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 2vby_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 0.000 0.000 0.831 5 L N 2.843 124.063 121.223 -0.005 0.000 2.502 5 L HA 0.352 4.689 4.340 -0.006 0.000 0.249 5 L C -0.059 176.808 176.870 -0.006 0.000 1.446 5 L CA -0.044 54.792 54.840 -0.006 0.000 0.887 5 L CB 1.052 43.104 42.059 -0.010 0.000 1.126 5 L HN 0.855 nan 8.230 nan 0.000 0.509 6 D N 0.780 121.178 120.400 -0.003 0.000 3.167 6 D HA -0.217 4.419 4.640 -0.006 0.000 0.232 6 D C 1.208 177.506 176.300 -0.003 0.000 1.231 6 D CA 0.874 54.873 54.000 -0.002 0.000 0.845 6 D CB 0.687 41.488 40.800 0.001 0.000 1.157 6 D HN 0.614 nan 8.370 nan 0.000 0.576 7 D N 3.905 124.303 120.400 -0.004 0.000 2.417 7 D HA -0.190 4.447 4.640 -0.006 0.000 0.240 7 D C 1.126 177.425 176.300 -0.002 0.000 1.062 7 D CA -0.029 53.968 54.000 -0.005 0.000 0.959 7 D CB 0.105 40.902 40.800 -0.006 0.000 0.877 7 D HN 0.402 nan 8.370 nan 0.000 0.528 8 I N 1.453 122.023 120.570 0.000 0.000 2.400 8 I HA -0.145 4.021 4.170 -0.006 0.000 0.248 8 I C 1.637 177.757 176.117 0.004 0.000 1.109 8 I CA 0.634 61.936 61.300 0.003 0.000 1.425 8 I CB -0.840 37.162 38.000 0.004 0.000 1.094 8 I HN -0.089 nan 8.210 nan 0.000 0.425 9 D N 0.473 120.875 120.400 0.003 0.000 2.182 9 D HA -0.210 4.426 4.640 -0.006 0.000 0.201 9 D C 2.293 178.592 176.300 -0.001 0.000 0.986 9 D CA 0.925 54.927 54.000 0.004 0.000 0.847 9 D CB -0.157 40.645 40.800 0.002 0.000 0.942 9 D HN 0.198 nan 8.370 nan 0.000 0.467 10 R N 0.178 120.674 120.500 -0.006 0.000 2.066 10 R HA -0.054 4.282 4.340 -0.006 0.000 0.232 10 R C 2.160 178.454 176.300 -0.009 0.000 1.131 10 R CA 0.869 56.962 56.100 -0.013 0.000 0.955 10 R CB -0.017 30.273 30.300 -0.017 0.000 0.851 10 R HN 0.128 nan 8.270 nan 0.000 0.432 11 I N 0.887 121.456 120.570 -0.002 0.000 2.394 11 I HA -0.242 3.924 4.170 -0.006 0.000 0.251 11 I C 2.197 178.320 176.117 0.009 0.000 1.136 11 I CA 1.142 62.444 61.300 0.003 0.000 1.425 11 I CB -1.011 36.992 38.000 0.005 0.000 1.079 11 I HN 0.263 nan 8.210 nan 0.000 0.425 12 L N 1.057 122.286 121.223 0.011 0.000 1.970 12 L HA -0.197 4.139 4.340 -0.006 0.000 0.212 12 L C 2.864 179.748 176.870 0.024 0.000 1.071 12 L CA 1.753 56.605 54.840 0.020 0.000 0.751 12 L CB -0.867 41.205 42.059 0.023 0.000 0.889 12 L HN 0.193 nan 8.230 nan 0.000 0.432 13 V N -2.350 117.571 119.914 0.013 0.000 2.490 13 V HA -0.224 3.892 4.120 -0.006 0.000 0.250 13 V C 2.565 178.664 176.094 0.008 0.000 1.061 13 V CA 1.368 63.672 62.300 0.007 0.000 1.064 13 V CB -0.910 30.907 31.823 -0.010 0.000 0.670 13 V HN 0.397 nan 8.190 nan 0.000 0.461 14 R N 0.057 120.559 120.500 0.005 0.000 2.073 14 R HA -0.104 4.232 4.340 -0.006 0.000 0.234 14 R C 2.367 178.680 176.300 0.022 0.000 1.134 14 R CA 1.558 57.663 56.100 0.009 0.000 0.952 14 R CB -0.574 29.730 30.300 0.007 0.000 0.850 14 R HN 0.490 nan 8.270 nan 0.000 0.433 15 E N 1.148 121.362 120.200 0.024 0.000 2.058 15 E HA -0.110 4.236 4.350 -0.006 0.000 0.194 15 E C 2.123 178.750 176.600 0.045 0.000 0.997 15 E CA 0.967 57.386 56.400 0.031 0.000 0.801 15 E CB -0.230 29.487 29.700 0.028 0.000 0.746 15 E HN 0.295 nan 8.360 nan 0.000 0.450 16 L N -0.186 121.072 121.223 0.057 0.000 2.217 16 L HA -0.040 4.296 4.340 -0.006 0.000 0.211 16 L C 2.249 179.164 176.870 0.075 0.000 1.107 16 L CA 0.778 55.672 54.840 0.090 0.000 0.783 16 L CB -0.379 41.750 42.059 0.117 0.000 0.919 16 L HN 0.062 nan 8.230 nan 0.000 0.442 17 A N 0.111 122.957 122.820 0.043 0.000 1.872 17 A HA -0.069 4.248 4.320 -0.006 0.000 0.214 17 A C 2.461 180.071 177.584 0.043 0.000 1.187 17 A CA 1.415 53.472 52.037 0.033 0.000 0.614 17 A CB -0.499 18.515 19.000 0.023 0.000 0.826 17 A HN 0.353 nan 8.150 nan 0.000 0.442 18 A N -1.446 121.400 122.820 0.042 0.000 2.066 18 A HA 0.118 4.434 4.320 -0.006 0.000 0.218 18 A C 0.673 178.284 177.584 0.045 0.000 1.157 18 A CA 1.562 53.623 52.037 0.040 0.000 0.670 18 A CB -0.110 18.910 19.000 0.033 0.000 0.804 18 A HN 0.422 nan 8.150 nan 0.000 0.453 19 D N -2.440 117.992 120.400 0.054 0.000 2.365 19 D HA 0.405 5.041 4.640 -0.006 0.000 0.235 19 D C 0.562 176.912 176.300 0.083 0.000 1.368 19 D CA 0.328 54.363 54.000 0.058 0.000 1.001 19 D CB 0.634 41.459 40.800 0.041 0.000 1.364 19 D HN -0.032 nan 8.370 nan 0.000 0.577 20 G N 2.200 111.065 108.800 0.109 0.000 2.985 20 G HA2 -0.044 3.912 3.960 -0.006 0.000 0.209 20 G HA3 -0.044 3.912 3.960 -0.006 0.000 0.209 20 G C 1.192 176.159 174.900 0.112 0.000 1.165 20 G CA -0.006 45.210 45.100 0.194 0.000 0.776 20 G HN 0.369 nan 8.290 nan 0.000 0.541 21 R N -0.095 120.436 120.500 0.051 0.000 2.254 21 R HA 0.355 4.691 4.340 -0.006 0.000 0.193 21 R C 1.441 177.738 176.300 -0.005 0.000 0.929 21 R CA 0.292 56.392 56.100 -0.000 0.000 1.038 21 R CB 0.135 30.436 30.300 0.000 0.000 1.009 21 R HN 0.244 nan 8.270 nan 0.000 0.512 22 A N 1.924 124.753 122.820 0.016 0.000 2.611 22 A HA -0.107 4.209 4.320 -0.006 0.000 0.239 22 A C 0.092 177.674 177.584 -0.003 0.000 0.995 22 A CA 0.828 52.873 52.037 0.012 0.000 0.813 22 A CB -0.086 nan 19.000 nan 0.000 0.880 22 A HN 0.257 nan 8.150 nan 0.000 0.481 23 T N 3.591 118.141 114.554 -0.007 0.000 2.925 23 T HA 0.481 4.827 4.350 -0.006 0.000 0.285 23 T C 1.623 176.315 174.700 -0.014 0.000 1.021 23 T CA -0.857 61.231 62.100 -0.019 0.000 1.042 23 T CB 0.975 69.832 68.868 -0.019 0.000 1.037 23 T HN 0.425 nan 8.240 nan 0.000 0.481 24 L N 1.298 122.508 121.223 -0.021 0.000 2.103 24 L HA -0.197 4.139 4.340 -0.006 0.000 0.215 24 L C 2.675 179.543 176.870 -0.004 0.000 1.080 24 L CA 2.288 57.121 54.840 -0.012 0.000 0.764 24 L CB -2.346 39.703 42.059 -0.016 0.000 0.890 24 L HN 0.911 nan 8.230 nan 0.000 0.435 25 S N 0.244 115.941 115.700 -0.006 0.000 2.331 25 S HA -0.161 4.305 4.470 -0.006 0.000 0.208 25 S C 2.150 176.750 174.600 0.000 0.000 1.032 25 S CA 1.536 59.734 58.200 -0.002 0.000 0.991 25 S CB -0.802 62.396 63.200 -0.004 0.000 0.980 25 S HN 0.377 nan 8.310 nan 0.000 0.433 26 E N 1.709 121.909 120.200 0.000 0.000 2.277 26 E HA -0.221 4.125 4.350 -0.006 0.000 0.216 26 E C 1.973 178.577 176.600 0.006 0.000 1.068 26 E CA 1.938 58.340 56.400 0.003 0.000 0.866 26 E CB -1.520 28.182 29.700 0.003 0.000 0.749 26 E HN 0.644 nan 8.360 nan 0.000 0.465 27 L N -0.674 120.554 121.223 0.008 0.000 1.937 27 L HA -0.070 4.267 4.340 -0.006 0.000 0.213 27 L C 3.194 180.070 176.870 0.010 0.000 1.077 27 L CA 1.332 56.179 54.840 0.012 0.000 0.758 27 L CB -0.870 41.199 42.059 0.016 0.000 0.888 27 L HN 0.513 nan 8.230 nan 0.000 0.433 28 A N 0.281 123.105 122.820 0.008 0.000 1.968 28 A HA -0.379 3.937 4.320 -0.006 0.000 0.227 28 A C 2.225 179.812 177.584 0.006 0.000 1.381 28 A CA 3.388 55.429 52.037 0.006 0.000 0.697 28 A CB -1.642 17.361 19.000 0.004 0.000 0.836 28 A HN 0.684 nan 8.150 nan 0.000 0.497 29 T N -1.908 112.649 114.554 0.005 0.000 2.411 29 T HA -0.146 4.200 4.350 -0.006 0.000 0.240 29 T C 2.090 176.793 174.700 0.006 0.000 1.311 29 T CA 3.188 65.291 62.100 0.005 0.000 1.306 29 T CB -1.231 67.639 68.868 0.004 0.000 0.872 29 T HN 1.078 nan 8.240 nan 0.000 0.390 30 R N 1.585 122.089 120.500 0.007 0.000 2.267 30 R HA 0.068 4.404 4.340 -0.006 0.000 0.259 30 R C 2.503 178.808 176.300 0.008 0.000 1.192 30 R CA 2.231 58.335 56.100 0.007 0.000 1.013 30 R CB -1.932 28.373 30.300 0.009 0.000 0.877 30 R HN 0.992 nan 8.270 nan 0.000 0.474 31 A N -0.790 122.035 122.820 0.008 0.000 2.345 31 A HA 0.497 4.813 4.320 -0.006 0.000 0.225 31 A C 1.797 179.385 177.584 0.006 0.000 1.243 31 A CA 0.750 52.792 52.037 0.008 0.000 0.875 31 A CB -0.592 18.413 19.000 0.010 0.000 0.929 31 A HN 1.778 nan 8.150 nan 0.000 0.502 32 G N -0.122 108.682 108.800 0.006 0.000 2.369 32 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.286 32 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.286 32 G C -0.278 174.625 174.900 0.005 0.000 0.938 32 G CA 1.003 46.105 45.100 0.005 0.000 1.271 32 G HN 0.632 nan 8.290 nan 0.000 0.488 33 L N -0.397 120.829 121.223 0.005 0.000 2.479 33 L HA 0.629 4.966 4.340 -0.006 0.000 0.255 33 L C 0.861 177.734 176.870 0.004 0.000 1.026 33 L CA -0.707 54.136 54.840 0.005 0.000 0.842 33 L CB 2.093 44.156 42.059 0.006 0.000 1.444 33 L HN 0.489 nan 8.230 nan 0.000 0.409 34 S N 0.708 116.410 115.700 0.004 0.000 2.498 34 S HA 0.075 4.541 4.470 -0.006 0.000 0.281 34 S C 1.442 176.044 174.600 0.003 0.000 1.265 34 S CA -0.234 57.968 58.200 0.003 0.000 1.071 34 S CB 0.871 64.072 63.200 0.002 0.000 0.894 34 S HN 0.675 nan 8.310 nan 0.000 0.491 35 V N 1.922 121.837 119.914 0.002 0.000 2.391 35 V HA -0.291 3.825 4.120 -0.006 0.000 0.271 35 V C 2.220 178.315 176.094 0.001 0.000 1.170 35 V CA 2.473 64.774 62.300 0.001 0.000 1.125 35 V CB -2.053 29.770 31.823 -0.001 0.000 0.772 35 V HN 0.843 nan 8.190 nan 0.000 0.456 36 S N -0.119 115.582 115.700 0.002 0.000 2.388 36 S HA 0.257 4.723 4.470 -0.006 0.000 0.223 36 S C 2.127 176.730 174.600 0.004 0.000 1.034 36 S CA 1.100 59.301 58.200 0.002 0.000 0.963 36 S CB -0.205 62.996 63.200 0.002 0.000 0.827 36 S HN 0.967 nan 8.310 nan 0.000 0.481 37 A N 0.400 123.223 122.820 0.005 0.000 1.970 37 A HA 0.087 4.404 4.320 -0.006 0.000 0.216 37 A C 2.206 179.795 177.584 0.009 0.000 1.170 37 A CA 0.916 52.957 52.037 0.006 0.000 0.645 37 A CB -0.794 18.210 19.000 0.006 0.000 0.816 37 A HN 0.349 nan 8.150 nan 0.000 0.447 38 V N 0.028 119.947 119.914 0.009 0.000 2.343 38 V HA -0.284 3.832 4.120 -0.006 0.000 0.247 38 V C 2.675 178.776 176.094 0.013 0.000 1.051 38 V CA 2.365 64.672 62.300 0.011 0.000 1.036 38 V CB -0.456 31.373 31.823 0.010 0.000 0.654 38 V HN 0.700 nan 8.190 nan 0.000 0.451 39 Q N -0.729 119.076 119.800 0.009 0.000 2.224 39 Q HA -0.152 4.184 4.340 -0.006 0.000 0.203 39 Q C 2.299 178.308 176.000 0.014 0.000 0.970 39 Q CA 1.882 57.690 55.803 0.009 0.000 0.865 39 Q CB 0.057 28.797 28.738 0.003 0.000 0.922 39 Q HN 0.754 nan 8.270 nan 0.000 0.445 40 S N 0.392 116.099 115.700 0.013 0.000 2.348 40 S HA -0.034 4.432 4.470 -0.006 0.000 0.219 40 S C 1.759 176.370 174.600 0.017 0.000 1.033 40 S CA 0.339 58.547 58.200 0.013 0.000 0.974 40 S CB -0.194 63.012 63.200 0.010 0.000 0.868 40 S HN 0.340 nan 8.310 nan 0.000 0.459 41 R N 1.453 121.963 120.500 0.017 0.000 2.143 41 R HA -0.126 4.211 4.340 -0.006 0.000 0.239 41 R C 2.322 178.639 176.300 0.028 0.000 1.126 41 R CA 1.570 57.682 56.100 0.019 0.000 0.927 41 R CB -1.759 28.552 30.300 0.018 0.000 0.860 41 R HN 0.352 nan 8.270 nan 0.000 0.433 42 V N 1.379 121.315 119.914 0.036 0.000 2.277 42 V HA -0.363 3.753 4.120 -0.006 0.000 0.255 42 V C 3.080 179.209 176.094 0.059 0.000 1.074 42 V CA 3.192 65.526 62.300 0.057 0.000 1.058 42 V CB -1.228 30.633 31.823 0.064 0.000 0.656 42 V HN 0.589 nan 8.190 nan 0.000 0.449 43 R N -0.422 120.103 120.500 0.042 0.000 2.115 43 R HA -0.086 4.251 4.340 -0.006 0.000 0.230 43 R C 2.318 178.637 176.300 0.032 0.000 1.111 43 R CA 1.820 57.943 56.100 0.038 0.000 0.976 43 R CB -0.954 29.362 30.300 0.026 0.000 0.870 43 R HN 0.616 nan 8.270 nan 0.000 0.445 44 R N -0.233 120.283 120.500 0.026 0.000 2.100 44 R HA 0.188 4.524 4.340 -0.006 0.000 0.220 44 R C 2.360 178.671 176.300 0.019 0.000 1.091 44 R CA 0.840 56.952 56.100 0.020 0.000 0.986 44 R CB -0.241 30.069 30.300 0.015 0.000 0.888 44 R HN 0.451 nan 8.270 nan 0.000 0.444 45 L N 0.684 121.921 121.223 0.023 0.000 2.131 45 L HA -0.179 4.157 4.340 -0.006 0.000 0.210 45 L C 1.798 178.679 176.870 0.018 0.000 1.092 45 L CA 1.544 56.395 54.840 0.019 0.000 0.759 45 L CB -0.225 41.848 42.059 0.024 0.000 0.903 45 L HN 0.288 nan 8.230 nan 0.000 0.435 46 E N -1.397 118.823 120.200 0.033 0.000 2.250 46 E HA -0.088 4.258 4.350 -0.006 0.000 0.192 46 E C 2.195 178.809 176.600 0.023 0.000 0.986 46 E CA 0.616 57.036 56.400 0.032 0.000 0.849 46 E CB 0.117 29.859 29.700 0.070 0.000 0.797 46 E HN 0.237 nan 8.360 nan 0.000 0.482 47 S N 0.651 116.365 115.700 0.023 0.000 2.336 47 S HA -0.085 4.381 4.470 -0.006 0.000 0.214 47 S C 1.456 176.063 174.600 0.011 0.000 1.032 47 S CA 1.021 59.231 58.200 0.017 0.000 1.001 47 S CB -0.342 62.868 63.200 0.017 0.000 0.953 47 S HN 0.349 nan 8.310 nan 0.000 0.430 48 R N 1.145 121.651 120.500 0.009 0.000 2.485 48 R HA 0.234 4.571 4.340 -0.006 0.000 0.304 48 R C 0.839 177.140 176.300 0.002 0.000 0.934 48 R CA 0.579 56.682 56.100 0.005 0.000 1.102 48 R CB -1.414 28.889 30.300 0.005 0.000 0.906 48 R HN 0.536 nan 8.270 nan 0.000 0.407 49 G N 1.839 110.639 108.800 0.000 0.000 3.356 49 G HA2 0.261 4.217 3.960 -0.006 0.000 0.239 49 G HA3 0.261 4.217 3.960 -0.006 0.000 0.239 49 G C 1.018 175.910 174.900 -0.012 0.000 1.252 49 G CA 0.383 45.480 45.100 -0.005 0.000 1.611 49 G HN 0.610 nan 8.290 nan 0.000 0.580 50 V N 0.176 120.083 119.914 -0.013 0.000 2.346 50 V HA -0.055 4.061 4.120 -0.006 0.000 0.244 50 V C 1.548 177.618 176.094 -0.040 0.000 1.037 50 V CA 1.406 63.694 62.300 -0.020 0.000 1.029 50 V CB -0.271 31.544 31.823 -0.013 0.000 0.663 50 V HN 0.420 nan 8.190 nan 0.000 0.454 51 V N -0.061 119.823 119.914 -0.051 0.000 2.370 51 V HA 0.379 4.495 4.120 -0.006 0.000 0.279 51 V C 0.530 176.554 176.094 -0.117 0.000 1.029 51 V CA -0.306 61.925 62.300 -0.115 0.000 0.870 51 V CB 1.277 33.001 31.823 -0.165 0.000 0.984 51 V HN 0.501 nan 8.190 nan 0.000 0.451 52 Q N 4.475 124.195 119.800 -0.133 0.000 2.392 52 Q HA 0.533 4.869 4.340 -0.006 0.000 0.203 52 Q C 0.863 176.799 176.000 -0.107 0.000 0.917 52 Q CA 0.540 56.290 55.803 -0.089 0.000 0.939 52 Q CB 0.975 29.677 28.738 -0.059 0.000 1.063 52 Q HN 1.224 nan 8.270 nan 0.000 0.516 53 G N 0.128 108.785 108.800 -0.238 0.000 2.356 53 G HA2 0.208 4.164 3.960 -0.006 0.000 0.300 53 G HA3 0.208 4.164 3.960 -0.006 0.000 0.300 53 G C -2.176 172.420 174.900 -0.506 0.000 1.331 53 G CA -1.020 43.954 45.100 -0.210 0.000 0.905 53 G HN 0.073 nan 8.290 nan 0.000 0.587 54 Y N 0.127 120.435 120.300 0.013 0.000 2.391 54 Y HA 0.758 5.305 4.550 -0.006 0.000 0.341 54 Y C 0.692 176.601 175.900 0.015 0.000 0.965 54 Y CA 0.299 58.407 58.100 0.014 0.000 1.067 54 Y CB 2.328 40.795 38.460 0.011 0.000 1.199 54 Y HN 1.175 nan 8.280 nan 0.000 0.450 55 S N 1.418 117.198 115.700 0.132 0.000 2.541 55 S HA 0.861 5.327 4.470 -0.006 0.000 0.280 55 S C -0.685 173.963 174.600 0.081 0.000 1.112 55 S CA -0.796 57.456 58.200 0.088 0.000 0.925 55 S CB 1.018 64.248 63.200 0.049 0.000 1.067 55 S HN 0.829 nan 8.310 nan 0.000 0.479 56 A N 1.491 124.349 122.820 0.064 0.000 2.340 56 A HA 0.719 5.035 4.320 -0.006 0.000 0.268 56 A C 0.179 177.790 177.584 0.044 0.000 1.100 56 A CA -0.381 51.687 52.037 0.051 0.000 0.803 56 A CB 0.233 19.256 19.000 0.039 0.000 1.043 56 A HN 0.731 nan 8.150 nan 0.000 0.488 57 R N 1.837 122.361 120.500 0.041 0.000 2.233 57 R HA 0.320 4.656 4.340 -0.006 0.000 0.334 57 R C -0.876 175.443 176.300 0.031 0.000 1.037 57 R CA -0.433 55.691 56.100 0.039 0.000 0.920 57 R CB 0.529 30.855 30.300 0.045 0.000 1.137 57 R HN 0.570 nan 8.270 nan 0.000 0.492 58 I N 2.939 123.526 120.570 0.028 0.000 2.352 58 I HA 0.039 4.206 4.170 -0.006 0.000 0.290 58 I C 0.501 176.630 176.117 0.020 0.000 1.036 58 I CA -0.808 60.504 61.300 0.019 0.000 1.336 58 I CB 0.589 38.598 38.000 0.016 0.000 1.407 58 I HN 0.498 nan 8.210 nan 0.000 0.497 59 N N 9.211 127.918 118.700 0.012 0.000 2.411 59 N HA 0.032 4.768 4.740 -0.006 0.000 0.265 59 N C -1.757 173.758 175.510 0.009 0.000 1.266 59 N CA -0.593 52.463 53.050 0.009 0.000 0.889 59 N CB 0.811 39.298 38.487 0.000 0.000 1.069 59 N HN 0.307 nan 8.380 nan 0.000 0.476 60 P HA -0.066 nan 4.420 nan 0.000 0.225 60 P C 0.246 177.576 177.300 0.050 0.000 1.156 60 P CA 1.020 64.163 63.100 0.071 0.000 0.787 60 P CB 0.227 31.994 31.700 0.112 0.000 0.802 61 E N 0.355 120.567 120.200 0.019 0.000 2.076 61 E HA -0.047 4.299 4.350 -0.006 0.000 0.190 61 E C 2.057 178.644 176.600 -0.023 0.000 0.979 61 E CA 0.990 57.394 56.400 0.006 0.000 0.807 61 E CB -0.780 28.917 29.700 -0.005 0.000 0.761 61 E HN 0.135 nan 8.360 nan 0.000 0.454 62 A N 1.422 124.225 122.820 -0.027 0.000 2.084 62 A HA -0.118 4.198 4.320 -0.006 0.000 0.221 62 A C 2.165 179.710 177.584 -0.065 0.000 1.161 62 A CA 1.112 53.127 52.037 -0.037 0.000 0.653 62 A CB -0.229 18.755 19.000 -0.028 0.000 0.802 62 A HN 0.139 nan 8.150 nan 0.000 0.457 63 V N -1.411 118.438 119.914 -0.107 0.000 3.319 63 V HA 0.398 4.514 4.120 -0.006 0.000 0.317 63 V C 1.381 177.325 176.094 -0.251 0.000 1.411 63 V CA 0.611 62.800 62.300 -0.184 0.000 1.112 63 V CB -0.441 31.236 31.823 -0.243 0.000 1.031 63 V HN 1.068 nan 8.190 nan 0.000 0.448 64 G N 0.925 109.643 108.800 -0.137 0.000 2.149 64 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.235 64 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.235 64 G C -0.075 174.843 174.900 0.030 0.000 1.018 64 G CA -0.095 44.965 45.100 -0.068 0.000 0.728 64 G HN 0.547 nan 8.290 nan 0.000 0.508 65 H N -0.012 119.044 119.070 -0.024 0.000 2.702 65 H HA 0.474 5.027 4.556 -0.005 0.000 0.252 65 H C 1.602 176.909 175.328 -0.035 0.000 1.493 65 H CA -0.807 55.222 56.048 -0.031 0.000 1.273 65 H CB 0.308 30.050 29.762 -0.033 0.000 1.537 65 H HN 0.280 nan 8.280 nan 0.000 0.547 66 L N 1.566 122.840 121.223 0.086 0.000 2.509 66 L HA 0.169 4.505 4.340 -0.006 0.000 0.222 66 L C 0.456 177.326 176.870 -0.000 0.000 1.123 66 L CA 0.630 55.486 54.840 0.027 0.000 0.856 66 L CB 0.626 42.695 42.059 0.016 0.000 0.985 66 L HN 0.250 nan 8.230 nan 0.000 0.456 67 L N -0.479 120.737 121.223 -0.011 0.000 2.409 67 L HA 0.462 4.798 4.340 -0.006 0.000 0.272 67 L C -0.785 176.038 176.870 -0.079 0.000 0.980 67 L CA -0.117 54.699 54.840 -0.040 0.000 0.826 67 L CB 2.176 44.215 42.059 -0.033 0.000 1.268 67 L HN -0.071 nan 8.230 nan 0.000 0.407 68 S N 2.185 117.826 115.700 -0.099 0.000 2.607 68 S HA 0.951 5.418 4.470 -0.006 0.000 0.303 68 S C -0.765 173.731 174.600 -0.174 0.000 1.086 68 S CA -0.498 57.607 58.200 -0.159 0.000 0.995 68 S CB 2.142 65.235 63.200 -0.179 0.000 1.084 68 S HN 0.725 nan 8.310 nan 0.000 0.507 69 A N 1.185 123.866 122.820 -0.231 0.000 2.589 69 A HA 0.710 5.026 4.320 -0.006 0.000 0.296 69 A C -1.614 175.805 177.584 -0.276 0.000 1.062 69 A CA -0.749 51.174 52.037 -0.191 0.000 0.686 69 A CB 0.541 19.498 19.000 -0.071 0.000 1.282 69 A HN 0.601 nan 8.150 nan 0.000 0.404 70 F N 0.957 120.914 119.950 0.013 0.000 2.412 70 F HA 0.506 5.030 4.527 -0.004 0.000 0.348 70 F C 0.411 176.226 175.800 0.025 0.000 1.102 70 F CA 0.029 58.046 58.000 0.028 0.000 1.196 70 F CB 1.586 40.603 39.000 0.029 0.000 1.144 70 F HN 0.255 nan 8.300 nan 0.000 0.541 71 V N 3.012 123.052 119.914 0.209 0.000 2.531 71 V HA 0.673 4.789 4.120 -0.006 0.000 0.301 71 V C -0.375 175.804 176.094 0.141 0.000 1.034 71 V CA -0.967 61.411 62.300 0.130 0.000 0.865 71 V CB 1.604 33.465 31.823 0.063 0.000 0.995 71 V HN 0.871 nan 8.190 nan 0.000 0.424 72 A N 6.698 129.588 122.820 0.116 0.000 2.276 72 A HA 0.917 5.233 4.320 -0.006 0.000 0.316 72 A C -0.474 177.172 177.584 0.104 0.000 1.229 72 A CA -0.438 51.667 52.037 0.113 0.000 0.851 72 A CB 0.476 19.522 19.000 0.077 0.000 1.165 72 A HN 0.974 nan 8.150 nan 0.000 0.513 73 I N -0.892 119.765 120.570 0.144 0.000 2.846 73 I HA 0.906 5.072 4.170 -0.006 0.000 0.307 73 I C -0.530 175.690 176.117 0.173 0.000 1.053 73 I CA -0.569 60.813 61.300 0.137 0.000 1.050 73 I CB 2.681 40.753 38.000 0.120 0.000 1.239 73 I HN 0.339 nan 8.210 nan 0.000 0.439 74 T N 3.478 118.110 114.554 0.130 0.000 3.071 74 T HA 0.446 4.792 4.350 -0.006 0.000 0.311 74 T C -2.801 171.957 174.700 0.097 0.000 1.042 74 T CA -0.862 61.303 62.100 0.109 0.000 1.028 74 T CB 2.015 70.917 68.868 0.057 0.000 1.068 74 T HN 0.442 nan 8.240 nan 0.000 0.451 75 P HA 0.333 nan 4.420 nan 0.000 0.275 75 P C 0.624 177.954 177.300 0.051 0.000 1.227 75 P CA -0.480 62.668 63.100 0.081 0.000 0.781 75 P CB 0.750 32.509 31.700 0.098 0.000 0.906 76 L N 0.467 121.713 121.223 0.038 0.000 2.156 76 L HA 0.005 4.341 4.340 -0.006 0.000 0.208 76 L C 0.792 177.676 176.870 0.024 0.000 1.095 76 L CA 1.418 56.274 54.840 0.027 0.000 0.770 76 L CB -0.181 41.891 42.059 0.022 0.000 0.914 76 L HN 0.391 nan 8.230 nan 0.000 0.439 77 D N -0.415 120.001 120.400 0.026 0.000 2.420 77 D HA 0.176 4.812 4.640 -0.006 0.000 0.255 77 D C -1.737 174.578 176.300 0.025 0.000 1.185 77 D CA -2.096 51.917 54.000 0.022 0.000 0.904 77 D CB 1.388 42.200 40.800 0.019 0.000 1.102 77 D HN -0.133 nan 8.370 nan 0.000 0.534 78 P HA -0.091 nan 4.420 nan 0.000 0.231 78 P C 0.892 178.204 177.300 0.020 0.000 1.158 78 P CA 0.539 63.653 63.100 0.023 0.000 0.763 78 P CB 0.198 31.908 31.700 0.017 0.000 0.805 79 S N -3.049 112.662 115.700 0.018 0.000 2.524 79 S HA 0.063 4.529 4.470 -0.006 0.000 0.216 79 S C 1.071 175.682 174.600 0.017 0.000 0.987 79 S CA -0.254 57.956 58.200 0.015 0.000 0.909 79 S CB -0.381 62.827 63.200 0.012 0.000 0.781 79 S HN -0.035 nan 8.310 nan 0.000 0.521 80 Q N 2.522 122.334 119.800 0.020 0.000 2.312 80 Q HA 0.490 4.826 4.340 -0.006 0.000 0.236 80 Q C -2.575 173.440 176.000 0.024 0.000 0.965 80 Q CA -2.306 53.509 55.803 0.020 0.000 0.894 80 Q CB -0.109 28.641 28.738 0.020 0.000 1.225 80 Q HN 0.212 nan 8.270 nan 0.000 0.478 81 P HA -0.064 nan 4.420 nan 0.000 0.264 81 P C -0.485 176.836 177.300 0.036 0.000 1.183 81 P CA 0.132 63.248 63.100 0.027 0.000 0.763 81 P CB 0.378 32.090 31.700 0.021 0.000 0.807 82 D N 2.658 123.089 120.400 0.050 0.000 2.524 82 D HA 0.046 4.682 4.640 -0.006 0.000 0.222 82 D C -0.357 175.986 176.300 0.072 0.000 1.142 82 D CA -0.343 53.703 54.000 0.076 0.000 0.973 82 D CB -0.268 40.596 40.800 0.108 0.000 1.025 82 D HN 0.210 nan 8.370 nan 0.000 0.519 83 D N 1.621 122.039 120.400 0.030 0.000 2.643 83 D HA 0.164 4.800 4.640 -0.006 0.000 0.244 83 D C 1.398 177.661 176.300 -0.061 0.000 1.257 83 D CA -0.445 53.555 54.000 0.001 0.000 0.831 83 D CB 0.295 41.096 40.800 0.001 0.000 1.043 83 D HN 0.214 nan 8.370 nan 0.000 0.488 84 A N 1.530 124.277 122.820 -0.122 0.000 1.908 84 A HA -0.085 4.231 4.320 -0.006 0.000 0.218 84 A C -0.165 177.241 177.584 -0.298 0.000 1.181 84 A CA 1.194 53.089 52.037 -0.237 0.000 0.627 84 A CB -1.297 17.503 19.000 -0.332 0.000 0.818 84 A HN 0.253 nan 8.150 nan 0.000 0.445 85 P HA -0.144 nan 4.420 nan 0.000 0.215 85 P C 1.753 178.965 177.300 -0.146 0.000 1.153 85 P CA 1.993 64.936 63.100 -0.261 0.000 0.853 85 P CB -0.113 31.474 31.700 -0.188 0.000 0.788 86 A N -0.115 122.650 122.820 -0.093 0.000 1.855 86 A HA -0.182 4.135 4.320 -0.006 0.000 0.215 86 A C 2.240 179.812 177.584 -0.021 0.000 1.191 86 A CA 1.495 53.506 52.037 -0.043 0.000 0.613 86 A CB -1.195 17.792 19.000 -0.021 0.000 0.829 86 A HN 0.026 nan 8.150 nan 0.000 0.442 87 R N -0.672 119.810 120.500 -0.030 0.000 2.249 87 R HA 0.013 4.349 4.340 -0.006 0.000 0.230 87 R C 1.322 177.584 176.300 -0.064 0.000 1.121 87 R CA 1.019 57.123 56.100 0.007 0.000 0.997 87 R CB -0.295 30.004 30.300 -0.002 0.000 0.867 87 R HN 0.536 nan 8.270 nan 0.000 0.465 88 L N -0.912 120.220 121.223 -0.151 0.000 2.590 88 L HA 0.104 4.440 4.340 -0.006 0.000 0.227 88 L C 2.064 178.773 176.870 -0.268 0.000 1.099 88 L CA 0.074 54.758 54.840 -0.260 0.000 0.872 88 L CB -0.065 41.865 42.059 -0.215 0.000 1.088 88 L HN 0.173 nan 8.230 nan 0.000 0.479 89 E N 1.267 121.381 120.200 -0.142 0.000 2.160 89 E HA -0.294 4.053 4.350 -0.006 0.000 0.195 89 E C 1.972 178.545 176.600 -0.046 0.000 0.991 89 E CA 1.937 58.286 56.400 -0.085 0.000 0.810 89 E CB 0.037 29.716 29.700 -0.035 0.000 0.742 89 E HN 0.764 nan 8.360 nan 0.000 0.466 90 H N -0.101 118.945 119.070 -0.039 0.000 2.495 90 H HA 0.013 4.566 4.556 -0.005 0.000 0.287 90 H C 0.975 176.286 175.328 -0.028 0.000 1.033 90 H CA 0.581 56.612 56.048 -0.029 0.000 1.307 90 H CB -0.536 29.211 29.762 -0.025 0.000 1.401 90 H HN 0.218 nan 8.280 nan 0.000 0.555 91 I N 1.366 121.685 120.570 -0.418 0.000 2.471 91 I HA 0.073 4.240 4.170 -0.006 0.000 0.286 91 I C 0.230 176.277 176.117 -0.116 0.000 1.079 91 I CA -0.069 61.091 61.300 -0.234 0.000 1.398 91 I CB 1.196 39.017 38.000 -0.299 0.000 1.403 91 I HN 0.303 nan 8.210 nan 0.000 0.530 92 E N 4.919 125.087 120.200 -0.052 0.000 2.476 92 E HA -0.013 4.333 4.350 -0.006 0.000 0.199 92 E C 0.539 177.115 176.600 -0.039 0.000 1.021 92 E CA 0.290 56.672 56.400 -0.029 0.000 0.907 92 E CB 0.088 29.793 29.700 0.008 0.000 0.974 92 E HN 0.813 nan 8.360 nan 0.000 0.489 93 E N 1.405 121.567 120.200 -0.063 0.000 2.465 93 E HA -0.010 4.337 4.350 -0.006 0.000 0.191 93 E C 0.752 177.283 176.600 -0.116 0.000 1.053 93 E CA -0.006 56.334 56.400 -0.099 0.000 0.869 93 E CB 0.213 29.836 29.700 -0.128 0.000 0.977 93 E HN 0.107 nan 8.360 nan 0.000 0.483 94 V N 1.267 121.119 119.914 -0.103 0.000 2.370 94 V HA 0.071 4.187 4.120 -0.006 0.000 0.257 94 V C 1.048 177.088 176.094 -0.091 0.000 1.064 94 V CA 0.012 62.251 62.300 -0.102 0.000 0.975 94 V CB 0.765 32.523 31.823 -0.110 0.000 1.067 94 V HN 0.160 nan 8.190 nan 0.000 0.485 95 E N 4.382 124.531 120.200 -0.086 0.000 2.285 95 E HA 0.100 4.446 4.350 -0.006 0.000 0.194 95 E C 0.417 176.970 176.600 -0.078 0.000 0.997 95 E CA 0.578 56.938 56.400 -0.067 0.000 0.845 95 E CB 0.331 29.996 29.700 -0.058 0.000 0.782 95 E HN 0.780 nan 8.360 nan 0.000 0.491 96 S N -1.169 114.469 115.700 -0.104 0.000 2.543 96 S HA 0.348 4.814 4.470 -0.006 0.000 0.273 96 S C -1.874 172.572 174.600 -0.256 0.000 1.152 96 S CA -0.834 57.241 58.200 -0.209 0.000 0.910 96 S CB 1.680 64.814 63.200 -0.109 0.000 1.105 96 S HN 0.246 nan 8.310 nan 0.000 0.465 97 C N 4.660 123.710 119.300 -0.417 0.000 2.516 97 C HA 0.794 5.250 4.460 -0.006 0.000 0.338 97 C C -1.788 172.990 174.990 -0.353 0.000 1.132 97 C CA -0.450 58.406 59.018 -0.271 0.000 1.310 97 C CB -0.838 26.799 27.740 -0.171 0.000 1.898 97 C HN 0.872 nan 8.230 nan 0.000 0.452 98 Y N 3.570 123.958 120.300 0.146 0.000 2.509 98 Y HA 0.656 5.202 4.550 -0.006 0.000 0.341 98 Y C 0.857 176.898 175.900 0.235 0.000 1.038 98 Y CA -0.421 57.767 58.100 0.148 0.000 1.089 98 Y CB 1.937 40.456 38.460 0.098 0.000 1.241 98 Y HN 0.757 nan 8.280 nan 0.000 0.468 99 S N 0.692 116.583 115.700 0.317 0.000 2.651 99 S HA 0.872 5.338 4.470 -0.006 0.000 0.291 99 S C -0.970 173.640 174.600 0.018 0.000 1.141 99 S CA -0.697 57.532 58.200 0.048 0.000 1.027 99 S CB 1.962 65.107 63.200 -0.092 0.000 1.043 99 S HN 0.486 nan 8.310 nan 0.000 0.530 100 V N 0.059 119.914 119.914 -0.098 0.000 3.048 100 V HA 0.695 4.812 4.120 -0.006 0.000 0.303 100 V C -1.005 175.036 176.094 -0.088 0.000 1.214 100 V CA -0.598 61.666 62.300 -0.061 0.000 0.984 100 V CB 2.273 34.077 31.823 -0.031 0.000 1.054 100 V HN 1.298 nan 8.190 nan 0.000 0.430 101 A N 3.130 125.909 122.820 -0.068 0.000 2.444 101 A HA 0.879 5.196 4.320 -0.006 0.000 0.332 101 A C 0.360 177.908 177.584 -0.061 0.000 1.430 101 A CA 0.562 52.561 52.037 -0.064 0.000 0.975 101 A CB 0.204 19.174 19.000 -0.051 0.000 1.147 101 A HN 1.419 nan 8.150 nan 0.000 0.524 102 G N 0.598 109.361 108.800 -0.062 0.000 3.000 102 G HA2 0.407 4.363 3.960 -0.006 0.000 0.170 102 G HA3 0.407 4.363 3.960 -0.006 0.000 0.170 102 G C 0.144 175.017 174.900 -0.045 0.000 1.160 102 G CA -0.059 45.009 45.100 -0.053 0.000 0.945 102 G HN 0.437 nan 8.290 nan 0.000 0.593 103 E N -0.020 120.158 120.200 -0.038 0.000 2.474 103 E HA 0.257 4.603 4.350 -0.006 0.000 0.194 103 E C -0.149 176.437 176.600 -0.023 0.000 1.041 103 E CA 0.336 56.719 56.400 -0.027 0.000 0.874 103 E CB 0.964 30.652 29.700 -0.020 0.000 0.914 103 E HN 0.198 nan 8.360 nan 0.000 0.498 104 E N -0.187 119.996 120.200 -0.027 0.000 2.336 104 E HA 0.291 4.638 4.350 -0.006 0.000 0.267 104 E C 0.059 176.621 176.600 -0.063 0.000 0.906 104 E CA -0.439 55.953 56.400 -0.014 0.000 0.781 104 E CB 1.825 31.536 29.700 0.018 0.000 1.261 104 E HN -0.188 nan 8.360 nan 0.000 0.436 105 S N 0.375 116.024 115.700 -0.085 0.000 2.377 105 S HA 0.061 4.528 4.470 -0.006 0.000 0.223 105 S C -0.235 174.026 174.600 -0.565 0.000 1.030 105 S CA 0.986 58.993 58.200 -0.322 0.000 0.970 105 S CB -0.053 62.951 63.200 -0.327 0.000 0.830 105 S HN 0.417 nan 8.310 nan 0.000 0.473 106 Y N -0.856 119.469 120.300 0.042 0.000 2.605 106 Y HA 0.662 5.208 4.550 -0.006 0.000 0.343 106 Y C -0.481 175.473 175.900 0.089 0.000 1.036 106 Y CA -1.158 56.983 58.100 0.069 0.000 1.065 106 Y CB 1.299 39.792 38.460 0.055 0.000 1.288 106 Y HN -0.263 nan 8.280 nan 0.000 0.481 107 V N 3.063 123.177 119.914 0.335 0.000 2.656 107 V HA 0.503 4.620 4.120 -0.006 0.000 0.307 107 V C -0.744 175.557 176.094 0.344 0.000 1.051 107 V CA -0.878 61.599 62.300 0.295 0.000 0.893 107 V CB 1.926 33.892 31.823 0.237 0.000 0.999 107 V HN 0.519 nan 8.190 nan 0.000 0.426 108 L N 4.537 125.917 121.223 0.261 0.000 2.342 108 L HA 0.640 4.976 4.340 -0.006 0.000 0.271 108 L C -0.941 176.039 176.870 0.183 0.000 1.008 108 L CA -0.847 54.090 54.840 0.161 0.000 0.818 108 L CB 1.985 44.078 42.059 0.057 0.000 1.296 108 L HN 0.435 nan 8.230 nan 0.000 0.427 109 L N 2.714 123.995 121.223 0.097 0.000 2.317 109 L HA 0.763 5.099 4.340 -0.006 0.000 0.281 109 L C -0.836 175.973 176.870 -0.102 0.000 1.024 109 L CA -0.244 54.565 54.840 -0.052 0.000 0.810 109 L CB 1.838 43.870 42.059 -0.046 0.000 1.240 109 L HN 0.321 nan 8.230 nan 0.000 0.427 110 V N 5.271 125.088 119.914 -0.161 0.000 2.971 110 V HA 0.696 4.812 4.120 -0.006 0.000 0.309 110 V C -0.772 175.200 176.094 -0.202 0.000 1.130 110 V CA -0.718 61.491 62.300 -0.152 0.000 0.964 110 V CB 2.563 34.319 31.823 -0.112 0.000 1.029 110 V HN 0.811 nan 8.190 nan 0.000 0.427 111 R N 2.409 122.756 120.500 -0.256 0.000 2.673 111 R HA 0.911 5.248 4.340 -0.006 0.000 0.281 111 R C -1.735 174.284 176.300 -0.468 0.000 0.991 111 R CA -0.657 55.211 56.100 -0.387 0.000 0.896 111 R CB 2.554 32.540 30.300 -0.524 0.000 1.201 111 R HN 0.441 nan 8.270 nan 0.000 0.457 112 V N 0.159 119.871 119.914 -0.337 0.000 3.258 112 V HA 0.362 4.478 4.120 -0.006 0.000 0.299 112 V C -0.065 176.023 176.094 -0.010 0.000 1.376 112 V CA -0.183 62.024 62.300 -0.155 0.000 1.063 112 V CB 2.199 33.954 31.823 -0.112 0.000 1.103 112 V HN 0.930 nan 8.190 nan 0.000 0.451 113 A N 1.319 124.165 122.820 0.042 0.000 1.935 113 A HA 0.506 4.823 4.320 -0.006 0.000 0.214 113 A C 0.777 178.380 177.584 0.031 0.000 1.178 113 A CA 1.347 53.427 52.037 0.072 0.000 0.640 113 A CB -0.109 18.925 19.000 0.057 0.000 0.825 113 A HN 1.723 nan 8.150 nan 0.000 0.447 114 S N -4.529 111.177 115.700 0.010 0.000 2.595 114 S HA 0.549 5.015 4.470 -0.006 0.000 0.270 114 S C 0.739 175.335 174.600 -0.007 0.000 1.145 114 S CA 0.264 58.465 58.200 0.002 0.000 0.825 114 S CB 0.733 63.937 63.200 0.006 0.000 1.107 114 S HN 1.355 nan 8.310 nan 0.000 0.461 115 A N 1.291 124.108 122.820 -0.006 0.000 1.985 115 A HA -0.208 4.108 4.320 -0.006 0.000 0.223 115 A C 2.143 179.724 177.584 -0.005 0.000 1.189 115 A CA 2.512 54.545 52.037 -0.007 0.000 0.658 115 A CB -0.968 18.030 19.000 -0.003 0.000 0.820 115 A HN 0.838 nan 8.150 nan 0.000 0.464 116 R N -0.579 119.919 120.500 -0.003 0.000 2.057 116 R HA 0.112 4.448 4.340 -0.006 0.000 0.229 116 R C 2.395 178.693 176.300 -0.003 0.000 1.136 116 R CA 1.676 57.775 56.100 -0.002 0.000 0.952 116 R CB -0.949 29.351 30.300 0.000 0.000 0.848 116 R HN 0.419 nan 8.270 nan 0.000 0.430 117 A N 0.690 123.508 122.820 -0.003 0.000 1.927 117 A HA -0.220 4.097 4.320 -0.006 0.000 0.220 117 A C 2.069 179.644 177.584 -0.016 0.000 1.185 117 A CA 1.853 53.886 52.037 -0.006 0.000 0.639 117 A CB -0.869 18.130 19.000 -0.002 0.000 0.820 117 A HN 0.362 nan 8.150 nan 0.000 0.451 118 L N 0.022 121.233 121.223 -0.020 0.000 2.046 118 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 118 L C 2.370 179.230 176.870 -0.016 0.000 1.077 118 L CA 2.717 57.542 54.840 -0.025 0.000 0.747 118 L CB -0.583 41.461 42.059 -0.026 0.000 0.896 118 L HN 0.649 nan 8.230 nan 0.000 0.432 119 E N -0.783 119.412 120.200 -0.010 0.000 2.118 119 E HA -0.295 4.051 4.350 -0.006 0.000 0.195 119 E C 1.772 178.368 176.600 -0.006 0.000 0.992 119 E CA 1.818 58.215 56.400 -0.005 0.000 0.804 119 E CB -0.210 29.488 29.700 -0.002 0.000 0.741 119 E HN 0.655 nan 8.360 nan 0.000 0.458 120 D N -0.478 119.918 120.400 -0.007 0.000 2.078 120 D HA -0.168 4.468 4.640 -0.006 0.000 0.193 120 D C 1.885 178.178 176.300 -0.010 0.000 0.990 120 D CA 1.262 55.259 54.000 -0.006 0.000 0.827 120 D CB -0.148 40.649 40.800 -0.005 0.000 0.975 120 D HN 0.179 nan 8.370 nan 0.000 0.451 121 L N 0.388 121.601 121.223 -0.018 0.000 2.103 121 L HA -0.201 4.135 4.340 -0.006 0.000 0.215 121 L C 1.818 178.673 176.870 -0.025 0.000 1.080 121 L CA 1.634 56.457 54.840 -0.028 0.000 0.764 121 L CB -0.447 41.588 42.059 -0.040 0.000 0.890 121 L HN 0.225 nan 8.230 nan 0.000 0.435 122 L N -1.919 119.293 121.223 -0.017 0.000 2.162 122 L HA -0.122 4.214 4.340 -0.006 0.000 0.205 122 L C 2.520 179.385 176.870 -0.008 0.000 1.086 122 L CA 0.819 55.652 54.840 -0.013 0.000 0.778 122 L CB -0.448 41.608 42.059 -0.005 0.000 0.928 122 L HN 0.285 nan 8.230 nan 0.000 0.446 123 Q N 0.603 120.400 119.800 -0.005 0.000 2.077 123 Q HA -0.255 4.081 4.340 -0.006 0.000 0.206 123 Q C 2.301 178.300 176.000 -0.003 0.000 0.989 123 Q CA 1.896 57.698 55.803 -0.002 0.000 0.853 123 Q CB -0.141 28.597 28.738 -0.000 0.000 0.907 123 Q HN 0.189 nan 8.270 nan 0.000 0.418 124 R N -0.609 119.888 120.500 -0.006 0.000 2.081 124 R HA -0.071 4.266 4.340 -0.006 0.000 0.235 124 R C 2.361 178.650 176.300 -0.018 0.000 1.131 124 R CA 1.446 57.542 56.100 -0.006 0.000 0.960 124 R CB -0.359 29.936 30.300 -0.009 0.000 0.856 124 R HN 0.366 nan 8.270 nan 0.000 0.436 125 I N 0.470 121.021 120.570 -0.032 0.000 2.151 125 I HA -0.354 3.812 4.170 -0.006 0.000 0.243 125 I C 2.478 178.581 176.117 -0.023 0.000 1.080 125 I CA 1.542 62.818 61.300 -0.041 0.000 1.339 125 I CB -0.243 37.732 38.000 -0.042 0.000 1.039 125 I HN 0.192 nan 8.210 nan 0.000 0.409 126 R N 0.040 120.534 120.500 -0.010 0.000 2.096 126 R HA -0.163 4.174 4.340 -0.006 0.000 0.235 126 R C 2.369 178.670 176.300 0.001 0.000 1.127 126 R CA 2.120 58.220 56.100 -0.001 0.000 0.968 126 R CB -0.679 29.623 30.300 0.004 0.000 0.861 126 R HN 0.557 nan 8.270 nan 0.000 0.440 127 T N -2.635 111.920 114.554 0.002 0.000 2.976 127 T HA -0.080 4.266 4.350 -0.006 0.000 0.257 127 T C 2.090 176.797 174.700 0.012 0.000 1.051 127 T CA 1.277 63.382 62.100 0.008 0.000 1.141 127 T CB -0.191 68.683 68.868 0.010 0.000 0.881 127 T HN 0.253 nan 8.240 nan 0.000 0.461 128 T N 1.703 116.263 114.554 0.011 0.000 2.737 128 T HA 0.302 4.648 4.350 -0.006 0.000 0.265 128 T C 1.010 175.716 174.700 0.009 0.000 1.038 128 T CA 0.761 62.876 62.100 0.024 0.000 1.144 128 T CB -0.845 68.059 68.868 0.060 0.000 0.866 128 T HN 0.656 nan 8.240 nan 0.000 0.434 129 A N 1.511 124.320 122.820 -0.019 0.000 2.252 129 A HA 0.510 4.826 4.320 -0.006 0.000 0.305 129 A C 0.355 177.935 177.584 -0.006 0.000 1.097 129 A CA -0.662 51.361 52.037 -0.024 0.000 0.849 129 A CB 0.274 19.239 19.000 -0.058 0.000 1.142 129 A HN 0.641 nan 8.150 nan 0.000 0.499 130 N N 0.756 119.458 118.700 0.004 0.000 3.105 130 N HA 0.332 5.068 4.740 -0.006 0.000 0.256 130 N C -0.915 174.606 175.510 0.019 0.000 1.174 130 N CA -0.133 52.925 53.050 0.012 0.000 1.030 130 N CB 0.281 38.776 38.487 0.014 0.000 1.305 130 N HN 0.520 nan 8.380 nan 0.000 0.509 131 V N 0.326 120.250 119.914 0.017 0.000 2.769 131 V HA 0.633 4.750 4.120 -0.006 0.000 0.312 131 V C 0.177 176.288 176.094 0.028 0.000 1.061 131 V CA -1.321 60.997 62.300 0.031 0.000 0.931 131 V CB 1.460 33.303 31.823 0.034 0.000 1.010 131 V HN 0.479 nan 8.190 nan 0.000 0.433 132 R N 1.432 121.953 120.500 0.034 0.000 2.582 132 R HA 0.663 4.999 4.340 -0.006 0.000 0.271 132 R C 0.000 176.322 176.300 0.036 0.000 1.078 132 R CA 0.191 56.309 56.100 0.030 0.000 1.127 132 R CB 0.805 31.121 30.300 0.027 0.000 1.038 132 R HN 0.947 nan 8.270 nan 0.000 0.500 133 T N -0.382 114.190 114.554 0.030 0.000 2.856 133 T HA 0.456 4.802 4.350 -0.006 0.000 0.283 133 T C -0.464 174.257 174.700 0.035 0.000 1.008 133 T CA -1.151 60.970 62.100 0.035 0.000 0.997 133 T CB 1.600 70.483 68.868 0.025 0.000 0.992 133 T HN 0.783 nan 8.240 nan 0.000 0.454 134 R N 1.716 122.242 120.500 0.044 0.000 2.502 134 R HA 0.568 4.904 4.340 -0.006 0.000 0.298 134 R C -0.913 175.420 176.300 0.054 0.000 1.018 134 R CA -0.411 55.713 56.100 0.041 0.000 0.899 134 R CB 1.308 31.629 30.300 0.035 0.000 1.181 134 R HN 0.964 nan 8.270 nan 0.000 0.444 135 S N 1.822 117.552 115.700 0.050 0.000 2.566 135 S HA 0.616 5.082 4.470 -0.006 0.000 0.298 135 S C -0.792 173.854 174.600 0.075 0.000 1.083 135 S CA -0.635 57.606 58.200 0.068 0.000 0.978 135 S CB 2.230 65.460 63.200 0.051 0.000 1.073 135 S HN 0.436 nan 8.310 nan 0.000 0.491 136 T N 2.367 116.993 114.554 0.119 0.000 2.847 136 T HA 0.470 4.816 4.350 -0.006 0.000 0.291 136 T C -0.418 174.363 174.700 0.136 0.000 0.998 136 T CA -0.308 61.876 62.100 0.140 0.000 0.967 136 T CB 0.394 69.379 68.868 0.195 0.000 0.954 136 T HN 0.617 nan 8.240 nan 0.000 0.441 137 I N 3.466 124.085 120.570 0.082 0.000 2.395 137 I HA 0.355 4.522 4.170 -0.006 0.000 0.289 137 I C 0.129 176.275 176.117 0.049 0.000 1.023 137 I CA -0.577 60.747 61.300 0.040 0.000 1.350 137 I CB 0.959 38.971 38.000 0.020 0.000 1.409 137 I HN 0.505 nan 8.210 nan 0.000 0.507 138 I N 7.159 127.729 120.570 -0.001 0.000 2.352 138 I HA 0.095 4.262 4.170 -0.006 0.000 0.290 138 I C 0.984 177.101 176.117 0.001 0.000 1.036 138 I CA -0.117 61.191 61.300 0.013 0.000 1.336 138 I CB 0.915 38.868 38.000 -0.078 0.000 1.407 138 I HN 0.641 nan 8.210 nan 0.000 0.497 139 L N 4.980 126.219 121.223 0.027 0.000 2.049 139 L HA 0.020 4.356 4.340 -0.006 0.000 0.203 139 L C 0.730 177.577 176.870 -0.040 0.000 1.074 139 L CA 1.080 55.923 54.840 0.005 0.000 0.749 139 L CB -0.292 41.785 42.059 0.030 0.000 0.907 139 L HN 0.637 nan 8.230 nan 0.000 0.439 140 N N -1.667 117.003 118.700 -0.050 0.000 2.264 140 N HA 0.221 4.957 4.740 -0.006 0.000 0.288 140 N C -1.291 174.103 175.510 -0.195 0.000 1.094 140 N CA -0.362 52.574 53.050 -0.192 0.000 0.817 140 N CB 1.921 40.176 38.487 -0.386 0.000 1.604 140 N HN -0.230 nan 8.380 nan 0.000 0.473 141 T N 3.592 118.020 114.554 -0.211 0.000 2.743 141 T HA 0.319 4.666 4.350 -0.006 0.000 0.292 141 T C 0.729 175.326 174.700 -0.172 0.000 0.972 141 T CA -0.156 61.880 62.100 -0.107 0.000 0.967 141 T CB 0.108 68.944 68.868 -0.054 0.000 0.926 141 T HN 0.379 nan 8.240 nan 0.000 0.459 142 F N 1.756 121.636 119.950 -0.116 0.000 2.219 142 F HA 0.203 4.725 4.527 -0.008 0.000 0.294 142 F C 0.470 176.310 175.800 0.067 0.000 1.086 142 F CA 0.291 58.247 58.000 -0.073 0.000 1.330 142 F CB 0.102 39.010 39.000 -0.154 0.000 1.047 142 F HN 0.614 nan 8.300 nan 0.000 0.495 143 Y N -3.498 116.921 120.300 0.199 0.000 2.677 143 Y HA 0.591 5.138 4.550 -0.004 0.000 0.334 143 Y C -0.504 175.459 175.900 0.105 0.000 1.196 143 Y CA -2.192 55.978 58.100 0.116 0.000 1.059 143 Y CB 1.068 39.588 38.460 0.100 0.000 1.315 143 Y HN -0.288 nan 8.280 nan 0.000 0.455 144 S N 0.048 115.903 115.700 0.257 0.000 2.547 144 S HA 0.405 4.871 4.470 -0.006 0.000 0.270 144 S C -1.358 173.336 174.600 0.157 0.000 1.150 144 S CA -0.382 57.911 58.200 0.155 0.000 0.850 144 S CB 0.901 64.164 63.200 0.106 0.000 1.118 144 S HN 0.910 nan 8.310 nan 0.000 0.461 145 D N 1.492 121.970 120.400 0.131 0.000 2.782 145 D HA -0.170 4.466 4.640 -0.006 0.000 0.230 145 D C -0.266 176.102 176.300 0.114 0.000 1.165 145 D CA 0.868 54.936 54.000 0.113 0.000 0.664 145 D CB -0.984 39.869 40.800 0.088 0.000 1.056 145 D HN 0.567 nan 8.370 nan 0.000 0.423 146 R N 1.001 121.585 120.500 0.140 0.000 2.441 146 R HA 0.125 4.462 4.340 -0.006 0.000 0.300 146 R C 0.640 177.004 176.300 0.106 0.000 1.284 146 R CA -0.025 56.139 56.100 0.107 0.000 1.069 146 R CB 0.233 30.586 30.300 0.089 0.000 1.087 146 R HN 0.294 nan 8.270 nan 0.000 0.519 147 Q N 2.067 121.924 119.800 0.094 0.000 2.274 147 Q HA -0.052 4.284 4.340 -0.006 0.000 0.280 147 Q C -0.370 175.711 176.000 0.134 0.000 1.047 147 Q CA 0.495 56.356 55.803 0.098 0.000 0.907 147 Q CB 0.440 29.215 28.738 0.061 0.000 1.171 147 Q HN 0.384 nan 8.270 nan 0.000 0.381 148 H N 2.896 121.980 119.070 0.022 0.000 2.466 148 H HA 0.497 5.049 4.556 -0.006 0.000 0.338 148 H C -1.492 173.843 175.328 0.012 0.000 1.091 148 H CA -0.847 55.210 56.048 0.015 0.000 1.207 148 H CB 0.556 30.328 29.762 0.016 0.000 1.466 148 H HN 0.461 nan 8.280 nan 0.000 0.493 149 I N 7.596 127.914 120.570 -0.420 0.000 2.439 149 I HA 0.283 4.449 4.170 -0.006 0.000 0.283 149 I C -1.886 173.952 176.117 -0.465 0.000 1.023 149 I CA -1.661 59.408 61.300 -0.384 0.000 1.100 149 I CB 1.390 39.306 38.000 -0.140 0.000 1.238 149 I HN 0.662 nan 8.210 nan 0.000 0.445 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.951 63.100 -0.248 0.000 0.800 150 P CB 0.000 31.613 31.700 -0.146 0.000 0.726