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 3o2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA AADTQGRFLS NTELQAVDGR FKRAVASMEA ARALTNNAQS DATA SEQUENCE LIDGAAQAVY QKFPYTTTMQ GSQYASTPEG KAKCARDIGY YLRMITYCLV DATA SEQUENCE AGGTGPMDEY LIAGLSEINS TFDLSPSWYI EALKYIKANH XXGLTGQAAV DATA SEQUENCE XXXXXXXXXX EANAYIDYAI NALS 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 K N 3.677 124.024 120.400 -0.089 0.000 2.315 2 K HA 0.412 4.731 4.320 -0.002 0.000 0.291 2 K C -0.757 175.801 176.600 -0.070 0.000 1.074 2 K CA 0.394 56.640 56.287 -0.068 0.000 0.936 2 K CB 0.515 32.982 32.500 -0.054 0.000 1.049 2 K HN 0.688 nan 8.250 nan 0.000 0.471 3 T N 1.120 115.638 114.554 -0.061 0.000 2.887 3 T HA 0.409 4.758 4.350 -0.002 0.000 0.292 3 T C -2.245 172.421 174.700 -0.057 0.000 1.087 3 T CA -1.946 60.119 62.100 -0.057 0.000 1.009 3 T CB 1.664 70.499 68.868 -0.055 0.000 1.203 3 T HN 0.231 nan 8.240 nan 0.000 0.518 4 P HA 0.106 nan 4.420 nan 0.000 0.220 4 P C 1.456 178.699 177.300 -0.095 0.000 1.148 4 P CA 0.793 63.846 63.100 -0.079 0.000 0.803 4 P CB -0.069 31.572 31.700 -0.097 0.000 0.782 5 I N -0.822 119.687 120.570 -0.102 0.000 2.277 5 I HA -0.150 4.019 4.170 -0.002 0.000 0.243 5 I C 2.301 178.381 176.117 -0.061 0.000 1.094 5 I CA 1.919 63.161 61.300 -0.096 0.000 1.393 5 I CB -1.375 36.572 38.000 -0.089 0.000 1.078 5 I HN 0.053 nan 8.210 nan 0.000 0.417 6 T N -1.810 112.713 114.554 -0.052 0.000 2.915 6 T HA -0.189 4.160 4.350 -0.002 0.000 0.269 6 T C 1.671 176.345 174.700 -0.042 0.000 1.071 6 T CA 1.252 63.326 62.100 -0.044 0.000 1.132 6 T CB -0.307 68.535 68.868 -0.044 0.000 0.878 6 T HN 0.418 nan 8.240 nan 0.000 0.479 7 E N 1.257 121.430 120.200 -0.046 0.000 2.107 7 E HA 0.031 4.380 4.350 -0.002 0.000 0.191 7 E C 2.435 179.012 176.600 -0.038 0.000 0.982 7 E CA 0.771 57.147 56.400 -0.040 0.000 0.809 7 E CB -0.392 29.284 29.700 -0.040 0.000 0.756 7 E HN 0.631 nan 8.360 nan 0.000 0.459 8 A N 1.130 123.923 122.820 -0.045 0.000 1.902 8 A HA -0.145 4.175 4.320 -0.002 0.000 0.217 8 A C 2.135 179.700 177.584 -0.032 0.000 1.181 8 A CA 1.194 53.207 52.037 -0.040 0.000 0.623 8 A CB -0.563 18.405 19.000 -0.053 0.000 0.818 8 A HN 0.314 nan 8.150 nan 0.000 0.443 9 I N -0.325 120.224 120.570 -0.034 0.000 2.252 9 I HA -0.247 3.923 4.170 -0.002 0.000 0.245 9 I C 2.966 179.062 176.117 -0.034 0.000 1.102 9 I CA 0.947 62.228 61.300 -0.032 0.000 1.385 9 I CB -0.357 37.623 38.000 -0.032 0.000 1.064 9 I HN 0.359 nan 8.210 nan 0.000 0.414 10 A N 0.892 123.693 122.820 -0.033 0.000 1.908 10 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 10 A C 2.555 180.122 177.584 -0.028 0.000 1.181 10 A CA 1.943 53.961 52.037 -0.031 0.000 0.627 10 A CB -0.811 18.171 19.000 -0.030 0.000 0.818 10 A HN 0.433 nan 8.150 nan 0.000 0.445 11 A N -0.137 122.668 122.820 -0.025 0.000 1.877 11 A HA 0.142 4.461 4.320 -0.002 0.000 0.216 11 A C 2.534 180.107 177.584 -0.019 0.000 1.186 11 A CA 2.247 54.272 52.037 -0.020 0.000 0.620 11 A CB -1.100 17.890 19.000 -0.017 0.000 0.822 11 A HN 1.095 nan 8.150 nan 0.000 0.443 12 A N -0.399 122.408 122.820 -0.021 0.000 1.933 12 A HA -0.175 4.145 4.320 -0.002 0.000 0.218 12 A C 1.864 179.424 177.584 -0.040 0.000 1.175 12 A CA 2.152 54.176 52.037 -0.021 0.000 0.628 12 A CB -0.634 18.356 19.000 -0.016 0.000 0.814 12 A HN 0.516 nan 8.150 nan 0.000 0.444 13 D N -0.463 119.908 120.400 -0.048 0.000 2.144 13 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 13 D C 2.208 178.481 176.300 -0.045 0.000 0.978 13 D CA 2.075 56.040 54.000 -0.059 0.000 0.833 13 D CB -0.162 40.604 40.800 -0.056 0.000 0.961 13 D HN 0.498 nan 8.370 nan 0.000 0.470 14 T N -2.227 112.307 114.554 -0.033 0.000 2.915 14 T HA -0.125 4.224 4.350 -0.002 0.000 0.269 14 T C 1.681 176.368 174.700 -0.022 0.000 1.071 14 T CA 0.870 62.955 62.100 -0.026 0.000 1.132 14 T CB -0.329 68.527 68.868 -0.020 0.000 0.878 14 T HN 0.217 nan 8.240 nan 0.000 0.479 15 Q N 0.773 120.560 119.800 -0.021 0.000 2.360 15 Q HA 0.338 4.677 4.340 -0.002 0.000 0.202 15 Q C 1.507 177.496 176.000 -0.018 0.000 0.915 15 Q CA 0.112 55.907 55.803 -0.014 0.000 0.943 15 Q CB 0.126 28.861 28.738 -0.005 0.000 1.064 15 Q HN 0.718 nan 8.270 nan 0.000 0.511 16 G N 2.738 111.516 108.800 -0.036 0.000 2.283 16 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.280 16 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.280 16 G C -0.036 174.829 174.900 -0.057 0.000 1.029 16 G CA 0.857 45.925 45.100 -0.053 0.000 0.840 16 G HN 0.446 nan 8.290 nan 0.000 0.505 17 R N -1.872 118.599 120.500 -0.049 0.000 2.892 17 R HA 0.813 5.152 4.340 -0.002 0.000 0.265 17 R C -0.193 176.086 176.300 -0.035 0.000 1.025 17 R CA -1.269 54.831 56.100 -0.001 0.000 0.982 17 R CB 1.063 31.400 30.300 0.060 0.000 1.185 17 R HN -0.021 nan 8.270 nan 0.000 0.484 18 F N 0.797 120.745 119.950 -0.004 0.000 2.440 18 F HA 0.200 4.727 4.527 -0.000 0.000 0.323 18 F C 0.848 176.645 175.800 -0.005 0.000 1.192 18 F CA -0.342 57.655 58.000 -0.004 0.000 1.252 18 F CB 0.499 39.497 39.000 -0.002 0.000 1.214 18 F HN 0.198 nan 8.300 nan 0.000 0.578 19 L N 1.802 123.141 121.223 0.193 0.000 2.456 19 L HA 0.163 4.502 4.340 -0.002 0.000 0.272 19 L C 0.436 177.368 176.870 0.103 0.000 1.189 19 L CA 0.014 54.916 54.840 0.103 0.000 0.846 19 L CB 0.370 42.475 42.059 0.077 0.000 1.111 19 L HN 0.754 nan 8.230 nan 0.000 0.475 20 S N 0.614 116.350 115.700 0.060 0.000 2.806 20 S HA 0.307 4.776 4.470 -0.002 0.000 0.315 20 S C 0.534 175.149 174.600 0.025 0.000 1.127 20 S CA -0.774 57.452 58.200 0.043 0.000 0.918 20 S CB 1.305 64.527 63.200 0.036 0.000 1.240 20 S HN 0.561 nan 8.310 nan 0.000 0.552 21 N N 0.538 119.248 118.700 0.017 0.000 2.289 21 N HA -0.056 4.683 4.740 -0.002 0.000 0.184 21 N C 1.508 177.021 175.510 0.005 0.000 1.016 21 N CA 1.916 54.972 53.050 0.011 0.000 0.872 21 N CB -0.669 37.822 38.487 0.008 0.000 0.973 21 N HN 0.717 nan 8.380 nan 0.000 0.433 22 T N -0.133 114.425 114.554 0.005 0.000 2.720 22 T HA -0.123 4.226 4.350 -0.002 0.000 0.268 22 T C 1.451 176.146 174.700 -0.008 0.000 1.037 22 T CA 1.444 63.544 62.100 -0.000 0.000 1.144 22 T CB -0.269 68.600 68.868 0.002 0.000 0.864 22 T HN 0.303 nan 8.240 nan 0.000 0.444 23 E N 0.827 121.024 120.200 -0.006 0.000 2.158 23 E HA 0.155 4.504 4.350 -0.002 0.000 0.191 23 E C 2.178 178.760 176.600 -0.029 0.000 0.982 23 E CA 0.328 56.718 56.400 -0.018 0.000 0.823 23 E CB -0.422 29.272 29.700 -0.010 0.000 0.766 23 E HN 0.390 nan 8.360 nan 0.000 0.468 24 L N 0.512 121.727 121.223 -0.014 0.000 2.141 24 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 24 L C 2.264 179.118 176.870 -0.026 0.000 1.094 24 L CA 1.219 56.050 54.840 -0.014 0.000 0.763 24 L CB -0.424 41.643 42.059 0.012 0.000 0.908 24 L HN 0.191 nan 8.230 nan 0.000 0.437 25 Q N -0.125 119.664 119.800 -0.018 0.000 2.167 25 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 25 Q C 2.463 178.438 176.000 -0.042 0.000 0.970 25 Q CA 1.453 57.246 55.803 -0.018 0.000 0.855 25 Q CB -0.189 28.544 28.738 -0.009 0.000 0.911 25 Q HN 0.553 nan 8.270 nan 0.000 0.438 26 A N 0.286 123.073 122.820 -0.055 0.000 1.902 26 A HA -0.136 4.184 4.320 -0.002 0.000 0.217 26 A C 2.297 179.800 177.584 -0.136 0.000 1.181 26 A CA 1.304 53.296 52.037 -0.075 0.000 0.623 26 A CB -0.645 18.315 19.000 -0.066 0.000 0.818 26 A HN 0.213 nan 8.150 nan 0.000 0.443 27 V N 0.481 120.283 119.914 -0.187 0.000 2.407 27 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 27 V C 2.286 178.101 176.094 -0.465 0.000 1.055 27 V CA 2.423 64.491 62.300 -0.388 0.000 1.049 27 V CB -0.816 30.772 31.823 -0.393 0.000 0.662 27 V HN 0.716 nan 8.190 nan 0.000 0.455 28 D N 0.523 120.815 120.400 -0.180 0.000 2.117 28 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 28 D C 2.214 178.512 176.300 -0.005 0.000 0.987 28 D CA 1.430 55.425 54.000 -0.009 0.000 0.829 28 D CB -0.377 40.452 40.800 0.049 0.000 0.961 28 D HN 0.337 nan 8.370 nan 0.000 0.460 29 G N 0.134 108.907 108.800 -0.045 0.000 2.440 29 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.218 29 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.218 29 G C 1.785 176.671 174.900 -0.023 0.000 1.154 29 G CA 1.109 46.196 45.100 -0.022 0.000 0.767 29 G HN 0.262 nan 8.290 nan 0.000 0.552 30 R N 0.014 120.456 120.500 -0.097 0.000 2.075 30 R HA 0.033 4.372 4.340 -0.002 0.000 0.232 30 R C 2.093 178.408 176.300 0.025 0.000 1.126 30 R CA 1.195 57.239 56.100 -0.092 0.000 0.963 30 R CB -0.989 29.180 30.300 -0.219 0.000 0.858 30 R HN 0.283 nan 8.270 nan 0.000 0.435 31 F N 1.168 121.123 119.950 0.008 0.000 2.186 31 F HA 0.051 4.577 4.527 -0.002 0.000 0.299 31 F C 1.968 177.773 175.800 0.008 0.000 1.090 31 F CA 1.173 59.178 58.000 0.008 0.000 1.307 31 F CB -0.454 38.550 39.000 0.006 0.000 1.019 31 F HN 0.086 nan 8.300 nan 0.000 0.489 32 K N -0.394 120.123 120.400 0.196 0.000 2.103 32 K HA -0.142 4.177 4.320 -0.002 0.000 0.204 32 K C 2.175 178.824 176.600 0.081 0.000 1.052 32 K CA 0.930 57.284 56.287 0.112 0.000 0.945 32 K CB -0.135 32.412 32.500 0.078 0.000 0.722 32 K HN -0.044 nan 8.250 nan 0.000 0.443 33 R N 1.153 121.697 120.500 0.073 0.000 2.189 33 R HA 0.024 4.363 4.340 -0.002 0.000 0.218 33 R C 1.800 178.142 176.300 0.069 0.000 1.074 33 R CA 1.091 57.225 56.100 0.057 0.000 0.991 33 R CB -0.362 29.964 30.300 0.042 0.000 0.883 33 R HN 0.173 nan 8.270 nan 0.000 0.457 34 A N -0.150 122.727 122.820 0.095 0.000 1.986 34 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 34 A C 2.141 179.764 177.584 0.067 0.000 1.171 34 A CA 1.731 53.825 52.037 0.095 0.000 0.640 34 A CB -0.631 18.450 19.000 0.136 0.000 0.811 34 A HN 0.184 nan 8.150 nan 0.000 0.451 35 V N -0.312 119.636 119.914 0.057 0.000 2.255 35 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 35 V C 3.058 179.172 176.094 0.034 0.000 1.051 35 V CA 2.159 64.483 62.300 0.039 0.000 1.018 35 V CB -1.256 30.587 31.823 0.033 0.000 0.641 35 V HN 0.634 nan 8.190 nan 0.000 0.445 36 A N -0.535 122.306 122.820 0.035 0.000 1.898 36 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 36 A C 2.469 180.074 177.584 0.035 0.000 1.181 36 A CA 2.088 54.142 52.037 0.028 0.000 0.620 36 A CB -0.675 18.340 19.000 0.025 0.000 0.819 36 A HN 0.515 nan 8.150 nan 0.000 0.442 37 S N -0.152 115.580 115.700 0.053 0.000 2.356 37 S HA -0.163 4.306 4.470 -0.002 0.000 0.223 37 S C 2.021 176.652 174.600 0.051 0.000 1.032 37 S CA 1.737 59.979 58.200 0.070 0.000 1.005 37 S CB -0.340 62.915 63.200 0.092 0.000 0.867 37 S HN 0.472 nan 8.310 nan 0.000 0.449 38 M N 1.329 120.956 119.600 0.045 0.000 2.159 38 M HA -0.040 4.439 4.480 -0.002 0.000 0.263 38 M C 2.208 178.524 176.300 0.026 0.000 1.063 38 M CA 1.200 56.522 55.300 0.036 0.000 1.110 38 M CB -1.308 31.312 32.600 0.034 0.000 1.374 38 M HN 0.439 nan 8.290 nan 0.000 0.411 39 E N 0.240 120.453 120.200 0.022 0.000 2.077 39 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 39 E C 1.965 178.567 176.600 0.004 0.000 0.989 39 E CA 1.425 57.833 56.400 0.013 0.000 0.800 39 E CB 0.135 29.841 29.700 0.010 0.000 0.746 39 E HN 0.432 nan 8.360 nan 0.000 0.452 40 A N 1.247 124.067 122.820 0.000 0.000 1.873 40 A HA -0.063 4.256 4.320 -0.002 0.000 0.215 40 A C 2.415 179.997 177.584 -0.003 0.000 1.186 40 A CA 1.765 53.788 52.037 -0.022 0.000 0.616 40 A CB -0.795 18.192 19.000 -0.021 0.000 0.823 40 A HN 0.410 nan 8.150 nan 0.000 0.442 41 A N 0.098 122.929 122.820 0.018 0.000 1.883 41 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 41 A C 2.248 179.846 177.584 0.024 0.000 1.186 41 A CA 1.675 53.726 52.037 0.024 0.000 0.624 41 A CB -0.508 18.513 19.000 0.035 0.000 0.822 41 A HN 0.579 nan 8.150 nan 0.000 0.444 42 R N -0.488 120.026 120.500 0.023 0.000 2.081 42 R HA -0.048 4.292 4.340 -0.002 0.000 0.235 42 R C 2.497 178.810 176.300 0.022 0.000 1.131 42 R CA 1.202 57.316 56.100 0.024 0.000 0.960 42 R CB -0.518 29.795 30.300 0.021 0.000 0.856 42 R HN 0.506 nan 8.270 nan 0.000 0.436 43 A N 1.560 124.390 122.820 0.017 0.000 1.877 43 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 43 A C 2.230 179.832 177.584 0.030 0.000 1.186 43 A CA 1.148 53.197 52.037 0.021 0.000 0.620 43 A CB -0.594 18.413 19.000 0.011 0.000 0.822 43 A HN 0.163 nan 8.150 nan 0.000 0.443 44 L N -0.673 120.565 121.223 0.026 0.000 2.083 44 L HA -0.164 4.176 4.340 -0.002 0.000 0.209 44 L C 2.738 179.631 176.870 0.038 0.000 1.083 44 L CA 1.717 56.582 54.840 0.041 0.000 0.752 44 L CB -0.933 41.148 42.059 0.037 0.000 0.899 44 L HN 0.357 nan 8.230 nan 0.000 0.433 45 T N -0.760 113.811 114.554 0.029 0.000 2.737 45 T HA -0.134 4.215 4.350 -0.002 0.000 0.265 45 T C 1.631 176.350 174.700 0.031 0.000 1.038 45 T CA 1.538 63.654 62.100 0.027 0.000 1.144 45 T CB -0.361 68.523 68.868 0.028 0.000 0.866 45 T HN 0.414 nan 8.240 nan 0.000 0.434 46 N N 1.183 119.901 118.700 0.031 0.000 2.223 46 N HA -0.059 4.680 4.740 -0.002 0.000 0.185 46 N C 1.061 176.592 175.510 0.034 0.000 1.016 46 N CA 0.973 54.041 53.050 0.030 0.000 0.863 46 N CB -0.102 38.402 38.487 0.028 0.000 0.983 46 N HN 0.441 nan 8.380 nan 0.000 0.429 47 N N -0.316 118.409 118.700 0.041 0.000 2.238 47 N HA 0.239 4.978 4.740 -0.002 0.000 0.222 47 N C 0.977 176.520 175.510 0.056 0.000 1.133 47 N CA -0.264 52.815 53.050 0.049 0.000 0.854 47 N CB 0.616 39.138 38.487 0.058 0.000 1.041 47 N HN 0.143 nan 8.380 nan 0.000 0.510 48 A N 0.838 123.687 122.820 0.048 0.000 1.892 48 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 48 A C 2.207 179.820 177.584 0.048 0.000 1.188 48 A CA 1.573 53.640 52.037 0.050 0.000 0.631 48 A CB -0.452 18.570 19.000 0.037 0.000 0.822 48 A HN 0.231 nan 8.150 nan 0.000 0.447 49 Q N 0.539 120.362 119.800 0.038 0.000 2.050 49 Q HA -0.154 4.186 4.340 -0.002 0.000 0.202 49 Q C 2.361 178.381 176.000 0.034 0.000 0.980 49 Q CA 2.640 58.462 55.803 0.031 0.000 0.840 49 Q CB -0.474 28.279 28.738 0.024 0.000 0.898 49 Q HN 0.791 nan 8.270 nan 0.000 0.424 50 S N -0.703 115.025 115.700 0.047 0.000 2.383 50 S HA -0.116 4.353 4.470 -0.002 0.000 0.227 50 S C 1.982 176.637 174.600 0.093 0.000 1.026 50 S CA 1.110 59.345 58.200 0.058 0.000 0.981 50 S CB -0.581 62.658 63.200 0.064 0.000 0.818 50 S HN 0.423 nan 8.310 nan 0.000 0.472 51 L N 0.612 121.904 121.223 0.114 0.000 2.056 51 L HA 0.005 4.344 4.340 -0.002 0.000 0.207 51 L C 2.620 179.560 176.870 0.117 0.000 1.078 51 L CA 1.295 56.243 54.840 0.181 0.000 0.749 51 L CB -0.536 41.618 42.059 0.158 0.000 0.901 51 L HN 0.317 nan 8.230 nan 0.000 0.433 52 I N -0.350 120.253 120.570 0.055 0.000 2.202 52 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 52 I C 2.082 178.159 176.117 -0.068 0.000 1.091 52 I CA 1.145 62.447 61.300 0.003 0.000 1.368 52 I CB -0.359 37.648 38.000 0.012 0.000 1.058 52 I HN 0.240 nan 8.210 nan 0.000 0.410 53 D N 0.964 121.334 120.400 -0.050 0.000 2.097 53 D HA -0.137 4.502 4.640 -0.002 0.000 0.195 53 D C 2.209 178.405 176.300 -0.173 0.000 0.989 53 D CA 1.642 55.595 54.000 -0.078 0.000 0.827 53 D CB -0.641 40.140 40.800 -0.032 0.000 0.966 53 D HN 0.381 nan 8.370 nan 0.000 0.456 54 G N 0.614 109.299 108.800 -0.191 0.000 2.402 54 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.216 54 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.216 54 G C 1.705 175.928 174.900 -1.128 0.000 1.162 54 G CA 1.164 45.982 45.100 -0.470 0.000 0.777 54 G HN 0.395 nan 8.290 nan 0.000 0.539 55 A N 1.220 123.533 122.820 -0.846 0.000 1.902 55 A HA 0.275 4.594 4.320 -0.002 0.000 0.217 55 A C 2.819 180.084 177.584 -0.532 0.000 1.181 55 A CA 2.214 53.842 52.037 -0.681 0.000 0.623 55 A CB -0.797 18.108 19.000 -0.157 0.000 0.818 55 A HN 0.758 nan 8.150 nan 0.000 0.443 56 A N -1.133 121.413 122.820 -0.456 0.000 1.902 56 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 56 A C 2.106 179.185 177.584 -0.843 0.000 1.181 56 A CA 1.736 53.405 52.037 -0.614 0.000 0.623 56 A CB -0.478 18.284 19.000 -0.397 0.000 0.818 56 A HN 0.472 nan 8.150 nan 0.000 0.443 57 Q N -0.517 118.995 119.800 -0.480 0.000 2.167 57 Q HA -0.064 4.275 4.340 -0.002 0.000 0.202 57 Q C 2.372 178.195 176.000 -0.295 0.000 0.970 57 Q CA 1.479 57.123 55.803 -0.265 0.000 0.855 57 Q CB -0.803 27.850 28.738 -0.143 0.000 0.911 57 Q HN 0.668 nan 8.270 nan 0.000 0.438 58 A N 0.288 122.861 122.820 -0.411 0.000 1.933 58 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 58 A C 2.415 179.869 177.584 -0.216 0.000 1.175 58 A CA 1.521 53.398 52.037 -0.267 0.000 0.628 58 A CB -0.549 18.293 19.000 -0.264 0.000 0.814 58 A HN 0.212 nan 8.150 nan 0.000 0.444 59 V N -1.255 118.466 119.914 -0.322 0.000 2.307 59 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 59 V C 2.373 178.385 176.094 -0.137 0.000 1.045 59 V CA 1.753 63.929 62.300 -0.207 0.000 1.024 59 V CB -1.159 30.436 31.823 -0.380 0.000 0.651 59 V HN 0.638 nan 8.190 nan 0.000 0.449 60 Y N 0.862 121.069 120.300 -0.155 0.000 2.333 60 Y HA -0.181 4.368 4.550 -0.002 0.000 0.290 60 Y C 2.597 178.413 175.900 -0.139 0.000 1.144 60 Y CA 0.915 58.911 58.100 -0.172 0.000 1.228 60 Y CB -0.909 37.447 38.460 -0.174 0.000 0.985 60 Y HN 0.373 nan 8.280 nan 0.000 0.542 61 Q N -0.453 119.343 119.800 -0.007 0.000 2.137 61 Q HA -0.139 4.200 4.340 -0.002 0.000 0.198 61 Q C 2.137 178.064 176.000 -0.122 0.000 0.960 61 Q CA 1.159 56.932 55.803 -0.049 0.000 0.847 61 Q CB -0.050 28.654 28.738 -0.057 0.000 0.915 61 Q HN 0.169 nan 8.270 nan 0.000 0.448 62 K N 0.403 120.668 120.400 -0.225 0.000 2.103 62 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 62 K C -0.270 175.943 176.600 -0.645 0.000 1.052 62 K CA 0.950 56.940 56.287 -0.494 0.000 0.945 62 K CB 0.269 32.331 32.500 -0.730 0.000 0.722 62 K HN -0.008 nan 8.250 nan 0.000 0.443 63 F N 0.426 120.360 119.950 -0.028 0.000 2.449 63 F HA 0.357 4.884 4.527 -0.001 0.000 0.344 63 F C -2.034 173.638 175.800 -0.213 0.000 1.180 63 F CA -2.596 55.355 58.000 -0.081 0.000 1.209 63 F CB 1.609 40.478 39.000 -0.218 0.000 1.440 63 F HN -0.050 nan 8.300 nan 0.000 0.526 64 P HA -0.209 nan 4.420 nan 0.000 0.220 64 P C 1.543 178.819 177.300 -0.040 0.000 1.148 64 P CA 1.360 64.461 63.100 0.001 0.000 0.803 64 P CB -0.241 31.480 31.700 0.034 0.000 0.782 65 Y N -0.725 119.585 120.300 0.017 0.000 2.680 65 Y HA -0.054 4.495 4.550 -0.002 0.000 0.303 65 Y C 1.539 177.341 175.900 -0.163 0.000 1.166 65 Y CA 1.149 59.210 58.100 -0.066 0.000 1.344 65 Y CB -1.987 36.456 38.460 -0.029 0.000 1.002 65 Y HN -0.055 nan 8.280 nan 0.000 0.537 66 T N -3.632 110.556 114.554 -0.610 0.000 3.081 66 T HA -0.036 4.313 4.350 -0.002 0.000 0.255 66 T C 1.447 175.937 174.700 -0.351 0.000 1.113 66 T CA 0.783 62.549 62.100 -0.556 0.000 1.082 66 T CB -0.537 67.897 68.868 -0.723 0.000 0.939 66 T HN 0.553 nan 8.240 nan 0.000 0.506 67 T N -0.858 113.508 114.554 -0.313 0.000 3.040 67 T HA 0.140 4.489 4.350 -0.002 0.000 0.250 67 T C 1.746 176.321 174.700 -0.209 0.000 1.058 67 T CA 0.680 62.581 62.100 -0.331 0.000 0.988 67 T CB -0.018 68.632 68.868 -0.363 0.000 0.993 67 T HN 0.510 nan 8.240 nan 0.000 0.519 68 T N -1.343 113.114 114.554 -0.162 0.000 2.980 68 T HA 0.448 4.797 4.350 -0.002 0.000 0.252 68 T C 0.641 175.280 174.700 -0.102 0.000 0.962 68 T CA -0.477 61.557 62.100 -0.109 0.000 0.932 68 T CB -0.328 68.495 68.868 -0.074 0.000 1.188 68 T HN 0.231 nan 8.240 nan 0.000 0.500 69 M N 2.950 122.445 119.600 -0.175 0.000 2.239 69 M HA 0.242 4.721 4.480 -0.002 0.000 0.348 69 M C -0.099 176.152 176.300 -0.082 0.000 1.239 69 M CA -0.158 55.005 55.300 -0.228 0.000 1.114 69 M CB 0.529 32.773 32.600 -0.593 0.000 1.641 69 M HN 0.116 nan 8.290 nan 0.000 0.453 70 Q N 2.078 121.892 119.800 0.024 0.000 2.314 70 Q HA 0.592 4.931 4.340 -0.002 0.000 0.258 70 Q C 0.130 176.297 176.000 0.277 0.000 0.954 70 Q CA 0.154 56.029 55.803 0.119 0.000 0.890 70 Q CB 1.303 30.086 28.738 0.075 0.000 1.210 70 Q HN 0.943 nan 8.270 nan 0.000 0.410 71 G N 0.173 109.131 108.800 0.264 0.000 2.306 71 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.340 71 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.340 71 G C 0.221 175.213 174.900 0.153 0.000 1.630 71 G CA -0.163 45.080 45.100 0.238 0.000 0.937 71 G HN 0.473 nan 8.290 nan 0.000 0.693 72 S N 0.136 115.880 115.700 0.073 0.000 2.547 72 S HA -0.109 4.360 4.470 -0.002 0.000 0.235 72 S C 1.694 176.302 174.600 0.013 0.000 0.980 72 S CA 1.655 59.885 58.200 0.049 0.000 0.941 72 S CB 0.074 63.309 63.200 0.058 0.000 0.763 72 S HN 1.060 nan 8.310 nan 0.000 0.532 73 Q N -0.293 119.454 119.800 -0.088 0.000 2.319 73 Q HA 0.197 4.536 4.340 -0.002 0.000 0.202 73 Q C -0.661 175.219 176.000 -0.199 0.000 0.896 73 Q CA -0.128 55.607 55.803 -0.114 0.000 0.942 73 Q CB -0.444 28.215 28.738 -0.133 0.000 1.083 73 Q HN 0.615 nan 8.270 nan 0.000 0.510 74 Y N -0.087 120.260 120.300 0.078 0.000 2.568 74 Y HA 0.607 5.156 4.550 -0.001 0.000 0.327 74 Y C 0.983 176.808 175.900 -0.125 0.000 1.163 74 Y CA -0.937 57.120 58.100 -0.073 0.000 1.219 74 Y CB 1.044 39.481 38.460 -0.038 0.000 1.308 74 Y HN 0.004 nan 8.280 nan 0.000 0.503 75 A N -0.250 122.536 122.820 -0.057 0.000 2.411 75 A HA 0.129 4.448 4.320 -0.002 0.000 0.251 75 A C 1.161 178.631 177.584 -0.189 0.000 1.317 75 A CA 0.395 52.344 52.037 -0.146 0.000 0.904 75 A CB -1.218 17.662 19.000 -0.200 0.000 0.993 75 A HN 0.659 nan 8.150 nan 0.000 0.504 76 S N -0.388 115.257 115.700 -0.091 0.000 2.607 76 S HA 0.097 4.566 4.470 -0.002 0.000 0.224 76 S C 0.744 175.300 174.600 -0.073 0.000 0.969 76 S CA 0.541 58.684 58.200 -0.096 0.000 0.927 76 S CB -0.715 62.462 63.200 -0.039 0.000 0.772 76 S HN 0.823 nan 8.310 nan 0.000 0.533 77 T N -2.956 111.560 114.554 -0.063 0.000 2.916 77 T HA 0.536 4.885 4.350 -0.002 0.000 0.305 77 T C -2.764 171.904 174.700 -0.053 0.000 1.119 77 T CA -1.826 60.246 62.100 -0.046 0.000 1.008 77 T CB 1.818 70.676 68.868 -0.015 0.000 1.129 77 T HN -0.262 nan 8.240 nan 0.000 0.480 78 P HA -0.232 nan 4.420 nan 0.000 0.222 78 P C 1.144 178.424 177.300 -0.034 0.000 1.157 78 P CA 1.574 64.648 63.100 -0.043 0.000 0.905 78 P CB 0.099 31.781 31.700 -0.031 0.000 0.792 79 E N -0.980 119.206 120.200 -0.024 0.000 2.058 79 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 79 E C 2.358 178.946 176.600 -0.020 0.000 0.997 79 E CA 1.670 58.059 56.400 -0.017 0.000 0.801 79 E CB -1.473 28.223 29.700 -0.007 0.000 0.746 79 E HN 0.285 nan 8.360 nan 0.000 0.450 80 G N 0.885 109.672 108.800 -0.021 0.000 2.422 80 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 80 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 80 G C 1.348 176.232 174.900 -0.028 0.000 1.146 80 G CA 0.763 45.850 45.100 -0.021 0.000 0.769 80 G HN 0.171 nan 8.290 nan 0.000 0.547 81 K N 0.520 120.892 120.400 -0.046 0.000 2.148 81 K HA 0.100 4.419 4.320 -0.002 0.000 0.204 81 K C 2.892 179.492 176.600 -0.000 0.000 1.050 81 K CA 0.870 57.143 56.287 -0.024 0.000 0.942 81 K CB -0.129 32.327 32.500 -0.073 0.000 0.724 81 K HN 0.275 nan 8.250 nan 0.000 0.446 82 A N 1.839 124.647 122.820 -0.019 0.000 1.897 82 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 82 A C 1.887 179.446 177.584 -0.042 0.000 1.181 82 A CA 1.212 53.233 52.037 -0.027 0.000 0.620 82 A CB -0.119 18.864 19.000 -0.028 0.000 0.821 82 A HN 0.046 nan 8.150 nan 0.000 0.443 83 K N -0.422 119.956 120.400 -0.036 0.000 2.057 83 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 83 K C 2.148 178.728 176.600 -0.034 0.000 1.049 83 K CA 1.300 57.559 56.287 -0.048 0.000 0.931 83 K CB -1.190 31.295 32.500 -0.026 0.000 0.714 83 K HN 0.567 nan 8.250 nan 0.000 0.440 84 C N 1.076 120.374 119.300 -0.003 0.000 2.436 84 C HA -0.078 4.381 4.460 -0.002 0.000 0.277 84 C C 2.872 177.849 174.990 -0.021 0.000 1.241 84 C CA 1.296 60.316 59.018 0.004 0.000 1.721 84 C CB -0.954 26.795 27.740 0.015 0.000 2.043 84 C HN 0.546 nan 8.230 nan 0.000 0.472 85 A N 0.294 123.096 122.820 -0.030 0.000 1.902 85 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 85 A C 2.377 179.910 177.584 -0.084 0.000 1.181 85 A CA 1.825 53.834 52.037 -0.048 0.000 0.623 85 A CB -0.817 18.164 19.000 -0.031 0.000 0.818 85 A HN 0.749 nan 8.150 nan 0.000 0.443 86 R N -0.263 120.150 120.500 -0.146 0.000 2.080 86 R HA -0.203 4.136 4.340 -0.002 0.000 0.236 86 R C 1.534 177.532 176.300 -0.503 0.000 1.137 86 R CA 2.119 58.019 56.100 -0.334 0.000 0.943 86 R CB -0.494 29.578 30.300 -0.380 0.000 0.846 86 R HN 0.447 nan 8.270 nan 0.000 0.431 87 D N 0.489 120.725 120.400 -0.273 0.000 2.104 87 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 87 D C 1.949 178.403 176.300 0.256 0.000 0.994 87 D CA 1.500 55.495 54.000 -0.009 0.000 0.830 87 D CB -0.260 40.744 40.800 0.339 0.000 0.959 87 D HN 0.337 nan 8.370 nan 0.000 0.452 88 I N 0.697 121.391 120.570 0.206 0.000 2.264 88 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 88 I C 2.479 178.716 176.117 0.200 0.000 1.111 88 I CA 1.336 62.769 61.300 0.221 0.000 1.382 88 I CB -0.453 37.581 38.000 0.056 0.000 1.060 88 I HN 0.035 nan 8.210 nan 0.000 0.418 89 G N -0.043 108.811 108.800 0.089 0.000 2.432 89 G HA2 -0.243 3.717 3.960 -0.002 0.000 0.219 89 G HA3 -0.243 3.717 3.960 -0.002 0.000 0.219 89 G C 1.473 176.495 174.900 0.203 0.000 1.135 89 G CA 0.456 45.613 45.100 0.096 0.000 0.767 89 G HN 0.220 nan 8.290 nan 0.000 0.550 90 Y N -0.047 120.291 120.300 0.064 0.000 2.145 90 Y HA -0.043 4.506 4.550 -0.001 0.000 0.286 90 Y C 2.595 178.470 175.900 -0.040 0.000 1.145 90 Y CA 0.161 58.249 58.100 -0.019 0.000 1.148 90 Y CB -1.172 37.257 38.460 -0.052 0.000 0.981 90 Y HN 0.273 nan 8.280 nan 0.000 0.507 91 Y N -0.863 119.551 120.300 0.189 0.000 2.128 91 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 91 Y C 2.506 178.450 175.900 0.074 0.000 1.154 91 Y CA 1.413 59.587 58.100 0.123 0.000 1.149 91 Y CB -0.847 37.699 38.460 0.144 0.000 0.976 91 Y HN 0.060 nan 8.280 nan 0.000 0.505 92 L N 0.406 121.765 121.223 0.227 0.000 2.046 92 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 92 L C 2.480 179.343 176.870 -0.012 0.000 1.077 92 L CA 1.737 56.648 54.840 0.117 0.000 0.747 92 L CB -0.643 41.478 42.059 0.104 0.000 0.896 92 L HN 0.092 nan 8.230 nan 0.000 0.432 93 R N -1.463 118.989 120.500 -0.081 0.000 2.081 93 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 93 R C 2.162 178.100 176.300 -0.604 0.000 1.131 93 R CA 1.712 57.600 56.100 -0.353 0.000 0.960 93 R CB -0.135 29.977 30.300 -0.315 0.000 0.856 93 R HN 0.274 nan 8.270 nan 0.000 0.436 94 M N 0.296 119.711 119.600 -0.308 0.000 2.108 94 M HA -0.157 4.322 4.480 -0.002 0.000 0.261 94 M C 2.265 178.519 176.300 -0.077 0.000 1.066 94 M CA 1.524 56.736 55.300 -0.147 0.000 1.107 94 M CB -0.704 31.881 32.600 -0.026 0.000 1.356 94 M HN 0.232 nan 8.290 nan 0.000 0.406 95 I N 0.209 120.763 120.570 -0.026 0.000 2.226 95 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 95 I C 2.528 178.612 176.117 -0.055 0.000 1.100 95 I CA 1.900 63.210 61.300 0.016 0.000 1.374 95 I CB -0.720 37.348 38.000 0.112 0.000 1.057 95 I HN 0.414 nan 8.210 nan 0.000 0.413 96 T N -1.524 112.980 114.554 -0.084 0.000 2.867 96 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 96 T C 1.881 176.601 174.700 0.033 0.000 1.057 96 T CA 1.058 63.130 62.100 -0.047 0.000 1.136 96 T CB -0.549 68.283 68.868 -0.060 0.000 0.874 96 T HN 0.185 nan 8.240 nan 0.000 0.466 97 Y N 1.117 121.388 120.300 -0.049 0.000 2.200 97 Y HA 0.066 4.616 4.550 -0.001 0.000 0.290 97 Y C 3.190 178.997 175.900 -0.155 0.000 1.137 97 Y CA -0.798 57.267 58.100 -0.058 0.000 1.163 97 Y CB -1.406 37.054 38.460 0.000 0.000 0.988 97 Y HN 0.348 nan 8.280 nan 0.000 0.518 98 C N -0.270 118.957 119.300 -0.122 0.000 2.429 98 C HA -0.154 4.305 4.460 -0.002 0.000 0.277 98 C C 2.885 177.538 174.990 -0.563 0.000 1.262 98 C CA 0.677 59.392 59.018 -0.505 0.000 1.733 98 C CB -1.451 25.690 27.740 -0.999 0.000 2.010 98 C HN 0.475 nan 8.230 nan 0.000 0.483 99 L N 0.120 121.128 121.223 -0.359 0.000 2.056 99 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 99 L C 2.569 179.422 176.870 -0.028 0.000 1.078 99 L CA 1.137 55.911 54.840 -0.110 0.000 0.749 99 L CB -0.621 41.441 42.059 0.006 0.000 0.901 99 L HN 0.190 nan 8.230 nan 0.000 0.433 100 V N -0.077 119.831 119.914 -0.009 0.000 2.358 100 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 100 V C 2.567 178.666 176.094 0.007 0.000 1.047 100 V CA 1.817 64.132 62.300 0.025 0.000 1.035 100 V CB -0.686 31.174 31.823 0.062 0.000 0.658 100 V HN 0.475 nan 8.190 nan 0.000 0.452 101 A N -0.737 122.064 122.820 -0.030 0.000 2.123 101 A HA 0.342 4.661 4.320 -0.002 0.000 0.214 101 A C 1.997 179.561 177.584 -0.033 0.000 1.152 101 A CA 1.099 53.112 52.037 -0.040 0.000 0.728 101 A CB -0.460 18.498 19.000 -0.071 0.000 0.814 101 A HN 1.256 nan 8.150 nan 0.000 0.464 102 G N -2.308 106.473 108.800 -0.033 0.000 2.147 102 G HA2 0.193 4.152 3.960 -0.002 0.000 0.244 102 G HA3 0.193 4.152 3.960 -0.002 0.000 0.244 102 G C 0.585 175.511 174.900 0.044 0.000 1.005 102 G CA 0.484 45.601 45.100 0.030 0.000 0.713 102 G HN 1.805 nan 8.290 nan 0.000 0.515 103 G N -2.520 106.256 108.800 -0.041 0.000 2.608 103 G HA2 0.712 4.671 3.960 -0.002 0.000 0.291 103 G HA3 0.712 4.671 3.960 -0.002 0.000 0.291 103 G C 0.632 175.447 174.900 -0.142 0.000 1.425 103 G CA 0.815 45.907 45.100 -0.014 0.000 0.787 103 G HN 1.190 nan 8.290 nan 0.000 0.484 104 T N -2.207 112.287 114.554 -0.101 0.000 3.088 104 T HA 0.168 4.517 4.350 -0.002 0.000 0.259 104 T C 2.380 177.008 174.700 -0.120 0.000 1.122 104 T CA 1.645 63.629 62.100 -0.194 0.000 1.095 104 T CB -0.104 68.490 68.868 -0.456 0.000 0.930 104 T HN 1.163 nan 8.240 nan 0.000 0.508 105 G N 3.109 111.838 108.800 -0.120 0.000 2.649 105 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 105 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 105 G C -0.507 174.265 174.900 -0.213 0.000 1.189 105 G CA 1.192 46.209 45.100 -0.138 0.000 0.777 105 G HN 0.466 nan 8.290 nan 0.000 0.602 106 P HA -0.141 nan 4.420 nan 0.000 0.215 106 P C 2.085 179.273 177.300 -0.188 0.000 1.157 106 P CA 1.482 64.417 63.100 -0.275 0.000 0.874 106 P CB -0.192 31.521 31.700 0.022 0.000 0.790 107 M N -0.830 118.750 119.600 -0.034 0.000 2.175 107 M HA -0.151 4.328 4.480 -0.002 0.000 0.264 107 M C 1.213 177.529 176.300 0.025 0.000 1.063 107 M CA 1.849 57.173 55.300 0.041 0.000 1.119 107 M CB -0.423 32.259 32.600 0.137 0.000 1.377 107 M HN -0.184 nan 8.290 nan 0.000 0.415 108 D N 0.246 120.659 120.400 0.021 0.000 2.117 108 D HA -0.216 4.423 4.640 -0.002 0.000 0.197 108 D C 1.770 178.031 176.300 -0.065 0.000 0.987 108 D CA 1.562 55.578 54.000 0.026 0.000 0.829 108 D CB -0.276 40.542 40.800 0.029 0.000 0.961 108 D HN 0.592 nan 8.370 nan 0.000 0.460 109 E N -0.741 119.341 120.200 -0.197 0.000 2.060 109 E HA -0.129 4.220 4.350 -0.002 0.000 0.189 109 E C 1.570 178.088 176.600 -0.136 0.000 0.974 109 E CA 0.548 56.797 56.400 -0.252 0.000 0.808 109 E CB 0.071 29.478 29.700 -0.488 0.000 0.768 109 E HN 0.236 nan 8.360 nan 0.000 0.453 110 Y N -0.314 119.964 120.300 -0.036 0.000 2.517 110 Y HA 0.158 4.707 4.550 -0.002 0.000 0.281 110 Y C 1.776 177.614 175.900 -0.103 0.000 1.125 110 Y CA 0.286 58.345 58.100 -0.068 0.000 1.283 110 Y CB 0.097 38.519 38.460 -0.064 0.000 1.042 110 Y HN 0.121 nan 8.280 nan 0.000 0.547 111 L N -1.959 119.282 121.223 0.030 0.000 2.678 111 L HA 0.222 4.562 4.340 -0.002 0.000 0.211 111 L C 1.686 178.519 176.870 -0.062 0.000 1.043 111 L CA 0.428 55.226 54.840 -0.070 0.000 0.881 111 L CB -0.049 41.900 42.059 -0.183 0.000 1.361 111 L HN -0.091 nan 8.230 nan 0.000 0.484 112 I N 1.226 121.779 120.570 -0.027 0.000 2.353 112 I HA -0.054 4.115 4.170 -0.002 0.000 0.248 112 I C 1.255 177.364 176.117 -0.012 0.000 1.119 112 I CA 0.501 61.791 61.300 -0.016 0.000 1.417 112 I CB -0.267 37.736 38.000 0.005 0.000 1.078 112 I HN 0.226 nan 8.210 nan 0.000 0.421 113 A N 1.195 124.011 122.820 -0.007 0.000 2.515 113 A HA 0.359 4.678 4.320 -0.002 0.000 0.263 113 A C 1.361 178.946 177.584 0.002 0.000 1.096 113 A CA 0.748 52.783 52.037 -0.003 0.000 0.769 113 A CB -0.721 18.276 19.000 -0.004 0.000 1.040 113 A HN 0.737 nan 8.150 nan 0.000 0.505 114 G N 1.503 110.305 108.800 0.005 0.000 2.199 114 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.254 114 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.254 114 G C 0.853 175.763 174.900 0.017 0.000 0.982 114 G CA 0.668 45.776 45.100 0.014 0.000 0.632 114 G HN 1.423 nan 8.290 nan 0.000 0.529 115 L N 1.768 122.993 121.223 0.003 0.000 2.013 115 L HA 0.027 4.366 4.340 -0.002 0.000 0.212 115 L C 2.732 179.608 176.870 0.009 0.000 1.073 115 L CA 3.377 58.216 54.840 -0.002 0.000 0.753 115 L CB -0.836 41.215 42.059 -0.013 0.000 0.890 115 L HN 0.286 nan 8.230 nan 0.000 0.432 116 S N -0.554 115.149 115.700 0.004 0.000 2.370 116 S HA -0.198 4.271 4.470 -0.002 0.000 0.226 116 S C 1.757 176.363 174.600 0.009 0.000 1.033 116 S CA 1.453 59.654 58.200 0.002 0.000 1.011 116 S CB -0.374 62.822 63.200 -0.006 0.000 0.852 116 S HN 0.505 nan 8.310 nan 0.000 0.457 117 E N 1.018 121.227 120.200 0.015 0.000 2.077 117 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 117 E C 1.949 178.577 176.600 0.047 0.000 0.989 117 E CA 0.712 57.122 56.400 0.016 0.000 0.800 117 E CB -0.258 29.453 29.700 0.017 0.000 0.746 117 E HN 0.330 nan 8.360 nan 0.000 0.452 118 I N 1.301 121.929 120.570 0.097 0.000 2.202 118 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 118 I C 1.588 177.850 176.117 0.240 0.000 1.091 118 I CA 1.177 62.612 61.300 0.224 0.000 1.368 118 I CB -1.293 36.817 38.000 0.184 0.000 1.058 118 I HN 0.119 nan 8.210 nan 0.000 0.410 119 N N 0.770 119.542 118.700 0.120 0.000 2.166 119 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 119 N C 2.041 177.579 175.510 0.047 0.000 1.019 119 N CA 1.355 54.459 53.050 0.090 0.000 0.856 119 N CB -0.356 38.147 38.487 0.027 0.000 0.993 119 N HN 0.236 nan 8.380 nan 0.000 0.426 120 S N -0.062 115.646 115.700 0.013 0.000 2.368 120 S HA -0.051 4.418 4.470 -0.002 0.000 0.224 120 S C 2.000 176.566 174.600 -0.057 0.000 1.029 120 S CA 1.235 59.419 58.200 -0.027 0.000 0.988 120 S CB -0.363 62.817 63.200 -0.033 0.000 0.838 120 S HN 0.402 nan 8.310 nan 0.000 0.462 121 T N 1.309 115.806 114.554 -0.096 0.000 2.777 121 T HA 0.021 4.370 4.350 -0.002 0.000 0.266 121 T C 0.948 175.412 174.700 -0.394 0.000 1.040 121 T CA 1.072 63.001 62.100 -0.286 0.000 1.141 121 T CB -0.311 68.289 68.868 -0.447 0.000 0.868 121 T HN 0.362 nan 8.240 nan 0.000 0.444 122 F N 0.994 120.946 119.950 0.002 0.000 2.732 122 F HA 0.283 4.809 4.527 -0.002 0.000 0.303 122 F C 0.764 176.561 175.800 -0.006 0.000 1.110 122 F CA -0.599 57.407 58.000 0.010 0.000 1.355 122 F CB -0.290 38.733 39.000 0.038 0.000 1.081 122 F HN 0.007 nan 8.300 nan 0.000 0.565 123 D N 1.518 121.960 120.400 0.071 0.000 2.699 123 D HA -0.206 4.433 4.640 -0.002 0.000 0.239 123 D C -0.692 175.589 176.300 -0.032 0.000 1.136 123 D CA 0.471 54.470 54.000 -0.001 0.000 0.668 123 D CB -1.033 39.759 40.800 -0.013 0.000 1.060 123 D HN 0.205 nan 8.370 nan 0.000 0.429 124 L N 0.435 121.642 121.223 -0.027 0.000 2.295 124 L HA 0.440 4.779 4.340 -0.002 0.000 0.285 124 L C 0.692 177.268 176.870 -0.490 0.000 1.035 124 L CA -0.861 53.898 54.840 -0.136 0.000 0.806 124 L CB 1.880 44.094 42.059 0.259 0.000 1.214 124 L HN -0.103 nan 8.230 nan 0.000 0.426 125 S N 3.687 118.568 115.700 -1.365 0.000 2.489 125 S HA 0.222 4.691 4.470 -0.002 0.000 0.277 125 S C -1.688 172.552 174.600 -0.599 0.000 1.230 125 S CA -1.055 56.493 58.200 -1.087 0.000 1.053 125 S CB 1.478 63.689 63.200 -1.648 0.000 0.955 125 S HN 0.441 nan 8.310 nan 0.000 0.488 126 P HA -0.116 nan 4.420 nan 0.000 0.218 126 P C 1.690 178.987 177.300 -0.006 0.000 1.149 126 P CA 0.955 64.056 63.100 0.002 0.000 0.817 126 P CB -0.096 31.592 31.700 -0.021 0.000 0.785 127 S N -1.890 113.722 115.700 -0.147 0.000 2.402 127 S HA -0.207 4.262 4.470 -0.002 0.000 0.233 127 S C 1.771 176.388 174.600 0.028 0.000 1.030 127 S CA 0.914 59.087 58.200 -0.045 0.000 1.003 127 S CB -1.561 61.594 63.200 -0.074 0.000 0.813 127 S HN 0.103 nan 8.310 nan 0.000 0.477 128 W N 1.213 122.320 121.300 -0.322 0.000 2.355 128 W HA 0.066 4.725 4.660 -0.002 0.000 0.309 128 W C 2.240 178.564 176.519 -0.325 0.000 1.206 128 W CA 0.232 57.331 57.345 -0.411 0.000 1.284 128 W CB -1.687 27.397 29.460 -0.626 0.000 1.145 128 W HN 0.391 nan 8.180 nan 0.000 0.502 129 Y N -0.115 120.246 120.300 0.101 0.000 2.293 129 Y HA -0.112 4.437 4.550 -0.001 0.000 0.291 129 Y C 2.478 178.305 175.900 -0.122 0.000 1.137 129 Y CA 1.068 59.097 58.100 -0.118 0.000 1.202 129 Y CB -1.170 37.127 38.460 -0.271 0.000 0.990 129 Y HN -0.153 nan 8.280 nan 0.000 0.537 130 I N -0.222 120.412 120.570 0.108 0.000 2.226 130 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 130 I C 2.437 178.614 176.117 0.101 0.000 1.100 130 I CA 1.558 62.911 61.300 0.088 0.000 1.374 130 I CB -0.199 37.863 38.000 0.103 0.000 1.057 130 I HN 0.151 nan 8.210 nan 0.000 0.413 131 E N 1.489 121.782 120.200 0.154 0.000 2.077 131 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 131 E C 2.107 178.760 176.600 0.087 0.000 0.989 131 E CA 1.726 58.214 56.400 0.147 0.000 0.800 131 E CB -0.174 29.676 29.700 0.250 0.000 0.746 131 E HN 0.412 nan 8.360 nan 0.000 0.452 132 A N 0.302 123.141 122.820 0.032 0.000 1.902 132 A HA -0.124 4.196 4.320 -0.002 0.000 0.217 132 A C 2.312 179.942 177.584 0.076 0.000 1.181 132 A CA 1.466 53.504 52.037 0.002 0.000 0.623 132 A CB -0.729 18.225 19.000 -0.078 0.000 0.818 132 A HN 0.337 nan 8.150 nan 0.000 0.443 133 L N -0.785 120.466 121.223 0.046 0.000 2.093 133 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 133 L C 2.519 179.447 176.870 0.097 0.000 1.085 133 L CA 1.539 56.425 54.840 0.075 0.000 0.755 133 L CB -0.368 41.721 42.059 0.050 0.000 0.904 133 L HN 0.325 nan 8.230 nan 0.000 0.435 134 K N -0.909 119.543 120.400 0.088 0.000 2.097 134 K HA -0.220 4.099 4.320 -0.002 0.000 0.206 134 K C 2.117 178.748 176.600 0.053 0.000 1.049 134 K CA 1.492 57.818 56.287 0.065 0.000 0.933 134 K CB -0.260 32.277 32.500 0.061 0.000 0.717 134 K HN 0.196 nan 8.250 nan 0.000 0.442 135 Y N 1.659 121.949 120.300 -0.017 0.000 2.163 135 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 135 Y C 1.835 177.719 175.900 -0.028 0.000 1.136 135 Y CA 1.301 59.382 58.100 -0.033 0.000 1.147 135 Y CB -0.097 38.337 38.460 -0.043 0.000 0.987 135 Y HN -0.080 nan 8.280 nan 0.000 0.509 136 I N 0.412 121.078 120.570 0.160 0.000 2.226 136 I HA -0.322 3.847 4.170 -0.002 0.000 0.245 136 I C 2.530 178.646 176.117 -0.002 0.000 1.100 136 I CA 1.851 63.219 61.300 0.113 0.000 1.374 136 I CB -0.447 37.664 38.000 0.186 0.000 1.057 136 I HN 0.175 nan 8.210 nan 0.000 0.413 137 K N 1.455 121.857 120.400 0.002 0.000 2.057 137 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 137 K C 2.161 178.527 176.600 -0.389 0.000 1.049 137 K CA 1.557 57.812 56.287 -0.054 0.000 0.931 137 K CB -0.122 32.395 32.500 0.027 0.000 0.714 137 K HN 0.283 nan 8.250 nan 0.000 0.440 138 A N 0.897 123.532 122.820 -0.310 0.000 2.014 138 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 138 A C 1.210 178.531 177.584 -0.437 0.000 1.163 138 A CA 1.282 53.113 52.037 -0.343 0.000 0.652 138 A CB -0.132 18.707 19.000 -0.269 0.000 0.808 138 A HN 0.413 nan 8.150 nan 0.000 0.449 139 N N -0.321 118.078 118.700 -0.503 0.000 2.200 139 N HA 0.092 4.832 4.740 -0.002 0.000 0.224 139 N C -0.243 175.140 175.510 -0.212 0.000 1.179 139 N CA 0.009 52.817 53.050 -0.403 0.000 0.877 139 N CB 0.183 38.321 38.487 -0.582 0.000 1.072 139 N HN 0.791 nan 8.380 nan 0.000 0.519 144 L N 2.069 123.528 121.223 0.393 0.000 2.418 144 L HA 0.726 5.065 4.340 -0.002 0.000 0.265 144 L C 0.961 177.919 176.870 0.146 0.000 1.143 144 L CA -0.145 54.774 54.840 0.132 0.000 0.809 144 L CB 1.554 43.518 42.059 -0.159 0.000 1.124 144 L HN 0.274 nan 8.230 nan 0.000 0.456 145 T N -1.682 112.912 114.554 0.066 0.000 2.838 145 T HA 0.760 5.109 4.350 -0.002 0.000 0.292 145 T C 0.227 174.945 174.700 0.031 0.000 1.113 145 T CA -0.144 61.989 62.100 0.056 0.000 1.008 145 T CB 1.557 70.449 68.868 0.040 0.000 1.259 145 T HN 1.053 nan 8.240 nan 0.000 0.520 146 G N 0.888 109.704 108.800 0.027 0.000 2.564 146 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.273 146 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.273 146 G C 0.671 175.578 174.900 0.012 0.000 1.242 146 G CA 0.666 45.776 45.100 0.017 0.000 0.951 146 G HN 0.840 nan 8.290 nan 0.000 0.564 147 Q N -0.177 119.628 119.800 0.008 0.000 2.297 147 Q HA 0.133 4.472 4.340 -0.002 0.000 0.204 147 Q C 3.037 179.035 176.000 -0.002 0.000 0.962 147 Q CA 2.053 57.859 55.803 0.004 0.000 0.879 147 Q CB -0.646 28.096 28.738 0.006 0.000 0.947 147 Q HN 0.966 nan 8.270 nan 0.000 0.462 148 A N 0.976 123.792 122.820 -0.007 0.000 1.930 148 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 148 A C 2.292 179.836 177.584 -0.066 0.000 1.175 148 A CA 1.649 53.672 52.037 -0.025 0.000 0.627 148 A CB -0.464 18.521 19.000 -0.026 0.000 0.815 148 A HN 0.342 nan 8.150 nan 0.000 0.443 149 A N -0.329 122.461 122.820 -0.050 0.000 1.898 149 A HA 0.238 4.557 4.320 -0.002 0.000 0.216 149 A C 1.439 179.015 177.584 -0.013 0.000 1.181 149 A CA 1.097 53.103 52.037 -0.052 0.000 0.620 149 A CB -0.966 18.081 19.000 0.079 0.000 0.819 149 A HN 0.320 nan 8.150 nan 0.000 0.442 162 A N 2.116 124.941 122.820 0.007 0.000 1.883 162 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 162 A C 1.758 179.390 177.584 0.080 0.000 1.186 162 A CA 2.112 54.164 52.037 0.026 0.000 0.624 162 A CB -0.659 18.217 19.000 -0.207 0.000 0.822 162 A HN 0.181 nan 8.150 nan 0.000 0.444 163 N N 0.449 119.184 118.700 0.059 0.000 2.223 163 N HA -0.074 4.665 4.740 -0.002 0.000 0.185 163 N C 1.787 177.319 175.510 0.037 0.000 1.016 163 N CA 1.424 54.532 53.050 0.096 0.000 0.863 163 N CB -0.610 37.941 38.487 0.106 0.000 0.983 163 N HN 0.496 nan 8.380 nan 0.000 0.429 164 A N 0.265 123.041 122.820 -0.073 0.000 1.902 164 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 164 A C 1.721 179.193 177.584 -0.186 0.000 1.181 164 A CA 1.148 53.065 52.037 -0.200 0.000 0.623 164 A CB -0.790 17.958 19.000 -0.420 0.000 0.818 164 A HN 0.281 nan 8.150 nan 0.000 0.443 165 Y N -0.395 119.955 120.300 0.083 0.000 2.337 165 Y HA 0.065 4.615 4.550 -0.001 0.000 0.293 165 Y C 2.130 178.148 175.900 0.196 0.000 1.123 165 Y CA 0.497 58.670 58.100 0.122 0.000 1.201 165 Y CB -0.396 38.103 38.460 0.065 0.000 1.011 165 Y HN 0.208 nan 8.280 nan 0.000 0.545 166 I N -0.173 120.561 120.570 0.275 0.000 2.202 166 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 166 I C 1.727 177.964 176.117 0.201 0.000 1.091 166 I CA 1.474 62.915 61.300 0.234 0.000 1.368 166 I CB -0.275 37.841 38.000 0.193 0.000 1.058 166 I HN 0.136 nan 8.210 nan 0.000 0.410 167 D N -0.043 120.454 120.400 0.162 0.000 2.219 167 D HA -0.213 4.426 4.640 -0.002 0.000 0.205 167 D C 1.890 178.285 176.300 0.158 0.000 0.970 167 D CA 1.160 55.237 54.000 0.128 0.000 0.851 167 D CB -0.221 40.632 40.800 0.088 0.000 0.943 167 D HN 0.359 nan 8.370 nan 0.000 0.488 168 Y N 1.736 122.084 120.300 0.079 0.000 2.181 168 Y HA -0.167 4.382 4.550 -0.002 0.000 0.288 168 Y C 2.275 178.248 175.900 0.121 0.000 1.146 168 Y CA 1.614 59.769 58.100 0.092 0.000 1.164 168 Y CB -0.292 38.245 38.460 0.129 0.000 0.982 168 Y HN -0.055 nan 8.280 nan 0.000 0.515 169 A N 0.261 123.216 122.820 0.225 0.000 1.898 169 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 169 A C 2.301 179.944 177.584 0.098 0.000 1.181 169 A CA 1.843 53.989 52.037 0.182 0.000 0.620 169 A CB -1.092 18.113 19.000 0.342 0.000 0.819 169 A HN 0.559 nan 8.150 nan 0.000 0.442 170 I N 0.124 120.749 120.570 0.092 0.000 2.226 170 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 170 I C 2.107 178.234 176.117 0.017 0.000 1.100 170 I CA 1.166 62.501 61.300 0.058 0.000 1.374 170 I CB -0.410 37.630 38.000 0.065 0.000 1.057 170 I HN 0.347 nan 8.210 nan 0.000 0.413 171 N N 0.993 119.683 118.700 -0.017 0.000 2.244 171 N HA -0.099 4.640 4.740 -0.002 0.000 0.183 171 N C 1.859 177.312 175.510 -0.095 0.000 1.016 171 N CA 1.438 54.456 53.050 -0.053 0.000 0.866 171 N CB -0.143 38.306 38.487 -0.063 0.000 0.980 171 N HN 0.334 nan 8.380 nan 0.000 0.430 172 A N 0.578 123.306 122.820 -0.154 0.000 2.067 172 A HA 0.008 4.327 4.320 -0.002 0.000 0.219 172 A C 2.114 179.670 177.584 -0.047 0.000 1.158 172 A CA 0.745 52.695 52.037 -0.145 0.000 0.661 172 A CB -0.314 18.572 19.000 -0.191 0.000 0.801 172 A HN 0.198 nan 8.150 nan 0.000 0.452 173 L N -0.520 120.699 121.223 -0.007 0.000 2.567 173 L HA 0.117 4.457 4.340 -0.002 0.000 0.225 173 L C 0.664 177.538 176.870 0.007 0.000 1.119 173 L CA -0.139 54.712 54.840 0.019 0.000 0.871 173 L CB 0.206 42.298 42.059 0.056 0.000 1.036 173 L HN 0.176 nan 8.230 nan 0.000 0.459 174 S N 0.000 115.698 115.700 -0.003 0.000 2.498 174 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 174 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 174 S CB 0.000 63.203 63.200 0.006 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517