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 2gkv_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.011 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 S N 4.485 120.153 115.700 -0.054 0.000 2.756 17 S HA 0.802 5.310 4.470 0.064 0.000 0.292 17 S C -0.047 174.468 174.600 -0.141 0.000 1.175 17 S CA -0.273 57.882 58.200 -0.076 0.000 0.833 17 S CB 1.447 64.602 63.200 -0.074 0.000 1.184 17 S HN 0.997 nan 8.310 nan 0.000 0.506 18 G N -0.275 108.413 108.800 -0.186 0.000 2.305 18 G HA2 0.502 4.500 3.960 0.064 0.000 0.243 18 G HA3 0.502 4.500 3.960 0.064 0.000 0.243 18 G C 0.766 175.531 174.900 -0.226 0.000 1.288 18 G CA 0.424 45.347 45.100 -0.296 0.000 0.901 18 G HN 1.916 nan 8.290 nan 0.000 0.516 30 A N 1.018 123.771 122.820 -0.112 0.000 2.520 30 A HA 0.528 4.886 4.320 0.064 0.000 0.245 30 A C 0.393 177.845 177.584 -0.220 0.000 1.072 30 A CA 0.174 52.084 52.037 -0.210 0.000 0.761 30 A CB -0.364 18.531 19.000 -0.174 0.000 1.004 30 A HN 0.479 nan 8.150 nan 0.000 0.499 31 I N -0.956 119.429 120.570 -0.309 0.000 2.730 31 I HA 0.754 4.962 4.170 0.064 0.000 0.298 31 I C -1.601 174.532 176.117 0.028 0.000 1.089 31 I CA -1.046 60.229 61.300 -0.042 0.000 1.041 31 I CB 2.118 40.039 38.000 -0.131 0.000 1.235 31 I HN 0.519 nan 8.210 nan 0.000 0.423 32 Y N 2.720 123.347 120.300 0.545 0.000 2.361 32 Y HA 0.523 5.111 4.550 0.063 0.000 0.337 32 Y C 0.585 176.688 175.900 0.338 0.000 0.965 32 Y CA -0.554 57.787 58.100 0.402 0.000 1.091 32 Y CB 2.228 40.850 38.460 0.269 0.000 1.182 32 Y HN 0.808 nan 8.280 nan 0.000 0.450 33 S N 0.811 116.539 115.700 0.046 0.000 2.666 33 S HA 0.575 5.084 4.470 0.064 0.000 0.279 33 S C 0.260 174.883 174.600 0.038 0.000 1.149 33 S CA -0.763 57.206 58.200 -0.385 0.000 1.020 33 S CB 0.991 63.718 63.200 -0.789 0.000 1.127 33 S HN 0.504 nan 8.310 nan 0.000 0.537 40 G N 0.739 109.563 108.800 0.039 0.000 2.450 40 G HA2 0.610 4.609 3.960 0.064 0.000 0.273 40 G HA3 0.610 4.609 3.960 0.064 0.000 0.273 40 G C -2.125 172.849 174.900 0.122 0.000 1.221 40 G CA -0.576 44.570 45.100 0.077 0.000 0.900 40 G HN 0.460 nan 8.290 nan 0.000 0.483 41 R N -1.039 119.499 120.500 0.063 0.000 2.564 41 R HA 0.669 5.048 4.340 0.064 0.000 0.284 41 R C -1.092 175.202 176.300 -0.010 0.000 1.031 41 R CA -0.425 55.636 56.100 -0.065 0.000 0.904 41 R CB 1.439 31.619 30.300 -0.200 0.000 1.199 41 R HN 0.756 nan 8.270 nan 0.000 0.443 42 c N 0.451 119.057 118.600 0.009 0.000 3.292 42 c HA 0.712 5.321 4.570 0.064 0.000 0.369 42 c C -0.495 173.519 174.090 -0.127 0.000 2.360 42 c CA -0.527 55.786 56.329 -0.027 0.000 1.526 42 c CB 2.262 44.780 42.510 0.014 0.000 2.784 42 c HN 0.825 nan 8.230 nan 0.000 0.490 43 S N 0.261 115.874 115.700 -0.144 0.000 2.513 43 S HA 0.572 5.081 4.470 0.064 0.000 0.299 43 S C -0.850 173.601 174.600 -0.249 0.000 1.087 43 S CA -0.345 57.746 58.200 -0.182 0.000 1.012 43 S CB 1.269 64.397 63.200 -0.120 0.000 1.044 43 S HN 0.583 nan 8.310 nan 0.000 0.485 44 L N 2.999 124.022 121.223 -0.334 0.000 2.490 44 L HA 0.338 4.717 4.340 0.064 0.000 0.274 44 L C 1.281 177.976 176.870 -0.291 0.000 1.201 44 L CA 0.347 54.937 54.840 -0.416 0.000 0.869 44 L CB 0.401 42.130 42.059 -0.550 0.000 1.123 44 L HN 0.885 nan 8.230 nan 0.000 0.484 45 G N 4.170 112.844 108.800 -0.210 0.000 2.632 45 G HA2 0.075 4.074 3.960 0.064 0.000 0.220 45 G HA3 0.075 4.074 3.960 0.064 0.000 0.220 45 G C -0.398 174.097 174.900 -0.676 0.000 1.439 45 G CA -0.032 44.880 45.100 -0.312 0.000 0.934 45 G HN 0.450 nan 8.290 nan 0.000 0.536 46 F N -0.085 119.895 119.950 0.050 0.000 2.588 46 F HA 0.473 5.036 4.527 0.061 0.000 0.314 46 F C 0.105 175.952 175.800 0.078 0.000 1.069 46 F CA -1.139 56.868 58.000 0.011 0.000 0.931 46 F CB 1.655 40.649 39.000 -0.010 0.000 1.260 46 F HN -0.006 nan 8.300 nan 0.000 0.465 47 N N -0.151 118.671 118.700 0.204 0.000 2.327 47 N HA 0.058 4.837 4.740 0.064 0.000 0.257 47 N C 1.046 176.663 175.510 0.179 0.000 1.281 47 N CA 0.401 53.611 53.050 0.267 0.000 0.942 47 N CB 0.738 39.335 38.487 0.184 0.000 1.199 47 N HN 0.654 nan 8.380 nan 0.000 0.532 48 S N -1.616 114.076 115.700 -0.014 0.000 2.571 48 S HA -0.078 4.430 4.470 0.064 0.000 0.245 48 S C 0.482 175.135 174.600 0.088 0.000 0.976 48 S CA 0.499 58.723 58.200 0.039 0.000 0.954 48 S CB -0.668 62.565 63.200 0.054 0.000 0.756 48 S HN 0.445 nan 8.310 nan 0.000 0.535 49 T N 2.715 117.268 114.554 -0.001 0.000 2.743 49 T HA 0.407 4.795 4.350 0.064 0.000 0.293 49 T C -0.861 173.769 174.700 -0.118 0.000 0.945 49 T CA -0.268 61.816 62.100 -0.028 0.000 1.030 49 T CB 0.123 68.963 68.868 -0.046 0.000 0.912 49 T HN 0.222 nan 8.240 nan 0.000 0.483 50 Y N 2.508 122.721 120.300 -0.145 0.000 2.323 50 Y HA 0.551 5.140 4.550 0.065 0.000 0.331 50 Y C -0.138 175.786 175.900 0.040 0.000 1.092 50 Y CA -0.841 57.292 58.100 0.055 0.000 1.150 50 Y CB 0.885 39.375 38.460 0.050 0.000 1.200 50 Y HN 0.593 nan 8.280 nan 0.000 0.472 51 Y N 1.933 122.488 120.300 0.425 0.000 2.669 51 Y HA 0.609 5.175 4.550 0.026 0.000 0.335 51 Y C -0.857 175.213 175.900 0.283 0.000 1.116 51 Y CA -1.720 56.483 58.100 0.172 0.000 1.081 51 Y CB 1.604 40.032 38.460 -0.053 0.000 1.297 51 Y HN 0.414 nan 8.280 nan 0.000 0.484 52 F N -0.556 119.420 119.950 0.045 0.000 2.563 52 F HA 0.824 5.400 4.527 0.081 0.000 0.316 52 F C -1.753 174.011 175.800 -0.061 0.000 1.076 52 F CA -1.516 56.491 58.000 0.010 0.000 0.921 52 F CB 0.741 39.673 39.000 -0.113 0.000 1.209 52 F HN 0.194 nan 8.300 nan 0.000 0.462 53 L N 2.443 123.809 121.223 0.238 0.000 2.375 53 L HA 0.683 5.062 4.340 0.064 0.000 0.271 53 L C 0.346 177.328 176.870 0.186 0.000 1.107 53 L CA -0.327 54.605 54.840 0.152 0.000 0.806 53 L CB 1.613 43.812 42.059 0.233 0.000 1.146 53 L HN 0.990 nan 8.230 nan 0.000 0.447 54 T N 0.529 115.129 114.554 0.077 0.000 2.647 54 T HA 0.642 5.030 4.350 0.064 0.000 0.295 54 T C -1.069 173.635 174.700 0.007 0.000 1.126 54 T CA -0.190 61.910 62.100 -0.000 0.000 1.040 54 T CB 1.458 70.254 68.868 -0.122 0.000 1.472 54 T HN 0.663 nan 8.240 nan 0.000 0.500 55 A N 0.185 122.944 122.820 -0.102 0.000 2.462 55 A HA 0.524 4.882 4.320 0.064 0.000 0.243 55 A C 1.573 179.059 177.584 -0.162 0.000 1.076 55 A CA 0.445 52.382 52.037 -0.167 0.000 0.773 55 A CB -0.268 18.411 19.000 -0.535 0.000 1.010 55 A HN 1.060 nan 8.150 nan 0.000 0.493 56 G N 0.561 109.341 108.800 -0.034 0.000 2.432 56 G HA2 -0.221 3.777 3.960 0.064 0.000 0.219 56 G HA3 -0.221 3.777 3.960 0.064 0.000 0.219 56 G C 1.215 176.072 174.900 -0.071 0.000 1.135 56 G CA 1.224 46.347 45.100 0.039 0.000 0.767 56 G HN 1.044 nan 8.290 nan 0.000 0.550 57 H N -0.970 117.838 119.070 -0.436 0.000 2.495 57 H HA 0.043 4.639 4.556 0.066 0.000 0.287 57 H C 2.157 177.318 175.328 -0.278 0.000 1.033 57 H CA 1.012 56.580 56.048 -0.799 0.000 1.307 57 H CB -0.705 28.160 29.762 -1.495 0.000 1.401 57 H HN 0.311 nan 8.280 nan 0.000 0.555 58 c N 1.693 120.038 118.600 -0.424 0.000 2.500 58 c HA -0.077 4.531 4.570 0.064 0.000 0.279 58 c C 3.135 177.382 174.090 0.262 0.000 1.288 58 c CA 1.576 57.892 56.329 -0.022 0.000 1.710 58 c CB -0.681 41.819 42.510 -0.017 0.000 2.052 58 c HN 0.815 nan 8.230 nan 0.000 0.488 59 T N -0.925 113.750 114.554 0.202 0.000 2.995 59 T HA -0.104 4.285 4.350 0.064 0.000 0.269 59 T C 0.672 175.485 174.700 0.189 0.000 1.091 59 T CA 0.953 63.232 62.100 0.298 0.000 1.128 59 T CB -0.435 68.528 68.868 0.158 0.000 0.891 59 T HN 0.599 nan 8.240 nan 0.000 0.492 63 A N 0.686 123.515 122.820 0.014 0.000 2.340 63 A HA 0.712 5.071 4.320 0.064 0.000 0.268 63 A C 1.280 178.839 177.584 -0.042 0.000 1.100 63 A CA 1.003 52.988 52.037 -0.087 0.000 0.803 63 A CB 0.815 19.686 19.000 -0.215 0.000 1.043 63 A HN 0.792 nan 8.150 nan 0.000 0.488 64 T N -1.321 113.156 114.554 -0.127 0.000 3.311 64 T HA 0.209 4.598 4.350 0.064 0.000 0.239 64 T C 0.700 175.314 174.700 -0.144 0.000 0.976 64 T CA 0.941 62.997 62.100 -0.073 0.000 1.283 64 T CB -0.496 68.345 68.868 -0.045 0.000 1.113 64 T HN 0.534 nan 8.240 nan 0.000 0.392 65 T N 1.766 116.127 114.554 -0.321 0.000 2.907 65 T HA 0.553 4.942 4.350 0.064 0.000 0.284 65 T C -1.509 172.653 174.700 -0.897 0.000 1.004 65 T CA -0.484 61.272 62.100 -0.574 0.000 1.063 65 T CB 0.855 69.237 68.868 -0.809 0.000 0.992 65 T HN 0.423 nan 8.240 nan 0.000 0.483 66 W N 1.144 122.083 121.300 -0.601 0.000 2.819 66 W HA 0.610 5.304 4.660 0.057 0.000 0.337 66 W C -0.859 175.432 176.519 -0.382 0.000 1.077 66 W CA -0.795 56.401 57.345 -0.248 0.000 1.226 66 W CB 1.211 30.705 29.460 0.056 0.000 1.419 66 W HN 0.503 nan 8.180 nan 0.000 0.502 67 W N 1.241 122.765 121.300 0.373 0.000 2.799 67 W HA 0.735 5.439 4.660 0.074 0.000 0.349 67 W C -0.052 176.686 176.519 0.366 0.000 1.100 67 W CA -1.433 56.079 57.345 0.278 0.000 1.174 67 W CB 1.431 30.979 29.460 0.148 0.000 1.427 67 W HN 0.427 nan 8.180 nan 0.000 0.547 79 S N -0.557 114.449 115.700 -1.157 0.000 2.474 79 S HA -0.011 4.498 4.470 0.064 0.000 0.235 79 S C 1.609 175.927 174.600 -0.471 0.000 0.997 79 S CA 0.935 58.552 58.200 -0.972 0.000 0.949 79 S CB -0.458 62.426 63.200 -0.526 0.000 0.766 79 S HN 0.861 nan 8.310 nan 0.000 0.517 80 A N 1.209 123.816 122.820 -0.355 0.000 2.168 80 A HA 0.281 4.640 4.320 0.064 0.000 0.215 80 A C 1.171 178.551 177.584 -0.339 0.000 1.152 80 A CA 0.418 52.296 52.037 -0.264 0.000 0.716 80 A CB -0.552 18.346 19.000 -0.171 0.000 0.794 80 A HN 0.465 nan 8.150 nan 0.000 0.465 81 R N -1.154 119.085 120.500 -0.436 0.000 3.416 81 R HA -0.145 4.233 4.340 0.064 0.000 0.263 81 R C 0.855 176.835 176.300 -0.532 0.000 1.053 81 R CA 1.185 56.799 56.100 -0.810 0.000 0.705 81 R CB -2.742 26.732 30.300 -1.376 0.000 1.124 81 R HN 0.755 nan 8.270 nan 0.000 0.444 82 T N -6.873 107.610 114.554 -0.118 0.000 2.985 82 T HA 0.141 4.529 4.350 0.064 0.000 0.254 82 T C 0.610 175.424 174.700 0.190 0.000 1.021 82 T CA 0.314 62.434 62.100 0.034 0.000 0.957 82 T CB 0.709 69.568 68.868 -0.015 0.000 1.047 82 T HN 0.105 nan 8.240 nan 0.000 0.511 83 T N 2.917 117.643 114.554 0.286 0.000 2.842 83 T HA 0.584 4.972 4.350 0.064 0.000 0.308 83 T C -0.255 174.677 174.700 0.386 0.000 1.041 83 T CA -0.475 61.789 62.100 0.273 0.000 0.964 83 T CB 1.494 70.467 68.868 0.175 0.000 0.972 83 T HN 0.091 nan 8.240 nan 0.000 0.460 84 V N 5.117 125.178 119.914 0.246 0.000 2.614 84 V HA 0.214 4.373 4.120 0.064 0.000 0.291 84 V C 1.211 177.340 176.094 0.058 0.000 1.049 84 V CA -0.048 62.233 62.300 -0.031 0.000 1.038 84 V CB 1.057 32.809 31.823 -0.118 0.000 0.980 84 V HN 0.839 nan 8.190 nan 0.000 0.481 85 L N 2.886 124.138 121.223 0.050 0.000 2.262 85 L HA 0.496 4.875 4.340 0.064 0.000 0.197 85 L C 1.168 178.131 176.870 0.154 0.000 1.073 85 L CA 1.265 56.230 54.840 0.209 0.000 0.800 85 L CB 0.013 42.257 42.059 0.309 0.000 0.987 85 L HN 0.884 nan 8.230 nan 0.000 0.470 86 G N -1.124 107.693 108.800 0.027 0.000 2.393 86 G HA2 0.350 4.348 3.960 0.064 0.000 0.264 86 G HA3 0.350 4.348 3.960 0.064 0.000 0.264 86 G C -1.369 173.492 174.900 -0.064 0.000 1.221 86 G CA 0.191 45.268 45.100 -0.039 0.000 0.912 86 G HN 0.013 nan 8.290 nan 0.000 0.483 87 T N -2.126 112.384 114.554 -0.073 0.000 2.912 87 T HA 0.623 5.012 4.350 0.064 0.000 0.299 87 T C -0.249 174.437 174.700 -0.023 0.000 1.052 87 T CA -0.284 61.798 62.100 -0.029 0.000 0.996 87 T CB 1.567 70.405 68.868 -0.051 0.000 1.070 87 T HN 0.650 nan 8.240 nan 0.000 0.465 88 T N 2.808 117.405 114.554 0.072 0.000 2.902 88 T HA 0.205 4.593 4.350 0.064 0.000 0.301 88 T C 1.036 175.723 174.700 -0.022 0.000 1.012 88 T CA -0.169 61.956 62.100 0.042 0.000 1.151 88 T CB 0.631 69.595 68.868 0.160 0.000 0.946 88 T HN 0.740 nan 8.240 nan 0.000 0.542 89 S N 1.395 117.042 115.700 -0.089 0.000 2.520 89 S HA 0.439 4.948 4.470 0.064 0.000 0.219 89 S C 0.823 175.358 174.600 -0.108 0.000 1.028 89 S CA -0.053 58.103 58.200 -0.074 0.000 0.921 89 S CB 0.645 63.824 63.200 -0.035 0.000 0.844 89 S HN 0.996 nan 8.310 nan 0.000 0.495 90 G N 0.073 108.783 108.800 -0.150 0.000 2.632 90 G HA2 0.580 4.579 3.960 0.064 0.000 0.292 90 G HA3 0.580 4.579 3.960 0.064 0.000 0.292 90 G C -1.258 173.688 174.900 0.076 0.000 1.465 90 G CA -0.195 44.890 45.100 -0.025 0.000 0.824 90 G HN 0.116 nan 8.290 nan 0.000 0.509 100 N N -1.252 117.296 118.700 -0.253 0.000 1.678 100 N HA -0.139 4.640 4.740 0.064 0.000 0.212 100 N C 0.297 175.831 175.510 0.040 0.000 1.147 100 N CA 2.063 55.108 53.050 -0.008 0.000 4.069 100 N CB -1.411 37.111 38.487 0.057 0.000 0.680 100 N HN 0.656 nan 8.380 nan 0.000 0.280 101 N N 0.478 119.162 118.700 -0.026 0.000 2.879 101 N HA 0.497 5.276 4.740 0.064 0.000 0.329 101 N C -1.094 174.471 175.510 0.091 0.000 1.337 101 N CA -0.484 52.578 53.050 0.019 0.000 0.844 101 N CB 1.005 39.405 38.487 -0.145 0.000 1.236 101 N HN 0.104 nan 8.380 nan 0.000 0.601 102 D N -0.023 120.470 120.400 0.155 0.000 2.823 102 D HA 0.181 4.860 4.640 0.064 0.000 0.255 102 D C -1.847 174.595 176.300 0.237 0.000 1.257 102 D CA -0.212 53.971 54.000 0.304 0.000 0.803 102 D CB -0.051 41.021 40.800 0.454 0.000 1.384 102 D HN 0.500 nan 8.370 nan 0.000 0.541 103 Y N -0.757 119.673 120.300 0.215 0.000 2.597 103 Y HA 0.893 5.476 4.550 0.055 0.000 0.340 103 Y C -0.294 175.721 175.900 0.191 0.000 1.097 103 Y CA -1.323 56.883 58.100 0.177 0.000 1.037 103 Y CB 1.314 39.882 38.460 0.181 0.000 1.305 103 Y HN 0.093 nan 8.280 nan 0.000 0.463 104 G N 1.135 110.176 108.800 0.401 0.000 2.623 104 G HA2 0.611 4.609 3.960 0.064 0.000 0.290 104 G HA3 0.611 4.609 3.960 0.064 0.000 0.290 104 G C -2.457 172.453 174.900 0.017 0.000 1.437 104 G CA -0.926 44.318 45.100 0.240 0.000 0.798 104 G HN 1.000 nan 8.290 nan 0.000 0.488 105 I N 0.025 120.436 120.570 -0.265 0.000 2.686 105 I HA 0.669 4.877 4.170 0.064 0.000 0.295 105 I C -1.216 174.591 176.117 -0.516 0.000 1.114 105 I CA -1.054 59.952 61.300 -0.490 0.000 1.038 105 I CB 2.340 39.799 38.000 -0.903 0.000 1.238 105 I HN 0.330 nan 8.210 nan 0.000 0.420 106 V N 6.978 126.445 119.914 -0.744 0.000 2.483 106 V HA 0.467 4.625 4.120 0.064 0.000 0.297 106 V C -0.084 175.673 176.094 -0.561 0.000 1.027 106 V CA -0.685 61.114 62.300 -0.836 0.000 0.855 106 V CB 1.652 32.433 31.823 -1.738 0.000 0.995 106 V HN 0.698 nan 8.190 nan 0.000 0.424 107 R N 3.292 123.648 120.500 -0.239 0.000 2.347 107 R HA 0.319 4.697 4.340 0.064 0.000 0.304 107 R C -1.029 175.124 176.300 -0.245 0.000 1.072 107 R CA -0.383 55.550 56.100 -0.279 0.000 0.980 107 R CB 0.381 30.541 30.300 -0.233 0.000 0.986 107 R HN 0.628 nan 8.270 nan 0.000 0.448 108 Y N 2.297 122.505 120.300 -0.154 0.000 2.526 108 Y HA -0.030 4.558 4.550 0.063 0.000 0.330 108 Y C 1.616 177.478 175.900 -0.064 0.000 1.156 108 Y CA 0.824 58.906 58.100 -0.030 0.000 1.419 108 Y CB 1.463 39.947 38.460 0.039 0.000 1.250 108 Y HN 0.737 nan 8.280 nan 0.000 0.540 109 T N -2.013 112.631 114.554 0.150 0.000 2.975 109 T HA 0.090 4.479 4.350 0.064 0.000 0.257 109 T C 0.283 175.024 174.700 0.069 0.000 1.003 109 T CA -0.354 61.784 62.100 0.064 0.000 0.932 109 T CB 0.029 68.905 68.868 0.013 0.000 1.087 109 T HN 0.420 nan 8.240 nan 0.000 0.512 110 N N 2.936 121.711 118.700 0.125 0.000 2.420 110 N HA 0.138 4.917 4.740 0.064 0.000 0.249 110 N C 1.179 176.696 175.510 0.012 0.000 1.033 110 N CA 0.256 53.355 53.050 0.081 0.000 0.944 110 N CB 1.710 40.275 38.487 0.131 0.000 1.113 110 N HN 0.409 nan 8.380 nan 0.000 0.502 111 T N -0.240 114.301 114.554 -0.021 0.000 3.085 111 T HA -0.015 4.374 4.350 0.064 0.000 0.263 111 T C 1.345 175.992 174.700 -0.089 0.000 1.127 111 T CA 0.886 62.941 62.100 -0.075 0.000 1.103 111 T CB -0.012 68.820 68.868 -0.060 0.000 0.921 111 T HN 0.339 nan 8.240 nan 0.000 0.510 112 T N 1.232 115.755 114.554 -0.051 0.000 2.939 112 T HA 0.344 4.733 4.350 0.064 0.000 0.254 112 T C 0.787 175.454 174.700 -0.054 0.000 1.041 112 T CA -0.216 61.858 62.100 -0.044 0.000 1.142 112 T CB -0.193 68.668 68.868 -0.012 0.000 0.874 112 T HN 0.438 nan 8.240 nan 0.000 0.452 113 I N 4.414 124.958 120.570 -0.044 0.000 2.618 113 I HA 0.117 4.326 4.170 0.064 0.000 0.284 113 I C -2.097 173.955 176.117 -0.110 0.000 1.146 113 I CA -2.312 58.964 61.300 -0.039 0.000 1.425 113 I CB 0.970 38.988 38.000 0.029 0.000 1.383 113 I HN 0.024 nan 8.210 nan 0.000 0.562 114 P HA 0.095 nan 4.420 nan 0.000 0.271 114 P C -1.558 175.680 177.300 -0.104 0.000 1.216 114 P CA -0.121 62.923 63.100 -0.094 0.000 0.776 114 P CB 0.377 32.050 31.700 -0.046 0.000 0.881 115 K N 2.046 122.376 120.400 -0.116 0.000 2.606 115 K HA 0.245 4.603 4.320 0.064 0.000 0.196 115 K C -0.597 176.093 176.600 0.150 0.000 1.048 115 K CA -0.469 55.788 56.287 -0.049 0.000 1.017 115 K CB 0.697 33.044 32.500 -0.255 0.000 1.413 115 K HN 0.359 nan 8.250 nan 0.000 0.568 116 D N 1.130 121.577 120.400 0.080 0.000 2.425 116 D HA -0.001 4.678 4.640 0.064 0.000 0.247 116 D C 0.839 177.138 176.300 -0.003 0.000 1.147 116 D CA 0.262 54.305 54.000 0.072 0.000 0.879 116 D CB 1.485 42.294 40.800 0.014 0.000 1.179 116 D HN 0.571 nan 8.370 nan 0.000 0.456 117 G N 1.671 110.448 108.800 -0.039 0.000 3.401 117 G HA2 0.244 4.242 3.960 0.064 0.000 0.251 117 G HA3 0.244 4.242 3.960 0.064 0.000 0.251 117 G C 0.413 175.219 174.900 -0.158 0.000 0.960 117 G CA -0.159 44.730 45.100 -0.352 0.000 1.900 117 G HN 0.488 nan 8.290 nan 0.000 0.645 118 T N -3.492 110.996 114.554 -0.110 0.000 2.812 118 T HA 0.585 4.973 4.350 0.064 0.000 0.294 118 T C -1.098 173.517 174.700 -0.141 0.000 1.159 118 T CA -0.750 61.288 62.100 -0.103 0.000 1.008 118 T CB 2.393 71.212 68.868 -0.082 0.000 1.289 118 T HN 0.090 nan 8.240 nan 0.000 0.514 119 V N 2.093 121.865 119.914 -0.238 0.000 2.305 119 V HA 0.653 4.811 4.120 0.064 0.000 0.275 119 V C 1.376 177.332 176.094 -0.230 0.000 1.020 119 V CA 0.359 62.469 62.300 -0.317 0.000 0.811 119 V CB -0.160 31.285 31.823 -0.629 0.000 1.031 119 V HN 1.598 nan 8.190 nan 0.000 0.439 120 G N 4.922 113.641 108.800 -0.136 0.000 2.629 120 G HA2 -0.268 3.731 3.960 0.064 0.000 0.313 120 G HA3 -0.268 3.731 3.960 0.064 0.000 0.313 120 G C 1.074 175.932 174.900 -0.071 0.000 1.217 120 G CA 0.531 45.583 45.100 -0.080 0.000 0.994 120 G HN 1.332 nan 8.290 nan 0.000 0.549 121 G N 0.098 108.868 108.800 -0.050 0.000 2.920 121 G HA2 0.341 4.340 3.960 0.064 0.000 0.208 121 G HA3 0.341 4.340 3.960 0.064 0.000 0.208 121 G C 0.812 175.685 174.900 -0.045 0.000 1.159 121 G CA 1.451 46.529 45.100 -0.036 0.000 0.784 121 G HN 0.826 nan 8.290 nan 0.000 0.535 122 Q N 1.828 121.574 119.800 -0.090 0.000 2.322 122 Q HA 0.204 4.582 4.340 0.064 0.000 0.256 122 Q C -0.718 175.211 176.000 -0.118 0.000 0.960 122 Q CA -0.550 55.193 55.803 -0.101 0.000 0.934 122 Q CB 0.461 29.090 28.738 -0.181 0.000 1.200 122 Q HN 0.125 nan 8.270 nan 0.000 0.435 123 D N 4.530 124.896 120.400 -0.057 0.000 2.425 123 D HA 0.064 4.743 4.640 0.064 0.000 0.247 123 D C -0.098 176.170 176.300 -0.053 0.000 1.147 123 D CA 0.371 54.343 54.000 -0.046 0.000 0.879 123 D CB 0.780 41.571 40.800 -0.014 0.000 1.179 123 D HN 0.501 nan 8.370 nan 0.000 0.456 124 I N 2.207 122.742 120.570 -0.059 0.000 2.321 124 I HA 0.051 4.260 4.170 0.064 0.000 0.291 124 I C 1.464 177.551 176.117 -0.050 0.000 0.998 124 I CA -0.128 61.140 61.300 -0.053 0.000 1.227 124 I CB 1.275 39.251 38.000 -0.040 0.000 1.368 124 I HN 0.399 nan 8.210 nan 0.000 0.466 125 T N 0.452 114.983 114.554 -0.039 0.000 2.986 125 T HA 0.216 4.605 4.350 0.064 0.000 0.264 125 T C 0.498 175.177 174.700 -0.035 0.000 0.964 125 T CA 0.043 62.130 62.100 -0.021 0.000 0.895 125 T CB 0.295 69.162 68.868 -0.002 0.000 1.163 125 T HN 0.586 nan 8.240 nan 0.000 0.517 126 S N 0.162 115.824 115.700 -0.063 0.000 2.656 126 S HA 0.867 5.376 4.470 0.064 0.000 0.273 126 S C -1.272 173.250 174.600 -0.131 0.000 1.168 126 S CA -0.621 57.533 58.200 -0.076 0.000 0.817 126 S CB 1.411 64.582 63.200 -0.048 0.000 1.146 126 S HN 0.830 nan 8.310 nan 0.000 0.475 127 A N 0.028 122.771 122.820 -0.127 0.000 2.356 127 A HA 1.026 5.384 4.320 0.064 0.000 0.323 127 A C -0.210 177.315 177.584 -0.098 0.000 1.119 127 A CA -0.517 51.425 52.037 -0.159 0.000 0.790 127 A CB 1.228 20.114 19.000 -0.189 0.000 1.273 127 A HN 2.082 nan 8.150 nan 0.000 0.452 128 A N 1.295 124.063 122.820 -0.086 0.000 2.606 128 A HA 0.703 5.062 4.320 0.064 0.000 0.293 128 A C -1.041 176.520 177.584 -0.038 0.000 1.082 128 A CA -0.843 51.163 52.037 -0.051 0.000 0.685 128 A CB 0.992 19.969 19.000 -0.038 0.000 1.284 128 A HN 0.728 nan 8.150 nan 0.000 0.408 129 N N 0.928 119.613 118.700 -0.024 0.000 2.529 129 N HA 0.478 5.256 4.740 0.064 0.000 0.278 129 N C 0.301 175.808 175.510 -0.005 0.000 1.146 129 N CA 0.372 53.417 53.050 -0.008 0.000 0.980 129 N CB 1.609 40.094 38.487 -0.003 0.000 1.124 129 N HN 0.898 nan 8.380 nan 0.000 0.458 130 A N 1.320 124.144 122.820 0.006 0.000 2.498 130 A HA 0.361 4.719 4.320 0.064 0.000 0.239 130 A C 0.577 178.165 177.584 0.007 0.000 1.068 130 A CA 0.017 52.056 52.037 0.002 0.000 0.766 130 A CB -0.129 18.881 19.000 0.016 0.000 1.003 130 A HN 0.690 nan 8.150 nan 0.000 0.497 131 T N -0.977 113.576 114.554 -0.002 0.000 2.907 131 T HA 0.561 4.950 4.350 0.064 0.000 0.292 131 T C -0.369 174.331 174.700 0.001 0.000 1.043 131 T CA -0.801 61.300 62.100 0.002 0.000 1.003 131 T CB 1.042 69.909 68.868 -0.002 0.000 1.084 131 T HN 0.591 nan 8.240 nan 0.000 0.483 132 V N 2.409 122.327 119.914 0.008 0.000 2.585 132 V HA 0.444 4.603 4.120 0.064 0.000 0.296 132 V C 1.797 177.890 176.094 -0.001 0.000 1.035 132 V CA 1.483 63.787 62.300 0.008 0.000 1.084 132 V CB 0.003 31.835 31.823 0.015 0.000 0.953 132 V HN 1.515 nan 8.190 nan 0.000 0.483 133 G N 4.014 112.810 108.800 -0.007 0.000 2.241 133 G HA2 -0.301 3.697 3.960 0.064 0.000 0.244 133 G HA3 -0.301 3.697 3.960 0.064 0.000 0.244 133 G C 0.397 175.284 174.900 -0.023 0.000 0.998 133 G CA 0.263 45.355 45.100 -0.013 0.000 0.621 133 G HN 0.689 nan 8.290 nan 0.000 0.519 134 M N 1.823 121.407 119.600 -0.027 0.000 2.240 134 M HA 0.425 4.943 4.480 0.064 0.000 0.346 134 M C 0.973 177.240 176.300 -0.056 0.000 1.236 134 M CA 0.692 55.969 55.300 -0.038 0.000 0.986 134 M CB 0.380 32.956 32.600 -0.041 0.000 1.786 134 M HN 0.892 nan 8.290 nan 0.000 0.457 135 A N 5.891 128.677 122.820 -0.057 0.000 2.404 135 A HA 0.540 4.899 4.320 0.064 0.000 0.273 135 A C -0.548 176.967 177.584 -0.115 0.000 1.144 135 A CA -0.520 51.473 52.037 -0.074 0.000 0.806 135 A CB -0.186 18.780 19.000 -0.057 0.000 1.080 135 A HN 0.878 nan 8.150 nan 0.000 0.509 136 V N 0.223 120.044 119.914 -0.156 0.000 3.078 136 V HA 0.939 5.098 4.120 0.064 0.000 0.311 136 V C -0.277 175.627 176.094 -0.316 0.000 1.138 136 V CA -0.572 61.578 62.300 -0.249 0.000 1.007 136 V CB 1.750 33.415 31.823 -0.264 0.000 1.045 136 V HN 0.743 nan 8.190 nan 0.000 0.432 137 T N 2.233 116.467 114.554 -0.532 0.000 2.893 137 T HA 0.631 5.020 4.350 0.064 0.000 0.293 137 T C -0.756 173.666 174.700 -0.463 0.000 1.027 137 T CA -0.559 61.215 62.100 -0.543 0.000 0.988 137 T CB 1.963 70.350 68.868 -0.801 0.000 1.043 137 T HN 0.969 nan 8.240 nan 0.000 0.461 138 R N 1.609 122.032 120.500 -0.129 0.000 2.589 138 R HA 0.700 5.079 4.340 0.064 0.000 0.293 138 R C -0.873 175.522 176.300 0.159 0.000 0.963 138 R CA -0.831 55.312 56.100 0.071 0.000 0.905 138 R CB 1.404 31.829 30.300 0.209 0.000 1.144 138 R HN 0.601 nan 8.270 nan 0.000 0.459 139 R N 1.842 122.453 120.500 0.186 0.000 2.621 139 R HA 0.583 4.962 4.340 0.064 0.000 0.292 139 R C -1.338 175.006 176.300 0.074 0.000 0.969 139 R CA -0.563 55.615 56.100 0.129 0.000 0.887 139 R CB 2.183 32.550 30.300 0.112 0.000 1.180 139 R HN 0.819 nan 8.270 nan 0.000 0.450 140 G N -0.273 108.566 108.800 0.064 0.000 2.695 140 G HA2 0.211 4.209 3.960 0.064 0.000 0.290 140 G HA3 0.211 4.209 3.960 0.064 0.000 0.290 140 G C 0.023 174.928 174.900 0.008 0.000 1.410 140 G CA -0.376 44.739 45.100 0.025 0.000 0.844 140 G HN 0.581 nan 8.290 nan 0.000 0.478 141 S N -1.201 114.484 115.700 -0.025 0.000 2.562 141 S HA 0.021 4.529 4.470 0.064 0.000 0.221 141 S C 1.568 176.166 174.600 -0.003 0.000 0.975 141 S CA 1.626 59.806 58.200 -0.032 0.000 0.918 141 S CB 0.117 63.265 63.200 -0.086 0.000 0.772 141 S HN 0.417 nan 8.310 nan 0.000 0.531 142 T N 2.078 116.639 114.554 0.012 0.000 3.004 142 T HA 0.147 4.536 4.350 0.064 0.000 0.243 142 T C 1.112 175.844 174.700 0.053 0.000 1.020 142 T CA 1.202 63.318 62.100 0.026 0.000 1.145 142 T CB -0.079 68.799 68.868 0.018 0.000 0.876 142 T HN 0.764 nan 8.240 nan 0.000 0.449 157 T N 1.694 116.170 114.554 -0.131 0.000 2.771 157 T HA 0.705 5.094 4.350 0.064 0.000 0.281 157 T C -1.097 173.365 174.700 -0.398 0.000 0.982 157 T CA -0.210 61.819 62.100 -0.118 0.000 0.978 157 T CB 0.791 69.635 68.868 -0.040 0.000 0.930 157 T HN 0.441 nan 8.240 nan 0.000 0.447 158 H N 1.010 120.089 119.070 0.015 0.000 2.771 158 H HA 0.539 5.133 4.556 0.064 0.000 0.361 158 H C -0.727 174.574 175.328 -0.045 0.000 1.108 158 H CA -0.590 55.456 56.048 -0.004 0.000 1.201 158 H CB 2.220 31.990 29.762 0.013 0.000 1.681 158 H HN 0.486 nan 8.280 nan 0.000 0.534 159 S N 0.677 116.408 115.700 0.052 0.000 2.536 159 S HA 0.793 5.302 4.470 0.064 0.000 0.298 159 S C 0.390 174.979 174.600 -0.018 0.000 1.083 159 S CA -0.214 57.965 58.200 -0.036 0.000 0.995 159 S CB 2.461 65.624 63.200 -0.062 0.000 1.058 159 S HN 0.930 nan 8.310 nan 0.000 0.488 160 G N 1.151 109.918 108.800 -0.055 0.000 2.619 160 G HA2 0.633 4.631 3.960 0.064 0.000 0.146 160 G HA3 0.633 4.631 3.960 0.064 0.000 0.146 160 G C -1.234 173.628 174.900 -0.063 0.000 1.192 160 G CA 0.042 45.117 45.100 -0.041 0.000 1.063 160 G HN 1.204 nan 8.290 nan 0.000 0.538 161 S N -1.371 114.296 115.700 -0.055 0.000 2.579 161 S HA 0.649 5.157 4.470 0.064 0.000 0.272 161 S C -1.035 173.534 174.600 -0.053 0.000 1.141 161 S CA -0.598 57.568 58.200 -0.058 0.000 0.843 161 S CB 1.644 64.822 63.200 -0.038 0.000 1.122 161 S HN 1.055 nan 8.310 nan 0.000 0.468 162 V N 2.804 122.686 119.914 -0.052 0.000 2.470 162 V HA 0.276 4.434 4.120 0.064 0.000 0.276 162 V C 1.692 177.782 176.094 -0.007 0.000 1.040 162 V CA 0.592 62.874 62.300 -0.029 0.000 1.008 162 V CB 0.473 32.281 31.823 -0.024 0.000 0.990 162 V HN 1.191 nan 8.190 nan 0.000 0.477 163 T N 1.375 115.932 114.554 0.006 0.000 3.037 163 T HA 0.559 4.948 4.350 0.064 0.000 0.252 163 T C 0.455 175.175 174.700 0.033 0.000 1.073 163 T CA 0.513 62.620 62.100 0.013 0.000 1.091 163 T CB 0.475 69.345 68.868 0.004 0.000 0.935 163 T HN 1.029 nan 8.240 nan 0.000 0.488 164 A N 0.327 123.179 122.820 0.054 0.000 2.608 164 A HA 0.710 5.069 4.320 0.064 0.000 0.292 164 A C -1.697 175.946 177.584 0.097 0.000 1.066 164 A CA -0.986 51.095 52.037 0.075 0.000 0.676 164 A CB 0.873 19.930 19.000 0.094 0.000 1.277 164 A HN 0.309 nan 8.150 nan 0.000 0.413 165 L N 0.915 122.191 121.223 0.089 0.000 2.303 165 L HA 0.570 4.948 4.340 0.064 0.000 0.266 165 L C 0.608 177.538 176.870 0.100 0.000 1.011 165 L CA -0.998 53.900 54.840 0.097 0.000 0.818 165 L CB 1.397 43.498 42.059 0.069 0.000 1.326 165 L HN 0.906 nan 8.230 nan 0.000 0.435 166 N N 0.931 119.696 118.700 0.108 0.000 2.740 166 N HA -0.161 4.618 4.740 0.064 0.000 0.248 166 N C -0.294 175.272 175.510 0.094 0.000 1.062 166 N CA 0.704 53.813 53.050 0.098 0.000 0.704 166 N CB -0.262 38.269 38.487 0.073 0.000 0.968 166 N HN 0.768 nan 8.380 nan 0.000 0.547 167 A N 0.171 123.058 122.820 0.112 0.000 2.425 167 A HA 0.443 4.801 4.320 0.064 0.000 0.249 167 A C 0.621 178.182 177.584 -0.038 0.000 1.084 167 A CA 0.423 52.497 52.037 0.061 0.000 0.781 167 A CB 0.560 19.650 19.000 0.151 0.000 1.019 167 A HN 0.202 nan 8.150 nan 0.000 0.490 168 T N 1.903 116.395 114.554 -0.104 0.000 2.767 168 T HA 0.522 4.911 4.350 0.064 0.000 0.284 168 T C -0.518 173.942 174.700 -0.400 0.000 0.973 168 T CA -0.218 61.762 62.100 -0.200 0.000 0.996 168 T CB 0.910 69.731 68.868 -0.079 0.000 0.927 168 T HN 0.467 nan 8.240 nan 0.000 0.456 169 V N 4.080 123.650 119.914 -0.574 0.000 2.483 169 V HA 0.441 4.599 4.120 0.064 0.000 0.297 169 V C -0.178 175.439 176.094 -0.795 0.000 1.027 169 V CA -1.124 60.697 62.300 -0.799 0.000 0.855 169 V CB 1.643 32.773 31.823 -1.156 0.000 0.995 169 V HN 0.766 nan 8.190 nan 0.000 0.424 170 N N 3.174 121.515 118.700 -0.599 0.000 2.500 170 N HA 0.287 5.066 4.740 0.064 0.000 0.236 170 N C 0.060 175.364 175.510 -0.344 0.000 1.022 170 N CA -0.359 52.442 53.050 -0.415 0.000 0.935 170 N CB 0.568 38.907 38.487 -0.247 0.000 1.147 170 N HN 0.537 nan 8.380 nan 0.000 0.512 171 Y N 2.328 122.561 120.300 -0.113 0.000 2.578 171 Y HA 0.261 4.849 4.550 0.063 0.000 0.297 171 Y C 1.746 177.622 175.900 -0.041 0.000 1.176 171 Y CA 0.480 58.545 58.100 -0.058 0.000 1.315 171 Y CB -0.456 38.007 38.460 0.004 0.000 1.031 171 Y HN 0.675 nan 8.280 nan 0.000 0.524 172 G N -1.046 107.788 108.800 0.057 0.000 2.707 172 G HA2 0.184 4.183 3.960 0.064 0.000 0.686 172 G HA3 0.184 4.183 3.960 0.064 0.000 0.686 172 G C 0.546 175.467 174.900 0.035 0.000 1.315 172 G CA -0.402 44.716 45.100 0.031 0.000 0.832 172 G HN 0.940 nan 8.290 nan 0.000 0.573 173 G N -0.964 107.845 108.800 0.016 0.000 2.321 173 G HA2 0.335 4.334 3.960 0.064 0.000 0.287 173 G HA3 0.335 4.334 3.960 0.064 0.000 0.287 173 G C 2.120 177.020 174.900 -0.000 0.000 1.018 173 G CA 1.229 46.337 45.100 0.013 0.000 0.855 173 G HN 3.123 nan 8.290 nan 0.000 0.507 174 G N -1.254 107.533 108.800 -0.022 0.000 2.176 174 G HA2 -0.254 3.745 3.960 0.064 0.000 0.253 174 G HA3 -0.254 3.745 3.960 0.064 0.000 0.253 174 G C 0.132 174.977 174.900 -0.093 0.000 0.979 174 G CA 0.538 45.610 45.100 -0.047 0.000 0.641 174 G HN 0.797 nan 8.290 nan 0.000 0.530 175 D N 1.291 121.645 120.400 -0.076 0.000 2.558 175 D HA 0.443 5.121 4.640 0.064 0.000 0.221 175 D C 0.366 176.573 176.300 -0.156 0.000 1.143 175 D CA 0.153 54.068 54.000 -0.141 0.000 1.010 175 D CB 0.967 41.802 40.800 0.057 0.000 1.068 175 D HN 0.221 nan 8.370 nan 0.000 0.511 176 V N 1.588 121.326 119.914 -0.292 0.000 2.483 176 V HA 0.411 4.569 4.120 0.064 0.000 0.295 176 V C 0.453 176.190 176.094 -0.596 0.000 1.035 176 V CA -0.938 61.085 62.300 -0.462 0.000 0.896 176 V CB 1.899 33.420 31.823 -0.502 0.000 0.986 176 V HN 0.234 nan 8.190 nan 0.000 0.447 177 V N 2.418 121.964 119.914 -0.613 0.000 2.555 177 V HA 0.711 4.869 4.120 0.064 0.000 0.302 177 V C -1.304 174.468 176.094 -0.536 0.000 1.038 177 V CA -0.751 61.295 62.300 -0.422 0.000 0.887 177 V CB 1.418 33.192 31.823 -0.082 0.000 0.991 177 V HN 0.641 nan 8.190 nan 0.000 0.434 178 Y N 2.067 122.335 120.300 -0.054 0.000 2.487 178 Y HA 0.771 5.358 4.550 0.062 0.000 0.337 178 Y C 1.235 177.141 175.900 0.011 0.000 1.076 178 Y CA 0.044 58.121 58.100 -0.038 0.000 1.115 178 Y CB 2.026 40.466 38.460 -0.034 0.000 1.235 178 Y HN 1.208 nan 8.280 nan 0.000 0.468 179 G N 1.645 110.557 108.800 0.186 0.000 2.160 179 G HA2 -0.212 3.786 3.960 0.064 0.000 0.244 179 G HA3 -0.212 3.786 3.960 0.064 0.000 0.244 179 G C -0.338 174.653 174.900 0.153 0.000 1.022 179 G CA -0.471 44.718 45.100 0.150 0.000 0.741 179 G HN 0.282 nan 8.290 nan 0.000 0.508 180 M N -0.041 119.647 119.600 0.147 0.000 2.274 180 M HA 0.469 4.987 4.480 0.064 0.000 0.344 180 M C 1.054 177.512 176.300 0.264 0.000 1.161 180 M CA -1.004 54.424 55.300 0.213 0.000 1.126 180 M CB 0.679 33.392 32.600 0.189 0.000 1.522 180 M HN 0.107 nan 8.290 nan 0.000 0.461 181 I N 2.246 123.004 120.570 0.314 0.000 2.416 181 I HA 0.205 4.414 4.170 0.064 0.000 0.288 181 I C 0.723 177.068 176.117 0.380 0.000 1.051 181 I CA -0.076 61.402 61.300 0.297 0.000 1.375 181 I CB 0.357 38.518 38.000 0.269 0.000 1.407 181 I HN 0.552 nan 8.210 nan 0.000 0.516 182 R N 5.014 125.672 120.500 0.264 0.000 2.407 182 R HA 0.593 4.972 4.340 0.064 0.000 0.303 182 R C -0.523 175.805 176.300 0.046 0.000 0.981 182 R CA -0.313 55.858 56.100 0.118 0.000 0.905 182 R CB 1.452 31.837 30.300 0.142 0.000 1.099 182 R HN 0.821 nan 8.270 nan 0.000 0.459 183 T N 0.264 114.808 114.554 -0.017 0.000 2.865 183 T HA 0.372 4.760 4.350 0.064 0.000 0.294 183 T C -0.429 174.242 174.700 -0.048 0.000 1.119 183 T CA -1.103 61.002 62.100 0.008 0.000 1.007 183 T CB 1.436 70.348 68.868 0.074 0.000 1.225 183 T HN 0.698 nan 8.240 nan 0.000 0.515 191 c N 2.670 121.231 118.600 -0.065 0.000 2.553 191 c HA 0.776 5.384 4.570 0.064 0.000 0.345 191 c C -2.226 171.800 174.090 -0.108 0.000 1.369 191 c CA -1.471 54.790 56.329 -0.114 0.000 2.447 191 c CB 0.193 42.590 42.510 -0.187 0.000 2.358 191 c HN 0.689 nan 8.230 nan 0.000 0.676 192 P HA 0.427 nan 4.420 nan 0.000 0.276 192 P C 0.853 178.150 177.300 -0.004 0.000 1.230 192 P CA 1.978 65.071 63.100 -0.011 0.000 0.776 192 P CB 0.749 32.442 31.700 -0.012 0.000 0.888 193 G N 2.996 111.794 108.800 -0.003 0.000 2.254 193 G HA2 -0.216 3.783 3.960 0.064 0.000 0.225 193 G HA3 -0.216 3.783 3.960 0.064 0.000 0.225 193 G C 0.876 175.763 174.900 -0.022 0.000 1.003 193 G CA -0.036 45.055 45.100 -0.015 0.000 0.622 193 G HN 0.457 nan 8.290 nan 0.000 0.507 194 D N 1.266 121.661 120.400 -0.008 0.000 2.317 194 D HA 0.154 4.832 4.640 0.064 0.000 0.211 194 D C 1.515 177.811 176.300 -0.007 0.000 0.966 194 D CA 0.892 54.891 54.000 -0.002 0.000 0.876 194 D CB -0.064 40.745 40.800 0.016 0.000 0.927 194 D HN 0.385 nan 8.370 nan 0.000 0.519 195 S N -0.730 114.971 115.700 0.001 0.000 2.561 195 S HA 0.238 4.746 4.470 0.064 0.000 0.294 195 S C 1.603 176.167 174.600 -0.060 0.000 1.294 195 S CA 0.907 59.111 58.200 0.007 0.000 1.055 195 S CB 0.805 64.060 63.200 0.092 0.000 0.819 195 S HN 0.492 nan 8.310 nan 0.000 0.503 196 G N 2.202 110.968 108.800 -0.056 0.000 2.284 196 G HA2 -0.209 3.790 3.960 0.064 0.000 0.247 196 G HA3 -0.209 3.790 3.960 0.064 0.000 0.247 196 G C 0.459 175.334 174.900 -0.041 0.000 1.012 196 G CA 0.035 45.095 45.100 -0.067 0.000 0.618 196 G HN 1.190 nan 8.290 nan 0.000 0.521 197 G N 1.710 110.494 108.800 -0.027 0.000 2.554 197 G HA2 0.493 4.492 3.960 0.064 0.000 0.238 197 G HA3 0.493 4.492 3.960 0.064 0.000 0.238 197 G C -1.501 173.397 174.900 -0.003 0.000 1.259 197 G CA 0.126 45.200 45.100 -0.044 0.000 0.843 197 G HN 0.408 nan 8.290 nan 0.000 0.582 198 P HA 0.171 nan 4.420 nan 0.000 0.271 198 P C -0.706 176.686 177.300 0.153 0.000 1.218 198 P CA -0.453 62.505 63.100 -0.237 0.000 0.780 198 P CB 1.532 32.775 31.700 -0.763 0.000 0.901 199 L N 5.030 126.385 121.223 0.220 0.000 2.305 199 L HA 0.514 4.892 4.340 0.064 0.000 0.284 199 L C -0.838 176.182 176.870 0.249 0.000 1.013 199 L CA -0.715 54.112 54.840 -0.022 0.000 0.819 199 L CB 0.553 42.284 42.059 -0.546 0.000 1.227 199 L HN 0.383 nan 8.230 nan 0.000 0.417 200 Y N 1.690 122.019 120.300 0.049 0.000 2.609 200 Y HA 0.794 5.382 4.550 0.064 0.000 0.342 200 Y C -0.908 174.996 175.900 0.006 0.000 1.058 200 Y CA -1.313 56.843 58.100 0.092 0.000 1.055 200 Y CB 1.776 40.353 38.460 0.196 0.000 1.292 200 Y HN 0.442 nan 8.280 nan 0.000 0.476 201 S N 2.240 118.008 115.700 0.114 0.000 2.524 201 S HA 0.624 5.133 4.470 0.064 0.000 0.227 201 S C -0.099 174.567 174.600 0.110 0.000 1.304 201 S CA 0.206 58.408 58.200 0.004 0.000 1.185 201 S CB -0.448 62.733 63.200 -0.032 0.000 1.104 201 S HN 2.068 nan 8.310 nan 0.000 0.475 208 R N 1.769 122.302 120.500 0.055 0.000 2.255 208 R HA 0.809 5.188 4.340 0.064 0.000 0.326 208 R C 0.122 176.422 176.300 0.001 0.000 0.986 208 R CA -0.321 55.778 56.100 -0.002 0.000 0.847 208 R CB 1.469 31.765 30.300 -0.006 0.000 1.111 208 R HN 0.409 nan 8.270 nan 0.000 0.452 209 A N 4.074 126.783 122.820 -0.184 0.000 2.450 209 A HA 0.208 4.566 4.320 0.064 0.000 0.255 209 A C 0.752 178.214 177.584 -0.203 0.000 1.096 209 A CA -0.181 51.600 52.037 -0.427 0.000 0.778 209 A CB 0.194 18.399 19.000 -1.324 0.000 1.031 209 A HN 0.715 nan 8.150 nan 0.000 0.494 210 I N 1.062 121.629 120.570 -0.005 0.000 3.873 210 I HA 0.269 4.477 4.170 0.064 0.000 0.284 210 I C 1.156 177.330 176.117 0.095 0.000 1.186 210 I CA 1.297 62.609 61.300 0.019 0.000 1.362 210 I CB -0.636 37.362 38.000 -0.003 0.000 1.432 210 I HN 0.720 nan 8.210 nan 0.000 0.454 211 G N 1.319 110.260 108.800 0.235 0.000 2.645 211 G HA2 0.688 4.686 3.960 0.064 0.000 0.292 211 G HA3 0.688 4.686 3.960 0.064 0.000 0.292 211 G C -1.856 173.334 174.900 0.482 0.000 1.415 211 G CA -0.440 44.850 45.100 0.317 0.000 0.785 211 G HN -0.046 nan 8.290 nan 0.000 0.483 212 L N 0.661 122.178 121.223 0.490 0.000 2.385 212 L HA 0.425 4.803 4.340 0.064 0.000 0.273 212 L C 0.074 177.204 176.870 0.433 0.000 0.990 212 L CA -0.832 54.255 54.840 0.412 0.000 0.821 212 L CB 2.388 44.633 42.059 0.309 0.000 1.279 212 L HN 0.467 nan 8.230 nan 0.000 0.412 213 T N 0.724 115.470 114.554 0.320 0.000 2.829 213 T HA -0.008 4.381 4.350 0.064 0.000 0.293 213 T C 0.851 175.533 174.700 -0.030 0.000 0.970 213 T CA 0.339 62.399 62.100 -0.067 0.000 1.168 213 T CB 1.175 70.028 68.868 -0.025 0.000 0.911 213 T HN 0.756 nan 8.240 nan 0.000 0.535 214 S N 2.369 118.020 115.700 -0.081 0.000 2.527 214 S HA 0.554 5.063 4.470 0.064 0.000 0.225 214 S C 0.880 175.525 174.600 0.075 0.000 1.046 214 S CA 0.571 58.860 58.200 0.148 0.000 0.929 214 S CB 0.088 63.453 63.200 0.274 0.000 0.851 214 S HN 0.991 nan 8.310 nan 0.000 0.565 215 G N -1.551 107.301 108.800 0.087 0.000 2.548 215 G HA2 0.571 4.569 3.960 0.064 0.000 0.301 215 G HA3 0.571 4.569 3.960 0.064 0.000 0.301 215 G C -0.480 174.559 174.900 0.231 0.000 1.349 215 G CA -0.037 45.150 45.100 0.144 0.000 0.792 215 G HN 1.040 nan 8.290 nan 0.000 0.481 216 G N -1.366 107.592 108.800 0.262 0.000 2.321 216 G HA2 0.724 4.722 3.960 0.064 0.000 0.296 216 G HA3 0.724 4.722 3.960 0.064 0.000 0.296 216 G C -0.768 174.232 174.900 0.167 0.000 1.287 216 G CA 0.830 46.062 45.100 0.220 0.000 0.846 216 G HN 2.011 nan 8.290 nan 0.000 0.508 217 S N -1.270 114.488 115.700 0.096 0.000 2.570 217 S HA 0.956 5.465 4.470 0.064 0.000 0.286 217 S C 0.535 175.144 174.600 0.015 0.000 1.099 217 S CA 0.654 58.895 58.200 0.069 0.000 0.913 217 S CB 1.664 64.921 63.200 0.095 0.000 1.085 217 S HN 2.900 nan 8.310 nan 0.000 0.480 218 G N 1.950 110.757 108.800 0.010 0.000 2.527 218 G HA2 0.122 4.120 3.960 0.064 0.000 0.227 218 G HA3 0.122 4.120 3.960 0.064 0.000 0.227 218 G C -0.726 174.162 174.900 -0.020 0.000 1.291 218 G CA 0.196 45.291 45.100 -0.008 0.000 0.904 218 G HN 2.117 nan 8.290 nan 0.000 0.577 219 N N -3.739 114.940 118.700 -0.034 0.000 3.339 219 N HA 0.449 5.228 4.740 0.064 0.000 0.275 219 N C 0.100 175.567 175.510 -0.071 0.000 1.514 219 N CA 0.076 53.098 53.050 -0.047 0.000 0.879 219 N CB 0.646 39.116 38.487 -0.029 0.000 1.557 219 N HN 0.907 nan 8.380 nan 0.000 0.524 220 c N -0.164 118.382 118.600 -0.090 0.000 2.613 220 c HA 0.338 4.947 4.570 0.064 0.000 0.273 220 c C 1.604 175.655 174.090 -0.066 0.000 1.304 220 c CA 0.116 56.365 56.329 -0.134 0.000 1.702 220 c CB -1.944 40.427 42.510 -0.232 0.000 1.792 220 c HN 0.697 nan 8.230 nan 0.000 0.588 221 S N 1.041 116.719 115.700 -0.037 0.000 2.444 221 S HA -0.048 4.460 4.470 0.064 0.000 0.223 221 S C 1.949 176.540 174.600 -0.015 0.000 1.054 221 S CA 1.202 59.392 58.200 -0.016 0.000 0.947 221 S CB -0.085 63.110 63.200 -0.008 0.000 0.850 221 S HN 0.748 nan 8.310 nan 0.000 0.527 222 S N 0.547 116.236 115.700 -0.018 0.000 2.524 222 S HA 0.553 5.062 4.470 0.064 0.000 0.215 222 S C 0.923 175.512 174.600 -0.018 0.000 0.986 222 S CA 0.150 58.342 58.200 -0.013 0.000 0.911 222 S CB 0.274 63.469 63.200 -0.008 0.000 0.805 222 S HN 0.814 nan 8.310 nan 0.000 0.501 223 G N -0.621 108.160 108.800 -0.031 0.000 2.663 223 G HA2 0.426 4.424 3.960 0.064 0.000 0.686 223 G HA3 0.426 4.424 3.960 0.064 0.000 0.686 223 G C -0.244 174.632 174.900 -0.039 0.000 1.288 223 G CA -0.492 44.585 45.100 -0.039 0.000 0.836 223 G HN 1.358 nan 8.290 nan 0.000 0.584 224 G N -1.779 106.993 108.800 -0.047 0.000 2.561 224 G HA2 0.880 4.879 3.960 0.064 0.000 0.310 224 G HA3 0.880 4.879 3.960 0.064 0.000 0.310 224 G C -0.984 173.876 174.900 -0.067 0.000 1.292 224 G CA 0.708 45.781 45.100 -0.046 0.000 0.811 224 G HN 1.425 nan 8.290 nan 0.000 0.482 225 T N 0.662 115.159 114.554 -0.095 0.000 2.848 225 T HA 0.718 5.107 4.350 0.064 0.000 0.285 225 T C -0.706 173.799 174.700 -0.326 0.000 0.995 225 T CA -0.240 61.739 62.100 -0.201 0.000 0.970 225 T CB 1.741 70.488 68.868 -0.201 0.000 0.976 225 T HN 0.578 nan 8.240 nan 0.000 0.441 226 T N 2.879 117.199 114.554 -0.390 0.000 2.893 226 T HA 0.701 5.090 4.350 0.064 0.000 0.291 226 T C -1.067 173.240 174.700 -0.654 0.000 1.028 226 T CA -0.528 61.315 62.100 -0.428 0.000 0.995 226 T CB 0.753 69.485 68.868 -0.226 0.000 1.051 226 T HN 0.321 nan 8.240 nan 0.000 0.470 227 F N 1.650 121.463 119.950 -0.228 0.000 2.480 227 F HA 0.764 5.329 4.527 0.063 0.000 0.329 227 F C -0.562 175.017 175.800 -0.367 0.000 1.091 227 F CA -1.236 56.709 58.000 -0.093 0.000 0.972 227 F CB 1.239 40.242 39.000 0.004 0.000 1.150 227 F HN 0.419 nan 8.300 nan 0.000 0.467 228 F N 0.344 120.467 119.950 0.289 0.000 2.569 228 F HA 0.387 4.951 4.527 0.062 0.000 0.312 228 F C -0.301 175.638 175.800 0.232 0.000 1.109 228 F CA -1.196 56.941 58.000 0.229 0.000 0.919 228 F CB 1.809 40.907 39.000 0.165 0.000 1.211 228 F HN 0.279 nan 8.300 nan 0.000 0.446 229 Q N 4.688 124.728 119.800 0.400 0.000 2.286 229 Q HA 0.338 4.717 4.340 0.064 0.000 0.267 229 Q C -2.685 173.505 176.000 0.316 0.000 1.028 229 Q CA -1.817 54.193 55.803 0.345 0.000 0.901 229 Q CB 1.019 29.974 28.738 0.363 0.000 1.183 229 Q HN 0.152 nan 8.270 nan 0.000 0.392 230 P HA -0.108 nan 4.420 nan 0.000 0.263 230 P C 0.209 177.586 177.300 0.129 0.000 1.195 230 P CA 0.116 63.317 63.100 0.168 0.000 0.762 230 P CB 0.895 32.669 31.700 0.123 0.000 0.799 231 V N 3.926 123.902 119.914 0.103 0.000 2.626 231 V HA -0.205 3.954 4.120 0.064 0.000 0.252 231 V C 2.048 178.107 176.094 -0.057 0.000 1.067 231 V CA 2.825 65.154 62.300 0.049 0.000 1.081 231 V CB -1.251 30.592 31.823 0.033 0.000 0.686 231 V HN 0.695 nan 8.190 nan 0.000 0.468 232 T N -2.265 112.255 114.554 -0.057 0.000 2.759 232 T HA -0.247 4.141 4.350 0.064 0.000 0.269 232 T C 1.595 176.223 174.700 -0.120 0.000 1.042 232 T CA 1.806 63.855 62.100 -0.085 0.000 1.140 232 T CB -0.470 68.363 68.868 -0.058 0.000 0.864 232 T HN 0.572 nan 8.240 nan 0.000 0.455 233 E N 1.998 122.132 120.200 -0.110 0.000 2.106 233 E HA 0.182 4.570 4.350 0.064 0.000 0.192 233 E C 2.143 178.456 176.600 -0.479 0.000 0.984 233 E CA 0.929 57.227 56.400 -0.170 0.000 0.806 233 E CB -0.449 29.241 29.700 -0.016 0.000 0.750 233 E HN 0.679 nan 8.360 nan 0.000 0.458 234 A N 0.660 123.122 122.820 -0.598 0.000 2.215 234 A HA -0.024 4.335 4.320 0.064 0.000 0.208 234 A C 1.594 178.894 177.584 -0.474 0.000 1.296 234 A CA 0.891 52.381 52.037 -0.912 0.000 0.918 234 A CB -0.930 17.803 19.000 -0.446 0.000 0.806 234 A HN 0.191 nan 8.150 nan 0.000 0.490 235 S N -0.979 114.601 115.700 -0.200 0.000 2.862 235 S HA -0.460 4.048 4.470 0.064 0.000 0.370 235 S C 1.926 176.391 174.600 -0.226 0.000 1.604 235 S CA 2.786 60.883 58.200 -0.172 0.000 1.100 235 S CB -1.298 61.816 63.200 -0.143 0.000 0.976 235 S HN 1.700 nan 8.310 nan 0.000 0.479 236 A N -0.736 121.842 122.820 -0.404 0.000 1.908 236 A HA -0.017 4.342 4.320 0.064 0.000 0.218 236 A C 1.728 179.026 177.584 -0.477 0.000 1.181 236 A CA 2.009 53.724 52.037 -0.536 0.000 0.627 236 A CB -0.691 17.733 19.000 -0.961 0.000 0.818 236 A HN 0.833 nan 8.150 nan 0.000 0.445 237 Y N -1.312 118.893 120.300 -0.157 0.000 2.467 237 Y HA 0.404 4.981 4.550 0.046 0.000 0.250 237 Y C 1.669 177.472 175.900 -0.161 0.000 1.155 237 Y CA -0.533 57.463 58.100 -0.173 0.000 1.249 237 Y CB -0.348 37.951 38.460 -0.268 0.000 1.146 237 Y HN 0.412 nan 8.280 nan 0.000 0.524 238 G N 1.367 110.154 108.800 -0.022 0.000 2.295 238 G HA2 -0.193 3.805 3.960 0.064 0.000 0.287 238 G HA3 -0.193 3.805 3.960 0.064 0.000 0.287 238 G C -0.006 174.882 174.900 -0.020 0.000 1.055 238 G CA 0.412 45.497 45.100 -0.025 0.000 0.922 238 G HN 0.433 nan 8.290 nan 0.000 0.503 239 V N -3.605 116.293 119.914 -0.027 0.000 2.994 239 V HA 0.994 5.153 4.120 0.064 0.000 0.318 239 V C 0.249 176.338 176.094 -0.007 0.000 1.085 239 V CA -0.438 61.853 62.300 -0.015 0.000 0.998 239 V CB 2.185 33.982 31.823 -0.042 0.000 1.063 239 V HN 0.685 nan 8.190 nan 0.000 0.447 240 S N 0.491 116.203 115.700 0.021 0.000 2.570 240 S HA 0.719 5.227 4.470 0.064 0.000 0.286 240 S C -0.279 174.354 174.600 0.055 0.000 1.099 240 S CA -0.359 57.849 58.200 0.013 0.000 0.913 240 S CB 1.746 64.954 63.200 0.014 0.000 1.085 240 S HN 1.581 nan 8.310 nan 0.000 0.480 241 V N 1.287 121.193 119.914 -0.013 0.000 3.096 241 V HA 0.614 4.772 4.120 0.064 0.000 0.306 241 V C -0.552 175.581 176.094 0.066 0.000 1.088 241 V CA 0.041 62.314 62.300 -0.045 0.000 1.129 241 V CB -0.507 31.207 31.823 -0.183 0.000 1.014 241 V HN 0.946 nan 8.190 nan 0.000 0.486 242 Y N 0.000 120.314 120.300 0.023 0.000 2.660 242 Y HA 0.000 4.586 4.550 0.061 0.000 0.201 242 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 242 Y CB 0.000 38.481 38.460 0.036 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758