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 1gh0_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 K N 3.504 123.842 120.400 -0.103 0.000 2.171 2 K HA 0.428 4.748 4.320 -0.000 0.000 0.274 2 K C -1.034 175.512 176.600 -0.090 0.000 1.110 2 K CA 0.299 56.536 56.287 -0.084 0.000 0.952 2 K CB 0.113 32.569 32.500 -0.075 0.000 1.309 2 K HN 0.783 nan 8.250 nan 0.000 0.414 3 T N 0.700 115.206 114.554 -0.080 0.000 2.903 3 T HA 0.377 4.727 4.350 -0.000 0.000 0.299 3 T C -2.284 172.370 174.700 -0.077 0.000 1.093 3 T CA -1.847 60.205 62.100 -0.080 0.000 1.002 3 T CB 1.901 70.716 68.868 -0.087 0.000 1.127 3 T HN 0.050 nan 8.240 nan 0.000 0.488 4 P HA -0.029 nan 4.420 nan 0.000 0.215 4 P C 1.762 178.999 177.300 -0.104 0.000 1.157 4 P CA 1.002 64.045 63.100 -0.094 0.000 0.874 4 P CB -0.010 31.619 31.700 -0.118 0.000 0.790 5 L N -1.646 119.502 121.223 -0.126 0.000 2.093 5 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 5 L C 2.310 179.136 176.870 -0.073 0.000 1.085 5 L CA 1.709 56.483 54.840 -0.109 0.000 0.755 5 L CB -1.471 40.521 42.059 -0.111 0.000 0.904 5 L HN 0.050 nan 8.230 nan 0.000 0.435 6 T N -0.959 113.553 114.554 -0.069 0.000 2.857 6 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 6 T C 1.787 176.454 174.700 -0.054 0.000 1.048 6 T CA 0.938 63.003 62.100 -0.058 0.000 1.139 6 T CB -0.007 68.824 68.868 -0.063 0.000 0.874 6 T HN 0.309 nan 8.240 nan 0.000 0.455 7 E N 1.117 121.284 120.200 -0.055 0.000 2.107 7 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 7 E C 2.573 179.148 176.600 -0.042 0.000 0.982 7 E CA 0.875 57.248 56.400 -0.046 0.000 0.809 7 E CB -0.227 29.447 29.700 -0.044 0.000 0.756 7 E HN 0.468 nan 8.360 nan 0.000 0.459 8 A N 1.261 124.052 122.820 -0.048 0.000 1.877 8 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 8 A C 2.577 180.138 177.584 -0.038 0.000 1.186 8 A CA 1.370 53.381 52.037 -0.043 0.000 0.620 8 A CB -0.689 18.279 19.000 -0.054 0.000 0.822 8 A HN 0.114 nan 8.150 nan 0.000 0.443 9 V N -0.328 119.561 119.914 -0.041 0.000 2.358 9 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 9 V C 2.772 178.842 176.094 -0.041 0.000 1.047 9 V CA 2.186 64.463 62.300 -0.040 0.000 1.035 9 V CB -0.792 31.007 31.823 -0.040 0.000 0.658 9 V HN 0.546 nan 8.190 nan 0.000 0.452 10 S N 0.563 116.239 115.700 -0.040 0.000 2.353 10 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 10 S C 2.130 176.709 174.600 -0.034 0.000 1.035 10 S CA 1.836 60.013 58.200 -0.038 0.000 1.025 10 S CB -0.378 62.799 63.200 -0.037 0.000 0.902 10 S HN 0.600 nan 8.310 nan 0.000 0.440 11 V N 0.832 120.728 119.914 -0.030 0.000 2.343 11 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 11 V C 2.345 178.425 176.094 -0.024 0.000 1.051 11 V CA 1.624 63.910 62.300 -0.024 0.000 1.036 11 V CB -1.581 30.230 31.823 -0.019 0.000 0.654 11 V HN 0.418 nan 8.190 nan 0.000 0.451 12 A N 0.642 123.446 122.820 -0.026 0.000 1.883 12 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 12 A C 2.058 179.616 177.584 -0.043 0.000 1.186 12 A CA 2.313 54.334 52.037 -0.027 0.000 0.624 12 A CB -1.055 17.930 19.000 -0.025 0.000 0.822 12 A HN 0.634 nan 8.150 nan 0.000 0.444 13 D N -0.040 120.329 120.400 -0.052 0.000 2.117 13 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 13 D C 2.324 178.593 176.300 -0.050 0.000 0.987 13 D CA 2.003 55.965 54.000 -0.063 0.000 0.829 13 D CB -0.162 40.602 40.800 -0.060 0.000 0.961 13 D HN 0.478 nan 8.370 nan 0.000 0.460 14 S N -0.870 114.807 115.700 -0.038 0.000 2.474 14 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 14 S C 1.671 176.255 174.600 -0.026 0.000 0.997 14 S CA 0.767 58.949 58.200 -0.030 0.000 0.949 14 S CB -0.326 62.859 63.200 -0.025 0.000 0.766 14 S HN 0.361 nan 8.310 nan 0.000 0.517 15 Q N 0.283 120.068 119.800 -0.025 0.000 2.319 15 Q HA 0.338 4.678 4.340 -0.000 0.000 0.202 15 Q C 1.130 177.117 176.000 -0.021 0.000 0.896 15 Q CA 0.153 55.945 55.803 -0.017 0.000 0.942 15 Q CB 0.249 28.982 28.738 -0.009 0.000 1.083 15 Q HN 0.716 nan 8.270 nan 0.000 0.510 16 G N 2.080 110.857 108.800 -0.040 0.000 2.283 16 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 16 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 16 G C -0.211 174.655 174.900 -0.057 0.000 1.029 16 G CA 0.352 45.418 45.100 -0.057 0.000 0.840 16 G HN 0.203 nan 8.290 nan 0.000 0.505 17 R N -1.544 118.929 120.500 -0.046 0.000 2.720 17 R HA 0.692 5.032 4.340 -0.000 0.000 0.272 17 R C 0.001 176.288 176.300 -0.022 0.000 0.991 17 R CA -0.938 55.165 56.100 0.006 0.000 1.010 17 R CB 0.971 31.294 30.300 0.040 0.000 1.141 17 R HN 0.073 nan 8.270 nan 0.000 0.494 18 F N 0.971 120.914 119.950 -0.011 0.000 2.403 18 F HA 0.198 4.725 4.527 -0.000 0.000 0.320 18 F C 0.844 176.634 175.800 -0.016 0.000 1.176 18 F CA -0.189 57.803 58.000 -0.012 0.000 1.206 18 F CB 0.570 39.564 39.000 -0.011 0.000 1.235 18 F HN 0.128 nan 8.300 nan 0.000 0.565 19 L N 1.683 123.022 121.223 0.193 0.000 2.467 19 L HA 0.237 4.577 4.340 -0.000 0.000 0.270 19 L C 0.322 177.243 176.870 0.085 0.000 1.205 19 L CA 0.007 54.901 54.840 0.091 0.000 0.828 19 L CB 0.536 42.628 42.059 0.056 0.000 1.101 19 L HN 0.767 nan 8.230 nan 0.000 0.479 20 S N -1.044 114.680 115.700 0.040 0.000 2.851 20 S HA 0.286 4.756 4.470 -0.000 0.000 0.317 20 S C 0.805 175.407 174.600 0.003 0.000 1.144 20 S CA -0.071 58.144 58.200 0.026 0.000 0.862 20 S CB 1.216 64.434 63.200 0.030 0.000 1.259 20 S HN 0.633 nan 8.310 nan 0.000 0.564 21 S N 0.320 116.025 115.700 0.007 0.000 2.400 21 S HA -0.138 4.331 4.470 -0.000 0.000 0.232 21 S C 1.657 176.260 174.600 0.005 0.000 1.025 21 S CA 1.943 60.148 58.200 0.008 0.000 0.993 21 S CB -1.644 61.574 63.200 0.030 0.000 0.808 21 S HN 0.746 nan 8.310 nan 0.000 0.478 22 T N 2.263 116.822 114.554 0.008 0.000 2.684 22 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 22 T C 1.693 176.386 174.700 -0.011 0.000 1.036 22 T CA 1.978 64.083 62.100 0.007 0.000 1.148 22 T CB -0.470 68.402 68.868 0.008 0.000 0.863 22 T HN 0.593 nan 8.240 nan 0.000 0.436 23 E N 0.413 120.599 120.200 -0.023 0.000 2.216 23 E HA 0.128 4.478 4.350 -0.000 0.000 0.192 23 E C 2.019 178.566 176.600 -0.088 0.000 0.988 23 E CA 0.386 56.760 56.400 -0.044 0.000 0.834 23 E CB -0.214 29.467 29.700 -0.032 0.000 0.772 23 E HN 0.476 nan 8.360 nan 0.000 0.479 24 I N 0.671 121.172 120.570 -0.116 0.000 2.394 24 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 24 I C 2.066 177.965 176.117 -0.364 0.000 1.136 24 I CA 1.071 62.214 61.300 -0.263 0.000 1.425 24 I CB -0.081 37.765 38.000 -0.257 0.000 1.079 24 I HN 0.148 nan 8.210 nan 0.000 0.425 25 Q N -0.146 119.586 119.800 -0.114 0.000 2.172 25 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 25 Q C 2.389 178.415 176.000 0.044 0.000 0.964 25 Q CA 1.052 56.896 55.803 0.068 0.000 0.855 25 Q CB 0.116 28.924 28.738 0.116 0.000 0.918 25 Q HN 0.345 nan 8.270 nan 0.000 0.444 26 V N 0.772 120.669 119.914 -0.029 0.000 2.343 26 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 26 V C 2.204 178.243 176.094 -0.092 0.000 1.051 26 V CA 1.859 64.132 62.300 -0.045 0.000 1.036 26 V CB -0.841 30.945 31.823 -0.061 0.000 0.654 26 V HN 0.400 nan 8.190 nan 0.000 0.451 27 A N -0.433 122.301 122.820 -0.143 0.000 1.902 27 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 27 A C 2.043 179.600 177.584 -0.044 0.000 1.181 27 A CA 1.678 53.588 52.037 -0.211 0.000 0.623 27 A CB -0.684 18.246 19.000 -0.116 0.000 0.818 27 A HN 0.424 nan 8.150 nan 0.000 0.443 28 F N 0.529 120.528 119.950 0.081 0.000 2.091 28 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 28 F C 2.692 178.529 175.800 0.062 0.000 1.103 28 F CA 0.843 58.920 58.000 0.127 0.000 1.228 28 F CB -1.321 37.729 39.000 0.082 0.000 0.984 28 F HN 0.264 nan 8.300 nan 0.000 0.477 29 G N -0.914 108.005 108.800 0.198 0.000 2.440 29 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 29 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 29 G C 1.778 176.685 174.900 0.011 0.000 1.154 29 G CA 1.062 46.213 45.100 0.086 0.000 0.767 29 G HN 0.230 nan 8.290 nan 0.000 0.552 30 R N 0.097 120.532 120.500 -0.108 0.000 2.066 30 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 30 R C 2.150 178.345 176.300 -0.176 0.000 1.131 30 R CA 1.223 57.189 56.100 -0.223 0.000 0.955 30 R CB -0.917 29.115 30.300 -0.446 0.000 0.851 30 R HN 0.313 nan 8.270 nan 0.000 0.432 31 F N 0.739 120.735 119.950 0.077 0.000 2.234 31 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 31 F C 2.462 178.303 175.800 0.069 0.000 1.087 31 F CA 1.222 59.267 58.000 0.076 0.000 1.340 31 F CB -0.591 38.471 39.000 0.103 0.000 1.031 31 F HN 0.087 nan 8.300 nan 0.000 0.500 32 R N 0.334 120.969 120.500 0.224 0.000 2.070 32 R HA -0.214 4.126 4.340 -0.000 0.000 0.233 32 R C 2.229 178.587 176.300 0.096 0.000 1.137 32 R CA 1.739 57.920 56.100 0.136 0.000 0.945 32 R CB -0.402 29.955 30.300 0.095 0.000 0.845 32 R HN 0.192 nan 8.270 nan 0.000 0.430 33 Q N 0.344 120.187 119.800 0.071 0.000 2.124 33 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 33 Q C 1.804 177.842 176.000 0.063 0.000 0.977 33 Q CA 1.934 57.767 55.803 0.049 0.000 0.850 33 Q CB -0.291 28.463 28.738 0.026 0.000 0.901 33 Q HN 0.452 nan 8.270 nan 0.000 0.429 34 A N 0.669 123.539 122.820 0.084 0.000 1.986 34 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 34 A C 1.878 179.518 177.584 0.092 0.000 1.171 34 A CA 1.851 53.948 52.037 0.099 0.000 0.640 34 A CB -0.516 18.582 19.000 0.163 0.000 0.811 34 A HN 0.435 nan 8.150 nan 0.000 0.451 35 K N -0.485 119.970 120.400 0.091 0.000 2.044 35 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 35 K C 2.272 178.903 176.600 0.051 0.000 1.049 35 K CA 1.481 57.810 56.287 0.069 0.000 0.927 35 K CB -0.332 32.204 32.500 0.061 0.000 0.713 35 K HN 0.483 nan 8.250 nan 0.000 0.443 36 A N 0.960 123.807 122.820 0.046 0.000 1.935 36 A HA 0.045 4.364 4.320 -0.000 0.000 0.214 36 A C 2.446 180.052 177.584 0.037 0.000 1.178 36 A CA 1.324 53.382 52.037 0.034 0.000 0.640 36 A CB -0.878 18.136 19.000 0.024 0.000 0.825 36 A HN 0.393 nan 8.150 nan 0.000 0.447 37 G N 0.059 108.890 108.800 0.051 0.000 2.440 37 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 37 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 37 G C 1.533 176.470 174.900 0.061 0.000 1.154 37 G CA 1.083 46.223 45.100 0.066 0.000 0.767 37 G HN 0.409 nan 8.290 nan 0.000 0.552 38 L N 0.020 121.279 121.223 0.059 0.000 2.093 38 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 38 L C 2.913 179.810 176.870 0.045 0.000 1.085 38 L CA 0.812 55.686 54.840 0.056 0.000 0.755 38 L CB -0.226 41.869 42.059 0.059 0.000 0.904 38 L HN 0.157 nan 8.230 nan 0.000 0.435 39 E N 0.225 120.448 120.200 0.039 0.000 2.072 39 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 39 E C 2.286 178.901 176.600 0.025 0.000 0.982 39 E CA 1.229 57.647 56.400 0.030 0.000 0.803 39 E CB -0.145 29.571 29.700 0.026 0.000 0.755 39 E HN 0.411 nan 8.360 nan 0.000 0.453 40 A N 1.492 124.324 122.820 0.021 0.000 1.972 40 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 40 A C 2.379 179.971 177.584 0.013 0.000 1.169 40 A CA 1.825 53.864 52.037 0.003 0.000 0.635 40 A CB -0.424 18.570 19.000 -0.009 0.000 0.810 40 A HN 0.249 nan 8.150 nan 0.000 0.446 41 A N -0.425 122.415 122.820 0.033 0.000 1.930 41 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 41 A C 2.082 179.688 177.584 0.037 0.000 1.175 41 A CA 1.871 53.933 52.037 0.041 0.000 0.627 41 A CB -0.336 18.700 19.000 0.059 0.000 0.815 41 A HN 0.479 nan 8.150 nan 0.000 0.443 42 K N -0.168 120.254 120.400 0.035 0.000 2.026 42 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 42 K C 2.265 178.883 176.600 0.030 0.000 1.048 42 K CA 1.209 57.516 56.287 0.034 0.000 0.929 42 K CB -0.335 32.184 32.500 0.032 0.000 0.713 42 K HN 0.422 nan 8.250 nan 0.000 0.439 43 A N 0.992 123.828 122.820 0.026 0.000 1.865 43 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 43 A C 2.110 179.713 177.584 0.033 0.000 1.191 43 A CA 1.470 53.523 52.037 0.027 0.000 0.623 43 A CB -0.860 18.153 19.000 0.021 0.000 0.826 43 A HN 0.218 nan 8.150 nan 0.000 0.444 44 L N -0.583 120.657 121.223 0.028 0.000 2.079 44 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 44 L C 2.793 179.687 176.870 0.040 0.000 1.081 44 L CA 1.824 56.687 54.840 0.039 0.000 0.752 44 L CB -1.003 41.075 42.059 0.031 0.000 0.896 44 L HN 0.394 nan 8.230 nan 0.000 0.433 45 T N -0.814 113.760 114.554 0.033 0.000 2.746 45 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 45 T C 2.091 176.811 174.700 0.033 0.000 1.039 45 T CA 1.672 63.791 62.100 0.031 0.000 1.142 45 T CB -0.255 68.632 68.868 0.032 0.000 0.866 45 T HN 0.562 nan 8.240 nan 0.000 0.444 46 S N 1.943 117.663 115.700 0.034 0.000 2.423 46 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 46 S C 1.480 176.102 174.600 0.036 0.000 1.014 46 S CA 0.579 58.799 58.200 0.033 0.000 0.965 46 S CB -0.345 62.874 63.200 0.030 0.000 0.785 46 S HN 0.646 nan 8.310 nan 0.000 0.495 47 K N 0.789 121.215 120.400 0.043 0.000 2.455 47 K HA 0.578 4.898 4.320 -0.000 0.000 0.206 47 K C 1.691 178.326 176.600 0.058 0.000 1.027 47 K CA 0.334 56.652 56.287 0.050 0.000 1.113 47 K CB 0.290 32.825 32.500 0.057 0.000 0.850 47 K HN 0.301 nan 8.250 nan 0.000 0.503 48 A N 2.702 125.552 122.820 0.051 0.000 1.859 48 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 48 A C 1.706 179.321 177.584 0.051 0.000 1.198 48 A CA 2.005 54.073 52.037 0.052 0.000 0.629 48 A CB -0.435 18.589 19.000 0.039 0.000 0.830 48 A HN 0.294 nan 8.150 nan 0.000 0.446 49 D N -0.420 120.004 120.400 0.039 0.000 2.106 49 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 49 D C 2.308 178.629 176.300 0.036 0.000 0.997 49 D CA 1.989 56.008 54.000 0.031 0.000 0.834 49 D CB -0.588 40.227 40.800 0.024 0.000 0.956 49 D HN 0.505 nan 8.370 nan 0.000 0.448 50 S N 0.229 115.956 115.700 0.046 0.000 2.383 50 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 50 S C 2.251 176.908 174.600 0.095 0.000 1.030 50 S CA 0.665 58.900 58.200 0.058 0.000 1.002 50 S CB -0.305 62.931 63.200 0.060 0.000 0.829 50 S HN 0.200 nan 8.310 nan 0.000 0.467 51 L N 0.374 121.665 121.223 0.113 0.000 2.056 51 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 51 L C 2.483 179.434 176.870 0.135 0.000 1.078 51 L CA 1.293 56.244 54.840 0.184 0.000 0.749 51 L CB -0.447 41.705 42.059 0.155 0.000 0.901 51 L HN 0.363 nan 8.230 nan 0.000 0.433 52 I N -0.740 119.869 120.570 0.064 0.000 2.142 52 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 52 I C 2.853 178.933 176.117 -0.063 0.000 1.078 52 I CA 1.631 62.937 61.300 0.011 0.000 1.343 52 I CB -0.403 37.606 38.000 0.014 0.000 1.046 52 I HN 0.284 nan 8.210 nan 0.000 0.405 53 S N 0.948 116.620 115.700 -0.047 0.000 2.383 53 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 53 S C 2.102 176.602 174.600 -0.166 0.000 1.030 53 S CA 1.570 59.723 58.200 -0.079 0.000 1.002 53 S CB -0.836 62.344 63.200 -0.032 0.000 0.829 53 S HN 0.515 nan 8.310 nan 0.000 0.467 54 G N 0.364 109.056 108.800 -0.181 0.000 2.430 54 G HA2 0.239 4.199 3.960 -0.000 0.000 0.216 54 G HA3 0.239 4.199 3.960 -0.000 0.000 0.216 54 G C 1.670 175.932 174.900 -1.062 0.000 1.146 54 G CA 0.601 45.446 45.100 -0.425 0.000 0.793 54 G HN 0.752 nan 8.290 nan 0.000 0.537 55 A N 1.140 123.496 122.820 -0.773 0.000 1.930 55 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 55 A C 2.747 180.005 177.584 -0.544 0.000 1.175 55 A CA 1.973 53.603 52.037 -0.680 0.000 0.627 55 A CB -0.599 18.314 19.000 -0.146 0.000 0.815 55 A HN 0.614 nan 8.150 nan 0.000 0.443 56 A N -1.247 121.279 122.820 -0.491 0.000 1.855 56 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 56 A C 2.117 179.162 177.584 -0.897 0.000 1.191 56 A CA 1.682 53.312 52.037 -0.678 0.000 0.613 56 A CB -0.548 18.154 19.000 -0.496 0.000 0.829 56 A HN 0.396 nan 8.150 nan 0.000 0.442 57 Q N -0.387 119.092 119.800 -0.535 0.000 2.152 57 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 57 Q C 2.320 178.130 176.000 -0.316 0.000 0.985 57 Q CA 1.705 57.325 55.803 -0.304 0.000 0.863 57 Q CB -0.772 27.859 28.738 -0.177 0.000 0.904 57 Q HN 0.660 nan 8.270 nan 0.000 0.422 58 A N -0.403 122.163 122.820 -0.424 0.000 1.969 58 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 58 A C 2.381 179.820 177.584 -0.243 0.000 1.169 58 A CA 1.339 53.198 52.037 -0.297 0.000 0.635 58 A CB -0.398 18.406 19.000 -0.328 0.000 0.810 58 A HN 0.219 nan 8.150 nan 0.000 0.445 59 V N -1.180 118.534 119.914 -0.333 0.000 2.323 59 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 59 V C 2.354 178.380 176.094 -0.113 0.000 1.041 59 V CA 1.649 63.835 62.300 -0.191 0.000 1.025 59 V CB -1.084 30.541 31.823 -0.331 0.000 0.656 59 V HN 0.640 nan 8.190 nan 0.000 0.451 60 Y N 0.983 121.184 120.300 -0.165 0.000 2.333 60 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 60 Y C 2.446 178.244 175.900 -0.171 0.000 1.144 60 Y CA 0.787 58.774 58.100 -0.189 0.000 1.228 60 Y CB -1.052 37.299 38.460 -0.181 0.000 0.985 60 Y HN 0.349 nan 8.280 nan 0.000 0.542 61 N N -0.219 118.459 118.700 -0.037 0.000 2.250 61 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 61 N C 1.835 177.248 175.510 -0.162 0.000 1.017 61 N CA 0.862 53.864 53.050 -0.081 0.000 0.866 61 N CB -0.181 38.256 38.487 -0.084 0.000 0.985 61 N HN 0.244 nan 8.380 nan 0.000 0.429 62 K N -0.250 119.968 120.400 -0.303 0.000 2.167 62 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 62 K C -0.377 175.783 176.600 -0.733 0.000 1.052 62 K CA 0.699 56.630 56.287 -0.594 0.000 0.956 62 K CB 0.141 32.093 32.500 -0.914 0.000 0.735 62 K HN 0.103 nan 8.250 nan 0.000 0.451 63 F N 0.958 120.862 119.950 -0.077 0.000 2.531 63 F HA 0.280 4.807 4.527 -0.000 0.000 0.333 63 F C -1.842 173.754 175.800 -0.340 0.000 1.292 63 F CA -2.376 55.505 58.000 -0.198 0.000 1.184 63 F CB 1.259 40.008 39.000 -0.418 0.000 1.426 63 F HN -0.075 nan 8.300 nan 0.000 0.559 64 P HA -0.243 nan 4.420 nan 0.000 0.221 64 P C 1.442 178.689 177.300 -0.088 0.000 1.145 64 P CA 1.529 64.598 63.100 -0.052 0.000 0.795 64 P CB -0.279 31.421 31.700 -0.001 0.000 0.775 65 Y N -0.035 120.247 120.300 -0.029 0.000 2.497 65 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 65 Y C 1.964 177.719 175.900 -0.241 0.000 1.137 65 Y CA 1.234 59.264 58.100 -0.116 0.000 1.285 65 Y CB -2.219 36.197 38.460 -0.073 0.000 0.991 65 Y HN -0.048 nan 8.280 nan 0.000 0.556 66 T N -2.852 111.271 114.554 -0.718 0.000 3.113 66 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 66 T C 1.248 175.721 174.700 -0.378 0.000 1.143 66 T CA 1.042 62.787 62.100 -0.592 0.000 1.090 66 T CB -0.787 67.603 68.868 -0.796 0.000 0.922 66 T HN 0.577 nan 8.240 nan 0.000 0.521 67 T N -2.532 111.814 114.554 -0.347 0.000 3.044 67 T HA 0.306 4.656 4.350 -0.000 0.000 0.260 67 T C 1.546 176.115 174.700 -0.219 0.000 1.019 67 T CA -0.492 61.407 62.100 -0.334 0.000 0.921 67 T CB 0.341 68.959 68.868 -0.417 0.000 1.053 67 T HN 0.186 nan 8.240 nan 0.000 0.533 68 Q N 0.310 119.997 119.800 -0.188 0.000 2.532 68 Q HA 0.421 4.761 4.340 -0.000 0.000 0.247 68 Q C 0.798 176.719 176.000 -0.132 0.000 0.872 68 Q CA 0.258 55.983 55.803 -0.129 0.000 0.963 68 Q CB 0.215 28.901 28.738 -0.086 0.000 1.159 68 Q HN 0.489 nan 8.270 nan 0.000 0.598 69 M N 2.475 121.943 119.600 -0.221 0.000 2.249 69 M HA 0.001 4.481 4.480 -0.000 0.000 0.340 69 M C 0.132 176.370 176.300 -0.105 0.000 1.166 69 M CA 0.578 55.722 55.300 -0.260 0.000 1.115 69 M CB 0.411 32.614 32.600 -0.661 0.000 1.606 69 M HN -0.066 nan 8.290 nan 0.000 0.448 70 Q N 1.865 121.672 119.800 0.011 0.000 2.259 70 Q HA 0.689 5.029 4.340 -0.000 0.000 0.249 70 Q C 0.097 176.243 176.000 0.243 0.000 0.914 70 Q CA -0.124 55.737 55.803 0.098 0.000 0.904 70 Q CB 1.637 30.411 28.738 0.061 0.000 1.213 70 Q HN 0.943 nan 8.270 nan 0.000 0.428 71 G N 1.998 110.945 108.800 0.244 0.000 2.329 71 G HA2 0.098 4.058 3.960 -0.000 0.000 0.308 71 G HA3 0.098 4.058 3.960 -0.000 0.000 0.308 71 G C -2.530 172.469 174.900 0.166 0.000 1.587 71 G CA -0.811 44.435 45.100 0.245 0.000 0.978 71 G HN 0.325 nan 8.290 nan 0.000 0.685 72 P HA -0.014 nan 4.420 nan 0.000 0.223 72 P C 1.372 178.698 177.300 0.043 0.000 1.151 72 P CA 1.123 64.266 63.100 0.071 0.000 0.787 72 P CB 0.063 31.812 31.700 0.082 0.000 0.788 73 N N -1.473 117.198 118.700 -0.048 0.000 2.467 73 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 73 N C 0.180 175.594 175.510 -0.162 0.000 1.106 73 N CA 0.385 53.380 53.050 -0.091 0.000 0.892 73 N CB -0.638 37.749 38.487 -0.165 0.000 0.969 73 N HN 0.166 nan 8.380 nan 0.000 0.454 74 Y N 0.177 120.537 120.300 0.100 0.000 2.596 74 Y HA 0.632 5.181 4.550 -0.000 0.000 0.326 74 Y C 0.669 176.516 175.900 -0.088 0.000 1.167 74 Y CA -1.513 56.567 58.100 -0.034 0.000 1.246 74 Y CB 1.068 39.516 38.460 -0.021 0.000 1.347 74 Y HN 0.030 nan 8.280 nan 0.000 0.515 75 A N -0.041 122.784 122.820 0.009 0.000 2.911 75 A HA 0.601 4.921 4.320 -0.000 0.000 0.304 75 A C 1.094 178.569 177.584 -0.182 0.000 1.144 75 A CA 0.239 52.213 52.037 -0.106 0.000 0.988 75 A CB -0.961 17.939 19.000 -0.167 0.000 1.141 75 A HN 0.775 nan 8.150 nan 0.000 0.552 76 A N 0.245 123.008 122.820 -0.095 0.000 2.014 76 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 76 A C 1.048 178.570 177.584 -0.104 0.000 1.163 76 A CA 1.308 53.273 52.037 -0.120 0.000 0.652 76 A CB -0.195 18.764 19.000 -0.069 0.000 0.808 76 A HN 0.641 nan 8.150 nan 0.000 0.449 77 D N -2.548 117.811 120.400 -0.069 0.000 2.588 77 D HA 0.317 4.957 4.640 -0.000 0.000 0.268 77 D C 0.761 177.022 176.300 -0.064 0.000 1.176 77 D CA -0.362 53.604 54.000 -0.056 0.000 1.080 77 D CB 0.256 41.042 40.800 -0.024 0.000 1.186 77 D HN -0.025 nan 8.370 nan 0.000 0.619 78 Q N -0.474 119.298 119.800 -0.046 0.000 2.083 78 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 78 Q C 2.092 178.075 176.000 -0.028 0.000 0.969 78 Q CA 1.503 57.282 55.803 -0.041 0.000 0.838 78 Q CB -0.060 28.660 28.738 -0.030 0.000 0.900 78 Q HN 0.480 nan 8.270 nan 0.000 0.436 79 R N -0.460 120.030 120.500 -0.018 0.000 2.096 79 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 79 R C 2.041 178.335 176.300 -0.010 0.000 1.139 79 R CA 1.811 57.905 56.100 -0.010 0.000 0.952 79 R CB -0.910 29.390 30.300 -0.001 0.000 0.854 79 R HN 0.464 nan 8.270 nan 0.000 0.436 80 G N 0.723 109.516 108.800 -0.011 0.000 2.408 80 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 80 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 80 G C 1.417 176.313 174.900 -0.008 0.000 1.150 80 G CA 0.631 45.727 45.100 -0.006 0.000 0.776 80 G HN 0.334 nan 8.290 nan 0.000 0.542 81 K N 0.154 120.536 120.400 -0.029 0.000 2.097 81 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 81 K C 2.094 178.712 176.600 0.030 0.000 1.050 81 K CA 1.245 57.539 56.287 0.012 0.000 0.938 81 K CB -0.030 32.443 32.500 -0.046 0.000 0.718 81 K HN 0.101 nan 8.250 nan 0.000 0.442 82 D N 0.660 121.059 120.400 -0.002 0.000 2.144 82 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 82 D C 1.735 178.018 176.300 -0.027 0.000 0.978 82 D CA 1.028 55.020 54.000 -0.013 0.000 0.833 82 D CB 0.096 40.885 40.800 -0.018 0.000 0.961 82 D HN 0.041 nan 8.370 nan 0.000 0.470 83 K N 0.295 120.683 120.400 -0.019 0.000 2.025 83 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 83 K C 2.319 178.910 176.600 -0.015 0.000 1.049 83 K CA 0.426 56.696 56.287 -0.029 0.000 0.933 83 K CB -0.863 31.632 32.500 -0.009 0.000 0.714 83 K HN 0.216 nan 8.250 nan 0.000 0.438 84 C N 1.156 120.467 119.300 0.019 0.000 2.413 84 C HA -0.095 4.365 4.460 -0.000 0.000 0.276 84 C C 2.891 177.875 174.990 -0.011 0.000 1.236 84 C CA 1.250 60.283 59.018 0.025 0.000 1.735 84 C CB -0.926 26.840 27.740 0.043 0.000 2.031 84 C HN 0.537 nan 8.230 nan 0.000 0.474 85 A N 0.196 123.003 122.820 -0.023 0.000 1.902 85 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 85 A C 2.400 179.936 177.584 -0.079 0.000 1.181 85 A CA 1.763 53.772 52.037 -0.046 0.000 0.623 85 A CB -0.809 18.173 19.000 -0.031 0.000 0.818 85 A HN 0.737 nan 8.150 nan 0.000 0.443 86 R N -0.326 120.093 120.500 -0.134 0.000 2.083 86 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 86 R C 1.424 177.433 176.300 -0.485 0.000 1.137 86 R CA 2.019 57.929 56.100 -0.316 0.000 0.951 86 R CB -0.436 29.660 30.300 -0.340 0.000 0.851 86 R HN 0.447 nan 8.270 nan 0.000 0.434 87 D N 0.388 120.656 120.400 -0.221 0.000 2.117 87 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 87 D C 1.915 178.391 176.300 0.292 0.000 0.987 87 D CA 1.252 55.276 54.000 0.041 0.000 0.829 87 D CB -0.154 40.865 40.800 0.364 0.000 0.961 87 D HN 0.325 nan 8.370 nan 0.000 0.460 88 I N 0.618 121.312 120.570 0.208 0.000 2.315 88 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 88 I C 2.494 178.733 176.117 0.204 0.000 1.117 88 I CA 1.158 62.591 61.300 0.223 0.000 1.404 88 I CB -0.400 37.632 38.000 0.054 0.000 1.071 88 I HN 0.021 nan 8.210 nan 0.000 0.419 89 G N 0.226 109.075 108.800 0.082 0.000 2.442 89 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 89 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 89 G C 1.495 176.511 174.900 0.194 0.000 1.141 89 G CA 0.621 45.771 45.100 0.084 0.000 0.763 89 G HN 0.228 nan 8.290 nan 0.000 0.554 90 Y N -0.214 120.134 120.300 0.080 0.000 2.181 90 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 90 Y C 2.566 178.458 175.900 -0.014 0.000 1.146 90 Y CA 0.161 58.261 58.100 0.001 0.000 1.164 90 Y CB -1.083 37.364 38.460 -0.022 0.000 0.982 90 Y HN 0.287 nan 8.280 nan 0.000 0.515 91 Y N -0.983 119.437 120.300 0.201 0.000 2.145 91 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 91 Y C 2.466 178.419 175.900 0.088 0.000 1.145 91 Y CA 1.323 59.506 58.100 0.138 0.000 1.148 91 Y CB -0.711 37.846 38.460 0.162 0.000 0.981 91 Y HN 0.067 nan 8.280 nan 0.000 0.507 92 L N 0.465 121.834 121.223 0.243 0.000 2.046 92 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 92 L C 2.483 179.361 176.870 0.013 0.000 1.077 92 L CA 1.752 56.672 54.840 0.134 0.000 0.747 92 L CB -0.640 41.488 42.059 0.115 0.000 0.896 92 L HN 0.093 nan 8.230 nan 0.000 0.432 93 R N -1.326 119.144 120.500 -0.050 0.000 2.096 93 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 93 R C 2.066 178.056 176.300 -0.517 0.000 1.127 93 R CA 1.694 57.622 56.100 -0.287 0.000 0.968 93 R CB -0.118 30.014 30.300 -0.280 0.000 0.861 93 R HN 0.300 nan 8.270 nan 0.000 0.440 94 M N -0.071 119.367 119.600 -0.270 0.000 2.229 94 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 94 M C 2.225 178.473 176.300 -0.087 0.000 1.063 94 M CA 1.014 56.222 55.300 -0.153 0.000 1.114 94 M CB -0.572 32.008 32.600 -0.033 0.000 1.387 94 M HN 0.074 nan 8.290 nan 0.000 0.420 95 V N 0.867 120.758 119.914 -0.039 0.000 2.295 95 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 95 V C 2.714 178.789 176.094 -0.031 0.000 1.049 95 V CA 2.372 64.678 62.300 0.011 0.000 1.024 95 V CB -1.247 30.646 31.823 0.117 0.000 0.648 95 V HN 0.616 nan 8.190 nan 0.000 0.447 96 T N -2.469 112.054 114.554 -0.052 0.000 2.788 96 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 96 T C 1.890 176.630 174.700 0.068 0.000 1.044 96 T CA 1.565 63.659 62.100 -0.011 0.000 1.139 96 T CB -0.539 68.306 68.868 -0.038 0.000 0.867 96 T HN 0.383 nan 8.240 nan 0.000 0.454 97 Y N 1.141 121.417 120.300 -0.040 0.000 2.224 97 Y HA 0.009 4.559 4.550 -0.000 0.000 0.289 97 Y C 3.160 178.978 175.900 -0.137 0.000 1.146 97 Y CA -0.665 57.404 58.100 -0.051 0.000 1.182 97 Y CB -1.339 37.118 38.460 -0.005 0.000 0.983 97 Y HN 0.366 nan 8.280 nan 0.000 0.524 98 C N -0.568 118.666 119.300 -0.110 0.000 2.435 98 C HA -0.109 4.351 4.460 -0.000 0.000 0.279 98 C C 2.861 177.620 174.990 -0.385 0.000 1.321 98 C CA 0.468 59.190 59.018 -0.494 0.000 1.752 98 C CB -1.423 25.630 27.740 -1.146 0.000 1.959 98 C HN 0.450 nan 8.230 nan 0.000 0.500 99 L N 0.206 121.360 121.223 -0.114 0.000 2.109 99 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 99 L C 2.362 179.270 176.870 0.065 0.000 1.086 99 L CA 1.384 56.287 54.840 0.106 0.000 0.760 99 L CB -0.424 41.712 42.059 0.127 0.000 0.910 99 L HN 0.319 nan 8.230 nan 0.000 0.437 100 I N -0.185 120.413 120.570 0.046 0.000 2.202 100 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 100 I C 2.668 178.796 176.117 0.017 0.000 1.091 100 I CA 1.264 62.593 61.300 0.049 0.000 1.368 100 I CB -0.369 37.673 38.000 0.071 0.000 1.058 100 I HN 0.176 nan 8.210 nan 0.000 0.410 101 A N 0.068 122.876 122.820 -0.019 0.000 2.016 101 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 101 A C 1.915 179.472 177.584 -0.045 0.000 1.162 101 A CA 1.037 53.045 52.037 -0.048 0.000 0.662 101 A CB -0.625 18.325 19.000 -0.084 0.000 0.812 101 A HN 0.586 nan 8.150 nan 0.000 0.450 102 G N -2.557 106.232 108.800 -0.018 0.000 2.137 102 G HA2 0.265 4.225 3.960 -0.000 0.000 0.237 102 G HA3 0.265 4.225 3.960 -0.000 0.000 0.237 102 G C 0.552 175.480 174.900 0.047 0.000 1.002 102 G CA 0.337 45.459 45.100 0.035 0.000 0.702 102 G HN 1.872 nan 8.290 nan 0.000 0.515 103 G N -2.322 106.463 108.800 -0.025 0.000 2.576 103 G HA2 0.682 4.642 3.960 -0.000 0.000 0.290 103 G HA3 0.682 4.642 3.960 -0.000 0.000 0.290 103 G C 0.615 175.376 174.900 -0.232 0.000 1.442 103 G CA 0.835 45.911 45.100 -0.039 0.000 0.792 103 G HN 1.304 nan 8.290 nan 0.000 0.491 104 T N -1.868 112.558 114.554 -0.213 0.000 3.113 104 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 104 T C 2.351 176.905 174.700 -0.245 0.000 1.143 104 T CA 1.714 63.601 62.100 -0.355 0.000 1.090 104 T CB -0.195 68.283 68.868 -0.649 0.000 0.922 104 T HN 1.203 nan 8.240 nan 0.000 0.521 105 G N 2.999 111.680 108.800 -0.198 0.000 2.631 105 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 105 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 105 G C -0.492 174.259 174.900 -0.247 0.000 1.214 105 G CA 1.102 46.091 45.100 -0.186 0.000 0.785 105 G HN 0.476 nan 8.290 nan 0.000 0.596 106 P HA -0.134 nan 4.420 nan 0.000 0.216 106 P C 2.081 179.247 177.300 -0.223 0.000 1.153 106 P CA 1.385 64.318 63.100 -0.278 0.000 0.858 106 P CB -0.155 31.554 31.700 0.014 0.000 0.789 107 M N -0.780 118.760 119.600 -0.100 0.000 2.099 107 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 107 M C 1.433 177.712 176.300 -0.035 0.000 1.067 107 M CA 1.873 57.159 55.300 -0.023 0.000 1.124 107 M CB -0.510 32.103 32.600 0.021 0.000 1.353 107 M HN -0.181 nan 8.290 nan 0.000 0.410 108 D N 0.406 120.783 120.400 -0.039 0.000 2.116 108 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 108 D C 1.870 178.113 176.300 -0.095 0.000 0.998 108 D CA 1.511 55.504 54.000 -0.012 0.000 0.836 108 D CB -0.365 40.431 40.800 -0.008 0.000 0.951 108 D HN 0.531 nan 8.370 nan 0.000 0.449 109 E N -0.604 119.453 120.200 -0.239 0.000 2.158 109 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 109 E C 1.703 178.188 176.600 -0.193 0.000 0.982 109 E CA 0.606 56.828 56.400 -0.295 0.000 0.823 109 E CB 0.008 29.404 29.700 -0.507 0.000 0.766 109 E HN 0.441 nan 8.360 nan 0.000 0.468 110 Y N -0.591 119.679 120.300 -0.051 0.000 2.509 110 Y HA 0.200 4.750 4.550 -0.000 0.000 0.270 110 Y C 1.832 177.664 175.900 -0.114 0.000 1.103 110 Y CA 0.058 58.111 58.100 -0.078 0.000 1.278 110 Y CB 0.177 38.598 38.460 -0.066 0.000 1.087 110 Y HN -0.045 nan 8.280 nan 0.000 0.542 111 L N -1.991 119.243 121.223 0.018 0.000 2.664 111 L HA 0.151 4.491 4.340 -0.000 0.000 0.198 111 L C 1.766 178.590 176.870 -0.078 0.000 1.057 111 L CA 0.317 55.107 54.840 -0.083 0.000 0.871 111 L CB -0.057 41.887 42.059 -0.192 0.000 1.364 111 L HN -0.167 nan 8.230 nan 0.000 0.483 112 I N 1.583 122.129 120.570 -0.039 0.000 2.142 112 I HA -0.135 4.035 4.170 -0.000 0.000 0.240 112 I C 1.424 177.529 176.117 -0.019 0.000 1.078 112 I CA 1.027 62.316 61.300 -0.018 0.000 1.343 112 I CB -1.251 36.768 38.000 0.032 0.000 1.046 112 I HN 0.261 nan 8.210 nan 0.000 0.405 113 A N 1.009 123.820 122.820 -0.015 0.000 2.496 113 A HA 0.370 4.690 4.320 -0.000 0.000 0.278 113 A C 1.348 178.926 177.584 -0.010 0.000 1.137 113 A CA 0.857 52.886 52.037 -0.013 0.000 0.805 113 A CB -0.760 18.230 19.000 -0.017 0.000 1.077 113 A HN 0.805 nan 8.150 nan 0.000 0.513 114 G N 2.093 110.888 108.800 -0.008 0.000 2.213 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 114 G C 0.883 175.785 174.900 0.002 0.000 0.992 114 G CA 0.430 45.530 45.100 0.001 0.000 0.632 114 G HN 0.974 nan 8.290 nan 0.000 0.511 115 I N 2.027 122.589 120.570 -0.012 0.000 2.335 115 I HA -0.026 4.143 4.170 -0.000 0.000 0.251 115 I C 2.136 178.248 176.117 -0.009 0.000 1.129 115 I CA 2.389 63.678 61.300 -0.019 0.000 1.402 115 I CB -0.212 37.765 38.000 -0.038 0.000 1.069 115 I HN 0.273 nan 8.210 nan 0.000 0.424 116 D N 0.368 120.762 120.400 -0.011 0.000 2.084 116 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 116 D C 2.137 178.435 176.300 -0.003 0.000 0.990 116 D CA 1.425 55.417 54.000 -0.013 0.000 0.826 116 D CB -0.301 40.489 40.800 -0.017 0.000 0.971 116 D HN 0.473 nan 8.370 nan 0.000 0.453 117 E N -0.173 120.029 120.200 0.004 0.000 2.085 117 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 117 E C 2.194 178.814 176.600 0.034 0.000 0.994 117 E CA 0.526 56.930 56.400 0.006 0.000 0.801 117 E CB -0.058 29.648 29.700 0.010 0.000 0.743 117 E HN 0.200 nan 8.360 nan 0.000 0.453 118 I N 1.764 122.383 120.570 0.083 0.000 2.142 118 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 118 I C 1.926 178.174 176.117 0.218 0.000 1.078 118 I CA 1.178 62.601 61.300 0.205 0.000 1.343 118 I CB -0.404 37.693 38.000 0.163 0.000 1.046 118 I HN 0.035 nan 8.210 nan 0.000 0.405 119 N N 0.080 118.836 118.700 0.094 0.000 2.166 119 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 119 N C 2.024 177.547 175.510 0.021 0.000 1.019 119 N CA 0.974 54.058 53.050 0.057 0.000 0.856 119 N CB -0.363 38.116 38.487 -0.014 0.000 0.993 119 N HN 0.294 nan 8.380 nan 0.000 0.426 120 R N 0.456 120.951 120.500 -0.008 0.000 2.073 120 R HA -0.003 4.337 4.340 -0.000 0.000 0.229 120 R C 1.608 177.861 176.300 -0.078 0.000 1.120 120 R CA 1.291 57.364 56.100 -0.044 0.000 0.967 120 R CB -0.354 29.919 30.300 -0.046 0.000 0.862 120 R HN 0.182 nan 8.270 nan 0.000 0.436 121 T N 0.378 114.861 114.554 -0.117 0.000 2.708 121 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 121 T C 1.121 175.550 174.700 -0.452 0.000 1.037 121 T CA 1.416 63.325 62.100 -0.318 0.000 1.146 121 T CB -0.199 68.392 68.868 -0.463 0.000 0.865 121 T HN 0.177 nan 8.240 nan 0.000 0.435 122 F N 0.840 120.784 119.950 -0.010 0.000 2.693 122 F HA 0.337 4.864 4.527 -0.000 0.000 0.303 122 F C 0.947 176.732 175.800 -0.026 0.000 1.097 122 F CA -0.412 57.586 58.000 -0.004 0.000 1.330 122 F CB -0.442 38.572 39.000 0.023 0.000 1.067 122 F HN 0.088 nan 8.300 nan 0.000 0.565 123 E N 1.116 121.340 120.200 0.040 0.000 2.320 123 E HA -0.215 4.135 4.350 -0.000 0.000 0.234 123 E C -0.719 175.838 176.600 -0.072 0.000 1.183 123 E CA -0.021 56.363 56.400 -0.027 0.000 0.713 123 E CB -1.297 28.383 29.700 -0.033 0.000 1.226 123 E HN 0.359 nan 8.360 nan 0.000 0.382 124 L N 0.423 121.609 121.223 -0.061 0.000 2.289 124 L HA 0.343 4.683 4.340 -0.000 0.000 0.285 124 L C 0.666 177.217 176.870 -0.532 0.000 1.049 124 L CA -0.492 54.231 54.840 -0.195 0.000 0.804 124 L CB 1.741 43.905 42.059 0.175 0.000 1.195 124 L HN -0.029 nan 8.230 nan 0.000 0.428 125 S N 3.421 118.259 115.700 -1.438 0.000 2.465 125 S HA 0.282 4.752 4.470 -0.000 0.000 0.279 125 S C -1.543 172.658 174.600 -0.665 0.000 1.201 125 S CA -1.413 56.069 58.200 -1.197 0.000 1.053 125 S CB 1.114 63.257 63.200 -1.760 0.000 0.953 125 S HN 0.369 nan 8.310 nan 0.000 0.488 126 P HA -0.075 nan 4.420 nan 0.000 0.217 126 P C 1.398 178.694 177.300 -0.006 0.000 1.148 126 P CA 0.984 64.072 63.100 -0.020 0.000 0.828 126 P CB 0.077 31.754 31.700 -0.039 0.000 0.783 127 S N -1.655 113.956 115.700 -0.149 0.000 2.383 127 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 127 S C 1.538 176.163 174.600 0.040 0.000 1.030 127 S CA 1.067 59.245 58.200 -0.037 0.000 1.002 127 S CB -0.932 62.225 63.200 -0.071 0.000 0.829 127 S HN 0.216 nan 8.310 nan 0.000 0.467 128 W N 0.880 121.980 121.300 -0.333 0.000 2.335 128 W HA -0.059 4.601 4.660 -0.000 0.000 0.311 128 W C 2.050 178.395 176.519 -0.291 0.000 1.213 128 W CA 0.289 57.389 57.345 -0.409 0.000 1.274 128 W CB -1.720 27.392 29.460 -0.581 0.000 1.148 128 W HN 0.402 nan 8.180 nan 0.000 0.498 129 Y N -0.138 120.221 120.300 0.098 0.000 2.242 129 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 129 Y C 2.529 178.366 175.900 -0.106 0.000 1.137 129 Y CA 1.291 59.330 58.100 -0.101 0.000 1.181 129 Y CB -1.191 37.138 38.460 -0.219 0.000 0.989 129 Y HN -0.160 nan 8.280 nan 0.000 0.527 130 I N -0.187 120.459 120.570 0.126 0.000 2.286 130 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 130 I C 2.371 178.554 176.117 0.111 0.000 1.115 130 I CA 1.587 62.948 61.300 0.102 0.000 1.392 130 I CB -0.165 37.903 38.000 0.113 0.000 1.065 130 I HN 0.175 nan 8.210 nan 0.000 0.418 131 E N 1.327 121.623 120.200 0.159 0.000 2.150 131 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 131 E C 2.067 178.724 176.600 0.094 0.000 0.985 131 E CA 1.446 57.940 56.400 0.156 0.000 0.814 131 E CB -0.070 29.790 29.700 0.266 0.000 0.752 131 E HN 0.412 nan 8.360 nan 0.000 0.466 132 A N 0.276 123.119 122.820 0.038 0.000 1.929 132 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 132 A C 2.210 179.843 177.584 0.081 0.000 1.176 132 A CA 1.098 53.137 52.037 0.003 0.000 0.628 132 A CB -0.561 18.384 19.000 -0.091 0.000 0.816 132 A HN 0.328 nan 8.150 nan 0.000 0.444 133 L N -0.766 120.487 121.223 0.051 0.000 2.093 133 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 133 L C 2.531 179.466 176.870 0.108 0.000 1.085 133 L CA 1.325 56.215 54.840 0.084 0.000 0.755 133 L CB -0.391 41.708 42.059 0.066 0.000 0.904 133 L HN 0.325 nan 8.230 nan 0.000 0.435 134 K N -0.648 119.812 120.400 0.100 0.000 2.097 134 K HA -0.224 4.095 4.320 -0.000 0.000 0.206 134 K C 2.153 178.794 176.600 0.069 0.000 1.049 134 K CA 1.568 57.902 56.287 0.079 0.000 0.933 134 K CB -0.223 32.323 32.500 0.077 0.000 0.717 134 K HN 0.208 nan 8.250 nan 0.000 0.442 135 Y N 1.476 121.771 120.300 -0.008 0.000 2.200 135 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 135 Y C 1.806 177.695 175.900 -0.018 0.000 1.137 135 Y CA 1.285 59.370 58.100 -0.025 0.000 1.163 135 Y CB -0.080 38.356 38.460 -0.039 0.000 0.988 135 Y HN -0.065 nan 8.280 nan 0.000 0.518 136 I N 0.085 120.725 120.570 0.117 0.000 2.394 136 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 136 I C 2.380 178.491 176.117 -0.011 0.000 1.136 136 I CA 1.298 62.641 61.300 0.072 0.000 1.425 136 I CB -0.373 37.737 38.000 0.183 0.000 1.079 136 I HN 0.137 nan 8.210 nan 0.000 0.425 137 K N 0.902 121.303 120.400 0.002 0.000 2.063 137 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 137 K C 1.974 178.375 176.600 -0.332 0.000 1.048 137 K CA 1.627 57.895 56.287 -0.031 0.000 0.928 137 K CB -0.155 32.354 32.500 0.016 0.000 0.713 137 K HN 0.314 nan 8.250 nan 0.000 0.442 138 A N 0.456 123.094 122.820 -0.303 0.000 2.251 138 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 138 A C 0.930 178.258 177.584 -0.427 0.000 1.187 138 A CA 0.503 52.334 52.037 -0.343 0.000 0.823 138 A CB 0.041 18.895 19.000 -0.244 0.000 0.846 138 A HN 0.279 nan 8.150 nan 0.000 0.486 139 N N -1.023 117.381 118.700 -0.493 0.000 2.143 139 N HA 0.000 4.740 4.740 -0.000 0.000 0.222 139 N C 0.797 176.182 175.510 -0.208 0.000 1.264 139 N CA 0.528 53.338 53.050 -0.401 0.000 0.897 139 N CB 0.174 38.292 38.487 -0.616 0.000 1.092 139 N HN 0.779 nan 8.380 nan 0.000 0.516 140 H N 0.179 119.198 119.070 -0.086 0.000 2.495 140 H HA 0.179 4.735 4.556 -0.000 0.000 0.287 140 H C 1.477 176.792 175.328 -0.021 0.000 1.033 140 H CA 1.159 57.190 56.048 -0.028 0.000 1.307 140 H CB -0.564 29.198 29.762 -0.000 0.000 1.401 140 H HN 0.102 nan 8.280 nan 0.000 0.555 141 G N 0.416 109.281 108.800 0.107 0.000 2.203 141 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 141 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 141 G C 0.019 175.050 174.900 0.219 0.000 1.012 141 G CA 0.512 45.682 45.100 0.117 0.000 0.749 141 G HN 0.473 nan 8.290 nan 0.000 0.512 142 L N 0.288 121.792 121.223 0.469 0.000 2.456 142 L HA 0.678 5.018 4.340 -0.000 0.000 0.257 142 L C 1.021 177.976 176.870 0.143 0.000 1.162 142 L CA 0.084 55.020 54.840 0.160 0.000 0.808 142 L CB 1.416 43.393 42.059 -0.137 0.000 1.136 142 L HN 0.478 nan 8.230 nan 0.000 0.466 143 S N -0.669 115.069 115.700 0.064 0.000 2.651 143 S HA 0.871 5.341 4.470 -0.000 0.000 0.279 143 S C -0.103 174.513 174.600 0.027 0.000 1.148 143 S CA -0.226 58.005 58.200 0.050 0.000 0.837 143 S CB 1.698 64.920 63.200 0.038 0.000 1.138 143 S HN 1.204 nan 8.310 nan 0.000 0.478 144 G N 1.525 110.339 108.800 0.022 0.000 2.552 144 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.265 144 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.265 144 G C -0.002 174.901 174.900 0.005 0.000 1.234 144 G CA 0.655 45.762 45.100 0.012 0.000 0.944 144 G HN 0.771 nan 8.290 nan 0.000 0.568 145 D N 0.551 120.952 120.400 0.001 0.000 2.219 145 D HA 0.141 4.781 4.640 -0.000 0.000 0.205 145 D C 2.690 178.980 176.300 -0.017 0.000 0.970 145 D CA 1.988 55.984 54.000 -0.007 0.000 0.851 145 D CB -0.647 40.152 40.800 -0.001 0.000 0.943 145 D HN 0.821 nan 8.370 nan 0.000 0.488 146 A N 1.009 123.821 122.820 -0.013 0.000 1.902 146 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 146 A C 2.311 179.852 177.584 -0.072 0.000 1.181 146 A CA 2.048 54.067 52.037 -0.029 0.000 0.623 146 A CB -0.668 18.319 19.000 -0.023 0.000 0.818 146 A HN 0.236 nan 8.150 nan 0.000 0.443 147 A N -0.425 122.365 122.820 -0.050 0.000 1.873 147 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 147 A C 2.223 179.792 177.584 -0.025 0.000 1.186 147 A CA 1.783 53.794 52.037 -0.043 0.000 0.616 147 A CB -1.065 17.991 19.000 0.094 0.000 0.823 147 A HN 0.443 nan 8.150 nan 0.000 0.442 148 V N 0.128 120.030 119.914 -0.020 0.000 2.287 148 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 148 V C 2.506 178.540 176.094 -0.100 0.000 1.053 148 V CA 2.398 64.675 62.300 -0.038 0.000 1.027 148 V CB -0.860 30.943 31.823 -0.033 0.000 0.646 148 V HN 0.692 nan 8.190 nan 0.000 0.447 149 E N -0.062 120.065 120.200 -0.121 0.000 2.072 149 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 149 E C 2.317 178.726 176.600 -0.319 0.000 0.985 149 E CA 1.193 57.453 56.400 -0.234 0.000 0.801 149 E CB -0.174 29.454 29.700 -0.119 0.000 0.750 149 E HN 0.574 nan 8.360 nan 0.000 0.452 150 A N 1.462 124.205 122.820 -0.129 0.000 1.902 150 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 150 A C 1.883 179.459 177.584 -0.014 0.000 1.181 150 A CA 1.567 53.581 52.037 -0.039 0.000 0.623 150 A CB -0.553 18.346 19.000 -0.169 0.000 0.818 150 A HN 0.217 nan 8.150 nan 0.000 0.443 151 N N 0.352 119.044 118.700 -0.014 0.000 2.244 151 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 151 N C 2.028 177.538 175.510 0.001 0.000 1.016 151 N CA 1.627 54.710 53.050 0.056 0.000 0.866 151 N CB -0.423 38.111 38.487 0.079 0.000 0.980 151 N HN 0.650 nan 8.380 nan 0.000 0.430 152 S N -0.321 115.295 115.700 -0.141 0.000 2.402 152 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 152 S C 1.730 176.261 174.600 -0.114 0.000 1.021 152 S CA 0.649 58.740 58.200 -0.181 0.000 0.974 152 S CB -0.410 62.583 63.200 -0.345 0.000 0.800 152 S HN 0.257 nan 8.310 nan 0.000 0.484 153 Y N 1.447 121.792 120.300 0.076 0.000 2.365 153 Y HA 0.354 4.904 4.550 -0.000 0.000 0.293 153 Y C 2.199 178.211 175.900 0.187 0.000 1.119 153 Y CA -0.163 57.997 58.100 0.100 0.000 1.203 153 Y CB -0.652 37.837 38.460 0.049 0.000 1.026 153 Y HN 0.218 nan 8.280 nan 0.000 0.549 154 L N -0.427 120.964 121.223 0.281 0.000 2.056 154 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 154 L C 1.805 178.804 176.870 0.214 0.000 1.078 154 L CA 1.351 56.338 54.840 0.245 0.000 0.749 154 L CB -0.345 41.832 42.059 0.198 0.000 0.901 154 L HN 0.076 nan 8.230 nan 0.000 0.433 155 D N -1.255 119.252 120.400 0.178 0.000 2.224 155 D HA -0.195 4.445 4.640 -0.000 0.000 0.205 155 D C 1.841 178.250 176.300 0.182 0.000 0.965 155 D CA 0.876 54.963 54.000 0.145 0.000 0.852 155 D CB 0.015 40.876 40.800 0.102 0.000 0.947 155 D HN 0.301 nan 8.370 nan 0.000 0.494 156 Y N 1.457 121.820 120.300 0.106 0.000 2.200 156 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 156 Y C 2.204 178.177 175.900 0.122 0.000 1.137 156 Y CA 1.713 59.880 58.100 0.112 0.000 1.163 156 Y CB -0.205 38.347 38.460 0.154 0.000 0.988 156 Y HN -0.058 nan 8.280 nan 0.000 0.518 157 A N 0.499 123.483 122.820 0.274 0.000 1.902 157 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 157 A C 2.280 179.930 177.584 0.110 0.000 1.181 157 A CA 1.870 54.028 52.037 0.202 0.000 0.623 157 A CB -1.125 18.093 19.000 0.363 0.000 0.818 157 A HN 0.577 nan 8.150 nan 0.000 0.443 158 I N 0.083 120.721 120.570 0.113 0.000 2.208 158 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 158 I C 2.212 178.344 176.117 0.025 0.000 1.097 158 I CA 1.273 62.618 61.300 0.075 0.000 1.363 158 I CB -0.428 37.621 38.000 0.081 0.000 1.051 158 I HN 0.373 nan 8.210 nan 0.000 0.413 159 N N 0.832 119.526 118.700 -0.010 0.000 2.244 159 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 159 N C 1.833 177.282 175.510 -0.102 0.000 1.016 159 N CA 1.436 54.454 53.050 -0.052 0.000 0.866 159 N CB -0.036 38.411 38.487 -0.068 0.000 0.980 159 N HN 0.346 nan 8.380 nan 0.000 0.430 160 A N 0.565 123.289 122.820 -0.160 0.000 2.014 160 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 160 A C 2.000 179.548 177.584 -0.061 0.000 1.163 160 A CA 0.641 52.582 52.037 -0.160 0.000 0.652 160 A CB -0.232 18.638 19.000 -0.216 0.000 0.808 160 A HN 0.200 nan 8.150 nan 0.000 0.449 161 L N 0.186 121.399 121.223 -0.017 0.000 2.607 161 L HA 0.136 4.476 4.340 -0.000 0.000 0.228 161 L C 0.550 177.422 176.870 0.002 0.000 1.123 161 L CA 0.201 55.046 54.840 0.008 0.000 0.890 161 L CB -0.082 42.006 42.059 0.049 0.000 1.103 161 L HN 0.474 nan 8.230 nan 0.000 0.468 162 S N 0.000 115.696 115.700 -0.007 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 162 S CB 0.000 63.209 63.200 0.014 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517