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 3b5o_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEFNHLTKQ LNQLLAQDYV AFSITENPVV QXLSQASFAQ IAYVXQQYSI DATA SEQUENCE FPKELVGFTE LARRKALGAG WNGVAQELQE NIDEEXGSTT GGISHYTLLA DATA SEQUENCE DGLEEGLGVA VKNTXPSVAT SKLLRTVLSL FDRQVDYVLG ATYAIEATSI DATA SEQUENCE PELTLIVKLV EWLHEGAIPK DLQYFFSKHL DXXXXXXXAG LRTSVAAYIQ DATA SEQUENCE PEEFGEFAAG FRAXIDAXQV WWQELAQEAI SSEVVLS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 0 G C 0.000 174.859 174.900 -0.069 0.000 0.946 0 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 3 F N 3.002 122.889 119.950 -0.106 0.000 2.186 3 F HA 0.017 4.547 4.527 0.005 0.000 0.299 3 F C 1.695 177.254 175.800 -0.403 0.000 1.090 3 F CA 1.928 59.628 58.000 -0.501 0.000 1.307 3 F CB -0.230 38.478 39.000 -0.487 0.000 1.019 3 F HN 0.088 nan 8.300 nan 0.000 0.489 4 N N -0.167 118.340 118.700 -0.322 0.000 2.104 4 N HA -0.198 4.545 4.740 0.005 0.000 0.190 4 N C 1.791 177.145 175.510 -0.260 0.000 1.024 4 N CA 1.561 54.408 53.050 -0.338 0.000 0.853 4 N CB -0.783 37.565 38.487 -0.233 0.000 1.008 4 N HN 0.364 nan 8.380 nan 0.000 0.424 5 H N 0.424 119.383 119.070 -0.184 0.000 2.353 5 H HA -0.049 4.511 4.556 0.005 0.000 0.300 5 H C 2.079 177.276 175.328 -0.218 0.000 1.090 5 H CA 0.628 56.589 56.048 -0.145 0.000 1.327 5 H CB -0.676 29.049 29.762 -0.061 0.000 1.383 5 H HN 0.131 nan 8.280 nan 0.000 0.508 6 L N 1.021 122.118 121.223 -0.209 0.000 2.017 6 L HA -0.165 4.178 4.340 0.005 0.000 0.208 6 L C 2.553 179.169 176.870 -0.425 0.000 1.073 6 L CA 2.465 57.105 54.840 -0.333 0.000 0.745 6 L CB -1.080 40.649 42.059 -0.549 0.000 0.894 6 L HN 0.455 nan 8.230 nan 0.000 0.432 7 T N -3.223 110.943 114.554 -0.647 0.000 2.821 7 T HA -0.208 4.145 4.350 0.005 0.000 0.267 7 T C 1.973 176.544 174.700 -0.214 0.000 1.046 7 T CA 1.300 63.096 62.100 -0.507 0.000 1.139 7 T CB -0.390 68.024 68.868 -0.757 0.000 0.871 7 T HN 0.171 nan 8.240 nan 0.000 0.454 8 K N 1.519 121.813 120.400 -0.176 0.000 2.026 8 K HA -0.130 4.193 4.320 0.005 0.000 0.208 8 K C 2.534 179.085 176.600 -0.082 0.000 1.048 8 K CA 1.883 58.122 56.287 -0.080 0.000 0.929 8 K CB -0.783 31.695 32.500 -0.036 0.000 0.713 8 K HN 0.437 nan 8.250 nan 0.000 0.439 9 Q N 0.485 120.221 119.800 -0.106 0.000 2.061 9 Q HA -0.098 4.245 4.340 0.005 0.000 0.204 9 Q C 1.954 177.879 176.000 -0.126 0.000 0.984 9 Q CA 2.036 57.783 55.803 -0.093 0.000 0.846 9 Q CB -0.372 28.314 28.738 -0.085 0.000 0.902 9 Q HN 0.468 nan 8.270 nan 0.000 0.421 10 L N 0.277 121.348 121.223 -0.253 0.000 2.083 10 L HA -0.159 4.185 4.340 0.005 0.000 0.209 10 L C 2.262 178.980 176.870 -0.254 0.000 1.083 10 L CA 1.148 55.696 54.840 -0.487 0.000 0.752 10 L CB -0.598 40.771 42.059 -1.150 0.000 0.899 10 L HN 0.340 nan 8.230 nan 0.000 0.433 11 N N -0.123 118.509 118.700 -0.113 0.000 2.166 11 N HA -0.194 4.549 4.740 0.005 0.000 0.186 11 N C 1.861 177.384 175.510 0.021 0.000 1.019 11 N CA 1.278 54.334 53.050 0.011 0.000 0.856 11 N CB -0.058 38.442 38.487 0.021 0.000 0.993 11 N HN 0.513 nan 8.380 nan 0.000 0.426 12 Q N 0.435 120.236 119.800 0.003 0.000 2.172 12 Q HA -0.043 4.300 4.340 0.005 0.000 0.200 12 Q C 2.116 178.152 176.000 0.061 0.000 0.964 12 Q CA 0.466 56.283 55.803 0.025 0.000 0.855 12 Q CB -0.050 28.692 28.738 0.007 0.000 0.918 12 Q HN 0.197 nan 8.270 nan 0.000 0.444 13 L N 0.943 122.205 121.223 0.066 0.000 2.012 13 L HA -0.202 4.141 4.340 0.005 0.000 0.210 13 L C 2.000 179.010 176.870 0.232 0.000 1.073 13 L CA 1.631 56.557 54.840 0.143 0.000 0.748 13 L CB -0.659 41.479 42.059 0.132 0.000 0.891 13 L HN 0.298 nan 8.230 nan 0.000 0.431 14 L N -0.682 120.634 121.223 0.155 0.000 2.012 14 L HA -0.182 4.161 4.340 0.005 0.000 0.210 14 L C 2.444 179.426 176.870 0.188 0.000 1.073 14 L CA 1.712 56.611 54.840 0.099 0.000 0.748 14 L CB -0.505 41.546 42.059 -0.014 0.000 0.891 14 L HN 0.385 nan 8.230 nan 0.000 0.431 15 A N -0.926 121.968 122.820 0.123 0.000 1.969 15 A HA -0.211 4.112 4.320 0.005 0.000 0.218 15 A C 2.091 179.746 177.584 0.118 0.000 1.169 15 A CA 1.632 53.733 52.037 0.106 0.000 0.635 15 A CB -0.321 18.714 19.000 0.059 0.000 0.810 15 A HN 0.681 nan 8.150 nan 0.000 0.445 16 Q N -1.459 118.421 119.800 0.133 0.000 2.297 16 Q HA -0.013 4.330 4.340 0.005 0.000 0.203 16 Q C 0.459 176.523 176.000 0.105 0.000 0.931 16 Q CA 1.030 56.893 55.803 0.100 0.000 0.885 16 Q CB 0.289 29.073 28.738 0.078 0.000 0.991 16 Q HN 0.477 nan 8.270 nan 0.000 0.498 17 D N -1.408 119.102 120.400 0.183 0.000 2.469 17 D HA 0.079 4.722 4.640 0.005 0.000 0.213 17 D C -0.952 175.266 176.300 -0.137 0.000 1.135 17 D CA 0.197 54.228 54.000 0.053 0.000 0.834 17 D CB 0.644 41.476 40.800 0.053 0.000 1.009 17 D HN 0.072 nan 8.370 nan 0.000 0.507 18 Y N 0.705 121.065 120.300 0.100 0.000 2.555 18 Y HA 0.140 4.693 4.550 0.005 0.000 0.326 18 Y C 1.498 177.428 175.900 0.050 0.000 0.984 18 Y CA -0.938 57.239 58.100 0.129 0.000 1.298 18 Y CB 1.356 40.000 38.460 0.306 0.000 1.094 18 Y HN -0.256 nan 8.280 nan 0.000 0.500 19 V N 0.001 119.917 119.914 0.003 0.000 2.594 19 V HA -0.231 3.892 4.120 0.005 0.000 0.253 19 V C 1.944 177.932 176.094 -0.176 0.000 1.069 19 V CA 2.002 64.262 62.300 -0.067 0.000 1.082 19 V CB -0.851 30.916 31.823 -0.093 0.000 0.680 19 V HN 0.722 nan 8.190 nan 0.000 0.469 20 A N -0.061 122.601 122.820 -0.264 0.000 2.019 20 A HA 0.008 4.331 4.320 0.005 0.000 0.219 20 A C 1.744 178.746 177.584 -0.970 0.000 1.164 20 A CA 1.843 53.482 52.037 -0.663 0.000 0.644 20 A CB -0.777 17.775 19.000 -0.746 0.000 0.805 20 A HN 0.634 nan 8.150 nan 0.000 0.449 21 F N -0.326 119.549 119.950 -0.125 0.000 2.664 21 F HA 0.269 4.799 4.527 0.005 0.000 0.303 21 F C 1.235 176.959 175.800 -0.125 0.000 1.092 21 F CA -0.073 57.845 58.000 -0.136 0.000 1.305 21 F CB 0.008 38.985 39.000 -0.038 0.000 1.054 21 F HN 0.066 nan 8.300 nan 0.000 0.565 22 S N 0.631 116.294 115.700 -0.062 0.000 2.513 22 S HA 0.198 4.671 4.470 0.005 0.000 0.276 22 S C 1.204 175.723 174.600 -0.135 0.000 1.254 22 S CA -0.487 57.674 58.200 -0.065 0.000 1.053 22 S CB 0.532 63.695 63.200 -0.061 0.000 0.958 22 S HN 0.219 nan 8.310 nan 0.000 0.491 23 I N 5.188 125.695 120.570 -0.105 0.000 2.756 23 I HA -0.047 4.126 4.170 0.005 0.000 0.262 23 I C 2.151 178.192 176.117 -0.127 0.000 1.225 23 I CA 1.969 63.191 61.300 -0.129 0.000 1.472 23 I CB -0.347 37.595 38.000 -0.096 0.000 1.094 23 I HN 0.936 nan 8.210 nan 0.000 0.454 24 T N -4.061 110.431 114.554 -0.104 0.000 3.034 24 T HA 0.154 4.507 4.350 0.005 0.000 0.248 24 T C 1.414 176.049 174.700 -0.107 0.000 1.040 24 T CA 0.131 62.174 62.100 -0.094 0.000 1.107 24 T CB -0.077 68.752 68.868 -0.064 0.000 0.932 24 T HN 0.168 nan 8.240 nan 0.000 0.474 25 E N 1.705 121.836 120.200 -0.115 0.000 2.498 25 E HA 0.185 4.538 4.350 0.005 0.000 0.203 25 E C 0.423 176.927 176.600 -0.159 0.000 1.013 25 E CA -0.222 56.109 56.400 -0.114 0.000 0.927 25 E CB -0.125 29.524 29.700 -0.085 0.000 1.012 25 E HN 0.570 nan 8.360 nan 0.000 0.482 26 N N 3.291 121.856 118.700 -0.225 0.000 2.412 26 N HA -0.042 4.701 4.740 0.005 0.000 0.254 26 N C -1.541 173.825 175.510 -0.241 0.000 1.232 26 N CA -0.750 52.106 53.050 -0.322 0.000 0.880 26 N CB 1.592 39.782 38.487 -0.494 0.000 1.076 26 N HN -0.159 nan 8.380 nan 0.000 0.458 27 P HA -0.088 nan 4.420 nan 0.000 0.221 27 P C 1.457 178.685 177.300 -0.120 0.000 1.150 27 P CA 0.694 63.721 63.100 -0.122 0.000 0.800 27 P CB 0.330 31.988 31.700 -0.071 0.000 0.787 28 V N 0.239 120.075 119.914 -0.129 0.000 2.323 28 V HA -0.162 3.961 4.120 0.005 0.000 0.244 28 V C 2.819 178.779 176.094 -0.224 0.000 1.041 28 V CA 1.461 63.678 62.300 -0.139 0.000 1.025 28 V CB -1.194 30.594 31.823 -0.057 0.000 0.656 28 V HN -0.070 nan 8.190 nan 0.000 0.451 29 V N -0.604 119.158 119.914 -0.252 0.000 2.324 29 V HA -0.224 3.899 4.120 0.005 0.000 0.250 29 V C 1.624 177.601 176.094 -0.195 0.000 1.060 29 V CA 1.436 63.587 62.300 -0.248 0.000 1.042 29 V CB -0.575 31.111 31.823 -0.229 0.000 0.650 29 V HN 0.549 nan 8.190 nan 0.000 0.450 33 S N 0.606 116.318 115.700 0.020 0.000 2.447 33 S HA -0.205 4.269 4.470 0.005 0.000 0.233 33 S C 1.508 176.161 174.600 0.089 0.000 1.006 33 S CA 1.431 59.680 58.200 0.083 0.000 0.957 33 S CB -0.193 63.033 63.200 0.043 0.000 0.773 33 S HN 0.709 nan 8.310 nan 0.000 0.507 34 Q N 0.564 120.396 119.800 0.055 0.000 2.350 34 Q HA 0.511 4.854 4.340 0.005 0.000 0.225 34 Q C 0.732 176.782 176.000 0.083 0.000 0.878 34 Q CA 0.226 56.064 55.803 0.058 0.000 0.935 34 Q CB 0.039 28.791 28.738 0.023 0.000 1.099 34 Q HN 0.479 nan 8.270 nan 0.000 0.527 35 A N 2.079 124.947 122.820 0.079 0.000 2.425 35 A HA 0.414 4.737 4.320 0.005 0.000 0.249 35 A C 0.368 178.102 177.584 0.251 0.000 1.084 35 A CA 0.003 52.088 52.037 0.081 0.000 0.781 35 A CB 0.507 19.457 19.000 -0.082 0.000 1.019 35 A HN 0.496 nan 8.150 nan 0.000 0.490 36 S N 1.519 117.344 115.700 0.208 0.000 2.632 36 S HA 0.340 4.813 4.470 0.005 0.000 0.267 36 S C 0.777 175.616 174.600 0.399 0.000 1.276 36 S CA 0.060 58.426 58.200 0.278 0.000 0.998 36 S CB 0.254 63.562 63.200 0.181 0.000 0.953 36 S HN 0.898 nan 8.310 nan 0.000 0.547 37 F N 1.926 122.031 119.950 0.258 0.000 2.091 37 F HA -0.109 4.421 4.527 0.005 0.000 0.299 37 F C 2.455 178.381 175.800 0.210 0.000 1.103 37 F CA 2.099 60.252 58.000 0.254 0.000 1.228 37 F CB -1.000 38.050 39.000 0.084 0.000 0.984 37 F HN 0.761 nan 8.300 nan 0.000 0.477 38 A N -0.212 122.822 122.820 0.356 0.000 1.940 38 A HA -0.254 4.070 4.320 0.005 0.000 0.219 38 A C 2.117 179.771 177.584 0.116 0.000 1.176 38 A CA 1.934 54.109 52.037 0.230 0.000 0.631 38 A CB -0.855 18.265 19.000 0.199 0.000 0.814 38 A HN 0.636 nan 8.150 nan 0.000 0.446 39 Q N -0.818 119.041 119.800 0.099 0.000 2.079 39 Q HA -0.076 4.268 4.340 0.005 0.000 0.200 39 Q C 1.892 177.926 176.000 0.057 0.000 0.974 39 Q CA 1.186 57.025 55.803 0.060 0.000 0.840 39 Q CB -0.178 28.573 28.738 0.021 0.000 0.898 39 Q HN 0.600 nan 8.270 nan 0.000 0.430 40 I N 0.447 121.009 120.570 -0.014 0.000 2.439 40 I HA -0.124 4.050 4.170 0.005 0.000 0.251 40 I C 2.248 178.314 176.117 -0.085 0.000 1.139 40 I CA 0.900 62.144 61.300 -0.093 0.000 1.438 40 I CB -1.486 36.385 38.000 -0.216 0.000 1.085 40 I HN 0.095 nan 8.210 nan 0.000 0.427 41 A N 0.444 123.166 122.820 -0.163 0.000 1.902 41 A HA -0.285 4.038 4.320 0.005 0.000 0.217 41 A C 2.377 179.966 177.584 0.009 0.000 1.181 41 A CA 1.534 53.485 52.037 -0.143 0.000 0.623 41 A CB -1.139 17.738 19.000 -0.205 0.000 0.818 41 A HN 0.476 nan 8.150 nan 0.000 0.443 42 Y N 0.827 121.100 120.300 -0.045 0.000 2.128 42 Y HA -0.078 4.475 4.550 0.006 0.000 0.284 42 Y C 1.212 177.096 175.900 -0.027 0.000 1.154 42 Y CA 1.218 59.307 58.100 -0.018 0.000 1.149 42 Y CB -0.601 37.849 38.460 -0.018 0.000 0.976 42 Y HN 0.097 nan 8.280 nan 0.000 0.505 46 Q N 0.442 120.130 119.800 -0.187 0.000 2.084 46 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 46 Q C 1.758 177.821 176.000 0.105 0.000 0.978 46 Q CA 1.676 57.409 55.803 -0.116 0.000 0.844 46 Q CB -0.228 28.322 28.738 -0.313 0.000 0.898 46 Q HN 0.425 nan 8.270 nan 0.000 0.426 47 Y N 2.188 122.482 120.300 -0.010 0.000 2.151 47 Y HA -0.283 4.270 4.550 0.005 0.000 0.284 47 Y C 2.510 178.592 175.900 0.303 0.000 1.166 47 Y CA 2.089 60.289 58.100 0.168 0.000 1.163 47 Y CB -0.459 38.029 38.460 0.047 0.000 0.974 47 Y HN 0.213 nan 8.280 nan 0.000 0.511 48 S N -0.114 115.642 115.700 0.093 0.000 2.419 48 S HA -0.231 4.242 4.470 0.005 0.000 0.235 48 S C 1.937 176.606 174.600 0.115 0.000 1.019 48 S CA 1.591 59.846 58.200 0.091 0.000 0.982 48 S CB -1.179 62.127 63.200 0.177 0.000 0.789 48 S HN 0.595 nan 8.310 nan 0.000 0.490 49 I N 0.001 120.609 120.570 0.063 0.000 2.361 49 I HA -0.077 4.096 4.170 0.005 0.000 0.251 49 I C 2.320 178.422 176.117 -0.026 0.000 1.133 49 I CA 1.241 62.547 61.300 0.010 0.000 1.413 49 I CB -0.412 37.589 38.000 0.001 0.000 1.073 49 I HN 0.252 nan 8.210 nan 0.000 0.424 50 F N 2.924 122.711 119.950 -0.271 0.000 2.084 50 F HA -0.057 4.473 4.527 0.005 0.000 0.296 50 F C -0.583 175.097 175.800 -0.199 0.000 1.111 50 F CA 1.024 58.832 58.000 -0.320 0.000 1.224 50 F CB -1.835 36.890 39.000 -0.459 0.000 0.991 50 F HN -0.002 nan 8.300 nan 0.000 0.471 51 P HA -0.224 nan 4.420 nan 0.000 0.218 51 P C 1.467 178.689 177.300 -0.130 0.000 1.148 51 P CA 1.947 64.963 63.100 -0.141 0.000 0.822 51 P CB -0.258 31.482 31.700 0.066 0.000 0.784 52 K N 0.138 120.440 120.400 -0.164 0.000 2.057 52 K HA -0.154 4.170 4.320 0.005 0.000 0.207 52 K C 1.916 178.320 176.600 -0.327 0.000 1.049 52 K CA 1.254 57.308 56.287 -0.388 0.000 0.931 52 K CB -0.115 31.935 32.500 -0.750 0.000 0.714 52 K HN -0.063 nan 8.250 nan 0.000 0.440 53 E N 0.672 120.705 120.200 -0.278 0.000 2.230 53 E HA -0.081 4.272 4.350 0.005 0.000 0.192 53 E C 2.030 178.430 176.600 -0.334 0.000 0.987 53 E CA 0.511 56.720 56.400 -0.318 0.000 0.841 53 E CB 0.022 29.608 29.700 -0.189 0.000 0.783 53 E HN 0.372 nan 8.360 nan 0.000 0.481 54 L N 0.634 121.698 121.223 -0.265 0.000 2.265 54 L HA -0.139 4.204 4.340 0.005 0.000 0.215 54 L C 2.329 179.091 176.870 -0.180 0.000 1.117 54 L CA 0.425 55.136 54.840 -0.215 0.000 0.782 54 L CB -0.324 41.490 42.059 -0.408 0.000 0.914 54 L HN -0.014 nan 8.230 nan 0.000 0.441 55 V N -0.019 119.778 119.914 -0.195 0.000 2.295 55 V HA -0.206 3.917 4.120 0.005 0.000 0.246 55 V C 2.622 178.604 176.094 -0.188 0.000 1.049 55 V CA 2.027 64.236 62.300 -0.151 0.000 1.024 55 V CB -1.262 30.479 31.823 -0.138 0.000 0.648 55 V HN 0.560 nan 8.190 nan 0.000 0.447 56 G N -0.673 107.945 108.800 -0.304 0.000 2.422 56 G HA2 -0.221 3.742 3.960 0.005 0.000 0.218 56 G HA3 -0.221 3.742 3.960 0.005 0.000 0.218 56 G C 1.426 176.095 174.900 -0.385 0.000 1.146 56 G CA 0.727 45.609 45.100 -0.363 0.000 0.769 56 G HN 0.443 nan 8.290 nan 0.000 0.547 57 F N 1.529 121.267 119.950 -0.354 0.000 2.186 57 F HA -0.006 4.524 4.527 0.005 0.000 0.299 57 F C 3.039 178.620 175.800 -0.366 0.000 1.090 57 F CA 1.494 59.127 58.000 -0.613 0.000 1.307 57 F CB -0.948 37.370 39.000 -1.137 0.000 1.019 57 F HN 0.024 nan 8.300 nan 0.000 0.489 58 T N -0.797 113.735 114.554 -0.036 0.000 2.788 58 T HA -0.224 4.130 4.350 0.005 0.000 0.268 58 T C 1.800 176.546 174.700 0.077 0.000 1.044 58 T CA 1.563 63.711 62.100 0.080 0.000 1.139 58 T CB -0.259 68.636 68.868 0.046 0.000 0.867 58 T HN 0.152 nan 8.240 nan 0.000 0.454 59 E N 1.361 121.564 120.200 0.004 0.000 2.077 59 E HA -0.075 4.278 4.350 0.005 0.000 0.193 59 E C 1.996 178.620 176.600 0.041 0.000 0.989 59 E CA 1.109 57.511 56.400 0.003 0.000 0.800 59 E CB -0.629 29.041 29.700 -0.049 0.000 0.746 59 E HN 0.474 nan 8.360 nan 0.000 0.452 60 L N -0.176 121.087 121.223 0.066 0.000 2.046 60 L HA -0.141 4.203 4.340 0.005 0.000 0.208 60 L C 2.541 179.526 176.870 0.192 0.000 1.077 60 L CA 1.145 56.066 54.840 0.135 0.000 0.747 60 L CB -0.665 41.521 42.059 0.211 0.000 0.896 60 L HN 0.232 nan 8.230 nan 0.000 0.432 61 A N -0.005 122.988 122.820 0.288 0.000 1.933 61 A HA -0.232 4.091 4.320 0.005 0.000 0.218 61 A C 2.451 180.104 177.584 0.115 0.000 1.175 61 A CA 1.587 53.762 52.037 0.230 0.000 0.628 61 A CB -0.566 18.629 19.000 0.325 0.000 0.814 61 A HN 0.333 nan 8.150 nan 0.000 0.444 62 R N -0.345 120.217 120.500 0.104 0.000 2.091 62 R HA -0.147 4.196 4.340 0.005 0.000 0.238 62 R C 2.352 178.669 176.300 0.029 0.000 1.136 62 R CA 1.741 57.880 56.100 0.066 0.000 0.959 62 R CB -0.229 30.104 30.300 0.055 0.000 0.856 62 R HN 0.535 nan 8.270 nan 0.000 0.437 63 R N 0.029 120.544 120.500 0.025 0.000 2.092 63 R HA -0.043 4.301 4.340 0.005 0.000 0.231 63 R C 2.350 178.631 176.300 -0.032 0.000 1.119 63 R CA 1.096 57.196 56.100 -0.001 0.000 0.970 63 R CB -0.064 30.239 30.300 0.005 0.000 0.864 63 R HN 0.084 nan 8.270 nan 0.000 0.440 64 K N 0.588 120.968 120.400 -0.034 0.000 2.057 64 K HA -0.071 4.252 4.320 0.005 0.000 0.207 64 K C 2.102 178.579 176.600 -0.204 0.000 1.049 64 K CA 1.464 57.687 56.287 -0.107 0.000 0.931 64 K CB -0.308 32.133 32.500 -0.099 0.000 0.714 64 K HN 0.158 nan 8.250 nan 0.000 0.440 65 A N 1.352 124.078 122.820 -0.157 0.000 1.877 65 A HA -0.157 4.167 4.320 0.005 0.000 0.216 65 A C 2.217 179.718 177.584 -0.138 0.000 1.186 65 A CA 1.211 53.140 52.037 -0.181 0.000 0.620 65 A CB -0.598 18.413 19.000 0.018 0.000 0.822 65 A HN 0.199 nan 8.150 nan 0.000 0.443 66 L N 0.094 121.275 121.223 -0.070 0.000 2.083 66 L HA -0.031 4.312 4.340 0.005 0.000 0.209 66 L C 2.432 179.264 176.870 -0.064 0.000 1.083 66 L CA 2.024 56.836 54.840 -0.046 0.000 0.752 66 L CB -0.879 41.169 42.059 -0.019 0.000 0.899 66 L HN 0.339 nan 8.230 nan 0.000 0.433 67 G N -1.426 107.320 108.800 -0.091 0.000 2.432 67 G HA2 -0.182 3.781 3.960 0.005 0.000 0.219 67 G HA3 -0.182 3.781 3.960 0.005 0.000 0.219 67 G C 1.402 176.235 174.900 -0.112 0.000 1.135 67 G CA 0.585 45.631 45.100 -0.089 0.000 0.767 67 G HN 0.557 nan 8.290 nan 0.000 0.550 68 A N -0.504 122.195 122.820 -0.201 0.000 2.275 68 A HA 0.490 4.813 4.320 0.005 0.000 0.212 68 A C 1.963 179.523 177.584 -0.040 0.000 1.201 68 A CA 1.188 53.086 52.037 -0.232 0.000 0.843 68 A CB -0.320 18.281 19.000 -0.665 0.000 0.873 68 A HN 1.532 nan 8.150 nan 0.000 0.492 69 G N -2.371 106.418 108.800 -0.018 0.000 2.143 69 G HA2 -0.241 3.723 3.960 0.005 0.000 0.248 69 G HA3 -0.241 3.723 3.960 0.005 0.000 0.248 69 G C -0.187 174.714 174.900 0.001 0.000 0.991 69 G CA 0.206 45.337 45.100 0.052 0.000 0.689 69 G HN 0.433 nan 8.290 nan 0.000 0.522 70 W N 1.945 122.939 121.300 -0.510 0.000 1.438 70 W HA 0.434 5.097 4.660 0.005 0.000 0.455 70 W C 1.054 177.145 176.519 -0.714 0.000 0.656 70 W CA -1.293 55.349 57.345 -1.172 0.000 2.049 70 W CB -0.877 28.133 29.460 -0.750 0.000 1.683 70 W HN 0.127 nan 8.180 nan 0.000 0.228 71 N N 0.484 119.038 118.700 -0.244 0.000 2.188 71 N HA -0.130 4.613 4.740 0.005 0.000 0.184 71 N C 2.079 177.645 175.510 0.093 0.000 1.018 71 N CA 1.615 54.672 53.050 0.011 0.000 0.858 71 N CB -0.564 37.972 38.487 0.081 0.000 0.989 71 N HN 0.433 nan 8.380 nan 0.000 0.426 72 G N 0.967 109.906 108.800 0.232 0.000 2.422 72 G HA2 -0.159 3.804 3.960 0.005 0.000 0.218 72 G HA3 -0.159 3.804 3.960 0.005 0.000 0.218 72 G C 1.727 176.746 174.900 0.199 0.000 1.146 72 G CA 0.661 45.911 45.100 0.250 0.000 0.769 72 G HN 0.189 nan 8.290 nan 0.000 0.547 73 V N 1.403 121.436 119.914 0.199 0.000 2.379 73 V HA -0.067 4.056 4.120 0.005 0.000 0.245 73 V C 3.305 179.490 176.094 0.151 0.000 1.044 73 V CA 1.828 64.247 62.300 0.199 0.000 1.036 73 V CB -0.817 31.181 31.823 0.291 0.000 0.664 73 V HN 0.456 nan 8.190 nan 0.000 0.453 74 A N -0.596 122.288 122.820 0.107 0.000 1.908 74 A HA -0.323 4.000 4.320 0.005 0.000 0.218 74 A C 2.180 179.811 177.584 0.078 0.000 1.181 74 A CA 2.186 54.271 52.037 0.079 0.000 0.627 74 A CB -0.505 18.522 19.000 0.045 0.000 0.818 74 A HN 0.634 nan 8.150 nan 0.000 0.445 75 Q N -1.258 118.592 119.800 0.083 0.000 2.084 75 Q HA -0.205 4.138 4.340 0.005 0.000 0.202 75 Q C 2.147 178.195 176.000 0.080 0.000 0.978 75 Q CA 1.611 57.459 55.803 0.074 0.000 0.844 75 Q CB -0.150 28.633 28.738 0.075 0.000 0.898 75 Q HN 0.739 nan 8.270 nan 0.000 0.426 76 E N 0.862 121.122 120.200 0.100 0.000 2.077 76 E HA -0.153 4.200 4.350 0.005 0.000 0.193 76 E C 1.710 178.373 176.600 0.104 0.000 0.989 76 E CA 1.041 57.504 56.400 0.104 0.000 0.800 76 E CB -0.157 29.619 29.700 0.127 0.000 0.746 76 E HN 0.295 nan 8.360 nan 0.000 0.452 77 L N 0.078 121.368 121.223 0.112 0.000 2.093 77 L HA -0.161 4.182 4.340 0.005 0.000 0.208 77 L C 2.615 179.529 176.870 0.074 0.000 1.085 77 L CA 1.211 56.114 54.840 0.105 0.000 0.755 77 L CB -0.414 41.716 42.059 0.118 0.000 0.904 77 L HN 0.225 nan 8.230 nan 0.000 0.435 78 Q N 0.744 120.581 119.800 0.062 0.000 2.084 78 Q HA -0.233 4.110 4.340 0.005 0.000 0.202 78 Q C 1.959 177.982 176.000 0.038 0.000 0.978 78 Q CA 1.768 57.596 55.803 0.042 0.000 0.844 78 Q CB -0.039 28.721 28.738 0.036 0.000 0.898 78 Q HN 0.455 nan 8.270 nan 0.000 0.426 79 E N -0.317 119.912 120.200 0.049 0.000 2.077 79 E HA -0.215 4.139 4.350 0.005 0.000 0.193 79 E C 1.837 178.464 176.600 0.046 0.000 0.989 79 E CA 1.077 57.504 56.400 0.046 0.000 0.800 79 E CB -0.274 29.458 29.700 0.054 0.000 0.746 79 E HN 0.548 nan 8.360 nan 0.000 0.452 80 N N 0.765 119.501 118.700 0.060 0.000 2.069 80 N HA -0.186 4.557 4.740 0.005 0.000 0.191 80 N C 1.872 177.402 175.510 0.034 0.000 1.031 80 N CA 1.110 54.199 53.050 0.066 0.000 0.852 80 N CB -0.022 38.517 38.487 0.088 0.000 1.018 80 N HN 0.053 nan 8.380 nan 0.000 0.423 81 I N 0.685 121.268 120.570 0.022 0.000 2.179 81 I HA -0.246 3.927 4.170 0.005 0.000 0.242 81 I C 1.612 177.713 176.117 -0.026 0.000 1.088 81 I CA 1.060 62.355 61.300 -0.007 0.000 1.357 81 I CB -0.335 37.661 38.000 -0.006 0.000 1.051 81 I HN 0.228 nan 8.210 nan 0.000 0.409 82 D N 0.341 120.734 120.400 -0.012 0.000 2.104 82 D HA -0.206 4.437 4.640 0.005 0.000 0.194 82 D C 2.139 178.415 176.300 -0.041 0.000 0.994 82 D CA 1.459 55.448 54.000 -0.018 0.000 0.830 82 D CB -0.405 40.395 40.800 0.001 0.000 0.959 82 D HN 0.230 nan 8.370 nan 0.000 0.452 83 E N 0.780 120.959 120.200 -0.036 0.000 2.051 83 E HA -0.114 4.239 4.350 0.005 0.000 0.192 83 E C 0.861 177.283 176.600 -0.296 0.000 0.991 83 E CA 0.735 57.092 56.400 -0.073 0.000 0.799 83 E CB -0.134 29.576 29.700 0.016 0.000 0.748 83 E HN 0.259 nan 8.360 nan 0.000 0.449 87 S N 0.260 115.957 115.700 -0.004 0.000 2.442 87 S HA -0.085 4.388 4.470 0.005 0.000 0.236 87 S C 1.963 176.589 174.600 0.044 0.000 1.007 87 S CA 2.155 60.365 58.200 0.017 0.000 0.965 87 S CB -0.320 62.886 63.200 0.011 0.000 0.773 87 S HN 0.853 nan 8.310 nan 0.000 0.504 88 T N -1.515 113.084 114.554 0.076 0.000 3.085 88 T HA 0.263 4.616 4.350 0.005 0.000 0.264 88 T C 0.686 175.477 174.700 0.152 0.000 1.019 88 T CA 0.295 62.460 62.100 0.109 0.000 0.910 88 T CB 0.140 69.084 68.868 0.127 0.000 1.059 88 T HN 0.473 nan 8.240 nan 0.000 0.542 89 T N -1.829 112.814 114.554 0.148 0.000 3.533 89 T HA 0.576 4.929 4.350 0.005 0.000 0.275 89 T C 1.397 176.144 174.700 0.079 0.000 1.000 89 T CA -0.069 62.128 62.100 0.161 0.000 1.015 89 T CB -0.166 68.878 68.868 0.293 0.000 1.153 89 T HN 0.767 nan 8.240 nan 0.000 0.504 90 G N 0.562 109.389 108.800 0.045 0.000 2.179 90 G HA2 0.084 4.047 3.960 0.005 0.000 0.257 90 G HA3 0.084 4.047 3.960 0.005 0.000 0.257 90 G C 1.171 176.084 174.900 0.021 0.000 1.010 90 G CA 0.470 45.582 45.100 0.020 0.000 0.736 90 G HN 1.989 nan 8.290 nan 0.000 0.513 91 G N -1.513 107.304 108.800 0.028 0.000 2.176 91 G HA2 -0.241 3.722 3.960 0.005 0.000 0.253 91 G HA3 -0.241 3.722 3.960 0.005 0.000 0.253 91 G C 0.355 175.268 174.900 0.022 0.000 0.979 91 G CA 0.348 45.459 45.100 0.018 0.000 0.641 91 G HN 1.352 nan 8.290 nan 0.000 0.530 92 I N 2.779 123.373 120.570 0.039 0.000 2.325 92 I HA 0.385 4.558 4.170 0.005 0.000 0.291 92 I C 1.294 177.452 176.117 0.067 0.000 1.019 92 I CA -0.165 61.161 61.300 0.043 0.000 1.302 92 I CB 1.421 39.446 38.000 0.041 0.000 1.401 92 I HN 0.345 nan 8.210 nan 0.000 0.485 93 S N 4.150 119.881 115.700 0.052 0.000 2.573 93 S HA 0.054 4.527 4.470 0.005 0.000 0.277 93 S C 1.093 175.775 174.600 0.137 0.000 1.346 93 S CA -0.114 58.122 58.200 0.060 0.000 1.034 93 S CB 0.414 63.658 63.200 0.073 0.000 0.879 93 S HN 0.660 nan 8.310 nan 0.000 0.528 94 H N 0.520 119.639 119.070 0.081 0.000 2.352 94 H HA -0.152 4.407 4.556 0.005 0.000 0.299 94 H C 1.716 176.938 175.328 -0.178 0.000 1.097 94 H CA 2.018 58.082 56.048 0.026 0.000 1.311 94 H CB -0.249 29.681 29.762 0.281 0.000 1.377 94 H HN 0.856 nan 8.280 nan 0.000 0.504 95 Y N 1.769 122.066 120.300 -0.005 0.000 2.128 95 Y HA -0.269 4.284 4.550 0.006 0.000 0.284 95 Y C 2.504 178.334 175.900 -0.116 0.000 1.154 95 Y CA 1.873 59.928 58.100 -0.076 0.000 1.149 95 Y CB -0.577 37.852 38.460 -0.052 0.000 0.976 95 Y HN -0.002 nan 8.280 nan 0.000 0.505 96 T N 1.448 115.915 114.554 -0.146 0.000 2.788 96 T HA -0.161 4.192 4.350 0.005 0.000 0.268 96 T C 2.025 176.565 174.700 -0.266 0.000 1.044 96 T CA 1.651 63.622 62.100 -0.214 0.000 1.139 96 T CB -0.497 68.355 68.868 -0.027 0.000 0.867 96 T HN 0.318 nan 8.240 nan 0.000 0.454 97 L N 0.361 121.428 121.223 -0.260 0.000 2.012 97 L HA -0.096 4.247 4.340 0.005 0.000 0.210 97 L C 2.444 179.037 176.870 -0.462 0.000 1.073 97 L CA 0.929 55.580 54.840 -0.315 0.000 0.748 97 L CB -0.591 41.280 42.059 -0.314 0.000 0.891 97 L HN 0.236 nan 8.230 nan 0.000 0.431 98 L N 0.110 120.931 121.223 -0.670 0.000 2.017 98 L HA -0.141 4.202 4.340 0.005 0.000 0.208 98 L C 2.624 179.304 176.870 -0.316 0.000 1.073 98 L CA 2.088 56.618 54.840 -0.517 0.000 0.745 98 L CB -0.737 41.059 42.059 -0.438 0.000 0.894 98 L HN 0.139 nan 8.230 nan 0.000 0.432 99 A N -0.855 121.705 122.820 -0.434 0.000 1.877 99 A HA -0.212 4.111 4.320 0.005 0.000 0.216 99 A C 2.015 179.490 177.584 -0.182 0.000 1.186 99 A CA 1.882 53.713 52.037 -0.345 0.000 0.620 99 A CB -0.900 17.766 19.000 -0.557 0.000 0.822 99 A HN 0.532 nan 8.150 nan 0.000 0.443 100 D N -0.386 119.907 120.400 -0.179 0.000 2.144 100 D HA -0.053 4.590 4.640 0.005 0.000 0.199 100 D C 2.080 178.348 176.300 -0.054 0.000 0.984 100 D CA 1.398 55.341 54.000 -0.094 0.000 0.834 100 D CB -0.650 40.100 40.800 -0.084 0.000 0.955 100 D HN 0.423 nan 8.370 nan 0.000 0.465 101 G N 0.555 109.309 108.800 -0.077 0.000 2.418 101 G HA2 -0.186 3.777 3.960 0.005 0.000 0.217 101 G HA3 -0.186 3.777 3.960 0.005 0.000 0.217 101 G C 1.755 176.698 174.900 0.072 0.000 1.158 101 G CA 0.289 45.380 45.100 -0.015 0.000 0.771 101 G HN 0.255 nan 8.290 nan 0.000 0.545 102 L N 0.101 121.356 121.223 0.053 0.000 2.046 102 L HA -0.036 4.307 4.340 0.005 0.000 0.208 102 L C 2.767 179.686 176.870 0.081 0.000 1.077 102 L CA 1.460 56.364 54.840 0.107 0.000 0.747 102 L CB -0.293 41.813 42.059 0.078 0.000 0.896 102 L HN 0.253 nan 8.230 nan 0.000 0.432 103 E N 0.710 120.934 120.200 0.041 0.000 2.047 103 E HA -0.268 4.085 4.350 0.005 0.000 0.191 103 E C 2.037 178.666 176.600 0.048 0.000 0.987 103 E CA 1.621 58.044 56.400 0.038 0.000 0.799 103 E CB -0.074 29.635 29.700 0.015 0.000 0.752 103 E HN 0.407 nan 8.360 nan 0.000 0.449 104 E N -0.856 119.375 120.200 0.051 0.000 2.077 104 E HA -0.130 4.223 4.350 0.005 0.000 0.193 104 E C 1.962 178.617 176.600 0.092 0.000 0.989 104 E CA 1.241 57.676 56.400 0.058 0.000 0.800 104 E CB -0.448 29.283 29.700 0.051 0.000 0.746 104 E HN 0.379 nan 8.360 nan 0.000 0.452 105 G N 0.405 109.300 108.800 0.158 0.000 2.408 105 G HA2 -0.101 3.862 3.960 0.005 0.000 0.215 105 G HA3 -0.101 3.862 3.960 0.005 0.000 0.215 105 G C 1.407 176.315 174.900 0.014 0.000 1.156 105 G CA 0.460 45.715 45.100 0.258 0.000 0.793 105 G HN 0.232 nan 8.290 nan 0.000 0.535 106 L N -0.791 120.430 121.223 -0.004 0.000 2.878 106 L HA 0.335 4.679 4.340 0.005 0.000 0.253 106 L C 1.812 178.725 176.870 0.072 0.000 1.135 106 L CA 0.336 55.174 54.840 -0.003 0.000 0.943 106 L CB 0.520 42.611 42.059 0.053 0.000 1.307 106 L HN 0.304 nan 8.230 nan 0.000 0.545 107 G N 1.469 110.304 108.800 0.058 0.000 2.179 107 G HA2 -0.249 3.714 3.960 0.005 0.000 0.257 107 G HA3 -0.249 3.714 3.960 0.005 0.000 0.257 107 G C 0.120 175.074 174.900 0.090 0.000 1.010 107 G CA 0.257 45.392 45.100 0.058 0.000 0.736 107 G HN 0.132 nan 8.290 nan 0.000 0.513 108 V N 0.972 120.949 119.914 0.106 0.000 2.348 108 V HA 0.661 4.784 4.120 0.005 0.000 0.270 108 V C 0.867 177.003 176.094 0.070 0.000 1.037 108 V CA -0.232 62.133 62.300 0.109 0.000 0.872 108 V CB 1.111 32.999 31.823 0.109 0.000 1.002 108 V HN 0.971 nan 8.190 nan 0.000 0.464 109 A N 4.634 127.493 122.820 0.064 0.000 2.362 109 A HA 0.549 4.872 4.320 0.005 0.000 0.276 109 A C 0.788 178.401 177.584 0.047 0.000 1.153 109 A CA 0.157 52.222 52.037 0.047 0.000 0.813 109 A CB 0.999 20.027 19.000 0.046 0.000 1.081 109 A HN 1.346 nan 8.150 nan 0.000 0.507 110 V N 0.644 120.579 119.914 0.036 0.000 3.612 110 V HA 0.137 4.261 4.120 0.005 0.000 0.268 110 V C 1.489 177.632 176.094 0.082 0.000 1.365 110 V CA 0.758 63.088 62.300 0.049 0.000 1.044 110 V CB -0.596 31.251 31.823 0.041 0.000 0.820 110 V HN 0.789 nan 8.190 nan 0.000 0.444 111 K N 1.838 122.284 120.400 0.076 0.000 2.103 111 K HA -0.071 4.252 4.320 0.005 0.000 0.207 111 K C 1.154 177.828 176.600 0.123 0.000 1.048 111 K CA 2.416 58.786 56.287 0.138 0.000 0.930 111 K CB -0.278 32.277 32.500 0.091 0.000 0.716 111 K HN 0.673 nan 8.250 nan 0.000 0.444 112 N N -0.435 118.309 118.700 0.073 0.000 2.200 112 N HA 0.058 4.801 4.740 0.005 0.000 0.224 112 N C -0.648 174.885 175.510 0.040 0.000 1.179 112 N CA -0.218 52.860 53.050 0.048 0.000 0.877 112 N CB 1.080 39.588 38.487 0.035 0.000 1.072 112 N HN -0.038 nan 8.380 nan 0.000 0.519 116 S N -0.334 115.407 115.700 0.069 0.000 2.617 116 S HA 0.259 4.732 4.470 0.005 0.000 0.255 116 S C 1.281 175.934 174.600 0.087 0.000 1.318 116 S CA -0.022 58.243 58.200 0.109 0.000 0.978 116 S CB 0.278 63.587 63.200 0.181 0.000 0.961 116 S HN 0.199 nan 8.310 nan 0.000 0.582 117 V N 1.492 121.458 119.914 0.087 0.000 2.252 117 V HA -0.242 3.882 4.120 0.005 0.000 0.249 117 V C 3.036 179.176 176.094 0.077 0.000 1.056 117 V CA 2.570 64.910 62.300 0.066 0.000 1.022 117 V CB -1.916 29.940 31.823 0.055 0.000 0.641 117 V HN 0.999 nan 8.190 nan 0.000 0.445 118 A N -0.498 122.388 122.820 0.110 0.000 1.902 118 A HA -0.221 4.102 4.320 0.005 0.000 0.217 118 A C 2.387 180.095 177.584 0.206 0.000 1.181 118 A CA 2.533 54.665 52.037 0.158 0.000 0.623 118 A CB -0.980 18.118 19.000 0.162 0.000 0.818 118 A HN 0.529 nan 8.150 nan 0.000 0.443 119 T N -0.077 114.600 114.554 0.205 0.000 2.821 119 T HA -0.083 4.271 4.350 0.005 0.000 0.267 119 T C 2.247 176.905 174.700 -0.071 0.000 1.046 119 T CA 1.499 63.641 62.100 0.071 0.000 1.139 119 T CB -0.297 68.659 68.868 0.147 0.000 0.871 119 T HN 0.459 nan 8.240 nan 0.000 0.454 120 S N 1.096 116.793 115.700 -0.005 0.000 2.359 120 S HA -0.140 4.333 4.470 0.005 0.000 0.224 120 S C 2.026 176.610 174.600 -0.026 0.000 1.035 120 S CA 1.343 59.534 58.200 -0.015 0.000 1.018 120 S CB -0.263 62.943 63.200 0.009 0.000 0.876 120 S HN 0.529 nan 8.310 nan 0.000 0.448 121 K N 0.770 121.164 120.400 -0.010 0.000 2.057 121 K HA -0.110 4.213 4.320 0.005 0.000 0.207 121 K C 2.184 178.751 176.600 -0.056 0.000 1.049 121 K CA 1.163 57.443 56.287 -0.010 0.000 0.931 121 K CB -0.303 32.209 32.500 0.021 0.000 0.714 121 K HN 0.241 nan 8.250 nan 0.000 0.440 122 L N 1.571 122.714 121.223 -0.134 0.000 2.012 122 L HA -0.170 4.173 4.340 0.005 0.000 0.210 122 L C 1.973 178.711 176.870 -0.221 0.000 1.073 122 L CA 1.646 56.316 54.840 -0.284 0.000 0.748 122 L CB -0.389 41.220 42.059 -0.749 0.000 0.891 122 L HN 0.236 nan 8.230 nan 0.000 0.431 123 L N -0.908 120.220 121.223 -0.159 0.000 2.093 123 L HA -0.158 4.185 4.340 0.005 0.000 0.208 123 L C 2.812 179.714 176.870 0.055 0.000 1.085 123 L CA 1.068 55.910 54.840 0.003 0.000 0.755 123 L CB -0.598 41.483 42.059 0.036 0.000 0.904 123 L HN 0.261 nan 8.230 nan 0.000 0.435 124 R N -0.579 119.929 120.500 0.012 0.000 2.075 124 R HA -0.099 4.244 4.340 0.005 0.000 0.232 124 R C 2.271 178.582 176.300 0.018 0.000 1.126 124 R CA 1.788 57.906 56.100 0.029 0.000 0.963 124 R CB -0.718 29.592 30.300 0.016 0.000 0.858 124 R HN 0.349 nan 8.270 nan 0.000 0.435 125 T N 1.125 115.670 114.554 -0.014 0.000 2.708 125 T HA -0.093 4.260 4.350 0.005 0.000 0.266 125 T C 2.079 176.765 174.700 -0.024 0.000 1.037 125 T CA 1.361 63.454 62.100 -0.012 0.000 1.146 125 T CB -0.225 68.629 68.868 -0.024 0.000 0.865 125 T HN -0.015 nan 8.240 nan 0.000 0.435 126 V N 1.651 121.499 119.914 -0.109 0.000 2.332 126 V HA -0.129 3.995 4.120 0.005 0.000 0.248 126 V C 2.418 178.425 176.094 -0.144 0.000 1.055 126 V CA 1.345 63.509 62.300 -0.226 0.000 1.038 126 V CB -0.723 30.739 31.823 -0.602 0.000 0.651 126 V HN 0.325 nan 8.190 nan 0.000 0.450 127 L N 1.255 122.468 121.223 -0.018 0.000 2.079 127 L HA -0.163 4.180 4.340 0.005 0.000 0.210 127 L C 2.699 179.672 176.870 0.171 0.000 1.081 127 L CA 2.489 57.463 54.840 0.222 0.000 0.752 127 L CB -0.776 41.446 42.059 0.272 0.000 0.896 127 L HN 0.514 nan 8.230 nan 0.000 0.433 128 S N -1.173 114.585 115.700 0.098 0.000 2.419 128 S HA -0.163 4.310 4.470 0.005 0.000 0.233 128 S C 1.919 176.562 174.600 0.071 0.000 1.016 128 S CA 1.408 59.648 58.200 0.067 0.000 0.974 128 S CB -0.816 62.407 63.200 0.039 0.000 0.786 128 S HN 0.550 nan 8.310 nan 0.000 0.492 129 L N -1.286 120.011 121.223 0.124 0.000 2.131 129 L HA 0.216 4.559 4.340 0.005 0.000 0.206 129 L C 1.872 178.778 176.870 0.060 0.000 1.087 129 L CA 0.892 55.828 54.840 0.160 0.000 0.767 129 L CB -0.547 41.594 42.059 0.136 0.000 0.917 129 L HN 0.242 nan 8.230 nan 0.000 0.441 130 F N 0.802 120.771 119.950 0.032 0.000 2.811 130 F HA -0.019 4.511 4.527 0.005 0.000 0.301 130 F C 2.188 178.019 175.800 0.053 0.000 1.151 130 F CA 1.055 59.089 58.000 0.057 0.000 1.412 130 F CB -0.687 38.370 39.000 0.096 0.000 1.113 130 F HN 0.177 nan 8.300 nan 0.000 0.579 131 D N -0.909 119.570 120.400 0.131 0.000 2.369 131 D HA 0.116 4.759 4.640 0.005 0.000 0.211 131 D C 1.501 177.786 176.300 -0.025 0.000 1.077 131 D CA -0.026 54.008 54.000 0.057 0.000 0.842 131 D CB 0.097 40.928 40.800 0.051 0.000 0.947 131 D HN -0.055 nan 8.370 nan 0.000 0.509 132 R N 0.158 120.614 120.500 -0.073 0.000 2.527 132 R HA 0.395 4.738 4.340 0.005 0.000 0.236 132 R C 0.969 177.206 176.300 -0.105 0.000 1.257 132 R CA -0.347 55.654 56.100 -0.164 0.000 1.088 132 R CB 0.087 30.142 30.300 -0.408 0.000 1.396 132 R HN 0.606 nan 8.270 nan 0.000 0.571 133 Q N -0.240 119.496 119.800 -0.107 0.000 2.443 133 Q HA 0.056 4.399 4.340 0.005 0.000 0.232 133 Q C 0.932 176.883 176.000 -0.082 0.000 1.026 133 Q CA -0.268 55.486 55.803 -0.081 0.000 0.924 133 Q CB 0.738 29.444 28.738 -0.054 0.000 1.256 133 Q HN 0.332 nan 8.270 nan 0.000 0.519 134 V N 2.241 122.040 119.914 -0.192 0.000 2.324 134 V HA -0.331 3.792 4.120 0.005 0.000 0.250 134 V C 1.056 177.013 176.094 -0.229 0.000 1.060 134 V CA 2.844 64.930 62.300 -0.356 0.000 1.042 134 V CB -0.708 30.640 31.823 -0.791 0.000 0.650 134 V HN 0.972 nan 8.190 nan 0.000 0.450 135 D N -1.570 118.806 120.400 -0.039 0.000 2.117 135 D HA -0.210 4.433 4.640 0.005 0.000 0.197 135 D C 1.927 178.391 176.300 0.273 0.000 0.987 135 D CA 1.831 55.997 54.000 0.276 0.000 0.829 135 D CB -0.301 40.724 40.800 0.374 0.000 0.961 135 D HN 0.678 nan 8.370 nan 0.000 0.460 136 Y N 1.140 121.460 120.300 0.032 0.000 2.163 136 Y HA -0.193 4.360 4.550 0.006 0.000 0.288 136 Y C 2.109 177.900 175.900 -0.182 0.000 1.136 136 Y CA 1.008 59.078 58.100 -0.049 0.000 1.147 136 Y CB -0.275 38.152 38.460 -0.054 0.000 0.987 136 Y HN -0.171 nan 8.280 nan 0.000 0.509 137 V N 0.003 119.928 119.914 0.018 0.000 2.343 137 V HA -0.306 3.817 4.120 0.005 0.000 0.247 137 V C 2.358 178.280 176.094 -0.288 0.000 1.051 137 V CA 1.476 63.618 62.300 -0.263 0.000 1.036 137 V CB -0.694 31.003 31.823 -0.210 0.000 0.654 137 V HN 0.400 nan 8.190 nan 0.000 0.451 138 L N 0.545 121.730 121.223 -0.062 0.000 2.201 138 L HA -0.030 4.313 4.340 0.005 0.000 0.212 138 L C 2.545 179.355 176.870 -0.100 0.000 1.105 138 L CA 2.078 56.980 54.840 0.104 0.000 0.775 138 L CB -1.827 40.492 42.059 0.434 0.000 0.913 138 L HN 0.455 nan 8.230 nan 0.000 0.440 139 G N -0.382 108.091 108.800 -0.545 0.000 2.421 139 G HA2 -0.245 3.719 3.960 0.005 0.000 0.216 139 G HA3 -0.245 3.719 3.960 0.005 0.000 0.216 139 G C 1.750 176.368 174.900 -0.471 0.000 1.171 139 G CA 0.884 45.314 45.100 -1.117 0.000 0.775 139 G HN 0.466 nan 8.290 nan 0.000 0.543 140 A N 0.230 122.767 122.820 -0.472 0.000 1.933 140 A HA -0.017 4.306 4.320 0.005 0.000 0.218 140 A C 2.526 179.996 177.584 -0.190 0.000 1.175 140 A CA 2.463 54.258 52.037 -0.403 0.000 0.628 140 A CB -0.885 17.769 19.000 -0.576 0.000 0.814 140 A HN 0.309 nan 8.150 nan 0.000 0.444 141 T N -1.735 112.751 114.554 -0.114 0.000 2.821 141 T HA -0.141 4.212 4.350 0.005 0.000 0.267 141 T C 1.794 176.577 174.700 0.139 0.000 1.046 141 T CA 1.542 63.724 62.100 0.138 0.000 1.139 141 T CB -0.395 68.595 68.868 0.204 0.000 0.871 141 T HN 0.552 nan 8.240 nan 0.000 0.454 142 Y N 2.127 122.451 120.300 0.039 0.000 2.274 142 Y HA 0.058 4.611 4.550 0.005 0.000 0.290 142 Y C 2.457 178.413 175.900 0.093 0.000 1.145 142 Y CA 0.407 58.600 58.100 0.155 0.000 1.203 142 Y CB -0.704 37.947 38.460 0.318 0.000 0.984 142 Y HN 0.189 nan 8.280 nan 0.000 0.533 143 A N 0.270 122.940 122.820 -0.250 0.000 1.933 143 A HA -0.177 4.146 4.320 0.005 0.000 0.218 143 A C 2.271 179.590 177.584 -0.442 0.000 1.175 143 A CA 1.911 53.484 52.037 -0.773 0.000 0.628 143 A CB -1.079 17.276 19.000 -1.075 0.000 0.814 143 A HN 0.551 nan 8.150 nan 0.000 0.444 144 I N -0.543 119.902 120.570 -0.209 0.000 2.179 144 I HA -0.230 3.943 4.170 0.005 0.000 0.242 144 I C 2.534 178.580 176.117 -0.117 0.000 1.088 144 I CA 1.289 62.526 61.300 -0.105 0.000 1.357 144 I CB -0.401 37.586 38.000 -0.022 0.000 1.051 144 I HN 0.259 nan 8.210 nan 0.000 0.409 145 E N 1.089 121.209 120.200 -0.134 0.000 2.038 145 E HA -0.225 4.128 4.350 0.005 0.000 0.195 145 E C 2.361 178.830 176.600 -0.218 0.000 1.000 145 E CA 1.700 58.019 56.400 -0.135 0.000 0.803 145 E CB -0.432 29.196 29.700 -0.120 0.000 0.750 145 E HN 0.500 nan 8.360 nan 0.000 0.448 146 A N 0.825 123.414 122.820 -0.385 0.000 1.972 146 A HA -0.147 4.176 4.320 0.005 0.000 0.219 146 A C 2.326 179.753 177.584 -0.262 0.000 1.169 146 A CA 2.358 54.210 52.037 -0.308 0.000 0.635 146 A CB -0.777 18.088 19.000 -0.224 0.000 0.810 146 A HN 0.398 nan 8.150 nan 0.000 0.446 147 T N -2.050 112.303 114.554 -0.335 0.000 3.100 147 T HA -0.012 4.341 4.350 0.005 0.000 0.253 147 T C 1.865 176.496 174.700 -0.114 0.000 1.118 147 T CA 1.181 63.049 62.100 -0.388 0.000 1.058 147 T CB -0.433 68.082 68.868 -0.588 0.000 0.953 147 T HN 0.616 nan 8.240 nan 0.000 0.515 148 S N 2.169 117.836 115.700 -0.055 0.000 2.356 148 S HA -0.058 4.415 4.470 0.005 0.000 0.223 148 S C 1.968 176.587 174.600 0.032 0.000 1.032 148 S CA 0.836 59.056 58.200 0.033 0.000 1.005 148 S CB -0.877 62.349 63.200 0.044 0.000 0.867 148 S HN 0.544 nan 8.310 nan 0.000 0.449 149 I N 2.724 123.295 120.570 0.002 0.000 2.163 149 I HA -0.050 4.123 4.170 0.005 0.000 0.240 149 I C -0.686 175.428 176.117 -0.005 0.000 1.081 149 I CA 0.964 62.263 61.300 -0.003 0.000 1.353 149 I CB -1.275 36.720 38.000 -0.008 0.000 1.054 149 I HN 0.273 nan 8.210 nan 0.000 0.407 150 P HA -0.194 nan 4.420 nan 0.000 0.216 150 P C 1.424 178.766 177.300 0.069 0.000 1.150 150 P CA 1.551 64.672 63.100 0.034 0.000 0.837 150 P CB -0.043 31.701 31.700 0.073 0.000 0.786 151 E N -0.464 119.831 120.200 0.157 0.000 2.072 151 E HA -0.097 4.257 4.350 0.005 0.000 0.191 151 E C 2.068 178.714 176.600 0.077 0.000 0.985 151 E CA 0.644 57.174 56.400 0.216 0.000 0.801 151 E CB -0.448 29.543 29.700 0.486 0.000 0.750 151 E HN 0.129 nan 8.360 nan 0.000 0.452 152 L N 0.301 121.555 121.223 0.052 0.000 2.093 152 L HA -0.159 4.185 4.340 0.005 0.000 0.208 152 L C 2.531 179.312 176.870 -0.149 0.000 1.085 152 L CA 1.297 56.121 54.840 -0.027 0.000 0.755 152 L CB -0.516 41.504 42.059 -0.065 0.000 0.904 152 L HN 0.218 nan 8.230 nan 0.000 0.435 153 T N 0.469 114.947 114.554 -0.126 0.000 2.720 153 T HA -0.235 4.118 4.350 0.005 0.000 0.268 153 T C 1.816 176.398 174.700 -0.197 0.000 1.037 153 T CA 1.564 63.566 62.100 -0.163 0.000 1.144 153 T CB -0.305 68.499 68.868 -0.107 0.000 0.864 153 T HN 0.152 nan 8.240 nan 0.000 0.444 154 L N 1.150 122.260 121.223 -0.188 0.000 2.012 154 L HA -0.057 4.287 4.340 0.005 0.000 0.210 154 L C 2.059 178.786 176.870 -0.238 0.000 1.073 154 L CA 1.648 56.339 54.840 -0.248 0.000 0.748 154 L CB -0.738 41.106 42.059 -0.359 0.000 0.891 154 L HN 0.135 nan 8.230 nan 0.000 0.431 155 I N -0.885 119.552 120.570 -0.222 0.000 2.226 155 I HA -0.227 3.946 4.170 0.005 0.000 0.245 155 I C 2.626 178.590 176.117 -0.256 0.000 1.100 155 I CA 1.177 62.362 61.300 -0.191 0.000 1.374 155 I CB -1.429 36.507 38.000 -0.108 0.000 1.057 155 I HN 0.120 nan 8.210 nan 0.000 0.413 156 V N 1.103 120.703 119.914 -0.523 0.000 2.287 156 V HA -0.319 3.804 4.120 0.005 0.000 0.248 156 V C 2.648 178.567 176.094 -0.292 0.000 1.053 156 V CA 2.138 64.003 62.300 -0.726 0.000 1.027 156 V CB -0.782 30.578 31.823 -0.772 0.000 0.646 156 V HN 0.414 nan 8.190 nan 0.000 0.447 157 K N -0.230 120.045 120.400 -0.207 0.000 2.057 157 K HA -0.153 4.170 4.320 0.005 0.000 0.207 157 K C 2.088 178.679 176.600 -0.015 0.000 1.049 157 K CA 1.564 57.792 56.287 -0.099 0.000 0.931 157 K CB -0.190 32.236 32.500 -0.123 0.000 0.714 157 K HN 0.408 nan 8.250 nan 0.000 0.440 158 L N 0.225 121.417 121.223 -0.052 0.000 2.072 158 L HA -0.135 4.208 4.340 0.005 0.000 0.205 158 L C 2.327 179.295 176.870 0.163 0.000 1.079 158 L CA 0.632 55.477 54.840 0.008 0.000 0.752 158 L CB -0.304 41.719 42.059 -0.060 0.000 0.906 158 L HN 0.033 nan 8.230 nan 0.000 0.436 159 V N -0.113 119.887 119.914 0.142 0.000 2.358 159 V HA -0.234 3.889 4.120 0.005 0.000 0.246 159 V C 2.345 178.636 176.094 0.329 0.000 1.047 159 V CA 1.623 64.091 62.300 0.280 0.000 1.035 159 V CB -0.421 31.601 31.823 0.332 0.000 0.658 159 V HN 0.438 nan 8.190 nan 0.000 0.452 160 E N -1.184 119.123 120.200 0.178 0.000 2.110 160 E HA -0.287 4.066 4.350 0.005 0.000 0.193 160 E C 1.930 178.676 176.600 0.244 0.000 0.988 160 E CA 1.636 58.132 56.400 0.161 0.000 0.804 160 E CB -0.228 29.513 29.700 0.069 0.000 0.745 160 E HN 0.775 nan 8.360 nan 0.000 0.458 161 W N 1.295 122.634 121.300 0.066 0.000 2.358 161 W HA -0.164 4.499 4.660 0.005 0.000 0.303 161 W C 1.711 178.296 176.519 0.111 0.000 1.208 161 W CA 1.232 58.615 57.345 0.063 0.000 1.274 161 W CB -0.071 29.400 29.460 0.018 0.000 1.138 161 W HN -0.022 nan 8.180 nan 0.000 0.515 162 L N -0.754 120.725 121.223 0.426 0.000 2.156 162 L HA -0.094 4.249 4.340 0.005 0.000 0.208 162 L C 0.457 177.465 176.870 0.231 0.000 1.095 162 L CA 0.607 55.618 54.840 0.285 0.000 0.770 162 L CB -0.861 41.306 42.059 0.181 0.000 0.914 162 L HN -0.171 nan 8.230 nan 0.000 0.439 163 H N -0.555 118.610 119.070 0.158 0.000 2.646 163 H HA 0.192 4.751 4.556 0.006 0.000 0.325 163 H C 1.136 176.492 175.328 0.046 0.000 1.075 163 H CA 0.571 56.693 56.048 0.124 0.000 1.421 163 H CB 1.161 30.994 29.762 0.118 0.000 1.461 163 H HN 0.071 nan 8.280 nan 0.000 0.525 164 E N 2.827 123.088 120.200 0.102 0.000 2.112 164 E HA 0.070 4.424 4.350 0.005 0.000 0.190 164 E C 1.323 177.959 176.600 0.060 0.000 0.979 164 E CA 1.022 57.440 56.400 0.031 0.000 0.814 164 E CB -0.151 29.538 29.700 -0.019 0.000 0.762 164 E HN 0.741 nan 8.360 nan 0.000 0.460 165 G N -1.139 107.725 108.800 0.106 0.000 3.122 165 G HA2 0.564 4.527 3.960 0.005 0.000 0.180 165 G HA3 0.564 4.527 3.960 0.005 0.000 0.180 165 G C 0.230 175.198 174.900 0.113 0.000 1.279 165 G CA 0.011 45.165 45.100 0.091 0.000 0.987 165 G HN 0.871 nan 8.290 nan 0.000 0.589 166 A N -0.327 122.541 122.820 0.079 0.000 2.483 166 A HA 0.474 4.797 4.320 0.005 0.000 0.238 166 A C 0.680 178.283 177.584 0.031 0.000 1.070 166 A CA -0.150 51.916 52.037 0.049 0.000 0.770 166 A CB -0.369 18.657 19.000 0.043 0.000 1.008 166 A HN 1.093 nan 8.150 nan 0.000 0.497 167 I N -0.370 120.147 120.570 -0.088 0.000 2.662 167 I HA 0.495 4.669 4.170 0.005 0.000 0.291 167 I C -2.463 173.637 176.117 -0.028 0.000 1.046 167 I CA -2.334 58.819 61.300 -0.244 0.000 1.361 167 I CB 0.609 38.392 38.000 -0.361 0.000 1.429 167 I HN 0.279 nan 8.210 nan 0.000 0.558 168 P HA 0.080 nan 4.420 nan 0.000 0.266 168 P C 0.424 177.749 177.300 0.041 0.000 1.193 168 P CA 0.236 63.366 63.100 0.050 0.000 0.770 168 P CB 0.586 32.324 31.700 0.063 0.000 0.836 169 K N 2.361 122.789 120.400 0.047 0.000 2.097 169 K HA -0.180 4.144 4.320 0.005 0.000 0.206 169 K C 1.441 178.090 176.600 0.083 0.000 1.049 169 K CA 2.046 58.370 56.287 0.061 0.000 0.933 169 K CB -1.482 31.047 32.500 0.049 0.000 0.717 169 K HN 0.470 nan 8.250 nan 0.000 0.442 170 D N 0.086 120.522 120.400 0.059 0.000 2.117 170 D HA -0.084 4.559 4.640 0.005 0.000 0.198 170 D C 1.852 178.211 176.300 0.098 0.000 0.982 170 D CA 1.090 55.137 54.000 0.079 0.000 0.828 170 D CB -0.210 40.608 40.800 0.029 0.000 0.967 170 D HN 0.256 nan 8.370 nan 0.000 0.464 171 L N 1.012 122.240 121.223 0.009 0.000 2.046 171 L HA -0.163 4.181 4.340 0.005 0.000 0.208 171 L C 2.088 178.887 176.870 -0.119 0.000 1.077 171 L CA 1.658 56.429 54.840 -0.114 0.000 0.747 171 L CB -0.535 41.441 42.059 -0.137 0.000 0.896 171 L HN 0.005 nan 8.230 nan 0.000 0.432 172 Q N -1.787 118.046 119.800 0.054 0.000 2.112 172 Q HA -0.299 4.045 4.340 0.005 0.000 0.206 172 Q C 2.174 178.269 176.000 0.158 0.000 0.987 172 Q CA 2.366 58.262 55.803 0.155 0.000 0.858 172 Q CB -0.514 28.306 28.738 0.135 0.000 0.905 172 Q HN 0.657 nan 8.270 nan 0.000 0.420 173 Y N 0.439 120.774 120.300 0.059 0.000 2.163 173 Y HA -0.283 4.269 4.550 0.004 0.000 0.288 173 Y C 2.025 177.974 175.900 0.081 0.000 1.136 173 Y CA 1.505 59.644 58.100 0.064 0.000 1.147 173 Y CB -0.475 38.018 38.460 0.056 0.000 0.987 173 Y HN 0.122 nan 8.280 nan 0.000 0.509 174 F N 0.169 120.086 119.950 -0.055 0.000 2.087 174 F HA -0.326 4.204 4.527 0.005 0.000 0.299 174 F C 1.676 177.429 175.800 -0.079 0.000 1.100 174 F CA 1.884 59.791 58.000 -0.156 0.000 1.226 174 F CB -1.000 37.847 39.000 -0.255 0.000 0.983 174 F HN 0.085 nan 8.300 nan 0.000 0.479 175 F N 0.397 120.227 119.950 -0.199 0.000 2.113 175 F HA -0.108 4.422 4.527 0.004 0.000 0.297 175 F C 2.825 178.481 175.800 -0.239 0.000 1.103 175 F CA 1.463 59.290 58.000 -0.288 0.000 1.248 175 F CB -1.551 37.389 39.000 -0.101 0.000 0.999 175 F HN -0.088 nan 8.300 nan 0.000 0.475 176 S N 0.162 115.851 115.700 -0.019 0.000 2.383 176 S HA -0.197 4.276 4.470 0.005 0.000 0.227 176 S C 1.953 176.419 174.600 -0.223 0.000 1.026 176 S CA 1.422 59.564 58.200 -0.097 0.000 0.981 176 S CB -0.408 62.752 63.200 -0.065 0.000 0.818 176 S HN 0.517 nan 8.310 nan 0.000 0.472 177 K N 0.673 120.805 120.400 -0.447 0.000 2.209 177 K HA -0.098 4.225 4.320 0.005 0.000 0.204 177 K C 1.363 177.719 176.600 -0.408 0.000 1.048 177 K CA 1.709 57.693 56.287 -0.506 0.000 0.940 177 K CB -0.320 31.725 32.500 -0.758 0.000 0.729 177 K HN 0.391 nan 8.250 nan 0.000 0.451 178 H N -0.406 118.488 119.070 -0.294 0.000 2.553 178 H HA 0.259 4.818 4.556 0.006 0.000 0.276 178 H C 1.412 176.656 175.328 -0.141 0.000 0.979 178 H CA 0.812 56.730 56.048 -0.215 0.000 1.268 178 H CB 0.489 30.073 29.762 -0.296 0.000 1.450 178 H HN 0.033 nan 8.280 nan 0.000 0.527 179 L N -0.417 120.793 121.223 -0.022 0.000 2.672 179 L HA 0.180 4.523 4.340 0.005 0.000 0.236 179 L C -0.142 176.704 176.870 -0.039 0.000 1.092 179 L CA -0.068 54.753 54.840 -0.032 0.000 0.887 179 L CB 0.499 42.528 42.059 -0.050 0.000 1.168 179 L HN 0.120 nan 8.230 nan 0.000 0.502 189 G N 0.626 109.489 108.800 0.105 0.000 2.446 189 G HA2 -0.070 3.893 3.960 0.005 0.000 0.217 189 G HA3 -0.070 3.893 3.960 0.005 0.000 0.217 189 G C 1.451 176.429 174.900 0.130 0.000 1.168 189 G CA 1.656 46.816 45.100 0.100 0.000 0.771 189 G HN 0.703 nan 8.290 nan 0.000 0.551 190 L N 0.624 121.954 121.223 0.179 0.000 2.027 190 L HA 0.121 4.464 4.340 0.005 0.000 0.206 190 L C 2.794 179.792 176.870 0.214 0.000 1.074 190 L CA 2.211 57.188 54.840 0.228 0.000 0.745 190 L CB -0.687 41.561 42.059 0.315 0.000 0.898 190 L HN 0.286 nan 8.230 nan 0.000 0.433 191 R N -0.825 119.793 120.500 0.197 0.000 2.083 191 R HA -0.196 4.147 4.340 0.005 0.000 0.237 191 R C 2.181 178.558 176.300 0.129 0.000 1.137 191 R CA 2.338 58.509 56.100 0.117 0.000 0.951 191 R CB -0.645 29.656 30.300 0.002 0.000 0.851 191 R HN 0.632 nan 8.270 nan 0.000 0.434 192 T N -1.500 113.100 114.554 0.078 0.000 2.867 192 T HA -0.128 4.225 4.350 0.005 0.000 0.268 192 T C 2.077 176.770 174.700 -0.012 0.000 1.057 192 T CA 1.401 63.516 62.100 0.025 0.000 1.136 192 T CB -0.410 68.467 68.868 0.016 0.000 0.874 192 T HN 0.445 nan 8.240 nan 0.000 0.466 193 S N 1.304 117.027 115.700 0.038 0.000 2.368 193 S HA -0.051 4.422 4.470 0.005 0.000 0.224 193 S C 2.088 176.693 174.600 0.009 0.000 1.029 193 S CA 0.981 59.213 58.200 0.053 0.000 0.988 193 S CB -1.065 62.214 63.200 0.131 0.000 0.838 193 S HN 0.364 nan 8.310 nan 0.000 0.462 194 V N 2.749 122.646 119.914 -0.027 0.000 2.407 194 V HA -0.074 4.049 4.120 0.005 0.000 0.248 194 V C 3.153 178.866 176.094 -0.635 0.000 1.055 194 V CA 1.486 63.641 62.300 -0.242 0.000 1.049 194 V CB -1.549 30.204 31.823 -0.116 0.000 0.662 194 V HN 0.674 nan 8.190 nan 0.000 0.455 195 A N 0.184 122.668 122.820 -0.560 0.000 1.978 195 A HA -0.164 4.159 4.320 0.005 0.000 0.220 195 A C 2.366 179.654 177.584 -0.492 0.000 1.170 195 A CA 2.011 53.684 52.037 -0.606 0.000 0.636 195 A CB -0.633 18.253 19.000 -0.191 0.000 0.810 195 A HN 0.598 nan 8.150 nan 0.000 0.448 196 A N -2.274 120.261 122.820 -0.475 0.000 2.067 196 A HA 0.102 4.426 4.320 0.005 0.000 0.219 196 A C 1.796 178.853 177.584 -0.880 0.000 1.158 196 A CA 1.461 53.118 52.037 -0.633 0.000 0.661 196 A CB -0.435 18.138 19.000 -0.711 0.000 0.801 196 A HN 0.640 nan 8.150 nan 0.000 0.452 197 Y N -1.825 118.082 120.300 -0.655 0.000 2.589 197 Y HA 0.397 4.950 4.550 0.005 0.000 0.271 197 Y C 0.852 176.276 175.900 -0.793 0.000 1.107 197 Y CA -0.904 56.683 58.100 -0.854 0.000 1.273 197 Y CB 0.210 37.688 38.460 -1.636 0.000 1.266 197 Y HN 0.156 nan 8.280 nan 0.000 0.504 198 I N 2.262 122.397 120.570 -0.726 0.000 2.648 198 I HA 0.011 4.185 4.170 0.005 0.000 0.284 198 I C -0.406 175.637 176.117 -0.123 0.000 1.153 198 I CA -0.231 60.832 61.300 -0.395 0.000 1.426 198 I CB 0.434 38.130 38.000 -0.508 0.000 1.381 198 I HN 0.124 nan 8.210 nan 0.000 0.571 199 Q N 8.915 128.731 119.800 0.027 0.000 2.226 199 Q HA 0.336 4.679 4.340 0.005 0.000 0.256 199 Q C -1.798 174.102 176.000 -0.168 0.000 0.962 199 Q CA -2.019 53.759 55.803 -0.042 0.000 0.887 199 Q CB 1.041 29.777 28.738 -0.004 0.000 1.282 199 Q HN 0.462 nan 8.270 nan 0.000 0.449 200 P HA -0.187 nan 4.420 nan 0.000 0.220 200 P C 0.742 177.713 177.300 -0.549 0.000 1.148 200 P CA 1.301 63.762 63.100 -1.066 0.000 0.803 200 P CB 0.340 31.621 31.700 -0.698 0.000 0.782 201 E N 0.321 120.389 120.200 -0.219 0.000 2.409 201 E HA -0.151 4.202 4.350 0.005 0.000 0.198 201 E C 0.841 177.466 176.600 0.042 0.000 1.024 201 E CA 0.970 57.328 56.400 -0.069 0.000 0.861 201 E CB -0.498 29.186 29.700 -0.028 0.000 0.788 201 E HN 0.272 nan 8.360 nan 0.000 0.521 202 E N -0.220 120.046 120.200 0.110 0.000 2.501 202 E HA 0.114 4.467 4.350 0.005 0.000 0.201 202 E C 1.068 177.923 176.600 0.425 0.000 1.016 202 E CA -0.274 56.278 56.400 0.253 0.000 0.920 202 E CB -0.221 29.648 29.700 0.281 0.000 1.023 202 E HN 0.164 nan 8.360 nan 0.000 0.474 203 F N 1.367 121.402 119.950 0.142 0.000 2.161 203 F HA -0.067 4.463 4.527 0.006 0.000 0.300 203 F C 2.368 178.296 175.800 0.213 0.000 1.089 203 F CA 1.313 59.416 58.000 0.172 0.000 1.282 203 F CB -1.249 37.820 39.000 0.114 0.000 1.010 203 F HN 0.148 nan 8.300 nan 0.000 0.485 204 G N -0.623 108.391 108.800 0.356 0.000 2.422 204 G HA2 -0.193 3.770 3.960 0.005 0.000 0.218 204 G HA3 -0.193 3.770 3.960 0.005 0.000 0.218 204 G C 1.697 176.751 174.900 0.257 0.000 1.146 204 G CA 0.540 45.793 45.100 0.256 0.000 0.769 204 G HN 0.229 nan 8.290 nan 0.000 0.547 205 E N -0.057 120.318 120.200 0.291 0.000 2.107 205 E HA -0.048 4.305 4.350 0.005 0.000 0.191 205 E C 2.037 178.805 176.600 0.279 0.000 0.982 205 E CA 0.263 56.851 56.400 0.314 0.000 0.809 205 E CB -0.345 29.539 29.700 0.307 0.000 0.756 205 E HN 0.470 nan 8.360 nan 0.000 0.459 206 F N 1.710 121.767 119.950 0.177 0.000 2.102 206 F HA -0.210 4.320 4.527 0.005 0.000 0.298 206 F C 2.261 178.096 175.800 0.058 0.000 1.105 206 F CA 1.685 59.762 58.000 0.128 0.000 1.239 206 F CB -0.249 38.866 39.000 0.191 0.000 0.991 206 F HN -0.013 nan 8.300 nan 0.000 0.474 207 A N 0.348 123.336 122.820 0.280 0.000 1.902 207 A HA -0.090 4.233 4.320 0.005 0.000 0.217 207 A C 2.392 180.002 177.584 0.043 0.000 1.181 207 A CA 1.807 53.925 52.037 0.134 0.000 0.623 207 A CB -1.588 17.498 19.000 0.144 0.000 0.818 207 A HN 0.516 nan 8.150 nan 0.000 0.443 208 A N -0.520 122.318 122.820 0.029 0.000 1.902 208 A HA 0.106 4.430 4.320 0.005 0.000 0.217 208 A C 2.395 179.737 177.584 -0.403 0.000 1.181 208 A CA 1.968 53.992 52.037 -0.022 0.000 0.623 208 A CB -1.334 17.774 19.000 0.181 0.000 0.818 208 A HN 0.722 nan 8.150 nan 0.000 0.443 209 G N -1.475 106.800 108.800 -0.874 0.000 2.402 209 G HA2 -0.181 3.782 3.960 0.005 0.000 0.216 209 G HA3 -0.181 3.782 3.960 0.005 0.000 0.216 209 G C 1.455 176.011 174.900 -0.573 0.000 1.162 209 G CA 1.046 45.342 45.100 -1.341 0.000 0.777 209 G HN 0.462 nan 8.290 nan 0.000 0.539 210 F N 1.706 121.345 119.950 -0.518 0.000 2.069 210 F HA -0.072 4.458 4.527 0.005 0.000 0.298 210 F C 2.755 178.415 175.800 -0.233 0.000 1.113 210 F CA 1.954 59.748 58.000 -0.344 0.000 1.214 210 F CB -0.087 38.750 39.000 -0.272 0.000 0.978 210 F HN 0.115 nan 8.300 nan 0.000 0.474 211 R N 1.454 122.018 120.500 0.107 0.000 2.083 211 R HA -0.021 4.322 4.340 0.005 0.000 0.237 211 R C 1.141 177.443 176.300 0.003 0.000 1.137 211 R CA 1.186 57.342 56.100 0.093 0.000 0.951 211 R CB -1.191 29.188 30.300 0.131 0.000 0.851 211 R HN 0.315 nan 8.270 nan 0.000 0.434 215 D N 3.364 123.867 120.400 0.171 0.000 2.117 215 D HA 0.114 4.757 4.640 0.005 0.000 0.197 215 D C 1.561 177.985 176.300 0.207 0.000 0.987 215 D CA 1.752 55.926 54.000 0.289 0.000 0.829 215 D CB -0.094 40.837 40.800 0.218 0.000 0.961 215 D HN 0.583 nan 8.370 nan 0.000 0.460 219 V N 0.897 120.928 119.914 0.195 0.000 2.407 219 V HA -0.141 3.982 4.120 0.005 0.000 0.248 219 V C 1.606 177.796 176.094 0.161 0.000 1.055 219 V CA 2.507 64.892 62.300 0.141 0.000 1.049 219 V CB -0.377 31.513 31.823 0.111 0.000 0.662 219 V HN 0.644 nan 8.190 nan 0.000 0.455 220 W N -0.147 121.120 121.300 -0.054 0.000 2.335 220 W HA -0.185 4.478 4.660 0.005 0.000 0.311 220 W C 2.015 178.432 176.519 -0.170 0.000 1.213 220 W CA 1.793 59.036 57.345 -0.169 0.000 1.274 220 W CB -0.810 28.452 29.460 -0.331 0.000 1.148 220 W HN 0.376 nan 8.180 nan 0.000 0.498 221 W N 0.678 121.862 121.300 -0.194 0.000 2.338 221 W HA -0.229 4.434 4.660 0.005 0.000 0.304 221 W C 2.692 179.042 176.519 -0.283 0.000 1.212 221 W CA 2.092 59.190 57.345 -0.412 0.000 1.264 221 W CB -0.850 28.406 29.460 -0.340 0.000 1.142 221 W HN 0.007 nan 8.180 nan 0.000 0.512 222 Q N -0.108 119.729 119.800 0.062 0.000 2.084 222 Q HA -0.215 4.128 4.340 0.005 0.000 0.202 222 Q C 1.916 177.904 176.000 -0.020 0.000 0.978 222 Q CA 1.747 57.559 55.803 0.014 0.000 0.844 222 Q CB -0.381 28.370 28.738 0.022 0.000 0.898 222 Q HN 0.431 nan 8.270 nan 0.000 0.426 223 E N 0.488 120.674 120.200 -0.025 0.000 2.107 223 E HA -0.112 4.241 4.350 0.005 0.000 0.191 223 E C 2.062 178.629 176.600 -0.055 0.000 0.982 223 E CA 0.521 56.910 56.400 -0.019 0.000 0.809 223 E CB 0.017 29.734 29.700 0.028 0.000 0.756 223 E HN 0.277 nan 8.360 nan 0.000 0.459 224 L N 0.745 121.860 121.223 -0.182 0.000 2.012 224 L HA -0.240 4.104 4.340 0.005 0.000 0.210 224 L C 2.631 179.461 176.870 -0.067 0.000 1.073 224 L CA 1.191 55.909 54.840 -0.204 0.000 0.748 224 L CB -0.559 41.148 42.059 -0.586 0.000 0.891 224 L HN 0.180 nan 8.230 nan 0.000 0.431 225 A N -0.490 122.286 122.820 -0.074 0.000 1.917 225 A HA -0.323 4.000 4.320 0.005 0.000 0.219 225 A C 2.167 179.731 177.584 -0.033 0.000 1.182 225 A CA 2.171 54.185 52.037 -0.038 0.000 0.633 225 A CB -0.588 18.390 19.000 -0.037 0.000 0.819 225 A HN 0.451 nan 8.150 nan 0.000 0.448 226 Q N 0.053 119.834 119.800 -0.031 0.000 2.079 226 Q HA -0.157 4.186 4.340 0.005 0.000 0.200 226 Q C 1.827 177.804 176.000 -0.038 0.000 0.974 226 Q CA 2.229 58.014 55.803 -0.030 0.000 0.840 226 Q CB -0.430 28.295 28.738 -0.021 0.000 0.898 226 Q HN 0.752 nan 8.270 nan 0.000 0.430 227 E N -0.284 119.904 120.200 -0.019 0.000 2.058 227 E HA -0.225 4.129 4.350 0.005 0.000 0.194 227 E C 1.878 178.373 176.600 -0.175 0.000 0.997 227 E CA 1.108 57.479 56.400 -0.048 0.000 0.801 227 E CB -0.272 29.477 29.700 0.081 0.000 0.746 227 E HN 0.502 nan 8.360 nan 0.000 0.450 228 A N 1.049 123.814 122.820 -0.091 0.000 1.877 228 A HA -0.181 4.142 4.320 0.005 0.000 0.216 228 A C 2.175 179.677 177.584 -0.135 0.000 1.186 228 A CA 1.196 53.148 52.037 -0.143 0.000 0.620 228 A CB -0.449 18.581 19.000 0.050 0.000 0.822 228 A HN 0.211 nan 8.150 nan 0.000 0.443 229 I N -0.175 120.346 120.570 -0.082 0.000 2.546 229 I HA -0.076 4.097 4.170 0.005 0.000 0.255 229 I C 2.007 178.084 176.117 -0.068 0.000 1.163 229 I CA 1.251 62.513 61.300 -0.063 0.000 1.457 229 I CB -0.036 37.936 38.000 -0.047 0.000 1.092 229 I HN 0.171 nan 8.210 nan 0.000 0.434 230 S N -0.294 115.356 115.700 -0.083 0.000 2.555 230 S HA -0.084 4.389 4.470 0.005 0.000 0.230 230 S C 2.068 176.618 174.600 -0.083 0.000 0.978 230 S CA 0.902 59.059 58.200 -0.072 0.000 0.934 230 S CB -0.498 62.662 63.200 -0.066 0.000 0.766 230 S HN 0.701 nan 8.310 nan 0.000 0.533 231 S N 1.461 117.092 115.700 -0.114 0.000 2.469 231 S HA -0.009 4.465 4.470 0.005 0.000 0.238 231 S C 1.190 175.757 174.600 -0.056 0.000 0.998 231 S CA 0.719 58.856 58.200 -0.104 0.000 0.957 231 S CB -0.092 63.025 63.200 -0.139 0.000 0.764 231 S HN 0.329 nan 8.310 nan 0.000 0.514 232 E N 0.821 120.996 120.200 -0.042 0.000 2.538 232 E HA 0.322 4.675 4.350 0.005 0.000 0.207 232 E C -0.361 176.227 176.600 -0.020 0.000 1.002 232 E CA -0.122 56.265 56.400 -0.022 0.000 0.952 232 E CB 0.908 30.602 29.700 -0.010 0.000 1.031 232 E HN 0.347 nan 8.360 nan 0.000 0.476 233 V N 1.859 121.758 119.914 -0.026 0.000 2.637 233 V HA 0.039 4.162 4.120 0.005 0.000 0.296 233 V C 0.467 176.551 176.094 -0.017 0.000 1.046 233 V CA -0.192 62.096 62.300 -0.021 0.000 1.066 233 V CB 1.539 33.348 31.823 -0.024 0.000 0.968 233 V HN -0.136 nan 8.190 nan 0.000 0.483 234 V N 6.491 126.397 119.914 -0.012 0.000 2.364 234 V HA 0.238 4.362 4.120 0.005 0.000 0.272 234 V C 0.110 176.199 176.094 -0.009 0.000 1.036 234 V CA -0.564 61.730 62.300 -0.009 0.000 0.880 234 V CB 1.292 33.111 31.823 -0.006 0.000 0.991 234 V HN 0.671 nan 8.190 nan 0.000 0.460 235 L N 6.544 127.762 121.223 -0.009 0.000 2.525 235 L HA 0.352 4.695 4.340 0.005 0.000 0.278 235 L C 0.523 177.389 176.870 -0.006 0.000 1.218 235 L CA 1.183 56.019 54.840 -0.008 0.000 0.878 235 L CB 0.553 42.608 42.059 -0.007 0.000 1.127 235 L HN 0.967 nan 8.230 nan 0.000 0.492 236 S N 0.000 115.697 115.700 -0.006 0.000 2.498 236 S HA 0.000 4.473 4.470 0.005 0.000 0.327 236 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 236 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517