 0.017 0.000 0.281 198 c C 2.197 176.346 174.090 0.097 0.000 1.336 198 c CA 0.430 56.794 56.329 0.059 0.000 1.770 198 c CB -1.552 40.989 42.510 0.051 0.000 1.929 198 c HN 0.691 nan 8.230 nan 0.000 0.509 199 I N -1.636 119.010 120.570 0.126 0.000 3.684 199 I HA 0.175 4.356 4.170 0.017 0.000 0.304 199 I C 1.722 177.978 176.117 0.231 0.000 1.278 199 I CA 0.480 61.888 61.300 0.179 0.000 1.272 199 I CB -0.418 37.689 38.000 0.177 0.000 1.029 199 I HN 0.157 nan 8.210 nan 0.000 0.458 200 L N 1.084 122.412 121.223 0.174 0.000 2.509 200 L HA 0.212 4.563 4.340 0.017 0.000 0.222 200 L C 0.234 177.227 176.870 0.205 0.000 1.123 200 L CA 0.607 55.564 54.840 0.195 0.000 0.856 200 L CB -0.950 41.170 42.059 0.102 0.000 0.985 200 L HN 0.362 nan 8.230 nan 0.000 0.456 201 N N 1.442 120.210 118.700 0.112 0.000 2.408 201 N HA 0.266 5.016 4.740 0.017 0.000 0.257 201 N C 0.184 175.515 175.510 -0.297 0.000 1.064 201 N CA 0.024 53.046 53.050 -0.046 0.000 0.952 201 N CB 1.549 40.019 38.487 -0.029 0.000 1.093 201 N HN -0.013 nan 8.380 nan 0.000 0.490 202 A N 3.706 126.125 122.820 -0.667 0.000 2.386 202 A HA 0.470 4.801 4.320 0.017 0.000 0.248 202 A C -1.591 175.735 177.584 -0.431 0.000 1.082 202 A CA -0.782 50.576 52.037 -1.131 0.000 0.789 202 A CB -0.335 18.054 19.000 -1.019 0.000 1.025 202 A HN 0.443 nan 8.150 nan 0.000 0.490 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.031 63.100 -0.114 0.000 0.800 203 P CB 0.000 31.672 31.700 -0.047 0.000 0.726