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 2sge_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 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 38.014 38.000 0.024 0.000 1.214 17 S N 4.213 119.874 115.700 -0.064 0.000 2.794 17 S HA 0.794 5.265 4.470 0.001 0.000 0.299 17 S C -0.054 174.460 174.600 -0.143 0.000 1.179 17 S CA -0.319 57.830 58.200 -0.085 0.000 0.838 17 S CB 1.254 64.404 63.200 -0.082 0.000 1.206 17 S HN 1.079 nan 8.310 nan 0.000 0.523 18 G N -0.213 108.480 108.800 -0.179 0.000 2.225 18 G HA2 0.493 4.453 3.960 0.001 0.000 0.245 18 G HA3 0.493 4.453 3.960 0.001 0.000 0.245 18 G C 0.794 175.563 174.900 -0.219 0.000 1.249 18 G CA 0.483 45.417 45.100 -0.277 0.000 0.919 18 G HN 1.926 nan 8.290 nan 0.000 0.486 30 A N 0.875 123.638 122.820 -0.095 0.000 2.425 30 A HA 0.633 4.954 4.320 0.001 0.000 0.249 30 A C 0.309 177.785 177.584 -0.181 0.000 1.084 30 A CA -0.143 51.785 52.037 -0.181 0.000 0.781 30 A CB -0.064 18.827 19.000 -0.182 0.000 1.019 30 A HN 0.489 nan 8.150 nan 0.000 0.490 31 I N -1.216 119.205 120.570 -0.248 0.000 2.545 31 I HA 0.675 4.846 4.170 0.001 0.000 0.292 31 I C -1.662 174.483 176.117 0.047 0.000 1.040 31 I CA -0.883 60.422 61.300 0.008 0.000 1.068 31 I CB 1.853 39.828 38.000 -0.042 0.000 1.251 31 I HN 0.539 nan 8.210 nan 0.000 0.424 32 Y N 4.018 124.623 120.300 0.509 0.000 2.335 32 Y HA 0.549 5.101 4.550 0.003 0.000 0.338 32 Y C 0.883 176.984 175.900 0.335 0.000 0.977 32 Y CA -0.324 58.022 58.100 0.410 0.000 1.114 32 Y CB 2.011 40.635 38.460 0.274 0.000 1.182 32 Y HN 0.826 nan 8.280 nan 0.000 0.463 33 S N 1.024 116.785 115.700 0.103 0.000 2.618 33 S HA 0.688 5.159 4.470 0.001 0.000 0.284 33 S C 0.127 174.738 174.600 0.018 0.000 1.102 33 S CA -0.487 57.440 58.200 -0.456 0.000 0.984 33 S CB 0.580 63.128 63.200 -1.087 0.000 1.280 33 S HN 0.572 nan 8.310 nan 0.000 0.525 40 G N 0.815 109.647 108.800 0.053 0.000 2.570 40 G HA2 0.622 4.583 3.960 0.001 0.000 0.310 40 G HA3 0.622 4.583 3.960 0.001 0.000 0.310 40 G C -2.079 172.895 174.900 0.122 0.000 1.266 40 G CA -0.712 44.440 45.100 0.088 0.000 0.825 40 G HN 0.472 nan 8.290 nan 0.000 0.483 41 R N -1.158 119.374 120.500 0.054 0.000 2.637 41 R HA 0.734 5.074 4.340 0.001 0.000 0.291 41 R C -0.861 175.415 176.300 -0.039 0.000 0.963 41 R CA -0.338 55.701 56.100 -0.101 0.000 0.901 41 R CB 1.473 31.628 30.300 -0.243 0.000 1.160 41 R HN 0.657 nan 8.270 nan 0.000 0.457 42 c N 0.503 119.081 118.600 -0.036 0.000 3.256 42 c HA 0.681 5.252 4.570 0.001 0.000 0.361 42 c C -0.695 173.316 174.090 -0.131 0.000 1.665 42 c CA -0.561 55.741 56.329 -0.045 0.000 1.445 42 c CB 2.425 44.934 42.510 -0.002 0.000 2.144 42 c HN 0.864 nan 8.230 nan 0.000 0.448 43 S N 0.287 115.900 115.700 -0.144 0.000 2.513 43 S HA 0.584 5.055 4.470 0.001 0.000 0.299 43 S C -0.904 173.553 174.600 -0.238 0.000 1.087 43 S CA -0.390 57.704 58.200 -0.177 0.000 1.012 43 S CB 1.315 64.441 63.200 -0.123 0.000 1.044 43 S HN 0.609 nan 8.310 nan 0.000 0.485 44 L N 3.200 124.232 121.223 -0.319 0.000 2.410 44 L HA 0.354 4.695 4.340 0.001 0.000 0.273 44 L C 1.291 177.979 176.870 -0.302 0.000 1.144 44 L CA 0.196 54.778 54.840 -0.430 0.000 0.863 44 L CB 0.275 41.995 42.059 -0.564 0.000 1.140 44 L HN 0.913 nan 8.230 nan 0.000 0.463 45 G N 4.743 113.417 108.800 -0.211 0.000 2.699 45 G HA2 -0.004 3.957 3.960 0.001 0.000 0.214 45 G HA3 -0.004 3.957 3.960 0.001 0.000 0.214 45 G C -0.281 174.290 174.900 -0.548 0.000 1.350 45 G CA 0.126 45.053 45.100 -0.289 0.000 0.873 45 G HN 0.465 nan 8.290 nan 0.000 0.570 46 F N -0.313 119.672 119.950 0.058 0.000 2.588 46 F HA 0.464 4.992 4.527 0.001 0.000 0.310 46 F C 0.009 175.902 175.800 0.156 0.000 1.082 46 F CA -1.142 56.888 58.000 0.051 0.000 0.929 46 F CB 1.705 40.731 39.000 0.042 0.000 1.254 46 F HN -0.013 nan 8.300 nan 0.000 0.455 47 N N -0.126 118.784 118.700 0.350 0.000 2.327 47 N HA 0.077 4.818 4.740 0.001 0.000 0.257 47 N C 0.952 176.795 175.510 0.556 0.000 1.281 47 N CA 0.214 53.559 53.050 0.490 0.000 0.942 47 N CB 0.735 39.473 38.487 0.418 0.000 1.199 47 N HN 0.627 nan 8.380 nan 0.000 0.532 48 S N -1.798 113.806 115.700 -0.160 0.000 2.626 48 S HA -0.066 4.405 4.470 0.001 0.000 0.245 48 S C 0.457 174.907 174.600 -0.249 0.000 0.973 48 S CA 0.420 58.515 58.200 -0.175 0.000 0.959 48 S CB -0.700 62.467 63.200 -0.055 0.000 0.762 48 S HN 0.418 nan 8.310 nan 0.000 0.539 49 T N 2.430 116.808 114.554 -0.293 0.000 2.749 49 T HA 0.445 4.795 4.350 0.001 0.000 0.287 49 T C -0.792 173.643 174.700 -0.442 0.000 0.970 49 T CA -0.359 61.579 62.100 -0.269 0.000 0.980 49 T CB 0.304 69.098 68.868 -0.122 0.000 0.924 49 T HN 0.237 nan 8.240 nan 0.000 0.456 50 Y N 2.461 122.677 120.300 -0.139 0.000 2.323 50 Y HA 0.551 5.101 4.550 0.001 0.000 0.331 50 Y C -0.142 175.764 175.900 0.009 0.000 1.092 50 Y CA -0.508 57.615 58.100 0.038 0.000 1.150 50 Y CB 0.851 39.325 38.460 0.024 0.000 1.200 50 Y HN 0.596 nan 8.280 nan 0.000 0.472 51 Y N 1.685 122.236 120.300 0.418 0.000 2.805 51 Y HA 0.643 5.194 4.550 0.002 0.000 0.323 51 Y C -0.953 175.108 175.900 0.268 0.000 1.279 51 Y CA -1.764 56.428 58.100 0.154 0.000 1.103 51 Y CB 1.681 40.118 38.460 -0.038 0.000 1.324 51 Y HN 0.407 nan 8.280 nan 0.000 0.498 52 F N -0.733 119.278 119.950 0.101 0.000 2.608 52 F HA 0.791 5.318 4.527 0.000 0.000 0.309 52 F C -2.233 173.559 175.800 -0.012 0.000 1.103 52 F CA -1.614 56.419 58.000 0.056 0.000 0.954 52 F CB 0.618 39.565 39.000 -0.088 0.000 1.267 52 F HN 0.250 nan 8.300 nan 0.000 0.444 53 L N 2.529 123.972 121.223 0.367 0.000 2.379 53 L HA 0.814 5.155 4.340 0.001 0.000 0.269 53 L C 0.333 177.353 176.870 0.250 0.000 1.084 53 L CA -0.494 54.494 54.840 0.247 0.000 0.802 53 L CB 1.704 43.932 42.059 0.283 0.000 1.175 53 L HN 1.025 nan 8.230 nan 0.000 0.448 54 T N 0.251 114.880 114.554 0.126 0.000 2.645 54 T HA 0.659 5.010 4.350 0.001 0.000 0.300 54 T C -1.254 173.455 174.700 0.015 0.000 1.210 54 T CA -0.102 62.013 62.100 0.025 0.000 1.034 54 T CB 1.360 70.167 68.868 -0.101 0.000 1.537 54 T HN 0.679 nan 8.240 nan 0.000 0.492 55 A N 0.165 122.921 122.820 -0.108 0.000 2.371 55 A HA 0.578 4.898 4.320 0.001 0.000 0.257 55 A C 1.550 179.007 177.584 -0.213 0.000 1.089 55 A CA 0.405 52.327 52.037 -0.192 0.000 0.794 55 A CB -0.117 18.546 19.000 -0.562 0.000 1.029 55 A HN 1.090 nan 8.150 nan 0.000 0.488 56 G N 0.829 109.571 108.800 -0.098 0.000 2.421 56 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 56 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 56 G C 1.296 176.096 174.900 -0.167 0.000 1.171 56 G CA 1.244 46.344 45.100 0.001 0.000 0.775 56 G HN 1.055 nan 8.290 nan 0.000 0.543 57 H N -0.407 118.336 119.070 -0.545 0.000 2.492 57 H HA -0.073 4.483 4.556 0.001 0.000 0.296 57 H C 2.190 177.345 175.328 -0.287 0.000 1.095 57 H CA 1.313 56.856 56.048 -0.842 0.000 1.281 57 H CB -0.860 28.050 29.762 -1.421 0.000 1.374 57 H HN 0.347 nan 8.280 nan 0.000 0.545 58 c N 1.375 119.730 118.600 -0.409 0.000 2.519 58 c HA -0.026 4.545 4.570 0.001 0.000 0.281 58 c C 3.057 177.305 174.090 0.264 0.000 1.331 58 c CA 1.166 57.469 56.329 -0.042 0.000 1.725 58 c CB -0.505 41.954 42.510 -0.085 0.000 2.079 58 c HN 0.831 nan 8.230 nan 0.000 0.496 59 T N -0.880 113.780 114.554 0.177 0.000 3.035 59 T HA -0.071 4.279 4.350 0.001 0.000 0.268 59 T C 0.346 175.161 174.700 0.193 0.000 1.109 59 T CA 0.851 63.129 62.100 0.297 0.000 1.119 59 T CB -0.371 68.586 68.868 0.149 0.000 0.900 59 T HN 0.572 nan 8.240 nan 0.000 0.503 63 A N 0.347 123.172 122.820 0.010 0.000 2.324 63 A HA 0.816 5.137 4.320 0.001 0.000 0.330 63 A C 1.035 178.564 177.584 -0.092 0.000 1.165 63 A CA 0.579 52.550 52.037 -0.111 0.000 0.813 63 A CB 1.373 20.252 19.000 -0.201 0.000 1.197 63 A HN 0.732 nan 8.150 nan 0.000 0.484 64 T N -1.074 113.367 114.554 -0.187 0.000 3.234 64 T HA 0.193 4.544 4.350 0.001 0.000 0.235 64 T C 0.720 175.280 174.700 -0.234 0.000 0.971 64 T CA 1.086 63.104 62.100 -0.136 0.000 1.292 64 T CB -0.463 68.351 68.868 -0.091 0.000 0.994 64 T HN 0.514 nan 8.240 nan 0.000 0.412 65 T N 1.750 116.063 114.554 -0.403 0.000 2.875 65 T HA 0.529 4.880 4.350 0.001 0.000 0.284 65 T C -1.518 172.602 174.700 -0.967 0.000 0.995 65 T CA -0.472 61.250 62.100 -0.631 0.000 1.060 65 T CB 0.799 69.196 68.868 -0.785 0.000 0.967 65 T HN 0.441 nan 8.240 nan 0.000 0.476 66 W N 1.784 122.765 121.300 -0.531 0.000 2.656 66 W HA 0.578 5.240 4.660 0.003 0.000 0.327 66 W C -0.664 175.711 176.519 -0.240 0.000 1.041 66 W CA -0.794 56.436 57.345 -0.191 0.000 1.229 66 W CB 1.122 30.610 29.460 0.046 0.000 1.397 66 W HN 0.517 nan 8.180 nan 0.000 0.479 67 W N 1.634 123.147 121.300 0.356 0.000 2.719 67 W HA 0.722 5.380 4.660 -0.002 0.000 0.352 67 W C 0.075 176.808 176.519 0.357 0.000 1.085 67 W CA -1.513 56.001 57.345 0.282 0.000 1.187 67 W CB 1.242 30.792 29.460 0.150 0.000 1.417 67 W HN 0.385 nan 8.180 nan 0.000 0.557 79 S N -0.801 114.183 115.700 -1.194 0.000 2.400 79 S HA -0.117 4.353 4.470 0.001 0.000 0.232 79 S C 1.634 175.903 174.600 -0.551 0.000 1.025 79 S CA 1.123 58.695 58.200 -1.048 0.000 0.993 79 S CB -0.624 62.248 63.200 -0.547 0.000 0.808 79 S HN 0.911 nan 8.310 nan 0.000 0.478 80 A N 0.784 123.366 122.820 -0.395 0.000 2.206 80 A HA 0.300 4.621 4.320 0.001 0.000 0.211 80 A C 1.028 178.387 177.584 -0.377 0.000 1.158 80 A CA 0.289 52.147 52.037 -0.299 0.000 0.761 80 A CB -0.471 18.415 19.000 -0.190 0.000 0.801 80 A HN 0.314 nan 8.150 nan 0.000 0.473 81 R N -1.192 119.020 120.500 -0.480 0.000 3.422 81 R HA -0.134 4.207 4.340 0.001 0.000 0.267 81 R C 0.973 176.981 176.300 -0.486 0.000 1.074 81 R CA 1.265 56.876 56.100 -0.815 0.000 0.718 81 R CB -2.901 26.574 30.300 -1.376 0.000 1.157 81 R HN 0.800 nan 8.270 nan 0.000 0.440 82 T N -6.773 107.701 114.554 -0.133 0.000 2.990 82 T HA 0.158 4.509 4.350 0.001 0.000 0.250 82 T C 0.687 175.498 174.700 0.185 0.000 1.041 82 T CA 0.487 62.597 62.100 0.017 0.000 1.010 82 T CB 0.575 69.437 68.868 -0.010 0.000 1.003 82 T HN 0.121 nan 8.240 nan 0.000 0.499 83 T N 2.958 117.663 114.554 0.253 0.000 2.770 83 T HA 0.599 4.950 4.350 0.001 0.000 0.297 83 T C -0.340 174.590 174.700 0.383 0.000 0.997 83 T CA -0.447 61.812 62.100 0.266 0.000 0.949 83 T CB 1.459 70.437 68.868 0.183 0.000 0.941 83 T HN 0.108 nan 8.240 nan 0.000 0.457 84 V N 5.611 125.685 119.914 0.267 0.000 2.583 84 V HA 0.253 4.374 4.120 0.001 0.000 0.287 84 V C 1.089 177.256 176.094 0.122 0.000 1.051 84 V CA -0.103 62.247 62.300 0.083 0.000 1.010 84 V CB 1.133 32.951 31.823 -0.008 0.000 0.988 84 V HN 0.834 nan 8.190 nan 0.000 0.478 85 L N 2.964 124.257 121.223 0.116 0.000 2.265 85 L HA 0.550 4.891 4.340 0.001 0.000 0.195 85 L C 1.136 178.115 176.870 0.180 0.000 1.083 85 L CA 1.114 56.105 54.840 0.253 0.000 0.798 85 L CB -0.047 42.224 42.059 0.352 0.000 0.989 85 L HN 0.848 nan 8.230 nan 0.000 0.472 86 G N -0.869 107.959 108.800 0.048 0.000 2.364 86 G HA2 0.390 4.351 3.960 0.001 0.000 0.286 86 G HA3 0.390 4.351 3.960 0.001 0.000 0.286 86 G C -1.394 173.471 174.900 -0.058 0.000 1.241 86 G CA 0.227 45.303 45.100 -0.040 0.000 0.887 86 G HN 0.076 nan 8.290 nan 0.000 0.484 87 T N -2.309 112.202 114.554 -0.072 0.000 2.906 87 T HA 0.636 4.986 4.350 0.001 0.000 0.295 87 T C -0.149 174.544 174.700 -0.013 0.000 1.061 87 T CA -0.266 61.819 62.100 -0.026 0.000 1.000 87 T CB 1.463 70.291 68.868 -0.066 0.000 1.103 87 T HN 0.724 nan 8.240 nan 0.000 0.486 88 T N 2.504 117.104 114.554 0.075 0.000 2.871 88 T HA 0.186 4.537 4.350 0.001 0.000 0.296 88 T C 1.052 175.738 174.700 -0.024 0.000 0.998 88 T CA -0.266 61.860 62.100 0.043 0.000 1.162 88 T CB 0.510 69.461 68.868 0.139 0.000 0.947 88 T HN 0.710 nan 8.240 nan 0.000 0.536 89 S N 1.483 117.136 115.700 -0.078 0.000 2.505 89 S HA 0.423 4.894 4.470 0.001 0.000 0.216 89 S C 0.937 175.458 174.600 -0.132 0.000 1.018 89 S CA -0.076 58.081 58.200 -0.073 0.000 0.911 89 S CB 0.589 63.789 63.200 -0.000 0.000 0.818 89 S HN 1.024 nan 8.310 nan 0.000 0.497 90 G N 0.237 108.942 108.800 -0.159 0.000 2.632 90 G HA2 0.557 4.518 3.960 0.001 0.000 0.292 90 G HA3 0.557 4.518 3.960 0.001 0.000 0.292 90 G C -1.224 173.711 174.900 0.057 0.000 1.465 90 G CA -0.213 44.845 45.100 -0.069 0.000 0.824 90 G HN 0.122 nan 8.290 nan 0.000 0.509 100 N N -1.496 117.061 118.700 -0.238 0.000 1.980 100 N HA -0.128 4.612 4.740 0.001 0.000 0.214 100 N C 0.308 175.841 175.510 0.038 0.000 0.464 100 N CA 1.890 54.954 53.050 0.023 0.000 4.270 100 N CB -1.457 37.075 38.487 0.076 0.000 0.738 100 N HN 0.588 nan 8.380 nan 0.000 0.226 101 N N 1.371 120.043 118.700 -0.048 0.000 2.879 101 N HA 0.435 5.176 4.740 0.001 0.000 0.329 101 N C -0.879 174.658 175.510 0.045 0.000 1.337 101 N CA -0.083 52.935 53.050 -0.053 0.000 0.844 101 N CB 0.725 39.005 38.487 -0.345 0.000 1.236 101 N HN 0.290 nan 8.380 nan 0.000 0.601 102 D N -0.360 120.078 120.400 0.063 0.000 3.285 102 D HA 0.143 4.784 4.640 0.001 0.000 0.273 102 D C -1.644 174.793 176.300 0.228 0.000 1.295 102 D CA -0.175 53.985 54.000 0.267 0.000 0.762 102 D CB -0.336 40.729 40.800 0.441 0.000 1.379 102 D HN 0.449 nan 8.370 nan 0.000 0.612 103 Y N -1.267 119.152 120.300 0.198 0.000 2.562 103 Y HA 0.890 5.440 4.550 0.001 0.000 0.345 103 Y C -0.265 175.747 175.900 0.187 0.000 1.045 103 Y CA -1.367 56.830 58.100 0.162 0.000 1.028 103 Y CB 1.362 39.916 38.460 0.157 0.000 1.297 103 Y HN 0.013 nan 8.280 nan 0.000 0.463 104 G N 1.385 110.440 108.800 0.426 0.000 2.692 104 G HA2 0.628 4.589 3.960 0.001 0.000 0.291 104 G HA3 0.628 4.589 3.960 0.001 0.000 0.291 104 G C -2.402 172.573 174.900 0.124 0.000 1.423 104 G CA -0.972 44.290 45.100 0.270 0.000 0.843 104 G HN 1.021 nan 8.290 nan 0.000 0.486 105 I N 0.123 120.621 120.570 -0.120 0.000 2.769 105 I HA 0.736 4.906 4.170 0.001 0.000 0.298 105 I C -1.240 174.639 176.117 -0.397 0.000 1.128 105 I CA -1.058 60.051 61.300 -0.318 0.000 1.031 105 I CB 2.363 39.983 38.000 -0.633 0.000 1.235 105 I HN 0.347 nan 8.210 nan 0.000 0.423 106 V N 6.603 126.160 119.914 -0.596 0.000 2.638 106 V HA 0.494 4.615 4.120 0.001 0.000 0.306 106 V C -0.253 175.515 176.094 -0.543 0.000 1.052 106 V CA -0.714 61.145 62.300 -0.734 0.000 0.885 106 V CB 1.756 32.655 31.823 -1.539 0.000 0.999 106 V HN 0.737 nan 8.190 nan 0.000 0.424 107 R N 2.826 123.139 120.500 -0.311 0.000 2.357 107 R HA 0.399 4.740 4.340 0.001 0.000 0.296 107 R C -1.311 174.820 176.300 -0.281 0.000 1.052 107 R CA -0.426 55.449 56.100 -0.375 0.000 0.988 107 R CB 0.586 30.701 30.300 -0.310 0.000 1.025 107 R HN 0.647 nan 8.270 nan 0.000 0.469 108 Y N 2.085 122.255 120.300 -0.217 0.000 2.377 108 Y HA 0.042 4.592 4.550 0.000 0.000 0.330 108 Y C 1.415 177.271 175.900 -0.075 0.000 1.108 108 Y CA 0.602 58.668 58.100 -0.056 0.000 1.308 108 Y CB 1.826 40.305 38.460 0.032 0.000 1.216 108 Y HN 0.750 nan 8.280 nan 0.000 0.518 109 T N -1.806 112.833 114.554 0.142 0.000 2.985 109 T HA 0.133 4.484 4.350 0.001 0.000 0.254 109 T C 0.284 175.028 174.700 0.073 0.000 1.021 109 T CA -0.415 61.720 62.100 0.059 0.000 0.957 109 T CB -0.254 68.616 68.868 0.004 0.000 1.047 109 T HN 0.519 nan 8.240 nan 0.000 0.511 110 N N 2.078 120.858 118.700 0.135 0.000 2.458 110 N HA 0.252 4.992 4.740 0.001 0.000 0.270 110 N C 1.290 176.818 175.510 0.031 0.000 1.102 110 N CA 0.241 53.348 53.050 0.095 0.000 0.967 110 N CB 1.233 39.808 38.487 0.147 0.000 1.078 110 N HN 0.287 nan 8.380 nan 0.000 0.471 111 T N -1.521 113.035 114.554 0.003 0.000 3.037 111 T HA -0.054 4.297 4.350 0.001 0.000 0.252 111 T C 1.625 176.288 174.700 -0.061 0.000 1.073 111 T CA 1.031 63.111 62.100 -0.035 0.000 1.091 111 T CB -0.224 68.633 68.868 -0.018 0.000 0.935 111 T HN 0.579 nan 8.240 nan 0.000 0.488 112 T N -0.527 114.004 114.554 -0.038 0.000 3.040 112 T HA 0.363 4.713 4.350 0.001 0.000 0.252 112 T C 0.854 175.519 174.700 -0.059 0.000 1.064 112 T CA -0.492 61.581 62.100 -0.044 0.000 1.110 112 T CB -0.614 68.244 68.868 -0.017 0.000 0.921 112 T HN 0.451 nan 8.240 nan 0.000 0.480 113 I N 4.364 124.904 120.570 -0.050 0.000 2.775 113 I HA 0.174 4.345 4.170 0.001 0.000 0.290 113 I C -2.086 173.957 176.117 -0.123 0.000 1.203 113 I CA -2.250 59.020 61.300 -0.049 0.000 1.433 113 I CB 0.894 38.903 38.000 0.015 0.000 1.354 113 I HN 0.098 nan 8.210 nan 0.000 0.579 114 P HA 0.123 nan 4.420 nan 0.000 0.271 114 P C -1.553 175.665 177.300 -0.137 0.000 1.216 114 P CA -0.134 62.899 63.100 -0.111 0.000 0.771 114 P CB 0.356 32.019 31.700 -0.061 0.000 0.864 115 K N 2.465 122.752 120.400 -0.188 0.000 2.533 115 K HA 0.212 4.533 4.320 0.001 0.000 0.207 115 K C -0.592 176.017 176.600 0.015 0.000 1.052 115 K CA -0.483 55.713 56.287 -0.152 0.000 1.030 115 K CB 0.547 32.809 32.500 -0.398 0.000 1.522 115 K HN 0.400 nan 8.250 nan 0.000 0.543 116 D N 0.920 121.320 120.400 -0.001 0.000 2.389 116 D HA -0.005 4.636 4.640 0.001 0.000 0.247 116 D C 0.981 177.226 176.300 -0.091 0.000 1.128 116 D CA 0.052 54.043 54.000 -0.016 0.000 0.884 116 D CB 1.373 42.150 40.800 -0.038 0.000 1.194 116 D HN 0.537 nan 8.370 nan 0.000 0.441 117 G N 1.370 110.044 108.800 -0.211 0.000 3.471 117 G HA2 0.206 4.167 3.960 0.001 0.000 0.254 117 G HA3 0.206 4.167 3.960 0.001 0.000 0.254 117 G C 0.517 175.281 174.900 -0.227 0.000 1.199 117 G CA -0.115 44.698 45.100 -0.478 0.000 1.683 117 G HN 0.537 nan 8.290 nan 0.000 0.625 118 T N -3.785 110.682 114.554 -0.145 0.000 2.804 118 T HA 0.622 4.973 4.350 0.001 0.000 0.290 118 T C -1.024 173.584 174.700 -0.154 0.000 1.099 118 T CA -0.795 61.228 62.100 -0.129 0.000 1.011 118 T CB 2.466 71.271 68.868 -0.105 0.000 1.291 118 T HN 0.052 nan 8.240 nan 0.000 0.523 119 V N 1.804 121.581 119.914 -0.227 0.000 2.340 119 V HA 0.651 4.772 4.120 0.001 0.000 0.277 119 V C 1.269 177.246 176.094 -0.195 0.000 1.017 119 V CA 0.302 62.422 62.300 -0.300 0.000 0.820 119 V CB -0.097 31.362 31.823 -0.606 0.000 1.028 119 V HN 1.592 nan 8.190 nan 0.000 0.436 120 G N 4.900 113.626 108.800 -0.123 0.000 2.591 120 G HA2 -0.239 3.722 3.960 0.001 0.000 0.298 120 G HA3 -0.239 3.722 3.960 0.001 0.000 0.298 120 G C 1.063 175.924 174.900 -0.064 0.000 1.195 120 G CA 0.589 45.648 45.100 -0.069 0.000 0.989 120 G HN 1.289 nan 8.290 nan 0.000 0.551 121 G N -0.291 108.484 108.800 -0.042 0.000 2.623 121 G HA2 0.286 4.247 3.960 0.001 0.000 0.214 121 G HA3 0.286 4.247 3.960 0.001 0.000 0.214 121 G C 0.943 175.813 174.900 -0.051 0.000 1.138 121 G CA 1.321 46.398 45.100 -0.038 0.000 0.794 121 G HN 0.855 nan 8.290 nan 0.000 0.535 122 Q N 2.004 121.761 119.800 -0.071 0.000 2.292 122 Q HA 0.012 4.353 4.340 0.001 0.000 0.290 122 Q C 0.026 175.961 176.000 -0.109 0.000 1.161 122 Q CA -0.099 55.654 55.803 -0.083 0.000 0.974 122 Q CB -0.101 28.569 28.738 -0.113 0.000 1.136 122 Q HN 0.390 nan 8.270 nan 0.000 0.398 123 D N 3.945 124.311 120.400 -0.057 0.000 2.414 123 D HA 0.047 4.687 4.640 0.001 0.000 0.242 123 D C -0.532 175.733 176.300 -0.059 0.000 1.129 123 D CA -0.062 53.903 54.000 -0.058 0.000 0.885 123 D CB 0.596 41.377 40.800 -0.032 0.000 1.198 123 D HN 0.423 nan 8.370 nan 0.000 0.437 124 I N 3.009 123.538 120.570 -0.070 0.000 2.465 124 I HA 0.072 4.242 4.170 0.001 0.000 0.291 124 I C 1.310 177.393 176.117 -0.057 0.000 1.014 124 I CA -0.403 60.865 61.300 -0.052 0.000 1.093 124 I CB 1.438 39.416 38.000 -0.036 0.000 1.267 124 I HN 0.554 nan 8.210 nan 0.000 0.431 125 T N 0.336 114.867 114.554 -0.038 0.000 2.975 125 T HA 0.281 4.632 4.350 0.001 0.000 0.261 125 T C 0.434 175.113 174.700 -0.035 0.000 0.984 125 T CA 0.253 62.336 62.100 -0.030 0.000 0.911 125 T CB 0.267 69.130 68.868 -0.009 0.000 1.127 125 T HN 0.635 nan 8.240 nan 0.000 0.514 126 S N -0.085 115.582 115.700 -0.055 0.000 2.661 126 S HA 0.810 5.281 4.470 0.001 0.000 0.268 126 S C -1.391 173.147 174.600 -0.103 0.000 1.162 126 S CA -0.620 57.543 58.200 -0.062 0.000 0.817 126 S CB 1.145 64.324 63.200 -0.036 0.000 1.141 126 S HN 0.894 nan 8.310 nan 0.000 0.477 127 A N 0.092 122.847 122.820 -0.107 0.000 2.354 127 A HA 1.063 5.384 4.320 0.001 0.000 0.321 127 A C -0.076 177.463 177.584 -0.075 0.000 1.125 127 A CA -0.475 51.482 52.037 -0.134 0.000 0.799 127 A CB 1.168 20.067 19.000 -0.168 0.000 1.293 127 A HN 2.237 nan 8.150 nan 0.000 0.452 128 A N 0.773 123.559 122.820 -0.058 0.000 2.581 128 A HA 0.706 5.027 4.320 0.001 0.000 0.290 128 A C -1.310 176.262 177.584 -0.020 0.000 1.119 128 A CA -0.818 51.199 52.037 -0.033 0.000 0.670 128 A CB 0.847 19.834 19.000 -0.021 0.000 1.280 128 A HN 0.691 nan 8.150 nan 0.000 0.425 129 N N 0.885 119.578 118.700 -0.011 0.000 2.455 129 N HA 0.516 5.257 4.740 0.001 0.000 0.280 129 N C 0.277 175.789 175.510 0.003 0.000 1.055 129 N CA 0.398 53.448 53.050 0.000 0.000 0.961 129 N CB 1.673 40.163 38.487 0.004 0.000 1.121 129 N HN 0.932 nan 8.380 nan 0.000 0.476 130 A N 1.652 124.479 122.820 0.011 0.000 2.507 130 A HA 0.335 4.655 4.320 0.001 0.000 0.235 130 A C 0.583 178.170 177.584 0.006 0.000 1.070 130 A CA 0.182 52.221 52.037 0.004 0.000 0.768 130 A CB -0.094 18.915 19.000 0.015 0.000 1.011 130 A HN 0.695 nan 8.150 nan 0.000 0.502 131 T N -1.347 113.205 114.554 -0.003 0.000 2.909 131 T HA 0.521 4.872 4.350 0.001 0.000 0.299 131 T C -0.496 174.202 174.700 -0.002 0.000 1.073 131 T CA -0.724 61.376 62.100 0.001 0.000 0.999 131 T CB 0.802 69.669 68.868 -0.003 0.000 1.098 131 T HN 0.821 nan 8.240 nan 0.000 0.477 132 V N 2.670 122.586 119.914 0.004 0.000 2.644 132 V HA 0.386 4.507 4.120 0.001 0.000 0.305 132 V C 1.874 177.964 176.094 -0.007 0.000 1.053 132 V CA 1.594 63.895 62.300 0.001 0.000 1.186 132 V CB -0.136 31.691 31.823 0.007 0.000 0.895 132 V HN 1.654 nan 8.190 nan 0.000 0.490 133 G N 3.722 112.514 108.800 -0.014 0.000 2.175 133 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 133 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 133 G C 0.205 175.089 174.900 -0.026 0.000 0.982 133 G CA 0.230 45.319 45.100 -0.018 0.000 0.641 133 G HN 0.726 nan 8.290 nan 0.000 0.527 134 M N 1.570 121.151 119.600 -0.032 0.000 2.238 134 M HA 0.579 5.060 4.480 0.001 0.000 0.347 134 M C 0.638 176.903 176.300 -0.059 0.000 1.173 134 M CA 0.385 55.660 55.300 -0.041 0.000 1.147 134 M CB 0.714 33.289 32.600 -0.042 0.000 1.547 134 M HN 0.718 nan 8.290 nan 0.000 0.455 135 A N 5.630 128.412 122.820 -0.063 0.000 2.289 135 A HA 0.635 4.956 4.320 0.001 0.000 0.298 135 A C -0.635 176.877 177.584 -0.120 0.000 1.208 135 A CA -0.603 51.385 52.037 -0.082 0.000 0.845 135 A CB 0.315 19.274 19.000 -0.067 0.000 1.125 135 A HN 0.880 nan 8.150 nan 0.000 0.517 136 V N -0.105 119.714 119.914 -0.159 0.000 3.141 136 V HA 0.958 5.079 4.120 0.001 0.000 0.312 136 V C -0.319 175.605 176.094 -0.285 0.000 1.157 136 V CA -0.624 61.530 62.300 -0.243 0.000 1.041 136 V CB 1.678 33.341 31.823 -0.266 0.000 1.071 136 V HN 0.765 nan 8.190 nan 0.000 0.441 137 T N 1.713 116.002 114.554 -0.443 0.000 2.916 137 T HA 0.630 4.981 4.350 0.001 0.000 0.298 137 T C -0.800 173.699 174.700 -0.335 0.000 1.031 137 T CA -0.527 61.308 62.100 -0.441 0.000 0.993 137 T CB 1.862 70.252 68.868 -0.797 0.000 1.045 137 T HN 0.987 nan 8.240 nan 0.000 0.454 138 R N 1.657 122.130 120.500 -0.046 0.000 2.637 138 R HA 0.687 5.027 4.340 0.001 0.000 0.291 138 R C -0.904 175.514 176.300 0.198 0.000 0.963 138 R CA -0.878 55.305 56.100 0.138 0.000 0.901 138 R CB 1.528 31.986 30.300 0.265 0.000 1.160 138 R HN 0.625 nan 8.270 nan 0.000 0.457 139 R N 1.945 122.571 120.500 0.211 0.000 2.599 139 R HA 0.579 4.920 4.340 0.001 0.000 0.295 139 R C -1.360 174.987 176.300 0.080 0.000 0.963 139 R CA -0.543 55.648 56.100 0.150 0.000 0.883 139 R CB 2.084 32.459 30.300 0.125 0.000 1.171 139 R HN 0.805 nan 8.270 nan 0.000 0.450 140 G N 0.076 108.915 108.800 0.065 0.000 2.690 140 G HA2 0.198 4.159 3.960 0.001 0.000 0.293 140 G HA3 0.198 4.159 3.960 0.001 0.000 0.293 140 G C 0.239 175.143 174.900 0.006 0.000 1.399 140 G CA -0.346 44.767 45.100 0.021 0.000 0.890 140 G HN 0.617 nan 8.290 nan 0.000 0.485 141 S N -0.403 115.281 115.700 -0.026 0.000 2.447 141 S HA -0.061 4.410 4.470 0.001 0.000 0.233 141 S C 1.733 176.331 174.600 -0.004 0.000 1.006 141 S CA 2.075 60.258 58.200 -0.029 0.000 0.957 141 S CB -0.062 63.093 63.200 -0.074 0.000 0.773 141 S HN 0.443 nan 8.310 nan 0.000 0.507 142 T N 1.942 116.496 114.554 -0.000 0.000 2.980 142 T HA 0.136 4.487 4.350 0.001 0.000 0.239 142 T C 1.182 175.902 174.700 0.034 0.000 1.011 142 T CA 1.189 63.297 62.100 0.012 0.000 1.171 142 T CB -0.310 68.557 68.868 -0.001 0.000 0.873 142 T HN 0.780 nan 8.240 nan 0.000 0.431 157 T N 1.580 116.207 114.554 0.122 0.000 2.799 157 T HA 0.696 5.047 4.350 0.001 0.000 0.286 157 T C -0.800 173.895 174.700 -0.008 0.000 0.973 157 T CA -0.026 62.141 62.100 0.112 0.000 1.035 157 T CB 0.565 69.458 68.868 0.042 0.000 0.932 157 T HN 0.446 nan 8.240 nan 0.000 0.469 158 H N 0.588 119.669 119.070 0.019 0.000 2.961 158 H HA 0.547 5.104 4.556 0.001 0.000 0.371 158 H C -0.703 174.606 175.328 -0.032 0.000 1.190 158 H CA -0.830 55.219 56.048 0.002 0.000 1.138 158 H CB 2.315 32.088 29.762 0.018 0.000 1.816 158 H HN 0.508 nan 8.280 nan 0.000 0.551 159 S N -0.159 115.580 115.700 0.064 0.000 2.671 159 S HA 0.847 5.318 4.470 0.001 0.000 0.299 159 S C 0.105 174.699 174.600 -0.010 0.000 1.116 159 S CA -0.182 58.004 58.200 -0.024 0.000 0.912 159 S CB 2.575 65.735 63.200 -0.066 0.000 1.130 159 S HN 0.949 nan 8.310 nan 0.000 0.501 160 G N 0.640 109.411 108.800 -0.050 0.000 2.356 160 G HA2 0.528 4.489 3.960 0.001 0.000 0.281 160 G HA3 0.528 4.489 3.960 0.001 0.000 0.281 160 G C -1.421 173.441 174.900 -0.065 0.000 1.246 160 G CA -0.007 45.071 45.100 -0.037 0.000 0.889 160 G HN 1.193 nan 8.290 nan 0.000 0.486 161 S N -1.713 113.954 115.700 -0.056 0.000 2.661 161 S HA 0.739 5.210 4.470 0.001 0.000 0.285 161 S C -0.889 173.674 174.600 -0.062 0.000 1.138 161 S CA -0.711 57.450 58.200 -0.065 0.000 0.855 161 S CB 1.661 64.832 63.200 -0.048 0.000 1.136 161 S HN 1.190 nan 8.310 nan 0.000 0.484 162 V N 2.405 122.282 119.914 -0.061 0.000 2.455 162 V HA 0.330 4.451 4.120 0.001 0.000 0.273 162 V C 1.533 177.613 176.094 -0.023 0.000 1.045 162 V CA 0.398 62.672 62.300 -0.042 0.000 0.976 162 V CB 0.395 32.196 31.823 -0.038 0.000 0.993 162 V HN 1.195 nan 8.190 nan 0.000 0.475 163 T N 1.093 115.637 114.554 -0.017 0.000 3.014 163 T HA 0.616 4.967 4.350 0.001 0.000 0.250 163 T C 0.389 175.095 174.700 0.010 0.000 1.060 163 T CA 0.487 62.581 62.100 -0.010 0.000 1.040 163 T CB 0.501 69.354 68.868 -0.024 0.000 0.971 163 T HN 1.114 nan 8.240 nan 0.000 0.497 164 A N 0.358 123.194 122.820 0.027 0.000 2.583 164 A HA 0.676 4.997 4.320 0.001 0.000 0.292 164 A C -1.870 175.762 177.584 0.081 0.000 1.045 164 A CA -1.031 51.038 52.037 0.053 0.000 0.672 164 A CB 0.616 19.655 19.000 0.064 0.000 1.283 164 A HN 0.311 nan 8.150 nan 0.000 0.419 165 L N 0.926 122.198 121.223 0.082 0.000 2.301 165 L HA 0.620 4.961 4.340 0.001 0.000 0.264 165 L C 0.916 177.848 176.870 0.102 0.000 1.016 165 L CA -0.938 53.959 54.840 0.095 0.000 0.821 165 L CB 1.469 43.569 42.059 0.069 0.000 1.346 165 L HN 0.961 nan 8.230 nan 0.000 0.429 166 N N 0.903 119.670 118.700 0.111 0.000 2.740 166 N HA -0.166 4.575 4.740 0.001 0.000 0.248 166 N C -0.479 175.096 175.510 0.108 0.000 1.062 166 N CA 0.623 53.735 53.050 0.104 0.000 0.704 166 N CB -0.157 38.376 38.487 0.077 0.000 0.968 166 N HN 0.819 nan 8.380 nan 0.000 0.547 167 A N 0.188 123.087 122.820 0.133 0.000 2.371 167 A HA 0.522 4.843 4.320 0.001 0.000 0.257 167 A C 0.454 178.034 177.584 -0.006 0.000 1.089 167 A CA 0.344 52.449 52.037 0.114 0.000 0.794 167 A CB 0.676 19.839 19.000 0.272 0.000 1.029 167 A HN 0.295 nan 8.150 nan 0.000 0.488 168 T N 1.742 116.244 114.554 -0.085 0.000 2.794 168 T HA 0.525 4.876 4.350 0.001 0.000 0.280 168 T C -0.463 173.968 174.700 -0.447 0.000 0.987 168 T CA -0.248 61.719 62.100 -0.220 0.000 0.993 168 T CB 1.010 69.805 68.868 -0.122 0.000 0.939 168 T HN 0.482 nan 8.240 nan 0.000 0.449 169 V N 3.931 123.461 119.914 -0.642 0.000 2.448 169 V HA 0.514 4.635 4.120 0.001 0.000 0.295 169 V C -0.066 175.557 176.094 -0.786 0.000 1.025 169 V CA -1.116 60.659 62.300 -0.875 0.000 0.859 169 V CB 1.595 32.702 31.823 -1.194 0.000 0.988 169 V HN 0.791 nan 8.190 nan 0.000 0.431 170 N N 2.814 121.142 118.700 -0.620 0.000 2.546 170 N HA 0.323 5.064 4.740 0.001 0.000 0.238 170 N C -0.255 175.024 175.510 -0.385 0.000 0.984 170 N CA -0.475 52.305 53.050 -0.450 0.000 0.935 170 N CB 0.713 39.040 38.487 -0.268 0.000 1.122 170 N HN 0.550 nan 8.380 nan 0.000 0.510 171 Y N 2.360 122.584 120.300 -0.127 0.000 2.490 171 Y HA 0.345 4.896 4.550 0.002 0.000 0.281 171 Y C 1.615 177.487 175.900 -0.046 0.000 1.174 171 Y CA 0.445 58.504 58.100 -0.070 0.000 1.295 171 Y CB -0.261 38.188 38.460 -0.018 0.000 1.062 171 Y HN 0.703 nan 8.280 nan 0.000 0.522 172 G N -1.009 107.826 108.800 0.059 0.000 2.662 172 G HA2 0.194 4.155 3.960 0.001 0.000 0.686 172 G HA3 0.194 4.155 3.960 0.001 0.000 0.686 172 G C 0.508 175.428 174.900 0.033 0.000 1.271 172 G CA -0.457 44.663 45.100 0.034 0.000 0.816 172 G HN 0.887 nan 8.290 nan 0.000 0.608 173 G N -0.816 107.993 108.800 0.015 0.000 2.361 173 G HA2 0.326 4.287 3.960 0.001 0.000 0.294 173 G HA3 0.326 4.287 3.960 0.001 0.000 0.294 173 G C 2.104 177.005 174.900 0.002 0.000 1.004 173 G CA 1.329 46.437 45.100 0.012 0.000 0.870 173 G HN 3.127 nan 8.290 nan 0.000 0.510 174 G N -1.342 107.449 108.800 -0.015 0.000 2.175 174 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 174 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 174 G C 0.077 174.935 174.900 -0.071 0.000 0.982 174 G CA 0.438 45.518 45.100 -0.034 0.000 0.641 174 G HN 0.771 nan 8.290 nan 0.000 0.527 175 D N 1.448 121.819 120.400 -0.048 0.000 2.470 175 D HA 0.438 5.079 4.640 0.001 0.000 0.226 175 D C 0.335 176.547 176.300 -0.146 0.000 1.196 175 D CA 0.289 54.225 54.000 -0.105 0.000 0.979 175 D CB 1.142 41.999 40.800 0.095 0.000 1.059 175 D HN 0.223 nan 8.370 nan 0.000 0.515 176 V N 1.789 121.544 119.914 -0.264 0.000 2.513 176 V HA 0.420 4.541 4.120 0.001 0.000 0.299 176 V C 0.447 176.201 176.094 -0.567 0.000 1.035 176 V CA -0.982 61.059 62.300 -0.432 0.000 0.889 176 V CB 2.060 33.574 31.823 -0.515 0.000 0.988 176 V HN 0.260 nan 8.190 nan 0.000 0.440 177 V N 2.028 121.587 119.914 -0.590 0.000 2.628 177 V HA 0.741 4.861 4.120 0.001 0.000 0.306 177 V C -1.317 174.455 176.094 -0.536 0.000 1.045 177 V CA -0.702 61.358 62.300 -0.399 0.000 0.905 177 V CB 1.506 33.300 31.823 -0.048 0.000 0.997 177 V HN 0.665 nan 8.190 nan 0.000 0.436 178 Y N 1.421 121.688 120.300 -0.055 0.000 2.562 178 Y HA 0.768 5.318 4.550 0.001 0.000 0.343 178 Y C 1.158 177.064 175.900 0.010 0.000 1.025 178 Y CA -0.017 58.060 58.100 -0.039 0.000 1.082 178 Y CB 2.145 40.582 38.460 -0.040 0.000 1.264 178 Y HN 1.193 nan 8.280 nan 0.000 0.478 179 G N 1.579 110.494 108.800 0.192 0.000 2.198 179 G HA2 -0.217 3.744 3.960 0.001 0.000 0.257 179 G HA3 -0.217 3.744 3.960 0.001 0.000 0.257 179 G C -0.404 174.589 174.900 0.154 0.000 1.042 179 G CA -0.368 44.821 45.100 0.148 0.000 0.791 179 G HN 0.250 nan 8.290 nan 0.000 0.502 180 M N -0.200 119.493 119.600 0.155 0.000 2.314 180 M HA 0.495 4.976 4.480 0.001 0.000 0.342 180 M C 0.971 177.431 176.300 0.267 0.000 1.171 180 M CA -1.281 54.150 55.300 0.218 0.000 1.098 180 M CB 0.946 33.662 32.600 0.194 0.000 1.559 180 M HN 0.106 nan 8.290 nan 0.000 0.459 181 I N 2.204 122.957 120.570 0.306 0.000 2.352 181 I HA 0.250 4.420 4.170 0.001 0.000 0.290 181 I C 0.672 176.993 176.117 0.340 0.000 1.036 181 I CA -0.254 61.209 61.300 0.273 0.000 1.336 181 I CB 0.419 38.562 38.000 0.240 0.000 1.407 181 I HN 0.540 nan 8.210 nan 0.000 0.497 182 R N 5.322 125.949 120.500 0.211 0.000 2.349 182 R HA 0.589 4.930 4.340 0.001 0.000 0.299 182 R C -0.510 175.766 176.300 -0.040 0.000 1.027 182 R CA -0.159 55.934 56.100 -0.012 0.000 0.958 182 R CB 1.239 31.539 30.300 0.001 0.000 1.047 182 R HN 0.823 nan 8.270 nan 0.000 0.468 183 T N 0.377 114.864 114.554 -0.111 0.000 2.792 183 T HA 0.325 4.675 4.350 0.001 0.000 0.303 183 T C -0.798 173.862 174.700 -0.066 0.000 1.310 183 T CA -1.176 60.904 62.100 -0.035 0.000 1.007 183 T CB 1.322 70.211 68.868 0.036 0.000 1.335 183 T HN 0.694 nan 8.240 nan 0.000 0.504 191 c N 3.113 121.709 118.600 -0.007 0.000 2.641 191 c HA 0.709 5.279 4.570 0.001 0.000 0.318 191 c C -2.239 171.793 174.090 -0.098 0.000 1.490 191 c CA -1.508 54.777 56.329 -0.073 0.000 2.260 191 c CB -0.045 42.385 42.510 -0.133 0.000 2.103 191 c HN 0.659 nan 8.230 nan 0.000 0.641 192 P HA 0.402 nan 4.420 nan 0.000 0.276 192 P C 0.780 178.070 177.300 -0.018 0.000 1.264 192 P CA 1.976 65.061 63.100 -0.025 0.000 0.769 192 P CB 0.472 32.160 31.700 -0.020 0.000 0.840 193 G N 3.522 112.311 108.800 -0.019 0.000 2.428 193 G HA2 -0.179 3.782 3.960 0.001 0.000 0.199 193 G HA3 -0.179 3.782 3.960 0.001 0.000 0.199 193 G C 0.823 175.701 174.900 -0.038 0.000 1.005 193 G CA -0.258 44.824 45.100 -0.030 0.000 0.671 193 G HN 0.405 nan 8.290 nan 0.000 0.485 194 D N 1.460 121.844 120.400 -0.028 0.000 2.323 194 D HA 0.209 4.850 4.640 0.001 0.000 0.209 194 D C 1.416 177.701 176.300 -0.024 0.000 0.973 194 D CA 0.766 54.751 54.000 -0.025 0.000 0.874 194 D CB 0.043 40.830 40.800 -0.022 0.000 0.930 194 D HN 0.342 nan 8.370 nan 0.000 0.521 195 S N -0.415 115.280 115.700 -0.007 0.000 2.573 195 S HA 0.240 4.711 4.470 0.001 0.000 0.297 195 S C 1.585 176.150 174.600 -0.059 0.000 1.280 195 S CA 0.861 59.071 58.200 0.016 0.000 1.061 195 S CB 0.623 63.904 63.200 0.135 0.000 0.812 195 S HN 0.481 nan 8.310 nan 0.000 0.500 196 G N 2.303 111.073 108.800 -0.050 0.000 2.184 196 G HA2 -0.210 3.750 3.960 0.001 0.000 0.264 196 G HA3 -0.210 3.750 3.960 0.001 0.000 0.264 196 G C 0.436 175.310 174.900 -0.043 0.000 0.975 196 G CA 0.046 45.113 45.100 -0.054 0.000 0.642 196 G HN 1.142 nan 8.290 nan 0.000 0.536 197 G N 0.509 109.290 108.800 -0.032 0.000 2.606 197 G HA2 0.588 4.548 3.960 0.001 0.000 0.252 197 G HA3 0.588 4.548 3.960 0.001 0.000 0.252 197 G C -1.720 173.156 174.900 -0.039 0.000 1.206 197 G CA -0.277 44.783 45.100 -0.066 0.000 0.861 197 G HN 0.318 nan 8.290 nan 0.000 0.561 198 P HA 0.293 nan 4.420 nan 0.000 0.277 198 P C -0.913 176.487 177.300 0.168 0.000 1.240 198 P CA -0.518 62.432 63.100 -0.250 0.000 0.798 198 P CB 1.643 32.861 31.700 -0.803 0.000 0.979 199 L N 4.077 125.470 121.223 0.284 0.000 2.372 199 L HA 0.498 4.839 4.340 0.001 0.000 0.274 199 L C -0.922 176.150 176.870 0.338 0.000 0.988 199 L CA -0.698 54.225 54.840 0.138 0.000 0.833 199 L CB 0.673 42.539 42.059 -0.322 0.000 1.236 199 L HN 0.376 nan 8.230 nan 0.000 0.410 200 Y N 1.644 121.984 120.300 0.066 0.000 2.698 200 Y HA 0.842 5.393 4.550 0.001 0.000 0.332 200 Y C -0.654 175.253 175.900 0.011 0.000 1.119 200 Y CA -1.582 56.574 58.100 0.094 0.000 1.109 200 Y CB 1.636 40.202 38.460 0.177 0.000 1.308 200 Y HN 0.381 nan 8.280 nan 0.000 0.499 201 S N 1.258 117.018 115.700 0.101 0.000 2.496 201 S HA 0.604 5.075 4.470 0.001 0.000 0.221 201 S C -0.244 174.400 174.600 0.072 0.000 1.260 201 S CA 0.155 58.337 58.200 -0.030 0.000 1.181 201 S CB -0.551 62.626 63.200 -0.038 0.000 1.136 201 S HN 1.969 nan 8.310 nan 0.000 0.467 208 R N 1.722 122.279 120.500 0.096 0.000 2.265 208 R HA 0.803 5.144 4.340 0.001 0.000 0.319 208 R C 0.129 176.477 176.300 0.081 0.000 1.006 208 R CA -0.366 55.763 56.100 0.048 0.000 0.880 208 R CB 1.343 31.659 30.300 0.025 0.000 1.077 208 R HN 0.387 nan 8.270 nan 0.000 0.454 209 A N 4.269 127.047 122.820 -0.070 0.000 2.454 209 A HA 0.184 4.505 4.320 0.001 0.000 0.260 209 A C 0.783 178.315 177.584 -0.086 0.000 1.106 209 A CA -0.206 51.701 52.037 -0.216 0.000 0.780 209 A CB 0.121 18.568 19.000 -0.923 0.000 1.044 209 A HN 0.733 nan 8.150 nan 0.000 0.498 210 I N 1.346 121.975 120.570 0.099 0.000 3.812 210 I HA 0.259 4.430 4.170 0.001 0.000 0.292 210 I C 1.190 177.383 176.117 0.128 0.000 1.206 210 I CA 1.337 62.676 61.300 0.066 0.000 1.370 210 I CB -0.503 37.521 38.000 0.039 0.000 1.328 210 I HN 0.718 nan 8.210 nan 0.000 0.453 211 G N 1.211 110.170 108.800 0.266 0.000 2.606 211 G HA2 0.668 4.629 3.960 0.001 0.000 0.300 211 G HA3 0.668 4.629 3.960 0.001 0.000 0.300 211 G C -1.887 173.301 174.900 0.480 0.000 1.360 211 G CA -0.460 44.841 45.100 0.334 0.000 0.783 211 G HN -0.042 nan 8.290 nan 0.000 0.484 212 L N 0.453 121.966 121.223 0.484 0.000 2.386 212 L HA 0.487 4.828 4.340 0.001 0.000 0.271 212 L C 0.128 177.228 176.870 0.383 0.000 0.993 212 L CA -0.841 54.236 54.840 0.395 0.000 0.819 212 L CB 2.404 44.634 42.059 0.284 0.000 1.294 212 L HN 0.462 nan 8.230 nan 0.000 0.414 213 T N 0.296 114.999 114.554 0.248 0.000 2.888 213 T HA 0.058 4.408 4.350 0.001 0.000 0.301 213 T C 0.825 175.500 174.700 -0.041 0.000 1.001 213 T CA 0.222 62.251 62.100 -0.119 0.000 1.147 213 T CB 1.335 70.153 68.868 -0.083 0.000 0.931 213 T HN 0.799 nan 8.240 nan 0.000 0.541 214 S N 2.078 117.728 115.700 -0.083 0.000 2.691 214 S HA 0.593 5.064 4.470 0.001 0.000 0.241 214 S C 0.797 175.434 174.600 0.062 0.000 1.077 214 S CA 0.639 58.928 58.200 0.148 0.000 0.900 214 S CB 0.180 63.534 63.200 0.256 0.000 0.805 214 S HN 1.121 nan 8.310 nan 0.000 0.529 215 G N -1.417 107.423 108.800 0.067 0.000 2.315 215 G HA2 0.519 4.480 3.960 0.001 0.000 0.294 215 G HA3 0.519 4.480 3.960 0.001 0.000 0.294 215 G C -0.229 174.841 174.900 0.283 0.000 1.300 215 G CA -0.012 45.155 45.100 0.112 0.000 0.843 215 G HN 1.284 nan 8.290 nan 0.000 0.527 216 G N -1.241 107.720 108.800 0.269 0.000 2.512 216 G HA2 0.785 4.746 3.960 0.001 0.000 0.181 216 G HA3 0.785 4.746 3.960 0.001 0.000 0.181 216 G C -0.426 174.583 174.900 0.182 0.000 1.173 216 G CA 1.132 46.426 45.100 0.323 0.000 0.988 216 G HN 2.276 nan 8.290 nan 0.000 0.485 217 S N -1.297 114.471 115.700 0.112 0.000 2.618 217 S HA 0.938 5.409 4.470 0.001 0.000 0.277 217 S C 0.353 174.967 174.600 0.023 0.000 1.138 217 S CA 0.520 58.760 58.200 0.067 0.000 0.844 217 S CB 1.533 64.778 63.200 0.076 0.000 1.127 217 S HN 2.866 nan 8.310 nan 0.000 0.474 218 G N 1.170 109.978 108.800 0.014 0.000 2.725 218 G HA2 0.190 4.151 3.960 0.001 0.000 0.220 218 G HA3 0.190 4.151 3.960 0.001 0.000 0.220 218 G C -0.914 173.978 174.900 -0.013 0.000 1.357 218 G CA -0.011 45.089 45.100 -0.001 0.000 0.866 218 G HN 2.048 nan 8.290 nan 0.000 0.548 219 N N -3.458 115.229 118.700 -0.021 0.000 3.106 219 N HA 0.517 5.257 4.740 0.001 0.000 0.253 219 N C 0.581 176.064 175.510 -0.046 0.000 1.506 219 N CA 0.047 53.076 53.050 -0.035 0.000 0.876 219 N CB 0.770 39.244 38.487 -0.022 0.000 1.452 219 N HN 0.799 nan 8.380 nan 0.000 0.542 220 c N -0.928 117.629 118.600 -0.070 0.000 2.481 220 c HA 0.118 4.689 4.570 0.001 0.000 0.275 220 c C 2.566 176.660 174.090 0.006 0.000 1.419 220 c CA 1.044 57.327 56.329 -0.076 0.000 1.773 220 c CB -1.335 41.075 42.510 -0.168 0.000 1.862 220 c HN 0.815 nan 8.230 nan 0.000 0.530 221 S N 1.418 117.122 115.700 0.007 0.000 2.336 221 S HA -0.112 4.359 4.470 0.001 0.000 0.216 221 S C 2.053 176.663 174.600 0.017 0.000 1.032 221 S CA 1.992 60.204 58.200 0.020 0.000 0.973 221 S CB -0.329 62.881 63.200 0.016 0.000 0.888 221 S HN 0.687 nan 8.310 nan 0.000 0.455 222 S N 0.118 115.823 115.700 0.008 0.000 2.593 222 S HA 0.465 4.936 4.470 0.001 0.000 0.217 222 S C 0.907 175.510 174.600 0.005 0.000 0.966 222 S CA 0.560 58.764 58.200 0.007 0.000 0.914 222 S CB -0.628 62.575 63.200 0.005 0.000 0.776 222 S HN 1.385 nan 8.310 nan 0.000 0.523 223 G N -1.214 107.587 108.800 0.002 0.000 2.675 223 G HA2 0.435 4.396 3.960 0.001 0.000 0.686 223 G HA3 0.435 4.396 3.960 0.001 0.000 0.686 223 G C -0.224 174.670 174.900 -0.011 0.000 1.215 223 G CA -0.545 44.554 45.100 -0.001 0.000 0.777 223 G HN 1.459 nan 8.290 nan 0.000 0.638 224 G N -1.185 107.604 108.800 -0.018 0.000 2.548 224 G HA2 0.900 4.861 3.960 0.001 0.000 0.301 224 G HA3 0.900 4.861 3.960 0.001 0.000 0.301 224 G C -0.957 173.915 174.900 -0.046 0.000 1.349 224 G CA 0.581 45.665 45.100 -0.026 0.000 0.792 224 G HN 1.388 nan 8.290 nan 0.000 0.481 225 T N 0.939 115.448 114.554 -0.075 0.000 2.840 225 T HA 0.673 5.024 4.350 0.001 0.000 0.287 225 T C -0.660 173.900 174.700 -0.234 0.000 0.991 225 T CA -0.273 61.718 62.100 -0.181 0.000 0.964 225 T CB 1.575 70.305 68.868 -0.231 0.000 0.954 225 T HN 0.546 nan 8.240 nan 0.000 0.438 226 T N 3.337 117.751 114.554 -0.233 0.000 2.841 226 T HA 0.659 5.010 4.350 0.001 0.000 0.283 226 T C -0.839 173.699 174.700 -0.269 0.000 1.000 226 T CA -0.517 61.459 62.100 -0.206 0.000 0.977 226 T CB 0.657 69.438 68.868 -0.145 0.000 0.979 226 T HN 0.333 nan 8.240 nan 0.000 0.446 227 F N 2.085 121.955 119.950 -0.133 0.000 2.443 227 F HA 0.712 5.239 4.527 0.001 0.000 0.335 227 F C -0.422 175.262 175.800 -0.193 0.000 1.104 227 F CA -1.079 56.926 58.000 0.008 0.000 1.013 227 F CB 1.116 40.131 39.000 0.025 0.000 1.136 227 F HN 0.421 nan 8.300 nan 0.000 0.470 228 F N 0.480 120.604 119.950 0.290 0.000 2.532 228 F HA 0.419 4.947 4.527 0.001 0.000 0.321 228 F C -0.128 175.809 175.800 0.229 0.000 1.089 228 F CA -1.215 56.923 58.000 0.229 0.000 0.926 228 F CB 1.771 40.873 39.000 0.171 0.000 1.168 228 F HN 0.328 nan 8.300 nan 0.000 0.459 229 Q N 4.523 124.560 119.800 0.394 0.000 2.304 229 Q HA 0.372 4.713 4.340 0.001 0.000 0.260 229 Q C -2.727 173.457 176.000 0.307 0.000 0.965 229 Q CA -1.666 54.338 55.803 0.334 0.000 0.898 229 Q CB 1.131 30.074 28.738 0.341 0.000 1.196 229 Q HN 0.152 nan 8.270 nan 0.000 0.402 230 P HA -0.095 nan 4.420 nan 0.000 0.267 230 P C 0.142 177.521 177.300 0.132 0.000 1.209 230 P CA 0.088 63.289 63.100 0.168 0.000 0.763 230 P CB 0.974 32.746 31.700 0.120 0.000 0.816 231 V N 3.762 123.740 119.914 0.107 0.000 2.913 231 V HA -0.178 3.943 4.120 0.001 0.000 0.260 231 V C 1.832 177.892 176.094 -0.056 0.000 1.098 231 V CA 2.704 65.032 62.300 0.047 0.000 1.121 231 V CB -1.225 30.616 31.823 0.030 0.000 0.714 231 V HN 0.652 nan 8.190 nan 0.000 0.487 232 T N -3.112 111.416 114.554 -0.044 0.000 2.904 232 T HA -0.138 4.213 4.350 0.001 0.000 0.267 232 T C 1.790 176.427 174.700 -0.106 0.000 1.059 232 T CA 1.202 63.258 62.100 -0.073 0.000 1.137 232 T CB -0.320 68.522 68.868 -0.044 0.000 0.879 232 T HN 0.516 nan 8.240 nan 0.000 0.467 233 E N 1.859 122.009 120.200 -0.083 0.000 2.077 233 E HA -0.002 4.349 4.350 0.001 0.000 0.193 233 E C 2.087 178.453 176.600 -0.389 0.000 0.989 233 E CA 1.069 57.401 56.400 -0.114 0.000 0.800 233 E CB -0.367 29.363 29.700 0.051 0.000 0.746 233 E HN 0.631 nan 8.360 nan 0.000 0.452 234 A N 1.012 123.490 122.820 -0.571 0.000 2.150 234 A HA -0.017 4.303 4.320 0.001 0.000 0.220 234 A C 1.525 178.756 177.584 -0.588 0.000 1.356 234 A CA 1.029 52.448 52.037 -1.029 0.000 1.145 234 A CB -0.773 17.758 19.000 -0.782 0.000 0.826 234 A HN 0.217 nan 8.150 nan 0.000 0.524 235 S N -1.261 114.314 115.700 -0.207 0.000 2.797 235 S HA -0.452 4.019 4.470 0.001 0.000 0.361 235 S C 1.953 176.440 174.600 -0.187 0.000 1.604 235 S CA 2.613 60.720 58.200 -0.155 0.000 1.149 235 S CB -1.015 62.111 63.200 -0.122 0.000 0.924 235 S HN 1.535 nan 8.310 nan 0.000 0.496 236 A N -0.736 121.883 122.820 -0.334 0.000 1.908 236 A HA -0.030 4.291 4.320 0.001 0.000 0.218 236 A C 1.667 179.062 177.584 -0.316 0.000 1.181 236 A CA 1.937 53.732 52.037 -0.404 0.000 0.627 236 A CB -0.685 17.873 19.000 -0.736 0.000 0.818 236 A HN 0.765 nan 8.150 nan 0.000 0.445 237 Y N -0.833 119.368 120.300 -0.165 0.000 2.466 237 Y HA 0.372 4.924 4.550 0.002 0.000 0.272 237 Y C 1.828 177.620 175.900 -0.180 0.000 1.169 237 Y CA -0.488 57.497 58.100 -0.192 0.000 1.285 237 Y CB -0.710 37.581 38.460 -0.281 0.000 1.078 237 Y HN 0.416 nan 8.280 nan 0.000 0.523 238 G N 0.991 109.776 108.800 -0.025 0.000 2.249 238 G HA2 -0.217 3.744 3.960 0.001 0.000 0.273 238 G HA3 -0.217 3.744 3.960 0.001 0.000 0.273 238 G C 0.080 174.956 174.900 -0.040 0.000 1.036 238 G CA 0.453 45.534 45.100 -0.033 0.000 0.824 238 G HN 0.444 nan 8.290 nan 0.000 0.504 239 V N -2.964 116.925 119.914 -0.042 0.000 3.103 239 V HA 1.014 5.135 4.120 0.001 0.000 0.318 239 V C 0.185 176.275 176.094 -0.008 0.000 1.114 239 V CA -0.144 62.139 62.300 -0.028 0.000 1.020 239 V CB 2.044 33.840 31.823 -0.045 0.000 1.085 239 V HN 1.604 nan 8.190 nan 0.000 0.446 240 S N 0.495 116.214 115.700 0.032 0.000 2.564 240 S HA 0.779 5.250 4.470 0.001 0.000 0.274 240 S C -0.415 174.264 174.600 0.131 0.000 1.124 240 S CA -0.247 57.978 58.200 0.043 0.000 0.869 240 S CB 1.325 64.542 63.200 0.028 0.000 1.105 240 S HN 2.186 nan 8.310 nan 0.000 0.472 241 V N 0.864 120.821 119.914 0.071 0.000 2.924 241 V HA 0.709 4.830 4.120 0.001 0.000 0.305 241 V C -0.325 175.878 176.094 0.182 0.000 1.073 241 V CA -0.213 62.132 62.300 0.075 0.000 1.098 241 V CB -0.692 31.067 31.823 -0.106 0.000 1.000 241 V HN 1.262 nan 8.190 nan 0.000 0.484 242 Y N 0.000 120.340 120.300 0.067 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 242 Y CB 0.000 38.526 38.460 0.110 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758