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 2x8r_1_E DATA FIRST_RESID 9 DATA SEQUENCE ATTVQGFDIS NHQKSVNFEA AKKDGAQFVM IKATEGTTYK DTVFNSHYTG DATA SEQUENCE ATKAGLLRGG YHFARPDKST GSTQAKFFLK NGGGWSDDNR TLPGMLDIEY DATA SEQUENCE NPYGATcYGL SHSQMVAWIH DFVNEYHHAT SRWPMIYTTA DWWNRcTGNA DATA SEQUENCE KGFGDKCPLV LAAYSSSPPK TIPGDWKTWT IWQNSDKYKH GGDSDKFNGP DATA SEQUENCE MTQLRKLASG 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.637 177.584 0.089 0.000 1.274 9 A CA 0.000 52.066 52.037 0.049 0.000 0.836 9 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 10 T N 1.268 115.869 114.554 0.078 0.000 2.919 10 T HA 0.590 4.940 4.350 0.001 0.000 0.302 10 T C 0.419 175.216 174.700 0.161 0.000 1.031 10 T CA 1.045 63.215 62.100 0.117 0.000 1.127 10 T CB -0.086 68.845 68.868 0.106 0.000 0.952 10 T HN 1.832 nan 8.240 nan 0.000 0.540 11 T N 0.712 115.398 114.554 0.221 0.000 2.883 11 T HA 0.707 5.057 4.350 0.001 0.000 0.296 11 T C -0.999 173.906 174.700 0.341 0.000 1.117 11 T CA -0.824 61.463 62.100 0.313 0.000 1.006 11 T CB 1.423 70.514 68.868 0.372 0.000 1.191 11 T HN 0.383 nan 8.240 nan 0.000 0.508 12 V N 1.857 122.054 119.914 0.472 0.000 2.495 12 V HA 0.509 4.630 4.120 0.001 0.000 0.298 12 V C -0.077 176.306 176.094 0.482 0.000 1.031 12 V CA -0.837 61.724 62.300 0.434 0.000 0.871 12 V CB 1.538 33.615 31.823 0.424 0.000 0.988 12 V HN 1.035 nan 8.190 nan 0.000 0.432 13 Q N 2.656 122.615 119.800 0.265 0.000 2.311 13 Q HA 0.556 4.896 4.340 0.001 0.000 0.272 13 Q C 0.190 176.052 176.000 -0.230 0.000 1.012 13 Q CA 0.987 56.836 55.803 0.076 0.000 0.891 13 Q CB 1.081 29.843 28.738 0.041 0.000 1.201 13 Q HN 0.998 nan 8.270 nan 0.000 0.391 14 G N 2.337 110.707 108.800 -0.716 0.000 2.911 14 G HA2 0.747 4.707 3.960 0.001 0.000 0.299 14 G HA3 0.747 4.707 3.960 0.001 0.000 0.299 14 G C -1.551 172.911 174.900 -0.730 0.000 1.283 14 G CA -0.362 43.912 45.100 -1.377 0.000 0.805 14 G HN 0.803 nan 8.290 nan 0.000 0.548 15 F N -1.353 118.055 119.950 -0.903 0.000 2.877 15 F HA 0.743 5.270 4.527 0.001 0.000 0.319 15 F C -1.966 173.672 175.800 -0.270 0.000 1.174 15 F CA -1.165 56.456 58.000 -0.630 0.000 0.903 15 F CB 1.688 40.117 39.000 -0.953 0.000 1.357 15 F HN 0.722 nan 8.300 nan 0.000 0.472 16 D N 0.683 120.995 120.400 -0.145 0.000 2.661 16 D HA 0.705 5.345 4.640 0.001 0.000 0.228 16 D C -1.080 175.212 176.300 -0.013 0.000 1.183 16 D CA -0.615 53.304 54.000 -0.134 0.000 0.844 16 D CB 2.892 43.653 40.800 -0.066 0.000 1.555 16 D HN 0.959 nan 8.370 nan 0.000 0.453 17 I N -2.004 118.578 120.570 0.020 0.000 3.191 17 I HA 0.885 5.055 4.170 0.001 0.000 0.313 17 I C -0.827 175.357 176.117 0.112 0.000 1.193 17 I CA -0.912 60.402 61.300 0.024 0.000 0.968 17 I CB 2.181 40.057 38.000 -0.206 0.000 1.262 17 I HN 0.689 nan 8.210 nan 0.000 0.456 18 S N 0.091 115.870 115.700 0.132 0.000 2.800 18 S HA 0.301 4.772 4.470 0.001 0.000 0.293 18 S C 0.140 174.923 174.600 0.304 0.000 1.209 18 S CA -0.145 58.154 58.200 0.165 0.000 0.884 18 S CB 0.783 63.984 63.200 0.001 0.000 1.244 18 S HN 0.895 nan 8.310 nan 0.000 0.540 19 N N 0.349 119.187 118.700 0.231 0.000 2.573 19 N HA -0.115 4.626 4.740 0.001 0.000 0.187 19 N C 1.016 176.712 175.510 0.311 0.000 1.107 19 N CA 1.335 54.535 53.050 0.251 0.000 0.918 19 N CB -1.278 37.333 38.487 0.207 0.000 0.966 19 N HN 0.784 nan 8.380 nan 0.000 0.448 20 H N -0.971 118.195 119.070 0.160 0.000 2.457 20 H HA 0.004 4.561 4.556 0.001 0.000 0.297 20 H C 0.061 175.464 175.328 0.125 0.000 1.092 20 H CA 0.581 56.700 56.048 0.119 0.000 1.309 20 H CB 0.295 30.116 29.762 0.097 0.000 1.382 20 H HN 0.308 nan 8.280 nan 0.000 0.535 21 Q N 0.703 120.684 119.800 0.302 0.000 2.400 21 Q HA 0.122 4.463 4.340 0.001 0.000 0.255 21 Q C 0.707 176.894 176.000 0.313 0.000 1.008 21 Q CA -0.118 55.838 55.803 0.254 0.000 0.841 21 Q CB 1.786 30.643 28.738 0.198 0.000 1.220 21 Q HN 0.122 nan 8.270 nan 0.000 0.474 22 K N 0.919 121.436 120.400 0.194 0.000 2.211 22 K HA 0.018 4.338 4.320 0.001 0.000 0.203 22 K C 0.136 176.819 176.600 0.139 0.000 1.050 22 K CA 0.650 57.018 56.287 0.135 0.000 0.945 22 K CB 0.402 32.952 32.500 0.084 0.000 0.732 22 K HN 0.461 nan 8.250 nan 0.000 0.451 23 S N -0.645 115.169 115.700 0.190 0.000 2.537 23 S HA 0.471 4.942 4.470 0.001 0.000 0.270 23 S C -1.680 172.999 174.600 0.132 0.000 1.142 23 S CA -0.916 57.388 58.200 0.173 0.000 0.870 23 S CB 1.934 65.189 63.200 0.091 0.000 1.112 23 S HN -0.114 nan 8.310 nan 0.000 0.466 24 V N 3.958 123.899 119.914 0.045 0.000 2.709 24 V HA 0.483 4.603 4.120 0.001 0.000 0.308 24 V C -0.070 175.801 176.094 -0.371 0.000 1.062 24 V CA -0.952 61.180 62.300 -0.280 0.000 0.901 24 V CB 1.873 33.277 31.823 -0.698 0.000 1.003 24 V HN 0.949 nan 8.190 nan 0.000 0.425 25 N N 3.040 121.572 118.700 -0.281 0.000 2.807 25 N HA 0.222 4.962 4.740 0.001 0.000 0.259 25 N C 0.520 175.863 175.510 -0.278 0.000 1.149 25 N CA -0.218 52.716 53.050 -0.194 0.000 1.042 25 N CB 0.139 38.550 38.487 -0.127 0.000 1.367 25 N HN 0.600 nan 8.380 nan 0.000 0.516 26 F N 1.136 121.098 119.950 0.020 0.000 2.269 26 F HA -0.088 4.439 4.527 0.001 0.000 0.301 26 F C 2.254 178.022 175.800 -0.054 0.000 1.082 26 F CA 0.575 58.598 58.000 0.038 0.000 1.360 26 F CB -0.020 39.026 39.000 0.076 0.000 1.041 26 F HN 0.459 nan 8.300 nan 0.000 0.512 27 E N 0.459 120.718 120.200 0.098 0.000 2.072 27 E HA -0.135 4.216 4.350 0.001 0.000 0.191 27 E C 2.322 178.868 176.600 -0.091 0.000 0.985 27 E CA 1.248 57.658 56.400 0.017 0.000 0.801 27 E CB -0.423 29.288 29.700 0.019 0.000 0.750 27 E HN 0.252 nan 8.360 nan 0.000 0.452 28 A N 0.482 123.176 122.820 -0.209 0.000 1.930 28 A HA -0.034 4.286 4.320 0.001 0.000 0.217 28 A C 2.348 179.558 177.584 -0.623 0.000 1.175 28 A CA 1.753 53.572 52.037 -0.363 0.000 0.627 28 A CB -0.798 17.976 19.000 -0.375 0.000 0.815 28 A HN 0.315 nan 8.150 nan 0.000 0.443 29 A N 0.061 122.423 122.820 -0.763 0.000 1.877 29 A HA -0.180 4.140 4.320 0.001 0.000 0.216 29 A C 2.088 179.582 177.584 -0.150 0.000 1.186 29 A CA 2.382 54.090 52.037 -0.549 0.000 0.620 29 A CB -0.439 18.307 19.000 -0.423 0.000 0.822 29 A HN 0.461 nan 8.150 nan 0.000 0.443 30 K N 0.106 120.473 120.400 -0.055 0.000 2.026 30 K HA -0.123 4.197 4.320 0.001 0.000 0.208 30 K C 2.017 178.614 176.600 -0.004 0.000 1.048 30 K CA 2.042 58.340 56.287 0.017 0.000 0.929 30 K CB -0.293 32.231 32.500 0.040 0.000 0.713 30 K HN 0.388 nan 8.250 nan 0.000 0.439 31 K N 0.127 120.504 120.400 -0.037 0.000 2.103 31 K HA -0.146 4.174 4.320 0.001 0.000 0.207 31 K C 0.749 177.346 176.600 -0.006 0.000 1.048 31 K CA 1.885 58.158 56.287 -0.022 0.000 0.930 31 K CB -0.049 32.428 32.500 -0.038 0.000 0.716 31 K HN 0.180 nan 8.250 nan 0.000 0.444 32 D N -1.371 119.024 120.400 -0.009 0.000 2.328 32 D HA 0.086 4.727 4.640 0.001 0.000 0.226 32 D C 0.755 177.087 176.300 0.053 0.000 1.066 32 D CA 0.888 54.910 54.000 0.037 0.000 0.861 32 D CB 0.783 41.643 40.800 0.101 0.000 0.912 32 D HN 0.484 nan 8.370 nan 0.000 0.521 33 G N -0.057 108.771 108.800 0.046 0.000 2.179 33 G HA2 -0.184 3.777 3.960 0.001 0.000 0.220 33 G HA3 -0.184 3.777 3.960 0.001 0.000 0.220 33 G C 0.573 175.513 174.900 0.068 0.000 0.990 33 G CA -0.002 45.135 45.100 0.061 0.000 0.646 33 G HN 0.560 nan 8.290 nan 0.000 0.517 34 A N -0.052 122.803 122.820 0.058 0.000 2.477 34 A HA 0.637 4.958 4.320 0.001 0.000 0.246 34 A C 1.115 178.741 177.584 0.070 0.000 1.078 34 A CA 0.872 52.926 52.037 0.028 0.000 0.770 34 A CB 0.408 19.422 19.000 0.024 0.000 1.011 34 A HN 0.276 nan 8.150 nan 0.000 0.494 35 Q N 0.207 120.048 119.800 0.068 0.000 2.179 35 Q HA 0.238 4.579 4.340 0.001 0.000 0.244 35 Q C -0.784 175.353 176.000 0.227 0.000 0.808 35 Q CA 0.478 56.375 55.803 0.156 0.000 0.955 35 Q CB 0.598 29.457 28.738 0.201 0.000 1.141 35 Q HN 0.824 nan 8.270 nan 0.000 0.485 36 F N -2.135 117.864 119.950 0.083 0.000 2.631 36 F HA 0.797 5.324 4.527 0.001 0.000 0.308 36 F C -1.161 174.620 175.800 -0.032 0.000 1.097 36 F CA -1.536 56.474 58.000 0.016 0.000 0.952 36 F CB 1.365 40.366 39.000 0.002 0.000 1.307 36 F HN -0.308 nan 8.300 nan 0.000 0.450 37 V N 3.167 123.070 119.914 -0.019 0.000 2.851 37 V HA 0.646 4.767 4.120 0.001 0.000 0.307 37 V C -1.522 174.540 176.094 -0.053 0.000 1.129 37 V CA -0.749 61.345 62.300 -0.343 0.000 0.932 37 V CB 2.220 33.556 31.823 -0.812 0.000 1.024 37 V HN 0.891 nan 8.190 nan 0.000 0.426 38 M N 7.034 126.640 119.600 0.010 0.000 2.300 38 M HA 0.636 5.116 4.480 0.001 0.000 0.348 38 M C -0.680 175.761 176.300 0.236 0.000 1.151 38 M CA 0.192 55.613 55.300 0.203 0.000 1.046 38 M CB 1.547 34.299 32.600 0.255 0.000 1.647 38 M HN 0.430 nan 8.290 nan 0.000 0.451 39 I N 2.025 122.789 120.570 0.324 0.000 2.465 39 I HA 0.375 4.545 4.170 0.001 0.000 0.291 39 I C -0.151 176.020 176.117 0.091 0.000 1.014 39 I CA -1.014 60.430 61.300 0.239 0.000 1.093 39 I CB 1.852 39.998 38.000 0.242 0.000 1.267 39 I HN 0.590 nan 8.210 nan 0.000 0.431 40 K N 4.417 124.604 120.400 -0.354 0.000 2.416 40 K HA 0.321 4.641 4.320 0.001 0.000 0.283 40 K C 0.464 177.013 176.600 -0.086 0.000 1.037 40 K CA 0.243 55.998 56.287 -0.887 0.000 0.995 40 K CB 1.050 33.100 32.500 -0.750 0.000 0.938 40 K HN 0.845 nan 8.250 nan 0.000 0.475 41 A N 3.417 126.144 122.820 -0.155 0.000 1.970 41 A HA 0.125 4.446 4.320 0.001 0.000 0.204 41 A C 0.324 177.809 177.584 -0.165 0.000 1.325 41 A CA 1.089 52.915 52.037 -0.353 0.000 0.767 41 A CB 0.110 18.776 19.000 -0.557 0.000 0.949 41 A HN 0.799 nan 8.150 nan 0.000 0.481 42 T N -2.543 112.021 114.554 0.017 0.000 2.843 42 T HA 0.634 4.985 4.350 0.001 0.000 0.302 42 T C -1.152 173.671 174.700 0.205 0.000 1.232 42 T CA -0.578 61.622 62.100 0.166 0.000 1.009 42 T CB 2.099 71.019 68.868 0.086 0.000 1.254 42 T HN 0.323 nan 8.240 nan 0.000 0.504 43 E N -0.193 120.250 120.200 0.405 0.000 2.321 43 E HA 0.515 4.865 4.350 0.001 0.000 0.278 43 E C 0.596 177.434 176.600 0.397 0.000 0.902 43 E CA -0.055 56.450 56.400 0.175 0.000 0.758 43 E CB 1.243 30.971 29.700 0.047 0.000 1.213 43 E HN 1.362 nan 8.360 nan 0.000 0.426 44 G N 2.414 111.413 108.800 0.332 0.000 2.566 44 G HA2 -0.400 3.561 3.960 0.001 0.000 0.280 44 G HA3 -0.400 3.561 3.960 0.001 0.000 0.280 44 G C 0.791 175.966 174.900 0.458 0.000 1.225 44 G CA 0.796 46.132 45.100 0.393 0.000 0.966 44 G HN 0.914 nan 8.290 nan 0.000 0.560 45 T N -3.722 110.930 114.554 0.163 0.000 3.014 45 T HA 0.363 4.714 4.350 0.001 0.000 0.250 45 T C 1.807 176.028 174.700 -0.799 0.000 1.060 45 T CA 2.041 64.051 62.100 -0.150 0.000 1.040 45 T CB 0.125 68.954 68.868 -0.064 0.000 0.971 45 T HN 1.931 nan 8.240 nan 0.000 0.497 46 T N -2.643 111.662 114.554 -0.415 0.000 3.092 46 T HA 0.273 4.623 4.350 0.001 0.000 0.273 46 T C -0.174 174.622 174.700 0.159 0.000 0.898 46 T CA -0.572 61.315 62.100 -0.356 0.000 0.868 46 T CB -0.547 68.246 68.868 -0.126 0.000 1.228 46 T HN 0.315 nan 8.240 nan 0.000 0.555 47 Y N 3.301 123.754 120.300 0.255 0.000 2.365 47 Y HA 0.575 5.125 4.550 0.001 0.000 0.340 47 Y C -0.219 175.906 175.900 0.375 0.000 1.016 47 Y CA -0.777 57.488 58.100 0.275 0.000 1.196 47 Y CB 0.665 39.230 38.460 0.175 0.000 1.167 47 Y HN 0.003 nan 8.280 nan 0.000 0.509 48 K N 5.353 125.660 120.400 -0.155 0.000 2.206 48 K HA 0.133 4.453 4.320 0.001 0.000 0.264 48 K C -1.039 175.318 176.600 -0.404 0.000 0.967 48 K CA -0.976 55.220 56.287 -0.152 0.000 0.844 48 K CB 1.133 33.576 32.500 -0.095 0.000 1.099 48 K HN 0.649 nan 8.250 nan 0.000 0.441 49 D N 2.546 122.901 120.400 -0.074 0.000 2.358 49 D HA -0.031 4.610 4.640 0.001 0.000 0.258 49 D C 0.699 177.014 176.300 0.025 0.000 1.223 49 D CA 0.184 54.217 54.000 0.056 0.000 0.886 49 D CB 1.134 42.055 40.800 0.201 0.000 1.120 49 D HN 0.649 nan 8.370 nan 0.000 0.482 50 T N 0.329 114.866 114.554 -0.027 0.000 3.118 50 T HA -0.013 4.337 4.350 0.001 0.000 0.260 50 T C 1.620 176.330 174.700 0.017 0.000 1.139 50 T CA 0.118 62.210 62.100 -0.013 0.000 1.085 50 T CB 0.112 68.952 68.868 -0.045 0.000 0.934 50 T HN 0.215 nan 8.240 nan 0.000 0.518 51 V N 0.302 120.231 119.914 0.025 0.000 3.608 51 V HA 0.178 4.299 4.120 0.001 0.000 0.269 51 V C 1.810 177.859 176.094 -0.074 0.000 1.245 51 V CA 0.081 62.320 62.300 -0.101 0.000 1.138 51 V CB -1.117 30.588 31.823 -0.196 0.000 0.841 51 V HN 0.467 nan 8.190 nan 0.000 0.451 52 F N 2.591 122.528 119.950 -0.021 0.000 2.065 52 F HA -0.246 4.282 4.527 0.001 0.000 0.298 52 F C 2.278 178.117 175.800 0.065 0.000 1.112 52 F CA 2.181 60.217 58.000 0.060 0.000 1.212 52 F CB -0.296 38.712 39.000 0.014 0.000 0.975 52 F HN 0.189 nan 8.300 nan 0.000 0.476 53 N N -0.041 118.679 118.700 0.033 0.000 2.104 53 N HA -0.207 4.534 4.740 0.001 0.000 0.190 53 N C 2.198 177.640 175.510 -0.113 0.000 1.024 53 N CA 1.495 54.495 53.050 -0.082 0.000 0.853 53 N CB -0.854 37.657 38.487 0.041 0.000 1.008 53 N HN 0.384 nan 8.380 nan 0.000 0.424 54 S N 0.170 115.817 115.700 -0.087 0.000 2.356 54 S HA -0.134 4.337 4.470 0.001 0.000 0.223 54 S C 1.710 176.310 174.600 0.000 0.000 1.032 54 S CA 1.218 59.380 58.200 -0.063 0.000 1.005 54 S CB -0.268 62.870 63.200 -0.103 0.000 0.867 54 S HN 0.470 nan 8.310 nan 0.000 0.449 55 H N -2.099 116.972 119.070 0.002 0.000 2.357 55 H HA -0.054 4.502 4.556 0.001 0.000 0.301 55 H C 1.954 177.121 175.328 -0.268 0.000 1.082 55 H CA 1.697 57.781 56.048 0.059 0.000 1.342 55 H CB -0.151 29.689 29.762 0.129 0.000 1.389 55 H HN 0.496 nan 8.280 nan 0.000 0.511 56 Y N 1.078 121.145 120.300 -0.389 0.000 2.242 56 Y HA -0.230 4.321 4.550 0.001 0.000 0.291 56 Y C 2.520 178.195 175.900 -0.374 0.000 1.137 56 Y CA 1.585 59.385 58.100 -0.500 0.000 1.181 56 Y CB -0.097 37.891 38.460 -0.786 0.000 0.989 56 Y HN 0.078 nan 8.280 nan 0.000 0.527 57 T N -0.775 113.714 114.554 -0.108 0.000 2.737 57 T HA -0.140 4.211 4.350 0.001 0.000 0.265 57 T C 2.051 176.621 174.700 -0.218 0.000 1.038 57 T CA 1.375 63.408 62.100 -0.110 0.000 1.144 57 T CB -1.008 67.832 68.868 -0.048 0.000 0.866 57 T HN 0.572 nan 8.240 nan 0.000 0.434 58 G N 1.269 109.915 108.800 -0.256 0.000 2.476 58 G HA2 -0.133 3.827 3.960 0.001 0.000 0.218 58 G HA3 -0.133 3.827 3.960 0.001 0.000 0.218 58 G C 1.840 176.223 174.900 -0.862 0.000 1.164 58 G CA 1.047 45.936 45.100 -0.352 0.000 0.768 58 G HN 0.583 nan 8.290 nan 0.000 0.560 59 A N 0.091 122.079 122.820 -1.386 0.000 1.902 59 A HA -0.020 4.301 4.320 0.001 0.000 0.217 59 A C 2.545 179.821 177.584 -0.513 0.000 1.181 59 A CA 2.503 53.894 52.037 -1.077 0.000 0.623 59 A CB -0.945 17.534 19.000 -0.869 0.000 0.818 59 A HN 0.317 nan 8.150 nan 0.000 0.443 60 T N 0.040 114.326 114.554 -0.446 0.000 2.708 60 T HA -0.134 4.217 4.350 0.001 0.000 0.266 60 T C 1.933 176.528 174.700 -0.175 0.000 1.037 60 T CA 1.767 63.700 62.100 -0.278 0.000 1.146 60 T CB -0.217 68.522 68.868 -0.215 0.000 0.865 60 T HN 0.553 nan 8.240 nan 0.000 0.435 61 K N 1.220 121.525 120.400 -0.158 0.000 2.097 61 K HA 0.050 4.370 4.320 0.001 0.000 0.206 61 K C 2.390 178.954 176.600 -0.060 0.000 1.049 61 K CA 1.188 57.425 56.287 -0.085 0.000 0.933 61 K CB -0.190 32.276 32.500 -0.056 0.000 0.717 61 K HN 0.271 nan 8.250 nan 0.000 0.442 62 A N 0.312 123.090 122.820 -0.071 0.000 2.206 62 A HA 0.148 4.469 4.320 0.001 0.000 0.211 62 A C 1.354 178.930 177.584 -0.012 0.000 1.158 62 A CA 0.858 52.892 52.037 -0.006 0.000 0.761 62 A CB -0.362 18.687 19.000 0.082 0.000 0.801 62 A HN 0.419 nan 8.150 nan 0.000 0.473 63 G N -1.189 107.580 108.800 -0.051 0.000 2.149 63 G HA2 -0.201 3.759 3.960 0.001 0.000 0.235 63 G HA3 -0.201 3.759 3.960 0.001 0.000 0.235 63 G C -0.023 174.864 174.900 -0.022 0.000 1.018 63 G CA 0.307 45.385 45.100 -0.037 0.000 0.728 63 G HN 0.440 nan 8.290 nan 0.000 0.508 64 L N -0.043 121.156 121.223 -0.040 0.000 2.399 64 L HA 0.573 4.914 4.340 0.001 0.000 0.266 64 L C 1.400 178.245 176.870 -0.043 0.000 1.114 64 L CA -1.107 53.730 54.840 -0.005 0.000 0.804 64 L CB 0.889 42.961 42.059 0.023 0.000 1.146 64 L HN 0.050 nan 8.230 nan 0.000 0.451 65 L N 3.419 124.655 121.223 0.022 0.000 2.461 65 L HA 0.337 4.678 4.340 0.001 0.000 0.272 65 L C 0.166 177.030 176.870 -0.010 0.000 1.197 65 L CA -0.121 54.728 54.840 0.015 0.000 0.836 65 L CB 0.150 42.252 42.059 0.072 0.000 1.105 65 L HN 0.677 nan 8.230 nan 0.000 0.477 66 R N 1.887 122.344 120.500 -0.073 0.000 2.710 66 R HA 0.857 5.197 4.340 0.001 0.000 0.270 66 R C -0.991 175.325 176.300 0.028 0.000 1.021 66 R CA -0.706 55.324 56.100 -0.116 0.000 0.889 66 R CB 1.584 31.616 30.300 -0.448 0.000 1.243 66 R HN 0.652 nan 8.270 nan 0.000 0.464 67 G N -0.669 108.238 108.800 0.179 0.000 2.660 67 G HA2 0.607 4.567 3.960 0.001 0.000 0.290 67 G HA3 0.607 4.567 3.960 0.001 0.000 0.290 67 G C -1.308 173.904 174.900 0.521 0.000 1.432 67 G CA -0.350 44.983 45.100 0.389 0.000 0.807 67 G HN 0.684 nan 8.290 nan 0.000 0.485 68 G N -1.513 107.655 108.800 0.612 0.000 2.491 68 G HA2 0.736 4.696 3.960 0.001 0.000 0.327 68 G HA3 0.736 4.696 3.960 0.001 0.000 0.327 68 G C -1.145 174.204 174.900 0.750 0.000 1.189 68 G CA -0.600 44.910 45.100 0.683 0.000 0.956 68 G HN 1.374 nan 8.290 nan 0.000 0.491 69 Y N -1.100 119.494 120.300 0.490 0.000 2.524 69 Y HA 0.732 5.282 4.550 0.001 0.000 0.347 69 Y C -1.082 174.752 175.900 -0.110 0.000 1.005 69 Y CA -1.753 56.431 58.100 0.140 0.000 1.025 69 Y CB 1.525 40.002 38.460 0.027 0.000 1.275 69 Y HN 0.718 nan 8.280 nan 0.000 0.460 70 H N 3.547 122.369 119.070 -0.413 0.000 2.505 70 H HA 0.416 4.972 4.556 0.001 0.000 0.338 70 H C -1.933 173.360 175.328 -0.058 0.000 1.057 70 H CA -1.372 54.443 56.048 -0.388 0.000 1.202 70 H CB 1.029 30.307 29.762 -0.806 0.000 1.466 70 H HN 0.742 nan 8.280 nan 0.000 0.499 71 F N 5.021 124.650 119.950 -0.534 0.000 2.434 71 F HA 0.445 4.973 4.527 0.001 0.000 0.358 71 F C 0.197 175.678 175.800 -0.532 0.000 1.136 71 F CA -0.502 57.281 58.000 -0.362 0.000 1.157 71 F CB -0.203 38.704 39.000 -0.156 0.000 1.167 71 F HN 0.780 nan 8.300 nan 0.000 0.539 72 A N 6.998 129.387 122.820 -0.718 0.000 2.511 72 A HA 0.309 4.629 4.320 0.001 0.000 0.242 72 A C 0.192 177.499 177.584 -0.461 0.000 1.069 72 A CA -0.206 51.583 52.037 -0.414 0.000 0.763 72 A CB 0.154 18.785 19.000 -0.616 0.000 1.001 72 A HN 0.863 nan 8.150 nan 0.000 0.498 73 R N 3.118 123.506 120.500 -0.187 0.000 2.494 73 R HA 0.238 4.579 4.340 0.001 0.000 0.284 73 R C -2.449 173.622 176.300 -0.381 0.000 1.525 73 R CA -1.406 54.569 56.100 -0.207 0.000 1.460 73 R CB 1.266 31.689 30.300 0.205 0.000 1.134 73 R HN 0.449 nan 8.270 nan 0.000 0.592 74 P HA -0.134 nan 4.420 nan 0.000 0.226 74 P C 0.388 177.492 177.300 -0.326 0.000 1.153 74 P CA 0.989 63.364 63.100 -1.207 0.000 0.777 74 P CB 0.233 30.839 31.700 -1.823 0.000 0.794 75 D N -1.573 118.791 120.400 -0.060 0.000 2.349 75 D HA -0.071 4.570 4.640 0.001 0.000 0.224 75 D C 1.209 177.592 176.300 0.138 0.000 1.029 75 D CA 0.717 54.788 54.000 0.118 0.000 0.879 75 D CB -0.298 40.632 40.800 0.216 0.000 0.906 75 D HN 0.070 nan 8.370 nan 0.000 0.528 76 K N -0.209 120.281 120.400 0.149 0.000 2.360 76 K HA 0.185 4.505 4.320 0.001 0.000 0.196 76 K C 0.543 177.256 176.600 0.188 0.000 1.049 76 K CA 0.212 56.595 56.287 0.160 0.000 1.049 76 K CB 1.037 33.628 32.500 0.153 0.000 0.881 76 K HN 0.325 nan 8.250 nan 0.000 0.542 77 S N -0.751 115.116 115.700 0.278 0.000 2.663 77 S HA 0.157 4.628 4.470 0.001 0.000 0.264 77 S C -0.430 174.432 174.600 0.438 0.000 1.112 77 S CA -0.638 57.730 58.200 0.281 0.000 0.823 77 S CB 0.736 64.075 63.200 0.233 0.000 1.111 77 S HN 0.119 nan 8.310 nan 0.000 0.476 78 T N -0.696 114.012 114.554 0.257 0.000 2.802 78 T HA 0.499 4.850 4.350 0.001 0.000 0.305 78 T C 1.668 176.241 174.700 -0.212 0.000 1.053 78 T CA 0.108 62.274 62.100 0.110 0.000 1.058 78 T CB 0.007 68.878 68.868 0.005 0.000 0.988 78 T HN 1.473 nan 8.240 nan 0.000 0.539 79 G N 0.171 108.328 108.800 -1.072 0.000 2.422 79 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 79 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 79 G C 1.831 176.397 174.900 -0.556 0.000 1.146 79 G CA 0.929 45.063 45.100 -1.610 0.000 0.769 79 G HN 0.869 nan 8.290 nan 0.000 0.547 80 S N 0.244 115.748 115.700 -0.326 0.000 2.368 80 S HA -0.144 4.327 4.470 0.001 0.000 0.225 80 S C 2.426 176.952 174.600 -0.125 0.000 1.030 80 S CA 2.346 60.435 58.200 -0.185 0.000 0.999 80 S CB -0.749 62.393 63.200 -0.096 0.000 0.844 80 S HN 0.304 nan 8.310 nan 0.000 0.459 81 T N 1.951 116.471 114.554 -0.058 0.000 2.746 81 T HA -0.102 4.249 4.350 0.001 0.000 0.267 81 T C 1.998 176.746 174.700 0.080 0.000 1.039 81 T CA 1.679 63.792 62.100 0.022 0.000 1.142 81 T CB -0.378 68.524 68.868 0.057 0.000 0.866 81 T HN 0.552 nan 8.240 nan 0.000 0.444 82 Q N 0.230 120.097 119.800 0.112 0.000 2.119 82 Q HA 0.044 4.384 4.340 0.001 0.000 0.201 82 Q C 2.745 178.768 176.000 0.038 0.000 0.972 82 Q CA 1.177 57.112 55.803 0.221 0.000 0.847 82 Q CB -0.264 28.750 28.738 0.460 0.000 0.903 82 Q HN 0.550 nan 8.270 nan 0.000 0.433 83 A N 1.589 124.206 122.820 -0.339 0.000 1.883 83 A HA -0.247 4.074 4.320 0.001 0.000 0.217 83 A C 1.911 179.404 177.584 -0.152 0.000 1.186 83 A CA 1.628 53.260 52.037 -0.675 0.000 0.624 83 A CB -0.345 18.051 19.000 -1.007 0.000 0.822 83 A HN 0.191 nan 8.150 nan 0.000 0.444 84 K N -1.612 118.737 120.400 -0.085 0.000 2.063 84 K HA -0.165 4.156 4.320 0.001 0.000 0.208 84 K C 1.805 178.459 176.600 0.090 0.000 1.048 84 K CA 1.679 57.957 56.287 -0.014 0.000 0.928 84 K CB -0.374 32.129 32.500 0.006 0.000 0.713 84 K HN 0.497 nan 8.250 nan 0.000 0.442 85 F N 1.153 121.112 119.950 0.016 0.000 2.102 85 F HA -0.200 4.327 4.527 0.001 0.000 0.298 85 F C 2.008 177.890 175.800 0.137 0.000 1.105 85 F CA 1.009 59.056 58.000 0.078 0.000 1.239 85 F CB -0.608 38.474 39.000 0.137 0.000 0.991 85 F HN -0.033 nan 8.300 nan 0.000 0.474 86 F N 0.916 120.794 119.950 -0.119 0.000 2.126 86 F HA -0.200 4.327 4.527 0.001 0.000 0.299 86 F C 1.972 177.696 175.800 -0.126 0.000 1.096 86 F CA 1.728 59.645 58.000 -0.138 0.000 1.255 86 F CB -0.980 38.051 39.000 0.051 0.000 0.997 86 F HN 0.014 nan 8.300 nan 0.000 0.479 87 L N 0.011 121.122 121.223 -0.187 0.000 2.131 87 L HA -0.194 4.147 4.340 0.001 0.000 0.210 87 L C 2.269 178.978 176.870 -0.269 0.000 1.092 87 L CA 1.310 55.962 54.840 -0.313 0.000 0.759 87 L CB -0.557 41.356 42.059 -0.243 0.000 0.903 87 L HN 0.039 nan 8.230 nan 0.000 0.435 88 K N -0.282 119.997 120.400 -0.201 0.000 2.459 88 K HA 0.060 4.380 4.320 0.001 0.000 0.193 88 K C 0.318 176.785 176.600 -0.222 0.000 1.030 88 K CA 0.359 56.547 56.287 -0.166 0.000 1.026 88 K CB 0.186 32.645 32.500 -0.070 0.000 0.809 88 K HN 0.314 nan 8.250 nan 0.000 0.504 89 N N -0.325 118.173 118.700 -0.337 0.000 2.536 89 N HA 0.082 4.823 4.740 0.001 0.000 0.286 89 N C 0.204 175.352 175.510 -0.603 0.000 1.577 89 N CA 0.372 53.174 53.050 -0.412 0.000 0.883 89 N CB 1.866 40.052 38.487 -0.502 0.000 1.390 89 N HN 0.283 nan 8.380 nan 0.000 0.491 90 G N -0.231 108.239 108.800 -0.550 0.000 2.336 90 G HA2 -0.202 3.759 3.960 0.001 0.000 0.194 90 G HA3 -0.202 3.759 3.960 0.001 0.000 0.194 90 G C 0.903 175.535 174.900 -0.447 0.000 0.999 90 G CA -0.101 44.595 45.100 -0.675 0.000 0.669 90 G HN 0.379 nan 8.290 nan 0.000 0.482 91 G N 0.980 109.307 108.800 -0.788 0.000 3.026 91 G HA2 0.490 4.451 3.960 0.001 0.000 0.208 91 G HA3 0.490 4.451 3.960 0.001 0.000 0.208 91 G C 1.018 175.668 174.900 -0.416 0.000 1.169 91 G CA 1.185 45.518 45.100 -1.277 0.000 0.788 91 G HN 1.144 nan 8.290 nan 0.000 0.533 92 G N -0.858 107.798 108.800 -0.240 0.000 2.667 92 G HA2 0.343 4.303 3.960 0.001 0.000 0.250 92 G HA3 0.343 4.303 3.960 0.001 0.000 0.250 92 G C -1.037 173.963 174.900 0.168 0.000 1.212 92 G CA -0.546 44.511 45.100 -0.072 0.000 0.874 92 G HN 0.289 nan 8.290 nan 0.000 0.561 93 W N 0.497 121.778 121.300 -0.031 0.000 3.217 93 W HA 0.578 5.238 4.660 0.000 0.000 0.323 93 W C -0.333 176.183 176.519 -0.005 0.000 1.216 93 W CA -0.501 56.871 57.345 0.045 0.000 1.194 93 W CB 1.792 31.317 29.460 0.107 0.000 1.397 93 W HN 0.928 nan 8.180 nan 0.000 0.537 94 S N 2.096 117.051 115.700 -1.243 0.000 2.607 94 S HA 0.347 4.818 4.470 0.001 0.000 0.273 94 S C -0.919 172.560 174.600 -1.868 0.000 1.148 94 S CA -0.762 56.567 58.200 -1.452 0.000 0.833 94 S CB 1.743 64.581 63.200 -0.603 0.000 1.130 94 S HN 0.534 nan 8.310 nan 0.000 0.470 95 D N 0.478 120.118 120.400 -1.267 0.000 2.801 95 D HA 0.132 4.772 4.640 0.001 0.000 0.232 95 D C 0.175 176.303 176.300 -0.287 0.000 1.128 95 D CA -0.383 53.296 54.000 -0.535 0.000 1.003 95 D CB -0.441 40.282 40.800 -0.128 0.000 1.110 95 D HN 0.623 nan 8.370 nan 0.000 0.477 96 D N -0.114 120.106 120.400 -0.301 0.000 2.368 96 D HA -0.058 4.583 4.640 0.001 0.000 0.218 96 D C 0.089 176.326 176.300 -0.104 0.000 1.112 96 D CA -0.587 53.307 54.000 -0.176 0.000 0.834 96 D CB -0.409 40.285 40.800 -0.177 0.000 0.953 96 D HN 0.065 nan 8.370 nan 0.000 0.505 97 N N 0.442 119.098 118.700 -0.074 0.000 2.753 97 N HA -0.187 4.554 4.740 0.001 0.000 0.251 97 N C 0.324 175.817 175.510 -0.028 0.000 1.097 97 N CA 0.547 53.581 53.050 -0.025 0.000 0.786 97 N CB -0.550 37.925 38.487 -0.020 0.000 1.137 97 N HN 0.350 nan 8.380 nan 0.000 0.566 98 R N -0.759 119.712 120.500 -0.048 0.000 2.517 98 R HA 0.190 4.531 4.340 0.001 0.000 0.265 98 R C -0.066 176.216 176.300 -0.029 0.000 0.921 98 R CA 0.348 56.418 56.100 -0.050 0.000 1.054 98 R CB 0.655 30.908 30.300 -0.079 0.000 1.340 98 R HN 0.063 nan 8.270 nan 0.000 0.551 99 T N 1.973 116.534 114.554 0.012 0.000 2.812 99 T HA 0.523 4.873 4.350 0.001 0.000 0.282 99 T C 0.169 175.059 174.700 0.316 0.000 0.990 99 T CA -0.489 61.674 62.100 0.105 0.000 0.960 99 T CB 2.061 70.922 68.868 -0.011 0.000 0.948 99 T HN -0.104 nan 8.240 nan 0.000 0.438 100 L N 4.686 126.091 121.223 0.304 0.000 2.418 100 L HA 0.398 4.739 4.340 0.001 0.000 0.265 100 L C -1.825 175.315 176.870 0.451 0.000 1.143 100 L CA -2.311 52.716 54.840 0.312 0.000 0.809 100 L CB 0.270 42.452 42.059 0.205 0.000 1.124 100 L HN 0.325 nan 8.230 nan 0.000 0.456 101 P HA 0.003 nan 4.420 nan 0.000 0.267 101 P C -0.034 177.431 177.300 0.275 0.000 1.200 101 P CA -0.173 63.041 63.100 0.190 0.000 0.772 101 P CB 0.347 32.056 31.700 0.015 0.000 0.855 102 G N 2.365 111.363 108.800 0.329 0.000 2.559 102 G HA2 0.277 4.237 3.960 0.001 0.000 0.235 102 G HA3 0.277 4.237 3.960 0.001 0.000 0.235 102 G C -0.426 174.605 174.900 0.218 0.000 1.266 102 G CA -0.421 44.915 45.100 0.393 0.000 0.847 102 G HN 0.571 nan 8.290 nan 0.000 0.583 103 M N 1.806 121.604 119.600 0.330 0.000 2.311 103 M HA 0.528 5.008 4.480 0.001 0.000 0.325 103 M C -1.111 175.169 176.300 -0.034 0.000 1.061 103 M CA -1.048 54.325 55.300 0.121 0.000 0.957 103 M CB 1.723 34.396 32.600 0.121 0.000 1.646 103 M HN 0.406 nan 8.290 nan 0.000 0.434 104 L N 5.316 126.472 121.223 -0.111 0.000 2.257 104 L HA 0.411 4.752 4.340 0.001 0.000 0.290 104 L C -0.863 175.858 176.870 -0.250 0.000 1.044 104 L CA 0.163 54.821 54.840 -0.302 0.000 0.810 104 L CB 0.855 42.634 42.059 -0.467 0.000 1.193 104 L HN 0.613 nan 8.230 nan 0.000 0.425 105 D N 5.568 125.798 120.400 -0.282 0.000 2.411 105 D HA 0.163 4.803 4.640 0.001 0.000 0.225 105 D C -0.896 175.071 176.300 -0.555 0.000 1.156 105 D CA -0.097 53.736 54.000 -0.279 0.000 0.874 105 D CB 0.553 41.202 40.800 -0.252 0.000 1.034 105 D HN 0.504 nan 8.370 nan 0.000 0.502 106 I N 3.831 124.081 120.570 -0.533 0.000 2.464 106 I HA 0.315 4.485 4.170 0.001 0.000 0.277 106 I C -0.857 174.496 176.117 -1.273 0.000 1.040 106 I CA -0.197 60.610 61.300 -0.820 0.000 1.153 106 I CB 0.615 38.280 38.000 -0.558 0.000 1.274 106 I HN 0.370 nan 8.210 nan 0.000 0.469 107 E N 4.206 123.569 120.200 -1.395 0.000 2.049 107 E HA 0.375 4.726 4.350 0.001 0.000 0.196 107 E C -1.249 174.745 176.600 -1.010 0.000 1.255 107 E CA -0.803 54.498 56.400 -1.832 0.000 0.906 107 E CB 0.035 29.108 29.700 -1.044 0.000 1.970 107 E HN 0.130 nan 8.360 nan 0.000 0.509 108 Y N 1.403 121.535 120.300 -0.279 0.000 2.810 108 Y HA 0.126 4.677 4.550 0.001 0.000 0.332 108 Y C 0.760 176.706 175.900 0.075 0.000 1.243 108 Y CA 0.187 58.343 58.100 0.092 0.000 1.537 108 Y CB -0.090 38.432 38.460 0.103 0.000 1.265 108 Y HN 0.374 nan 8.280 nan 0.000 0.572 109 N N 5.405 124.084 118.700 -0.036 0.000 2.416 109 N HA 0.086 4.826 4.740 0.001 0.000 0.265 109 N C -2.017 173.390 175.510 -0.171 0.000 1.195 109 N CA -1.748 51.099 53.050 -0.339 0.000 0.943 109 N CB 0.857 38.786 38.487 -0.930 0.000 1.115 109 N HN 0.300 nan 8.380 nan 0.000 0.481 110 P HA 0.094 nan 4.420 nan 0.000 0.245 110 P C -0.207 176.698 177.300 -0.658 0.000 1.206 110 P CA 0.784 63.534 63.100 -0.582 0.000 0.781 110 P CB 0.184 31.319 31.700 -0.941 0.000 0.994 111 Y N -1.562 118.745 120.300 0.012 0.000 2.512 111 Y HA 0.457 5.008 4.550 0.001 0.000 0.268 111 Y C 1.718 177.620 175.900 0.004 0.000 1.102 111 Y CA 0.138 58.246 58.100 0.014 0.000 1.261 111 Y CB -0.217 38.269 38.460 0.043 0.000 1.250 111 Y HN -0.111 nan 8.280 nan 0.000 0.506 112 G N -0.200 108.662 108.800 0.103 0.000 3.247 112 G HA2 0.615 4.576 3.960 0.001 0.000 0.199 112 G HA3 0.615 4.576 3.960 0.001 0.000 0.199 112 G C -0.878 174.006 174.900 -0.026 0.000 1.172 112 G CA -0.330 44.803 45.100 0.055 0.000 0.844 112 G HN 0.178 nan 8.290 nan 0.000 0.619 113 A N -0.113 122.693 122.820 -0.023 0.000 2.386 113 A HA 0.552 4.873 4.320 0.001 0.000 0.248 113 A C 1.018 178.545 177.584 -0.094 0.000 1.082 113 A CA 0.744 52.759 52.037 -0.036 0.000 0.789 113 A CB -0.124 18.873 19.000 -0.005 0.000 1.025 113 A HN 1.573 nan 8.150 nan 0.000 0.490 114 T N -0.924 113.590 114.554 -0.066 0.000 2.940 114 T HA 0.186 4.536 4.350 0.001 0.000 0.309 114 T C 0.733 175.388 174.700 -0.076 0.000 1.056 114 T CA 0.652 62.710 62.100 -0.070 0.000 1.137 114 T CB -0.766 68.084 68.868 -0.031 0.000 0.976 114 T HN 1.632 nan 8.240 nan 0.000 0.547 115 c N 3.104 121.661 118.600 -0.071 0.000 4.331 115 c HA -0.186 4.384 4.570 0.001 0.000 0.293 115 c C 0.807 175.009 174.090 0.186 0.000 1.436 115 c CA 0.818 57.160 56.329 0.020 0.000 1.993 115 c CB -3.504 38.933 42.510 -0.121 0.000 1.266 115 c HN 1.197 nan 8.230 nan 0.000 0.795 116 Y N -2.692 117.644 120.300 0.060 0.000 4.324 116 Y HA -0.223 4.328 4.550 0.001 0.000 0.224 116 Y C 1.442 177.346 175.900 0.008 0.000 1.113 116 Y CA 1.770 59.886 58.100 0.027 0.000 1.887 116 Y CB -1.784 36.654 38.460 -0.036 0.000 1.602 116 Y HN 1.599 nan 8.280 nan 0.000 0.654 117 G N -0.384 108.468 108.800 0.085 0.000 2.153 117 G HA2 -0.310 3.650 3.960 0.001 0.000 0.252 117 G HA3 -0.310 3.650 3.960 0.001 0.000 0.252 117 G C -0.007 174.925 174.900 0.054 0.000 0.994 117 G CA 0.330 45.463 45.100 0.054 0.000 0.698 117 G HN 0.488 nan 8.290 nan 0.000 0.521 118 L N 1.030 122.291 121.223 0.063 0.000 2.334 118 L HA 0.626 4.966 4.340 0.001 0.000 0.275 118 L C 1.329 178.211 176.870 0.021 0.000 1.036 118 L CA -0.374 54.497 54.840 0.052 0.000 0.807 118 L CB 1.678 43.775 42.059 0.063 0.000 1.231 118 L HN 0.380 nan 8.230 nan 0.000 0.438 119 S N -0.659 115.050 115.700 0.015 0.000 2.624 119 S HA 0.134 4.605 4.470 0.001 0.000 0.263 119 S C 1.054 175.679 174.600 0.041 0.000 1.287 119 S CA -0.352 57.831 58.200 -0.029 0.000 0.990 119 S CB 0.495 63.672 63.200 -0.039 0.000 0.950 119 S HN 0.663 nan 8.310 nan 0.000 0.561 120 H N 0.729 119.748 119.070 -0.085 0.000 2.319 120 H HA -0.120 4.437 4.556 0.001 0.000 0.297 120 H C 2.619 177.916 175.328 -0.052 0.000 1.097 120 H CA 1.595 57.575 56.048 -0.114 0.000 1.285 120 H CB -0.188 29.502 29.762 -0.120 0.000 1.368 120 H HN 0.818 nan 8.280 nan 0.000 0.495 121 S N 0.805 116.576 115.700 0.119 0.000 2.383 121 S HA -0.194 4.277 4.470 0.001 0.000 0.227 121 S C 1.978 176.652 174.600 0.123 0.000 1.026 121 S CA 1.151 59.413 58.200 0.103 0.000 0.981 121 S CB -0.181 63.063 63.200 0.074 0.000 0.818 121 S HN 0.451 nan 8.310 nan 0.000 0.472 122 Q N 0.023 119.889 119.800 0.111 0.000 2.119 122 Q HA 0.036 4.377 4.340 0.001 0.000 0.201 122 Q C 2.208 178.324 176.000 0.193 0.000 0.972 122 Q CA 1.576 57.466 55.803 0.145 0.000 0.847 122 Q CB -0.335 28.473 28.738 0.118 0.000 0.903 122 Q HN 0.565 nan 8.270 nan 0.000 0.433 123 M N 0.000 119.680 119.600 0.133 0.000 2.117 123 M HA -0.123 4.357 4.480 0.001 0.000 0.262 123 M C 1.870 178.284 176.300 0.190 0.000 1.065 123 M CA 1.381 56.755 55.300 0.123 0.000 1.114 123 M CB -0.224 32.368 32.600 -0.012 0.000 1.361 123 M HN 0.015 nan 8.290 nan 0.000 0.408 124 V N 0.494 120.501 119.914 0.155 0.000 2.332 124 V HA -0.263 3.858 4.120 0.001 0.000 0.248 124 V C 2.556 178.907 176.094 0.428 0.000 1.055 124 V CA 1.883 64.341 62.300 0.263 0.000 1.038 124 V CB -1.624 30.341 31.823 0.238 0.000 0.651 124 V HN 0.642 nan 8.190 nan 0.000 0.450 125 A N -1.471 121.567 122.820 0.363 0.000 1.930 125 A HA -0.254 4.066 4.320 0.001 0.000 0.217 125 A C 1.947 179.759 177.584 0.380 0.000 1.175 125 A CA 1.660 53.913 52.037 0.359 0.000 0.627 125 A CB -0.832 18.311 19.000 0.239 0.000 0.815 125 A HN 0.718 nan 8.150 nan 0.000 0.443 126 W N 0.615 122.033 121.300 0.197 0.000 2.355 126 W HA -0.178 4.483 4.660 0.001 0.000 0.309 126 W C 1.802 178.459 176.519 0.230 0.000 1.206 126 W CA 2.093 59.547 57.345 0.182 0.000 1.284 126 W CB -0.142 29.388 29.460 0.118 0.000 1.145 126 W HN 0.305 nan 8.180 nan 0.000 0.502 127 I N -0.706 120.235 120.570 0.619 0.000 2.252 127 I HA -0.354 3.816 4.170 0.001 0.000 0.245 127 I C 2.520 178.914 176.117 0.461 0.000 1.102 127 I CA 1.269 62.855 61.300 0.475 0.000 1.385 127 I CB -0.968 37.151 38.000 0.197 0.000 1.064 127 I HN 0.032 nan 8.210 nan 0.000 0.414 128 H N 0.913 120.335 119.070 0.586 0.000 2.353 128 H HA -0.189 4.367 4.556 0.001 0.000 0.298 128 H C 1.850 177.359 175.328 0.301 0.000 1.103 128 H CA 1.826 58.150 56.048 0.459 0.000 1.293 128 H CB -0.339 29.575 29.762 0.253 0.000 1.372 128 H HN 0.343 nan 8.280 nan 0.000 0.501 129 D N 0.041 120.614 120.400 0.288 0.000 2.117 129 D HA -0.137 4.504 4.640 0.001 0.000 0.197 129 D C 2.113 178.444 176.300 0.051 0.000 0.987 129 D CA 0.574 54.633 54.000 0.099 0.000 0.829 129 D CB -0.715 40.050 40.800 -0.058 0.000 0.961 129 D HN 0.202 nan 8.370 nan 0.000 0.460 130 F N 1.059 120.908 119.950 -0.167 0.000 2.069 130 F HA -0.212 4.316 4.527 0.001 0.000 0.298 130 F C 2.241 178.140 175.800 0.165 0.000 1.113 130 F CA 1.133 59.062 58.000 -0.119 0.000 1.214 130 F CB -0.329 38.536 39.000 -0.225 0.000 0.978 130 F HN -0.196 nan 8.300 nan 0.000 0.474 131 V N 0.667 120.936 119.914 0.592 0.000 2.427 131 V HA -0.276 3.844 4.120 0.001 0.000 0.248 131 V C 2.123 178.581 176.094 0.606 0.000 1.051 131 V CA 1.952 64.652 62.300 0.667 0.000 1.048 131 V CB -0.751 31.492 31.823 0.701 0.000 0.666 131 V HN 0.355 nan 8.190 nan 0.000 0.456 132 N N 0.188 119.189 118.700 0.500 0.000 2.142 132 N HA -0.171 4.570 4.740 0.001 0.000 0.186 132 N C 1.894 177.537 175.510 0.221 0.000 1.023 132 N CA 1.493 54.773 53.050 0.383 0.000 0.852 132 N CB -0.318 38.346 38.487 0.295 0.000 0.998 132 N HN 0.556 nan 8.380 nan 0.000 0.424 133 E N 0.402 120.682 120.200 0.133 0.000 2.058 133 E HA -0.197 4.154 4.350 0.001 0.000 0.194 133 E C 1.929 178.529 176.600 0.000 0.000 0.997 133 E CA 1.118 57.541 56.400 0.039 0.000 0.801 133 E CB -0.547 29.107 29.700 -0.078 0.000 0.746 133 E HN 0.451 nan 8.360 nan 0.000 0.450 134 Y N -0.009 120.245 120.300 -0.078 0.000 2.097 134 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 134 Y C 2.519 178.391 175.900 -0.046 0.000 1.152 134 Y CA 2.586 60.655 58.100 -0.052 0.000 1.136 134 Y CB -0.703 37.801 38.460 0.073 0.000 0.975 134 Y HN 0.360 nan 8.280 nan 0.000 0.498 135 H N -1.543 117.513 119.070 -0.023 0.000 2.319 135 H HA -0.225 4.332 4.556 0.001 0.000 0.299 135 H C 2.284 177.450 175.328 -0.270 0.000 1.092 135 H CA 2.400 58.230 56.048 -0.364 0.000 1.302 135 H CB -0.496 28.683 29.762 -0.972 0.000 1.373 135 H HN 0.457 nan 8.280 nan 0.000 0.497 136 H N -0.000 118.929 119.070 -0.234 0.000 2.353 136 H HA -0.010 4.546 4.556 0.001 0.000 0.300 136 H C 2.169 177.335 175.328 -0.269 0.000 1.090 136 H CA 1.922 57.837 56.048 -0.222 0.000 1.327 136 H CB -0.729 28.975 29.762 -0.096 0.000 1.383 136 H HN 0.468 nan 8.280 nan 0.000 0.508 137 A N -0.821 121.801 122.820 -0.329 0.000 1.930 137 A HA -0.095 4.226 4.320 0.001 0.000 0.217 137 A C 2.468 179.830 177.584 -0.371 0.000 1.175 137 A CA 2.298 54.092 52.037 -0.404 0.000 0.627 137 A CB -0.729 18.038 19.000 -0.388 0.000 0.815 137 A HN 0.660 nan 8.150 nan 0.000 0.443 138 T N -5.371 108.927 114.554 -0.427 0.000 2.971 138 T HA 0.238 4.588 4.350 0.001 0.000 0.252 138 T C 0.993 175.565 174.700 -0.213 0.000 1.022 138 T CA 1.422 63.348 62.100 -0.291 0.000 0.980 138 T CB 0.151 68.785 68.868 -0.390 0.000 1.044 138 T HN 1.714 nan 8.240 nan 0.000 0.501 139 S N 0.015 115.455 115.700 -0.433 0.000 2.319 139 S HA -0.153 4.318 4.470 0.001 0.000 0.253 139 S C 0.076 174.304 174.600 -0.620 0.000 1.235 139 S CA 0.184 58.066 58.200 -0.530 0.000 1.388 139 S CB -1.505 61.570 63.200 -0.209 0.000 1.723 139 S HN 0.671 nan 8.310 nan 0.000 0.611 140 R N 0.320 120.516 120.500 -0.507 0.000 2.664 140 R HA 0.555 4.896 4.340 0.001 0.000 0.286 140 R C -0.564 175.742 176.300 0.010 0.000 0.967 140 R CA -0.472 55.425 56.100 -0.337 0.000 0.933 140 R CB 0.504 30.445 30.300 -0.598 0.000 1.146 140 R HN 0.450 nan 8.270 nan 0.000 0.468 141 W N 4.010 125.490 121.300 0.300 0.000 2.216 141 W HA 0.221 4.881 4.660 0.000 0.000 0.326 141 W C -1.505 175.126 176.519 0.187 0.000 1.319 141 W CA -1.210 56.309 57.345 0.290 0.000 1.213 141 W CB 0.250 29.819 29.460 0.180 0.000 1.171 141 W HN 0.314 nan 8.180 nan 0.000 0.557 142 P HA 0.143 nan 4.420 nan 0.000 0.276 142 P C -0.435 176.966 177.300 0.168 0.000 1.244 142 P CA -0.246 62.880 63.100 0.043 0.000 0.801 142 P CB 0.811 32.398 31.700 -0.189 0.000 1.006 143 M N 1.132 120.793 119.600 0.102 0.000 2.243 143 M HA 0.284 4.765 4.480 0.001 0.000 0.341 143 M C 0.435 176.766 176.300 0.053 0.000 1.130 143 M CA 0.250 55.611 55.300 0.101 0.000 1.162 143 M CB 0.015 32.669 32.600 0.090 0.000 1.497 143 M HN 0.184 nan 8.290 nan 0.000 0.456 144 I N 2.230 122.802 120.570 0.003 0.000 2.355 144 I HA 0.244 4.414 4.170 0.001 0.000 0.288 144 I C -1.142 174.851 176.117 -0.206 0.000 0.999 144 I CA -0.641 60.592 61.300 -0.110 0.000 1.163 144 I CB 0.992 38.919 38.000 -0.123 0.000 1.316 144 I HN 0.566 nan 8.210 nan 0.000 0.454 145 Y N 7.051 127.170 120.300 -0.302 0.000 2.328 145 Y HA 0.593 5.143 4.550 0.001 0.000 0.337 145 Y C -0.074 175.610 175.900 -0.359 0.000 1.008 145 Y CA 0.185 58.095 58.100 -0.317 0.000 1.129 145 Y CB 1.390 39.669 38.460 -0.302 0.000 1.185 145 Y HN 0.582 nan 8.280 nan 0.000 0.476 146 T N 3.087 117.111 114.554 -0.884 0.000 2.693 146 T HA 0.437 4.787 4.350 0.001 0.000 0.304 146 T C -1.104 173.223 174.700 -0.621 0.000 1.471 146 T CA -0.255 61.431 62.100 -0.691 0.000 0.993 146 T CB 0.994 69.674 68.868 -0.313 0.000 1.554 146 T HN 0.739 nan 8.240 nan 0.000 0.496 147 T N -0.142 114.215 114.554 -0.329 0.000 2.925 147 T HA 0.734 5.084 4.350 0.001 0.000 0.285 147 T C 1.551 176.242 174.700 -0.015 0.000 1.021 147 T CA -0.010 61.990 62.100 -0.168 0.000 1.042 147 T CB 1.341 70.194 68.868 -0.026 0.000 1.037 147 T HN 0.788 nan 8.240 nan 0.000 0.481 148 A N 1.213 124.022 122.820 -0.018 0.000 1.908 148 A HA -0.088 4.233 4.320 0.001 0.000 0.218 148 A C 1.934 179.594 177.584 0.128 0.000 1.181 148 A CA 2.256 54.329 52.037 0.060 0.000 0.627 148 A CB -1.352 17.659 19.000 0.019 0.000 0.818 148 A HN 1.063 nan 8.150 nan 0.000 0.445 149 D N -2.001 118.466 120.400 0.112 0.000 2.104 149 D HA -0.234 4.406 4.640 0.001 0.000 0.194 149 D C 1.685 178.062 176.300 0.128 0.000 0.994 149 D CA 1.657 55.735 54.000 0.129 0.000 0.830 149 D CB -0.313 40.596 40.800 0.181 0.000 0.959 149 D HN 0.621 nan 8.370 nan 0.000 0.452 150 W N 0.178 121.435 121.300 -0.072 0.000 2.381 150 W HA -0.071 4.589 4.660 0.001 0.000 0.301 150 W C 2.149 178.616 176.519 -0.086 0.000 1.205 150 W CA 1.170 58.383 57.345 -0.220 0.000 1.285 150 W CB -0.486 28.614 29.460 -0.599 0.000 1.133 150 W HN 0.156 nan 8.180 nan 0.000 0.521 151 W N 1.373 122.744 121.300 0.119 0.000 2.342 151 W HA -0.286 4.374 4.660 0.001 0.000 0.297 151 W C 1.958 178.382 176.519 -0.158 0.000 1.213 151 W CA 1.987 59.356 57.345 0.040 0.000 1.251 151 W CB -0.858 28.661 29.460 0.099 0.000 1.136 151 W HN -0.004 nan 8.180 nan 0.000 0.526 152 N N 0.558 119.259 118.700 0.001 0.000 2.058 152 N HA -0.230 4.511 4.740 0.001 0.000 0.191 152 N C 2.046 177.370 175.510 -0.311 0.000 1.037 152 N CA 2.244 55.223 53.050 -0.118 0.000 0.848 152 N CB -0.695 37.782 38.487 -0.016 0.000 1.021 152 N HN 0.034 nan 8.380 nan 0.000 0.422 153 R N -0.738 119.574 120.500 -0.313 0.000 2.075 153 R HA 0.005 4.346 4.340 0.001 0.000 0.232 153 R C 1.396 177.413 176.300 -0.472 0.000 1.126 153 R CA 1.672 57.588 56.100 -0.307 0.000 0.963 153 R CB -0.440 29.706 30.300 -0.257 0.000 0.858 153 R HN 0.359 nan 8.270 nan 0.000 0.435 154 c N -0.781 117.302 118.600 -0.862 0.000 2.735 154 c HA 0.162 4.732 4.570 0.001 0.000 0.271 154 c C 2.134 175.712 174.090 -0.854 0.000 1.281 154 c CA 0.601 56.358 56.329 -0.953 0.000 1.719 154 c CB 0.294 41.702 42.510 -1.837 0.000 2.024 154 c HN 0.705 nan 8.230 nan 0.000 0.566 155 T N -3.236 110.696 114.554 -1.038 0.000 3.040 155 T HA 0.353 4.703 4.350 0.001 0.000 0.266 155 T C 1.301 175.447 174.700 -0.923 0.000 1.005 155 T CA 1.001 62.545 62.100 -0.926 0.000 0.906 155 T CB 0.086 68.239 68.868 -1.192 0.000 1.082 155 T HN 0.774 nan 8.240 nan 0.000 0.531 156 G N 2.408 110.469 108.800 -1.232 0.000 2.246 156 G HA2 -0.320 3.640 3.960 0.001 0.000 0.273 156 G HA3 -0.320 3.640 3.960 0.001 0.000 0.273 156 G C 0.251 174.972 174.900 -0.299 0.000 1.055 156 G CA 0.272 44.962 45.100 -0.683 0.000 0.851 156 G HN 0.982 nan 8.290 nan 0.000 0.500 157 N N -2.084 116.439 118.700 -0.294 0.000 2.725 157 N HA -0.070 4.671 4.740 0.001 0.000 0.251 157 N C 0.794 176.395 175.510 0.152 0.000 1.031 157 N CA 1.923 54.992 53.050 0.031 0.000 0.720 157 N CB -1.166 37.387 38.487 0.110 0.000 0.930 157 N HN 1.953 nan 8.380 nan 0.000 0.543 158 A N 0.574 123.400 122.820 0.009 0.000 2.540 158 A HA 0.229 4.549 4.320 0.001 0.000 0.239 158 A C 0.854 178.695 177.584 0.427 0.000 1.061 158 A CA 0.345 52.487 52.037 0.175 0.000 0.758 158 A CB 0.383 19.436 19.000 0.089 0.000 0.991 158 A HN 0.456 nan 8.150 nan 0.000 0.502 159 K N 0.439 120.964 120.400 0.207 0.000 2.362 159 K HA 0.597 4.917 4.320 0.001 0.000 0.245 159 K C 1.102 177.707 176.600 0.008 0.000 1.040 159 K CA 0.129 56.469 56.287 0.088 0.000 0.961 159 K CB 0.476 32.978 32.500 0.004 0.000 1.252 159 K HN 1.409 nan 8.250 nan 0.000 0.503 160 G N -0.084 108.603 108.800 -0.187 0.000 2.176 160 G HA2 -0.225 3.735 3.960 0.001 0.000 0.232 160 G HA3 -0.225 3.735 3.960 0.001 0.000 0.232 160 G C 0.353 174.862 174.900 -0.651 0.000 0.986 160 G CA -0.046 44.839 45.100 -0.358 0.000 0.643 160 G HN 0.471 nan 8.290 nan 0.000 0.522 161 F N 0.460 120.150 119.950 -0.434 0.000 2.724 161 F HA 0.360 4.887 4.527 0.001 0.000 0.306 161 F C 2.432 177.685 175.800 -0.912 0.000 1.100 161 F CA 0.694 58.346 58.000 -0.581 0.000 1.255 161 F CB 0.158 38.874 39.000 -0.474 0.000 1.072 161 F HN 0.170 nan 8.300 nan 0.000 0.589 162 G N 0.498 108.667 108.800 -1.053 0.000 2.443 162 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 162 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 162 G C 1.089 175.673 174.900 -0.528 0.000 1.131 162 G CA 1.181 45.501 45.100 -1.300 0.000 0.775 162 G HN 0.408 nan 8.290 nan 0.000 0.547 163 D N -0.539 119.622 120.400 -0.399 0.000 2.340 163 D HA 0.105 4.745 4.640 0.001 0.000 0.220 163 D C 1.706 177.843 176.300 -0.273 0.000 1.039 163 D CA 0.472 54.317 54.000 -0.259 0.000 0.866 163 D CB 0.164 40.829 40.800 -0.225 0.000 0.913 163 D HN 0.341 nan 8.370 nan 0.000 0.523 164 K N -0.912 119.260 120.400 -0.380 0.000 2.494 164 K HA 0.247 4.567 4.320 0.001 0.000 0.201 164 K C -0.103 176.371 176.600 -0.211 0.000 1.338 164 K CA 0.064 55.993 56.287 -0.597 0.000 0.935 164 K CB 0.655 32.337 32.500 -1.363 0.000 1.514 164 K HN -0.004 nan 8.250 nan 0.000 0.490 165 C N 4.163 123.448 119.300 -0.026 0.000 2.265 165 C HA 0.392 4.853 4.460 0.001 0.000 0.332 165 C C -2.451 172.768 174.990 0.381 0.000 1.248 165 C CA -1.773 57.399 59.018 0.257 0.000 1.727 165 C CB 0.273 28.216 27.740 0.339 0.000 2.348 165 C HN 0.219 nan 8.230 nan 0.000 0.519 166 P HA 0.088 nan 4.420 nan 0.000 0.264 166 P C -0.443 176.903 177.300 0.076 0.000 1.193 166 P CA -0.104 63.115 63.100 0.198 0.000 0.763 166 P CB 0.377 32.169 31.700 0.152 0.000 0.810 167 L N 5.669 126.808 121.223 -0.140 0.000 2.292 167 L HA 0.323 4.664 4.340 0.001 0.000 0.284 167 L C -0.853 175.870 176.870 -0.246 0.000 1.065 167 L CA -0.152 54.341 54.840 -0.578 0.000 0.806 167 L CB 1.007 42.283 42.059 -1.304 0.000 1.175 167 L HN 0.061 nan 8.230 nan 0.000 0.431 168 V N 6.716 126.496 119.914 -0.224 0.000 2.334 168 V HA 0.387 4.508 4.120 0.001 0.000 0.281 168 V C -0.465 175.521 176.094 -0.180 0.000 1.016 168 V CA -0.536 61.745 62.300 -0.031 0.000 0.832 168 V CB 1.183 33.089 31.823 0.137 0.000 0.999 168 V HN 0.628 nan 8.190 nan 0.000 0.439 169 L N 5.306 126.452 121.223 -0.127 0.000 2.305 169 L HA 0.864 5.205 4.340 0.001 0.000 0.284 169 L C 0.319 177.120 176.870 -0.115 0.000 1.013 169 L CA -0.354 54.342 54.840 -0.241 0.000 0.819 169 L CB 1.384 43.312 42.059 -0.218 0.000 1.227 169 L HN 0.675 nan 8.230 nan 0.000 0.417 170 A N 4.801 127.472 122.820 -0.249 0.000 2.276 170 A HA 0.849 5.169 4.320 0.001 0.000 0.300 170 A C -0.252 177.275 177.584 -0.096 0.000 1.235 170 A CA 0.218 52.192 52.037 -0.105 0.000 0.867 170 A CB 0.288 19.153 19.000 -0.225 0.000 1.137 170 A HN 1.358 nan 8.150 nan 0.000 0.527 171 A N 2.983 125.860 122.820 0.096 0.000 2.562 171 A HA 0.516 4.836 4.320 0.001 0.000 0.297 171 A C -1.497 176.327 177.584 0.399 0.000 1.100 171 A CA -0.567 51.526 52.037 0.094 0.000 0.914 171 A CB 0.189 19.227 19.000 0.063 0.000 1.490 171 A HN 0.630 nan 8.150 nan 0.000 0.391 172 Y N 1.089 121.477 120.300 0.145 0.000 2.486 172 Y HA 0.686 5.237 4.550 0.001 0.000 0.348 172 Y C 1.014 176.995 175.900 0.136 0.000 1.000 172 Y CA -0.477 57.685 58.100 0.104 0.000 1.253 172 Y CB 0.999 39.480 38.460 0.034 0.000 1.140 172 Y HN 0.707 nan 8.280 nan 0.000 0.526 173 S N 0.513 116.430 115.700 0.363 0.000 2.578 173 S HA 0.319 4.790 4.470 0.001 0.000 0.272 173 S C 0.395 175.192 174.600 0.328 0.000 1.145 173 S CA -0.541 57.839 58.200 0.301 0.000 0.835 173 S CB 0.938 64.302 63.200 0.274 0.000 1.104 173 S HN 0.417 nan 8.310 nan 0.000 0.458 174 S N 1.150 116.981 115.700 0.218 0.000 2.481 174 S HA 0.115 4.586 4.470 0.001 0.000 0.231 174 S C 0.612 175.391 174.600 0.298 0.000 0.996 174 S CA 0.762 59.090 58.200 0.214 0.000 0.942 174 S CB -0.186 63.085 63.200 0.119 0.000 0.768 174 S HN 0.856 nan 8.310 nan 0.000 0.520 175 S N 1.316 117.154 115.700 0.231 0.000 2.532 175 S HA 0.649 5.119 4.470 0.001 0.000 0.301 175 S C -3.243 171.165 174.600 -0.321 0.000 1.083 175 S CA -1.952 56.279 58.200 0.052 0.000 1.025 175 S CB 1.513 64.713 63.200 0.001 0.000 1.056 175 S HN -0.116 nan 8.310 nan 0.000 0.494 176 P HA 0.299 nan 4.420 nan 0.000 0.269 176 P C -2.568 174.272 177.300 -0.766 0.000 1.215 176 P CA -1.187 61.030 63.100 -1.473 0.000 0.780 176 P CB -0.800 30.444 31.700 -0.760 0.000 0.898 177 P HA 0.139 nan 4.420 nan 0.000 0.271 177 P C 0.327 177.516 177.300 -0.185 0.000 1.216 177 P CA 0.114 62.978 63.100 -0.393 0.000 0.771 177 P CB 0.933 32.397 31.700 -0.393 0.000 0.864 178 K N 0.220 120.555 120.400 -0.109 0.000 2.262 178 K HA 0.020 4.340 4.320 0.001 0.000 0.200 178 K C 0.968 177.554 176.600 -0.024 0.000 1.049 178 K CA 0.800 57.057 56.287 -0.050 0.000 0.979 178 K CB 0.088 32.565 32.500 -0.038 0.000 0.773 178 K HN 0.525 nan 8.250 nan 0.000 0.474 179 T N 0.908 115.444 114.554 -0.030 0.000 2.738 179 T HA 0.316 4.666 4.350 0.001 0.000 0.298 179 T C -0.216 174.483 174.700 -0.002 0.000 0.962 179 T CA -0.781 61.316 62.100 -0.005 0.000 0.972 179 T CB 0.302 69.173 68.868 0.004 0.000 0.928 179 T HN -0.141 nan 8.240 nan 0.000 0.474 180 I N 7.719 128.305 120.570 0.027 0.000 2.321 180 I HA 0.396 4.567 4.170 0.001 0.000 0.291 180 I C -1.662 174.501 176.117 0.077 0.000 0.998 180 I CA -2.949 58.374 61.300 0.039 0.000 1.227 180 I CB 0.942 38.985 38.000 0.072 0.000 1.368 180 I HN 0.566 nan 8.210 nan 0.000 0.466 181 P HA 0.266 nan 4.420 nan 0.000 0.274 181 P C 0.509 178.006 177.300 0.328 0.000 1.256 181 P CA 0.306 63.499 63.100 0.154 0.000 0.795 181 P CB 0.800 32.492 31.700 -0.014 0.000 1.038 182 G N 1.946 110.992 108.800 0.409 0.000 2.594 182 G HA2 -0.286 3.674 3.960 0.001 0.000 0.297 182 G HA3 -0.286 3.674 3.960 0.001 0.000 0.297 182 G C 0.188 175.191 174.900 0.172 0.000 1.273 182 G CA 0.799 46.128 45.100 0.382 0.000 0.974 182 G HN 0.733 nan 8.290 nan 0.000 0.552 183 D N -0.727 119.663 120.400 -0.016 0.000 2.388 183 D HA 0.109 4.749 4.640 0.001 0.000 0.221 183 D C 0.440 176.675 176.300 -0.107 0.000 1.133 183 D CA -0.440 53.515 54.000 -0.076 0.000 0.831 183 D CB -0.253 40.466 40.800 -0.135 0.000 0.962 183 D HN 0.484 nan 8.370 nan 0.000 0.502 184 W N 1.217 122.483 121.300 -0.056 0.000 2.223 184 W HA 0.241 4.902 4.660 0.001 0.000 0.334 184 W C 1.638 178.114 176.519 -0.072 0.000 1.334 184 W CA 0.046 57.343 57.345 -0.081 0.000 1.246 184 W CB 0.690 30.081 29.460 -0.116 0.000 1.184 184 W HN 0.138 nan 8.180 nan 0.000 0.563 185 K N 2.024 122.503 120.400 0.131 0.000 2.062 185 K HA -0.025 4.296 4.320 0.001 0.000 0.205 185 K C 1.024 177.625 176.600 0.001 0.000 1.051 185 K CA 1.764 58.071 56.287 0.033 0.000 0.941 185 K CB -0.139 32.352 32.500 -0.015 0.000 0.719 185 K HN 0.486 nan 8.250 nan 0.000 0.440 186 T N -2.038 112.510 114.554 -0.010 0.000 2.661 186 T HA 0.461 4.811 4.350 0.001 0.000 0.305 186 T C -1.616 173.016 174.700 -0.114 0.000 1.441 186 T CA -0.321 61.695 62.100 -0.141 0.000 0.999 186 T CB 0.412 69.040 68.868 -0.399 0.000 1.650 186 T HN 0.527 nan 8.240 nan 0.000 0.489 187 W N 1.491 122.705 121.300 -0.144 0.000 2.251 187 W HA 0.446 5.107 4.660 0.001 0.000 0.329 187 W C 0.102 176.525 176.519 -0.160 0.000 1.234 187 W CA -0.598 56.634 57.345 -0.190 0.000 1.228 187 W CB -0.542 28.819 29.460 -0.166 0.000 1.135 187 W HN 0.613 nan 8.180 nan 0.000 0.576 188 T N 2.494 117.086 114.554 0.064 0.000 2.939 188 T HA 0.153 4.504 4.350 0.001 0.000 0.254 188 T C 0.727 175.511 174.700 0.139 0.000 1.041 188 T CA 0.773 62.849 62.100 -0.041 0.000 1.142 188 T CB 0.081 68.965 68.868 0.028 0.000 0.874 188 T HN 0.267 nan 8.240 nan 0.000 0.452 189 I N 0.400 121.181 120.570 0.352 0.000 2.545 189 I HA 0.410 4.580 4.170 0.001 0.000 0.292 189 I C -1.555 174.793 176.117 0.385 0.000 1.040 189 I CA -1.115 60.446 61.300 0.434 0.000 1.068 189 I CB 2.554 40.740 38.000 0.311 0.000 1.251 189 I HN 0.228 nan 8.210 nan 0.000 0.424 190 W N 6.912 128.153 121.300 -0.098 0.000 2.376 190 W HA 0.390 5.050 4.660 0.001 0.000 0.312 190 W C -0.609 175.806 176.519 -0.174 0.000 1.060 190 W CA -0.945 56.091 57.345 -0.514 0.000 1.221 190 W CB 1.074 29.687 29.460 -1.411 0.000 1.281 190 W HN 0.438 nan 8.180 nan 0.000 0.456 191 Q N 6.002 125.753 119.800 -0.080 0.000 2.389 191 Q HA 0.058 4.399 4.340 0.001 0.000 0.244 191 Q C 1.027 176.788 176.000 -0.397 0.000 1.056 191 Q CA 0.050 55.771 55.803 -0.136 0.000 0.908 191 Q CB 0.485 29.346 28.738 0.206 0.000 1.273 191 Q HN 0.714 nan 8.270 nan 0.000 0.471 192 N N 1.490 119.645 118.700 -0.909 0.000 2.373 192 N HA -0.031 4.709 4.740 0.001 0.000 0.181 192 N C -0.220 174.984 175.510 -0.511 0.000 1.082 192 N CA 0.270 52.643 53.050 -1.128 0.000 0.885 192 N CB 0.587 37.888 38.487 -1.977 0.000 0.977 192 N HN 0.391 nan 8.380 nan 0.000 0.462 193 S N 0.039 115.348 115.700 -0.652 0.000 2.588 193 S HA 0.254 4.724 4.470 0.001 0.000 0.269 193 S C -1.383 172.660 174.600 -0.929 0.000 1.157 193 S CA -0.592 57.081 58.200 -0.877 0.000 0.824 193 S CB 1.462 64.407 63.200 -0.426 0.000 1.126 193 S HN 0.095 nan 8.310 nan 0.000 0.464 194 D N -0.679 119.210 120.400 -0.851 0.000 2.463 194 D HA 0.306 4.946 4.640 0.001 0.000 0.224 194 D C 0.349 176.555 176.300 -0.156 0.000 1.174 194 D CA -0.066 53.720 54.000 -0.356 0.000 0.829 194 D CB 0.009 40.733 40.800 -0.128 0.000 0.993 194 D HN 0.768 nan 8.370 nan 0.000 0.497 195 K N 0.538 120.837 120.400 -0.169 0.000 3.309 195 K HA 0.192 4.513 4.320 0.001 0.000 0.187 195 K C -0.768 175.779 176.600 -0.088 0.000 1.085 195 K CA -0.907 55.317 56.287 -0.105 0.000 0.867 195 K CB -0.738 31.691 32.500 -0.118 0.000 0.846 195 K HN 0.238 nan 8.250 nan 0.000 0.522 196 Y N 1.682 121.879 120.300 -0.171 0.000 2.610 196 Y HA 0.051 4.601 4.550 0.001 0.000 0.332 196 Y C 1.785 177.537 175.900 -0.247 0.000 1.201 196 Y CA 0.287 58.267 58.100 -0.200 0.000 1.465 196 Y CB 1.450 39.815 38.460 -0.159 0.000 1.283 196 Y HN 0.514 nan 8.280 nan 0.000 0.563 197 K N 2.992 122.772 120.400 -1.033 0.000 2.127 197 K HA -0.263 4.057 4.320 0.001 0.000 0.208 197 K C 0.432 176.396 176.600 -1.060 0.000 1.047 197 K CA 2.353 58.038 56.287 -1.004 0.000 0.927 197 K CB -0.232 31.608 32.500 -1.099 0.000 0.716 197 K HN 0.951 nan 8.250 nan 0.000 0.450 198 H N -1.197 117.277 119.070 -0.993 0.000 2.505 198 H HA 0.308 4.864 4.556 0.001 0.000 0.289 198 H C -0.106 175.070 175.328 -0.253 0.000 1.052 198 H CA 0.141 55.862 56.048 -0.545 0.000 1.156 198 H CB 1.127 30.535 29.762 -0.590 0.000 1.507 198 H HN 0.461 nan 8.280 nan 0.000 0.548 199 G N -0.760 108.000 108.800 -0.066 0.000 2.592 199 G HA2 0.325 4.285 3.960 0.001 0.000 0.685 199 G HA3 0.325 4.285 3.960 0.001 0.000 0.685 199 G C 0.239 175.293 174.900 0.257 0.000 1.278 199 G CA -0.615 44.536 45.100 0.085 0.000 0.822 199 G HN 0.801 nan 8.290 nan 0.000 0.652 200 G N 1.212 110.121 108.800 0.181 0.000 2.569 200 G HA2 0.102 4.062 3.960 0.001 0.000 0.259 200 G HA3 0.102 4.062 3.960 0.001 0.000 0.259 200 G C -0.257 174.736 174.900 0.155 0.000 1.263 200 G CA 0.557 45.768 45.100 0.184 0.000 0.928 200 G HN 1.484 nan 8.290 nan 0.000 0.572 201 D N 0.221 120.687 120.400 0.109 0.000 2.181 201 D HA 0.532 5.173 4.640 0.001 0.000 0.248 201 D C 0.249 176.529 176.300 -0.033 0.000 1.020 201 D CA 0.214 54.218 54.000 0.006 0.000 0.891 201 D CB 1.689 42.480 40.800 -0.014 0.000 1.187 201 D HN 0.502 nan 8.370 nan 0.000 0.443 202 S N 1.026 116.655 115.700 -0.119 0.000 2.565 202 S HA 0.213 4.684 4.470 0.001 0.000 0.274 202 S C -0.715 173.730 174.600 -0.257 0.000 1.309 202 S CA -0.472 57.593 58.200 -0.225 0.000 1.043 202 S CB 0.490 63.596 63.200 -0.156 0.000 0.939 202 S HN 0.255 nan 8.310 nan 0.000 0.504 203 D N 2.712 122.960 120.400 -0.254 0.000 2.738 203 D HA 0.365 5.005 4.640 0.001 0.000 0.237 203 D C -0.964 175.357 176.300 0.035 0.000 1.123 203 D CA -0.691 53.258 54.000 -0.086 0.000 0.856 203 D CB 1.680 42.554 40.800 0.122 0.000 1.552 203 D HN 0.411 nan 8.370 nan 0.000 0.480 204 K N 1.640 122.127 120.400 0.146 0.000 2.358 204 K HA 0.308 4.628 4.320 0.001 0.000 0.260 204 K C -0.536 176.438 176.600 0.624 0.000 0.956 204 K CA -0.735 55.770 56.287 0.363 0.000 0.834 204 K CB 1.794 34.471 32.500 0.296 0.000 1.102 204 K HN 0.373 nan 8.250 nan 0.000 0.431 205 F N 2.863 123.145 119.950 0.553 0.000 2.443 205 F HA 0.144 4.672 4.527 0.001 0.000 0.353 205 F C 0.723 176.744 175.800 0.368 0.000 1.101 205 F CA -0.451 57.755 58.000 0.343 0.000 1.226 205 F CB 0.650 39.668 39.000 0.029 0.000 1.140 205 F HN 0.404 nan 8.300 nan 0.000 0.557 206 N N 4.380 122.665 118.700 -0.691 0.000 2.605 206 N HA 0.438 5.178 4.740 0.001 0.000 0.258 206 N C -0.166 174.841 175.510 -0.838 0.000 1.156 206 N CA 0.857 53.463 53.050 -0.741 0.000 1.008 206 N CB -0.174 37.669 38.487 -1.074 0.000 1.354 206 N HN 1.020 nan 8.380 nan 0.000 0.509 207 G N 2.517 111.176 108.800 -0.235 0.000 2.359 207 G HA2 -0.019 3.941 3.960 0.001 0.000 0.303 207 G HA3 -0.019 3.941 3.960 0.001 0.000 0.303 207 G C -3.360 171.760 174.900 0.366 0.000 1.293 207 G CA -0.914 44.235 45.100 0.081 0.000 0.964 207 G HN 0.278 nan 8.290 nan 0.000 0.531 208 P HA 0.370 nan 4.420 nan 0.000 0.280 208 P C 1.045 178.464 177.300 0.198 0.000 1.272 208 P CA -0.466 62.767 63.100 0.222 0.000 0.819 208 P CB 1.166 32.949 31.700 0.137 0.000 1.122 209 M N 1.621 121.291 119.600 0.116 0.000 2.143 209 M HA -0.185 4.296 4.480 0.001 0.000 0.258 209 M C 1.827 178.127 176.300 0.001 0.000 1.071 209 M CA 2.895 58.216 55.300 0.034 0.000 1.088 209 M CB -1.687 30.942 32.600 0.048 0.000 1.360 209 M HN 0.536 nan 8.290 nan 0.000 0.404 210 T N -2.656 111.923 114.554 0.043 0.000 2.788 210 T HA -0.171 4.179 4.350 0.001 0.000 0.268 210 T C 1.758 176.481 174.700 0.038 0.000 1.044 210 T CA 1.266 63.388 62.100 0.037 0.000 1.139 210 T CB -0.480 68.418 68.868 0.050 0.000 0.867 210 T HN 0.424 nan 8.240 nan 0.000 0.454 211 Q N 0.473 120.328 119.800 0.092 0.000 2.172 211 Q HA 0.153 4.493 4.340 0.001 0.000 0.200 211 Q C 2.373 178.366 176.000 -0.013 0.000 0.964 211 Q CA 0.676 56.576 55.803 0.162 0.000 0.855 211 Q CB -0.609 28.334 28.738 0.342 0.000 0.918 211 Q HN 0.475 nan 8.270 nan 0.000 0.444 212 L N 1.279 122.236 121.223 -0.443 0.000 2.083 212 L HA -0.147 4.193 4.340 0.001 0.000 0.209 212 L C 2.205 178.861 176.870 -0.357 0.000 1.083 212 L CA 1.681 55.949 54.840 -0.954 0.000 0.752 212 L CB -0.283 41.169 42.059 -1.011 0.000 0.899 212 L HN 0.032 nan 8.230 nan 0.000 0.433 213 R N -0.506 119.894 120.500 -0.167 0.000 2.092 213 R HA -0.181 4.160 4.340 0.001 0.000 0.231 213 R C 2.243 178.544 176.300 0.003 0.000 1.119 213 R CA 1.367 57.434 56.100 -0.055 0.000 0.970 213 R CB -0.335 29.955 30.300 -0.018 0.000 0.864 213 R HN 0.229 nan 8.270 nan 0.000 0.440 214 K N 1.301 121.710 120.400 0.015 0.000 2.148 214 K HA -0.119 4.202 4.320 0.001 0.000 0.204 214 K C 1.891 178.539 176.600 0.079 0.000 1.050 214 K CA 0.790 57.114 56.287 0.063 0.000 0.942 214 K CB -0.301 32.244 32.500 0.076 0.000 0.724 214 K HN 0.025 nan 8.250 nan 0.000 0.446 215 L N 0.413 121.664 121.223 0.047 0.000 2.042 215 L HA -0.052 4.289 4.340 0.001 0.000 0.210 215 L C 2.078 179.003 176.870 0.093 0.000 1.076 215 L CA 2.256 57.137 54.840 0.068 0.000 0.749 215 L CB -1.018 41.063 42.059 0.037 0.000 0.893 215 L HN 0.228 nan 8.230 nan 0.000 0.432 216 A N -1.057 121.819 122.820 0.094 0.000 1.898 216 A HA -0.159 4.162 4.320 0.001 0.000 0.216 216 A C 2.449 180.285 177.584 0.420 0.000 1.181 216 A CA 1.892 54.072 52.037 0.238 0.000 0.620 216 A CB -0.994 18.091 19.000 0.141 0.000 0.819 216 A HN 0.651 nan 8.150 nan 0.000 0.442 217 S N -1.390 114.478 115.700 0.280 0.000 2.414 217 S HA 0.384 4.855 4.470 0.001 0.000 0.227 217 S C 1.368 176.197 174.600 0.383 0.000 1.022 217 S CA 1.045 59.444 58.200 0.332 0.000 0.958 217 S CB -1.022 62.282 63.200 0.174 0.000 0.797 217 S HN 2.085 nan 8.310 nan 0.000 0.493 218 G N 0.000 108.922 108.800 0.204 0.000 5.446 218 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 218 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 218 G CA 0.000 45.160 45.100 0.100 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925