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 1sg2_1_C DATA FIRST_RESID 12 DATA SEQUENCE AADKIAIVNM GSLFQQVAQK TGVSNTLENE FKGRASELQR METDLQAKMK DATA SEQUENCE KLQSMKAGSD RTKLEKDVMA QRQTFAQKAQ AFEQDRARRS NEERGKLVTR DATA SEQUENCE IQTAVKSVAN SQDIDLVVDA NAVAYNSSDV KDITADVLKQ VK 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.584 177.584 0.000 0.000 1.274 12 A CA 0.000 52.037 52.037 0.000 0.000 0.836 12 A CB 0.000 19.000 19.000 0.001 0.000 0.831 13 A N 1.575 124.396 122.820 0.000 0.000 2.520 13 A HA 0.440 4.759 4.320 -0.001 0.000 0.245 13 A C -0.415 177.169 177.584 -0.001 0.000 1.072 13 A CA 0.228 52.265 52.037 0.000 0.000 0.761 13 A CB -0.148 18.852 19.000 0.000 0.000 1.004 13 A HN 0.349 nan 8.150 nan 0.000 0.499 14 D N 1.354 121.753 120.400 -0.001 0.000 2.382 14 D HA 0.138 4.777 4.640 -0.001 0.000 0.245 14 D C 0.125 176.423 176.300 -0.004 0.000 1.120 14 D CA 0.503 54.502 54.000 -0.002 0.000 0.890 14 D CB 0.908 41.707 40.800 -0.002 0.000 1.201 14 D HN 0.539 nan 8.370 nan 0.000 0.433 15 K N 2.743 123.141 120.400 -0.005 0.000 2.211 15 K HA 0.409 4.728 4.320 -0.001 0.000 0.275 15 K C -0.644 175.951 176.600 -0.008 0.000 1.024 15 K CA -0.456 55.828 56.287 -0.007 0.000 0.887 15 K CB 0.576 33.072 32.500 -0.006 0.000 1.084 15 K HN 0.360 nan 8.250 nan 0.000 0.463 16 I N 3.363 123.926 120.570 -0.012 0.000 2.474 16 I HA 0.533 4.702 4.170 -0.001 0.000 0.294 16 I C -0.282 175.823 176.117 -0.019 0.000 1.005 16 I CA -0.840 60.452 61.300 -0.015 0.000 1.113 16 I CB 2.009 39.999 38.000 -0.016 0.000 1.289 16 I HN 0.728 nan 8.210 nan 0.000 0.436 17 A N 6.296 129.105 122.820 -0.018 0.000 2.483 17 A HA 0.950 5.270 4.320 -0.001 0.000 0.286 17 A C -0.938 176.632 177.584 -0.022 0.000 1.207 17 A CA -0.637 51.386 52.037 -0.022 0.000 0.764 17 A CB 1.997 20.988 19.000 -0.016 0.000 1.341 17 A HN 0.759 nan 8.150 nan 0.000 0.428 18 I N -2.068 118.487 120.570 -0.024 0.000 2.730 18 I HA 0.866 5.035 4.170 -0.001 0.000 0.298 18 I C -1.387 174.722 176.117 -0.014 0.000 1.089 18 I CA -1.084 60.203 61.300 -0.022 0.000 1.041 18 I CB 1.878 39.858 38.000 -0.032 0.000 1.235 18 I HN 0.600 nan 8.210 nan 0.000 0.423 19 V N 4.201 124.110 119.914 -0.007 0.000 2.760 19 V HA 0.457 4.577 4.120 -0.001 0.000 0.309 19 V C -1.120 174.976 176.094 0.004 0.000 1.077 19 V CA -0.496 61.804 62.300 0.001 0.000 0.910 19 V CB 2.075 33.901 31.823 0.006 0.000 1.008 19 V HN 0.901 nan 8.190 nan 0.000 0.424 20 N N 6.758 125.464 118.700 0.010 0.000 2.521 20 N HA 0.187 4.926 4.740 -0.001 0.000 0.236 20 N C 0.846 176.375 175.510 0.030 0.000 1.067 20 N CA -0.385 52.674 53.050 0.014 0.000 0.939 20 N CB 1.176 39.672 38.487 0.014 0.000 1.201 20 N HN 0.696 nan 8.380 nan 0.000 0.511 21 M N 1.501 121.119 119.600 0.029 0.000 2.175 21 M HA -0.035 4.444 4.480 -0.001 0.000 0.264 21 M C 1.889 178.239 176.300 0.084 0.000 1.063 21 M CA 1.003 56.335 55.300 0.054 0.000 1.119 21 M CB -1.097 31.521 32.600 0.030 0.000 1.377 21 M HN 0.531 nan 8.290 nan 0.000 0.415 22 G N -0.861 107.963 108.800 0.039 0.000 2.408 22 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.217 22 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.217 22 G C 1.736 176.692 174.900 0.094 0.000 1.150 22 G CA 1.232 46.353 45.100 0.036 0.000 0.776 22 G HN 0.509 nan 8.290 nan 0.000 0.542 23 S N -0.069 115.672 115.700 0.070 0.000 2.371 23 S HA 0.043 4.512 4.470 -0.001 0.000 0.224 23 S C 2.418 177.068 174.600 0.084 0.000 1.029 23 S CA 0.815 59.056 58.200 0.068 0.000 0.978 23 S CB -0.241 62.983 63.200 0.040 0.000 0.833 23 S HN 0.297 nan 8.310 nan 0.000 0.466 24 L N -0.148 121.130 121.223 0.092 0.000 2.093 24 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 24 L C 2.326 179.257 176.870 0.102 0.000 1.085 24 L CA 1.492 56.377 54.840 0.076 0.000 0.755 24 L CB -0.527 41.572 42.059 0.068 0.000 0.904 24 L HN 0.382 nan 8.230 nan 0.000 0.435 25 F N 0.959 120.907 119.950 -0.003 0.000 2.113 25 F HA -0.261 4.266 4.527 -0.001 0.000 0.297 25 F C 2.763 178.562 175.800 -0.002 0.000 1.103 25 F CA 1.901 59.899 58.000 -0.003 0.000 1.248 25 F CB -0.245 38.752 39.000 -0.005 0.000 0.999 25 F HN 0.130 nan 8.300 nan 0.000 0.475 26 Q N -0.193 119.773 119.800 0.276 0.000 2.297 26 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 26 Q C 1.681 177.707 176.000 0.043 0.000 0.962 26 Q CA 1.423 57.322 55.803 0.161 0.000 0.879 26 Q CB -0.303 28.528 28.738 0.155 0.000 0.947 26 Q HN 0.597 nan 8.270 nan 0.000 0.462 27 Q N -0.185 119.627 119.800 0.021 0.000 2.204 27 Q HA 0.017 4.356 4.340 -0.001 0.000 0.198 27 Q C 2.056 178.027 176.000 -0.049 0.000 0.946 27 Q CA 1.039 56.837 55.803 -0.008 0.000 0.859 27 Q CB 0.478 29.217 28.738 0.001 0.000 0.946 27 Q HN 0.224 nan 8.270 nan 0.000 0.474 28 V N 0.935 120.796 119.914 -0.089 0.000 2.871 28 V HA -0.120 3.999 4.120 -0.001 0.000 0.256 28 V C 2.024 178.010 176.094 -0.180 0.000 1.082 28 V CA 1.440 63.664 62.300 -0.127 0.000 1.105 28 V CB -0.438 31.299 31.823 -0.143 0.000 0.713 28 V HN 0.319 nan 8.190 nan 0.000 0.473 29 A N -0.960 121.723 122.820 -0.229 0.000 1.872 29 A HA -0.154 4.165 4.320 -0.001 0.000 0.214 29 A C 2.203 179.724 177.584 -0.104 0.000 1.187 29 A CA 1.117 53.017 52.037 -0.227 0.000 0.614 29 A CB -0.418 18.449 19.000 -0.222 0.000 0.826 29 A HN 0.421 nan 8.150 nan 0.000 0.442 30 Q N 0.276 120.039 119.800 -0.061 0.000 2.014 30 Q HA -0.179 4.160 4.340 -0.001 0.000 0.207 30 Q C 1.976 177.954 176.000 -0.036 0.000 0.993 30 Q CA 1.632 57.416 55.803 -0.032 0.000 0.850 30 Q CB -0.401 28.328 28.738 -0.015 0.000 0.916 30 Q HN 0.477 nan 8.270 nan 0.000 0.417 31 K N -0.235 120.140 120.400 -0.042 0.000 2.211 31 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 31 K C 1.911 178.486 176.600 -0.041 0.000 1.047 31 K CA 1.230 57.495 56.287 -0.036 0.000 0.935 31 K CB -0.399 32.080 32.500 -0.036 0.000 0.728 31 K HN 0.240 nan 8.250 nan 0.000 0.452 32 T N -0.358 114.161 114.554 -0.058 0.000 3.100 32 T HA 0.080 4.429 4.350 -0.001 0.000 0.253 32 T C 0.908 175.584 174.700 -0.040 0.000 1.118 32 T CA 0.682 62.749 62.100 -0.055 0.000 1.058 32 T CB 0.063 68.883 68.868 -0.080 0.000 0.953 32 T HN 0.465 nan 8.240 nan 0.000 0.515 33 G N 1.907 110.687 108.800 -0.033 0.000 2.341 33 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.292 33 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.292 33 G C 1.170 176.060 174.900 -0.016 0.000 1.021 33 G CA 0.550 45.639 45.100 -0.019 0.000 0.905 33 G HN 0.706 nan 8.290 nan 0.000 0.508 34 V N -2.462 117.433 119.914 -0.031 0.000 2.453 34 V HA -0.002 4.117 4.120 -0.001 0.000 0.247 34 V C 2.517 178.617 176.094 0.010 0.000 1.048 34 V CA 2.761 65.050 62.300 -0.018 0.000 1.049 34 V CB -0.205 31.591 31.823 -0.045 0.000 0.672 34 V HN 0.847 nan 8.190 nan 0.000 0.457 35 S N 2.066 117.772 115.700 0.011 0.000 2.387 35 S HA -0.212 4.257 4.470 -0.001 0.000 0.226 35 S C 1.993 176.617 174.600 0.040 0.000 1.026 35 S CA 1.785 60.004 58.200 0.031 0.000 0.972 35 S CB -0.933 62.286 63.200 0.031 0.000 0.814 35 S HN 0.949 nan 8.310 nan 0.000 0.477 36 N N 0.087 118.805 118.700 0.030 0.000 2.171 36 N HA -0.076 4.663 4.740 -0.001 0.000 0.184 36 N C 1.619 177.154 175.510 0.042 0.000 1.021 36 N CA 1.942 55.012 53.050 0.034 0.000 0.854 36 N CB -0.922 37.579 38.487 0.023 0.000 0.994 36 N HN 0.220 nan 8.380 nan 0.000 0.426 37 T N 0.200 114.774 114.554 0.034 0.000 2.849 37 T HA -0.013 4.337 4.350 -0.001 0.000 0.270 37 T C 1.570 176.313 174.700 0.073 0.000 1.066 37 T CA 0.978 63.100 62.100 0.037 0.000 1.130 37 T CB -0.193 68.689 68.868 0.022 0.000 0.864 37 T HN 0.220 nan 8.240 nan 0.000 0.481 38 L N 0.155 121.438 121.223 0.101 0.000 2.249 38 L HA 0.102 4.441 4.340 -0.001 0.000 0.207 38 L C 2.638 179.653 176.870 0.242 0.000 1.090 38 L CA 0.724 55.679 54.840 0.192 0.000 0.802 38 L CB -0.248 41.889 42.059 0.129 0.000 0.947 38 L HN 0.162 nan 8.230 nan 0.000 0.453 39 E N 0.759 121.046 120.200 0.145 0.000 2.072 39 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 39 E C 1.906 178.599 176.600 0.154 0.000 0.985 39 E CA 1.400 57.886 56.400 0.143 0.000 0.801 39 E CB 0.008 29.763 29.700 0.091 0.000 0.750 39 E HN 0.262 nan 8.360 nan 0.000 0.452 40 N N 0.672 119.433 118.700 0.103 0.000 2.058 40 N HA -0.183 4.557 4.740 -0.001 0.000 0.191 40 N C 1.693 177.226 175.510 0.039 0.000 1.037 40 N CA 1.419 54.507 53.050 0.063 0.000 0.848 40 N CB -0.459 38.048 38.487 0.033 0.000 1.021 40 N HN 0.363 nan 8.380 nan 0.000 0.422 41 E N -0.892 119.321 120.200 0.020 0.000 2.171 41 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 41 E C 0.665 177.049 176.600 -0.360 0.000 0.997 41 E CA 1.213 57.508 56.400 -0.175 0.000 0.810 41 E CB 0.009 29.599 29.700 -0.185 0.000 0.738 41 E HN 0.346 nan 8.360 nan 0.000 0.467 42 F N -0.811 119.173 119.950 0.056 0.000 2.746 42 F HA 0.179 4.705 4.527 -0.002 0.000 0.313 42 F C 1.790 177.711 175.800 0.203 0.000 1.095 42 F CA -0.031 58.048 58.000 0.132 0.000 1.224 42 F CB 0.324 39.356 39.000 0.053 0.000 1.060 42 F HN -0.089 nan 8.300 nan 0.000 0.584 43 K N 0.677 121.235 120.400 0.262 0.000 2.063 43 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 43 K C 2.276 178.963 176.600 0.144 0.000 1.048 43 K CA 1.748 58.151 56.287 0.194 0.000 0.928 43 K CB -1.197 31.379 32.500 0.126 0.000 0.713 43 K HN 0.164 nan 8.250 nan 0.000 0.442 44 G N 1.644 110.507 108.800 0.104 0.000 2.599 44 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.219 44 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.219 44 G C 1.540 176.490 174.900 0.083 0.000 1.193 44 G CA 1.408 46.551 45.100 0.072 0.000 0.778 44 G HN 0.391 nan 8.290 nan 0.000 0.589 45 R N 0.529 121.118 120.500 0.147 0.000 2.090 45 R HA 0.190 4.529 4.340 -0.001 0.000 0.228 45 R C 3.052 179.332 176.300 -0.033 0.000 1.110 45 R CA 0.916 57.097 56.100 0.134 0.000 0.973 45 R CB -0.402 30.092 30.300 0.324 0.000 0.869 45 R HN 0.357 nan 8.270 nan 0.000 0.440 46 A N 0.836 123.669 122.820 0.022 0.000 1.892 46 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 46 A C 2.239 179.779 177.584 -0.072 0.000 1.188 46 A CA 2.009 53.966 52.037 -0.134 0.000 0.631 46 A CB -0.695 18.368 19.000 0.105 0.000 0.822 46 A HN 0.241 nan 8.150 nan 0.000 0.447 47 S N -0.907 114.794 115.700 0.003 0.000 2.348 47 S HA -0.204 4.265 4.470 -0.001 0.000 0.221 47 S C 2.038 176.633 174.600 -0.008 0.000 1.033 47 S CA 1.562 59.765 58.200 0.004 0.000 1.010 47 S CB -0.362 62.851 63.200 0.022 0.000 0.891 47 S HN 0.784 nan 8.310 nan 0.000 0.442 48 E N 1.141 121.339 120.200 -0.004 0.000 2.048 48 E HA -0.215 4.135 4.350 -0.001 0.000 0.202 48 E C 1.961 178.561 176.600 -0.000 0.000 1.021 48 E CA 1.465 57.866 56.400 0.001 0.000 0.825 48 E CB -0.400 29.308 29.700 0.013 0.000 0.756 48 E HN 0.452 nan 8.360 nan 0.000 0.454 49 L N 0.384 121.590 121.223 -0.029 0.000 2.191 49 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 49 L C 2.857 179.761 176.870 0.056 0.000 1.103 49 L CA 1.333 56.196 54.840 0.039 0.000 0.769 49 L CB -0.492 41.516 42.059 -0.086 0.000 0.908 49 L HN 0.321 nan 8.230 nan 0.000 0.438 50 Q N 0.587 120.382 119.800 -0.009 0.000 2.049 50 Q HA -0.163 4.176 4.340 -0.001 0.000 0.198 50 Q C 2.290 178.264 176.000 -0.044 0.000 0.971 50 Q CA 1.571 57.362 55.803 -0.020 0.000 0.833 50 Q CB -0.061 28.667 28.738 -0.017 0.000 0.896 50 Q HN 0.227 nan 8.270 nan 0.000 0.434 51 R N -0.683 119.798 120.500 -0.032 0.000 2.075 51 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 51 R C 2.433 178.697 176.300 -0.059 0.000 1.126 51 R CA 1.599 57.677 56.100 -0.037 0.000 0.963 51 R CB -0.291 29.997 30.300 -0.020 0.000 0.858 51 R HN 0.391 nan 8.270 nan 0.000 0.435 52 M N 0.391 119.960 119.600 -0.052 0.000 2.144 52 M HA -0.222 4.257 4.480 -0.001 0.000 0.260 52 M C 2.026 178.185 176.300 -0.235 0.000 1.067 52 M CA 1.600 56.849 55.300 -0.084 0.000 1.095 52 M CB -0.030 32.579 32.600 0.015 0.000 1.365 52 M HN 0.090 nan 8.290 nan 0.000 0.406 53 E N -0.681 119.344 120.200 -0.292 0.000 2.152 53 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 53 E C 1.815 178.271 176.600 -0.240 0.000 0.983 53 E CA 1.856 58.005 56.400 -0.420 0.000 0.818 53 E CB 0.064 29.550 29.700 -0.356 0.000 0.758 53 E HN 0.631 nan 8.360 nan 0.000 0.467 54 T N -0.667 113.799 114.554 -0.147 0.000 2.976 54 T HA -0.096 4.253 4.350 -0.001 0.000 0.257 54 T C 1.595 176.243 174.700 -0.087 0.000 1.051 54 T CA 0.927 62.968 62.100 -0.099 0.000 1.141 54 T CB -0.206 68.622 68.868 -0.066 0.000 0.881 54 T HN 0.093 nan 8.240 nan 0.000 0.461 55 D N 1.319 121.668 120.400 -0.086 0.000 2.178 55 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 55 D C 2.001 178.250 176.300 -0.084 0.000 0.980 55 D CA 0.652 54.610 54.000 -0.070 0.000 0.842 55 D CB -0.227 40.539 40.800 -0.057 0.000 0.948 55 D HN 0.247 nan 8.370 nan 0.000 0.472 56 L N 0.502 121.648 121.223 -0.127 0.000 2.027 56 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 56 L C 2.651 179.455 176.870 -0.111 0.000 1.074 56 L CA 1.461 56.219 54.840 -0.138 0.000 0.745 56 L CB -1.125 40.789 42.059 -0.241 0.000 0.898 56 L HN 0.112 nan 8.230 nan 0.000 0.433 57 Q N -0.086 119.644 119.800 -0.117 0.000 2.077 57 Q HA -0.211 4.128 4.340 -0.001 0.000 0.206 57 Q C 2.173 178.138 176.000 -0.058 0.000 0.989 57 Q CA 2.543 58.297 55.803 -0.082 0.000 0.853 57 Q CB -0.319 28.374 28.738 -0.076 0.000 0.907 57 Q HN 0.537 nan 8.270 nan 0.000 0.418 58 A N 0.406 123.193 122.820 -0.055 0.000 1.948 58 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 58 A C 1.906 179.469 177.584 -0.035 0.000 1.177 58 A CA 1.935 53.949 52.037 -0.040 0.000 0.636 58 A CB -0.497 18.481 19.000 -0.037 0.000 0.815 58 A HN 0.399 nan 8.150 nan 0.000 0.449 59 K N -1.304 119.073 120.400 -0.039 0.000 2.103 59 K HA 0.017 4.336 4.320 -0.001 0.000 0.204 59 K C 2.000 178.583 176.600 -0.028 0.000 1.052 59 K CA 1.465 57.733 56.287 -0.032 0.000 0.945 59 K CB -0.231 32.249 32.500 -0.034 0.000 0.722 59 K HN 0.479 nan 8.250 nan 0.000 0.443 60 M N 0.917 120.497 119.600 -0.034 0.000 2.319 60 M HA -0.099 4.381 4.480 -0.001 0.000 0.265 60 M C 2.179 178.465 176.300 -0.023 0.000 1.068 60 M CA 1.178 56.461 55.300 -0.028 0.000 1.118 60 M CB 0.158 32.737 32.600 -0.034 0.000 1.395 60 M HN -0.010 nan 8.290 nan 0.000 0.435 61 K N 0.240 120.625 120.400 -0.025 0.000 2.057 61 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 61 K C 1.919 178.509 176.600 -0.016 0.000 1.050 61 K CA 1.161 57.435 56.287 -0.020 0.000 0.935 61 K CB 0.022 32.509 32.500 -0.022 0.000 0.715 61 K HN 0.212 nan 8.250 nan 0.000 0.439 62 K N 0.804 121.194 120.400 -0.017 0.000 2.296 62 K HA 0.019 4.338 4.320 -0.001 0.000 0.200 62 K C 2.142 178.735 176.600 -0.011 0.000 1.048 62 K CA 0.144 56.422 56.287 -0.014 0.000 0.966 62 K CB 0.182 32.673 32.500 -0.014 0.000 0.754 62 K HN 0.128 nan 8.250 nan 0.000 0.466 63 L N 0.692 121.907 121.223 -0.012 0.000 2.027 63 L HA -0.199 4.140 4.340 -0.001 0.000 0.206 63 L C 2.427 179.292 176.870 -0.008 0.000 1.074 63 L CA 1.251 56.085 54.840 -0.010 0.000 0.745 63 L CB -0.245 41.808 42.059 -0.010 0.000 0.898 63 L HN 0.199 nan 8.230 nan 0.000 0.433 64 Q N -0.748 119.047 119.800 -0.009 0.000 2.308 64 Q HA -0.217 4.122 4.340 -0.001 0.000 0.209 64 Q C 2.069 178.065 176.000 -0.007 0.000 0.985 64 Q CA 1.772 57.571 55.803 -0.008 0.000 0.881 64 Q CB -0.114 28.619 28.738 -0.009 0.000 0.917 64 Q HN 0.232 nan 8.270 nan 0.000 0.443 65 S N -1.337 114.359 115.700 -0.008 0.000 2.503 65 S HA 0.253 4.723 4.470 -0.001 0.000 0.217 65 S C 0.286 174.883 174.600 -0.006 0.000 0.999 65 S CA -0.104 58.092 58.200 -0.007 0.000 0.914 65 S CB 0.136 63.332 63.200 -0.008 0.000 0.782 65 S HN 0.323 nan 8.310 nan 0.000 0.520 66 M N 0.752 120.349 119.600 -0.006 0.000 2.478 66 M HA 0.350 4.830 4.480 -0.001 0.000 0.327 66 M C 0.807 177.104 176.300 -0.004 0.000 1.187 66 M CA -0.325 54.972 55.300 -0.005 0.000 1.022 66 M CB 1.170 33.767 32.600 -0.005 0.000 1.629 66 M HN -0.233 nan 8.290 nan 0.000 0.461 67 K N 1.365 121.763 120.400 -0.003 0.000 2.525 67 K HA 0.242 4.561 4.320 -0.001 0.000 0.192 67 K C -0.239 176.359 176.600 -0.002 0.000 1.029 67 K CA 0.329 56.614 56.287 -0.003 0.000 1.029 67 K CB -0.086 32.412 32.500 -0.002 0.000 0.814 67 K HN 0.855 nan 8.250 nan 0.000 0.503 68 A N -0.442 122.377 122.820 -0.002 0.000 2.435 68 A HA 0.161 4.481 4.320 -0.001 0.000 0.686 68 A C 0.311 177.894 177.584 -0.001 0.000 0.138 68 A CA 0.285 52.321 52.037 -0.002 0.000 0.024 68 A CB -1.382 17.617 19.000 -0.001 0.000 3.974 68 A HN 0.593 nan 8.150 nan 0.000 0.548 69 G N -0.174 108.626 108.800 -0.001 0.000 2.278 69 G HA2 0.467 4.426 3.960 -0.001 0.000 0.265 69 G HA3 0.467 4.426 3.960 -0.001 0.000 0.265 69 G C 0.967 175.866 174.900 -0.001 0.000 1.329 69 G CA 0.990 46.090 45.100 -0.001 0.000 1.017 69 G HN 2.258 nan 8.290 nan 0.000 0.472 70 S N -0.710 114.989 115.700 -0.001 0.000 2.368 70 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 70 S C 1.764 176.364 174.600 -0.001 0.000 1.029 70 S CA 2.446 60.646 58.200 -0.001 0.000 0.988 70 S CB -0.408 62.791 63.200 -0.001 0.000 0.838 70 S HN 0.495 nan 8.310 nan 0.000 0.462 71 D N 0.705 121.104 120.400 -0.002 0.000 2.149 71 D HA -0.019 4.620 4.640 -0.001 0.000 0.201 71 D C 2.157 178.456 176.300 -0.003 0.000 0.972 71 D CA 0.590 54.589 54.000 -0.002 0.000 0.835 71 D CB -0.371 40.427 40.800 -0.003 0.000 0.966 71 D HN 0.362 nan 8.370 nan 0.000 0.476 72 R N 0.542 121.041 120.500 -0.003 0.000 2.070 72 R HA -0.130 4.209 4.340 -0.001 0.000 0.233 72 R C 2.224 178.523 176.300 -0.002 0.000 1.137 72 R CA 2.019 58.117 56.100 -0.003 0.000 0.945 72 R CB -0.430 29.868 30.300 -0.003 0.000 0.845 72 R HN 0.275 nan 8.270 nan 0.000 0.430 73 T N -0.800 113.753 114.554 -0.001 0.000 2.881 73 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 73 T C 1.904 176.604 174.700 -0.000 0.000 1.068 73 T CA 0.882 62.982 62.100 -0.000 0.000 1.131 73 T CB -0.090 68.778 68.868 0.000 0.000 0.871 73 T HN 0.101 nan 8.240 nan 0.000 0.479 74 K N 0.402 120.802 120.400 -0.001 0.000 2.025 74 K HA 0.028 4.348 4.320 -0.001 0.000 0.207 74 K C 2.254 178.853 176.600 -0.002 0.000 1.049 74 K CA 1.047 57.334 56.287 -0.001 0.000 0.933 74 K CB -0.631 31.868 32.500 -0.001 0.000 0.714 74 K HN 0.350 nan 8.250 nan 0.000 0.438 75 L N 2.089 123.310 121.223 -0.003 0.000 2.042 75 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 75 L C 2.035 178.903 176.870 -0.004 0.000 1.076 75 L CA 1.764 56.601 54.840 -0.005 0.000 0.749 75 L CB -0.412 41.643 42.059 -0.007 0.000 0.893 75 L HN 0.211 nan 8.230 nan 0.000 0.432 76 E N -0.777 119.422 120.200 -0.003 0.000 2.085 76 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 76 E C 2.099 178.700 176.600 0.001 0.000 0.994 76 E CA 1.524 57.923 56.400 -0.001 0.000 0.801 76 E CB -0.047 29.653 29.700 0.000 0.000 0.743 76 E HN 0.409 nan 8.360 nan 0.000 0.453 77 K N 0.232 120.634 120.400 0.002 0.000 2.365 77 K HA -0.125 4.194 4.320 -0.001 0.000 0.199 77 K C 1.566 178.169 176.600 0.005 0.000 1.045 77 K CA 1.057 57.346 56.287 0.004 0.000 0.962 77 K CB 0.133 32.636 32.500 0.004 0.000 0.759 77 K HN 0.057 nan 8.250 nan 0.000 0.469 78 D N 0.018 120.420 120.400 0.002 0.000 2.149 78 D HA -0.084 4.556 4.640 -0.001 0.000 0.206 78 D C 1.690 177.991 176.300 0.002 0.000 0.967 78 D CA 0.733 54.733 54.000 0.002 0.000 0.848 78 D CB 0.118 40.917 40.800 -0.002 0.000 0.998 78 D HN -0.143 nan 8.370 nan 0.000 0.474 79 V N 0.598 120.510 119.914 -0.002 0.000 2.261 79 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 79 V C 2.562 178.661 176.094 0.009 0.000 1.047 79 V CA 1.626 63.924 62.300 -0.004 0.000 1.015 79 V CB -0.538 31.279 31.823 -0.009 0.000 0.642 79 V HN 0.232 nan 8.190 nan 0.000 0.446 80 M N 0.209 119.816 119.600 0.011 0.000 2.195 80 M HA -0.135 4.344 4.480 -0.001 0.000 0.260 80 M C 2.026 178.342 176.300 0.027 0.000 1.066 80 M CA 2.008 57.319 55.300 0.019 0.000 1.089 80 M CB -1.080 31.529 32.600 0.015 0.000 1.377 80 M HN 0.360 nan 8.290 nan 0.000 0.411 81 A N -1.831 121.003 122.820 0.023 0.000 1.975 81 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 81 A C 2.086 179.693 177.584 0.039 0.000 1.170 81 A CA 1.121 53.175 52.037 0.027 0.000 0.656 81 A CB -0.441 18.571 19.000 0.020 0.000 0.821 81 A HN 0.548 nan 8.150 nan 0.000 0.449 82 Q N -0.585 119.237 119.800 0.037 0.000 2.020 82 Q HA -0.075 4.264 4.340 -0.001 0.000 0.198 82 Q C 2.317 178.376 176.000 0.098 0.000 0.974 82 Q CA 1.039 56.872 55.803 0.050 0.000 0.829 82 Q CB -0.109 28.639 28.738 0.016 0.000 0.894 82 Q HN 0.579 nan 8.270 nan 0.000 0.433 83 R N 0.214 120.765 120.500 0.085 0.000 2.159 83 R HA -0.273 4.066 4.340 -0.001 0.000 0.249 83 R C 2.205 178.600 176.300 0.158 0.000 1.136 83 R CA 2.152 58.339 56.100 0.143 0.000 0.951 83 R CB -0.239 30.114 30.300 0.088 0.000 0.876 83 R HN 0.351 nan 8.270 nan 0.000 0.440 84 Q N -1.141 118.714 119.800 0.092 0.000 2.297 84 Q HA -0.070 4.269 4.340 -0.001 0.000 0.204 84 Q C 1.880 177.918 176.000 0.062 0.000 0.962 84 Q CA 1.399 57.241 55.803 0.066 0.000 0.879 84 Q CB 0.235 28.998 28.738 0.042 0.000 0.947 84 Q HN 0.278 nan 8.270 nan 0.000 0.462 85 T N -0.150 114.454 114.554 0.084 0.000 2.809 85 T HA -0.077 4.272 4.350 -0.001 0.000 0.260 85 T C 1.192 175.951 174.700 0.099 0.000 1.039 85 T CA 0.675 62.821 62.100 0.076 0.000 1.141 85 T CB -0.219 68.692 68.868 0.071 0.000 0.869 85 T HN 0.322 nan 8.240 nan 0.000 0.437 86 F N 2.171 122.120 119.950 -0.002 0.000 2.026 86 F HA -0.090 4.436 4.527 -0.001 0.000 0.296 86 F C 2.492 178.292 175.800 -0.001 0.000 1.133 86 F CA 1.523 59.518 58.000 -0.008 0.000 1.188 86 F CB -0.569 38.423 39.000 -0.014 0.000 0.968 86 F HN 0.149 nan 8.300 nan 0.000 0.476 87 A N 0.462 123.195 122.820 -0.144 0.000 1.917 87 A HA -0.336 3.983 4.320 -0.001 0.000 0.219 87 A C 2.270 179.742 177.584 -0.187 0.000 1.182 87 A CA 2.136 54.027 52.037 -0.243 0.000 0.633 87 A CB -1.319 17.653 19.000 -0.046 0.000 0.819 87 A HN 0.730 nan 8.150 nan 0.000 0.448 88 Q N -0.499 119.250 119.800 -0.085 0.000 2.167 88 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 88 Q C 1.810 177.774 176.000 -0.060 0.000 0.970 88 Q CA 1.691 57.463 55.803 -0.052 0.000 0.855 88 Q CB -0.226 28.504 28.738 -0.013 0.000 0.911 88 Q HN 0.664 nan 8.270 nan 0.000 0.438 89 K N 0.189 120.539 120.400 -0.083 0.000 2.103 89 K HA -0.013 4.306 4.320 -0.001 0.000 0.204 89 K C 2.162 178.708 176.600 -0.090 0.000 1.052 89 K CA 0.881 57.135 56.287 -0.056 0.000 0.945 89 K CB -0.037 32.452 32.500 -0.018 0.000 0.722 89 K HN 0.290 nan 8.250 nan 0.000 0.443 90 A N 1.473 124.119 122.820 -0.289 0.000 1.841 90 A HA -0.256 4.063 4.320 -0.001 0.000 0.214 90 A C 2.112 179.665 177.584 -0.053 0.000 1.195 90 A CA 1.566 53.438 52.037 -0.275 0.000 0.611 90 A CB -0.772 17.848 19.000 -0.634 0.000 0.835 90 A HN 0.331 nan 8.150 nan 0.000 0.443 91 Q N -0.780 118.962 119.800 -0.096 0.000 2.124 91 Q HA -0.323 4.016 4.340 -0.001 0.000 0.215 91 Q C 2.035 178.053 176.000 0.030 0.000 1.015 91 Q CA 2.689 58.477 55.803 -0.025 0.000 0.890 91 Q CB -0.401 28.314 28.738 -0.040 0.000 0.966 91 Q HN 0.660 nan 8.270 nan 0.000 0.412 92 A N -0.971 121.879 122.820 0.049 0.000 2.167 92 A HA -0.056 4.263 4.320 -0.001 0.000 0.214 92 A C 1.586 179.258 177.584 0.147 0.000 1.151 92 A CA 0.668 52.750 52.037 0.075 0.000 0.735 92 A CB -0.508 18.530 19.000 0.064 0.000 0.802 92 A HN 0.634 nan 8.150 nan 0.000 0.467 93 F N 0.319 120.280 119.950 0.018 0.000 2.317 93 F HA 0.090 4.617 4.527 -0.001 0.000 0.293 93 F C 1.920 177.733 175.800 0.021 0.000 1.085 93 F CA 1.503 59.552 58.000 0.080 0.000 1.390 93 F CB 0.073 39.114 39.000 0.069 0.000 1.077 93 F HN 0.203 nan 8.300 nan 0.000 0.517 94 E N 0.696 120.964 120.200 0.112 0.000 2.077 94 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 94 E C 2.110 178.637 176.600 -0.121 0.000 0.989 94 E CA 1.690 58.063 56.400 -0.046 0.000 0.800 94 E CB -0.271 29.447 29.700 0.029 0.000 0.746 94 E HN 0.547 nan 8.360 nan 0.000 0.452 95 Q N -0.354 119.416 119.800 -0.050 0.000 2.369 95 Q HA -0.087 4.253 4.340 -0.001 0.000 0.206 95 Q C 1.323 177.299 176.000 -0.041 0.000 0.963 95 Q CA 0.776 56.553 55.803 -0.042 0.000 0.894 95 Q CB 0.250 28.982 28.738 -0.009 0.000 0.965 95 Q HN 0.239 nan 8.270 nan 0.000 0.475 96 D N -0.007 120.370 120.400 -0.038 0.000 2.197 96 D HA -0.046 4.593 4.640 -0.001 0.000 0.212 96 D C 1.706 177.962 176.300 -0.073 0.000 0.963 96 D CA 0.599 54.631 54.000 0.054 0.000 0.864 96 D CB 0.292 41.217 40.800 0.208 0.000 1.009 96 D HN 0.056 nan 8.370 nan 0.000 0.479 97 R N 0.661 120.818 120.500 -0.572 0.000 2.082 97 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 97 R C 2.312 178.357 176.300 -0.426 0.000 1.136 97 R CA 1.778 57.291 56.100 -0.980 0.000 0.935 97 R CB -0.312 29.331 30.300 -1.095 0.000 0.842 97 R HN 0.075 nan 8.270 nan 0.000 0.430 98 A N 0.694 123.348 122.820 -0.277 0.000 1.892 98 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 98 A C 2.188 179.713 177.584 -0.099 0.000 1.188 98 A CA 1.789 53.733 52.037 -0.155 0.000 0.631 98 A CB -0.647 18.288 19.000 -0.108 0.000 0.822 98 A HN 0.361 nan 8.150 nan 0.000 0.447 99 R N -1.412 119.044 120.500 -0.072 0.000 2.119 99 R HA -0.038 4.301 4.340 -0.001 0.000 0.222 99 R C 2.222 178.520 176.300 -0.004 0.000 1.088 99 R CA 0.696 56.781 56.100 -0.025 0.000 0.984 99 R CB -0.130 30.166 30.300 -0.007 0.000 0.884 99 R HN 0.330 nan 8.270 nan 0.000 0.447 100 R N -0.204 120.300 120.500 0.006 0.000 2.075 100 R HA 0.077 4.416 4.340 -0.001 0.000 0.226 100 R C 2.293 178.610 176.300 0.027 0.000 1.114 100 R CA 0.950 57.085 56.100 0.060 0.000 0.972 100 R CB -0.674 29.744 30.300 0.197 0.000 0.869 100 R HN 0.117 nan 8.270 nan 0.000 0.437 101 S N 1.667 117.349 115.700 -0.029 0.000 2.365 101 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 101 S C 1.725 176.334 174.600 0.015 0.000 1.039 101 S CA 1.442 59.632 58.200 -0.018 0.000 1.033 101 S CB -0.306 62.852 63.200 -0.069 0.000 0.887 101 S HN 0.314 nan 8.310 nan 0.000 0.447 102 N N 0.936 119.634 118.700 -0.003 0.000 2.036 102 N HA -0.155 4.584 4.740 -0.001 0.000 0.195 102 N C 1.685 177.212 175.510 0.029 0.000 1.037 102 N CA 1.660 54.716 53.050 0.009 0.000 0.855 102 N CB -0.356 38.127 38.487 -0.007 0.000 1.033 102 N HN 0.515 nan 8.380 nan 0.000 0.423 103 E N 0.181 120.396 120.200 0.026 0.000 2.051 103 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 103 E C 1.816 178.437 176.600 0.037 0.000 0.991 103 E CA 0.952 57.369 56.400 0.029 0.000 0.799 103 E CB 0.010 29.725 29.700 0.025 0.000 0.748 103 E HN 0.351 nan 8.360 nan 0.000 0.449 104 E N 0.524 120.748 120.200 0.040 0.000 2.150 104 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 104 E C 1.990 178.623 176.600 0.054 0.000 0.985 104 E CA 0.464 56.883 56.400 0.032 0.000 0.814 104 E CB -0.181 29.535 29.700 0.026 0.000 0.752 104 E HN 0.178 nan 8.360 nan 0.000 0.466 105 R N 0.583 121.159 120.500 0.127 0.000 2.097 105 R HA -0.157 4.182 4.340 -0.001 0.000 0.236 105 R C 2.379 178.800 176.300 0.201 0.000 1.135 105 R CA 1.933 58.192 56.100 0.265 0.000 0.934 105 R CB -0.817 29.599 30.300 0.194 0.000 0.846 105 R HN 0.244 nan 8.270 nan 0.000 0.431 106 G N 0.794 109.659 108.800 0.109 0.000 2.446 106 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 106 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 106 G C 1.529 176.464 174.900 0.059 0.000 1.168 106 G CA 1.056 46.202 45.100 0.077 0.000 0.771 106 G HN 0.310 nan 8.290 nan 0.000 0.551 107 K N -0.288 120.133 120.400 0.036 0.000 2.103 107 K HA 0.071 4.390 4.320 -0.001 0.000 0.207 107 K C 2.508 179.104 176.600 -0.006 0.000 1.048 107 K CA 0.796 57.089 56.287 0.009 0.000 0.930 107 K CB -0.248 32.248 32.500 -0.005 0.000 0.716 107 K HN 0.317 nan 8.250 nan 0.000 0.444 108 L N -0.485 120.725 121.223 -0.023 0.000 2.072 108 L HA -0.157 4.182 4.340 -0.001 0.000 0.205 108 L C 2.160 179.036 176.870 0.010 0.000 1.079 108 L CA 0.634 55.419 54.840 -0.092 0.000 0.752 108 L CB -0.445 41.413 42.059 -0.335 0.000 0.906 108 L HN -0.009 nan 8.230 nan 0.000 0.436 109 V N -0.217 119.771 119.914 0.124 0.000 2.231 109 V HA -0.391 3.728 4.120 -0.001 0.000 0.250 109 V C 2.626 178.759 176.094 0.066 0.000 1.058 109 V CA 2.635 65.016 62.300 0.135 0.000 1.022 109 V CB -0.634 31.273 31.823 0.141 0.000 0.640 109 V HN 0.475 nan 8.190 nan 0.000 0.445 110 T N -1.020 113.560 114.554 0.043 0.000 2.720 110 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 110 T C 2.044 176.753 174.700 0.014 0.000 1.037 110 T CA 1.676 63.791 62.100 0.024 0.000 1.144 110 T CB -0.202 68.677 68.868 0.017 0.000 0.864 110 T HN 0.406 nan 8.240 nan 0.000 0.444 111 R N -0.067 120.436 120.500 0.005 0.000 2.092 111 R HA 0.135 4.475 4.340 -0.001 0.000 0.231 111 R C 2.355 178.654 176.300 -0.002 0.000 1.119 111 R CA 0.977 57.073 56.100 -0.006 0.000 0.970 111 R CB -0.251 30.034 30.300 -0.024 0.000 0.864 111 R HN 0.387 nan 8.270 nan 0.000 0.440 112 I N 0.642 121.216 120.570 0.007 0.000 2.286 112 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 112 I C 2.155 178.285 176.117 0.021 0.000 1.104 112 I CA 1.012 62.322 61.300 0.017 0.000 1.397 112 I CB -0.094 37.932 38.000 0.043 0.000 1.072 112 I HN 0.147 nan 8.210 nan 0.000 0.417 113 Q N -0.035 119.780 119.800 0.026 0.000 2.170 113 Q HA -0.166 4.174 4.340 -0.001 0.000 0.203 113 Q C 2.184 178.192 176.000 0.012 0.000 0.976 113 Q CA 1.745 57.560 55.803 0.021 0.000 0.858 113 Q CB -0.699 28.052 28.738 0.022 0.000 0.907 113 Q HN 0.474 nan 8.270 nan 0.000 0.433 114 T N 1.114 115.674 114.554 0.009 0.000 2.857 114 T HA 0.006 4.355 4.350 -0.001 0.000 0.266 114 T C 1.906 176.608 174.700 0.003 0.000 1.048 114 T CA 1.067 63.170 62.100 0.005 0.000 1.139 114 T CB -0.125 68.745 68.868 0.002 0.000 0.874 114 T HN 0.398 nan 8.240 nan 0.000 0.455 115 A N 1.131 123.952 122.820 0.003 0.000 1.902 115 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 115 A C 2.551 180.137 177.584 0.004 0.000 1.181 115 A CA 1.363 53.401 52.037 0.002 0.000 0.623 115 A CB -1.069 17.931 19.000 0.000 0.000 0.818 115 A HN 0.342 nan 8.150 nan 0.000 0.443 116 V N 0.351 120.269 119.914 0.007 0.000 2.343 116 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 116 V C 2.560 178.656 176.094 0.004 0.000 1.051 116 V CA 2.452 64.756 62.300 0.007 0.000 1.036 116 V CB -0.676 31.154 31.823 0.011 0.000 0.654 116 V HN 0.747 nan 8.190 nan 0.000 0.451 117 K N 0.452 120.854 120.400 0.004 0.000 2.032 117 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 117 K C 2.479 179.079 176.600 0.001 0.000 1.048 117 K CA 2.040 58.329 56.287 0.003 0.000 0.927 117 K CB -0.377 32.125 32.500 0.003 0.000 0.712 117 K HN 0.488 nan 8.250 nan 0.000 0.441 118 S N -0.033 115.667 115.700 0.001 0.000 2.355 118 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 118 S C 2.032 176.631 174.600 -0.001 0.000 1.031 118 S CA 1.384 59.584 58.200 -0.000 0.000 0.993 118 S CB -0.415 62.785 63.200 -0.001 0.000 0.859 118 S HN 0.191 nan 8.310 nan 0.000 0.453 119 V N 2.510 122.424 119.914 -0.000 0.000 2.407 119 V HA -0.117 4.003 4.120 -0.001 0.000 0.248 119 V C 3.113 179.206 176.094 -0.002 0.000 1.055 119 V CA 1.722 64.021 62.300 -0.001 0.000 1.049 119 V CB -1.546 30.276 31.823 -0.001 0.000 0.662 119 V HN 0.686 nan 8.190 nan 0.000 0.455 120 A N 0.450 123.270 122.820 -0.001 0.000 1.877 120 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 120 A C 2.075 179.658 177.584 -0.002 0.000 1.186 120 A CA 2.042 54.078 52.037 -0.002 0.000 0.620 120 A CB -0.622 18.378 19.000 -0.001 0.000 0.822 120 A HN 0.598 nan 8.150 nan 0.000 0.443 121 N N 0.141 118.840 118.700 -0.001 0.000 2.188 121 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 121 N C 1.984 177.493 175.510 -0.002 0.000 1.018 121 N CA 1.627 54.676 53.050 -0.001 0.000 0.858 121 N CB -0.458 38.029 38.487 -0.001 0.000 0.989 121 N HN 0.576 nan 8.380 nan 0.000 0.426 122 S N 0.263 115.962 115.700 -0.002 0.000 2.481 122 S HA -0.033 4.437 4.470 -0.001 0.000 0.231 122 S C 1.213 175.812 174.600 -0.002 0.000 0.996 122 S CA 0.738 58.936 58.200 -0.002 0.000 0.942 122 S CB 0.070 63.269 63.200 -0.002 0.000 0.768 122 S HN 0.329 nan 8.310 nan 0.000 0.520 123 Q N -0.057 119.741 119.800 -0.003 0.000 2.139 123 Q HA 0.205 4.544 4.340 -0.001 0.000 0.219 123 Q C -0.874 175.124 176.000 -0.004 0.000 0.805 123 Q CA -0.032 55.769 55.803 -0.003 0.000 1.024 123 Q CB 0.758 29.494 28.738 -0.004 0.000 1.163 123 Q HN 0.390 nan 8.270 nan 0.000 0.485 124 D N 0.762 121.160 120.400 -0.003 0.000 2.870 124 D HA -0.185 4.454 4.640 -0.001 0.000 0.228 124 D C -0.406 175.892 176.300 -0.003 0.000 1.147 124 D CA 0.899 54.898 54.000 -0.003 0.000 0.757 124 D CB -1.344 39.454 40.800 -0.003 0.000 1.091 124 D HN 0.407 nan 8.370 nan 0.000 0.429 125 I N 0.715 121.283 120.570 -0.004 0.000 2.474 125 I HA 0.048 4.217 4.170 -0.001 0.000 0.287 125 I C 1.547 177.662 176.117 -0.004 0.000 1.048 125 I CA -0.140 61.157 61.300 -0.005 0.000 1.383 125 I CB 0.884 38.880 38.000 -0.005 0.000 1.412 125 I HN -0.196 nan 8.210 nan 0.000 0.531 126 D N 4.811 125.208 120.400 -0.004 0.000 2.380 126 D HA 0.235 4.875 4.640 -0.001 0.000 0.212 126 D C 0.030 176.328 176.300 -0.003 0.000 1.021 126 D CA 0.756 54.754 54.000 -0.003 0.000 0.884 126 D CB 1.380 42.178 40.800 -0.003 0.000 1.001 126 D HN 0.193 nan 8.370 nan 0.000 0.506 127 L N 1.559 122.779 121.223 -0.005 0.000 2.516 127 L HA 0.277 4.616 4.340 -0.001 0.000 0.267 127 L C -1.651 175.215 176.870 -0.007 0.000 0.957 127 L CA -0.458 54.379 54.840 -0.005 0.000 0.860 127 L CB 2.622 44.678 42.059 -0.005 0.000 1.265 127 L HN -0.361 nan 8.230 nan 0.000 0.403 128 V N 5.424 125.334 119.914 -0.005 0.000 2.311 128 V HA 0.347 4.466 4.120 -0.001 0.000 0.275 128 V C 0.232 176.323 176.094 -0.006 0.000 1.022 128 V CA -0.500 61.797 62.300 -0.006 0.000 0.830 128 V CB 1.692 33.514 31.823 -0.003 0.000 1.012 128 V HN 0.456 nan 8.190 nan 0.000 0.452 129 V N 3.730 123.638 119.914 -0.010 0.000 2.644 129 V HA 0.340 4.459 4.120 -0.001 0.000 0.295 129 V C 0.211 176.300 176.094 -0.009 0.000 1.053 129 V CA -0.826 61.469 62.300 -0.010 0.000 0.987 129 V CB 1.665 33.481 31.823 -0.012 0.000 1.006 129 V HN 0.735 nan 8.190 nan 0.000 0.472 130 D N 2.431 122.826 120.400 -0.007 0.000 2.390 130 D HA 0.255 4.895 4.640 -0.001 0.000 0.249 130 D C 0.979 177.274 176.300 -0.009 0.000 1.144 130 D CA 0.336 54.332 54.000 -0.006 0.000 0.880 130 D CB 1.906 42.702 40.800 -0.008 0.000 1.182 130 D HN 0.654 nan 8.370 nan 0.000 0.451 131 A N 3.895 126.710 122.820 -0.008 0.000 1.978 131 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 131 A C 1.943 179.523 177.584 -0.006 0.000 1.170 131 A CA 1.185 53.216 52.037 -0.009 0.000 0.636 131 A CB -0.376 18.619 19.000 -0.007 0.000 0.810 131 A HN 0.555 nan 8.150 nan 0.000 0.448 132 N N 0.291 118.987 118.700 -0.007 0.000 2.171 132 N HA -0.257 4.482 4.740 -0.001 0.000 0.200 132 N C 1.437 176.944 175.510 -0.005 0.000 0.991 132 N CA 2.101 55.146 53.050 -0.008 0.000 0.906 132 N CB -0.417 38.061 38.487 -0.014 0.000 1.060 132 N HN 0.498 nan 8.380 nan 0.000 0.510 133 A N -0.837 121.980 122.820 -0.006 0.000 2.275 133 A HA 0.309 4.628 4.320 -0.001 0.000 0.212 133 A C 0.178 177.763 177.584 0.002 0.000 1.201 133 A CA -0.135 51.900 52.037 -0.003 0.000 0.843 133 A CB 0.526 19.524 19.000 -0.005 0.000 0.873 133 A HN 0.019 nan 8.150 nan 0.000 0.492 134 V N -0.127 119.788 119.914 0.002 0.000 2.409 134 V HA 0.509 4.628 4.120 -0.001 0.000 0.291 134 V C 0.945 177.052 176.094 0.023 0.000 1.020 134 V CA 0.143 62.446 62.300 0.005 0.000 0.848 134 V CB 1.279 33.092 31.823 -0.017 0.000 0.990 134 V HN 0.346 nan 8.190 nan 0.000 0.430 135 A N 4.685 127.535 122.820 0.050 0.000 2.169 135 A HA 0.378 4.697 4.320 -0.001 0.000 0.210 135 A C 0.189 177.869 177.584 0.160 0.000 1.168 135 A CA 0.498 52.582 52.037 0.078 0.000 0.813 135 A CB 0.167 19.209 19.000 0.069 0.000 0.861 135 A HN 0.923 nan 8.150 nan 0.000 0.481 136 Y N 0.297 120.596 120.300 -0.001 0.000 2.521 136 Y HA 0.394 4.943 4.550 -0.000 0.000 0.326 136 Y C -2.076 173.824 175.900 0.000 0.000 1.176 136 Y CA -1.217 56.883 58.100 -0.000 0.000 1.079 136 Y CB 0.983 39.443 38.460 -0.000 0.000 1.341 136 Y HN 0.305 nan 8.280 nan 0.000 0.456 137 N N 3.207 121.185 118.700 -1.203 0.000 2.308 137 N HA 0.402 5.141 4.740 -0.001 0.000 0.283 137 N C -1.514 173.405 175.510 -0.986 0.000 1.105 137 N CA -0.577 51.922 53.050 -0.919 0.000 0.840 137 N CB 2.132 40.391 38.487 -0.379 0.000 1.633 137 N HN 0.632 nan 8.380 nan 0.000 0.476 138 S N 0.551 115.943 115.700 -0.514 0.000 2.608 138 S HA 0.142 4.611 4.470 -0.001 0.000 0.261 138 S C 1.288 175.796 174.600 -0.153 0.000 1.314 138 S CA -0.092 57.973 58.200 -0.225 0.000 0.992 138 S CB 0.704 63.886 63.200 -0.030 0.000 0.935 138 S HN 0.733 nan 8.310 nan 0.000 0.564 139 S N -0.394 115.268 115.700 -0.064 0.000 2.527 139 S HA -0.036 4.434 4.470 -0.001 0.000 0.222 139 S C 0.888 175.466 174.600 -0.038 0.000 0.985 139 S CA 0.387 58.558 58.200 -0.047 0.000 0.921 139 S CB -0.560 62.633 63.200 -0.011 0.000 0.772 139 S HN 0.876 nan 8.310 nan 0.000 0.529 140 D N 1.136 121.516 120.400 -0.033 0.000 2.339 140 D HA 0.063 4.702 4.640 -0.001 0.000 0.217 140 D C 0.026 176.306 176.300 -0.034 0.000 1.050 140 D CA -0.180 53.805 54.000 -0.025 0.000 0.856 140 D CB -0.199 40.594 40.800 -0.012 0.000 0.922 140 D HN 0.264 nan 8.370 nan 0.000 0.518 141 V N 1.220 121.102 119.914 -0.054 0.000 2.334 141 V HA 0.104 4.223 4.120 -0.001 0.000 0.267 141 V C 0.457 176.518 176.094 -0.055 0.000 1.040 141 V CA -1.003 61.264 62.300 -0.055 0.000 0.866 141 V CB 0.870 32.646 31.823 -0.079 0.000 1.019 141 V HN 0.025 nan 8.190 nan 0.000 0.468 142 K N 3.737 124.115 120.400 -0.037 0.000 2.451 142 K HA 0.040 4.360 4.320 -0.001 0.000 0.280 142 K C 0.041 176.623 176.600 -0.030 0.000 1.020 142 K CA -0.165 56.104 56.287 -0.030 0.000 1.008 142 K CB 0.401 32.889 32.500 -0.020 0.000 0.917 142 K HN 0.661 nan 8.250 nan 0.000 0.478 143 D N 5.314 125.697 120.400 -0.028 0.000 2.380 143 D HA 0.057 4.696 4.640 -0.001 0.000 0.230 143 D C 0.614 176.905 176.300 -0.013 0.000 1.154 143 D CA -0.378 53.609 54.000 -0.022 0.000 0.859 143 D CB 0.490 41.278 40.800 -0.021 0.000 1.045 143 D HN 0.573 nan 8.370 nan 0.000 0.495 144 I N 0.912 121.476 120.570 -0.010 0.000 3.812 144 I HA 0.094 4.263 4.170 -0.001 0.000 0.319 144 I C 1.127 177.243 176.117 -0.001 0.000 1.353 144 I CA -0.444 60.852 61.300 -0.006 0.000 1.170 144 I CB -0.021 37.975 38.000 -0.005 0.000 1.057 144 I HN 0.017 nan 8.210 nan 0.000 0.411 145 T N 1.642 116.196 114.554 -0.000 0.000 2.746 145 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 145 T C 2.155 176.857 174.700 0.005 0.000 1.039 145 T CA 2.001 64.104 62.100 0.005 0.000 1.142 145 T CB -0.060 68.812 68.868 0.007 0.000 0.866 145 T HN 0.655 nan 8.240 nan 0.000 0.444 146 A N 1.770 124.591 122.820 0.002 0.000 1.898 146 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 146 A C 2.093 179.677 177.584 -0.000 0.000 1.181 146 A CA 1.575 53.613 52.037 0.001 0.000 0.620 146 A CB -0.534 18.466 19.000 0.000 0.000 0.819 146 A HN 0.335 nan 8.150 nan 0.000 0.442 147 D N -0.337 120.062 120.400 -0.001 0.000 2.178 147 D HA -0.074 4.566 4.640 -0.001 0.000 0.202 147 D C 2.031 178.331 176.300 -0.001 0.000 0.974 147 D CA 1.174 55.173 54.000 -0.002 0.000 0.841 147 D CB -0.275 40.524 40.800 -0.002 0.000 0.953 147 D HN 0.224 nan 8.370 nan 0.000 0.478 148 V N 1.047 120.961 119.914 0.001 0.000 2.307 148 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 148 V C 2.437 178.531 176.094 0.001 0.000 1.045 148 V CA 0.853 63.154 62.300 0.002 0.000 1.024 148 V CB -0.388 31.439 31.823 0.006 0.000 0.651 148 V HN 0.136 nan 8.190 nan 0.000 0.449 149 L N 0.535 121.758 121.223 0.001 0.000 2.013 149 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 149 L C 2.336 179.203 176.870 -0.005 0.000 1.073 149 L CA 2.006 56.845 54.840 -0.002 0.000 0.753 149 L CB -0.836 41.223 42.059 -0.001 0.000 0.890 149 L HN 0.233 nan 8.230 nan 0.000 0.432 150 K N -1.335 119.063 120.400 -0.004 0.000 2.360 150 K HA -0.173 4.146 4.320 -0.001 0.000 0.201 150 K C 1.753 178.349 176.600 -0.006 0.000 1.046 150 K CA 0.913 57.197 56.287 -0.005 0.000 0.945 150 K CB 0.037 32.535 32.500 -0.004 0.000 0.750 150 K HN 0.314 nan 8.250 nan 0.000 0.464 151 Q N 0.195 119.992 119.800 -0.005 0.000 2.281 151 Q HA 0.087 4.426 4.340 -0.001 0.000 0.215 151 Q C -0.411 175.584 176.000 -0.007 0.000 0.867 151 Q CA 0.044 55.844 55.803 -0.005 0.000 0.940 151 Q CB 0.817 29.553 28.738 -0.003 0.000 1.111 151 Q HN -0.099 nan 8.270 nan 0.000 0.513 152 V N 2.021 121.929 119.914 -0.009 0.000 2.540 152 V HA 0.033 4.152 4.120 -0.001 0.000 0.297 152 V C 0.386 176.470 176.094 -0.016 0.000 1.024 152 V CA 0.518 62.810 62.300 -0.013 0.000 1.105 152 V CB 0.707 32.519 31.823 -0.019 0.000 0.938 152 V HN 0.147 nan 8.190 nan 0.000 0.482 153 K N 0.000 120.391 120.400 -0.016 0.000 2.780 153 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 153 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 153 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543