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 2wnl_1_H DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.265 176.300 -0.058 0.000 2.045 -3 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 -3 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 -2 D N 1.196 121.619 120.400 0.039 0.000 2.218 -2 D HA -0.029 4.611 4.640 0.000 0.000 0.204 -2 D C 1.823 178.186 176.300 0.105 0.000 0.976 -2 D CA 0.918 54.997 54.000 0.133 0.000 0.853 -2 D CB 0.196 41.056 40.800 0.100 0.000 0.939 -2 D HN 0.304 nan 8.370 nan 0.000 0.481 -1 K N -0.259 120.168 120.400 0.046 0.000 2.057 -1 K HA -0.084 4.236 4.320 0.000 0.000 0.206 -1 K C 1.899 178.515 176.600 0.027 0.000 1.050 -1 K CA 0.356 56.664 56.287 0.035 0.000 0.935 -1 K CB -0.123 32.386 32.500 0.016 0.000 0.715 -1 K HN 0.078 nan 8.250 nan 0.000 0.439 0 L N 1.179 122.396 121.223 -0.009 0.000 2.131 0 L HA -0.159 4.181 4.340 0.000 0.000 0.210 0 L C 2.151 179.014 176.870 -0.012 0.000 1.092 0 L CA 1.780 56.598 54.840 -0.037 0.000 0.759 0 L CB -0.620 41.386 42.059 -0.089 0.000 0.903 0 L HN 0.256 nan 8.230 nan 0.000 0.435 1 H N -1.242 117.824 119.070 -0.007 0.000 2.387 1 H HA -0.081 4.475 4.556 0.000 0.000 0.299 1 H C 2.465 177.790 175.328 -0.006 0.000 1.090 1 H CA 1.584 57.627 56.048 -0.008 0.000 1.332 1 H CB -0.198 29.560 29.762 -0.006 0.000 1.386 1 H HN 0.531 nan 8.280 nan 0.000 0.516 2 S N -0.191 115.587 115.700 0.130 0.000 2.446 2 S HA -0.068 4.402 4.470 0.000 0.000 0.225 2 S C 1.955 176.577 174.600 0.038 0.000 1.016 2 S CA 0.409 58.651 58.200 0.070 0.000 0.943 2 S CB 0.052 63.286 63.200 0.057 0.000 0.786 2 S HN 0.379 nan 8.310 nan 0.000 0.508 3 Q N 1.024 120.841 119.800 0.028 0.000 2.084 3 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 3 Q C 2.617 178.613 176.000 -0.007 0.000 0.978 3 Q CA 1.481 57.284 55.803 0.001 0.000 0.844 3 Q CB -0.570 28.166 28.738 -0.003 0.000 0.898 3 Q HN 0.782 nan 8.270 nan 0.000 0.426 4 A N 1.629 124.460 122.820 0.018 0.000 1.883 4 A HA -0.255 4.065 4.320 0.000 0.000 0.217 4 A C 1.787 179.377 177.584 0.011 0.000 1.186 4 A CA 1.751 53.799 52.037 0.019 0.000 0.624 4 A CB -0.600 18.436 19.000 0.061 0.000 0.822 4 A HN 0.328 nan 8.150 nan 0.000 0.444 5 N N -0.344 118.372 118.700 0.027 0.000 2.084 5 N HA -0.137 4.603 4.740 0.000 0.000 0.190 5 N C 1.628 177.125 175.510 -0.021 0.000 1.030 5 N CA 1.555 54.630 53.050 0.041 0.000 0.849 5 N CB -0.576 37.946 38.487 0.057 0.000 1.012 5 N HN 0.399 nan 8.380 nan 0.000 0.423 6 L N 1.222 122.396 121.223 -0.080 0.000 2.017 6 L HA 0.007 4.347 4.340 0.000 0.000 0.208 6 L C 2.231 178.940 176.870 -0.268 0.000 1.073 6 L CA 1.369 56.087 54.840 -0.204 0.000 0.745 6 L CB -0.684 41.292 42.059 -0.138 0.000 0.894 6 L HN 0.108 nan 8.230 nan 0.000 0.432 7 M N -1.128 118.377 119.600 -0.159 0.000 2.082 7 M HA -0.267 4.213 4.480 0.000 0.000 0.258 7 M C 2.458 178.660 176.300 -0.164 0.000 1.069 7 M CA 1.882 57.094 55.300 -0.146 0.000 1.102 7 M CB -0.466 32.089 32.600 -0.076 0.000 1.336 7 M HN 0.199 nan 8.290 nan 0.000 0.404 8 R N 0.359 120.796 120.500 -0.106 0.000 2.096 8 R HA -0.177 4.163 4.340 0.000 0.000 0.235 8 R C 2.130 178.355 176.300 -0.124 0.000 1.127 8 R CA 1.408 57.476 56.100 -0.052 0.000 0.968 8 R CB -0.358 29.968 30.300 0.044 0.000 0.861 8 R HN 0.290 nan 8.270 nan 0.000 0.440 9 L N 1.358 122.390 121.223 -0.317 0.000 2.072 9 L HA -0.105 4.235 4.340 0.000 0.000 0.205 9 L C 1.827 178.189 176.870 -0.847 0.000 1.079 9 L CA 1.831 56.190 54.840 -0.800 0.000 0.752 9 L CB -0.254 41.068 42.059 -1.229 0.000 0.906 9 L HN -0.021 nan 8.230 nan 0.000 0.436 10 K N -0.719 119.190 120.400 -0.818 0.000 2.097 10 K HA -0.116 4.204 4.320 0.000 0.000 0.205 10 K C 2.256 178.486 176.600 -0.616 0.000 1.050 10 K CA 1.455 57.185 56.287 -0.928 0.000 0.938 10 K CB -0.268 31.856 32.500 -0.628 0.000 0.718 10 K HN 0.547 nan 8.250 nan 0.000 0.442 11 S N 1.194 116.698 115.700 -0.326 0.000 2.406 11 S HA -0.135 4.335 4.470 0.000 0.000 0.228 11 S C 1.434 175.945 174.600 -0.149 0.000 1.020 11 S CA 1.307 59.416 58.200 -0.151 0.000 0.965 11 S CB -0.109 63.043 63.200 -0.081 0.000 0.798 11 S HN 0.122 nan 8.310 nan 0.000 0.488 12 D N 1.651 121.927 120.400 -0.207 0.000 2.117 12 D HA 0.046 4.686 4.640 0.000 0.000 0.198 12 D C 1.934 178.131 176.300 -0.172 0.000 0.982 12 D CA 1.019 54.937 54.000 -0.136 0.000 0.828 12 D CB -0.373 40.380 40.800 -0.079 0.000 0.967 12 D HN 0.390 nan 8.370 nan 0.000 0.464 13 L N -0.872 120.120 121.223 -0.385 0.000 2.156 13 L HA -0.016 4.324 4.340 0.000 0.000 0.208 13 L C 1.948 178.766 176.870 -0.087 0.000 1.095 13 L CA 0.800 55.436 54.840 -0.340 0.000 0.770 13 L CB -0.163 41.509 42.059 -0.646 0.000 0.914 13 L HN 0.043 nan 8.230 nan 0.000 0.439 14 F N -1.121 118.821 119.950 -0.014 0.000 2.559 14 F HA 0.068 4.595 4.527 0.000 0.000 0.286 14 F C 1.750 177.562 175.800 0.020 0.000 1.108 14 F CA 0.094 58.104 58.000 0.017 0.000 1.436 14 F CB 0.143 39.144 39.000 0.003 0.000 1.130 14 F HN 0.072 nan 8.300 nan 0.000 0.584 15 N N -0.234 118.561 118.700 0.160 0.000 2.236 15 N HA 0.088 4.828 4.740 0.000 0.000 0.196 15 N C 1.559 177.112 175.510 0.070 0.000 1.114 15 N CA -0.164 52.947 53.050 0.101 0.000 0.859 15 N CB 0.344 38.871 38.487 0.067 0.000 0.982 15 N HN 0.139 nan 8.380 nan 0.000 0.493 16 R N 0.484 121.024 120.500 0.066 0.000 2.105 16 R HA 0.206 4.546 4.340 0.000 0.000 0.214 16 R C -0.155 176.183 176.300 0.064 0.000 1.091 16 R CA 0.714 56.845 56.100 0.052 0.000 1.007 16 R CB 0.435 30.757 30.300 0.037 0.000 0.912 16 R HN 0.017 nan 8.270 nan 0.000 0.450 17 S N 1.147 116.897 115.700 0.084 0.000 2.566 17 S HA 0.454 4.924 4.470 0.000 0.000 0.298 17 S C -2.635 172.024 174.600 0.098 0.000 1.083 17 S CA -1.363 56.889 58.200 0.086 0.000 0.978 17 S CB 1.985 65.242 63.200 0.094 0.000 1.073 17 S HN 0.060 nan 8.310 nan 0.000 0.491 18 P HA 0.152 nan 4.420 nan 0.000 0.267 18 P C -0.310 177.055 177.300 0.107 0.000 1.209 18 P CA -0.192 62.957 63.100 0.082 0.000 0.763 18 P CB 0.200 31.936 31.700 0.060 0.000 0.816 19 M N 2.359 122.033 119.600 0.124 0.000 2.245 19 M HA -0.007 4.473 4.480 0.000 0.000 0.312 19 M C 0.549 176.957 176.300 0.180 0.000 1.070 19 M CA -0.118 55.287 55.300 0.174 0.000 1.162 19 M CB -0.532 32.171 32.600 0.172 0.000 1.448 19 M HN 0.444 nan 8.290 nan 0.000 0.446 20 Y N 4.994 125.342 120.300 0.081 0.000 2.865 20 Y HA -0.046 4.504 4.550 0.000 0.000 0.338 20 Y C -1.013 174.863 175.900 -0.040 0.000 1.269 20 Y CA -0.827 57.274 58.100 0.000 0.000 1.585 20 Y CB 0.318 38.767 38.460 -0.019 0.000 1.224 20 Y HN 0.463 nan 8.280 nan 0.000 0.554 21 P HA 0.147 nan 4.420 nan 0.000 0.245 21 P C 0.268 177.181 177.300 -0.646 0.000 1.212 21 P CA 1.242 64.097 63.100 -0.408 0.000 0.774 21 P CB 0.115 31.660 31.700 -0.259 0.000 0.999 22 G N 1.127 108.973 108.800 -1.591 0.000 2.663 22 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 22 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 22 G C -3.206 171.078 174.900 -1.026 0.000 1.288 22 G CA -0.791 43.450 45.100 -1.431 0.000 0.836 22 G HN 0.048 nan 8.290 nan 0.000 0.584 23 P HA 0.502 nan 4.420 nan 0.000 0.274 23 P C 0.268 177.458 177.300 -0.183 0.000 1.237 23 P CA 0.482 63.365 63.100 -0.362 0.000 0.793 23 P CB 1.346 32.812 31.700 -0.390 0.000 0.977 24 T N -3.048 111.457 114.554 -0.081 0.000 2.838 24 T HA 0.340 4.690 4.350 0.000 0.000 0.292 24 T C 0.966 175.675 174.700 0.016 0.000 1.113 24 T CA -0.816 61.285 62.100 0.002 0.000 1.008 24 T CB 1.723 70.585 68.868 -0.011 0.000 1.259 24 T HN 0.312 nan 8.240 nan 0.000 0.520 25 K N -0.163 120.260 120.400 0.038 0.000 2.148 25 K HA -0.100 4.220 4.320 0.000 0.000 0.204 25 K C 1.270 177.854 176.600 -0.028 0.000 1.050 25 K CA 1.383 57.682 56.287 0.020 0.000 0.942 25 K CB -0.185 32.328 32.500 0.022 0.000 0.724 25 K HN 0.544 nan 8.250 nan 0.000 0.446 26 D N 0.507 120.895 120.400 -0.021 0.000 2.224 26 D HA -0.114 4.526 4.640 0.000 0.000 0.205 26 D C -0.003 176.285 176.300 -0.020 0.000 0.965 26 D CA 1.099 55.084 54.000 -0.026 0.000 0.852 26 D CB 0.146 40.935 40.800 -0.018 0.000 0.947 26 D HN 0.205 nan 8.370 nan 0.000 0.494 27 D N 0.176 120.567 120.400 -0.014 0.000 2.513 27 D HA 0.162 4.802 4.640 0.000 0.000 0.295 27 D C -2.553 173.738 176.300 -0.014 0.000 1.202 27 D CA -1.851 52.145 54.000 -0.007 0.000 0.849 27 D CB 1.231 42.037 40.800 0.010 0.000 1.116 27 D HN -0.100 nan 8.370 nan 0.000 0.502 28 P HA 0.266 nan 4.420 nan 0.000 0.273 28 P C -0.899 176.392 177.300 -0.015 0.000 1.250 28 P CA -0.719 62.373 63.100 -0.014 0.000 0.793 28 P CB 1.255 32.961 31.700 0.010 0.000 1.011 29 L N 0.414 121.625 121.223 -0.020 0.000 2.436 29 L HA 0.461 4.801 4.340 0.000 0.000 0.268 29 L C -0.800 176.094 176.870 0.039 0.000 0.974 29 L CA -0.062 54.778 54.840 -0.001 0.000 0.826 29 L CB 2.019 44.046 42.059 -0.053 0.000 1.291 29 L HN 0.251 nan 8.230 nan 0.000 0.406 30 T N 3.876 118.474 114.554 0.073 0.000 2.767 30 T HA 0.663 5.013 4.350 0.000 0.000 0.284 30 T C -0.698 174.088 174.700 0.144 0.000 0.973 30 T CA -0.394 61.758 62.100 0.088 0.000 0.996 30 T CB 1.372 70.281 68.868 0.069 0.000 0.927 30 T HN 0.341 nan 8.240 nan 0.000 0.456 31 V N 3.856 123.853 119.914 0.139 0.000 2.409 31 V HA 0.401 4.521 4.120 0.000 0.000 0.291 31 V C 0.317 176.491 176.094 0.133 0.000 1.020 31 V CA -0.808 61.605 62.300 0.188 0.000 0.848 31 V CB 1.863 33.777 31.823 0.152 0.000 0.990 31 V HN 0.968 nan 8.190 nan 0.000 0.430 32 T N 6.732 121.366 114.554 0.133 0.000 2.845 32 T HA 0.672 5.022 4.350 0.000 0.000 0.288 32 T C -0.290 174.428 174.700 0.030 0.000 0.980 32 T CA -0.202 61.938 62.100 0.066 0.000 1.071 32 T CB 0.834 69.728 68.868 0.044 0.000 0.941 32 T HN 0.335 nan 8.240 nan 0.000 0.487 33 L N 1.986 123.189 121.223 -0.032 0.000 2.342 33 L HA 0.838 5.178 4.340 0.000 0.000 0.271 33 L C 0.454 177.195 176.870 -0.215 0.000 1.008 33 L CA -0.795 53.946 54.840 -0.166 0.000 0.818 33 L CB 2.134 44.084 42.059 -0.183 0.000 1.296 33 L HN 0.820 nan 8.230 nan 0.000 0.427 34 G N 1.324 109.891 108.800 -0.389 0.000 2.746 34 G HA2 0.659 4.619 3.960 0.000 0.000 0.297 34 G HA3 0.659 4.619 3.960 0.000 0.000 0.297 34 G C -1.852 172.751 174.900 -0.495 0.000 1.426 34 G CA -0.291 44.635 45.100 -0.290 0.000 0.989 34 G HN 0.197 nan 8.290 nan 0.000 0.520 35 F N 0.851 120.737 119.950 -0.105 0.000 2.482 35 F HA 0.582 5.109 4.527 0.000 0.000 0.331 35 F C 0.495 176.264 175.800 -0.052 0.000 1.115 35 F CA -0.551 57.375 58.000 -0.124 0.000 0.955 35 F CB 2.971 41.804 39.000 -0.279 0.000 1.136 35 F HN 0.249 nan 8.300 nan 0.000 0.452 36 T N 4.916 119.571 114.554 0.168 0.000 2.772 36 T HA 0.415 4.765 4.350 0.000 0.000 0.288 36 T C -0.991 173.718 174.700 0.014 0.000 0.994 36 T CA -0.424 61.719 62.100 0.071 0.000 0.951 36 T CB 0.990 69.897 68.868 0.065 0.000 0.933 36 T HN 0.326 nan 8.240 nan 0.000 0.447 37 L N 3.906 125.161 121.223 0.054 0.000 2.264 37 L HA 0.405 4.745 4.340 0.000 0.000 0.289 37 L C 1.069 177.993 176.870 0.090 0.000 1.044 37 L CA 0.266 55.172 54.840 0.109 0.000 0.807 37 L CB 1.001 43.155 42.059 0.158 0.000 1.192 37 L HN 0.652 nan 8.230 nan 0.000 0.425 38 Q N 1.714 121.473 119.800 -0.068 0.000 2.226 38 Q HA 0.138 4.478 4.340 0.000 0.000 0.199 38 Q C -0.470 175.303 176.000 -0.378 0.000 0.945 38 Q CA 0.681 56.363 55.803 -0.202 0.000 0.861 38 Q CB 0.644 29.222 28.738 -0.267 0.000 0.953 38 Q HN 0.715 nan 8.270 nan 0.000 0.490 39 D N -1.200 119.062 120.400 -0.229 0.000 2.836 39 D HA 0.286 4.926 4.640 0.000 0.000 0.215 39 D C -1.648 174.669 176.300 0.028 0.000 1.255 39 D CA -0.380 53.462 54.000 -0.265 0.000 0.822 39 D CB 1.457 42.156 40.800 -0.168 0.000 1.656 39 D HN -0.046 nan 8.370 nan 0.000 0.511 40 I N 3.747 124.403 120.570 0.142 0.000 2.297 40 I HA 0.183 4.353 4.170 0.000 0.000 0.291 40 I C 1.206 177.424 176.117 0.168 0.000 1.033 40 I CA -0.506 60.841 61.300 0.078 0.000 1.253 40 I CB 1.624 39.564 38.000 -0.100 0.000 1.396 40 I HN 0.273 nan 8.210 nan 0.000 0.476 41 V N 5.080 125.055 119.914 0.101 0.000 2.599 41 V HA 0.072 4.192 4.120 0.000 0.000 0.245 41 V C 0.689 176.894 176.094 0.185 0.000 1.046 41 V CA 0.997 63.375 62.300 0.129 0.000 1.065 41 V CB -0.262 31.595 31.823 0.057 0.000 0.703 41 V HN 0.669 nan 8.190 nan 0.000 0.464 42 K N -0.138 120.331 120.400 0.115 0.000 2.523 42 K HA 0.681 5.001 4.320 0.000 0.000 0.257 42 K C -1.690 174.900 176.600 -0.017 0.000 0.932 42 K CA -0.286 56.069 56.287 0.114 0.000 0.812 42 K CB 2.253 34.786 32.500 0.056 0.000 1.326 42 K HN 0.101 nan 8.250 nan 0.000 0.433 43 A N 3.294 126.134 122.820 0.034 0.000 2.466 43 A HA 0.288 4.608 4.320 0.000 0.000 0.291 43 A C -1.541 176.061 177.584 0.030 0.000 1.234 43 A CA -0.621 51.388 52.037 -0.048 0.000 0.752 43 A CB 0.921 19.848 19.000 -0.121 0.000 1.153 43 A HN 0.658 nan 8.150 nan 0.000 0.458 44 D N 2.572 122.964 120.400 -0.014 0.000 2.359 44 D HA 0.272 4.913 4.640 0.000 0.000 0.230 44 D C 1.089 177.383 176.300 -0.009 0.000 1.118 44 D CA 0.322 54.322 54.000 -0.000 0.000 0.844 44 D CB 1.333 42.125 40.800 -0.013 0.000 1.059 44 D HN 0.433 nan 8.370 nan 0.000 0.493 45 S N 1.201 116.907 115.700 0.009 0.000 2.605 45 S HA -0.038 4.432 4.470 0.000 0.000 0.217 45 S C 1.437 176.036 174.600 -0.001 0.000 0.958 45 S CA 0.191 58.392 58.200 0.002 0.000 0.919 45 S CB -0.032 63.175 63.200 0.013 0.000 0.780 45 S HN 0.315 nan 8.310 nan 0.000 0.507 46 S N 1.185 116.884 115.700 -0.001 0.000 2.492 46 S HA 0.020 4.491 4.470 0.000 0.000 0.218 46 S C 1.604 176.199 174.600 -0.008 0.000 1.016 46 S CA 0.621 58.819 58.200 -0.002 0.000 0.916 46 S CB -0.485 62.716 63.200 0.001 0.000 0.791 46 S HN 0.662 nan 8.310 nan 0.000 0.513 47 T N -2.104 112.441 114.554 -0.014 0.000 3.004 47 T HA 0.292 4.642 4.350 0.000 0.000 0.266 47 T C 0.112 174.793 174.700 -0.031 0.000 0.986 47 T CA -0.086 62.002 62.100 -0.020 0.000 0.902 47 T CB -0.438 68.418 68.868 -0.021 0.000 1.118 47 T HN 0.191 nan 8.240 nan 0.000 0.522 48 N N 2.051 120.728 118.700 -0.037 0.000 2.738 48 N HA -0.126 4.615 4.740 0.000 0.000 0.249 48 N C -0.926 174.525 175.510 -0.098 0.000 1.047 48 N CA 0.830 53.848 53.050 -0.055 0.000 0.707 48 N CB -1.275 37.190 38.487 -0.037 0.000 0.937 48 N HN 0.763 nan 8.380 nan 0.000 0.545 49 E N -0.663 119.467 120.200 -0.117 0.000 2.238 49 E HA 0.670 5.021 4.350 0.000 0.000 0.267 49 E C -0.536 175.918 176.600 -0.244 0.000 0.887 49 E CA -0.880 55.410 56.400 -0.184 0.000 0.769 49 E CB 2.334 31.968 29.700 -0.111 0.000 1.187 49 E HN -0.046 nan 8.360 nan 0.000 0.416 50 V N 2.245 121.892 119.914 -0.444 0.000 2.823 50 V HA 0.294 4.414 4.120 0.000 0.000 0.312 50 V C -1.197 174.707 176.094 -0.316 0.000 1.072 50 V CA -0.913 61.133 62.300 -0.423 0.000 0.937 50 V CB 2.283 33.769 31.823 -0.561 0.000 1.013 50 V HN 0.633 nan 8.190 nan 0.000 0.430 51 D N 3.907 124.228 120.400 -0.131 0.000 2.344 51 D HA 0.617 5.257 4.640 0.000 0.000 0.239 51 D C -0.676 175.665 176.300 0.069 0.000 1.064 51 D CA -0.055 53.951 54.000 0.010 0.000 0.829 51 D CB 1.652 42.458 40.800 0.010 0.000 1.129 51 D HN 0.282 nan 8.370 nan 0.000 0.506 52 L N 1.393 122.736 121.223 0.200 0.000 2.329 52 L HA 0.603 4.943 4.340 0.000 0.000 0.279 52 L C -0.290 176.710 176.870 0.216 0.000 1.014 52 L CA -1.250 53.732 54.840 0.236 0.000 0.814 52 L CB 1.874 44.152 42.059 0.366 0.000 1.257 52 L HN -0.022 nan 8.230 nan 0.000 0.424 53 V N 3.142 123.129 119.914 0.123 0.000 2.435 53 V HA 0.554 4.674 4.120 0.000 0.000 0.290 53 V C -0.853 175.280 176.094 0.065 0.000 1.030 53 V CA -0.388 61.909 62.300 -0.005 0.000 0.881 53 V CB 1.299 33.084 31.823 -0.063 0.000 0.983 53 V HN 0.710 nan 8.190 nan 0.000 0.445 54 Y N 2.712 122.991 120.300 -0.035 0.000 2.641 54 Y HA 0.667 5.217 4.550 0.000 0.000 0.333 54 Y C -1.669 174.242 175.900 0.019 0.000 1.174 54 Y CA -1.973 56.073 58.100 -0.090 0.000 1.057 54 Y CB 0.910 39.384 38.460 0.024 0.000 1.322 54 Y HN 0.505 nan 8.280 nan 0.000 0.457 55 Y N 0.921 121.347 120.300 0.211 0.000 2.323 55 Y HA 0.447 4.997 4.550 0.000 0.000 0.331 55 Y C 0.101 176.078 175.900 0.127 0.000 1.092 55 Y CA -0.987 57.157 58.100 0.073 0.000 1.150 55 Y CB 1.863 40.318 38.460 -0.009 0.000 1.200 55 Y HN 0.688 nan 8.280 nan 0.000 0.472 56 E N 3.767 124.049 120.200 0.137 0.000 2.256 56 E HA 0.077 4.427 4.350 0.000 0.000 0.243 56 E C -1.054 175.398 176.600 -0.245 0.000 0.925 56 E CA -0.577 55.714 56.400 -0.181 0.000 0.748 56 E CB 0.793 30.447 29.700 -0.076 0.000 1.206 56 E HN 0.649 nan 8.360 nan 0.000 0.428 57 Q N 3.617 123.270 119.800 -0.245 0.000 2.281 57 Q HA 0.056 4.396 4.340 0.000 0.000 0.267 57 Q C -0.882 175.036 176.000 -0.137 0.000 1.053 57 Q CA 0.305 56.010 55.803 -0.164 0.000 0.905 57 Q CB 0.700 29.369 28.738 -0.114 0.000 1.195 57 Q HN 0.554 nan 8.270 nan 0.000 0.398 58 Q N 4.500 124.298 119.800 -0.003 0.000 2.333 58 Q HA 0.462 4.802 4.340 0.000 0.000 0.268 58 Q C -1.077 175.073 176.000 0.250 0.000 1.007 58 Q CA -0.568 55.346 55.803 0.184 0.000 0.810 58 Q CB 1.960 30.930 28.738 0.388 0.000 1.264 58 Q HN 0.565 nan 8.270 nan 0.000 0.452 59 R N 1.121 121.754 120.500 0.221 0.000 2.750 59 R HA 0.823 5.163 4.340 0.000 0.000 0.281 59 R C -1.266 175.217 176.300 0.305 0.000 0.972 59 R CA -0.859 55.296 56.100 0.092 0.000 0.912 59 R CB 1.570 31.839 30.300 -0.052 0.000 1.187 59 R HN 0.719 nan 8.270 nan 0.000 0.464 60 W N 0.355 121.677 121.300 0.037 0.000 2.923 60 W HA 0.648 5.308 4.660 0.000 0.000 0.373 60 W C -1.907 174.615 176.519 0.004 0.000 1.205 60 W CA -1.182 56.190 57.345 0.044 0.000 1.180 60 W CB 1.161 30.695 29.460 0.125 0.000 1.477 60 W HN 0.721 nan 8.180 nan 0.000 0.581 61 K N 1.378 121.897 120.400 0.198 0.000 2.513 61 K HA 0.672 4.993 4.320 0.000 0.000 0.251 61 K C -2.094 174.523 176.600 0.028 0.000 0.939 61 K CA -0.511 55.781 56.287 0.008 0.000 0.793 61 K CB 1.718 34.192 32.500 -0.043 0.000 1.241 61 K HN 0.704 nan 8.250 nan 0.000 0.431 62 L N 3.976 125.170 121.223 -0.049 0.000 2.365 62 L HA 0.396 4.737 4.340 0.000 0.000 0.273 62 L C 0.396 177.207 176.870 -0.097 0.000 1.000 62 L CA -1.068 53.687 54.840 -0.141 0.000 0.819 62 L CB 1.884 43.800 42.059 -0.238 0.000 1.284 62 L HN 0.746 nan 8.230 nan 0.000 0.418 63 N N 0.260 118.905 118.700 -0.090 0.000 2.459 63 N HA -0.100 4.641 4.740 0.000 0.000 0.181 63 N C 1.519 177.028 175.510 -0.002 0.000 1.046 63 N CA 1.005 54.032 53.050 -0.039 0.000 0.904 63 N CB 0.177 38.650 38.487 -0.024 0.000 0.964 63 N HN 0.637 nan 8.380 nan 0.000 0.444 64 S N -0.433 115.260 115.700 -0.011 0.000 2.527 64 S HA 0.140 4.610 4.470 0.000 0.000 0.222 64 S C 1.547 176.206 174.600 0.098 0.000 0.985 64 S CA 0.096 58.326 58.200 0.050 0.000 0.921 64 S CB -0.096 63.142 63.200 0.065 0.000 0.772 64 S HN 0.184 nan 8.310 nan 0.000 0.529 65 L N 0.416 121.693 121.223 0.091 0.000 2.628 65 L HA 0.396 4.736 4.340 0.000 0.000 0.229 65 L C 0.496 177.518 176.870 0.252 0.000 1.137 65 L CA -0.118 54.835 54.840 0.187 0.000 0.909 65 L CB -0.218 41.934 42.059 0.155 0.000 1.137 65 L HN 0.255 nan 8.230 nan 0.000 0.470 66 M N 0.184 119.870 119.600 0.144 0.000 2.242 66 M HA 0.221 4.701 4.480 0.000 0.000 0.344 66 M C -0.684 175.791 176.300 0.293 0.000 1.140 66 M CA 0.280 55.629 55.300 0.083 0.000 1.160 66 M CB 0.737 33.342 32.600 0.008 0.000 1.491 66 M HN 0.133 nan 8.290 nan 0.000 0.459 67 W N 1.106 122.450 121.300 0.072 0.000 3.146 67 W HA 0.488 5.148 4.660 0.000 0.000 0.319 67 W C -1.976 174.633 176.519 0.150 0.000 1.258 67 W CA -1.024 56.380 57.345 0.099 0.000 1.189 67 W CB 0.478 29.936 29.460 -0.003 0.000 1.412 67 W HN 0.415 nan 8.180 nan 0.000 0.567 68 D N 2.585 123.196 120.400 0.352 0.000 2.347 68 D HA 0.344 4.984 4.640 0.000 0.000 0.235 68 D C -1.538 174.977 176.300 0.358 0.000 1.149 68 D CA -2.489 51.628 54.000 0.194 0.000 0.850 68 D CB 1.961 42.850 40.800 0.148 0.000 1.061 68 D HN 0.099 nan 8.370 nan 0.000 0.487 69 P HA -0.087 nan 4.420 nan 0.000 0.223 69 P C 0.932 178.336 177.300 0.174 0.000 1.144 69 P CA 0.571 63.821 63.100 0.251 0.000 0.783 69 P CB 0.305 31.975 31.700 -0.050 0.000 0.771 70 N N -0.299 118.454 118.700 0.087 0.000 2.364 70 N HA -0.125 4.615 4.740 0.000 0.000 0.183 70 N C 1.187 176.699 175.510 0.003 0.000 1.022 70 N CA 1.019 54.088 53.050 0.032 0.000 0.883 70 N CB -0.192 38.298 38.487 0.005 0.000 0.965 70 N HN 0.377 nan 8.380 nan 0.000 0.438 71 E N -1.184 119.023 120.200 0.012 0.000 2.474 71 E HA 0.039 4.389 4.350 0.000 0.000 0.195 71 E C -0.318 175.988 176.600 -0.489 0.000 1.039 71 E CA 0.103 56.364 56.400 -0.231 0.000 0.881 71 E CB 0.335 29.859 29.700 -0.292 0.000 0.970 71 E HN 0.357 nan 8.360 nan 0.000 0.486 72 Y N -0.393 119.931 120.300 0.039 0.000 2.658 72 Y HA 0.294 4.844 4.550 0.000 0.000 0.273 72 Y C 0.793 176.695 175.900 0.005 0.000 0.992 72 Y CA -0.454 57.642 58.100 -0.007 0.000 1.105 72 Y CB 1.264 39.689 38.460 -0.059 0.000 1.188 72 Y HN 0.028 nan 8.280 nan 0.000 0.616 73 G N 1.420 110.267 108.800 0.078 0.000 2.273 73 G HA2 -0.370 3.590 3.960 0.000 0.000 0.280 73 G HA3 -0.370 3.590 3.960 0.000 0.000 0.280 73 G C 0.414 175.355 174.900 0.069 0.000 1.047 73 G CA 0.558 45.685 45.100 0.045 0.000 0.869 73 G HN 0.597 nan 8.290 nan 0.000 0.502 74 N N -2.070 116.682 118.700 0.086 0.000 2.741 74 N HA -0.180 4.561 4.740 0.000 0.000 0.251 74 N C 0.566 176.143 175.510 0.113 0.000 1.112 74 N CA 1.501 54.594 53.050 0.071 0.000 0.750 74 N CB -1.133 37.373 38.487 0.032 0.000 1.119 74 N HN 0.765 nan 8.380 nan 0.000 0.561 75 I N 1.220 121.909 120.570 0.199 0.000 2.452 75 I HA -0.001 4.170 4.170 0.000 0.000 0.287 75 I C 1.777 178.143 176.117 0.415 0.000 1.079 75 I CA 0.462 61.918 61.300 0.260 0.000 1.387 75 I CB 0.843 38.970 38.000 0.211 0.000 1.404 75 I HN 0.139 nan 8.210 nan 0.000 0.522 76 T N 0.186 114.934 114.554 0.322 0.000 3.001 76 T HA 0.246 4.596 4.350 0.000 0.000 0.251 76 T C -0.190 174.772 174.700 0.436 0.000 1.040 76 T CA -0.193 62.078 62.100 0.284 0.000 0.985 76 T CB -0.132 68.815 68.868 0.131 0.000 1.011 76 T HN 0.731 nan 8.240 nan 0.000 0.509 77 D N 0.569 121.261 120.400 0.488 0.000 2.725 77 D HA 0.527 5.167 4.640 0.000 0.000 0.292 77 D C -1.073 175.448 176.300 0.369 0.000 1.288 77 D CA -1.136 53.101 54.000 0.395 0.000 0.784 77 D CB 0.404 41.281 40.800 0.128 0.000 1.308 77 D HN 0.266 nan 8.370 nan 0.000 0.429 78 F N -3.043 116.998 119.950 0.152 0.000 2.686 78 F HA 0.811 5.338 4.527 0.000 0.000 0.311 78 F C -0.966 174.870 175.800 0.060 0.000 1.128 78 F CA -1.361 56.674 58.000 0.058 0.000 0.946 78 F CB 1.279 40.263 39.000 -0.026 0.000 1.336 78 F HN 0.206 nan 8.300 nan 0.000 0.457 79 R N 0.776 121.421 120.500 0.242 0.000 2.404 79 R HA 0.746 5.086 4.340 0.000 0.000 0.291 79 R C -0.594 175.883 176.300 0.295 0.000 1.025 79 R CA -0.328 55.868 56.100 0.159 0.000 0.991 79 R CB 1.561 31.928 30.300 0.112 0.000 1.053 79 R HN 0.904 nan 8.270 nan 0.000 0.479 80 T N 0.071 114.754 114.554 0.215 0.000 2.868 80 T HA 0.287 4.637 4.350 0.000 0.000 0.306 80 T C -0.924 173.835 174.700 0.098 0.000 1.224 80 T CA -0.565 61.674 62.100 0.233 0.000 1.012 80 T CB 1.291 70.419 68.868 0.434 0.000 1.221 80 T HN 0.461 nan 8.240 nan 0.000 0.499 81 S N 1.422 117.154 115.700 0.053 0.000 2.549 81 S HA 0.385 4.855 4.470 0.000 0.000 0.286 81 S C 1.597 176.160 174.600 -0.062 0.000 1.314 81 S CA 0.198 58.399 58.200 0.002 0.000 1.062 81 S CB 0.285 63.476 63.200 -0.015 0.000 0.865 81 S HN 0.859 nan 8.310 nan 0.000 0.498 82 A N 4.738 127.501 122.820 -0.094 0.000 2.070 82 A HA 0.089 4.409 4.320 0.000 0.000 0.220 82 A C 2.209 179.674 177.584 -0.198 0.000 1.159 82 A CA 1.603 53.489 52.037 -0.251 0.000 0.656 82 A CB -0.963 17.745 19.000 -0.487 0.000 0.800 82 A HN 1.160 nan 8.150 nan 0.000 0.453 83 A N -0.370 122.373 122.820 -0.128 0.000 2.168 83 A HA -0.045 4.276 4.320 0.000 0.000 0.215 83 A C 1.436 178.940 177.584 -0.133 0.000 1.152 83 A CA 1.473 53.445 52.037 -0.109 0.000 0.716 83 A CB -0.350 18.608 19.000 -0.071 0.000 0.794 83 A HN 0.402 nan 8.150 nan 0.000 0.465 84 D N -0.306 119.976 120.400 -0.195 0.000 2.317 84 D HA 0.112 4.752 4.640 0.000 0.000 0.211 84 D C 0.787 176.876 176.300 -0.351 0.000 0.966 84 D CA 0.830 54.609 54.000 -0.368 0.000 0.876 84 D CB 0.012 40.450 40.800 -0.604 0.000 0.927 84 D HN 0.732 nan 8.370 nan 0.000 0.519 85 I N -4.817 115.664 120.570 -0.148 0.000 3.042 85 I HA 0.471 4.641 4.170 0.000 0.000 0.310 85 I C -0.771 175.434 176.117 0.146 0.000 1.117 85 I CA -1.571 59.756 61.300 0.044 0.000 1.003 85 I CB 1.695 39.773 38.000 0.130 0.000 1.228 85 I HN -0.224 nan 8.210 nan 0.000 0.443 86 W N 4.125 125.504 121.300 0.132 0.000 2.210 86 W HA 0.503 5.163 4.660 0.000 0.000 0.330 86 W C -0.226 176.336 176.519 0.072 0.000 1.334 86 W CA 0.717 58.139 57.345 0.129 0.000 1.227 86 W CB 0.867 30.500 29.460 0.289 0.000 1.178 86 W HN 0.783 nan 8.180 nan 0.000 0.560 87 T N 4.799 118.714 114.554 -1.065 0.000 2.906 87 T HA 0.584 4.934 4.350 0.000 0.000 0.295 87 T C -2.610 170.914 174.700 -1.959 0.000 1.061 87 T CA -2.231 59.108 62.100 -1.268 0.000 1.000 87 T CB 1.760 70.253 68.868 -0.626 0.000 1.103 87 T HN 0.307 nan 8.240 nan 0.000 0.486 88 P HA 0.225 nan 4.420 nan 0.000 0.272 88 P C -0.434 176.634 177.300 -0.387 0.000 1.223 88 P CA -0.160 62.388 63.100 -0.921 0.000 0.784 88 P CB 0.481 31.855 31.700 -0.543 0.000 0.923 89 D N 1.732 122.082 120.400 -0.083 0.000 3.110 89 D HA 0.090 4.730 4.640 0.000 0.000 0.254 89 D C 0.047 176.446 176.300 0.164 0.000 1.283 89 D CA -0.352 53.686 54.000 0.063 0.000 0.944 89 D CB -0.446 40.461 40.800 0.178 0.000 1.066 89 D HN 0.049 nan 8.370 nan 0.000 0.496 90 I N 1.439 122.080 120.570 0.120 0.000 2.517 90 I HA 0.130 4.300 4.170 0.000 0.000 0.285 90 I C 0.563 176.817 176.117 0.227 0.000 1.106 90 I CA 0.119 61.532 61.300 0.188 0.000 1.402 90 I CB 0.210 38.304 38.000 0.156 0.000 1.399 90 I HN 0.006 nan 8.210 nan 0.000 0.535 91 T N 4.970 119.678 114.554 0.256 0.000 2.893 91 T HA 0.654 5.004 4.350 0.000 0.000 0.291 91 T C 0.072 174.814 174.700 0.070 0.000 1.028 91 T CA -0.648 61.577 62.100 0.208 0.000 0.995 91 T CB 2.062 71.072 68.868 0.237 0.000 1.051 91 T HN 0.673 nan 8.240 nan 0.000 0.470 92 A N 1.313 124.110 122.820 -0.038 0.000 2.440 92 A HA 0.443 4.763 4.320 0.000 0.000 0.251 92 A C 0.077 177.619 177.584 -0.069 0.000 1.089 92 A CA -0.136 51.643 52.037 -0.429 0.000 0.779 92 A CB -0.099 18.652 19.000 -0.416 0.000 1.022 92 A HN 0.895 nan 8.150 nan 0.000 0.492 93 Y N 1.282 121.483 120.300 -0.165 0.000 2.523 93 Y HA 0.071 4.622 4.550 0.000 0.000 0.279 93 Y C 1.736 177.643 175.900 0.013 0.000 1.139 93 Y CA 0.606 58.725 58.100 0.032 0.000 1.296 93 Y CB 0.028 38.514 38.460 0.044 0.000 1.045 93 Y HN 0.714 nan 8.280 nan 0.000 0.538 94 S N -1.197 114.556 115.700 0.088 0.000 2.740 94 S HA 0.267 4.738 4.470 0.000 0.000 0.244 94 S C 0.102 174.766 174.600 0.107 0.000 1.101 94 S CA -0.521 57.737 58.200 0.097 0.000 1.123 94 S CB -0.460 62.804 63.200 0.107 0.000 1.012 94 S HN 0.134 nan 8.310 nan 0.000 0.491 95 S N 1.193 116.934 115.700 0.068 0.000 2.614 95 S HA 0.495 4.965 4.470 0.000 0.000 0.265 95 S C 0.985 175.625 174.600 0.065 0.000 1.303 95 S CA 0.304 58.558 58.200 0.089 0.000 1.000 95 S CB 1.032 64.259 63.200 0.045 0.000 0.935 95 S HN 0.686 nan 8.310 nan 0.000 0.551 96 T N -1.890 112.700 114.554 0.060 0.000 2.958 96 T HA 0.396 4.747 4.350 0.000 0.000 0.256 96 T C 0.430 175.138 174.700 0.014 0.000 0.983 96 T CA -0.506 61.610 62.100 0.027 0.000 0.924 96 T CB 0.065 68.941 68.868 0.014 0.000 1.136 96 T HN 0.505 nan 8.240 nan 0.000 0.506 97 R N 1.414 121.928 120.500 0.023 0.000 2.837 97 R HA 0.619 4.959 4.340 0.000 0.000 0.271 97 R C -3.161 173.145 176.300 0.010 0.000 0.993 97 R CA -2.292 53.815 56.100 0.012 0.000 0.931 97 R CB 0.454 30.764 30.300 0.016 0.000 1.206 97 R HN 0.083 nan 8.270 nan 0.000 0.474 98 P HA 0.086 nan 4.420 nan 0.000 0.268 98 P C -0.364 176.943 177.300 0.011 0.000 1.205 98 P CA -0.283 62.812 63.100 -0.007 0.000 0.771 98 P CB 0.499 32.190 31.700 -0.015 0.000 0.858 99 V N 4.156 124.081 119.914 0.019 0.000 2.572 99 V HA 0.026 4.146 4.120 0.000 0.000 0.291 99 V C 0.595 176.695 176.094 0.010 0.000 1.039 99 V CA 0.263 62.584 62.300 0.035 0.000 1.055 99 V CB 0.193 32.056 31.823 0.066 0.000 0.969 99 V HN 0.502 nan 8.190 nan 0.000 0.482 100 Q N 3.182 122.980 119.800 -0.003 0.000 2.290 100 Q HA 0.460 4.800 4.340 0.000 0.000 0.259 100 Q C -0.928 175.050 176.000 -0.037 0.000 0.941 100 Q CA -0.584 55.209 55.803 -0.017 0.000 0.912 100 Q CB 2.164 30.892 28.738 -0.017 0.000 1.244 100 Q HN 0.618 nan 8.270 nan 0.000 0.441 101 V N 5.278 125.176 119.914 -0.027 0.000 2.408 101 V HA 0.063 4.183 4.120 0.000 0.000 0.267 101 V C 0.899 176.971 176.094 -0.037 0.000 1.047 101 V CA 0.130 62.410 62.300 -0.034 0.000 0.937 101 V CB 0.586 32.405 31.823 -0.007 0.000 0.999 101 V HN 0.807 nan 8.190 nan 0.000 0.472 102 L N 3.635 124.826 121.223 -0.053 0.000 2.567 102 L HA 0.180 4.521 4.340 0.000 0.000 0.225 102 L C 1.089 177.936 176.870 -0.038 0.000 1.119 102 L CA 0.396 55.211 54.840 -0.042 0.000 0.871 102 L CB 0.132 42.164 42.059 -0.045 0.000 1.036 102 L HN 0.778 nan 8.230 nan 0.000 0.459 103 S N -1.279 114.393 115.700 -0.047 0.000 2.634 103 S HA 0.688 5.158 4.470 0.000 0.000 0.296 103 S C -2.703 171.879 174.600 -0.030 0.000 1.104 103 S CA -1.357 56.810 58.200 -0.055 0.000 0.920 103 S CB 1.801 64.938 63.200 -0.104 0.000 1.111 103 S HN -0.224 nan 8.310 nan 0.000 0.493 104 P HA 0.255 nan 4.420 nan 0.000 0.270 104 P C -1.090 176.245 177.300 0.058 0.000 1.223 104 P CA -0.206 62.903 63.100 0.015 0.000 0.785 104 P CB 0.150 31.855 31.700 0.009 0.000 0.923 105 Q N 1.334 121.206 119.800 0.120 0.000 2.571 105 Q HA 0.469 4.809 4.340 0.000 0.000 0.243 105 Q C -0.766 175.385 176.000 0.251 0.000 1.055 105 Q CA -0.050 55.925 55.803 0.286 0.000 0.815 105 Q CB 0.306 29.210 28.738 0.277 0.000 1.151 105 Q HN 0.402 nan 8.270 nan 0.000 0.519 106 I N 1.277 122.020 120.570 0.289 0.000 2.499 106 I HA 0.569 4.739 4.170 0.000 0.000 0.288 106 I C -0.376 175.880 176.117 0.231 0.000 1.048 106 I CA -0.797 60.604 61.300 0.169 0.000 1.062 106 I CB 1.877 39.935 38.000 0.097 0.000 1.238 106 I HN 0.401 nan 8.210 nan 0.000 0.426 107 A N 5.989 128.879 122.820 0.118 0.000 2.269 107 A HA 0.845 5.165 4.320 0.000 0.000 0.319 107 A C -0.626 176.944 177.584 -0.023 0.000 1.110 107 A CA -0.494 51.586 52.037 0.072 0.000 0.847 107 A CB 1.266 20.220 19.000 -0.076 0.000 1.161 107 A HN 0.433 nan 8.150 nan 0.000 0.497 108 V N 1.424 121.281 119.914 -0.094 0.000 2.409 108 V HA 0.403 4.523 4.120 0.000 0.000 0.291 108 V C -0.494 175.435 176.094 -0.276 0.000 1.020 108 V CA -0.452 61.750 62.300 -0.164 0.000 0.848 108 V CB 1.276 33.033 31.823 -0.111 0.000 0.990 108 V HN 0.597 nan 8.190 nan 0.000 0.430 109 V N 4.166 123.816 119.914 -0.440 0.000 2.398 109 V HA 0.495 4.616 4.120 0.000 0.000 0.286 109 V C 0.388 176.323 176.094 -0.266 0.000 1.026 109 V CA -0.244 61.796 62.300 -0.434 0.000 0.868 109 V CB 1.802 33.254 31.823 -0.618 0.000 0.982 109 V HN 0.925 nan 8.190 nan 0.000 0.443 110 T N 2.591 117.017 114.554 -0.213 0.000 2.929 110 T HA 0.294 4.644 4.350 0.000 0.000 0.284 110 T C 1.165 175.526 174.700 -0.565 0.000 1.014 110 T CA -0.116 61.838 62.100 -0.243 0.000 1.051 110 T CB 1.118 69.813 68.868 -0.288 0.000 1.028 110 T HN 0.983 nan 8.240 nan 0.000 0.485 111 H N 0.766 119.241 119.070 -0.991 0.000 2.489 111 H HA -0.103 4.453 4.556 0.000 0.000 0.295 111 H C 1.448 176.236 175.328 -0.899 0.000 1.082 111 H CA 1.798 56.732 56.048 -1.857 0.000 1.295 111 H CB -0.176 28.611 29.762 -1.624 0.000 1.380 111 H HN 0.571 nan 8.280 nan 0.000 0.548 112 D N -0.246 119.579 120.400 -0.959 0.000 2.363 112 D HA 0.027 4.667 4.640 0.000 0.000 0.220 112 D C 1.766 177.868 176.300 -0.330 0.000 0.994 112 D CA 0.776 54.447 54.000 -0.548 0.000 0.890 112 D CB -0.432 40.068 40.800 -0.500 0.000 0.906 112 D HN 0.678 nan 8.370 nan 0.000 0.530 113 G N 0.064 108.675 108.800 -0.315 0.000 2.179 113 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 113 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 113 G C 0.293 175.078 174.900 -0.192 0.000 0.990 113 G CA 0.260 45.263 45.100 -0.162 0.000 0.646 113 G HN 0.798 nan 8.290 nan 0.000 0.517 114 S N -0.473 115.072 115.700 -0.259 0.000 2.565 114 S HA 0.711 5.181 4.470 0.000 0.000 0.276 114 S C 0.040 174.409 174.600 -0.385 0.000 1.326 114 S CA -0.128 57.895 58.200 -0.295 0.000 1.045 114 S CB 2.549 65.594 63.200 -0.258 0.000 0.918 114 S HN 1.098 nan 8.310 nan 0.000 0.505 115 V N 4.168 123.713 119.914 -0.615 0.000 2.604 115 V HA 0.545 4.665 4.120 0.000 0.000 0.305 115 V C -0.231 175.416 176.094 -0.744 0.000 1.043 115 V CA -0.695 61.142 62.300 -0.773 0.000 0.888 115 V CB 1.761 32.832 31.823 -1.253 0.000 0.995 115 V HN 1.009 nan 8.190 nan 0.000 0.429 116 M N 5.019 124.354 119.600 -0.441 0.000 2.326 116 M HA 0.625 5.106 4.480 0.000 0.000 0.306 116 M C -2.287 173.978 176.300 -0.058 0.000 1.054 116 M CA -0.567 54.585 55.300 -0.247 0.000 0.922 116 M CB 1.994 34.499 32.600 -0.158 0.000 1.632 116 M HN 0.696 nan 8.290 nan 0.000 0.436 117 F N 6.578 126.439 119.950 -0.148 0.000 2.562 117 F HA 0.580 5.107 4.527 0.000 0.000 0.319 117 F C -1.642 174.148 175.800 -0.016 0.000 1.154 117 F CA -0.936 57.040 58.000 -0.040 0.000 0.931 117 F CB 1.140 40.204 39.000 0.107 0.000 1.198 117 F HN 0.465 nan 8.300 nan 0.000 0.444 118 I N 8.159 128.456 120.570 -0.455 0.000 2.782 118 I HA 0.251 4.421 4.170 0.000 0.000 0.279 118 I C -2.522 173.283 176.117 -0.521 0.000 1.247 118 I CA -1.546 59.498 61.300 -0.427 0.000 1.062 118 I CB 0.913 38.759 38.000 -0.257 0.000 1.421 118 I HN 0.302 nan 8.210 nan 0.000 0.558 119 P HA 0.292 nan 4.420 nan 0.000 0.279 119 P C -0.372 176.800 177.300 -0.213 0.000 1.239 119 P CA -0.135 62.696 63.100 -0.449 0.000 0.789 119 P CB 1.682 33.099 31.700 -0.471 0.000 0.933 120 A N 3.561 126.297 122.820 -0.139 0.000 2.309 120 A HA 0.499 4.819 4.320 0.000 0.000 0.298 120 A C -0.139 177.364 177.584 -0.135 0.000 1.165 120 A CA -0.326 51.707 52.037 -0.006 0.000 0.821 120 A CB 0.514 19.569 19.000 0.091 0.000 1.102 120 A HN 0.591 nan 8.150 nan 0.000 0.500 121 Q N 0.667 120.283 119.800 -0.306 0.000 2.416 121 Q HA 0.442 4.782 4.340 0.000 0.000 0.281 121 Q C -0.941 174.812 176.000 -0.411 0.000 1.067 121 Q CA -0.813 54.766 55.803 -0.373 0.000 0.809 121 Q CB 2.895 31.357 28.738 -0.460 0.000 1.418 121 Q HN 0.762 nan 8.270 nan 0.000 0.411 122 R N 1.761 122.146 120.500 -0.192 0.000 2.393 122 R HA 0.566 4.906 4.340 0.000 0.000 0.310 122 R C -1.624 174.686 176.300 0.016 0.000 0.968 122 R CA -0.599 55.451 56.100 -0.082 0.000 0.867 122 R CB 0.901 31.181 30.300 -0.033 0.000 1.124 122 R HN 0.528 nan 8.270 nan 0.000 0.450 123 L N 2.226 123.539 121.223 0.151 0.000 2.386 123 L HA 0.462 4.802 4.340 0.000 0.000 0.271 123 L C -1.208 175.814 176.870 0.254 0.000 0.993 123 L CA -0.059 54.933 54.840 0.253 0.000 0.819 123 L CB 2.461 44.798 42.059 0.464 0.000 1.294 123 L HN 0.482 nan 8.230 nan 0.000 0.414 124 S N 4.571 120.385 115.700 0.191 0.000 2.451 124 S HA 0.828 5.298 4.470 0.000 0.000 0.301 124 S C -0.869 173.860 174.600 0.215 0.000 1.116 124 S CA -0.344 57.938 58.200 0.136 0.000 1.093 124 S CB 0.673 63.900 63.200 0.046 0.000 1.017 124 S HN 0.535 nan 8.310 nan 0.000 0.482 125 F N -0.144 119.802 119.950 -0.008 0.000 2.754 125 F HA 0.676 5.203 4.527 0.000 0.000 0.320 125 F C -1.099 174.691 175.800 -0.017 0.000 1.156 125 F CA -1.645 56.341 58.000 -0.023 0.000 0.950 125 F CB 0.971 39.939 39.000 -0.053 0.000 1.388 125 F HN 0.275 nan 8.300 nan 0.000 0.485 126 M N 2.735 122.381 119.600 0.077 0.000 2.143 126 M HA 0.393 4.873 4.480 0.000 0.000 0.348 126 M C -1.053 175.204 176.300 -0.072 0.000 1.375 126 M CA -0.178 55.108 55.300 -0.023 0.000 1.124 126 M CB 0.685 33.325 32.600 0.067 0.000 1.669 126 M HN 0.673 nan 8.290 nan 0.000 0.469 127 c N 3.983 122.462 118.600 -0.203 0.000 2.620 127 c HA 0.303 4.873 4.570 0.000 0.000 0.356 127 c C -0.914 173.129 174.090 -0.077 0.000 1.082 127 c CA -0.909 55.331 56.329 -0.147 0.000 1.293 127 c CB 0.912 43.197 42.510 -0.375 0.000 1.836 127 c HN 0.856 nan 8.230 nan 0.000 0.453 128 D N 7.113 127.499 120.400 -0.022 0.000 2.374 128 D HA 0.293 4.933 4.640 0.000 0.000 0.240 128 D C -1.245 175.040 176.300 -0.025 0.000 1.229 128 D CA -1.739 52.248 54.000 -0.022 0.000 0.895 128 D CB 1.287 42.079 40.800 -0.014 0.000 1.046 128 D HN 0.519 nan 8.370 nan 0.000 0.498 129 P HA 0.035 nan 4.420 nan 0.000 0.255 129 P C 0.023 177.272 177.300 -0.085 0.000 1.357 129 P CA -0.258 62.811 63.100 -0.052 0.000 0.839 129 P CB -0.153 31.550 31.700 0.005 0.000 1.356 130 T N 0.984 115.502 114.554 -0.061 0.000 2.866 130 T HA 0.281 4.631 4.350 0.000 0.000 0.293 130 T C 1.455 176.103 174.700 -0.087 0.000 1.005 130 T CA 1.899 63.966 62.100 -0.055 0.000 1.162 130 T CB -0.349 68.497 68.868 -0.037 0.000 0.968 130 T HN 0.426 nan 8.240 nan 0.000 0.530 131 G N 2.651 111.403 108.800 -0.079 0.000 2.179 131 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 131 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 131 G C 1.036 175.860 174.900 -0.125 0.000 0.990 131 G CA 0.168 45.212 45.100 -0.094 0.000 0.646 131 G HN 0.686 nan 8.290 nan 0.000 0.517 132 V N 1.828 121.662 119.914 -0.134 0.000 2.427 132 V HA -0.019 4.101 4.120 0.000 0.000 0.248 132 V C 2.387 178.476 176.094 -0.008 0.000 1.051 132 V CA 2.998 65.221 62.300 -0.128 0.000 1.048 132 V CB -0.114 31.680 31.823 -0.048 0.000 0.666 132 V HN 0.624 nan 8.190 nan 0.000 0.456 133 D N -0.078 120.326 120.400 0.006 0.000 2.340 133 D HA 0.022 4.662 4.640 0.000 0.000 0.220 133 D C 1.200 177.497 176.300 -0.005 0.000 1.039 133 D CA 0.797 54.806 54.000 0.016 0.000 0.866 133 D CB -0.289 40.523 40.800 0.019 0.000 0.913 133 D HN 0.590 nan 8.370 nan 0.000 0.523 134 S N -0.291 115.395 115.700 -0.023 0.000 2.681 134 S HA 0.167 4.638 4.470 0.000 0.000 0.270 134 S C 1.080 175.665 174.600 -0.025 0.000 1.209 134 S CA -0.400 57.785 58.200 -0.025 0.000 0.988 134 S CB 2.128 65.307 63.200 -0.035 0.000 1.006 134 S HN 0.163 nan 8.310 nan 0.000 0.558 135 E N -0.013 120.174 120.200 -0.022 0.000 2.230 135 E HA -0.074 4.276 4.350 0.000 0.000 0.192 135 E C 1.190 177.774 176.600 -0.026 0.000 0.987 135 E CA 0.628 57.017 56.400 -0.018 0.000 0.841 135 E CB -0.131 29.561 29.700 -0.013 0.000 0.783 135 E HN 0.729 nan 8.360 nan 0.000 0.481 136 E N 0.832 121.011 120.200 -0.034 0.000 2.358 136 E HA 0.085 4.435 4.350 0.000 0.000 0.195 136 E C 1.193 177.755 176.600 -0.064 0.000 1.010 136 E CA 0.746 57.122 56.400 -0.040 0.000 0.856 136 E CB -0.047 29.631 29.700 -0.037 0.000 0.795 136 E HN 0.348 nan 8.360 nan 0.000 0.504 137 G N 1.119 109.868 108.800 -0.086 0.000 2.828 137 G HA2 -0.043 3.917 3.960 0.000 0.000 0.463 137 G HA3 -0.043 3.917 3.960 0.000 0.000 0.463 137 G C -0.314 174.446 174.900 -0.233 0.000 1.394 137 G CA -0.350 44.656 45.100 -0.156 0.000 0.862 137 G HN 0.536 nan 8.290 nan 0.000 0.540 138 A N -0.786 121.761 122.820 -0.455 0.000 2.294 138 A HA 0.939 5.259 4.320 0.000 0.000 0.330 138 A C 0.315 177.660 177.584 -0.398 0.000 1.133 138 A CA 0.513 52.255 52.037 -0.491 0.000 0.836 138 A CB 1.535 20.083 19.000 -0.753 0.000 1.190 138 A HN 1.655 nan 8.150 nan 0.000 0.492 139 T N 0.940 115.393 114.554 -0.167 0.000 2.906 139 T HA 0.490 4.840 4.350 0.000 0.000 0.302 139 T C -0.826 173.927 174.700 0.088 0.000 1.002 139 T CA -0.192 61.906 62.100 -0.003 0.000 0.988 139 T CB 0.343 69.210 68.868 -0.003 0.000 0.972 139 T HN 0.722 nan 8.240 nan 0.000 0.447 140 c N 2.356 121.091 118.600 0.225 0.000 2.771 140 c HA 1.049 5.619 4.570 0.000 0.000 0.333 140 c C 0.023 174.247 174.090 0.224 0.000 1.267 140 c CA -0.516 55.964 56.329 0.251 0.000 1.721 140 c CB 1.361 44.084 42.510 0.354 0.000 2.222 140 c HN 1.056 nan 8.230 nan 0.000 0.485 141 A N 0.301 123.246 122.820 0.209 0.000 2.574 141 A HA 0.824 5.144 4.320 0.000 0.000 0.297 141 A C -1.587 175.972 177.584 -0.042 0.000 1.062 141 A CA -0.405 51.661 52.037 0.050 0.000 0.686 141 A CB 1.485 20.505 19.000 0.034 0.000 1.285 141 A HN 1.559 nan 8.150 nan 0.000 0.403 142 V N 1.701 121.461 119.914 -0.256 0.000 2.851 142 V HA 0.604 4.724 4.120 0.000 0.000 0.307 142 V C -1.134 174.719 176.094 -0.403 0.000 1.129 142 V CA -0.723 61.320 62.300 -0.429 0.000 0.932 142 V CB 1.981 33.231 31.823 -0.954 0.000 1.024 142 V HN 0.927 nan 8.190 nan 0.000 0.426 143 K N 5.392 125.575 120.400 -0.362 0.000 2.118 143 K HA 0.651 4.971 4.320 0.000 0.000 0.267 143 K C -1.520 174.646 176.600 -0.723 0.000 0.991 143 K CA -0.181 55.924 56.287 -0.303 0.000 0.916 143 K CB 1.630 34.095 32.500 -0.058 0.000 1.041 143 K HN 0.559 nan 8.250 nan 0.000 0.455 144 F N 0.059 119.794 119.950 -0.359 0.000 2.540 144 F HA 0.606 5.133 4.527 0.000 0.000 0.317 144 F C 0.599 176.184 175.800 -0.357 0.000 1.104 144 F CA -0.432 57.360 58.000 -0.347 0.000 0.913 144 F CB 2.588 41.583 39.000 -0.008 0.000 1.170 144 F HN 0.667 nan 8.300 nan 0.000 0.450 145 G N 0.304 108.974 108.800 -0.217 0.000 2.495 145 G HA2 0.386 4.346 3.960 0.000 0.000 0.294 145 G HA3 0.386 4.346 3.960 0.000 0.000 0.294 145 G C -1.609 173.468 174.900 0.295 0.000 1.397 145 G CA -0.899 44.251 45.100 0.082 0.000 0.790 145 G HN 0.599 nan 8.290 nan 0.000 0.486 146 S N -0.555 115.362 115.700 0.361 0.000 2.560 146 S HA 0.113 4.583 4.470 0.000 0.000 0.284 146 S C 0.945 175.855 174.600 0.517 0.000 1.327 146 S CA 0.000 58.450 58.200 0.415 0.000 1.055 146 S CB 0.285 63.738 63.200 0.422 0.000 0.868 146 S HN 0.594 nan 8.310 nan 0.000 0.506 147 W N 4.499 125.959 121.300 0.267 0.000 2.494 147 W HA 0.024 4.684 4.660 0.000 0.000 0.286 147 W C 1.249 177.825 176.519 0.094 0.000 1.218 147 W CA 1.273 58.733 57.345 0.191 0.000 1.313 147 W CB 0.060 29.597 29.460 0.129 0.000 1.105 147 W HN 0.709 nan 8.180 nan 0.000 0.561 148 V N -2.912 117.081 119.914 0.131 0.000 3.556 148 V HA 0.274 4.394 4.120 0.000 0.000 0.287 148 V C -0.603 175.387 176.094 -0.174 0.000 1.422 148 V CA -0.133 62.100 62.300 -0.112 0.000 1.038 148 V CB -0.904 30.816 31.823 -0.171 0.000 0.850 148 V HN -0.042 nan 8.190 nan 0.000 0.437 149 Y N 2.223 122.616 120.300 0.155 0.000 2.360 149 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 149 Y C 1.068 177.018 175.900 0.083 0.000 1.039 149 Y CA -0.090 58.081 58.100 0.118 0.000 1.109 149 Y CB 1.824 40.360 38.460 0.128 0.000 1.201 149 Y HN 0.282 nan 8.280 nan 0.000 0.458 150 S N 0.579 116.325 115.700 0.076 0.000 2.652 150 S HA 0.301 4.771 4.470 0.000 0.000 0.267 150 S C 1.506 175.966 174.600 -0.234 0.000 1.201 150 S CA -0.212 57.739 58.200 -0.416 0.000 0.996 150 S CB 0.791 63.536 63.200 -0.758 0.000 1.054 150 S HN 0.919 nan 8.310 nan 0.000 0.561 151 G N -0.457 108.085 108.800 -0.430 0.000 2.509 151 G HA2 -0.029 3.931 3.960 0.000 0.000 0.218 151 G HA3 -0.029 3.931 3.960 0.000 0.000 0.218 151 G C 0.708 175.615 174.900 0.012 0.000 1.124 151 G CA 0.219 45.200 45.100 -0.198 0.000 0.776 151 G HN 0.585 nan 8.290 nan 0.000 0.547 152 F N 0.643 120.525 119.950 -0.113 0.000 2.558 152 F HA 0.213 4.741 4.527 0.000 0.000 0.298 152 F C 2.296 178.080 175.800 -0.027 0.000 1.119 152 F CA 0.284 58.249 58.000 -0.057 0.000 1.451 152 F CB 0.013 38.982 39.000 -0.052 0.000 1.091 152 F HN 0.223 nan 8.300 nan 0.000 0.563 153 E N -0.570 119.728 120.200 0.164 0.000 2.207 153 E HA 0.261 4.611 4.350 0.000 0.000 0.197 153 E C 0.243 176.832 176.600 -0.017 0.000 0.914 153 E CA 0.408 56.856 56.400 0.080 0.000 0.914 153 E CB 0.673 30.484 29.700 0.185 0.000 0.893 153 E HN 0.053 nan 8.360 nan 0.000 0.479 154 I N 1.673 122.256 120.570 0.021 0.000 2.389 154 I HA 0.237 4.407 4.170 0.000 0.000 0.288 154 I C -0.986 175.167 176.117 0.060 0.000 0.999 154 I CA -0.817 60.495 61.300 0.020 0.000 1.129 154 I CB 1.588 39.614 38.000 0.043 0.000 1.288 154 I HN -0.021 nan 8.210 nan 0.000 0.444 155 D N 7.144 127.579 120.400 0.058 0.000 2.193 155 D HA 0.461 5.101 4.640 0.000 0.000 0.244 155 D C -0.544 175.801 176.300 0.074 0.000 1.064 155 D CA -0.182 53.856 54.000 0.062 0.000 0.845 155 D CB 1.432 42.267 40.800 0.058 0.000 1.148 155 D HN 0.300 nan 8.370 nan 0.000 0.464 156 L N 2.687 123.956 121.223 0.077 0.000 2.439 156 L HA 0.487 4.827 4.340 0.000 0.000 0.259 156 L C 0.259 177.168 176.870 0.066 0.000 1.129 156 L CA -0.530 54.358 54.840 0.080 0.000 0.803 156 L CB 0.897 43.012 42.059 0.092 0.000 1.161 156 L HN 0.272 nan 8.230 nan 0.000 0.462 157 K N -0.298 120.138 120.400 0.060 0.000 2.562 157 K HA 0.460 4.781 4.320 0.000 0.000 0.267 157 K C -1.094 175.528 176.600 0.037 0.000 0.938 157 K CA -0.529 55.787 56.287 0.047 0.000 0.840 157 K CB 2.096 34.624 32.500 0.046 0.000 1.390 157 K HN 0.676 nan 8.250 nan 0.000 0.428 158 T N -1.645 112.928 114.554 0.030 0.000 2.942 158 T HA 0.447 4.797 4.350 0.000 0.000 0.289 158 T C -0.113 174.596 174.700 0.015 0.000 1.044 158 T CA -0.676 61.436 62.100 0.020 0.000 1.023 158 T CB 1.432 70.317 68.868 0.029 0.000 1.123 158 T HN 0.390 nan 8.240 nan 0.000 0.512 159 D N -0.006 120.398 120.400 0.007 0.000 2.355 159 D HA 0.195 4.835 4.640 0.000 0.000 0.206 159 D C 0.647 176.952 176.300 0.008 0.000 1.010 159 D CA 0.773 54.776 54.000 0.005 0.000 0.875 159 D CB 0.851 41.650 40.800 -0.003 0.000 0.966 159 D HN 0.663 nan 8.370 nan 0.000 0.512 160 T N -0.441 114.120 114.554 0.012 0.000 2.816 160 T HA 0.203 4.553 4.350 0.000 0.000 0.299 160 T C -1.095 173.618 174.700 0.022 0.000 1.230 160 T CA -0.659 61.450 62.100 0.015 0.000 1.007 160 T CB 1.789 70.666 68.868 0.014 0.000 1.289 160 T HN -0.134 nan 8.240 nan 0.000 0.508 161 D N 1.008 121.422 120.400 0.022 0.000 2.398 161 D HA 0.178 4.818 4.640 0.000 0.000 0.210 161 D C 0.211 176.527 176.300 0.026 0.000 1.094 161 D CA -0.079 53.937 54.000 0.027 0.000 0.839 161 D CB 0.343 41.158 40.800 0.025 0.000 0.963 161 D HN 0.173 nan 8.370 nan 0.000 0.506 162 Q N 0.708 120.522 119.800 0.023 0.000 2.303 162 Q HA 0.377 4.717 4.340 0.000 0.000 0.257 162 Q C -0.803 175.214 176.000 0.028 0.000 0.941 162 Q CA -0.651 55.164 55.803 0.021 0.000 0.931 162 Q CB 1.950 30.697 28.738 0.016 0.000 1.215 162 Q HN -0.046 nan 8.270 nan 0.000 0.437 163 V N 3.493 123.424 119.914 0.028 0.000 2.555 163 V HA 0.036 4.156 4.120 0.000 0.000 0.286 163 V C 0.193 176.310 176.094 0.037 0.000 1.044 163 V CA -0.461 61.864 62.300 0.041 0.000 1.026 163 V CB 1.248 33.085 31.823 0.024 0.000 0.981 163 V HN 0.706 nan 8.190 nan 0.000 0.480 164 D N 4.440 124.870 120.400 0.051 0.000 2.346 164 D HA 0.110 4.750 4.640 0.000 0.000 0.260 164 D C 0.481 176.816 176.300 0.060 0.000 1.252 164 D CA 0.274 54.305 54.000 0.052 0.000 0.895 164 D CB 0.850 41.686 40.800 0.060 0.000 1.097 164 D HN 0.473 nan 8.370 nan 0.000 0.489 165 L N 2.909 124.165 121.223 0.054 0.000 2.728 165 L HA 0.031 4.371 4.340 0.000 0.000 0.238 165 L C 2.081 179.015 176.870 0.106 0.000 1.143 165 L CA -0.100 54.786 54.840 0.077 0.000 0.937 165 L CB 0.076 42.142 42.059 0.012 0.000 1.225 165 L HN 0.320 nan 8.230 nan 0.000 0.507 166 S N -2.032 113.718 115.700 0.083 0.000 2.515 166 S HA -0.041 4.430 4.470 0.000 0.000 0.231 166 S C 1.489 176.146 174.600 0.095 0.000 0.987 166 S CA 0.784 59.032 58.200 0.080 0.000 0.936 166 S CB -0.009 63.229 63.200 0.063 0.000 0.766 166 S HN 0.292 nan 8.310 nan 0.000 0.528 167 S N -0.208 115.553 115.700 0.101 0.000 2.578 167 S HA 0.302 4.772 4.470 0.000 0.000 0.231 167 S C -0.197 174.459 174.600 0.092 0.000 0.994 167 S CA -0.728 57.523 58.200 0.085 0.000 0.956 167 S CB -0.235 62.997 63.200 0.054 0.000 0.870 167 S HN 0.642 nan 8.310 nan 0.000 0.494 168 Y N 3.207 123.526 120.300 0.031 0.000 2.729 168 Y HA 0.021 4.571 4.550 0.000 0.000 0.331 168 Y C 0.206 176.173 175.900 0.112 0.000 1.208 168 Y CA -0.648 57.484 58.100 0.055 0.000 1.521 168 Y CB -0.013 38.471 38.460 0.040 0.000 1.233 168 Y HN 0.284 nan 8.280 nan 0.000 0.539 169 Y N 6.444 126.437 120.300 -0.513 0.000 2.804 169 Y HA 0.064 4.614 4.550 0.000 0.000 0.338 169 Y C 1.022 176.871 175.900 -0.084 0.000 1.252 169 Y CA -0.254 57.679 58.100 -0.278 0.000 1.576 169 Y CB 0.348 38.610 38.460 -0.331 0.000 1.223 169 Y HN 0.790 nan 8.280 nan 0.000 0.536 170 A N 3.722 126.419 122.820 -0.204 0.000 2.019 170 A HA -0.095 4.225 4.320 0.000 0.000 0.219 170 A C 1.782 179.126 177.584 -0.400 0.000 1.164 170 A CA 1.698 53.623 52.037 -0.187 0.000 0.644 170 A CB -0.304 18.642 19.000 -0.090 0.000 0.805 170 A HN 0.631 nan 8.150 nan 0.000 0.449 171 S N -0.285 114.801 115.700 -1.023 0.000 2.588 171 S HA 0.238 4.708 4.470 0.000 0.000 0.245 171 S C 0.526 174.690 174.600 -0.726 0.000 1.021 171 S CA -0.024 57.702 58.200 -0.791 0.000 1.006 171 S CB -0.117 62.723 63.200 -0.600 0.000 0.830 171 S HN 0.525 nan 8.310 nan 0.000 0.468 172 S N 1.583 116.952 115.700 -0.552 0.000 2.569 172 S HA 0.090 4.560 4.470 0.000 0.000 0.274 172 S C 1.416 176.015 174.600 -0.001 0.000 1.353 172 S CA -0.062 58.133 58.200 -0.009 0.000 1.023 172 S CB 0.425 63.713 63.200 0.147 0.000 0.876 172 S HN 0.273 nan 8.310 nan 0.000 0.540 173 K N 1.524 121.928 120.400 0.006 0.000 2.365 173 K HA -0.005 4.315 4.320 0.000 0.000 0.199 173 K C -0.576 175.746 176.600 -0.463 0.000 1.045 173 K CA 0.925 57.062 56.287 -0.251 0.000 0.962 173 K CB -0.085 32.200 32.500 -0.358 0.000 0.759 173 K HN 0.631 nan 8.250 nan 0.000 0.469 174 Y N 1.156 121.562 120.300 0.177 0.000 2.391 174 Y HA 0.158 4.708 4.550 0.000 0.000 0.341 174 Y C -0.024 176.019 175.900 0.239 0.000 0.965 174 Y CA -1.462 56.773 58.100 0.226 0.000 1.067 174 Y CB 1.371 40.003 38.460 0.287 0.000 1.199 174 Y HN -0.011 nan 8.280 nan 0.000 0.450 175 E N 2.939 123.306 120.200 0.277 0.000 2.242 175 E HA 0.496 4.846 4.350 0.000 0.000 0.275 175 E C -0.996 175.640 176.600 0.060 0.000 1.002 175 E CA -0.729 55.745 56.400 0.123 0.000 0.841 175 E CB 1.493 31.232 29.700 0.065 0.000 1.109 175 E HN 0.408 nan 8.360 nan 0.000 0.394 176 I N 4.351 124.809 120.570 -0.187 0.000 2.325 176 I HA 0.029 4.199 4.170 0.000 0.000 0.291 176 I C 1.103 177.176 176.117 -0.073 0.000 1.019 176 I CA -0.300 60.902 61.300 -0.164 0.000 1.302 176 I CB 0.844 38.587 38.000 -0.429 0.000 1.401 176 I HN 0.788 nan 8.210 nan 0.000 0.485 177 L N 4.427 125.653 121.223 0.004 0.000 2.162 177 L HA 0.008 4.348 4.340 0.000 0.000 0.205 177 L C 0.866 177.729 176.870 -0.012 0.000 1.086 177 L CA 0.756 55.593 54.840 -0.004 0.000 0.778 177 L CB -0.255 41.807 42.059 0.006 0.000 0.928 177 L HN 0.791 nan 8.230 nan 0.000 0.446 178 S N -1.058 114.641 115.700 -0.001 0.000 2.543 178 S HA 0.745 5.216 4.470 0.000 0.000 0.274 178 S C -1.257 173.342 174.600 -0.001 0.000 1.149 178 S CA -0.320 57.876 58.200 -0.006 0.000 0.866 178 S CB 2.154 65.355 63.200 0.002 0.000 1.111 178 S HN 0.121 nan 8.310 nan 0.000 0.457 179 A N 1.912 124.724 122.820 -0.012 0.000 2.402 179 A HA 0.878 5.198 4.320 0.000 0.000 0.291 179 A C -0.160 177.418 177.584 -0.011 0.000 1.051 179 A CA -0.229 51.798 52.037 -0.017 0.000 0.716 179 A CB 1.288 20.267 19.000 -0.036 0.000 1.223 179 A HN 1.896 nan 8.150 nan 0.000 0.425 180 T N -0.204 114.342 114.554 -0.012 0.000 2.916 180 T HA 0.778 5.128 4.350 0.000 0.000 0.292 180 T C -0.851 173.848 174.700 -0.001 0.000 1.055 180 T CA -0.648 61.453 62.100 0.001 0.000 1.009 180 T CB 1.711 70.584 68.868 0.008 0.000 1.118 180 T HN 1.040 nan 8.240 nan 0.000 0.497 181 Q N 0.535 120.351 119.800 0.026 0.000 2.274 181 Q HA 0.629 4.969 4.340 0.000 0.000 0.268 181 Q C -1.655 174.378 176.000 0.055 0.000 1.015 181 Q CA -0.962 54.873 55.803 0.053 0.000 0.775 181 Q CB 1.880 30.690 28.738 0.119 0.000 1.256 181 Q HN 0.709 nan 8.270 nan 0.000 0.442 182 T N 1.260 115.847 114.554 0.056 0.000 3.011 182 T HA 0.389 4.739 4.350 0.000 0.000 0.303 182 T C -0.695 174.039 174.700 0.057 0.000 0.997 182 T CA -0.780 61.349 62.100 0.048 0.000 1.007 182 T CB 1.685 70.574 68.868 0.035 0.000 1.017 182 T HN 0.651 nan 8.240 nan 0.000 0.443 183 R N 2.370 122.902 120.500 0.054 0.000 2.543 183 R HA 0.301 4.641 4.340 0.000 0.000 0.277 183 R C -0.650 175.680 176.300 0.050 0.000 1.074 183 R CA 0.080 56.215 56.100 0.058 0.000 1.076 183 R CB 0.492 30.823 30.300 0.051 0.000 0.993 183 R HN 0.668 nan 8.270 nan 0.000 0.459 184 Q N 2.537 122.370 119.800 0.054 0.000 2.315 184 Q HA 0.379 4.719 4.340 0.000 0.000 0.273 184 Q C -1.522 174.497 176.000 0.032 0.000 1.053 184 Q CA -1.009 54.819 55.803 0.043 0.000 0.817 184 Q CB 3.020 31.788 28.738 0.050 0.000 1.326 184 Q HN 0.369 nan 8.270 nan 0.000 0.423 185 V N 2.042 121.961 119.914 0.009 0.000 2.495 185 V HA 0.476 4.596 4.120 0.000 0.000 0.298 185 V C -0.696 175.363 176.094 -0.059 0.000 1.031 185 V CA -0.669 61.614 62.300 -0.029 0.000 0.871 185 V CB 1.651 33.460 31.823 -0.023 0.000 0.988 185 V HN 0.736 nan 8.190 nan 0.000 0.432 186 Q N 2.985 122.697 119.800 -0.147 0.000 2.315 186 Q HA 0.525 4.866 4.340 0.000 0.000 0.273 186 Q C -1.256 174.515 176.000 -0.381 0.000 1.053 186 Q CA -0.733 54.930 55.803 -0.234 0.000 0.817 186 Q CB 2.751 31.285 28.738 -0.340 0.000 1.326 186 Q HN 0.741 nan 8.270 nan 0.000 0.423 187 H N 0.872 119.785 119.070 -0.262 0.000 2.482 187 H HA 0.366 4.922 4.556 0.000 0.000 0.344 187 H C -1.001 174.136 175.328 -0.319 0.000 1.151 187 H CA -0.060 55.874 56.048 -0.190 0.000 1.300 187 H CB 1.127 30.844 29.762 -0.075 0.000 1.494 187 H HN 0.578 nan 8.280 nan 0.000 0.542 188 Y N -0.418 119.952 120.300 0.117 0.000 2.446 188 Y HA 0.025 4.575 4.550 0.000 0.000 0.345 188 Y C 1.539 177.445 175.900 0.010 0.000 0.984 188 Y CA -0.689 57.406 58.100 -0.009 0.000 1.058 188 Y CB 1.985 40.342 38.460 -0.173 0.000 1.220 188 Y HN 0.595 nan 8.280 nan 0.000 0.455 189 S N 0.549 116.356 115.700 0.177 0.000 2.402 189 S HA -0.255 4.215 4.470 0.000 0.000 0.233 189 S C 1.960 176.596 174.600 0.059 0.000 1.030 189 S CA 1.870 60.122 58.200 0.086 0.000 1.003 189 S CB -0.465 62.764 63.200 0.050 0.000 0.813 189 S HN 0.925 nan 8.310 nan 0.000 0.477 190 C N -0.128 119.195 119.300 0.038 0.000 2.432 190 C HA 0.233 4.694 4.460 0.000 0.000 0.280 190 C C 0.977 175.993 174.990 0.043 0.000 1.353 190 C CA -1.324 57.697 59.018 0.006 0.000 1.766 190 C CB -1.703 26.002 27.740 -0.059 0.000 1.924 190 C HN 0.511 nan 8.230 nan 0.000 0.509 191 C N 0.480 119.839 119.300 0.098 0.000 2.701 191 C HA 0.460 4.920 4.460 0.000 0.000 0.336 191 C C -1.557 173.544 174.990 0.185 0.000 1.123 191 C CA -0.572 58.529 59.018 0.138 0.000 1.326 191 C CB 1.612 29.464 27.740 0.187 0.000 1.833 191 C HN 0.276 nan 8.230 nan 0.000 0.473 192 P HA 0.000 nan 4.420 nan 0.000 0.236 192 P C 0.066 177.471 177.300 0.175 0.000 1.177 192 P CA 0.869 64.071 63.100 0.170 0.000 0.773 192 P CB 0.334 32.107 31.700 0.122 0.000 0.878 193 E N 2.526 122.741 120.200 0.025 0.000 2.398 193 E HA 0.144 4.494 4.350 0.000 0.000 0.263 193 E C -2.044 174.245 176.600 -0.518 0.000 1.046 193 E CA -1.774 54.389 56.400 -0.396 0.000 0.908 193 E CB -0.608 28.784 29.700 -0.513 0.000 0.963 193 E HN 0.305 nan 8.360 nan 0.000 0.431 194 P HA 0.154 nan 4.420 nan 0.000 0.278 194 P C -1.234 175.570 177.300 -0.826 0.000 1.258 194 P CA -0.303 62.201 63.100 -0.994 0.000 0.811 194 P CB 0.558 31.773 31.700 -0.808 0.000 1.063 195 Y N -0.284 119.782 120.300 -0.390 0.000 2.512 195 Y HA 0.563 5.113 4.550 0.000 0.000 0.348 195 Y C 0.269 176.116 175.900 -0.090 0.000 0.990 195 Y CA -0.656 57.348 58.100 -0.159 0.000 1.033 195 Y CB 2.089 40.527 38.460 -0.037 0.000 1.259 195 Y HN 0.110 nan 8.280 nan 0.000 0.461 196 I N 3.666 124.331 120.570 0.158 0.000 2.533 196 I HA 0.380 4.550 4.170 0.000 0.000 0.290 196 I C -1.318 174.917 176.117 0.197 0.000 1.056 196 I CA -0.642 60.732 61.300 0.123 0.000 1.057 196 I CB 1.896 39.938 38.000 0.070 0.000 1.240 196 I HN 0.601 nan 8.210 nan 0.000 0.423 197 D N 5.161 125.660 120.400 0.165 0.000 2.559 197 D HA 0.488 5.128 4.640 0.000 0.000 0.250 197 D C -1.261 175.109 176.300 0.117 0.000 1.135 197 D CA -0.574 53.516 54.000 0.150 0.000 0.955 197 D CB 2.822 43.729 40.800 0.179 0.000 1.442 197 D HN 0.155 nan 8.370 nan 0.000 0.471 198 V N 1.411 121.404 119.914 0.131 0.000 2.313 198 V HA 0.205 4.325 4.120 0.000 0.000 0.278 198 V C -0.110 176.074 176.094 0.150 0.000 1.017 198 V CA -0.800 61.588 62.300 0.145 0.000 0.823 198 V CB 0.569 32.503 31.823 0.185 0.000 1.010 198 V HN 0.562 nan 8.190 nan 0.000 0.443 199 N N 4.187 122.939 118.700 0.087 0.000 2.458 199 N HA 0.344 5.084 4.740 0.000 0.000 0.270 199 N C -0.833 174.688 175.510 0.020 0.000 1.102 199 N CA -0.289 52.788 53.050 0.044 0.000 0.967 199 N CB 1.210 39.718 38.487 0.034 0.000 1.078 199 N HN 0.579 nan 8.380 nan 0.000 0.471 200 L N 5.387 126.588 121.223 -0.036 0.000 2.295 200 L HA 0.520 4.860 4.340 0.000 0.000 0.281 200 L C -1.412 175.388 176.870 -0.116 0.000 1.018 200 L CA -0.640 54.125 54.840 -0.125 0.000 0.841 200 L CB 0.943 42.811 42.059 -0.319 0.000 1.218 200 L HN 0.285 nan 8.230 nan 0.000 0.424 201 V N 5.612 125.493 119.914 -0.056 0.000 2.472 201 V HA 0.633 4.753 4.120 0.000 0.000 0.290 201 V C -0.292 175.805 176.094 0.006 0.000 1.037 201 V CA -0.596 61.698 62.300 -0.010 0.000 0.908 201 V CB 1.751 33.581 31.823 0.012 0.000 0.985 201 V HN 0.507 nan 8.190 nan 0.000 0.454 202 V N 5.002 124.955 119.914 0.066 0.000 2.577 202 V HA 0.493 4.613 4.120 0.000 0.000 0.303 202 V C -0.362 175.877 176.094 0.241 0.000 1.042 202 V CA -0.994 61.373 62.300 0.112 0.000 0.872 202 V CB 1.997 33.867 31.823 0.077 0.000 0.998 202 V HN 0.840 nan 8.190 nan 0.000 0.423 203 K N 5.349 125.866 120.400 0.196 0.000 2.244 203 K HA 0.824 5.144 4.320 0.000 0.000 0.260 203 K C -1.105 175.649 176.600 0.256 0.000 0.951 203 K CA -0.382 56.006 56.287 0.168 0.000 0.826 203 K CB 2.274 34.799 32.500 0.041 0.000 1.108 203 K HN 0.653 nan 8.250 nan 0.000 0.433 204 F N -0.610 119.332 119.950 -0.013 0.000 2.711 204 F HA 0.680 5.207 4.527 0.000 0.000 0.313 204 F C -1.106 174.725 175.800 0.052 0.000 1.141 204 F CA -1.426 56.579 58.000 0.008 0.000 0.941 204 F CB 1.382 40.386 39.000 0.007 0.000 1.349 204 F HN 0.523 nan 8.300 nan 0.000 0.464 205 R N -0.698 119.919 120.500 0.195 0.000 2.752 205 R HA 0.461 4.801 4.340 0.000 0.000 0.271 205 R C -1.878 174.613 176.300 0.317 0.000 1.026 205 R CA -1.179 55.006 56.100 0.143 0.000 0.901 205 R CB 1.394 31.713 30.300 0.032 0.000 1.243 205 R HN 0.678 nan 8.270 nan 0.000 0.463 206 E N 1.631 121.966 120.200 0.224 0.000 2.417 206 E HA -0.035 4.315 4.350 0.000 0.000 0.261 206 E C 0.540 177.153 176.600 0.021 0.000 1.000 206 E CA -0.224 56.215 56.400 0.065 0.000 0.919 206 E CB 0.963 30.672 29.700 0.014 0.000 0.955 206 E HN 0.501 nan 8.360 nan 0.000 0.455 207 R N 5.151 125.638 120.500 -0.022 0.000 2.092 207 R HA -0.107 4.233 4.340 0.000 0.000 0.231 207 R C 0.155 176.447 176.300 -0.013 0.000 1.119 207 R CA 1.097 57.197 56.100 0.001 0.000 0.970 207 R CB -0.116 30.181 30.300 -0.004 0.000 0.864 207 R HN 0.664 nan 8.270 nan 0.000 0.440 208 R N 0.000 120.482 120.500 -0.031 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 208 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535