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 2wnj_1_B 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 0.000 176.422 176.300 0.203 0.000 2.045 -3 D CA 0.000 54.073 54.000 0.122 0.000 0.868 -3 D CB 0.000 40.864 40.800 0.107 0.000 0.688 -2 D N 1.080 121.536 120.400 0.093 0.000 2.144 -2 D HA -0.084 4.557 4.640 0.001 0.000 0.200 -2 D C 1.599 177.959 176.300 0.099 0.000 0.978 -2 D CA 0.866 54.904 54.000 0.064 0.000 0.833 -2 D CB 0.111 40.915 40.800 0.006 0.000 0.961 -2 D HN 0.378 nan 8.370 nan 0.000 0.470 -1 K N 0.346 120.790 120.400 0.074 0.000 2.057 -1 K HA -0.115 4.206 4.320 0.001 0.000 0.207 -1 K C 2.129 178.764 176.600 0.058 0.000 1.049 -1 K CA 0.353 56.673 56.287 0.056 0.000 0.931 -1 K CB -0.177 32.345 32.500 0.036 0.000 0.714 -1 K HN 0.010 nan 8.250 nan 0.000 0.440 0 L N 1.078 122.340 121.223 0.065 0.000 2.042 0 L HA -0.208 4.132 4.340 0.001 0.000 0.210 0 L C 1.934 178.792 176.870 -0.020 0.000 1.076 0 L CA 1.985 56.832 54.840 0.011 0.000 0.749 0 L CB -0.522 41.530 42.059 -0.012 0.000 0.893 0 L HN 0.192 nan 8.230 nan 0.000 0.432 1 H N -1.621 117.445 119.070 -0.006 0.000 2.357 1 H HA -0.055 4.502 4.556 0.001 0.000 0.301 1 H C 2.459 177.783 175.328 -0.006 0.000 1.082 1 H CA 1.528 57.572 56.048 -0.007 0.000 1.342 1 H CB -0.323 29.436 29.762 -0.006 0.000 1.389 1 H HN 0.305 nan 8.280 nan 0.000 0.511 2 S N 0.195 115.968 115.700 0.121 0.000 2.374 2 S HA -0.237 4.233 4.470 0.001 0.000 0.227 2 S C 2.009 176.623 174.600 0.024 0.000 1.037 2 S CA 1.398 59.636 58.200 0.065 0.000 1.024 2 S CB -0.157 63.075 63.200 0.054 0.000 0.861 2 S HN 0.500 nan 8.310 nan 0.000 0.456 3 Q N 0.251 120.056 119.800 0.009 0.000 2.050 3 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 3 Q C 2.530 178.503 176.000 -0.044 0.000 0.980 3 Q CA 1.404 57.194 55.803 -0.022 0.000 0.840 3 Q CB -0.343 28.382 28.738 -0.023 0.000 0.898 3 Q HN 0.602 nan 8.270 nan 0.000 0.424 4 A N 1.464 124.255 122.820 -0.048 0.000 1.908 4 A HA -0.227 4.093 4.320 0.001 0.000 0.218 4 A C 1.781 179.340 177.584 -0.042 0.000 1.181 4 A CA 1.601 53.601 52.037 -0.062 0.000 0.627 4 A CB -0.532 18.410 19.000 -0.097 0.000 0.818 4 A HN 0.309 nan 8.150 nan 0.000 0.445 5 N N -0.309 118.385 118.700 -0.010 0.000 2.120 5 N HA -0.132 4.609 4.740 0.001 0.000 0.188 5 N C 1.614 177.096 175.510 -0.046 0.000 1.024 5 N CA 1.516 54.579 53.050 0.022 0.000 0.852 5 N CB -0.499 38.026 38.487 0.063 0.000 1.003 5 N HN 0.420 nan 8.380 nan 0.000 0.424 6 L N 1.124 122.283 121.223 -0.107 0.000 2.056 6 L HA 0.043 4.383 4.340 0.001 0.000 0.207 6 L C 2.150 178.834 176.870 -0.310 0.000 1.078 6 L CA 1.345 56.039 54.840 -0.244 0.000 0.749 6 L CB -0.599 41.355 42.059 -0.175 0.000 0.901 6 L HN 0.088 nan 8.230 nan 0.000 0.433 7 M N -1.044 118.443 119.600 -0.189 0.000 2.117 7 M HA -0.232 4.249 4.480 0.001 0.000 0.262 7 M C 2.463 178.654 176.300 -0.181 0.000 1.065 7 M CA 1.858 57.056 55.300 -0.169 0.000 1.114 7 M CB -0.427 32.114 32.600 -0.099 0.000 1.361 7 M HN 0.212 nan 8.290 nan 0.000 0.408 8 R N 0.642 121.065 120.500 -0.129 0.000 2.073 8 R HA -0.188 4.152 4.340 0.001 0.000 0.234 8 R C 2.160 178.367 176.300 -0.155 0.000 1.134 8 R CA 1.457 57.514 56.100 -0.071 0.000 0.952 8 R CB -0.392 29.927 30.300 0.031 0.000 0.850 8 R HN 0.256 nan 8.270 nan 0.000 0.433 9 L N 1.498 122.513 121.223 -0.346 0.000 1.989 9 L HA -0.197 4.143 4.340 0.001 0.000 0.211 9 L C 1.731 178.079 176.870 -0.870 0.000 1.071 9 L CA 1.979 56.280 54.840 -0.899 0.000 0.749 9 L CB -0.410 40.892 42.059 -1.261 0.000 0.890 9 L HN 0.085 nan 8.230 nan 0.000 0.431 10 K N -0.950 118.943 120.400 -0.846 0.000 2.097 10 K HA -0.147 4.173 4.320 0.001 0.000 0.206 10 K C 2.339 178.603 176.600 -0.561 0.000 1.049 10 K CA 1.418 57.157 56.287 -0.913 0.000 0.933 10 K CB -0.395 31.753 32.500 -0.587 0.000 0.717 10 K HN 0.456 nan 8.250 nan 0.000 0.442 11 S N 1.343 116.863 115.700 -0.300 0.000 2.356 11 S HA -0.188 4.282 4.470 0.001 0.000 0.223 11 S C 1.518 176.036 174.600 -0.137 0.000 1.032 11 S CA 1.653 59.772 58.200 -0.135 0.000 1.005 11 S CB -0.254 62.896 63.200 -0.083 0.000 0.867 11 S HN 0.181 nan 8.310 nan 0.000 0.449 12 D N 1.203 121.490 120.400 -0.187 0.000 2.097 12 D HA -0.046 4.595 4.640 0.001 0.000 0.195 12 D C 1.990 178.200 176.300 -0.150 0.000 0.989 12 D CA 1.108 55.038 54.000 -0.117 0.000 0.827 12 D CB -0.433 40.335 40.800 -0.053 0.000 0.966 12 D HN 0.406 nan 8.370 nan 0.000 0.456 13 L N -0.903 120.111 121.223 -0.348 0.000 2.093 13 L HA -0.067 4.273 4.340 0.001 0.000 0.208 13 L C 2.136 178.964 176.870 -0.071 0.000 1.085 13 L CA 0.982 55.630 54.840 -0.320 0.000 0.755 13 L CB -0.253 41.408 42.059 -0.664 0.000 0.904 13 L HN 0.028 nan 8.230 nan 0.000 0.435 14 F N -1.699 118.244 119.950 -0.011 0.000 2.653 14 F HA 0.106 4.633 4.527 0.001 0.000 0.288 14 F C 1.951 177.760 175.800 0.015 0.000 1.121 14 F CA -0.025 57.985 58.000 0.016 0.000 1.384 14 F CB 0.183 39.185 39.000 0.004 0.000 1.115 14 F HN 0.030 nan 8.300 nan 0.000 0.599 15 N N 0.084 118.883 118.700 0.165 0.000 2.414 15 N HA 0.089 4.830 4.740 0.001 0.000 0.177 15 N C 1.070 176.621 175.510 0.068 0.000 1.062 15 N CA 0.056 53.166 53.050 0.100 0.000 0.890 15 N CB 0.267 38.791 38.487 0.062 0.000 1.070 15 N HN 0.092 nan 8.380 nan 0.000 0.454 16 R N -0.019 120.513 120.500 0.054 0.000 2.507 16 R HA 0.315 4.656 4.340 0.001 0.000 0.298 16 R C -0.623 175.711 176.300 0.056 0.000 0.999 16 R CA 0.014 56.140 56.100 0.043 0.000 1.082 16 R CB 0.996 31.311 30.300 0.026 0.000 1.246 16 R HN -0.126 nan 8.270 nan 0.000 0.553 17 S N 0.987 116.735 115.700 0.080 0.000 2.543 17 S HA 0.359 4.830 4.470 0.001 0.000 0.273 17 S C -2.703 171.970 174.600 0.120 0.000 1.152 17 S CA -1.299 56.956 58.200 0.093 0.000 0.910 17 S CB 1.432 64.687 63.200 0.093 0.000 1.105 17 S HN -0.028 nan 8.310 nan 0.000 0.465 18 P HA 0.160 nan 4.420 nan 0.000 0.271 18 P C -0.295 177.092 177.300 0.145 0.000 1.216 18 P CA -0.439 62.726 63.100 0.109 0.000 0.776 18 P CB 0.398 32.147 31.700 0.082 0.000 0.881 19 M N 3.501 123.193 119.600 0.153 0.000 2.252 19 M HA 0.032 4.513 4.480 0.001 0.000 0.333 19 M C -0.083 176.347 176.300 0.217 0.000 1.111 19 M CA -0.415 55.009 55.300 0.207 0.000 1.140 19 M CB 0.096 32.809 32.600 0.188 0.000 1.538 19 M HN 0.385 nan 8.290 nan 0.000 0.448 20 Y N 7.606 127.970 120.300 0.107 0.000 2.712 20 Y HA 0.116 4.666 4.550 0.001 0.000 0.333 20 Y C -1.760 174.140 175.900 -0.001 0.000 1.225 20 Y CA -1.038 57.077 58.100 0.024 0.000 1.499 20 Y CB 0.245 38.702 38.460 -0.005 0.000 1.288 20 Y HN 0.503 nan 8.280 nan 0.000 0.575 21 P HA 0.221 nan 4.420 nan 0.000 0.255 21 P C 0.119 177.074 177.300 -0.574 0.000 1.301 21 P CA 1.001 63.895 63.100 -0.342 0.000 0.817 21 P CB -0.197 31.374 31.700 -0.216 0.000 1.259 22 G N 1.389 109.323 108.800 -1.444 0.000 2.746 22 G HA2 -0.110 3.851 3.960 0.001 0.000 0.685 22 G HA3 -0.110 3.851 3.960 0.001 0.000 0.685 22 G C -3.140 171.065 174.900 -1.158 0.000 1.350 22 G CA -0.803 43.437 45.100 -1.434 0.000 0.837 22 G HN 0.088 nan 8.290 nan 0.000 0.564 23 P HA 0.504 nan 4.420 nan 0.000 0.274 23 P C 0.299 177.438 177.300 -0.270 0.000 1.246 23 P CA 0.706 63.522 63.100 -0.473 0.000 0.795 23 P CB 1.357 32.756 31.700 -0.501 0.000 1.006 24 T N -3.361 111.114 114.554 -0.133 0.000 2.787 24 T HA 0.353 4.703 4.350 0.001 0.000 0.297 24 T C 0.983 175.680 174.700 -0.005 0.000 1.221 24 T CA -0.836 61.247 62.100 -0.028 0.000 1.006 24 T CB 1.253 70.100 68.868 -0.035 0.000 1.328 24 T HN 0.176 nan 8.240 nan 0.000 0.509 25 K N 0.047 120.458 120.400 0.018 0.000 2.152 25 K HA -0.082 4.239 4.320 0.001 0.000 0.206 25 K C 1.093 177.678 176.600 -0.026 0.000 1.048 25 K CA 1.747 58.035 56.287 0.002 0.000 0.933 25 K CB -0.123 32.356 32.500 -0.036 0.000 0.721 25 K HN 0.517 nan 8.250 nan 0.000 0.447 26 D N 0.198 120.583 120.400 -0.026 0.000 2.348 26 D HA -0.056 4.585 4.640 0.001 0.000 0.211 26 D C -0.059 176.231 176.300 -0.017 0.000 0.998 26 D CA 0.872 54.856 54.000 -0.026 0.000 0.873 26 D CB 0.262 41.048 40.800 -0.024 0.000 0.925 26 D HN 0.094 nan 8.370 nan 0.000 0.524 27 D N 0.406 120.795 120.400 -0.019 0.000 2.656 27 D HA 0.152 4.793 4.640 0.001 0.000 0.303 27 D C -2.659 173.627 176.300 -0.024 0.000 1.199 27 D CA -1.843 52.151 54.000 -0.010 0.000 0.797 27 D CB 1.256 42.059 40.800 0.004 0.000 1.170 27 D HN -0.094 nan 8.370 nan 0.000 0.509 28 P HA 0.329 nan 4.420 nan 0.000 0.276 28 P C -0.838 176.445 177.300 -0.028 0.000 1.252 28 P CA -0.788 62.296 63.100 -0.026 0.000 0.802 28 P CB 1.547 33.256 31.700 0.014 0.000 1.035 29 L N 0.504 121.699 121.223 -0.046 0.000 2.381 29 L HA 0.515 4.856 4.340 0.001 0.000 0.268 29 L C -0.586 176.297 176.870 0.021 0.000 0.997 29 L CA -0.118 54.710 54.840 -0.019 0.000 0.818 29 L CB 2.067 44.080 42.059 -0.077 0.000 1.310 29 L HN 0.263 nan 8.230 nan 0.000 0.416 30 T N 3.465 118.056 114.554 0.062 0.000 2.771 30 T HA 0.589 4.940 4.350 0.001 0.000 0.281 30 T C -0.669 174.115 174.700 0.139 0.000 0.982 30 T CA -0.345 61.803 62.100 0.079 0.000 0.978 30 T CB 1.224 70.129 68.868 0.062 0.000 0.930 30 T HN 0.324 nan 8.240 nan 0.000 0.447 31 V N 4.045 124.045 119.914 0.142 0.000 2.398 31 V HA 0.378 4.499 4.120 0.001 0.000 0.286 31 V C 0.517 176.698 176.094 0.146 0.000 1.026 31 V CA -0.715 61.707 62.300 0.203 0.000 0.868 31 V CB 1.663 33.592 31.823 0.176 0.000 0.982 31 V HN 0.929 nan 8.190 nan 0.000 0.443 32 T N 6.541 121.184 114.554 0.147 0.000 2.806 32 T HA 0.592 4.942 4.350 0.001 0.000 0.290 32 T C -0.593 174.139 174.700 0.053 0.000 0.966 32 T CA -0.178 61.971 62.100 0.080 0.000 1.060 32 T CB 1.002 69.904 68.868 0.056 0.000 0.927 32 T HN 0.282 nan 8.240 nan 0.000 0.485 33 L N 2.936 124.159 121.223 0.001 0.000 2.386 33 L HA 0.840 5.181 4.340 0.001 0.000 0.271 33 L C 0.053 176.824 176.870 -0.166 0.000 0.993 33 L CA -0.036 54.739 54.840 -0.108 0.000 0.819 33 L CB 1.780 43.795 42.059 -0.074 0.000 1.294 33 L HN 0.821 nan 8.230 nan 0.000 0.414 34 G N 2.406 111.002 108.800 -0.340 0.000 2.696 34 G HA2 0.636 4.597 3.960 0.001 0.000 0.295 34 G HA3 0.636 4.597 3.960 0.001 0.000 0.295 34 G C -1.963 172.578 174.900 -0.597 0.000 1.398 34 G CA -0.378 44.547 45.100 -0.292 0.000 0.920 34 G HN 0.232 nan 8.290 nan 0.000 0.492 35 F N 0.102 119.947 119.950 -0.176 0.000 2.532 35 F HA 0.602 5.129 4.527 0.001 0.000 0.321 35 F C 0.437 176.095 175.800 -0.237 0.000 1.089 35 F CA -0.637 57.216 58.000 -0.245 0.000 0.926 35 F CB 3.092 41.875 39.000 -0.362 0.000 1.168 35 F HN 0.236 nan 8.300 nan 0.000 0.459 36 T N 4.384 118.806 114.554 -0.220 0.000 2.809 36 T HA 0.376 4.726 4.350 0.001 0.000 0.296 36 T C -0.974 173.605 174.700 -0.203 0.000 1.015 36 T CA -0.391 61.490 62.100 -0.365 0.000 0.954 36 T CB 0.750 69.011 68.868 -1.012 0.000 0.950 36 T HN 0.330 nan 8.240 nan 0.000 0.450 37 L N 4.229 125.452 121.223 -0.000 0.000 2.281 37 L HA 0.370 4.710 4.340 0.001 0.000 0.285 37 L C 1.074 178.075 176.870 0.220 0.000 1.074 37 L CA 0.386 55.317 54.840 0.151 0.000 0.817 37 L CB 0.822 42.983 42.059 0.170 0.000 1.168 37 L HN 0.636 nan 8.230 nan 0.000 0.434 38 Q N 1.982 121.864 119.800 0.136 0.000 2.349 38 Q HA 0.195 4.536 4.340 0.001 0.000 0.209 38 Q C -0.456 175.413 176.000 -0.219 0.000 0.920 38 Q CA 0.443 56.254 55.803 0.013 0.000 0.901 38 Q CB 0.728 29.468 28.738 0.004 0.000 1.021 38 Q HN 0.682 nan 8.270 nan 0.000 0.519 39 D N -0.813 119.545 120.400 -0.070 0.000 2.836 39 D HA 0.260 4.900 4.640 0.001 0.000 0.215 39 D C -1.607 174.787 176.300 0.157 0.000 1.255 39 D CA -0.391 53.532 54.000 -0.129 0.000 0.822 39 D CB 1.499 42.250 40.800 -0.082 0.000 1.656 39 D HN -0.055 nan 8.370 nan 0.000 0.511 40 I N 3.989 124.734 120.570 0.291 0.000 2.291 40 I HA 0.145 4.316 4.170 0.001 0.000 0.292 40 I C 1.357 177.632 176.117 0.262 0.000 1.064 40 I CA -0.499 60.917 61.300 0.193 0.000 1.269 40 I CB 1.355 39.367 38.000 0.020 0.000 1.418 40 I HN 0.279 nan 8.210 nan 0.000 0.485 41 V N 5.110 125.124 119.914 0.167 0.000 2.446 41 V HA 0.000 4.121 4.120 0.001 0.000 0.244 41 V C 0.825 177.057 176.094 0.229 0.000 1.039 41 V CA 1.241 63.642 62.300 0.168 0.000 1.045 41 V CB -0.344 31.531 31.823 0.087 0.000 0.681 41 V HN 0.683 nan 8.190 nan 0.000 0.459 42 K N -0.412 120.092 120.400 0.173 0.000 2.523 42 K HA 0.665 4.985 4.320 0.001 0.000 0.257 42 K C -1.736 174.888 176.600 0.040 0.000 0.932 42 K CA -0.317 56.070 56.287 0.168 0.000 0.812 42 K CB 2.254 34.811 32.500 0.095 0.000 1.326 42 K HN 0.148 nan 8.250 nan 0.000 0.433 43 A N 3.074 125.933 122.820 0.066 0.000 2.375 43 A HA 0.299 4.620 4.320 0.001 0.000 0.291 43 A C -1.515 176.090 177.584 0.034 0.000 1.160 43 A CA -0.605 51.411 52.037 -0.036 0.000 0.747 43 A CB 1.051 19.980 19.000 -0.118 0.000 1.170 43 A HN 0.652 nan 8.150 nan 0.000 0.458 44 D N 2.701 123.098 120.400 -0.006 0.000 2.412 44 D HA 0.249 4.889 4.640 0.001 0.000 0.224 44 D C 1.241 177.536 176.300 -0.008 0.000 1.093 44 D CA 0.338 54.341 54.000 0.005 0.000 0.850 44 D CB 1.243 42.039 40.800 -0.007 0.000 1.046 44 D HN 0.424 nan 8.370 nan 0.000 0.507 45 S N 1.455 117.161 115.700 0.010 0.000 2.561 45 S HA -0.119 4.352 4.470 0.001 0.000 0.225 45 S C 1.720 176.317 174.600 -0.004 0.000 0.977 45 S CA 0.678 58.879 58.200 0.001 0.000 0.926 45 S CB -0.108 63.100 63.200 0.013 0.000 0.769 45 S HN 0.349 nan 8.310 nan 0.000 0.533 46 S N 1.687 117.386 115.700 -0.002 0.000 2.446 46 S HA -0.035 4.436 4.470 0.001 0.000 0.225 46 S C 1.702 176.295 174.600 -0.012 0.000 1.016 46 S CA 0.923 59.120 58.200 -0.004 0.000 0.943 46 S CB -0.734 62.466 63.200 0.000 0.000 0.786 46 S HN 0.740 nan 8.310 nan 0.000 0.508 47 T N -2.383 112.160 114.554 -0.019 0.000 3.004 47 T HA 0.291 4.642 4.350 0.001 0.000 0.266 47 T C 0.079 174.752 174.700 -0.044 0.000 0.986 47 T CA -0.176 61.907 62.100 -0.028 0.000 0.902 47 T CB -0.449 68.403 68.868 -0.028 0.000 1.118 47 T HN 0.221 nan 8.240 nan 0.000 0.522 48 N N 2.376 121.046 118.700 -0.050 0.000 2.696 48 N HA -0.130 4.611 4.740 0.001 0.000 0.256 48 N C -0.982 174.452 175.510 -0.125 0.000 1.031 48 N CA 0.874 53.878 53.050 -0.076 0.000 0.730 48 N CB -1.225 37.225 38.487 -0.061 0.000 0.894 48 N HN 0.766 nan 8.380 nan 0.000 0.544 49 E N -0.647 119.472 120.200 -0.134 0.000 2.222 49 E HA 0.649 5.000 4.350 0.001 0.000 0.267 49 E C -0.558 175.904 176.600 -0.229 0.000 0.884 49 E CA -0.875 55.409 56.400 -0.193 0.000 0.764 49 E CB 2.305 31.940 29.700 -0.107 0.000 1.169 49 E HN -0.036 nan 8.360 nan 0.000 0.413 50 V N 2.380 122.049 119.914 -0.407 0.000 2.735 50 V HA 0.286 4.407 4.120 0.001 0.000 0.310 50 V C -1.059 174.958 176.094 -0.128 0.000 1.061 50 V CA -0.927 61.179 62.300 -0.324 0.000 0.913 50 V CB 2.155 33.704 31.823 -0.455 0.000 1.005 50 V HN 0.637 nan 8.190 nan 0.000 0.428 51 D N 4.253 124.647 120.400 -0.009 0.000 2.303 51 D HA 0.614 5.255 4.640 0.001 0.000 0.236 51 D C -0.563 175.816 176.300 0.131 0.000 1.068 51 D CA -0.019 54.039 54.000 0.096 0.000 0.830 51 D CB 1.623 42.459 40.800 0.060 0.000 1.109 51 D HN 0.289 nan 8.370 nan 0.000 0.496 52 L N 1.360 122.713 121.223 0.218 0.000 2.334 52 L HA 0.625 4.965 4.340 0.001 0.000 0.273 52 L C -0.388 176.564 176.870 0.137 0.000 1.013 52 L CA -1.226 53.748 54.840 0.224 0.000 0.816 52 L CB 1.937 44.207 42.059 0.352 0.000 1.278 52 L HN -0.021 nan 8.230 nan 0.000 0.431 53 V N 2.670 122.637 119.914 0.090 0.000 2.448 53 V HA 0.526 4.647 4.120 0.001 0.000 0.295 53 V C -0.926 175.184 176.094 0.026 0.000 1.025 53 V CA -0.506 61.764 62.300 -0.050 0.000 0.859 53 V CB 1.226 33.020 31.823 -0.048 0.000 0.988 53 V HN 0.684 nan 8.190 nan 0.000 0.431 54 Y N 3.787 124.119 120.300 0.054 0.000 2.670 54 Y HA 0.837 5.387 4.550 0.001 0.000 0.334 54 Y C -1.225 174.720 175.900 0.075 0.000 1.185 54 Y CA -2.099 56.010 58.100 0.015 0.000 1.053 54 Y CB 1.379 39.861 38.460 0.037 0.000 1.298 54 Y HN 0.616 nan 8.280 nan 0.000 0.459 55 Y N -1.089 119.349 120.300 0.229 0.000 2.485 55 Y HA 0.742 5.292 4.550 0.001 0.000 0.345 55 Y C -0.893 175.069 175.900 0.103 0.000 0.998 55 Y CA -1.725 56.448 58.100 0.123 0.000 1.059 55 Y CB 2.025 40.463 38.460 -0.035 0.000 1.234 55 Y HN 0.803 nan 8.280 nan 0.000 0.461 56 E N 2.243 122.549 120.200 0.177 0.000 2.113 56 E HA 0.285 4.635 4.350 0.001 0.000 0.273 56 E C -1.421 175.066 176.600 -0.188 0.000 0.924 56 E CA -0.878 55.369 56.400 -0.256 0.000 0.764 56 E CB 0.967 30.535 29.700 -0.220 0.000 1.104 56 E HN 0.770 nan 8.360 nan 0.000 0.406 57 Q N 2.808 122.472 119.800 -0.228 0.000 2.294 57 Q HA 0.227 4.568 4.340 0.001 0.000 0.257 57 Q C -0.895 175.043 176.000 -0.104 0.000 0.955 57 Q CA 0.090 55.827 55.803 -0.110 0.000 0.936 57 Q CB 1.509 30.210 28.738 -0.061 0.000 1.188 57 Q HN 0.382 nan 8.270 nan 0.000 0.420 58 Q N 2.417 122.226 119.800 0.016 0.000 2.353 58 Q HA 0.632 4.972 4.340 0.001 0.000 0.268 58 Q C -0.788 175.348 176.000 0.227 0.000 1.045 58 Q CA -0.708 55.207 55.803 0.186 0.000 0.811 58 Q CB 2.369 31.340 28.738 0.390 0.000 1.305 58 Q HN 0.405 nan 8.270 nan 0.000 0.447 59 R N 1.831 122.488 120.500 0.261 0.000 2.604 59 R HA 0.613 4.953 4.340 0.001 0.000 0.281 59 R C -1.464 175.033 176.300 0.328 0.000 1.020 59 R CA -0.722 55.446 56.100 0.112 0.000 0.899 59 R CB 1.766 32.062 30.300 -0.006 0.000 1.205 59 R HN 0.760 nan 8.270 nan 0.000 0.450 60 W N 0.789 122.119 121.300 0.049 0.000 2.988 60 W HA 0.652 5.313 4.660 0.000 0.000 0.355 60 W C -1.778 174.743 176.519 0.004 0.000 1.233 60 W CA -1.095 56.280 57.345 0.050 0.000 1.176 60 W CB 1.212 30.752 29.460 0.133 0.000 1.477 60 W HN 0.384 nan 8.180 nan 0.000 0.582 61 K N 1.624 122.124 120.400 0.165 0.000 2.535 61 K HA 0.625 4.945 4.320 0.001 0.000 0.250 61 K C -1.937 174.680 176.600 0.027 0.000 0.948 61 K CA -0.566 55.717 56.287 -0.007 0.000 0.796 61 K CB 1.534 34.010 32.500 -0.041 0.000 1.216 61 K HN 0.694 nan 8.250 nan 0.000 0.432 62 L N 4.211 125.409 121.223 -0.041 0.000 2.356 62 L HA 0.349 4.690 4.340 0.001 0.000 0.277 62 L C 0.566 177.388 176.870 -0.081 0.000 0.996 62 L CA -1.056 53.711 54.840 -0.121 0.000 0.822 62 L CB 1.694 43.613 42.059 -0.234 0.000 1.256 62 L HN 0.705 nan 8.230 nan 0.000 0.413 63 N N 0.749 119.410 118.700 -0.064 0.000 2.205 63 N HA -0.166 4.574 4.740 0.001 0.000 0.186 63 N C 1.815 177.330 175.510 0.008 0.000 1.015 63 N CA 1.606 54.642 53.050 -0.024 0.000 0.862 63 N CB -0.001 38.482 38.487 -0.008 0.000 0.986 63 N HN 0.718 nan 8.380 nan 0.000 0.429 64 S N -0.275 115.425 115.700 -0.000 0.000 2.507 64 S HA 0.015 4.485 4.470 0.001 0.000 0.235 64 S C 1.539 176.193 174.600 0.091 0.000 0.988 64 S CA 0.455 58.686 58.200 0.051 0.000 0.944 64 S CB -0.291 62.948 63.200 0.065 0.000 0.762 64 S HN 0.264 nan 8.310 nan 0.000 0.526 65 L N 0.505 121.778 121.223 0.083 0.000 2.653 65 L HA 0.372 4.712 4.340 0.001 0.000 0.231 65 L C 0.534 177.558 176.870 0.256 0.000 1.153 65 L CA -0.161 54.783 54.840 0.174 0.000 0.933 65 L CB -0.233 41.915 42.059 0.149 0.000 1.175 65 L HN 0.292 nan 8.230 nan 0.000 0.473 66 M N 0.127 119.822 119.600 0.159 0.000 2.255 66 M HA 0.255 4.736 4.480 0.001 0.000 0.336 66 M C -0.716 175.776 176.300 0.321 0.000 1.135 66 M CA 0.022 55.386 55.300 0.107 0.000 1.145 66 M CB 0.919 33.531 32.600 0.021 0.000 1.473 66 M HN 0.120 nan 8.290 nan 0.000 0.462 67 W N 0.558 121.906 121.300 0.081 0.000 3.146 67 W HA 0.464 5.125 4.660 0.001 0.000 0.319 67 W C -1.807 174.810 176.519 0.164 0.000 1.258 67 W CA -1.005 56.408 57.345 0.114 0.000 1.189 67 W CB 0.452 29.923 29.460 0.019 0.000 1.412 67 W HN 0.423 nan 8.180 nan 0.000 0.567 68 D N 2.656 123.271 120.400 0.358 0.000 2.339 68 D HA 0.302 4.943 4.640 0.001 0.000 0.241 68 D C -1.422 175.094 176.300 0.359 0.000 1.183 68 D CA -2.350 51.770 54.000 0.199 0.000 0.859 68 D CB 1.722 42.618 40.800 0.160 0.000 1.067 68 D HN 0.057 nan 8.370 nan 0.000 0.484 69 P HA -0.166 nan 4.420 nan 0.000 0.217 69 P C 1.035 178.459 177.300 0.207 0.000 1.151 69 P CA 1.105 64.349 63.100 0.240 0.000 0.849 69 P CB 0.161 31.811 31.700 -0.083 0.000 0.787 70 N N -0.280 118.473 118.700 0.087 0.000 2.258 70 N HA -0.186 4.555 4.740 0.001 0.000 0.187 70 N C 1.320 176.840 175.510 0.017 0.000 1.012 70 N CA 1.094 54.167 53.050 0.039 0.000 0.870 70 N CB -0.161 38.331 38.487 0.007 0.000 0.977 70 N HN 0.493 nan 8.380 nan 0.000 0.434 71 E N -0.886 119.320 120.200 0.010 0.000 2.463 71 E HA -0.031 4.320 4.350 0.001 0.000 0.193 71 E C -0.451 175.856 176.600 -0.488 0.000 1.041 71 E CA 0.001 56.275 56.400 -0.209 0.000 0.879 71 E CB 0.136 29.678 29.700 -0.263 0.000 0.997 71 E HN 0.399 nan 8.360 nan 0.000 0.478 72 Y N 0.297 120.637 120.300 0.066 0.000 2.517 72 Y HA 0.373 4.924 4.550 0.001 0.000 0.330 72 Y C 0.980 176.897 175.900 0.030 0.000 0.917 72 Y CA -0.434 57.675 58.100 0.014 0.000 1.131 72 Y CB 1.354 39.779 38.460 -0.058 0.000 1.175 72 Y HN 0.175 nan 8.280 nan 0.000 0.620 73 G N 1.243 110.106 108.800 0.106 0.000 2.258 73 G HA2 -0.394 3.566 3.960 0.001 0.000 0.274 73 G HA3 -0.394 3.566 3.960 0.001 0.000 0.274 73 G C 0.446 175.406 174.900 0.099 0.000 1.021 73 G CA 0.585 45.735 45.100 0.083 0.000 0.798 73 G HN 0.616 nan 8.290 nan 0.000 0.507 74 N N -1.841 116.932 118.700 0.121 0.000 2.725 74 N HA -0.183 4.557 4.740 0.001 0.000 0.249 74 N C 0.627 176.229 175.510 0.153 0.000 1.103 74 N CA 1.492 54.607 53.050 0.109 0.000 0.707 74 N CB -1.261 37.255 38.487 0.050 0.000 1.043 74 N HN 0.784 nan 8.380 nan 0.000 0.553 75 I N 0.846 121.559 120.570 0.238 0.000 2.598 75 I HA -0.053 4.118 4.170 0.001 0.000 0.284 75 I C 1.869 178.266 176.117 0.466 0.000 1.140 75 I CA 0.650 62.126 61.300 0.294 0.000 1.420 75 I CB 0.665 38.802 38.000 0.228 0.000 1.387 75 I HN 0.191 nan 8.210 nan 0.000 0.553 76 T N 0.372 115.142 114.554 0.360 0.000 2.990 76 T HA 0.170 4.520 4.350 0.001 0.000 0.250 76 T C 0.100 175.071 174.700 0.451 0.000 1.041 76 T CA -0.209 62.085 62.100 0.322 0.000 1.010 76 T CB 0.056 69.024 68.868 0.167 0.000 1.003 76 T HN 0.736 nan 8.240 nan 0.000 0.499 77 D N 0.440 121.143 120.400 0.505 0.000 2.694 77 D HA 0.436 5.076 4.640 0.001 0.000 0.260 77 D C -1.287 175.256 176.300 0.405 0.000 1.250 77 D CA -0.825 53.415 54.000 0.399 0.000 0.763 77 D CB 1.325 42.212 40.800 0.144 0.000 1.311 77 D HN 0.349 nan 8.370 nan 0.000 0.420 78 F N -2.019 118.030 119.950 0.166 0.000 2.713 78 F HA 0.747 5.275 4.527 0.001 0.000 0.311 78 F C -1.261 174.579 175.800 0.066 0.000 1.141 78 F CA -1.219 56.824 58.000 0.072 0.000 0.939 78 F CB 1.139 40.134 39.000 -0.009 0.000 1.325 78 F HN 0.081 nan 8.300 nan 0.000 0.453 79 R N 0.738 121.378 120.500 0.234 0.000 2.404 79 R HA 0.754 5.095 4.340 0.001 0.000 0.291 79 R C -0.763 175.709 176.300 0.286 0.000 1.025 79 R CA -0.443 55.741 56.100 0.141 0.000 0.991 79 R CB 1.597 31.960 30.300 0.105 0.000 1.053 79 R HN 0.889 nan 8.270 nan 0.000 0.479 80 T N 0.214 114.880 114.554 0.187 0.000 2.932 80 T HA 0.245 4.596 4.350 0.001 0.000 0.318 80 T C -0.918 173.824 174.700 0.071 0.000 1.265 80 T CA -0.564 61.667 62.100 0.218 0.000 1.036 80 T CB 1.201 70.330 68.868 0.434 0.000 1.209 80 T HN 0.512 nan 8.240 nan 0.000 0.484 81 S N 2.134 117.853 115.700 0.032 0.000 2.563 81 S HA 0.254 4.725 4.470 0.001 0.000 0.294 81 S C 1.696 176.237 174.600 -0.099 0.000 1.279 81 S CA 0.303 58.486 58.200 -0.028 0.000 1.069 81 S CB 0.120 63.296 63.200 -0.040 0.000 0.828 81 S HN 0.895 nan 8.310 nan 0.000 0.497 82 A N 4.959 127.691 122.820 -0.146 0.000 2.076 82 A HA 0.065 4.385 4.320 0.001 0.000 0.220 82 A C 2.307 179.762 177.584 -0.215 0.000 1.160 82 A CA 1.726 53.589 52.037 -0.291 0.000 0.653 82 A CB -1.086 17.590 19.000 -0.540 0.000 0.801 82 A HN 1.248 nan 8.150 nan 0.000 0.455 83 A N -0.283 122.446 122.820 -0.152 0.000 2.067 83 A HA -0.090 4.231 4.320 0.001 0.000 0.219 83 A C 1.530 179.020 177.584 -0.158 0.000 1.158 83 A CA 1.556 53.518 52.037 -0.126 0.000 0.661 83 A CB -0.341 18.606 19.000 -0.088 0.000 0.801 83 A HN 0.420 nan 8.150 nan 0.000 0.452 84 D N -0.340 119.916 120.400 -0.241 0.000 2.317 84 D HA 0.102 4.742 4.640 0.001 0.000 0.211 84 D C 0.828 176.873 176.300 -0.424 0.000 0.966 84 D CA 0.874 54.598 54.000 -0.460 0.000 0.876 84 D CB -0.009 40.322 40.800 -0.781 0.000 0.927 84 D HN 0.730 nan 8.370 nan 0.000 0.519 85 I N -4.762 115.702 120.570 -0.177 0.000 3.042 85 I HA 0.469 4.640 4.170 0.001 0.000 0.310 85 I C -0.630 175.579 176.117 0.152 0.000 1.117 85 I CA -1.532 59.795 61.300 0.045 0.000 1.003 85 I CB 1.698 39.782 38.000 0.140 0.000 1.228 85 I HN -0.238 nan 8.210 nan 0.000 0.443 86 W N 3.904 125.289 121.300 0.142 0.000 2.193 86 W HA 0.481 5.141 4.660 0.001 0.000 0.338 86 W C -0.276 176.291 176.519 0.079 0.000 1.310 86 W CA 0.899 58.329 57.345 0.142 0.000 1.243 86 W CB 0.791 30.441 29.460 0.317 0.000 1.165 86 W HN 0.791 nan 8.180 nan 0.000 0.566 87 T N 4.633 118.560 114.554 -1.046 0.000 2.903 87 T HA 0.549 4.899 4.350 0.001 0.000 0.299 87 T C -2.636 170.951 174.700 -1.854 0.000 1.093 87 T CA -2.120 59.237 62.100 -1.237 0.000 1.002 87 T CB 1.741 70.270 68.868 -0.563 0.000 1.127 87 T HN 0.360 nan 8.240 nan 0.000 0.488 88 P HA 0.211 nan 4.420 nan 0.000 0.275 88 P C -0.322 176.771 177.300 -0.344 0.000 1.227 88 P CA -0.165 62.400 63.100 -0.893 0.000 0.781 88 P CB 0.595 31.993 31.700 -0.503 0.000 0.906 89 D N 3.099 123.457 120.400 -0.070 0.000 3.032 89 D HA 0.038 4.679 4.640 0.001 0.000 0.241 89 D C 0.190 176.598 176.300 0.180 0.000 1.196 89 D CA -0.271 53.774 54.000 0.075 0.000 0.927 89 D CB -0.488 40.416 40.800 0.174 0.000 1.129 89 D HN 0.101 nan 8.370 nan 0.000 0.458 90 I N 1.335 121.997 120.570 0.154 0.000 2.517 90 I HA 0.092 4.262 4.170 0.001 0.000 0.285 90 I C 0.470 176.771 176.117 0.306 0.000 1.106 90 I CA 0.299 61.752 61.300 0.255 0.000 1.402 90 I CB 0.242 38.371 38.000 0.215 0.000 1.399 90 I HN 0.024 nan 8.210 nan 0.000 0.535 91 T N 5.271 120.058 114.554 0.388 0.000 2.916 91 T HA 0.584 4.934 4.350 0.001 0.000 0.298 91 T C 0.027 174.917 174.700 0.316 0.000 1.031 91 T CA -0.574 61.699 62.100 0.289 0.000 0.993 91 T CB 2.011 70.973 68.868 0.157 0.000 1.045 91 T HN 0.681 nan 8.240 nan 0.000 0.454 92 A N 1.605 124.482 122.820 0.094 0.000 2.440 92 A HA 0.411 4.732 4.320 0.001 0.000 0.251 92 A C 0.059 177.623 177.584 -0.033 0.000 1.089 92 A CA 0.003 51.871 52.037 -0.282 0.000 0.779 92 A CB -0.090 18.668 19.000 -0.403 0.000 1.022 92 A HN 0.940 nan 8.150 nan 0.000 0.492 93 Y N 1.380 121.562 120.300 -0.198 0.000 2.511 93 Y HA 0.066 4.616 4.550 0.001 0.000 0.279 93 Y C 1.668 177.549 175.900 -0.031 0.000 1.157 93 Y CA 1.025 59.116 58.100 -0.014 0.000 1.300 93 Y CB 0.399 38.888 38.460 0.047 0.000 1.052 93 Y HN 0.712 nan 8.280 nan 0.000 0.529 94 S N -1.966 113.756 115.700 0.037 0.000 3.025 94 S HA 0.208 4.678 4.470 0.001 0.000 0.251 94 S C 0.120 174.759 174.600 0.064 0.000 0.954 94 S CA -0.459 57.774 58.200 0.055 0.000 1.092 94 S CB -0.739 62.524 63.200 0.105 0.000 1.079 94 S HN 0.132 nan 8.310 nan 0.000 0.543 95 S N 1.465 117.167 115.700 0.003 0.000 2.584 95 S HA 0.401 4.871 4.470 0.001 0.000 0.270 95 S C 0.950 175.556 174.600 0.011 0.000 1.346 95 S CA 0.396 58.618 58.200 0.036 0.000 1.018 95 S CB 0.866 64.062 63.200 -0.007 0.000 0.899 95 S HN 0.704 nan 8.310 nan 0.000 0.542 96 T N -1.342 113.226 114.554 0.023 0.000 3.043 96 T HA 0.413 4.763 4.350 0.001 0.000 0.272 96 T C 0.294 174.987 174.700 -0.012 0.000 0.990 96 T CA -0.588 61.508 62.100 -0.007 0.000 0.897 96 T CB -0.161 68.700 68.868 -0.011 0.000 1.111 96 T HN 0.703 nan 8.240 nan 0.000 0.529 97 R N 0.775 121.274 120.500 -0.003 0.000 2.739 97 R HA 0.547 4.887 4.340 0.001 0.000 0.271 97 R C -3.222 173.072 176.300 -0.011 0.000 1.010 97 R CA -2.061 54.034 56.100 -0.009 0.000 0.897 97 R CB 1.065 31.367 30.300 0.003 0.000 1.236 97 R HN 0.016 nan 8.270 nan 0.000 0.466 98 P HA -0.026 nan 4.420 nan 0.000 0.266 98 P C -0.286 177.016 177.300 0.003 0.000 1.195 98 P CA -0.431 62.655 63.100 -0.023 0.000 0.768 98 P CB 0.434 32.116 31.700 -0.029 0.000 0.838 99 V N 1.145 121.070 119.914 0.018 0.000 2.872 99 V HA 0.083 4.204 4.120 0.001 0.000 0.307 99 V C -0.069 176.032 176.094 0.013 0.000 1.072 99 V CA -0.052 62.272 62.300 0.040 0.000 1.148 99 V CB -0.102 31.770 31.823 0.081 0.000 0.954 99 V HN 0.412 nan 8.190 nan 0.000 0.490 100 Q N 3.040 122.839 119.800 -0.002 0.000 2.307 100 Q HA 0.575 4.916 4.340 0.001 0.000 0.262 100 Q C -0.908 175.073 176.000 -0.031 0.000 0.961 100 Q CA -0.743 55.051 55.803 -0.015 0.000 0.882 100 Q CB 2.195 30.922 28.738 -0.018 0.000 1.264 100 Q HN 0.793 nan 8.270 nan 0.000 0.446 101 V N 4.922 124.824 119.914 -0.020 0.000 2.461 101 V HA 0.103 4.223 4.120 0.001 0.000 0.275 101 V C 0.724 176.797 176.094 -0.036 0.000 1.047 101 V CA 0.167 62.452 62.300 -0.025 0.000 0.955 101 V CB 0.925 32.751 31.823 0.005 0.000 0.988 101 V HN 0.794 nan 8.190 nan 0.000 0.471 102 L N 4.030 125.219 121.223 -0.056 0.000 2.693 102 L HA 0.260 4.601 4.340 0.001 0.000 0.235 102 L C 0.717 177.554 176.870 -0.054 0.000 1.127 102 L CA 0.191 54.998 54.840 -0.056 0.000 0.914 102 L CB 0.501 42.517 42.059 -0.072 0.000 1.193 102 L HN 0.772 nan 8.230 nan 0.000 0.502 103 S N -1.433 114.235 115.700 -0.055 0.000 2.599 103 S HA 0.693 5.164 4.470 0.001 0.000 0.287 103 S C -2.826 171.763 174.600 -0.018 0.000 1.105 103 S CA -1.454 56.712 58.200 -0.057 0.000 0.899 103 S CB 1.576 64.713 63.200 -0.106 0.000 1.100 103 S HN -0.221 nan 8.310 nan 0.000 0.482 104 P HA 0.145 nan 4.420 nan 0.000 0.265 104 P C -0.716 176.647 177.300 0.104 0.000 1.193 104 P CA -0.038 63.083 63.100 0.035 0.000 0.765 104 P CB 0.187 31.901 31.700 0.024 0.000 0.823 105 Q N 2.898 122.778 119.800 0.134 0.000 3.027 105 Q HA 0.291 4.631 4.340 0.001 0.000 0.260 105 Q C -0.186 175.921 176.000 0.179 0.000 1.379 105 Q CA 0.266 56.220 55.803 0.252 0.000 1.038 105 Q CB -0.187 28.648 28.738 0.162 0.000 1.578 105 Q HN 0.500 nan 8.270 nan 0.000 0.571 106 I N 0.472 121.195 120.570 0.255 0.000 2.533 106 I HA 0.560 4.730 4.170 0.001 0.000 0.290 106 I C -0.465 175.778 176.117 0.211 0.000 1.056 106 I CA -0.882 60.502 61.300 0.139 0.000 1.057 106 I CB 2.054 40.107 38.000 0.089 0.000 1.240 106 I HN 0.252 nan 8.210 nan 0.000 0.423 107 A N 5.505 128.375 122.820 0.084 0.000 2.313 107 A HA 0.903 5.224 4.320 0.001 0.000 0.323 107 A C -0.923 176.647 177.584 -0.024 0.000 1.133 107 A CA -0.600 51.481 52.037 0.074 0.000 0.847 107 A CB 1.654 20.609 19.000 -0.076 0.000 1.308 107 A HN 0.403 nan 8.150 nan 0.000 0.475 108 V N 0.942 120.806 119.914 -0.083 0.000 2.417 108 V HA 0.464 4.584 4.120 0.001 0.000 0.291 108 V C -0.535 175.395 176.094 -0.272 0.000 1.024 108 V CA -0.431 61.773 62.300 -0.160 0.000 0.861 108 V CB 1.294 33.055 31.823 -0.104 0.000 0.985 108 V HN 0.603 nan 8.190 nan 0.000 0.436 109 V N 3.997 123.652 119.914 -0.432 0.000 2.459 109 V HA 0.555 4.676 4.120 0.001 0.000 0.295 109 V C 0.278 176.226 176.094 -0.243 0.000 1.029 109 V CA -0.279 61.765 62.300 -0.426 0.000 0.874 109 V CB 1.935 33.383 31.823 -0.626 0.000 0.985 109 V HN 0.930 nan 8.190 nan 0.000 0.438 110 T N 2.136 116.584 114.554 -0.175 0.000 2.940 110 T HA 0.320 4.670 4.350 0.001 0.000 0.288 110 T C 1.057 175.399 174.700 -0.597 0.000 1.033 110 T CA -0.145 61.823 62.100 -0.220 0.000 1.033 110 T CB 1.236 69.938 68.868 -0.277 0.000 1.079 110 T HN 0.987 nan 8.240 nan 0.000 0.496 111 H N 0.477 118.953 119.070 -0.991 0.000 2.518 111 H HA -0.054 4.503 4.556 0.001 0.000 0.289 111 H C 1.329 176.115 175.328 -0.905 0.000 1.051 111 H CA 1.649 56.570 56.048 -1.878 0.000 1.280 111 H CB -0.164 28.638 29.762 -1.600 0.000 1.380 111 H HN 0.535 nan 8.280 nan 0.000 0.566 112 D N -0.266 119.530 120.400 -1.007 0.000 2.349 112 D HA 0.065 4.705 4.640 0.001 0.000 0.224 112 D C 1.694 177.797 176.300 -0.330 0.000 1.029 112 D CA 0.545 54.211 54.000 -0.557 0.000 0.879 112 D CB -0.434 40.050 40.800 -0.527 0.000 0.906 112 D HN 0.653 nan 8.370 nan 0.000 0.528 113 G N 0.193 108.806 108.800 -0.311 0.000 2.175 113 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 113 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 113 G C 0.324 175.111 174.900 -0.189 0.000 0.982 113 G CA 0.318 45.325 45.100 -0.155 0.000 0.641 113 G HN 0.808 nan 8.290 nan 0.000 0.527 114 S N -0.624 114.920 115.700 -0.260 0.000 2.565 114 S HA 0.724 5.195 4.470 0.001 0.000 0.276 114 S C 0.011 174.384 174.600 -0.379 0.000 1.326 114 S CA -0.162 57.862 58.200 -0.293 0.000 1.045 114 S CB 2.623 65.670 63.200 -0.255 0.000 0.918 114 S HN 1.091 nan 8.310 nan 0.000 0.505 115 V N 3.678 123.228 119.914 -0.607 0.000 2.604 115 V HA 0.494 4.615 4.120 0.001 0.000 0.305 115 V C -0.286 175.363 176.094 -0.742 0.000 1.043 115 V CA -0.681 61.157 62.300 -0.771 0.000 0.888 115 V CB 1.606 32.684 31.823 -1.242 0.000 0.995 115 V HN 0.978 nan 8.190 nan 0.000 0.429 116 M N 5.277 124.614 119.600 -0.438 0.000 2.321 116 M HA 0.606 5.087 4.480 0.001 0.000 0.315 116 M C -1.479 174.792 176.300 -0.048 0.000 1.052 116 M CA -0.312 54.847 55.300 -0.235 0.000 0.936 116 M CB 2.225 34.739 32.600 -0.143 0.000 1.639 116 M HN 0.628 nan 8.290 nan 0.000 0.433 117 F N 4.422 124.296 119.950 -0.127 0.000 2.557 117 F HA 0.634 5.162 4.527 0.001 0.000 0.316 117 F C -1.711 174.096 175.800 0.011 0.000 1.141 117 F CA -1.178 56.814 58.000 -0.014 0.000 0.922 117 F CB 1.182 40.261 39.000 0.133 0.000 1.194 117 F HN 0.456 nan 8.300 nan 0.000 0.443 118 I N 7.955 128.266 120.570 -0.432 0.000 2.833 118 I HA 0.286 4.456 4.170 0.001 0.000 0.286 118 I C -2.431 173.373 176.117 -0.523 0.000 1.287 118 I CA -1.558 59.511 61.300 -0.383 0.000 1.046 118 I CB 0.815 38.663 38.000 -0.255 0.000 1.612 118 I HN 0.268 nan 8.210 nan 0.000 0.585 119 P HA 0.307 nan 4.420 nan 0.000 0.276 119 P C -0.338 176.860 177.300 -0.170 0.000 1.235 119 P CA -0.125 62.694 63.100 -0.470 0.000 0.772 119 P CB 1.409 32.830 31.700 -0.465 0.000 0.871 120 A N 4.263 127.006 122.820 -0.128 0.000 2.310 120 A HA 0.491 4.811 4.320 0.001 0.000 0.299 120 A C -0.087 177.405 177.584 -0.153 0.000 1.147 120 A CA -0.297 51.701 52.037 -0.066 0.000 0.818 120 A CB 0.516 19.492 19.000 -0.041 0.000 1.096 120 A HN 0.603 nan 8.150 nan 0.000 0.495 121 Q N 0.285 119.895 119.800 -0.317 0.000 2.377 121 Q HA 0.434 4.774 4.340 0.001 0.000 0.279 121 Q C -0.949 174.789 176.000 -0.438 0.000 1.049 121 Q CA -0.712 54.877 55.803 -0.357 0.000 0.825 121 Q CB 2.911 31.427 28.738 -0.370 0.000 1.401 121 Q HN 0.788 nan 8.270 nan 0.000 0.404 122 R N 1.923 122.295 120.500 -0.212 0.000 2.294 122 R HA 0.565 4.906 4.340 0.001 0.000 0.319 122 R C -1.606 174.682 176.300 -0.020 0.000 0.984 122 R CA -0.555 55.473 56.100 -0.120 0.000 0.861 122 R CB 0.736 31.005 30.300 -0.052 0.000 1.104 122 R HN 0.521 nan 8.270 nan 0.000 0.451 123 L N 2.981 124.258 121.223 0.089 0.000 2.356 123 L HA 0.460 4.800 4.340 0.001 0.000 0.277 123 L C -1.228 175.790 176.870 0.246 0.000 0.996 123 L CA -0.009 54.960 54.840 0.214 0.000 0.822 123 L CB 2.380 44.688 42.059 0.414 0.000 1.256 123 L HN 0.560 nan 8.230 nan 0.000 0.413 124 S N 5.304 121.115 115.700 0.184 0.000 2.480 124 S HA 0.760 5.231 4.470 0.001 0.000 0.286 124 S C -0.684 174.056 174.600 0.235 0.000 1.180 124 S CA -0.321 57.977 58.200 0.163 0.000 1.075 124 S CB 0.461 63.696 63.200 0.058 0.000 0.996 124 S HN 0.530 nan 8.310 nan 0.000 0.487 125 F N -0.166 119.782 119.950 -0.003 0.000 2.664 125 F HA 0.676 5.203 4.527 0.001 0.000 0.317 125 F C -0.884 174.904 175.800 -0.020 0.000 1.108 125 F CA -1.658 56.329 58.000 -0.022 0.000 0.957 125 F CB 1.006 39.984 39.000 -0.037 0.000 1.365 125 F HN 0.271 nan 8.300 nan 0.000 0.475 126 M N 3.019 122.577 119.600 -0.071 0.000 2.251 126 M HA 0.358 4.839 4.480 0.001 0.000 0.346 126 M C -0.892 175.244 176.300 -0.274 0.000 1.499 126 M CA 0.029 55.244 55.300 -0.141 0.000 1.128 126 M CB 0.423 33.023 32.600 -0.000 0.000 1.809 126 M HN 0.704 nan 8.290 nan 0.000 0.464 127 c N 3.897 122.292 118.600 -0.340 0.000 2.871 127 c HA 0.315 4.885 4.570 0.001 0.000 0.378 127 c C -1.322 172.679 174.090 -0.147 0.000 1.052 127 c CA -0.941 55.216 56.329 -0.286 0.000 1.250 127 c CB 1.451 43.602 42.510 -0.597 0.000 1.689 127 c HN 0.865 nan 8.230 nan 0.000 0.506 128 D N 6.688 127.052 120.400 -0.062 0.000 2.380 128 D HA 0.385 5.025 4.640 0.001 0.000 0.230 128 D C -1.363 174.919 176.300 -0.029 0.000 1.154 128 D CA -1.821 52.154 54.000 -0.041 0.000 0.859 128 D CB 1.555 42.337 40.800 -0.030 0.000 1.045 128 D HN 0.529 nan 8.370 nan 0.000 0.495 129 P HA 0.043 nan 4.420 nan 0.000 0.255 129 P C -0.090 177.155 177.300 -0.092 0.000 1.357 129 P CA -0.216 62.860 63.100 -0.040 0.000 0.839 129 P CB -0.177 31.537 31.700 0.023 0.000 1.356 130 T N 0.857 115.371 114.554 -0.067 0.000 2.871 130 T HA 0.294 4.645 4.350 0.001 0.000 0.296 130 T C 1.505 176.150 174.700 -0.093 0.000 0.998 130 T CA 1.600 63.664 62.100 -0.061 0.000 1.162 130 T CB -0.135 68.708 68.868 -0.042 0.000 0.947 130 T HN 0.388 nan 8.240 nan 0.000 0.536 131 G N 2.204 110.955 108.800 -0.081 0.000 2.194 131 G HA2 -0.279 3.681 3.960 0.001 0.000 0.236 131 G HA3 -0.279 3.681 3.960 0.001 0.000 0.236 131 G C 1.075 175.900 174.900 -0.125 0.000 0.987 131 G CA 0.163 45.207 45.100 -0.093 0.000 0.635 131 G HN 0.684 nan 8.290 nan 0.000 0.520 132 V N 2.086 121.910 119.914 -0.150 0.000 2.594 132 V HA -0.015 4.105 4.120 0.001 0.000 0.253 132 V C 2.010 178.094 176.094 -0.017 0.000 1.069 132 V CA 2.794 65.000 62.300 -0.156 0.000 1.082 132 V CB -0.158 31.591 31.823 -0.123 0.000 0.680 132 V HN 0.667 nan 8.190 nan 0.000 0.469 133 D N 0.040 120.439 120.400 -0.001 0.000 2.538 133 D HA 0.096 4.737 4.640 0.001 0.000 0.234 133 D C 0.412 176.708 176.300 -0.006 0.000 1.191 133 D CA 0.613 54.621 54.000 0.014 0.000 0.828 133 D CB -0.130 40.682 40.800 0.021 0.000 0.981 133 D HN 0.581 nan 8.370 nan 0.000 0.490 134 S N -1.866 113.820 115.700 -0.023 0.000 2.632 134 S HA 0.306 4.776 4.470 0.001 0.000 0.289 134 S C 0.847 175.431 174.600 -0.027 0.000 1.115 134 S CA -0.819 57.366 58.200 -0.025 0.000 0.889 134 S CB 2.473 65.652 63.200 -0.034 0.000 1.116 134 S HN -0.008 nan 8.310 nan 0.000 0.486 135 E N 0.405 120.592 120.200 -0.021 0.000 2.118 135 E HA -0.202 4.148 4.350 0.001 0.000 0.195 135 E C 1.020 177.604 176.600 -0.027 0.000 0.992 135 E CA 1.690 58.079 56.400 -0.018 0.000 0.804 135 E CB -0.092 29.599 29.700 -0.014 0.000 0.741 135 E HN 0.736 nan 8.360 nan 0.000 0.458 136 E N -0.254 119.925 120.200 -0.036 0.000 2.216 136 E HA 0.144 4.494 4.350 0.001 0.000 0.192 136 E C 0.826 177.384 176.600 -0.069 0.000 0.988 136 E CA 0.683 57.057 56.400 -0.043 0.000 0.834 136 E CB 0.098 29.773 29.700 -0.041 0.000 0.772 136 E HN 0.417 nan 8.360 nan 0.000 0.479 137 G N 0.154 108.899 108.800 -0.092 0.000 2.741 137 G HA2 -0.004 3.957 3.960 0.001 0.000 0.222 137 G HA3 -0.004 3.957 3.960 0.001 0.000 0.222 137 G C -0.173 174.580 174.900 -0.244 0.000 1.364 137 G CA -0.557 44.441 45.100 -0.169 0.000 0.866 137 G HN 0.561 nan 8.290 nan 0.000 0.555 138 A N -1.116 121.420 122.820 -0.473 0.000 2.311 138 A HA 0.955 5.276 4.320 0.001 0.000 0.334 138 A C 0.233 177.603 177.584 -0.356 0.000 1.139 138 A CA 0.586 52.334 52.037 -0.481 0.000 0.830 138 A CB 1.645 20.191 19.000 -0.758 0.000 1.234 138 A HN 1.661 nan 8.150 nan 0.000 0.483 139 T N 0.447 114.928 114.554 -0.120 0.000 2.881 139 T HA 0.558 4.909 4.350 0.001 0.000 0.290 139 T C -0.822 173.955 174.700 0.129 0.000 1.000 139 T CA -0.221 61.904 62.100 0.042 0.000 0.978 139 T CB 0.752 69.632 68.868 0.021 0.000 0.997 139 T HN 0.773 nan 8.240 nan 0.000 0.443 140 c N 1.921 120.672 118.600 0.252 0.000 3.044 140 c HA 1.039 5.609 4.570 0.001 0.000 0.315 140 c C -0.304 173.930 174.090 0.239 0.000 1.320 140 c CA -0.647 55.840 56.329 0.263 0.000 1.582 140 c CB 1.509 44.230 42.510 0.352 0.000 2.039 140 c HN 1.099 nan 8.230 nan 0.000 0.466 141 A N 0.213 123.184 122.820 0.250 0.000 2.549 141 A HA 0.866 5.187 4.320 0.001 0.000 0.297 141 A C -1.613 176.009 177.584 0.064 0.000 1.061 141 A CA -0.440 51.656 52.037 0.098 0.000 0.690 141 A CB 1.612 20.646 19.000 0.057 0.000 1.287 141 A HN 1.619 nan 8.150 nan 0.000 0.402 142 V N 1.807 121.631 119.914 -0.150 0.000 2.817 142 V HA 0.548 4.668 4.120 0.001 0.000 0.303 142 V C -1.199 174.705 176.094 -0.317 0.000 1.151 142 V CA -0.694 61.434 62.300 -0.287 0.000 0.929 142 V CB 1.937 33.347 31.823 -0.689 0.000 1.030 142 V HN 0.917 nan 8.190 nan 0.000 0.427 143 K N 5.647 125.893 120.400 -0.257 0.000 2.143 143 K HA 0.627 4.948 4.320 0.001 0.000 0.272 143 K C -1.472 174.940 176.600 -0.313 0.000 1.001 143 K CA -0.128 56.044 56.287 -0.191 0.000 0.915 143 K CB 1.510 33.903 32.500 -0.180 0.000 1.047 143 K HN 0.554 nan 8.250 nan 0.000 0.458 144 F N 0.382 120.335 119.950 0.005 0.000 2.520 144 F HA 0.612 5.140 4.527 0.001 0.000 0.322 144 F C 0.668 176.549 175.800 0.134 0.000 1.103 144 F CA -0.365 57.725 58.000 0.150 0.000 0.926 144 F CB 2.511 41.651 39.000 0.234 0.000 1.154 144 F HN 0.652 nan 8.300 nan 0.000 0.453 145 G N 0.383 109.436 108.800 0.422 0.000 2.506 145 G HA2 0.367 4.328 3.960 0.001 0.000 0.292 145 G HA3 0.367 4.328 3.960 0.001 0.000 0.292 145 G C -1.538 173.658 174.900 0.494 0.000 1.425 145 G CA -0.918 44.393 45.100 0.352 0.000 0.788 145 G HN 0.594 nan 8.290 nan 0.000 0.490 146 S N -0.596 115.356 115.700 0.419 0.000 2.558 146 S HA 0.070 4.540 4.470 0.001 0.000 0.288 146 S C 1.032 176.001 174.600 0.615 0.000 1.318 146 S CA 0.188 58.665 58.200 0.462 0.000 1.056 146 S CB 0.225 63.677 63.200 0.420 0.000 0.853 146 S HN 0.586 nan 8.310 nan 0.000 0.505 147 W N 4.342 125.812 121.300 0.283 0.000 2.481 147 W HA -0.003 4.658 4.660 0.001 0.000 0.293 147 W C 1.452 178.092 176.519 0.201 0.000 1.201 147 W CA 1.252 58.694 57.345 0.161 0.000 1.328 147 W CB 0.009 29.472 29.460 0.006 0.000 1.112 147 W HN 0.723 nan 8.180 nan 0.000 0.546 148 V N -2.801 117.249 119.914 0.226 0.000 3.621 148 V HA 0.227 4.348 4.120 0.001 0.000 0.263 148 V C -0.388 175.652 176.094 -0.089 0.000 1.272 148 V CA 0.034 62.321 62.300 -0.022 0.000 1.080 148 V CB -0.872 30.865 31.823 -0.143 0.000 0.816 148 V HN -0.025 nan 8.190 nan 0.000 0.451 149 Y N 2.518 122.906 120.300 0.147 0.000 2.330 149 Y HA 0.697 5.247 4.550 0.001 0.000 0.336 149 Y C 1.061 176.756 175.900 -0.342 0.000 1.036 149 Y CA -0.101 57.991 58.100 -0.014 0.000 1.125 149 Y CB 1.630 40.118 38.460 0.048 0.000 1.194 149 Y HN 0.301 nan 8.280 nan 0.000 0.469 150 S N 0.824 116.274 115.700 -0.417 0.000 2.661 150 S HA 0.303 4.774 4.470 0.001 0.000 0.265 150 S C 1.528 175.860 174.600 -0.446 0.000 1.225 150 S CA -0.220 57.407 58.200 -0.953 0.000 0.986 150 S CB 0.909 63.682 63.200 -0.711 0.000 1.008 150 S HN 0.914 nan 8.310 nan 0.000 0.565 151 G N -0.606 107.884 108.800 -0.517 0.000 2.498 151 G HA2 -0.042 3.918 3.960 0.001 0.000 0.219 151 G HA3 -0.042 3.918 3.960 0.001 0.000 0.219 151 G C 0.869 175.657 174.900 -0.187 0.000 1.119 151 G CA 0.157 45.055 45.100 -0.336 0.000 0.766 151 G HN 0.701 nan 8.290 nan 0.000 0.552 152 F N -0.039 119.849 119.950 -0.103 0.000 2.661 152 F HA 0.140 4.667 4.527 0.001 0.000 0.298 152 F C 2.479 178.251 175.800 -0.047 0.000 1.137 152 F CA 0.499 58.464 58.000 -0.058 0.000 1.454 152 F CB 0.435 39.409 39.000 -0.044 0.000 1.103 152 F HN 0.186 nan 8.300 nan 0.000 0.577 153 E N -0.220 120.045 120.200 0.108 0.000 2.354 153 E HA 0.265 4.616 4.350 0.001 0.000 0.203 153 E C 0.127 176.681 176.600 -0.076 0.000 0.841 153 E CA 0.376 56.792 56.400 0.027 0.000 1.046 153 E CB 0.864 30.636 29.700 0.119 0.000 1.040 153 E HN 0.108 nan 8.360 nan 0.000 0.504 154 I N 1.732 122.274 120.570 -0.046 0.000 2.410 154 I HA 0.272 4.442 4.170 0.001 0.000 0.286 154 I C -0.931 175.181 176.117 -0.008 0.000 1.009 154 I CA -0.865 60.415 61.300 -0.033 0.000 1.111 154 I CB 1.608 39.613 38.000 0.009 0.000 1.262 154 I HN -0.019 nan 8.210 nan 0.000 0.443 155 D N 6.516 126.920 120.400 0.007 0.000 2.277 155 D HA 0.650 5.290 4.640 0.001 0.000 0.250 155 D C -0.848 175.476 176.300 0.040 0.000 1.032 155 D CA -0.090 53.917 54.000 0.012 0.000 0.947 155 D CB 1.589 42.399 40.800 0.016 0.000 1.159 155 D HN 0.280 nan 8.370 nan 0.000 0.460 156 L N 1.350 122.597 121.223 0.040 0.000 2.323 156 L HA 0.590 4.931 4.340 0.001 0.000 0.265 156 L C -0.043 176.856 176.870 0.048 0.000 1.012 156 L CA -0.941 53.935 54.840 0.059 0.000 0.820 156 L CB 1.944 44.048 42.059 0.074 0.000 1.334 156 L HN 0.421 nan 8.230 nan 0.000 0.427 157 K N -0.533 119.899 120.400 0.052 0.000 2.536 157 K HA 0.735 5.055 4.320 0.001 0.000 0.269 157 K C -1.212 175.411 176.600 0.039 0.000 0.965 157 K CA -0.739 55.573 56.287 0.041 0.000 0.860 157 K CB 2.235 34.756 32.500 0.035 0.000 1.423 157 K HN 0.573 nan 8.250 nan 0.000 0.438 158 T N -1.679 112.895 114.554 0.032 0.000 2.885 158 T HA 0.285 4.635 4.350 0.001 0.000 0.285 158 T C -0.098 174.613 174.700 0.018 0.000 1.019 158 T CA -0.725 61.390 62.100 0.026 0.000 1.010 158 T CB 1.438 70.327 68.868 0.035 0.000 1.022 158 T HN 0.520 nan 8.240 nan 0.000 0.466 159 D N 0.723 121.129 120.400 0.011 0.000 2.277 159 D HA 0.110 4.750 4.640 0.001 0.000 0.208 159 D C 0.792 177.098 176.300 0.009 0.000 0.962 159 D CA 1.036 55.040 54.000 0.008 0.000 0.865 159 D CB 0.431 41.233 40.800 0.003 0.000 0.939 159 D HN 0.698 nan 8.370 nan 0.000 0.510 160 T N -0.912 113.649 114.554 0.012 0.000 2.853 160 T HA 0.184 4.535 4.350 0.001 0.000 0.311 160 T C -1.023 173.688 174.700 0.019 0.000 1.307 160 T CA -0.698 61.410 62.100 0.014 0.000 1.019 160 T CB 1.705 70.580 68.868 0.011 0.000 1.264 160 T HN -0.388 nan 8.240 nan 0.000 0.497 161 D N 1.536 121.946 120.400 0.016 0.000 2.339 161 D HA 0.192 4.832 4.640 0.001 0.000 0.217 161 D C 0.033 176.341 176.300 0.014 0.000 1.050 161 D CA 0.303 54.314 54.000 0.018 0.000 0.856 161 D CB 0.470 41.279 40.800 0.014 0.000 0.922 161 D HN 0.259 nan 8.370 nan 0.000 0.518 162 Q N 0.446 120.254 119.800 0.012 0.000 2.303 162 Q HA 0.268 4.609 4.340 0.001 0.000 0.257 162 Q C -0.586 175.421 176.000 0.012 0.000 0.941 162 Q CA -0.443 55.364 55.803 0.007 0.000 0.931 162 Q CB 1.666 30.407 28.738 0.005 0.000 1.215 162 Q HN -0.128 nan 8.270 nan 0.000 0.437 163 V N 3.235 123.152 119.914 0.005 0.000 2.673 163 V HA -0.051 4.070 4.120 0.001 0.000 0.303 163 V C 0.251 176.346 176.094 0.003 0.000 1.046 163 V CA -0.097 62.209 62.300 0.009 0.000 1.126 163 V CB 0.869 32.680 31.823 -0.020 0.000 0.934 163 V HN 0.714 nan 8.190 nan 0.000 0.487 164 D N 4.299 124.700 120.400 0.001 0.000 2.346 164 D HA 0.140 4.780 4.640 0.001 0.000 0.260 164 D C 0.482 176.788 176.300 0.011 0.000 1.252 164 D CA 0.247 54.246 54.000 -0.001 0.000 0.895 164 D CB 0.678 41.468 40.800 -0.017 0.000 1.097 164 D HN 0.458 nan 8.370 nan 0.000 0.489 165 L N 2.849 124.090 121.223 0.030 0.000 2.728 165 L HA 0.045 4.385 4.340 0.001 0.000 0.238 165 L C 2.055 178.988 176.870 0.105 0.000 1.143 165 L CA -0.053 54.827 54.840 0.067 0.000 0.937 165 L CB 0.021 42.087 42.059 0.010 0.000 1.225 165 L HN 0.360 nan 8.230 nan 0.000 0.507 166 S N -1.895 113.851 115.700 0.077 0.000 2.447 166 S HA -0.074 4.397 4.470 0.001 0.000 0.233 166 S C 1.523 176.184 174.600 0.103 0.000 1.006 166 S CA 0.843 59.091 58.200 0.080 0.000 0.957 166 S CB -0.084 63.153 63.200 0.062 0.000 0.773 166 S HN 0.280 nan 8.310 nan 0.000 0.507 167 S N 0.368 116.136 115.700 0.114 0.000 2.574 167 S HA 0.329 4.800 4.470 0.001 0.000 0.242 167 S C -0.328 174.358 174.600 0.143 0.000 0.982 167 S CA -0.727 57.544 58.200 0.119 0.000 0.977 167 S CB -0.298 62.972 63.200 0.116 0.000 0.814 167 S HN 0.630 nan 8.310 nan 0.000 0.464 168 Y N 2.451 122.793 120.300 0.071 0.000 2.425 168 Y HA 0.197 4.747 4.550 0.001 0.000 0.331 168 Y C 0.062 176.049 175.900 0.145 0.000 1.157 168 Y CA -0.948 57.209 58.100 0.095 0.000 1.372 168 Y CB 0.179 38.679 38.460 0.068 0.000 1.253 168 Y HN 0.306 nan 8.280 nan 0.000 0.536 169 Y N 6.487 126.435 120.300 -0.587 0.000 2.713 169 Y HA 0.212 4.762 4.550 0.001 0.000 0.341 169 Y C 0.968 176.790 175.900 -0.130 0.000 1.167 169 Y CA -0.425 57.483 58.100 -0.320 0.000 1.503 169 Y CB 0.365 38.617 38.460 -0.348 0.000 1.199 169 Y HN 0.795 nan 8.280 nan 0.000 0.525 170 A N 3.590 126.266 122.820 -0.240 0.000 2.125 170 A HA -0.099 4.221 4.320 0.001 0.000 0.219 170 A C 1.767 179.109 177.584 -0.403 0.000 1.156 170 A CA 1.694 53.614 52.037 -0.195 0.000 0.671 170 A CB -0.286 18.665 19.000 -0.082 0.000 0.794 170 A HN 0.629 nan 8.150 nan 0.000 0.459 171 S N -0.384 114.714 115.700 -1.002 0.000 2.601 171 S HA 0.224 4.695 4.470 0.001 0.000 0.244 171 S C 0.553 174.719 174.600 -0.723 0.000 1.001 171 S CA -0.019 57.712 58.200 -0.782 0.000 0.984 171 S CB -0.103 62.757 63.200 -0.567 0.000 0.842 171 S HN 0.525 nan 8.310 nan 0.000 0.474 172 S N 1.774 117.102 115.700 -0.620 0.000 2.566 172 S HA 0.064 4.535 4.470 0.001 0.000 0.280 172 S C 1.426 175.994 174.600 -0.054 0.000 1.343 172 S CA -0.128 58.029 58.200 -0.072 0.000 1.036 172 S CB 0.409 63.676 63.200 0.111 0.000 0.866 172 S HN 0.212 nan 8.310 nan 0.000 0.526 173 K N 1.917 122.274 120.400 -0.072 0.000 2.280 173 K HA -0.035 4.286 4.320 0.001 0.000 0.202 173 K C -0.353 175.928 176.600 -0.532 0.000 1.047 173 K CA 1.196 57.276 56.287 -0.344 0.000 0.942 173 K CB -0.276 31.907 32.500 -0.528 0.000 0.739 173 K HN 0.644 nan 8.250 nan 0.000 0.457 174 Y N 1.219 121.634 120.300 0.191 0.000 2.376 174 Y HA 0.189 4.739 4.550 0.001 0.000 0.340 174 Y C 0.172 176.228 175.900 0.261 0.000 0.965 174 Y CA -1.531 56.717 58.100 0.247 0.000 1.078 174 Y CB 1.329 39.990 38.460 0.334 0.000 1.193 174 Y HN -0.010 nan 8.280 nan 0.000 0.452 175 E N 2.609 122.984 120.200 0.293 0.000 2.242 175 E HA 0.551 4.901 4.350 0.001 0.000 0.275 175 E C -1.044 175.602 176.600 0.076 0.000 1.002 175 E CA -0.823 55.668 56.400 0.152 0.000 0.841 175 E CB 1.527 31.278 29.700 0.085 0.000 1.109 175 E HN 0.322 nan 8.360 nan 0.000 0.394 176 I N 3.553 124.034 120.570 -0.148 0.000 2.331 176 I HA 0.065 4.236 4.170 0.001 0.000 0.292 176 I C 1.000 177.076 176.117 -0.068 0.000 0.998 176 I CA -0.450 60.754 61.300 -0.159 0.000 1.267 176 I CB 0.860 38.604 38.000 -0.427 0.000 1.386 176 I HN 0.794 nan 8.210 nan 0.000 0.476 177 L N 4.079 125.300 121.223 -0.004 0.000 2.168 177 L HA 0.052 4.393 4.340 0.001 0.000 0.203 177 L C 0.721 177.582 176.870 -0.014 0.000 1.078 177 L CA 0.743 55.580 54.840 -0.005 0.000 0.780 177 L CB -0.124 41.939 42.059 0.006 0.000 0.939 177 L HN 0.792 nan 8.230 nan 0.000 0.451 178 S N -1.264 114.431 115.700 -0.008 0.000 2.547 178 S HA 0.769 5.240 4.470 0.001 0.000 0.270 178 S C -1.021 173.570 174.600 -0.016 0.000 1.150 178 S CA -0.506 57.684 58.200 -0.015 0.000 0.850 178 S CB 2.487 65.684 63.200 -0.005 0.000 1.118 178 S HN 0.104 nan 8.310 nan 0.000 0.461 179 A N 1.635 124.438 122.820 -0.029 0.000 2.442 179 A HA 0.825 5.146 4.320 0.001 0.000 0.284 179 A C -0.218 177.346 177.584 -0.033 0.000 1.058 179 A CA -0.375 51.639 52.037 -0.039 0.000 0.738 179 A CB 1.032 19.995 19.000 -0.061 0.000 1.242 179 A HN 1.658 nan 8.150 nan 0.000 0.421 180 T N -0.011 114.523 114.554 -0.034 0.000 2.908 180 T HA 0.748 5.099 4.350 0.001 0.000 0.290 180 T C -0.696 173.984 174.700 -0.034 0.000 1.034 180 T CA -0.671 61.415 62.100 -0.023 0.000 1.010 180 T CB 1.614 70.475 68.868 -0.011 0.000 1.068 180 T HN 0.924 nan 8.240 nan 0.000 0.481 181 Q N 0.832 120.629 119.800 -0.005 0.000 2.290 181 Q HA 0.602 4.942 4.340 0.001 0.000 0.269 181 Q C -1.557 174.463 176.000 0.034 0.000 1.016 181 Q CA -0.852 54.961 55.803 0.017 0.000 0.754 181 Q CB 1.757 30.550 28.738 0.091 0.000 1.247 181 Q HN 0.620 nan 8.270 nan 0.000 0.451 182 T N 2.253 116.825 114.554 0.029 0.000 2.879 182 T HA 0.359 4.709 4.350 0.001 0.000 0.290 182 T C -0.683 174.035 174.700 0.030 0.000 0.993 182 T CA -0.703 61.412 62.100 0.025 0.000 0.975 182 T CB 1.580 70.454 68.868 0.011 0.000 0.981 182 T HN 0.584 nan 8.240 nan 0.000 0.439 183 R N 2.682 123.200 120.500 0.030 0.000 2.537 183 R HA 0.210 4.551 4.340 0.001 0.000 0.280 183 R C -0.488 175.816 176.300 0.007 0.000 1.058 183 R CA 0.260 56.375 56.100 0.025 0.000 1.057 183 R CB 0.424 30.738 30.300 0.023 0.000 0.973 183 R HN 0.623 nan 8.270 nan 0.000 0.438 184 Q N 2.557 122.353 119.800 -0.005 0.000 2.372 184 Q HA 0.389 4.729 4.340 0.001 0.000 0.273 184 Q C -1.376 174.594 176.000 -0.050 0.000 1.078 184 Q CA -1.082 54.705 55.803 -0.026 0.000 0.806 184 Q CB 3.029 31.747 28.738 -0.034 0.000 1.332 184 Q HN 0.360 nan 8.270 nan 0.000 0.435 185 V N 2.590 122.468 119.914 -0.060 0.000 2.384 185 V HA 0.304 4.425 4.120 0.001 0.000 0.287 185 V C -0.478 175.532 176.094 -0.141 0.000 1.020 185 V CA -0.744 61.492 62.300 -0.106 0.000 0.850 185 V CB 1.430 33.207 31.823 -0.076 0.000 0.987 185 V HN 0.635 nan 8.190 nan 0.000 0.436 186 Q N 3.343 122.981 119.800 -0.270 0.000 2.337 186 Q HA 0.492 4.832 4.340 0.001 0.000 0.266 186 Q C -0.808 174.854 176.000 -0.563 0.000 1.023 186 Q CA -0.466 55.084 55.803 -0.422 0.000 0.829 186 Q CB 2.339 30.637 28.738 -0.733 0.000 1.306 186 Q HN 0.718 nan 8.270 nan 0.000 0.449 187 H N 2.755 121.606 119.070 -0.365 0.000 2.623 187 H HA 0.261 4.818 4.556 0.001 0.000 0.299 187 H C -0.673 174.496 175.328 -0.266 0.000 1.052 187 H CA -0.235 55.670 56.048 -0.238 0.000 1.231 187 H CB 0.429 30.121 29.762 -0.116 0.000 1.389 187 H HN 0.452 nan 8.280 nan 0.000 0.469 188 Y N 0.946 121.264 120.300 0.029 0.000 2.301 188 Y HA -0.051 4.499 4.550 0.001 0.000 0.325 188 Y C 1.984 177.879 175.900 -0.007 0.000 1.203 188 Y CA -0.517 57.568 58.100 -0.025 0.000 1.255 188 Y CB 1.196 39.574 38.460 -0.136 0.000 1.232 188 Y HN 0.570 nan 8.280 nan 0.000 0.501 189 S N -0.259 115.542 115.700 0.169 0.000 2.370 189 S HA -0.274 4.197 4.470 0.001 0.000 0.226 189 S C 2.105 176.741 174.600 0.059 0.000 1.033 189 S CA 1.294 59.547 58.200 0.087 0.000 1.011 189 S CB -1.406 61.831 63.200 0.062 0.000 0.852 189 S HN 0.943 nan 8.310 nan 0.000 0.457 190 C N 1.230 120.548 119.300 0.030 0.000 2.396 190 C HA 0.079 4.540 4.460 0.001 0.000 0.277 190 C C 1.200 176.198 174.990 0.012 0.000 1.231 190 C CA -0.842 58.167 59.018 -0.015 0.000 1.775 190 C CB -2.119 25.560 27.740 -0.101 0.000 2.036 190 C HN 0.644 nan 8.230 nan 0.000 0.484 191 C N 0.967 120.298 119.300 0.052 0.000 2.535 191 C HA 0.473 4.933 4.460 0.001 0.000 0.319 191 C C -0.901 174.167 174.990 0.130 0.000 1.171 191 C CA -0.683 58.390 59.018 0.092 0.000 1.394 191 C CB 1.538 29.345 27.740 0.112 0.000 1.990 191 C HN 0.358 nan 8.230 nan 0.000 0.466 192 P HA -0.076 nan 4.420 nan 0.000 0.223 192 P C -0.032 177.365 177.300 0.162 0.000 1.151 192 P CA 1.351 64.537 63.100 0.142 0.000 0.787 192 P CB 0.310 32.089 31.700 0.131 0.000 0.788 193 E N 1.931 122.219 120.200 0.146 0.000 2.216 193 E HA 0.354 4.705 4.350 0.001 0.000 0.279 193 E C -2.370 174.164 176.600 -0.110 0.000 0.997 193 E CA -3.238 53.157 56.400 -0.007 0.000 0.817 193 E CB -0.569 29.121 29.700 -0.015 0.000 1.096 193 E HN 0.200 nan 8.360 nan 0.000 0.393 194 P HA 0.032 nan 4.420 nan 0.000 0.271 194 P C -1.028 176.068 177.300 -0.339 0.000 1.218 194 P CA -0.033 62.735 63.100 -0.553 0.000 0.780 194 P CB 0.372 31.586 31.700 -0.810 0.000 0.901 195 Y N 1.219 121.324 120.300 -0.325 0.000 2.420 195 Y HA 0.401 4.952 4.550 0.001 0.000 0.334 195 Y C 0.764 176.563 175.900 -0.168 0.000 1.094 195 Y CA -1.043 56.971 58.100 -0.143 0.000 1.126 195 Y CB 1.527 40.033 38.460 0.077 0.000 1.217 195 Y HN 0.119 nan 8.280 nan 0.000 0.462 196 I N 2.468 123.034 120.570 -0.007 0.000 2.493 196 I HA 0.334 4.504 4.170 0.001 0.000 0.298 196 I C -0.787 175.342 176.117 0.020 0.000 0.998 196 I CA -0.818 60.468 61.300 -0.025 0.000 1.137 196 I CB 1.340 39.320 38.000 -0.033 0.000 1.310 196 I HN 0.725 nan 8.210 nan 0.000 0.445 197 D N 3.510 123.905 120.400 -0.007 0.000 2.570 197 D HA 0.567 5.207 4.640 0.001 0.000 0.244 197 D C -1.412 174.917 176.300 0.048 0.000 1.178 197 D CA -0.597 53.406 54.000 0.005 0.000 0.881 197 D CB 2.057 42.781 40.800 -0.127 0.000 1.453 197 D HN 0.117 nan 8.370 nan 0.000 0.447 198 V N 1.273 121.261 119.914 0.123 0.000 2.357 198 V HA 0.422 4.543 4.120 0.001 0.000 0.284 198 V C -0.523 175.655 176.094 0.141 0.000 1.018 198 V CA -0.820 61.568 62.300 0.147 0.000 0.841 198 V CB 0.974 32.931 31.823 0.223 0.000 0.991 198 V HN 0.616 nan 8.190 nan 0.000 0.437 199 N N 4.206 122.939 118.700 0.054 0.000 2.420 199 N HA 0.316 5.056 4.740 0.001 0.000 0.249 199 N C -0.827 174.663 175.510 -0.034 0.000 1.033 199 N CA -0.403 52.650 53.050 0.005 0.000 0.944 199 N CB 1.163 39.644 38.487 -0.010 0.000 1.113 199 N HN 0.571 nan 8.380 nan 0.000 0.502 200 L N 5.255 126.420 121.223 -0.098 0.000 2.278 200 L HA 0.454 4.794 4.340 0.001 0.000 0.287 200 L C -1.166 175.617 176.870 -0.144 0.000 1.072 200 L CA -0.314 54.397 54.840 -0.215 0.000 0.819 200 L CB 0.694 42.486 42.059 -0.446 0.000 1.176 200 L HN 0.269 nan 8.230 nan 0.000 0.435 201 V N 6.332 126.193 119.914 -0.088 0.000 2.378 201 V HA 0.505 4.626 4.120 0.001 0.000 0.288 201 V C -0.420 175.670 176.094 -0.007 0.000 1.016 201 V CA -0.623 61.662 62.300 -0.025 0.000 0.840 201 V CB 1.778 33.600 31.823 -0.002 0.000 0.994 201 V HN 0.506 nan 8.190 nan 0.000 0.431 202 V N 5.045 124.989 119.914 0.050 0.000 2.448 202 V HA 0.545 4.665 4.120 0.001 0.000 0.295 202 V C -0.060 176.172 176.094 0.230 0.000 1.025 202 V CA -0.929 61.427 62.300 0.093 0.000 0.859 202 V CB 1.984 33.836 31.823 0.049 0.000 0.988 202 V HN 0.642 nan 8.190 nan 0.000 0.431 203 K N 5.081 125.586 120.400 0.175 0.000 2.265 203 K HA 0.643 4.963 4.320 0.001 0.000 0.267 203 K C -1.100 175.631 176.600 0.218 0.000 0.994 203 K CA -0.254 56.123 56.287 0.151 0.000 0.860 203 K CB 1.573 34.099 32.500 0.044 0.000 1.099 203 K HN 0.668 nan 8.250 nan 0.000 0.448 204 F N 0.925 120.870 119.950 -0.009 0.000 2.645 204 F HA 0.679 5.207 4.527 0.001 0.000 0.310 204 F C -0.746 175.087 175.800 0.056 0.000 1.102 204 F CA -1.290 56.719 58.000 0.013 0.000 0.952 204 F CB 1.321 40.329 39.000 0.012 0.000 1.326 204 F HN 0.437 nan 8.300 nan 0.000 0.456 205 R N 0.242 120.838 120.500 0.161 0.000 2.764 205 R HA 0.449 4.789 4.340 0.001 0.000 0.270 205 R C -1.694 174.778 176.300 0.287 0.000 1.014 205 R CA -1.014 55.148 56.100 0.105 0.000 0.904 205 R CB 1.723 32.033 30.300 0.016 0.000 1.236 205 R HN 0.778 nan 8.270 nan 0.000 0.466 206 E N 1.916 122.254 120.200 0.230 0.000 2.480 206 E HA -0.019 4.331 4.350 0.001 0.000 0.258 206 E C -0.417 176.206 176.600 0.039 0.000 0.984 206 E CA 0.144 56.607 56.400 0.105 0.000 0.930 206 E CB 0.750 30.483 29.700 0.056 0.000 0.936 206 E HN 0.215 nan 8.360 nan 0.000 0.466 207 R N 3.297 123.788 120.500 -0.014 0.000 2.489 207 R HA 0.023 4.364 4.340 0.001 0.000 0.287 207 R C 0.409 176.695 176.300 -0.022 0.000 1.053 207 R CA 0.213 56.308 56.100 -0.008 0.000 1.036 207 R CB 0.403 30.686 30.300 -0.028 0.000 0.966 207 R HN 0.564 nan 8.270 nan 0.000 0.432 208 R N 0.000 120.494 120.500 -0.009 0.000 2.786 208 R HA 0.000 4.340 4.340 0.001 0.000 0.208 208 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 208 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535