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_G 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 0.000 176.238 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 K N 3.648 123.989 120.400 -0.098 0.000 2.363 2 K HA 0.478 4.798 4.320 -0.000 0.000 0.289 2 K C -0.862 175.685 176.600 -0.088 0.000 1.063 2 K CA 0.618 56.856 56.287 -0.082 0.000 0.967 2 K CB 0.435 32.894 32.500 -0.069 0.000 0.987 2 K HN 0.594 nan 8.250 nan 0.000 0.473 3 T N 1.411 115.917 114.554 -0.080 0.000 2.900 3 T HA 0.327 4.676 4.350 -0.000 0.000 0.303 3 T C -2.287 172.364 174.700 -0.081 0.000 1.142 3 T CA -1.867 60.184 62.100 -0.081 0.000 1.007 3 T CB 1.671 70.486 68.868 -0.088 0.000 1.156 3 T HN 0.230 nan 8.240 nan 0.000 0.490 4 P HA -0.069 nan 4.420 nan 0.000 0.216 4 P C 1.714 178.949 177.300 -0.109 0.000 1.157 4 P CA 1.039 64.080 63.100 -0.099 0.000 0.880 4 P CB -0.023 31.602 31.700 -0.125 0.000 0.791 5 L N -1.648 119.497 121.223 -0.130 0.000 2.027 5 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 5 L C 2.360 179.185 176.870 -0.075 0.000 1.074 5 L CA 1.926 56.699 54.840 -0.113 0.000 0.745 5 L CB -1.705 40.284 42.059 -0.116 0.000 0.898 5 L HN 0.032 nan 8.230 nan 0.000 0.433 6 T N -0.794 113.717 114.554 -0.071 0.000 2.777 6 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 6 T C 1.787 176.454 174.700 -0.055 0.000 1.040 6 T CA 1.098 63.162 62.100 -0.059 0.000 1.141 6 T CB -0.120 68.711 68.868 -0.062 0.000 0.868 6 T HN 0.323 nan 8.240 nan 0.000 0.444 7 E N 1.003 121.168 120.200 -0.058 0.000 2.110 7 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 7 E C 2.584 179.157 176.600 -0.045 0.000 0.988 7 E CA 1.082 57.452 56.400 -0.049 0.000 0.804 7 E CB -0.221 29.450 29.700 -0.048 0.000 0.745 7 E HN 0.487 nan 8.360 nan 0.000 0.458 8 A N 1.096 123.885 122.820 -0.051 0.000 1.858 8 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 8 A C 2.554 180.113 177.584 -0.041 0.000 1.190 8 A CA 1.344 53.353 52.037 -0.046 0.000 0.617 8 A CB -0.776 18.191 19.000 -0.055 0.000 0.827 8 A HN 0.120 nan 8.150 nan 0.000 0.443 9 V N 0.037 119.925 119.914 -0.044 0.000 2.392 9 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 9 V C 2.793 178.861 176.094 -0.044 0.000 1.059 9 V CA 2.297 64.571 62.300 -0.043 0.000 1.051 9 V CB -0.768 31.029 31.823 -0.043 0.000 0.658 9 V HN 0.566 nan 8.190 nan 0.000 0.455 10 S N -0.240 115.435 115.700 -0.042 0.000 2.356 10 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 10 S C 2.022 176.600 174.600 -0.035 0.000 1.032 10 S CA 1.539 59.716 58.200 -0.040 0.000 1.005 10 S CB -0.197 62.980 63.200 -0.038 0.000 0.867 10 S HN 0.393 nan 8.310 nan 0.000 0.449 11 V N 2.141 122.036 119.914 -0.032 0.000 2.295 11 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 11 V C 2.666 178.745 176.094 -0.026 0.000 1.049 11 V CA 1.734 64.019 62.300 -0.026 0.000 1.024 11 V CB -1.307 30.503 31.823 -0.022 0.000 0.648 11 V HN 0.532 nan 8.190 nan 0.000 0.447 12 A N 0.145 122.948 122.820 -0.028 0.000 1.873 12 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 12 A C 2.102 179.659 177.584 -0.045 0.000 1.193 12 A CA 2.395 54.414 52.037 -0.029 0.000 0.629 12 A CB -0.889 18.093 19.000 -0.031 0.000 0.826 12 A HN 0.571 nan 8.150 nan 0.000 0.447 13 D N -0.151 120.216 120.400 -0.055 0.000 2.104 13 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 13 D C 2.303 178.573 176.300 -0.051 0.000 0.994 13 D CA 2.113 56.074 54.000 -0.065 0.000 0.830 13 D CB -0.212 40.551 40.800 -0.062 0.000 0.959 13 D HN 0.475 nan 8.370 nan 0.000 0.452 14 S N -0.889 114.788 115.700 -0.038 0.000 2.469 14 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 14 S C 1.633 176.218 174.600 -0.025 0.000 0.998 14 S CA 0.922 59.104 58.200 -0.030 0.000 0.957 14 S CB -0.321 62.864 63.200 -0.025 0.000 0.764 14 S HN 0.395 nan 8.310 nan 0.000 0.514 15 Q N 0.024 119.809 119.800 -0.024 0.000 2.282 15 Q HA 0.344 4.684 4.340 -0.000 0.000 0.206 15 Q C 1.184 177.174 176.000 -0.017 0.000 0.878 15 Q CA 0.185 55.978 55.803 -0.015 0.000 0.944 15 Q CB 0.312 29.046 28.738 -0.008 0.000 1.100 15 Q HN 0.700 nan 8.270 nan 0.000 0.509 16 G N 2.033 110.812 108.800 -0.035 0.000 2.198 16 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 16 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 16 G C -0.206 174.669 174.900 -0.043 0.000 1.025 16 G CA 0.239 45.311 45.100 -0.048 0.000 0.769 16 G HN 0.196 nan 8.290 nan 0.000 0.507 17 R N -1.459 119.020 120.500 -0.036 0.000 2.720 17 R HA 0.706 5.046 4.340 -0.000 0.000 0.272 17 R C 0.000 176.289 176.300 -0.018 0.000 0.991 17 R CA -0.937 55.175 56.100 0.019 0.000 1.010 17 R CB 0.946 31.274 30.300 0.047 0.000 1.141 17 R HN 0.060 nan 8.270 nan 0.000 0.494 18 F N 0.903 120.847 119.950 -0.011 0.000 2.403 18 F HA 0.201 4.728 4.527 0.000 0.000 0.320 18 F C 0.853 176.643 175.800 -0.015 0.000 1.176 18 F CA -0.206 57.787 58.000 -0.012 0.000 1.206 18 F CB 0.521 39.514 39.000 -0.010 0.000 1.235 18 F HN 0.131 nan 8.300 nan 0.000 0.565 19 L N 1.405 122.731 121.223 0.171 0.000 2.452 19 L HA 0.260 4.600 4.340 -0.000 0.000 0.267 19 L C 0.370 177.292 176.870 0.086 0.000 1.188 19 L CA 0.026 54.915 54.840 0.082 0.000 0.821 19 L CB 0.581 42.668 42.059 0.046 0.000 1.102 19 L HN 0.784 nan 8.230 nan 0.000 0.470 20 S N -1.070 114.655 115.700 0.041 0.000 2.900 20 S HA 0.280 4.749 4.470 -0.000 0.000 0.320 20 S C 0.836 175.437 174.600 0.003 0.000 1.130 20 S CA -0.024 58.193 58.200 0.028 0.000 0.863 20 S CB 1.092 64.311 63.200 0.031 0.000 1.295 20 S HN 0.625 nan 8.310 nan 0.000 0.596 21 S N 0.300 116.004 115.700 0.006 0.000 2.399 21 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 21 S C 1.650 176.249 174.600 -0.002 0.000 1.022 21 S CA 1.881 60.083 58.200 0.004 0.000 0.983 21 S CB -1.612 61.603 63.200 0.024 0.000 0.803 21 S HN 0.736 nan 8.310 nan 0.000 0.480 22 T N 2.214 116.770 114.554 0.003 0.000 2.684 22 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 22 T C 1.694 176.383 174.700 -0.019 0.000 1.036 22 T CA 1.960 64.060 62.100 0.001 0.000 1.148 22 T CB -0.483 68.387 68.868 0.003 0.000 0.863 22 T HN 0.569 nan 8.240 nan 0.000 0.436 23 E N 0.526 120.709 120.200 -0.030 0.000 2.152 23 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 23 E C 2.095 178.636 176.600 -0.098 0.000 0.983 23 E CA 0.451 56.821 56.400 -0.051 0.000 0.818 23 E CB -0.195 29.483 29.700 -0.037 0.000 0.758 23 E HN 0.342 nan 8.360 nan 0.000 0.467 24 I N 0.829 121.323 120.570 -0.127 0.000 2.315 24 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 24 I C 2.001 177.885 176.117 -0.387 0.000 1.117 24 I CA 1.399 62.530 61.300 -0.281 0.000 1.404 24 I CB -0.913 36.923 38.000 -0.272 0.000 1.071 24 I HN 0.218 nan 8.210 nan 0.000 0.419 25 Q N -0.060 119.660 119.800 -0.134 0.000 2.167 25 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 25 Q C 2.453 178.470 176.000 0.028 0.000 0.970 25 Q CA 0.991 56.819 55.803 0.041 0.000 0.855 25 Q CB 0.085 28.879 28.738 0.092 0.000 0.911 25 Q HN 0.308 nan 8.270 nan 0.000 0.438 26 V N 0.658 120.548 119.914 -0.041 0.000 2.307 26 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 26 V C 2.213 178.251 176.094 -0.094 0.000 1.045 26 V CA 1.860 64.129 62.300 -0.051 0.000 1.024 26 V CB -0.840 30.943 31.823 -0.067 0.000 0.651 26 V HN 0.408 nan 8.190 nan 0.000 0.449 27 A N -0.520 122.210 122.820 -0.149 0.000 1.933 27 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 27 A C 2.040 179.604 177.584 -0.034 0.000 1.175 27 A CA 1.788 53.698 52.037 -0.211 0.000 0.628 27 A CB -0.666 18.271 19.000 -0.105 0.000 0.814 27 A HN 0.448 nan 8.150 nan 0.000 0.444 28 F N 0.355 120.359 119.950 0.089 0.000 2.102 28 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 28 F C 2.683 178.523 175.800 0.067 0.000 1.105 28 F CA 0.720 58.803 58.000 0.137 0.000 1.239 28 F CB -1.313 37.740 39.000 0.088 0.000 0.991 28 F HN 0.266 nan 8.300 nan 0.000 0.474 29 G N -0.859 108.064 108.800 0.205 0.000 2.432 29 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 29 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 29 G C 1.778 176.692 174.900 0.023 0.000 1.135 29 G CA 1.014 46.169 45.100 0.092 0.000 0.767 29 G HN 0.243 nan 8.290 nan 0.000 0.550 30 R N -0.137 120.312 120.500 -0.084 0.000 2.073 30 R HA 0.105 4.445 4.340 -0.000 0.000 0.229 30 R C 2.078 178.288 176.300 -0.151 0.000 1.120 30 R CA 1.049 57.029 56.100 -0.200 0.000 0.967 30 R CB -0.786 29.260 30.300 -0.423 0.000 0.862 30 R HN 0.290 nan 8.270 nan 0.000 0.436 31 F N 1.271 121.269 119.950 0.079 0.000 2.259 31 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 31 F C 2.454 178.295 175.800 0.068 0.000 1.088 31 F CA 1.218 59.264 58.000 0.077 0.000 1.358 31 F CB -0.584 38.479 39.000 0.106 0.000 1.040 31 F HN 0.086 nan 8.300 nan 0.000 0.505 32 R N 0.886 121.524 120.500 0.230 0.000 2.075 32 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 32 R C 2.038 178.394 176.300 0.094 0.000 1.126 32 R CA 1.864 58.046 56.100 0.137 0.000 0.963 32 R CB -0.591 29.768 30.300 0.099 0.000 0.858 32 R HN 0.292 nan 8.270 nan 0.000 0.435 33 Q N 0.238 120.082 119.800 0.074 0.000 2.311 33 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 33 Q C 1.798 177.836 176.000 0.063 0.000 0.954 33 Q CA 1.409 57.243 55.803 0.052 0.000 0.885 33 Q CB -0.087 28.670 28.738 0.031 0.000 0.963 33 Q HN 0.443 nan 8.270 nan 0.000 0.471 34 A N 0.826 123.697 122.820 0.084 0.000 1.940 34 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 34 A C 1.870 179.505 177.584 0.086 0.000 1.176 34 A CA 1.688 53.781 52.037 0.094 0.000 0.631 34 A CB -0.422 18.669 19.000 0.151 0.000 0.814 34 A HN 0.403 nan 8.150 nan 0.000 0.446 35 K N -0.312 120.139 120.400 0.085 0.000 2.044 35 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 35 K C 2.347 178.976 176.600 0.049 0.000 1.049 35 K CA 1.402 57.727 56.287 0.063 0.000 0.927 35 K CB -0.397 32.137 32.500 0.056 0.000 0.713 35 K HN 0.459 nan 8.250 nan 0.000 0.443 36 A N 1.213 124.060 122.820 0.045 0.000 1.873 36 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 36 A C 2.482 180.089 177.584 0.039 0.000 1.186 36 A CA 1.878 53.935 52.037 0.034 0.000 0.616 36 A CB -1.207 17.809 19.000 0.028 0.000 0.823 36 A HN 0.439 nan 8.150 nan 0.000 0.442 37 G N -0.249 108.583 108.800 0.053 0.000 2.418 37 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 37 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 37 G C 1.532 176.465 174.900 0.055 0.000 1.158 37 G CA 1.009 46.148 45.100 0.065 0.000 0.771 37 G HN 0.421 nan 8.290 nan 0.000 0.545 38 L N 0.140 121.395 121.223 0.054 0.000 2.141 38 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 38 L C 2.893 179.787 176.870 0.040 0.000 1.094 38 L CA 0.812 55.682 54.840 0.050 0.000 0.763 38 L CB -0.250 41.841 42.059 0.054 0.000 0.908 38 L HN 0.196 nan 8.230 nan 0.000 0.437 39 E N 0.278 120.498 120.200 0.034 0.000 2.072 39 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 39 E C 2.311 178.923 176.600 0.020 0.000 0.982 39 E CA 1.243 57.658 56.400 0.026 0.000 0.803 39 E CB -0.101 29.613 29.700 0.023 0.000 0.755 39 E HN 0.429 nan 8.360 nan 0.000 0.453 40 A N 1.813 124.642 122.820 0.015 0.000 1.902 40 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 40 A C 2.457 180.045 177.584 0.006 0.000 1.181 40 A CA 2.048 54.083 52.037 -0.004 0.000 0.623 40 A CB -0.616 18.375 19.000 -0.016 0.000 0.818 40 A HN 0.263 nan 8.150 nan 0.000 0.443 41 A N -0.352 122.481 122.820 0.023 0.000 1.908 41 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 41 A C 2.156 179.757 177.584 0.028 0.000 1.181 41 A CA 1.881 53.936 52.037 0.029 0.000 0.627 41 A CB -0.462 18.565 19.000 0.044 0.000 0.818 41 A HN 0.492 nan 8.150 nan 0.000 0.445 42 K N -0.595 119.823 120.400 0.029 0.000 2.026 42 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 42 K C 2.379 178.994 176.600 0.026 0.000 1.048 42 K CA 1.211 57.516 56.287 0.029 0.000 0.929 42 K CB -0.355 32.161 32.500 0.028 0.000 0.713 42 K HN 0.461 nan 8.250 nan 0.000 0.439 43 A N 1.497 124.330 122.820 0.022 0.000 1.858 43 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 43 A C 2.179 179.781 177.584 0.030 0.000 1.190 43 A CA 1.264 53.315 52.037 0.024 0.000 0.617 43 A CB -0.702 18.309 19.000 0.019 0.000 0.827 43 A HN 0.182 nan 8.150 nan 0.000 0.443 44 L N -0.684 120.554 121.223 0.025 0.000 2.083 44 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 44 L C 2.761 179.652 176.870 0.036 0.000 1.083 44 L CA 1.723 56.585 54.840 0.037 0.000 0.752 44 L CB -0.953 41.123 42.059 0.028 0.000 0.899 44 L HN 0.346 nan 8.230 nan 0.000 0.433 45 T N -0.842 113.728 114.554 0.027 0.000 2.746 45 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 45 T C 2.130 176.847 174.700 0.029 0.000 1.039 45 T CA 1.709 63.824 62.100 0.025 0.000 1.142 45 T CB -0.206 68.677 68.868 0.026 0.000 0.866 45 T HN 0.554 nan 8.240 nan 0.000 0.444 46 S N 1.167 116.885 115.700 0.030 0.000 2.406 46 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 46 S C 1.570 176.190 174.600 0.034 0.000 1.020 46 S CA 0.664 58.882 58.200 0.030 0.000 0.965 46 S CB -0.223 62.993 63.200 0.028 0.000 0.798 46 S HN 0.441 nan 8.310 nan 0.000 0.488 47 K N 0.889 121.313 120.400 0.040 0.000 2.493 47 K HA 0.462 4.782 4.320 -0.000 0.000 0.207 47 K C 1.721 178.354 176.600 0.055 0.000 1.033 47 K CA 0.304 56.620 56.287 0.047 0.000 1.161 47 K CB 0.269 32.801 32.500 0.054 0.000 0.873 47 K HN 0.427 nan 8.250 nan 0.000 0.491 48 A N 2.130 124.978 122.820 0.047 0.000 1.841 48 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 48 A C 1.556 179.170 177.584 0.049 0.000 1.199 48 A CA 1.857 53.923 52.037 0.049 0.000 0.621 48 A CB -0.345 18.676 19.000 0.036 0.000 0.835 48 A HN 0.217 nan 8.150 nan 0.000 0.445 49 D N -0.314 120.109 120.400 0.037 0.000 2.126 49 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 49 D C 2.302 178.624 176.300 0.037 0.000 1.001 49 D CA 1.960 55.979 54.000 0.031 0.000 0.841 49 D CB -0.702 40.112 40.800 0.024 0.000 0.949 49 D HN 0.473 nan 8.370 nan 0.000 0.446 50 S N -0.178 115.550 115.700 0.046 0.000 2.370 50 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 50 S C 2.191 176.849 174.600 0.096 0.000 1.033 50 S CA 0.744 58.980 58.200 0.059 0.000 1.011 50 S CB -0.362 62.873 63.200 0.059 0.000 0.852 50 S HN 0.218 nan 8.310 nan 0.000 0.457 51 L N 0.598 121.889 121.223 0.113 0.000 2.056 51 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 51 L C 2.502 179.465 176.870 0.155 0.000 1.078 51 L CA 1.326 56.277 54.840 0.184 0.000 0.749 51 L CB -0.423 41.725 42.059 0.148 0.000 0.901 51 L HN 0.389 nan 8.230 nan 0.000 0.433 52 I N -0.597 120.019 120.570 0.077 0.000 2.142 52 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 52 I C 2.788 178.880 176.117 -0.041 0.000 1.078 52 I CA 1.666 62.981 61.300 0.026 0.000 1.343 52 I CB -0.435 37.578 38.000 0.020 0.000 1.046 52 I HN 0.352 nan 8.210 nan 0.000 0.405 53 S N 1.071 116.753 115.700 -0.031 0.000 2.368 53 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 53 S C 2.184 176.700 174.600 -0.140 0.000 1.030 53 S CA 1.135 59.297 58.200 -0.064 0.000 0.999 53 S CB -1.435 61.751 63.200 -0.024 0.000 0.844 53 S HN 0.496 nan 8.310 nan 0.000 0.459 54 G N 1.500 110.230 108.800 -0.118 0.000 2.422 54 G HA2 0.064 4.024 3.960 -0.000 0.000 0.218 54 G HA3 0.064 4.024 3.960 -0.000 0.000 0.218 54 G C 1.637 176.039 174.900 -0.831 0.000 1.146 54 G CA 0.854 45.786 45.100 -0.280 0.000 0.769 54 G HN 0.790 nan 8.290 nan 0.000 0.547 55 A N 1.019 123.445 122.820 -0.656 0.000 1.929 55 A HA 0.384 4.704 4.320 -0.000 0.000 0.216 55 A C 2.789 180.052 177.584 -0.535 0.000 1.176 55 A CA 1.953 53.582 52.037 -0.680 0.000 0.628 55 A CB -0.656 18.276 19.000 -0.112 0.000 0.816 55 A HN 0.700 nan 8.150 nan 0.000 0.444 56 A N -0.637 121.906 122.820 -0.461 0.000 1.902 56 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 56 A C 2.126 179.161 177.584 -0.916 0.000 1.181 56 A CA 1.620 53.251 52.037 -0.678 0.000 0.623 56 A CB -0.470 18.260 19.000 -0.450 0.000 0.818 56 A HN 0.521 nan 8.150 nan 0.000 0.443 57 Q N -0.307 119.189 119.800 -0.506 0.000 2.050 57 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 57 Q C 2.440 178.249 176.000 -0.318 0.000 0.980 57 Q CA 1.620 57.249 55.803 -0.290 0.000 0.840 57 Q CB -0.887 27.747 28.738 -0.173 0.000 0.898 57 Q HN 0.647 nan 8.270 nan 0.000 0.424 58 A N 0.800 123.360 122.820 -0.433 0.000 1.908 58 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 58 A C 2.493 179.933 177.584 -0.240 0.000 1.181 58 A CA 1.795 53.635 52.037 -0.327 0.000 0.627 58 A CB -0.752 17.989 19.000 -0.432 0.000 0.818 58 A HN 0.212 nan 8.150 nan 0.000 0.445 59 V N -1.281 118.442 119.914 -0.318 0.000 2.358 59 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 59 V C 2.414 178.435 176.094 -0.121 0.000 1.047 59 V CA 1.802 63.992 62.300 -0.183 0.000 1.035 59 V CB -1.082 30.556 31.823 -0.308 0.000 0.658 59 V HN 0.635 nan 8.190 nan 0.000 0.452 60 Y N 0.835 121.037 120.300 -0.163 0.000 2.181 60 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 60 Y C 2.521 178.326 175.900 -0.159 0.000 1.146 60 Y CA 0.911 58.899 58.100 -0.187 0.000 1.164 60 Y CB -0.996 37.359 38.460 -0.176 0.000 0.982 60 Y HN 0.319 nan 8.280 nan 0.000 0.515 61 N N 0.077 118.774 118.700 -0.005 0.000 2.331 61 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 61 N C 1.823 177.264 175.510 -0.115 0.000 1.019 61 N CA 0.930 53.948 53.050 -0.053 0.000 0.881 61 N CB -0.060 38.391 38.487 -0.061 0.000 0.972 61 N HN 0.285 nan 8.380 nan 0.000 0.435 62 K N 0.025 120.317 120.400 -0.179 0.000 2.137 62 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 62 K C -0.281 175.979 176.600 -0.567 0.000 1.052 62 K CA 0.818 56.873 56.287 -0.386 0.000 0.961 62 K CB 0.101 32.308 32.500 -0.489 0.000 0.741 62 K HN -0.060 nan 8.250 nan 0.000 0.452 63 F N 0.933 120.795 119.950 -0.148 0.000 2.389 63 F HA 0.357 4.884 4.527 -0.000 0.000 0.327 63 F C -2.042 173.501 175.800 -0.428 0.000 1.204 63 F CA -2.552 55.265 58.000 -0.305 0.000 1.209 63 F CB 1.501 40.196 39.000 -0.509 0.000 1.460 63 F HN -0.008 nan 8.300 nan 0.000 0.537 64 P HA -0.258 nan 4.420 nan 0.000 0.217 64 P C 1.563 178.807 177.300 -0.093 0.000 1.148 64 P CA 1.610 64.669 63.100 -0.069 0.000 0.828 64 P CB -0.245 31.452 31.700 -0.005 0.000 0.783 65 Y N -0.635 119.673 120.300 0.012 0.000 2.483 65 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 65 Y C 1.894 177.710 175.900 -0.140 0.000 1.143 65 Y CA 1.356 59.423 58.100 -0.056 0.000 1.289 65 Y CB -2.432 36.022 38.460 -0.011 0.000 0.983 65 Y HN -0.029 nan 8.280 nan 0.000 0.556 66 T N -2.673 111.515 114.554 -0.610 0.000 3.007 66 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 66 T C 1.385 175.919 174.700 -0.276 0.000 1.107 66 T CA 1.347 63.175 62.100 -0.453 0.000 1.118 66 T CB -0.896 67.547 68.868 -0.709 0.000 0.889 66 T HN 0.626 nan 8.240 nan 0.000 0.506 67 T N -2.774 111.620 114.554 -0.267 0.000 3.044 67 T HA 0.289 4.638 4.350 -0.000 0.000 0.260 67 T C 1.648 176.240 174.700 -0.181 0.000 1.019 67 T CA -0.467 61.472 62.100 -0.269 0.000 0.921 67 T CB 0.303 68.965 68.868 -0.343 0.000 1.053 67 T HN 0.126 nan 8.240 nan 0.000 0.533 68 Q N 0.685 120.394 119.800 -0.152 0.000 2.387 68 Q HA 0.402 4.742 4.340 -0.000 0.000 0.208 68 Q C 0.990 176.906 176.000 -0.140 0.000 0.935 68 Q CA 0.512 56.248 55.803 -0.111 0.000 0.891 68 Q CB 0.051 28.753 28.738 -0.060 0.000 1.007 68 Q HN 0.543 nan 8.270 nan 0.000 0.548 69 M N 2.088 121.542 119.600 -0.244 0.000 2.248 69 M HA 0.075 4.555 4.480 -0.000 0.000 0.337 69 M C 0.317 176.467 176.300 -0.251 0.000 1.121 69 M CA 0.432 55.514 55.300 -0.363 0.000 1.155 69 M CB 0.268 32.377 32.600 -0.819 0.000 1.514 69 M HN -0.057 nan 8.290 nan 0.000 0.452 70 Q N 1.369 121.113 119.800 -0.094 0.000 2.260 70 Q HA 0.716 5.056 4.340 -0.000 0.000 0.242 70 Q C 0.204 176.333 176.000 0.215 0.000 0.932 70 Q CA -0.061 55.770 55.803 0.047 0.000 0.891 70 Q CB 1.816 30.575 28.738 0.035 0.000 1.222 70 Q HN 0.976 nan 8.270 nan 0.000 0.453 71 G N 1.587 110.534 108.800 0.246 0.000 2.316 71 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.468 71 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.468 71 G C -2.436 172.601 174.900 0.227 0.000 1.523 71 G CA -0.724 44.548 45.100 0.287 0.000 0.972 71 G HN 0.350 nan 8.290 nan 0.000 0.667 72 P HA -0.052 nan 4.420 nan 0.000 0.223 72 P C 1.300 178.649 177.300 0.082 0.000 1.151 72 P CA 1.256 64.421 63.100 0.109 0.000 0.787 72 P CB 0.024 31.793 31.700 0.115 0.000 0.788 73 N N -1.270 117.436 118.700 0.009 0.000 2.467 73 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 73 N C 0.295 175.705 175.510 -0.166 0.000 1.106 73 N CA 0.339 53.349 53.050 -0.067 0.000 0.892 73 N CB -0.752 37.648 38.487 -0.145 0.000 0.969 73 N HN 0.198 nan 8.380 nan 0.000 0.454 74 Y N -0.034 120.326 120.300 0.099 0.000 2.618 74 Y HA 0.641 5.191 4.550 -0.000 0.000 0.326 74 Y C 0.765 176.608 175.900 -0.094 0.000 1.168 74 Y CA -1.293 56.786 58.100 -0.035 0.000 1.269 74 Y CB 0.957 39.409 38.460 -0.013 0.000 1.388 74 Y HN 0.008 nan 8.280 nan 0.000 0.528 75 A N -0.045 122.778 122.820 0.005 0.000 2.965 75 A HA 0.579 4.899 4.320 -0.000 0.000 0.304 75 A C 0.937 178.406 177.584 -0.191 0.000 1.214 75 A CA 0.180 52.136 52.037 -0.134 0.000 0.977 75 A CB -1.078 17.765 19.000 -0.262 0.000 1.127 75 A HN 0.727 nan 8.150 nan 0.000 0.572 76 A N 0.347 123.114 122.820 -0.088 0.000 2.259 76 A HA 0.384 4.704 4.320 -0.000 0.000 0.208 76 A C 0.454 177.983 177.584 -0.092 0.000 1.201 76 A CA 0.795 52.769 52.037 -0.105 0.000 0.824 76 A CB -0.305 18.658 19.000 -0.062 0.000 0.838 76 A HN 0.628 nan 8.150 nan 0.000 0.485 77 D N -3.982 116.366 120.400 -0.087 0.000 2.626 77 D HA 0.286 4.926 4.640 -0.000 0.000 0.278 77 D C 0.437 176.690 176.300 -0.078 0.000 1.211 77 D CA -0.627 53.333 54.000 -0.067 0.000 0.903 77 D CB 0.225 41.007 40.800 -0.030 0.000 1.408 77 D HN -0.189 nan 8.370 nan 0.000 0.454 78 Q N 0.031 119.797 119.800 -0.058 0.000 2.079 78 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 78 Q C 2.004 177.983 176.000 -0.035 0.000 0.974 78 Q CA 1.999 57.772 55.803 -0.051 0.000 0.840 78 Q CB -0.163 28.553 28.738 -0.036 0.000 0.898 78 Q HN 0.565 nan 8.270 nan 0.000 0.430 79 R N -0.902 119.584 120.500 -0.023 0.000 2.103 79 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 79 R C 1.942 178.235 176.300 -0.010 0.000 1.142 79 R CA 1.756 57.849 56.100 -0.011 0.000 0.960 79 R CB -0.768 29.532 30.300 -0.001 0.000 0.858 79 R HN 0.406 nan 8.270 nan 0.000 0.439 80 G N 0.352 109.143 108.800 -0.014 0.000 2.464 80 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 80 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 80 G C 1.239 176.132 174.900 -0.013 0.000 1.138 80 G CA 0.206 45.301 45.100 -0.008 0.000 0.793 80 G HN 0.308 nan 8.290 nan 0.000 0.539 81 K N 0.156 120.534 120.400 -0.038 0.000 2.167 81 K HA 0.001 4.320 4.320 -0.000 0.000 0.203 81 K C 1.756 178.382 176.600 0.043 0.000 1.052 81 K CA 0.919 57.208 56.287 0.004 0.000 0.956 81 K CB 0.069 32.516 32.500 -0.088 0.000 0.735 81 K HN 0.085 nan 8.250 nan 0.000 0.451 82 D N 0.913 121.315 120.400 0.003 0.000 2.123 82 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 82 D C 1.763 178.050 176.300 -0.022 0.000 0.976 82 D CA 0.980 54.976 54.000 -0.008 0.000 0.831 82 D CB 0.132 40.923 40.800 -0.015 0.000 0.974 82 D HN -0.011 nan 8.370 nan 0.000 0.469 83 K N 0.340 120.730 120.400 -0.016 0.000 2.097 83 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 83 K C 2.271 178.864 176.600 -0.013 0.000 1.049 83 K CA 0.391 56.662 56.287 -0.027 0.000 0.933 83 K CB -0.736 31.758 32.500 -0.009 0.000 0.717 83 K HN 0.217 nan 8.250 nan 0.000 0.442 84 C N 1.001 120.313 119.300 0.020 0.000 2.446 84 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 84 C C 2.857 177.841 174.990 -0.010 0.000 1.275 84 C CA 1.122 60.155 59.018 0.025 0.000 1.727 84 C CB -0.858 26.910 27.740 0.046 0.000 2.010 84 C HN 0.519 nan 8.230 nan 0.000 0.486 85 A N 0.376 123.186 122.820 -0.017 0.000 1.930 85 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 85 A C 2.401 179.941 177.584 -0.072 0.000 1.175 85 A CA 1.634 53.646 52.037 -0.042 0.000 0.627 85 A CB -0.777 18.209 19.000 -0.023 0.000 0.815 85 A HN 0.742 nan 8.150 nan 0.000 0.443 86 R N -0.200 120.226 120.500 -0.123 0.000 2.073 86 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 86 R C 1.379 177.405 176.300 -0.455 0.000 1.134 86 R CA 2.016 57.939 56.100 -0.295 0.000 0.952 86 R CB -0.439 29.672 30.300 -0.316 0.000 0.850 86 R HN 0.419 nan 8.270 nan 0.000 0.433 87 D N 0.565 120.840 120.400 -0.208 0.000 2.097 87 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 87 D C 1.940 178.406 176.300 0.277 0.000 0.989 87 D CA 1.322 55.350 54.000 0.046 0.000 0.827 87 D CB -0.208 40.819 40.800 0.378 0.000 0.966 87 D HN 0.321 nan 8.370 nan 0.000 0.456 88 I N 0.669 121.359 120.570 0.201 0.000 2.361 88 I HA -0.166 4.003 4.170 -0.000 0.000 0.251 88 I C 2.410 178.644 176.117 0.195 0.000 1.133 88 I CA 1.235 62.661 61.300 0.209 0.000 1.413 88 I CB -0.320 37.711 38.000 0.051 0.000 1.073 88 I HN 0.034 nan 8.210 nan 0.000 0.424 89 G N -0.186 108.663 108.800 0.081 0.000 2.422 89 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 89 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 89 G C 1.457 176.469 174.900 0.187 0.000 1.140 89 G CA 0.352 45.500 45.100 0.080 0.000 0.775 89 G HN 0.218 nan 8.290 nan 0.000 0.545 90 Y N -0.039 120.309 120.300 0.079 0.000 2.181 90 Y HA -0.037 4.513 4.550 -0.000 0.000 0.288 90 Y C 2.545 178.430 175.900 -0.025 0.000 1.146 90 Y CA 0.115 58.212 58.100 -0.005 0.000 1.164 90 Y CB -1.027 37.413 38.460 -0.034 0.000 0.982 90 Y HN 0.285 nan 8.280 nan 0.000 0.515 91 Y N -1.071 119.347 120.300 0.197 0.000 2.200 91 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 91 Y C 2.435 178.385 175.900 0.084 0.000 1.137 91 Y CA 1.178 59.357 58.100 0.132 0.000 1.163 91 Y CB -0.656 37.896 38.460 0.152 0.000 0.988 91 Y HN 0.063 nan 8.280 nan 0.000 0.518 92 L N 0.400 121.763 121.223 0.233 0.000 2.056 92 L HA -0.155 4.184 4.340 -0.000 0.000 0.207 92 L C 2.468 179.341 176.870 0.004 0.000 1.078 92 L CA 1.693 56.607 54.840 0.124 0.000 0.749 92 L CB -0.611 41.513 42.059 0.108 0.000 0.901 92 L HN 0.074 nan 8.230 nan 0.000 0.433 93 R N -1.461 119.004 120.500 -0.059 0.000 2.081 93 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 93 R C 2.108 178.101 176.300 -0.513 0.000 1.131 93 R CA 1.625 57.539 56.100 -0.309 0.000 0.960 93 R CB -0.144 29.978 30.300 -0.296 0.000 0.856 93 R HN 0.253 nan 8.270 nan 0.000 0.436 94 M N -0.004 119.450 119.600 -0.244 0.000 2.159 94 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 94 M C 2.185 178.443 176.300 -0.070 0.000 1.063 94 M CA 1.173 56.410 55.300 -0.104 0.000 1.110 94 M CB -0.594 31.994 32.600 -0.019 0.000 1.374 94 M HN 0.069 nan 8.290 nan 0.000 0.411 95 V N 0.353 120.245 119.914 -0.036 0.000 2.427 95 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 95 V C 2.560 178.614 176.094 -0.067 0.000 1.051 95 V CA 2.148 64.441 62.300 -0.011 0.000 1.048 95 V CB -1.239 30.645 31.823 0.101 0.000 0.666 95 V HN 0.631 nan 8.190 nan 0.000 0.456 96 T N -2.937 111.570 114.554 -0.080 0.000 2.985 96 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 96 T C 1.843 176.564 174.700 0.036 0.000 1.076 96 T CA 0.986 63.062 62.100 -0.041 0.000 1.135 96 T CB -0.400 68.437 68.868 -0.052 0.000 0.890 96 T HN 0.378 nan 8.240 nan 0.000 0.480 97 Y N 1.045 121.309 120.300 -0.061 0.000 2.242 97 Y HA 0.116 4.666 4.550 -0.000 0.000 0.291 97 Y C 3.090 178.894 175.900 -0.160 0.000 1.137 97 Y CA -0.976 57.085 58.100 -0.065 0.000 1.181 97 Y CB -1.224 37.229 38.460 -0.012 0.000 0.989 97 Y HN 0.353 nan 8.280 nan 0.000 0.527 98 C N -0.441 118.774 119.300 -0.141 0.000 2.440 98 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 98 C C 2.869 177.575 174.990 -0.473 0.000 1.295 98 C CA 0.546 59.256 59.018 -0.513 0.000 1.738 98 C CB -1.407 25.647 27.740 -1.142 0.000 1.987 98 C HN 0.458 nan 8.230 nan 0.000 0.492 99 L N 0.247 121.308 121.223 -0.271 0.000 2.083 99 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 99 L C 2.341 179.221 176.870 0.018 0.000 1.083 99 L CA 1.496 56.334 54.840 -0.005 0.000 0.752 99 L CB -0.415 41.681 42.059 0.061 0.000 0.899 99 L HN 0.338 nan 8.230 nan 0.000 0.433 100 I N -0.531 120.046 120.570 0.012 0.000 2.353 100 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 100 I C 2.548 178.667 176.117 0.004 0.000 1.119 100 I CA 1.129 62.448 61.300 0.032 0.000 1.417 100 I CB -0.259 37.779 38.000 0.064 0.000 1.078 100 I HN 0.167 nan 8.210 nan 0.000 0.421 101 A N -0.135 122.665 122.820 -0.033 0.000 2.081 101 A HA 0.276 4.595 4.320 -0.000 0.000 0.214 101 A C 1.912 179.462 177.584 -0.056 0.000 1.158 101 A CA 0.867 52.870 52.037 -0.056 0.000 0.724 101 A CB -0.434 18.514 19.000 -0.087 0.000 0.826 101 A HN 0.528 nan 8.150 nan 0.000 0.463 102 G N -2.517 106.264 108.800 -0.032 0.000 2.143 102 G HA2 0.193 4.153 3.960 -0.000 0.000 0.249 102 G HA3 0.193 4.153 3.960 -0.000 0.000 0.249 102 G C 0.591 175.519 174.900 0.047 0.000 0.981 102 G CA 0.353 45.466 45.100 0.023 0.000 0.665 102 G HN 1.802 nan 8.290 nan 0.000 0.528 103 G N -2.270 106.517 108.800 -0.022 0.000 2.608 103 G HA2 0.688 4.648 3.960 -0.000 0.000 0.291 103 G HA3 0.688 4.648 3.960 -0.000 0.000 0.291 103 G C 0.634 175.445 174.900 -0.150 0.000 1.425 103 G CA 0.826 45.919 45.100 -0.012 0.000 0.787 103 G HN 1.221 nan 8.290 nan 0.000 0.484 104 T N -1.956 112.509 114.554 -0.149 0.000 3.160 104 T HA 0.147 4.497 4.350 -0.000 0.000 0.257 104 T C 2.352 176.925 174.700 -0.212 0.000 1.147 104 T CA 1.586 63.515 62.100 -0.286 0.000 1.064 104 T CB -0.192 68.294 68.868 -0.637 0.000 0.949 104 T HN 1.161 nan 8.240 nan 0.000 0.526 105 G N 3.039 111.731 108.800 -0.180 0.000 2.681 105 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 105 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 105 G C -0.523 174.226 174.900 -0.253 0.000 1.210 105 G CA 1.198 46.189 45.100 -0.181 0.000 0.783 105 G HN 0.481 nan 8.290 nan 0.000 0.609 106 P HA -0.118 nan 4.420 nan 0.000 0.215 106 P C 2.078 179.209 177.300 -0.283 0.000 1.157 106 P CA 1.465 64.357 63.100 -0.347 0.000 0.868 106 P CB -0.172 31.507 31.700 -0.035 0.000 0.788 107 M N -0.895 118.642 119.600 -0.106 0.000 2.175 107 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 107 M C 1.260 177.545 176.300 -0.025 0.000 1.063 107 M CA 1.818 57.106 55.300 -0.019 0.000 1.119 107 M CB -0.378 32.254 32.600 0.053 0.000 1.377 107 M HN -0.193 nan 8.290 nan 0.000 0.415 108 D N 0.153 120.529 120.400 -0.041 0.000 2.097 108 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 108 D C 1.841 178.082 176.300 -0.099 0.000 0.989 108 D CA 1.396 55.390 54.000 -0.010 0.000 0.827 108 D CB -0.248 40.544 40.800 -0.013 0.000 0.966 108 D HN 0.389 nan 8.370 nan 0.000 0.456 109 E N -0.322 119.730 120.200 -0.248 0.000 2.028 109 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 109 E C 1.654 178.130 176.600 -0.207 0.000 0.988 109 E CA 1.164 57.364 56.400 -0.333 0.000 0.799 109 E CB -0.168 29.138 29.700 -0.657 0.000 0.755 109 E HN 0.357 nan 8.360 nan 0.000 0.447 110 Y N -1.081 119.187 120.300 -0.053 0.000 2.510 110 Y HA 0.275 4.825 4.550 -0.000 0.000 0.273 110 Y C 1.805 177.634 175.900 -0.118 0.000 1.119 110 Y CA 0.166 58.216 58.100 -0.082 0.000 1.286 110 Y CB 0.060 38.472 38.460 -0.079 0.000 1.061 110 Y HN 0.080 nan 8.280 nan 0.000 0.542 111 L N -1.843 119.384 121.223 0.007 0.000 2.664 111 L HA 0.151 4.491 4.340 -0.000 0.000 0.198 111 L C 1.813 178.636 176.870 -0.078 0.000 1.057 111 L CA 0.342 55.129 54.840 -0.088 0.000 0.871 111 L CB -0.072 41.867 42.059 -0.198 0.000 1.364 111 L HN -0.152 nan 8.230 nan 0.000 0.483 112 I N 1.675 122.221 120.570 -0.040 0.000 2.179 112 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 112 I C 1.446 177.552 176.117 -0.018 0.000 1.088 112 I CA 1.020 62.310 61.300 -0.016 0.000 1.357 112 I CB -1.376 36.645 38.000 0.034 0.000 1.051 112 I HN 0.279 nan 8.210 nan 0.000 0.409 113 A N 1.157 123.968 122.820 -0.015 0.000 2.500 113 A HA 0.376 4.696 4.320 -0.000 0.000 0.285 113 A C 1.374 178.953 177.584 -0.009 0.000 1.183 113 A CA 0.840 52.870 52.037 -0.012 0.000 0.851 113 A CB -0.882 18.109 19.000 -0.016 0.000 1.091 113 A HN 0.800 nan 8.150 nan 0.000 0.521 114 G N 2.048 110.844 108.800 -0.007 0.000 2.179 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 114 G C 0.819 175.720 174.900 0.002 0.000 0.990 114 G CA 0.378 45.479 45.100 0.001 0.000 0.646 114 G HN 0.980 nan 8.290 nan 0.000 0.517 115 I N 1.613 122.175 120.570 -0.013 0.000 2.423 115 I HA 0.015 4.185 4.170 -0.000 0.000 0.254 115 I C 2.044 178.156 176.117 -0.007 0.000 1.151 115 I CA 2.308 63.596 61.300 -0.020 0.000 1.421 115 I CB -0.106 37.872 38.000 -0.037 0.000 1.079 115 I HN 0.248 nan 8.210 nan 0.000 0.431 116 D N 0.025 120.421 120.400 -0.007 0.000 2.097 116 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 116 D C 2.126 178.429 176.300 0.005 0.000 0.984 116 D CA 1.308 55.304 54.000 -0.007 0.000 0.826 116 D CB -0.216 40.577 40.800 -0.012 0.000 0.973 116 D HN 0.454 nan 8.370 nan 0.000 0.460 117 E N -0.308 119.900 120.200 0.013 0.000 2.150 117 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 117 E C 1.855 178.489 176.600 0.056 0.000 0.985 117 E CA 0.421 56.832 56.400 0.018 0.000 0.814 117 E CB 0.067 29.777 29.700 0.016 0.000 0.752 117 E HN 0.100 nan 8.360 nan 0.000 0.466 118 I N 1.955 122.581 120.570 0.093 0.000 2.113 118 I HA -0.292 3.878 4.170 -0.000 0.000 0.238 118 I C 1.980 178.234 176.117 0.228 0.000 1.070 118 I CA 1.235 62.657 61.300 0.203 0.000 1.332 118 I CB -0.596 37.479 38.000 0.126 0.000 1.044 118 I HN 0.104 nan 8.210 nan 0.000 0.402 119 N N 0.057 118.820 118.700 0.104 0.000 2.223 119 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 119 N C 1.986 177.523 175.510 0.044 0.000 1.016 119 N CA 0.865 53.958 53.050 0.071 0.000 0.863 119 N CB -0.394 38.091 38.487 -0.003 0.000 0.983 119 N HN 0.336 nan 8.380 nan 0.000 0.429 120 R N 0.484 120.997 120.500 0.021 0.000 2.062 120 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 120 R C 1.470 177.749 176.300 -0.034 0.000 1.128 120 R CA 1.362 57.453 56.100 -0.015 0.000 0.960 120 R CB -0.287 29.999 30.300 -0.023 0.000 0.855 120 R HN 0.134 nan 8.270 nan 0.000 0.432 121 T N 0.295 114.817 114.554 -0.053 0.000 2.821 121 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 121 T C 1.027 175.532 174.700 -0.325 0.000 1.046 121 T CA 1.256 63.226 62.100 -0.217 0.000 1.139 121 T CB -0.152 68.516 68.868 -0.334 0.000 0.871 121 T HN 0.174 nan 8.240 nan 0.000 0.454 122 F N 0.843 120.791 119.950 -0.004 0.000 2.693 122 F HA 0.336 4.863 4.527 -0.000 0.000 0.303 122 F C 0.833 176.623 175.800 -0.017 0.000 1.097 122 F CA -0.503 57.499 58.000 0.004 0.000 1.330 122 F CB -0.354 38.663 39.000 0.029 0.000 1.067 122 F HN 0.054 nan 8.300 nan 0.000 0.565 123 E N 1.212 121.456 120.200 0.074 0.000 2.297 123 E HA -0.219 4.131 4.350 -0.000 0.000 0.228 123 E C -0.793 175.776 176.600 -0.053 0.000 1.213 123 E CA 0.025 56.422 56.400 -0.006 0.000 0.712 123 E CB -1.326 28.365 29.700 -0.014 0.000 1.202 123 E HN 0.363 nan 8.360 nan 0.000 0.376 124 L N 0.378 121.578 121.223 -0.038 0.000 2.295 124 L HA 0.358 4.698 4.340 -0.000 0.000 0.285 124 L C 0.621 177.216 176.870 -0.459 0.000 1.035 124 L CA -0.544 54.216 54.840 -0.133 0.000 0.806 124 L CB 1.803 43.979 42.059 0.194 0.000 1.214 124 L HN -0.032 nan 8.230 nan 0.000 0.426 125 S N 3.277 118.190 115.700 -1.312 0.000 2.489 125 S HA 0.289 4.759 4.470 -0.000 0.000 0.277 125 S C -1.567 172.646 174.600 -0.644 0.000 1.230 125 S CA -1.376 56.125 58.200 -1.165 0.000 1.053 125 S CB 1.126 63.218 63.200 -1.846 0.000 0.955 125 S HN 0.372 nan 8.310 nan 0.000 0.488 126 P HA -0.121 nan 4.420 nan 0.000 0.216 126 P C 1.608 178.891 177.300 -0.030 0.000 1.150 126 P CA 1.158 64.240 63.100 -0.030 0.000 0.837 126 P CB -0.085 31.587 31.700 -0.048 0.000 0.786 127 S N -2.199 113.401 115.700 -0.166 0.000 2.442 127 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 127 S C 1.708 176.290 174.600 -0.030 0.000 1.007 127 S CA 0.703 58.869 58.200 -0.057 0.000 0.965 127 S CB -1.443 61.743 63.200 -0.024 0.000 0.773 127 S HN 0.116 nan 8.310 nan 0.000 0.504 128 W N 1.093 122.181 121.300 -0.354 0.000 2.379 128 W HA 0.137 4.797 4.660 -0.000 0.000 0.307 128 W C 2.108 178.417 176.519 -0.349 0.000 1.200 128 W CA -0.003 57.036 57.345 -0.510 0.000 1.297 128 W CB -1.623 27.447 29.460 -0.650 0.000 1.140 128 W HN 0.380 nan 8.180 nan 0.000 0.507 129 Y N 0.036 120.369 120.300 0.055 0.000 2.293 129 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 129 Y C 2.479 178.304 175.900 -0.124 0.000 1.137 129 Y CA 1.109 59.134 58.100 -0.126 0.000 1.202 129 Y CB -1.099 37.203 38.460 -0.263 0.000 0.990 129 Y HN -0.167 nan 8.280 nan 0.000 0.537 130 I N -0.214 120.416 120.570 0.100 0.000 2.286 130 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 130 I C 2.398 178.578 176.117 0.104 0.000 1.115 130 I CA 1.574 62.924 61.300 0.084 0.000 1.392 130 I CB -0.199 37.859 38.000 0.096 0.000 1.065 130 I HN 0.162 nan 8.210 nan 0.000 0.418 131 E N 1.410 121.706 120.200 0.159 0.000 2.106 131 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 131 E C 2.089 178.755 176.600 0.110 0.000 0.984 131 E CA 1.584 58.091 56.400 0.178 0.000 0.806 131 E CB -0.120 29.784 29.700 0.341 0.000 0.750 131 E HN 0.415 nan 8.360 nan 0.000 0.458 132 A N 0.369 123.219 122.820 0.049 0.000 1.877 132 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 132 A C 2.289 179.933 177.584 0.100 0.000 1.186 132 A CA 1.457 53.508 52.037 0.023 0.000 0.620 132 A CB -0.759 18.203 19.000 -0.064 0.000 0.822 132 A HN 0.328 nan 8.150 nan 0.000 0.443 133 L N -0.617 120.641 121.223 0.057 0.000 2.083 133 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 133 L C 2.536 179.466 176.870 0.099 0.000 1.083 133 L CA 1.515 56.404 54.840 0.081 0.000 0.752 133 L CB -0.445 41.647 42.059 0.054 0.000 0.899 133 L HN 0.329 nan 8.230 nan 0.000 0.433 134 K N -0.657 119.800 120.400 0.095 0.000 2.097 134 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 134 K C 2.165 178.800 176.600 0.059 0.000 1.049 134 K CA 1.614 57.945 56.287 0.073 0.000 0.933 134 K CB -0.311 32.234 32.500 0.076 0.000 0.717 134 K HN 0.236 nan 8.250 nan 0.000 0.442 135 Y N 1.798 122.092 120.300 -0.009 0.000 2.181 135 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 135 Y C 1.877 177.759 175.900 -0.031 0.000 1.146 135 Y CA 1.286 59.369 58.100 -0.029 0.000 1.164 135 Y CB -0.163 38.274 38.460 -0.039 0.000 0.982 135 Y HN -0.077 nan 8.280 nan 0.000 0.515 136 I N 0.155 120.748 120.570 0.037 0.000 2.286 136 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 136 I C 2.445 178.507 176.117 -0.091 0.000 1.115 136 I CA 1.503 62.798 61.300 -0.009 0.000 1.392 136 I CB -0.431 37.659 38.000 0.151 0.000 1.065 136 I HN 0.164 nan 8.210 nan 0.000 0.418 137 K N 1.002 121.375 120.400 -0.045 0.000 2.063 137 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 137 K C 2.016 178.378 176.600 -0.398 0.000 1.048 137 K CA 1.605 57.848 56.287 -0.073 0.000 0.928 137 K CB -0.146 32.362 32.500 0.014 0.000 0.713 137 K HN 0.311 nan 8.250 nan 0.000 0.442 138 A N 0.408 123.027 122.820 -0.334 0.000 2.235 138 A HA 0.007 4.327 4.320 -0.000 0.000 0.208 138 A C 1.071 178.381 177.584 -0.458 0.000 1.172 138 A CA 0.772 52.596 52.037 -0.356 0.000 0.786 138 A CB -0.002 18.852 19.000 -0.242 0.000 0.804 138 A HN 0.290 nan 8.150 nan 0.000 0.479 139 N N -1.240 117.117 118.700 -0.571 0.000 2.143 139 N HA 0.002 4.742 4.740 -0.000 0.000 0.222 139 N C 0.891 176.235 175.510 -0.276 0.000 1.264 139 N CA 0.658 53.430 53.050 -0.463 0.000 0.897 139 N CB 0.082 38.165 38.487 -0.673 0.000 1.092 139 N HN 0.788 nan 8.380 nan 0.000 0.516 140 H N 0.210 119.217 119.070 -0.106 0.000 2.489 140 H HA 0.143 4.699 4.556 -0.000 0.000 0.293 140 H C 1.504 176.814 175.328 -0.030 0.000 1.066 140 H CA 1.280 57.302 56.048 -0.043 0.000 1.305 140 H CB -0.627 29.129 29.762 -0.011 0.000 1.386 140 H HN 0.125 nan 8.280 nan 0.000 0.551 141 G N 0.076 108.925 108.800 0.081 0.000 2.153 141 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 141 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 141 G C 0.038 175.051 174.900 0.189 0.000 0.994 141 G CA 0.426 45.584 45.100 0.096 0.000 0.698 141 G HN 0.474 nan 8.290 nan 0.000 0.521 142 L N 0.520 121.984 121.223 0.403 0.000 2.456 142 L HA 0.680 5.020 4.340 -0.000 0.000 0.257 142 L C 0.995 177.941 176.870 0.127 0.000 1.162 142 L CA 0.124 55.054 54.840 0.150 0.000 0.808 142 L CB 1.400 43.412 42.059 -0.078 0.000 1.136 142 L HN 0.471 nan 8.230 nan 0.000 0.466 143 S N -0.735 115.000 115.700 0.059 0.000 2.607 143 S HA 0.883 5.353 4.470 -0.000 0.000 0.273 143 S C -0.142 174.474 174.600 0.025 0.000 1.148 143 S CA -0.269 57.959 58.200 0.047 0.000 0.833 143 S CB 1.662 64.884 63.200 0.037 0.000 1.130 143 S HN 1.243 nan 8.310 nan 0.000 0.470 144 G N 1.493 110.306 108.800 0.022 0.000 2.539 144 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 144 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 144 G C -0.021 174.883 174.900 0.007 0.000 1.233 144 G CA 0.581 45.689 45.100 0.013 0.000 0.936 144 G HN 0.749 nan 8.290 nan 0.000 0.571 145 D N 0.612 121.014 120.400 0.003 0.000 2.219 145 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 145 D C 2.744 179.039 176.300 -0.008 0.000 0.970 145 D CA 1.914 55.913 54.000 -0.003 0.000 0.851 145 D CB -0.668 40.133 40.800 0.003 0.000 0.943 145 D HN 0.814 nan 8.370 nan 0.000 0.488 146 A N 1.217 124.033 122.820 -0.006 0.000 1.908 146 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 146 A C 2.328 179.879 177.584 -0.055 0.000 1.181 146 A CA 2.258 54.284 52.037 -0.018 0.000 0.627 146 A CB -0.645 18.345 19.000 -0.017 0.000 0.818 146 A HN 0.249 nan 8.150 nan 0.000 0.445 147 A N -0.668 122.124 122.820 -0.047 0.000 1.897 147 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 147 A C 2.210 179.781 177.584 -0.022 0.000 1.181 147 A CA 1.585 53.590 52.037 -0.053 0.000 0.620 147 A CB -0.884 18.154 19.000 0.064 0.000 0.821 147 A HN 0.400 nan 8.150 nan 0.000 0.443 148 V N 0.098 120.003 119.914 -0.016 0.000 2.287 148 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 148 V C 2.496 178.543 176.094 -0.077 0.000 1.053 148 V CA 2.323 64.606 62.300 -0.028 0.000 1.027 148 V CB -0.758 31.049 31.823 -0.027 0.000 0.646 148 V HN 0.674 nan 8.190 nan 0.000 0.447 149 E N -0.099 120.046 120.200 -0.091 0.000 2.072 149 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 149 E C 2.335 178.823 176.600 -0.186 0.000 0.985 149 E CA 1.168 57.461 56.400 -0.178 0.000 0.801 149 E CB -0.165 29.494 29.700 -0.068 0.000 0.750 149 E HN 0.561 nan 8.360 nan 0.000 0.452 150 A N 1.652 124.448 122.820 -0.040 0.000 1.883 150 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 150 A C 1.877 179.493 177.584 0.054 0.000 1.186 150 A CA 1.798 53.856 52.037 0.036 0.000 0.624 150 A CB -0.670 18.232 19.000 -0.164 0.000 0.822 150 A HN 0.226 nan 8.150 nan 0.000 0.444 151 N N 0.328 119.043 118.700 0.025 0.000 2.289 151 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 151 N C 1.988 177.511 175.510 0.021 0.000 1.016 151 N CA 1.618 54.713 53.050 0.076 0.000 0.872 151 N CB -0.441 38.099 38.487 0.088 0.000 0.973 151 N HN 0.677 nan 8.380 nan 0.000 0.433 152 S N -0.454 115.180 115.700 -0.110 0.000 2.402 152 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 152 S C 1.752 176.276 174.600 -0.126 0.000 1.021 152 S CA 0.606 58.698 58.200 -0.181 0.000 0.974 152 S CB -0.476 62.503 63.200 -0.369 0.000 0.800 152 S HN 0.270 nan 8.310 nan 0.000 0.484 153 Y N 1.565 121.915 120.300 0.084 0.000 2.337 153 Y HA 0.343 4.893 4.550 -0.000 0.000 0.293 153 Y C 2.213 178.229 175.900 0.193 0.000 1.123 153 Y CA -0.015 58.156 58.100 0.118 0.000 1.201 153 Y CB -0.609 37.889 38.460 0.063 0.000 1.011 153 Y HN 0.206 nan 8.280 nan 0.000 0.545 154 L N -0.421 120.976 121.223 0.289 0.000 2.093 154 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 154 L C 1.791 178.782 176.870 0.201 0.000 1.085 154 L CA 1.308 56.291 54.840 0.239 0.000 0.755 154 L CB -0.333 41.843 42.059 0.196 0.000 0.904 154 L HN 0.116 nan 8.230 nan 0.000 0.435 155 D N -1.261 119.240 120.400 0.169 0.000 2.224 155 D HA -0.189 4.451 4.640 -0.000 0.000 0.205 155 D C 1.849 178.245 176.300 0.160 0.000 0.965 155 D CA 0.864 54.943 54.000 0.131 0.000 0.852 155 D CB 0.059 40.913 40.800 0.091 0.000 0.947 155 D HN 0.302 nan 8.370 nan 0.000 0.494 156 Y N 1.736 122.092 120.300 0.093 0.000 2.163 156 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 156 Y C 2.231 178.199 175.900 0.114 0.000 1.136 156 Y CA 1.735 59.895 58.100 0.099 0.000 1.147 156 Y CB -0.312 38.232 38.460 0.139 0.000 0.987 156 Y HN -0.063 nan 8.280 nan 0.000 0.509 157 A N 0.545 123.490 122.820 0.207 0.000 1.902 157 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 157 A C 2.313 179.935 177.584 0.064 0.000 1.181 157 A CA 1.963 54.089 52.037 0.149 0.000 0.623 157 A CB -1.165 18.034 19.000 0.333 0.000 0.818 157 A HN 0.590 nan 8.150 nan 0.000 0.443 158 I N 0.017 120.631 120.570 0.074 0.000 2.286 158 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 158 I C 2.131 178.248 176.117 0.001 0.000 1.115 158 I CA 1.155 62.481 61.300 0.045 0.000 1.392 158 I CB -0.400 37.636 38.000 0.059 0.000 1.065 158 I HN 0.384 nan 8.210 nan 0.000 0.418 159 N N 0.884 119.562 118.700 -0.036 0.000 2.270 159 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 159 N C 1.868 177.307 175.510 -0.118 0.000 1.016 159 N CA 1.343 54.352 53.050 -0.068 0.000 0.870 159 N CB -0.011 38.432 38.487 -0.073 0.000 0.979 159 N HN 0.315 nan 8.380 nan 0.000 0.431 160 A N 0.406 123.110 122.820 -0.193 0.000 2.067 160 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 160 A C 1.849 179.384 177.584 -0.082 0.000 1.158 160 A CA 0.818 52.741 52.037 -0.189 0.000 0.661 160 A CB -0.087 18.756 19.000 -0.262 0.000 0.801 160 A HN 0.087 nan 8.150 nan 0.000 0.452 161 L N -0.157 121.042 121.223 -0.041 0.000 2.529 161 L HA 0.163 4.503 4.340 -0.000 0.000 0.223 161 L C 1.003 177.864 176.870 -0.014 0.000 1.113 161 L CA 0.707 55.540 54.840 -0.012 0.000 0.861 161 L CB -0.460 41.612 42.059 0.022 0.000 1.012 161 L HN 0.400 nan 8.230 nan 0.000 0.461 162 S N 0.000 115.689 115.700 -0.018 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 162 S CB 0.000 63.202 63.200 0.003 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517