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 2nu1_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 0.000 176.105 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 S N 4.211 119.877 115.700 -0.056 0.000 2.720 17 S HA 0.806 5.277 4.470 0.001 0.000 0.287 17 S C -0.101 174.419 174.600 -0.134 0.000 1.168 17 S CA -0.266 57.888 58.200 -0.078 0.000 0.832 17 S CB 1.336 64.490 63.200 -0.077 0.000 1.166 17 S HN 1.092 nan 8.310 nan 0.000 0.493 18 G N -0.249 108.449 108.800 -0.171 0.000 2.305 18 G HA2 0.500 4.461 3.960 0.001 0.000 0.243 18 G HA3 0.500 4.461 3.960 0.001 0.000 0.243 18 G C 0.774 175.542 174.900 -0.219 0.000 1.288 18 G CA 0.447 45.385 45.100 -0.271 0.000 0.901 18 G HN 1.938 nan 8.290 nan 0.000 0.516 30 A N 0.825 123.587 122.820 -0.097 0.000 2.445 30 A HA 0.631 4.952 4.320 0.001 0.000 0.242 30 A C 0.303 177.776 177.584 -0.184 0.000 1.075 30 A CA -0.029 51.900 52.037 -0.180 0.000 0.777 30 A CB -0.098 18.797 19.000 -0.176 0.000 1.013 30 A HN 0.508 nan 8.150 nan 0.000 0.493 31 I N -1.396 119.012 120.570 -0.271 0.000 2.686 31 I HA 0.718 4.889 4.170 0.001 0.000 0.295 31 I C -1.708 174.450 176.117 0.068 0.000 1.114 31 I CA -0.908 60.384 61.300 -0.014 0.000 1.038 31 I CB 1.970 39.909 38.000 -0.103 0.000 1.238 31 I HN 0.527 nan 8.210 nan 0.000 0.420 32 Y N 3.286 123.899 120.300 0.521 0.000 2.409 32 Y HA 0.665 5.217 4.550 0.003 0.000 0.343 32 Y C 0.627 176.717 175.900 0.317 0.000 0.973 32 Y CA -0.511 57.830 58.100 0.401 0.000 1.064 32 Y CB 2.263 40.881 38.460 0.264 0.000 1.207 32 Y HN 0.823 nan 8.280 nan 0.000 0.452 33 S N 0.408 116.118 115.700 0.015 0.000 2.753 33 S HA 0.710 5.181 4.470 0.001 0.000 0.302 33 S C 0.070 174.673 174.600 0.006 0.000 1.104 33 S CA -0.532 57.386 58.200 -0.470 0.000 0.968 33 S CB 0.817 63.349 63.200 -1.113 0.000 1.278 33 S HN 0.665 nan 8.310 nan 0.000 0.549 40 G N 0.928 109.749 108.800 0.034 0.000 2.364 40 G HA2 0.564 4.525 3.960 0.001 0.000 0.286 40 G HA3 0.564 4.525 3.960 0.001 0.000 0.286 40 G C -2.139 172.830 174.900 0.115 0.000 1.241 40 G CA -0.492 44.654 45.100 0.077 0.000 0.887 40 G HN 0.482 nan 8.290 nan 0.000 0.484 41 R N -1.091 119.445 120.500 0.060 0.000 2.686 41 R HA 0.754 5.095 4.340 0.001 0.000 0.286 41 R C -0.881 175.404 176.300 -0.024 0.000 0.969 41 R CA -0.386 55.674 56.100 -0.067 0.000 0.898 41 R CB 1.589 31.740 30.300 -0.249 0.000 1.183 41 R HN 0.735 nan 8.270 nan 0.000 0.456 42 c N 0.385 118.972 118.600 -0.021 0.000 3.327 42 c HA 0.703 5.273 4.570 0.001 0.000 0.366 42 c C -0.663 173.351 174.090 -0.128 0.000 2.438 42 c CA -0.518 55.787 56.329 -0.040 0.000 1.438 42 c CB 2.297 44.804 42.510 -0.004 0.000 2.876 42 c HN 0.875 nan 8.230 nan 0.000 0.483 43 S N 0.057 115.671 115.700 -0.144 0.000 2.568 43 S HA 0.631 5.102 4.470 0.001 0.000 0.293 43 S C -0.990 173.463 174.600 -0.245 0.000 1.089 43 S CA -0.381 57.711 58.200 -0.179 0.000 0.945 43 S CB 1.388 64.514 63.200 -0.123 0.000 1.077 43 S HN 0.604 nan 8.310 nan 0.000 0.485 44 L N 2.401 123.431 121.223 -0.322 0.000 2.416 44 L HA 0.458 4.799 4.340 0.001 0.000 0.272 44 L C 1.235 177.934 176.870 -0.284 0.000 1.161 44 L CA 0.262 54.851 54.840 -0.419 0.000 0.845 44 L CB 0.484 42.215 42.059 -0.546 0.000 1.119 44 L HN 0.881 nan 8.230 nan 0.000 0.464 45 G N 4.060 112.743 108.800 -0.194 0.000 2.670 45 G HA2 0.077 4.038 3.960 0.001 0.000 0.219 45 G HA3 0.077 4.038 3.960 0.001 0.000 0.219 45 G C -0.383 174.158 174.900 -0.598 0.000 1.342 45 G CA 0.034 44.952 45.100 -0.303 0.000 0.902 45 G HN 0.442 nan 8.290 nan 0.000 0.553 46 F N -0.178 119.806 119.950 0.056 0.000 2.588 46 F HA 0.477 5.004 4.527 0.001 0.000 0.310 46 F C -0.089 175.783 175.800 0.119 0.000 1.082 46 F CA -1.150 56.870 58.000 0.034 0.000 0.929 46 F CB 1.750 40.763 39.000 0.021 0.000 1.254 46 F HN -0.038 nan 8.300 nan 0.000 0.455 47 N N -0.208 118.655 118.700 0.272 0.000 2.364 47 N HA 0.114 4.855 4.740 0.001 0.000 0.264 47 N C 0.748 176.468 175.510 0.349 0.000 1.263 47 N CA 0.096 53.364 53.050 0.364 0.000 0.959 47 N CB 0.895 39.542 38.487 0.266 0.000 1.204 47 N HN 0.603 nan 8.380 nan 0.000 0.550 48 S N -1.635 113.985 115.700 -0.133 0.000 2.795 48 S HA -0.020 4.451 4.470 0.001 0.000 0.236 48 S C 0.366 174.862 174.600 -0.173 0.000 0.973 48 S CA 0.105 58.212 58.200 -0.156 0.000 0.982 48 S CB -0.774 62.401 63.200 -0.042 0.000 0.786 48 S HN 0.370 nan 8.310 nan 0.000 0.538 49 T N 2.524 116.955 114.554 -0.204 0.000 2.749 49 T HA 0.438 4.789 4.350 0.001 0.000 0.287 49 T C -0.841 173.692 174.700 -0.280 0.000 0.970 49 T CA -0.314 61.681 62.100 -0.176 0.000 0.980 49 T CB 0.261 69.071 68.868 -0.097 0.000 0.924 49 T HN 0.268 nan 8.240 nan 0.000 0.456 50 Y N 2.510 122.728 120.300 -0.138 0.000 2.334 50 Y HA 0.581 5.131 4.550 0.001 0.000 0.328 50 Y C -0.193 175.730 175.900 0.039 0.000 1.130 50 Y CA -0.530 57.603 58.100 0.055 0.000 1.163 50 Y CB 0.974 39.460 38.460 0.044 0.000 1.207 50 Y HN 0.596 nan 8.280 nan 0.000 0.471 51 Y N 1.443 122.010 120.300 0.444 0.000 2.715 51 Y HA 0.605 5.156 4.550 0.002 0.000 0.331 51 Y C -1.007 175.054 175.900 0.270 0.000 1.197 51 Y CA -1.826 56.374 58.100 0.166 0.000 1.079 51 Y CB 1.555 39.990 38.460 -0.041 0.000 1.298 51 Y HN 0.405 nan 8.280 nan 0.000 0.477 52 F N -0.540 119.483 119.950 0.122 0.000 2.588 52 F HA 0.841 5.368 4.527 -0.000 0.000 0.310 52 F C -2.100 173.691 175.800 -0.016 0.000 1.082 52 F CA -1.541 56.496 58.000 0.062 0.000 0.929 52 F CB 0.807 39.772 39.000 -0.058 0.000 1.254 52 F HN 0.256 nan 8.300 nan 0.000 0.455 53 L N 2.354 123.769 121.223 0.320 0.000 2.360 53 L HA 0.812 5.153 4.340 0.001 0.000 0.271 53 L C 0.243 177.249 176.870 0.226 0.000 1.057 53 L CA -0.518 54.450 54.840 0.213 0.000 0.803 53 L CB 1.891 44.110 42.059 0.265 0.000 1.207 53 L HN 1.032 nan 8.230 nan 0.000 0.445 54 T N 0.253 114.875 114.554 0.113 0.000 2.648 54 T HA 0.621 4.971 4.350 0.001 0.000 0.304 54 T C -1.365 173.336 174.700 0.002 0.000 1.312 54 T CA -0.089 62.019 62.100 0.013 0.000 1.023 54 T CB 1.284 70.087 68.868 -0.108 0.000 1.612 54 T HN 0.667 nan 8.240 nan 0.000 0.487 55 A N 0.187 122.934 122.820 -0.122 0.000 2.425 55 A HA 0.564 4.885 4.320 0.001 0.000 0.249 55 A C 1.567 179.014 177.584 -0.228 0.000 1.084 55 A CA 0.441 52.354 52.037 -0.205 0.000 0.781 55 A CB -0.142 18.521 19.000 -0.562 0.000 1.019 55 A HN 1.111 nan 8.150 nan 0.000 0.490 56 G N 0.642 109.375 108.800 -0.112 0.000 2.422 56 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 56 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 56 G C 1.245 176.024 174.900 -0.202 0.000 1.146 56 G CA 1.219 46.298 45.100 -0.036 0.000 0.769 56 G HN 1.046 nan 8.290 nan 0.000 0.547 57 H N -0.767 117.968 119.070 -0.558 0.000 2.521 57 H HA 0.021 4.578 4.556 0.001 0.000 0.286 57 H C 2.055 177.204 175.328 -0.299 0.000 1.034 57 H CA 1.118 56.648 56.048 -0.864 0.000 1.278 57 H CB -0.712 28.140 29.762 -1.517 0.000 1.386 57 H HN 0.327 nan 8.280 nan 0.000 0.567 58 c N 1.489 119.813 118.600 -0.461 0.000 2.507 58 c HA -0.030 4.541 4.570 0.001 0.000 0.280 58 c C 2.989 177.231 174.090 0.253 0.000 1.345 58 c CA 1.225 57.525 56.329 -0.049 0.000 1.736 58 c CB -0.505 41.969 42.510 -0.060 0.000 2.060 58 c HN 0.816 nan 8.230 nan 0.000 0.498 59 T N -1.124 113.531 114.554 0.167 0.000 3.055 59 T HA -0.051 4.300 4.350 0.001 0.000 0.265 59 T C 0.380 175.189 174.700 0.181 0.000 1.111 59 T CA 0.713 62.988 62.100 0.291 0.000 1.118 59 T CB -0.308 68.652 68.868 0.153 0.000 0.909 59 T HN 0.510 nan 8.240 nan 0.000 0.501 63 A N 0.420 123.244 122.820 0.007 0.000 2.324 63 A HA 0.798 5.119 4.320 0.001 0.000 0.330 63 A C 1.071 178.610 177.584 -0.075 0.000 1.165 63 A CA 0.589 52.561 52.037 -0.109 0.000 0.813 63 A CB 1.245 20.125 19.000 -0.199 0.000 1.197 63 A HN 0.697 nan 8.150 nan 0.000 0.484 64 T N -1.197 113.261 114.554 -0.160 0.000 3.205 64 T HA 0.200 4.550 4.350 0.001 0.000 0.238 64 T C 0.707 175.297 174.700 -0.184 0.000 0.974 64 T CA 1.001 63.039 62.100 -0.103 0.000 1.246 64 T CB -0.420 68.403 68.868 -0.074 0.000 1.007 64 T HN 0.521 nan 8.240 nan 0.000 0.414 65 T N 1.699 116.044 114.554 -0.348 0.000 2.902 65 T HA 0.557 4.907 4.350 0.001 0.000 0.283 65 T C -1.544 172.643 174.700 -0.854 0.000 1.009 65 T CA -0.522 61.241 62.100 -0.563 0.000 1.051 65 T CB 0.971 69.375 68.868 -0.773 0.000 0.999 65 T HN 0.424 nan 8.240 nan 0.000 0.474 66 W N 1.324 122.299 121.300 -0.542 0.000 2.702 66 W HA 0.600 5.261 4.660 0.002 0.000 0.331 66 W C -0.820 175.503 176.519 -0.327 0.000 1.049 66 W CA -0.781 56.430 57.345 -0.224 0.000 1.230 66 W CB 1.232 30.720 29.460 0.046 0.000 1.408 66 W HN 0.491 nan 8.180 nan 0.000 0.492 67 W N 1.434 122.953 121.300 0.366 0.000 2.719 67 W HA 0.716 5.374 4.660 -0.003 0.000 0.352 67 W C 0.056 176.780 176.519 0.342 0.000 1.085 67 W CA -1.430 56.076 57.345 0.269 0.000 1.187 67 W CB 1.420 30.966 29.460 0.145 0.000 1.417 67 W HN 0.420 nan 8.180 nan 0.000 0.557 79 S N -0.893 114.146 115.700 -1.100 0.000 2.419 79 S HA -0.048 4.422 4.470 0.001 0.000 0.233 79 S C 1.665 175.945 174.600 -0.533 0.000 1.016 79 S CA 1.077 58.662 58.200 -1.024 0.000 0.974 79 S CB -0.566 62.320 63.200 -0.523 0.000 0.786 79 S HN 0.886 nan 8.310 nan 0.000 0.492 80 A N 1.073 123.665 122.820 -0.381 0.000 2.119 80 A HA 0.293 4.613 4.320 0.001 0.000 0.217 80 A C 1.195 178.555 177.584 -0.373 0.000 1.153 80 A CA 0.590 52.454 52.037 -0.287 0.000 0.692 80 A CB -0.511 18.380 19.000 -0.180 0.000 0.799 80 A HN 0.422 nan 8.150 nan 0.000 0.458 81 R N -1.455 118.765 120.500 -0.466 0.000 3.423 81 R HA -0.127 4.213 4.340 0.001 0.000 0.271 81 R C 0.889 176.939 176.300 -0.417 0.000 1.093 81 R CA 1.184 56.791 56.100 -0.822 0.000 0.730 81 R CB -2.804 26.666 30.300 -1.384 0.000 1.190 81 R HN 0.772 nan 8.270 nan 0.000 0.437 82 T N -6.803 107.703 114.554 -0.080 0.000 2.990 82 T HA 0.162 4.513 4.350 0.001 0.000 0.250 82 T C 0.666 175.478 174.700 0.187 0.000 1.041 82 T CA 0.473 62.602 62.100 0.048 0.000 1.010 82 T CB 0.653 69.520 68.868 -0.002 0.000 1.003 82 T HN 0.105 nan 8.240 nan 0.000 0.499 83 T N 3.180 117.892 114.554 0.264 0.000 2.821 83 T HA 0.601 4.952 4.350 0.001 0.000 0.307 83 T C -0.154 174.759 174.700 0.356 0.000 1.034 83 T CA -0.509 61.744 62.100 0.255 0.000 0.953 83 T CB 1.389 70.363 68.868 0.176 0.000 0.968 83 T HN 0.143 nan 8.240 nan 0.000 0.462 84 V N 4.911 124.974 119.914 0.248 0.000 2.881 84 V HA 0.294 4.415 4.120 0.001 0.000 0.303 84 V C 1.077 177.226 176.094 0.092 0.000 1.070 84 V CA -0.212 62.111 62.300 0.039 0.000 1.074 84 V CB 1.097 32.891 31.823 -0.049 0.000 1.012 84 V HN 0.819 nan 8.190 nan 0.000 0.482 85 L N 1.564 122.826 121.223 0.065 0.000 2.541 85 L HA 0.604 4.944 4.340 0.001 0.000 0.187 85 L C 1.066 178.016 176.870 0.133 0.000 1.098 85 L CA 1.057 56.019 54.840 0.205 0.000 0.846 85 L CB 0.320 42.547 42.059 0.280 0.000 1.151 85 L HN 0.890 nan 8.230 nan 0.000 0.492 86 G N -1.103 107.707 108.800 0.017 0.000 2.348 86 G HA2 0.364 4.325 3.960 0.001 0.000 0.296 86 G HA3 0.364 4.325 3.960 0.001 0.000 0.296 86 G C -1.522 173.342 174.900 -0.061 0.000 1.258 86 G CA -0.324 44.743 45.100 -0.054 0.000 0.868 86 G HN -0.135 nan 8.290 nan 0.000 0.488 87 T N 0.662 115.173 114.554 -0.072 0.000 2.893 87 T HA 0.599 4.950 4.350 0.001 0.000 0.291 87 T C -0.138 174.554 174.700 -0.014 0.000 1.028 87 T CA -0.372 61.713 62.100 -0.024 0.000 0.995 87 T CB 1.599 70.435 68.868 -0.053 0.000 1.051 87 T HN 0.593 nan 8.240 nan 0.000 0.470 88 T N 2.302 116.904 114.554 0.081 0.000 2.871 88 T HA 0.087 4.437 4.350 0.001 0.000 0.296 88 T C 1.010 175.700 174.700 -0.017 0.000 0.998 88 T CA 0.106 62.237 62.100 0.052 0.000 1.162 88 T CB 0.371 69.331 68.868 0.153 0.000 0.947 88 T HN 0.579 nan 8.240 nan 0.000 0.536 89 S N 1.497 117.152 115.700 -0.075 0.000 2.520 89 S HA 0.432 4.902 4.470 0.001 0.000 0.219 89 S C 0.832 175.368 174.600 -0.107 0.000 1.028 89 S CA -0.092 58.067 58.200 -0.068 0.000 0.921 89 S CB 0.655 63.838 63.200 -0.028 0.000 0.844 89 S HN 1.004 nan 8.310 nan 0.000 0.495 90 G N 0.135 108.857 108.800 -0.130 0.000 2.667 90 G HA2 0.561 4.521 3.960 0.001 0.000 0.294 90 G HA3 0.561 4.521 3.960 0.001 0.000 0.294 90 G C -1.230 173.709 174.900 0.065 0.000 1.467 90 G CA -0.229 44.845 45.100 -0.043 0.000 0.852 90 G HN 0.089 nan 8.290 nan 0.000 0.521 100 N N -1.437 117.140 118.700 -0.206 0.000 1.980 100 N HA -0.117 4.624 4.740 0.001 0.000 0.214 100 N C 0.278 175.829 175.510 0.069 0.000 0.464 100 N CA 1.981 55.059 53.050 0.046 0.000 4.270 100 N CB -1.393 37.131 38.487 0.060 0.000 0.738 100 N HN 0.586 nan 8.380 nan 0.000 0.226 101 N N 1.197 119.897 118.700 -0.001 0.000 2.741 101 N HA 0.399 5.140 4.740 0.001 0.000 0.310 101 N C -1.014 174.558 175.510 0.104 0.000 1.295 101 N CA -0.138 52.924 53.050 0.020 0.000 0.893 101 N CB 0.902 39.257 38.487 -0.220 0.000 1.247 101 N HN 0.223 nan 8.380 nan 0.000 0.596 102 D N -0.050 120.441 120.400 0.152 0.000 2.846 102 D HA 0.188 4.828 4.640 0.001 0.000 0.279 102 D C -1.605 174.836 176.300 0.236 0.000 1.222 102 D CA -0.191 53.980 54.000 0.285 0.000 0.769 102 D CB -0.274 40.781 40.800 0.425 0.000 1.299 102 D HN 0.449 nan 8.370 nan 0.000 0.537 103 Y N -1.111 119.302 120.300 0.188 0.000 2.588 103 Y HA 0.884 5.435 4.550 0.001 0.000 0.343 103 Y C -0.267 175.736 175.900 0.172 0.000 1.065 103 Y CA -1.365 56.826 58.100 0.152 0.000 1.038 103 Y CB 1.316 39.864 38.460 0.148 0.000 1.297 103 Y HN 0.041 nan 8.280 nan 0.000 0.467 104 G N 1.106 110.135 108.800 0.383 0.000 2.692 104 G HA2 0.622 4.582 3.960 0.001 0.000 0.291 104 G HA3 0.622 4.582 3.960 0.001 0.000 0.291 104 G C -2.423 172.541 174.900 0.106 0.000 1.423 104 G CA -0.973 44.269 45.100 0.237 0.000 0.843 104 G HN 1.016 nan 8.290 nan 0.000 0.486 105 I N 0.377 120.861 120.570 -0.143 0.000 2.686 105 I HA 0.699 4.870 4.170 0.001 0.000 0.295 105 I C -1.239 174.629 176.117 -0.415 0.000 1.114 105 I CA -1.034 60.052 61.300 -0.357 0.000 1.038 105 I CB 2.279 39.836 38.000 -0.737 0.000 1.238 105 I HN 0.321 nan 8.210 nan 0.000 0.420 106 V N 7.139 126.671 119.914 -0.635 0.000 2.487 106 V HA 0.484 4.605 4.120 0.001 0.000 0.298 106 V C -0.132 175.637 176.094 -0.542 0.000 1.028 106 V CA -0.686 61.166 62.300 -0.747 0.000 0.860 106 V CB 1.728 32.625 31.823 -1.544 0.000 0.991 106 V HN 0.704 nan 8.190 nan 0.000 0.427 107 R N 3.233 123.574 120.500 -0.265 0.000 2.265 107 R HA 0.360 4.701 4.340 0.001 0.000 0.314 107 R C -1.139 175.004 176.300 -0.261 0.000 1.053 107 R CA -0.467 55.456 56.100 -0.296 0.000 0.931 107 R CB 0.485 30.636 30.300 -0.248 0.000 1.024 107 R HN 0.637 nan 8.270 nan 0.000 0.457 108 Y N 2.268 122.462 120.300 -0.176 0.000 2.526 108 Y HA -0.033 4.517 4.550 0.000 0.000 0.330 108 Y C 1.589 177.448 175.900 -0.070 0.000 1.156 108 Y CA 0.914 58.985 58.100 -0.048 0.000 1.419 108 Y CB 1.506 39.978 38.460 0.021 0.000 1.250 108 Y HN 0.729 nan 8.280 nan 0.000 0.540 109 T N -1.885 112.749 114.554 0.134 0.000 2.975 109 T HA 0.082 4.433 4.350 0.001 0.000 0.257 109 T C 0.363 175.107 174.700 0.074 0.000 1.003 109 T CA -0.377 61.758 62.100 0.058 0.000 0.932 109 T CB 0.028 68.900 68.868 0.005 0.000 1.087 109 T HN 0.430 nan 8.240 nan 0.000 0.512 110 N N 3.037 121.818 118.700 0.134 0.000 2.411 110 N HA 0.104 4.844 4.740 0.001 0.000 0.259 110 N C 1.210 176.741 175.510 0.036 0.000 1.103 110 N CA 0.499 53.607 53.050 0.096 0.000 0.954 110 N CB 1.717 40.291 38.487 0.144 0.000 1.085 110 N HN 0.453 nan 8.380 nan 0.000 0.485 111 T N -0.842 113.713 114.554 0.003 0.000 3.067 111 T HA -0.067 4.284 4.350 0.001 0.000 0.257 111 T C 1.529 176.190 174.700 -0.064 0.000 1.105 111 T CA 1.285 63.362 62.100 -0.038 0.000 1.104 111 T CB -0.197 68.657 68.868 -0.023 0.000 0.925 111 T HN 0.527 nan 8.240 nan 0.000 0.498 112 T N -0.752 113.777 114.554 -0.042 0.000 3.023 112 T HA 0.366 4.716 4.350 0.001 0.000 0.249 112 T C 0.847 175.511 174.700 -0.060 0.000 1.050 112 T CA -0.503 61.569 62.100 -0.046 0.000 1.088 112 T CB -0.551 68.306 68.868 -0.019 0.000 0.946 112 T HN 0.447 nan 8.240 nan 0.000 0.480 113 I N 4.124 124.664 120.570 -0.050 0.000 2.668 113 I HA 0.185 4.356 4.170 0.001 0.000 0.285 113 I C -2.302 173.739 176.117 -0.126 0.000 1.168 113 I CA -2.377 58.893 61.300 -0.050 0.000 1.424 113 I CB 0.923 38.931 38.000 0.014 0.000 1.377 113 I HN 0.087 nan 8.210 nan 0.000 0.560 114 P HA 0.093 nan 4.420 nan 0.000 0.268 114 P C -1.526 175.687 177.300 -0.145 0.000 1.204 114 P CA 0.012 63.042 63.100 -0.117 0.000 0.768 114 P CB 0.306 31.969 31.700 -0.062 0.000 0.842 115 K N 2.347 122.629 120.400 -0.197 0.000 2.533 115 K HA 0.235 4.555 4.320 0.001 0.000 0.207 115 K C -0.655 175.965 176.600 0.033 0.000 1.052 115 K CA -0.447 55.744 56.287 -0.160 0.000 1.030 115 K CB 0.399 32.642 32.500 -0.428 0.000 1.522 115 K HN 0.357 nan 8.250 nan 0.000 0.543 116 D N 1.030 121.438 120.400 0.013 0.000 2.424 116 D HA 0.007 4.648 4.640 0.001 0.000 0.244 116 D C 0.903 177.168 176.300 -0.059 0.000 1.134 116 D CA 0.198 54.206 54.000 0.013 0.000 0.881 116 D CB 1.394 42.182 40.800 -0.020 0.000 1.191 116 D HN 0.580 nan 8.370 nan 0.000 0.445 117 G N 1.294 110.009 108.800 -0.142 0.000 3.581 117 G HA2 0.279 4.240 3.960 0.001 0.000 0.255 117 G HA3 0.279 4.240 3.960 0.001 0.000 0.255 117 G C 0.408 175.191 174.900 -0.195 0.000 1.121 117 G CA -0.205 44.635 45.100 -0.434 0.000 1.739 117 G HN 0.499 nan 8.290 nan 0.000 0.646 118 T N -3.642 110.834 114.554 -0.130 0.000 2.804 118 T HA 0.607 4.957 4.350 0.001 0.000 0.290 118 T C -1.087 173.523 174.700 -0.149 0.000 1.099 118 T CA -0.774 61.255 62.100 -0.119 0.000 1.011 118 T CB 2.421 71.231 68.868 -0.095 0.000 1.291 118 T HN 0.041 nan 8.240 nan 0.000 0.523 119 V N 1.930 121.706 119.914 -0.230 0.000 2.305 119 V HA 0.645 4.766 4.120 0.001 0.000 0.275 119 V C 1.280 177.247 176.094 -0.211 0.000 1.020 119 V CA 0.491 62.608 62.300 -0.304 0.000 0.811 119 V CB -0.101 31.350 31.823 -0.620 0.000 1.031 119 V HN 1.594 nan 8.190 nan 0.000 0.439 120 G N 5.054 113.775 108.800 -0.130 0.000 2.591 120 G HA2 -0.255 3.706 3.960 0.001 0.000 0.298 120 G HA3 -0.255 3.706 3.960 0.001 0.000 0.298 120 G C 1.086 175.945 174.900 -0.067 0.000 1.195 120 G CA 0.578 45.633 45.100 -0.075 0.000 0.989 120 G HN 1.247 nan 8.290 nan 0.000 0.551 121 G N -0.080 108.692 108.800 -0.046 0.000 2.511 121 G HA2 0.286 4.246 3.960 0.001 0.000 0.217 121 G HA3 0.286 4.246 3.960 0.001 0.000 0.217 121 G C 0.947 175.818 174.900 -0.048 0.000 1.133 121 G CA 1.473 46.552 45.100 -0.035 0.000 0.792 121 G HN 0.871 nan 8.290 nan 0.000 0.539 122 Q N 1.515 121.268 119.800 -0.077 0.000 2.271 122 Q HA 0.168 4.509 4.340 0.001 0.000 0.273 122 Q C -0.582 175.350 176.000 -0.114 0.000 1.051 122 Q CA -0.261 55.486 55.803 -0.093 0.000 0.901 122 Q CB 0.557 29.209 28.738 -0.143 0.000 1.174 122 Q HN 0.139 nan 8.270 nan 0.000 0.385 123 D N 3.342 123.707 120.400 -0.058 0.000 2.382 123 D HA 0.171 4.812 4.640 0.001 0.000 0.245 123 D C -0.576 175.692 176.300 -0.053 0.000 1.120 123 D CA -0.086 53.884 54.000 -0.050 0.000 0.890 123 D CB 0.561 41.350 40.800 -0.019 0.000 1.201 123 D HN 0.458 nan 8.370 nan 0.000 0.433 124 I N 2.611 123.146 120.570 -0.058 0.000 2.436 124 I HA 0.127 4.298 4.170 0.001 0.000 0.289 124 I C 1.246 177.336 176.117 -0.045 0.000 1.010 124 I CA -0.311 60.961 61.300 -0.046 0.000 1.098 124 I CB 1.390 39.368 38.000 -0.037 0.000 1.266 124 I HN 0.529 nan 8.210 nan 0.000 0.434 125 T N 0.462 114.998 114.554 -0.030 0.000 3.004 125 T HA 0.282 4.632 4.350 0.001 0.000 0.266 125 T C 0.421 175.107 174.700 -0.024 0.000 0.986 125 T CA 0.249 62.339 62.100 -0.015 0.000 0.902 125 T CB 0.271 69.140 68.868 0.001 0.000 1.118 125 T HN 0.646 nan 8.240 nan 0.000 0.522 126 S N -0.109 115.561 115.700 -0.050 0.000 2.655 126 S HA 0.796 5.267 4.470 0.001 0.000 0.266 126 S C -1.554 172.983 174.600 -0.105 0.000 1.149 126 S CA -0.597 57.566 58.200 -0.061 0.000 0.818 126 S CB 1.101 64.280 63.200 -0.035 0.000 1.130 126 S HN 0.973 nan 8.310 nan 0.000 0.476 127 A N 0.057 122.814 122.820 -0.105 0.000 2.380 127 A HA 1.051 5.371 4.320 0.001 0.000 0.315 127 A C -0.158 177.378 177.584 -0.080 0.000 1.101 127 A CA -0.464 51.492 52.037 -0.134 0.000 0.771 127 A CB 1.223 20.123 19.000 -0.167 0.000 1.287 127 A HN 2.209 nan 8.150 nan 0.000 0.436 128 A N 1.057 123.836 122.820 -0.068 0.000 2.602 128 A HA 0.728 5.048 4.320 0.001 0.000 0.290 128 A C -0.808 176.757 177.584 -0.031 0.000 1.114 128 A CA -0.812 51.201 52.037 -0.041 0.000 0.683 128 A CB 0.821 19.804 19.000 -0.028 0.000 1.281 128 A HN 0.850 nan 8.150 nan 0.000 0.416 129 N N 0.247 118.936 118.700 -0.019 0.000 2.518 129 N HA 0.534 5.274 4.740 0.001 0.000 0.283 129 N C 0.121 175.628 175.510 -0.004 0.000 1.119 129 N CA 0.131 53.176 53.050 -0.007 0.000 0.983 129 N CB 1.528 40.013 38.487 -0.003 0.000 1.139 129 N HN 0.928 nan 8.380 nan 0.000 0.465 130 A N 1.185 124.008 122.820 0.004 0.000 2.386 130 A HA 0.454 4.774 4.320 0.001 0.000 0.248 130 A C 0.225 177.811 177.584 0.003 0.000 1.082 130 A CA -0.100 51.936 52.037 -0.001 0.000 0.789 130 A CB 0.056 19.061 19.000 0.008 0.000 1.025 130 A HN 0.662 nan 8.150 nan 0.000 0.490 131 T N -1.463 113.088 114.554 -0.005 0.000 2.903 131 T HA 0.536 4.887 4.350 0.001 0.000 0.299 131 T C -0.470 174.228 174.700 -0.004 0.000 1.093 131 T CA -0.757 61.342 62.100 -0.001 0.000 1.002 131 T CB 0.912 69.777 68.868 -0.005 0.000 1.127 131 T HN 0.615 nan 8.240 nan 0.000 0.488 132 V N 2.394 122.310 119.914 0.002 0.000 2.599 132 V HA 0.422 4.543 4.120 0.001 0.000 0.300 132 V C 1.768 177.857 176.094 -0.007 0.000 1.034 132 V CA 1.672 63.972 62.300 0.001 0.000 1.115 132 V CB 0.025 31.852 31.823 0.006 0.000 0.934 132 V HN 1.572 nan 8.190 nan 0.000 0.485 133 G N 4.114 112.905 108.800 -0.014 0.000 2.175 133 G HA2 -0.275 3.685 3.960 0.001 0.000 0.244 133 G HA3 -0.275 3.685 3.960 0.001 0.000 0.244 133 G C 0.255 175.140 174.900 -0.026 0.000 0.982 133 G CA 0.220 45.309 45.100 -0.018 0.000 0.641 133 G HN 0.701 nan 8.290 nan 0.000 0.527 134 M N 1.732 121.314 119.600 -0.031 0.000 2.238 134 M HA 0.578 5.058 4.480 0.001 0.000 0.350 134 M C 0.765 177.030 176.300 -0.058 0.000 1.321 134 M CA 0.329 55.604 55.300 -0.041 0.000 1.097 134 M CB 0.645 33.220 32.600 -0.042 0.000 1.713 134 M HN 0.734 nan 8.290 nan 0.000 0.455 135 A N 5.929 128.712 122.820 -0.061 0.000 2.354 135 A HA 0.561 4.882 4.320 0.001 0.000 0.281 135 A C -0.457 177.058 177.584 -0.116 0.000 1.174 135 A CA -0.571 51.420 52.037 -0.077 0.000 0.828 135 A CB -0.098 18.863 19.000 -0.064 0.000 1.099 135 A HN 0.873 nan 8.150 nan 0.000 0.516 136 V N 0.257 120.079 119.914 -0.153 0.000 3.126 136 V HA 0.967 5.088 4.120 0.001 0.000 0.314 136 V C -0.222 175.699 176.094 -0.289 0.000 1.138 136 V CA -0.597 61.564 62.300 -0.233 0.000 1.034 136 V CB 1.760 33.429 31.823 -0.256 0.000 1.075 136 V HN 0.756 nan 8.190 nan 0.000 0.442 137 T N 1.813 116.093 114.554 -0.455 0.000 2.933 137 T HA 0.643 4.993 4.350 0.001 0.000 0.305 137 T C -0.813 173.649 174.700 -0.395 0.000 1.092 137 T CA -0.563 61.246 62.100 -0.485 0.000 1.008 137 T CB 1.903 70.248 68.868 -0.872 0.000 1.102 137 T HN 1.037 nan 8.240 nan 0.000 0.469 138 R N 1.595 122.040 120.500 -0.092 0.000 2.740 138 R HA 0.735 5.075 4.340 0.001 0.000 0.282 138 R C -1.054 175.359 176.300 0.187 0.000 0.969 138 R CA -0.914 55.250 56.100 0.107 0.000 0.918 138 R CB 1.639 32.072 30.300 0.221 0.000 1.175 138 R HN 0.629 nan 8.270 nan 0.000 0.464 139 R N 1.917 122.540 120.500 0.205 0.000 2.561 139 R HA 0.549 4.889 4.340 0.001 0.000 0.297 139 R C -1.403 174.944 176.300 0.079 0.000 0.969 139 R CA -0.567 55.622 56.100 0.148 0.000 0.879 139 R CB 2.147 32.522 30.300 0.126 0.000 1.178 139 R HN 0.825 nan 8.270 nan 0.000 0.445 140 G N -0.025 108.817 108.800 0.069 0.000 2.642 140 G HA2 0.218 4.179 3.960 0.001 0.000 0.293 140 G HA3 0.218 4.179 3.960 0.001 0.000 0.293 140 G C 0.280 175.186 174.900 0.009 0.000 1.341 140 G CA -0.412 44.703 45.100 0.025 0.000 0.916 140 G HN 0.608 nan 8.290 nan 0.000 0.474 141 S N -0.689 114.996 115.700 -0.024 0.000 2.481 141 S HA -0.033 4.437 4.470 0.001 0.000 0.231 141 S C 1.636 176.234 174.600 -0.004 0.000 0.996 141 S CA 1.855 60.038 58.200 -0.028 0.000 0.942 141 S CB 0.005 63.161 63.200 -0.074 0.000 0.768 141 S HN 0.426 nan 8.310 nan 0.000 0.520 142 T N 1.930 116.486 114.554 0.002 0.000 2.988 142 T HA 0.147 4.498 4.350 0.001 0.000 0.240 142 T C 1.156 175.876 174.700 0.033 0.000 1.014 142 T CA 1.143 63.251 62.100 0.012 0.000 1.155 142 T CB -0.225 68.643 68.868 -0.000 0.000 0.872 142 T HN 0.762 nan 8.240 nan 0.000 0.440 157 T N 1.709 116.323 114.554 0.100 0.000 2.767 157 T HA 0.691 5.041 4.350 0.001 0.000 0.288 157 T C -0.867 173.767 174.700 -0.111 0.000 0.963 157 T CA -0.067 62.074 62.100 0.068 0.000 1.019 157 T CB 0.593 69.477 68.868 0.027 0.000 0.923 157 T HN 0.438 nan 8.240 nan 0.000 0.468 158 H N 0.799 119.880 119.070 0.019 0.000 2.851 158 H HA 0.526 5.083 4.556 0.001 0.000 0.372 158 H C -0.617 174.691 175.328 -0.034 0.000 1.158 158 H CA -0.711 55.338 56.048 0.001 0.000 1.159 158 H CB 2.321 32.095 29.762 0.019 0.000 1.757 158 H HN 0.501 nan 8.280 nan 0.000 0.546 159 S N 0.078 115.802 115.700 0.040 0.000 2.689 159 S HA 0.844 5.314 4.470 0.001 0.000 0.306 159 S C 0.270 174.863 174.600 -0.012 0.000 1.104 159 S CA -0.185 57.995 58.200 -0.033 0.000 0.973 159 S CB 2.465 65.621 63.200 -0.073 0.000 1.121 159 S HN 0.932 nan 8.310 nan 0.000 0.523 160 G N 0.650 109.420 108.800 -0.050 0.000 2.393 160 G HA2 0.527 4.487 3.960 0.001 0.000 0.264 160 G HA3 0.527 4.487 3.960 0.001 0.000 0.264 160 G C -1.426 173.437 174.900 -0.062 0.000 1.221 160 G CA -0.030 45.048 45.100 -0.037 0.000 0.912 160 G HN 1.169 nan 8.290 nan 0.000 0.483 161 S N -1.517 114.151 115.700 -0.053 0.000 2.595 161 S HA 0.720 5.191 4.470 0.001 0.000 0.281 161 S C -0.818 173.748 174.600 -0.057 0.000 1.117 161 S CA -0.683 57.482 58.200 -0.059 0.000 0.873 161 S CB 1.747 64.922 63.200 -0.041 0.000 1.108 161 S HN 1.150 nan 8.310 nan 0.000 0.477 162 V N 2.606 122.486 119.914 -0.057 0.000 2.470 162 V HA 0.298 4.419 4.120 0.001 0.000 0.276 162 V C 1.559 177.640 176.094 -0.022 0.000 1.040 162 V CA 0.514 62.790 62.300 -0.040 0.000 1.008 162 V CB 0.503 32.305 31.823 -0.035 0.000 0.990 162 V HN 1.193 nan 8.190 nan 0.000 0.477 163 T N 1.132 115.676 114.554 -0.018 0.000 3.001 163 T HA 0.624 4.974 4.350 0.001 0.000 0.251 163 T C 0.349 175.053 174.700 0.007 0.000 1.040 163 T CA 0.467 62.560 62.100 -0.012 0.000 0.985 163 T CB 0.505 69.358 68.868 -0.025 0.000 1.011 163 T HN 1.074 nan 8.240 nan 0.000 0.509 164 A N 0.398 123.232 122.820 0.023 0.000 2.597 164 A HA 0.690 5.011 4.320 0.001 0.000 0.292 164 A C -1.833 175.797 177.584 0.077 0.000 1.057 164 A CA -0.992 51.075 52.037 0.050 0.000 0.674 164 A CB 0.691 19.729 19.000 0.064 0.000 1.278 164 A HN 0.297 nan 8.150 nan 0.000 0.416 165 L N 0.824 122.094 121.223 0.079 0.000 2.301 165 L HA 0.547 4.887 4.340 0.001 0.000 0.264 165 L C 0.063 176.994 176.870 0.101 0.000 1.016 165 L CA -1.120 53.775 54.840 0.091 0.000 0.821 165 L CB 1.428 43.526 42.059 0.064 0.000 1.346 165 L HN 0.883 nan 8.230 nan 0.000 0.429 166 N N -0.242 118.524 118.700 0.110 0.000 2.721 166 N HA -0.176 4.565 4.740 0.001 0.000 0.249 166 N C -0.251 175.326 175.510 0.111 0.000 1.072 166 N CA 0.883 53.996 53.050 0.105 0.000 0.710 166 N CB -1.145 37.389 38.487 0.078 0.000 0.993 166 N HN 0.720 nan 8.380 nan 0.000 0.547 167 A N 0.033 122.935 122.820 0.138 0.000 2.340 167 A HA 0.547 4.867 4.320 0.001 0.000 0.268 167 A C 0.629 178.216 177.584 0.005 0.000 1.100 167 A CA 0.165 52.273 52.037 0.118 0.000 0.803 167 A CB 0.670 19.837 19.000 0.278 0.000 1.043 167 A HN 0.157 nan 8.150 nan 0.000 0.488 168 T N 1.758 116.265 114.554 -0.078 0.000 2.771 168 T HA 0.515 4.866 4.350 0.001 0.000 0.281 168 T C -0.483 173.955 174.700 -0.436 0.000 0.982 168 T CA -0.215 61.755 62.100 -0.216 0.000 0.978 168 T CB 0.895 69.706 68.868 -0.095 0.000 0.930 168 T HN 0.447 nan 8.240 nan 0.000 0.447 169 V N 4.202 123.734 119.914 -0.637 0.000 2.448 169 V HA 0.480 4.601 4.120 0.001 0.000 0.295 169 V C -0.072 175.542 176.094 -0.799 0.000 1.025 169 V CA -1.097 60.686 62.300 -0.863 0.000 0.859 169 V CB 1.670 32.764 31.823 -1.215 0.000 0.988 169 V HN 0.746 nan 8.190 nan 0.000 0.431 170 N N 2.880 121.211 118.700 -0.615 0.000 2.457 170 N HA 0.319 5.060 4.740 0.001 0.000 0.250 170 N C -0.263 175.026 175.510 -0.369 0.000 0.982 170 N CA -0.397 52.395 53.050 -0.431 0.000 0.941 170 N CB 0.845 39.180 38.487 -0.253 0.000 1.120 170 N HN 0.548 nan 8.380 nan 0.000 0.505 171 Y N 2.218 122.438 120.300 -0.135 0.000 2.466 171 Y HA 0.330 4.881 4.550 0.002 0.000 0.272 171 Y C 1.636 177.504 175.900 -0.055 0.000 1.169 171 Y CA 0.368 58.422 58.100 -0.077 0.000 1.285 171 Y CB -0.285 38.162 38.460 -0.022 0.000 1.078 171 Y HN 0.713 nan 8.280 nan 0.000 0.523 172 G N -0.638 108.184 108.800 0.038 0.000 2.781 172 G HA2 0.163 4.124 3.960 0.001 0.000 0.683 172 G HA3 0.163 4.124 3.960 0.001 0.000 0.683 172 G C 0.659 175.573 174.900 0.023 0.000 1.390 172 G CA -0.349 44.761 45.100 0.017 0.000 0.850 172 G HN 1.014 nan 8.290 nan 0.000 0.557 173 G N -1.065 107.740 108.800 0.008 0.000 2.203 173 G HA2 0.348 4.309 3.960 0.001 0.000 0.263 173 G HA3 0.348 4.309 3.960 0.001 0.000 0.263 173 G C 2.002 176.900 174.900 -0.004 0.000 1.012 173 G CA 1.085 46.190 45.100 0.008 0.000 0.749 173 G HN 3.168 nan 8.290 nan 0.000 0.512 174 G N -1.288 107.499 108.800 -0.021 0.000 2.176 174 G HA2 -0.230 3.731 3.960 0.001 0.000 0.253 174 G HA3 -0.230 3.731 3.960 0.001 0.000 0.253 174 G C 0.021 174.874 174.900 -0.078 0.000 0.979 174 G CA 0.550 45.626 45.100 -0.040 0.000 0.641 174 G HN 0.822 nan 8.290 nan 0.000 0.530 175 D N 1.133 121.492 120.400 -0.069 0.000 2.517 175 D HA 0.458 5.099 4.640 0.001 0.000 0.220 175 D C 0.286 176.490 176.300 -0.160 0.000 1.158 175 D CA 0.138 54.058 54.000 -0.133 0.000 0.992 175 D CB 1.082 41.891 40.800 0.015 0.000 1.058 175 D HN 0.203 nan 8.370 nan 0.000 0.516 176 V N 1.932 121.686 119.914 -0.266 0.000 2.459 176 V HA 0.432 4.552 4.120 0.001 0.000 0.295 176 V C 0.433 176.180 176.094 -0.577 0.000 1.029 176 V CA -0.961 61.079 62.300 -0.434 0.000 0.874 176 V CB 1.893 33.451 31.823 -0.442 0.000 0.985 176 V HN 0.247 nan 8.190 nan 0.000 0.438 177 V N 2.505 122.044 119.914 -0.624 0.000 2.628 177 V HA 0.758 4.879 4.120 0.001 0.000 0.306 177 V C -1.275 174.458 176.094 -0.600 0.000 1.045 177 V CA -0.685 61.355 62.300 -0.433 0.000 0.905 177 V CB 1.545 33.322 31.823 -0.077 0.000 0.997 177 V HN 0.668 nan 8.190 nan 0.000 0.436 178 Y N 1.382 121.655 120.300 -0.044 0.000 2.598 178 Y HA 0.781 5.332 4.550 0.001 0.000 0.340 178 Y C 1.231 177.144 175.900 0.021 0.000 1.038 178 Y CA -0.120 57.961 58.100 -0.031 0.000 1.100 178 Y CB 2.023 40.466 38.460 -0.029 0.000 1.281 178 Y HN 1.172 nan 8.280 nan 0.000 0.488 179 G N 1.205 110.124 108.800 0.198 0.000 2.198 179 G HA2 -0.228 3.732 3.960 0.001 0.000 0.260 179 G HA3 -0.228 3.732 3.960 0.001 0.000 0.260 179 G C -0.297 174.698 174.900 0.158 0.000 1.025 179 G CA -0.288 44.905 45.100 0.155 0.000 0.769 179 G HN 0.255 nan 8.290 nan 0.000 0.507 180 M N -0.260 119.435 119.600 0.158 0.000 2.255 180 M HA 0.462 4.943 4.480 0.001 0.000 0.336 180 M C 1.040 177.504 176.300 0.274 0.000 1.135 180 M CA -0.934 54.501 55.300 0.225 0.000 1.145 180 M CB 0.697 33.425 32.600 0.213 0.000 1.473 180 M HN 0.102 nan 8.290 nan 0.000 0.462 181 I N 2.093 122.849 120.570 0.310 0.000 2.352 181 I HA 0.267 4.438 4.170 0.001 0.000 0.290 181 I C 0.668 176.967 176.117 0.304 0.000 1.036 181 I CA -0.269 61.189 61.300 0.263 0.000 1.336 181 I CB 0.550 38.689 38.000 0.232 0.000 1.407 181 I HN 0.543 nan 8.210 nan 0.000 0.497 182 R N 5.092 125.694 120.500 0.169 0.000 2.428 182 R HA 0.604 4.944 4.340 0.001 0.000 0.294 182 R C -0.506 175.759 176.300 -0.058 0.000 1.000 182 R CA -0.203 55.853 56.100 -0.073 0.000 0.960 182 R CB 1.403 31.657 30.300 -0.076 0.000 1.076 182 R HN 0.833 nan 8.270 nan 0.000 0.475 183 T N 0.165 114.651 114.554 -0.113 0.000 2.812 183 T HA 0.390 4.740 4.350 0.001 0.000 0.294 183 T C -0.739 173.920 174.700 -0.068 0.000 1.159 183 T CA -1.103 60.976 62.100 -0.035 0.000 1.008 183 T CB 1.454 70.359 68.868 0.062 0.000 1.289 183 T HN 0.700 nan 8.240 nan 0.000 0.514 191 c N 2.371 120.976 118.600 0.007 0.000 2.411 191 c HA 0.804 5.375 4.570 0.001 0.000 0.358 191 c C -2.349 171.695 174.090 -0.076 0.000 1.349 191 c CA -1.870 54.423 56.329 -0.060 0.000 2.326 191 c CB 0.446 42.877 42.510 -0.132 0.000 2.166 191 c HN 0.679 nan 8.230 nan 0.000 0.609 192 P HA 0.394 nan 4.420 nan 0.000 0.271 192 P C 0.845 178.136 177.300 -0.014 0.000 1.233 192 P CA 2.131 65.218 63.100 -0.020 0.000 0.764 192 P CB 0.502 32.192 31.700 -0.017 0.000 0.825 193 G N 3.390 112.182 108.800 -0.013 0.000 2.278 193 G HA2 -0.192 3.768 3.960 0.001 0.000 0.210 193 G HA3 -0.192 3.768 3.960 0.001 0.000 0.210 193 G C 0.830 175.712 174.900 -0.031 0.000 1.000 193 G CA -0.177 44.908 45.100 -0.024 0.000 0.635 193 G HN 0.439 nan 8.290 nan 0.000 0.495 194 D N 1.188 121.576 120.400 -0.020 0.000 2.347 194 D HA 0.216 4.857 4.640 0.001 0.000 0.213 194 D C 1.405 177.697 176.300 -0.014 0.000 0.985 194 D CA 0.707 54.697 54.000 -0.015 0.000 0.879 194 D CB 0.105 40.900 40.800 -0.008 0.000 0.919 194 D HN 0.331 nan 8.370 nan 0.000 0.526 195 S N -0.598 115.101 115.700 -0.001 0.000 2.573 195 S HA 0.241 4.712 4.470 0.001 0.000 0.297 195 S C 1.568 176.138 174.600 -0.051 0.000 1.280 195 S CA 0.941 59.154 58.200 0.021 0.000 1.061 195 S CB 0.662 63.944 63.200 0.136 0.000 0.812 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.568 111.340 108.800 -0.047 0.000 2.234 196 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 196 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 196 G C 0.481 175.357 174.900 -0.040 0.000 0.987 196 G CA 0.104 45.170 45.100 -0.057 0.000 0.625 196 G HN 1.165 nan 8.290 nan 0.000 0.532 197 G N 1.097 109.879 108.800 -0.030 0.000 2.614 197 G HA2 0.507 4.467 3.960 0.001 0.000 0.239 197 G HA3 0.507 4.467 3.960 0.001 0.000 0.239 197 G C -1.596 173.290 174.900 -0.024 0.000 1.240 197 G CA 0.017 45.083 45.100 -0.057 0.000 0.842 197 G HN 0.383 nan 8.290 nan 0.000 0.584 198 P HA 0.226 nan 4.420 nan 0.000 0.278 198 P C -0.838 176.553 177.300 0.152 0.000 1.238 198 P CA -0.484 62.452 63.100 -0.273 0.000 0.794 198 P CB 1.677 32.867 31.700 -0.850 0.000 0.955 199 L N 5.336 126.717 121.223 0.264 0.000 2.319 199 L HA 0.485 4.825 4.340 0.001 0.000 0.281 199 L C -0.874 176.164 176.870 0.280 0.000 1.005 199 L CA -0.742 54.137 54.840 0.065 0.000 0.828 199 L CB 0.448 42.259 42.059 -0.415 0.000 1.227 199 L HN 0.352 nan 8.230 nan 0.000 0.415 200 Y N 1.787 122.119 120.300 0.054 0.000 2.665 200 Y HA 0.838 5.388 4.550 0.001 0.000 0.336 200 Y C -0.695 175.209 175.900 0.006 0.000 1.085 200 Y CA -1.605 56.548 58.100 0.089 0.000 1.096 200 Y CB 1.689 40.250 38.460 0.169 0.000 1.301 200 Y HN 0.414 nan 8.280 nan 0.000 0.493 201 S N 1.550 117.306 115.700 0.094 0.000 2.496 201 S HA 0.608 5.079 4.470 0.001 0.000 0.221 201 S C -0.225 174.421 174.600 0.076 0.000 1.260 201 S CA 0.165 58.349 58.200 -0.027 0.000 1.181 201 S CB -0.531 62.645 63.200 -0.041 0.000 1.136 201 S HN 2.018 nan 8.310 nan 0.000 0.467 208 R N 1.621 122.170 120.500 0.082 0.000 2.294 208 R HA 0.799 5.140 4.340 0.001 0.000 0.319 208 R C 0.036 176.367 176.300 0.052 0.000 0.984 208 R CA -0.358 55.761 56.100 0.032 0.000 0.861 208 R CB 1.476 31.786 30.300 0.016 0.000 1.104 208 R HN 0.408 nan 8.270 nan 0.000 0.451 209 A N 4.338 127.098 122.820 -0.100 0.000 2.409 209 A HA 0.240 4.560 4.320 0.001 0.000 0.267 209 A C 0.797 178.299 177.584 -0.137 0.000 1.127 209 A CA -0.312 51.560 52.037 -0.274 0.000 0.795 209 A CB 0.186 18.596 19.000 -0.984 0.000 1.061 209 A HN 0.715 nan 8.150 nan 0.000 0.502 210 I N 1.390 121.984 120.570 0.041 0.000 3.673 210 I HA 0.269 4.440 4.170 0.001 0.000 0.281 210 I C 1.179 177.356 176.117 0.100 0.000 1.182 210 I CA 1.233 62.555 61.300 0.035 0.000 1.391 210 I CB -0.722 37.284 38.000 0.009 0.000 1.383 210 I HN 0.697 nan 8.210 nan 0.000 0.456 211 G N 1.301 110.244 108.800 0.238 0.000 2.663 211 G HA2 0.676 4.636 3.960 0.001 0.000 0.299 211 G HA3 0.676 4.636 3.960 0.001 0.000 0.299 211 G C -1.849 173.340 174.900 0.481 0.000 1.372 211 G CA -0.466 44.827 45.100 0.321 0.000 0.781 211 G HN -0.035 nan 8.290 nan 0.000 0.491 212 L N 0.671 122.179 121.223 0.475 0.000 2.385 212 L HA 0.442 4.782 4.340 0.001 0.000 0.273 212 L C 0.130 177.232 176.870 0.386 0.000 0.990 212 L CA -0.815 54.259 54.840 0.391 0.000 0.821 212 L CB 2.362 44.596 42.059 0.292 0.000 1.279 212 L HN 0.461 nan 8.230 nan 0.000 0.412 213 T N 0.670 115.387 114.554 0.270 0.000 2.867 213 T HA 0.009 4.360 4.350 0.001 0.000 0.297 213 T C 0.820 175.498 174.700 -0.036 0.000 0.989 213 T CA 0.292 62.335 62.100 -0.094 0.000 1.159 213 T CB 1.255 70.101 68.868 -0.037 0.000 0.928 213 T HN 0.767 nan 8.240 nan 0.000 0.538 214 S N 2.247 117.896 115.700 -0.086 0.000 2.655 214 S HA 0.602 5.073 4.470 0.001 0.000 0.231 214 S C 0.851 175.489 174.600 0.063 0.000 1.044 214 S CA 0.646 58.928 58.200 0.137 0.000 0.910 214 S CB 0.082 63.434 63.200 0.253 0.000 0.833 214 S HN 1.061 nan 8.310 nan 0.000 0.581 215 G N -1.487 107.363 108.800 0.083 0.000 2.340 215 G HA2 0.530 4.490 3.960 0.001 0.000 0.299 215 G HA3 0.530 4.490 3.960 0.001 0.000 0.299 215 G C -0.248 174.805 174.900 0.255 0.000 1.291 215 G CA 0.041 45.208 45.100 0.110 0.000 0.841 215 G HN 1.272 nan 8.290 nan 0.000 0.500 216 G N -1.348 107.613 108.800 0.269 0.000 2.404 216 G HA2 0.717 4.678 3.960 0.001 0.000 0.253 216 G HA3 0.717 4.678 3.960 0.001 0.000 0.253 216 G C -0.336 174.667 174.900 0.171 0.000 1.253 216 G CA 1.058 46.346 45.100 0.313 0.000 0.917 216 G HN 2.208 nan 8.290 nan 0.000 0.480 217 S N -1.385 114.383 115.700 0.113 0.000 2.740 217 S HA 0.968 5.438 4.470 0.001 0.000 0.300 217 S C 0.673 175.288 174.600 0.026 0.000 1.147 217 S CA 0.500 58.740 58.200 0.067 0.000 0.871 217 S CB 1.419 64.664 63.200 0.075 0.000 1.173 217 S HN 2.895 nan 8.310 nan 0.000 0.510 218 G N 0.984 109.794 108.800 0.017 0.000 2.642 218 G HA2 0.091 4.052 3.960 0.001 0.000 0.231 218 G HA3 0.091 4.052 3.960 0.001 0.000 0.231 218 G C -0.734 174.159 174.900 -0.011 0.000 1.338 218 G CA 0.185 45.286 45.100 0.001 0.000 0.883 218 G HN 2.051 nan 8.290 nan 0.000 0.570 219 N N -3.651 115.036 118.700 -0.021 0.000 3.116 219 N HA 0.475 5.215 4.740 0.001 0.000 0.244 219 N C 0.507 175.986 175.510 -0.052 0.000 1.485 219 N CA 0.046 53.074 53.050 -0.037 0.000 0.884 219 N CB 0.701 39.173 38.487 -0.026 0.000 1.415 219 N HN 0.803 nan 8.380 nan 0.000 0.524 220 c N -0.927 117.623 118.600 -0.084 0.000 2.456 220 c HA 0.108 4.679 4.570 0.001 0.000 0.279 220 c C 2.520 176.599 174.090 -0.019 0.000 1.427 220 c CA 1.026 57.292 56.329 -0.106 0.000 1.778 220 c CB -1.379 40.988 42.510 -0.238 0.000 1.842 220 c HN 0.803 nan 8.230 nan 0.000 0.531 221 S N 0.875 116.570 115.700 -0.009 0.000 2.356 221 S HA -0.075 4.395 4.470 0.001 0.000 0.219 221 S C 1.999 176.605 174.600 0.009 0.000 1.036 221 S CA 1.773 59.979 58.200 0.010 0.000 0.965 221 S CB -0.091 63.114 63.200 0.009 0.000 0.864 221 S HN 0.650 nan 8.310 nan 0.000 0.471 222 S N 0.420 116.121 115.700 0.002 0.000 2.528 222 S HA 0.475 4.946 4.470 0.001 0.000 0.219 222 S C 0.897 175.498 174.600 0.002 0.000 0.985 222 S CA 0.324 58.526 58.200 0.003 0.000 0.914 222 S CB 0.060 63.261 63.200 0.002 0.000 0.776 222 S HN 0.998 nan 8.310 nan 0.000 0.526 223 G N -0.269 108.529 108.800 -0.003 0.000 2.629 223 G HA2 0.393 4.353 3.960 0.001 0.000 0.686 223 G HA3 0.393 4.353 3.960 0.001 0.000 0.686 223 G C -0.404 174.489 174.900 -0.012 0.000 1.232 223 G CA -0.704 44.394 45.100 -0.004 0.000 0.803 223 G HN 0.852 nan 8.290 nan 0.000 0.638 224 G N -1.407 107.382 108.800 -0.017 0.000 2.619 224 G HA2 0.884 4.845 3.960 0.001 0.000 0.305 224 G HA3 0.884 4.845 3.960 0.001 0.000 0.305 224 G C -0.987 173.891 174.900 -0.037 0.000 1.330 224 G CA 0.580 45.667 45.100 -0.021 0.000 0.789 224 G HN 1.337 nan 8.290 nan 0.000 0.487 225 T N 0.959 115.480 114.554 -0.056 0.000 2.840 225 T HA 0.669 5.020 4.350 0.001 0.000 0.287 225 T C -0.666 173.923 174.700 -0.186 0.000 0.991 225 T CA -0.206 61.809 62.100 -0.142 0.000 0.964 225 T CB 1.518 70.285 68.868 -0.168 0.000 0.954 225 T HN 0.524 nan 8.240 nan 0.000 0.438 226 T N 3.463 117.893 114.554 -0.208 0.000 2.841 226 T HA 0.639 4.990 4.350 0.001 0.000 0.283 226 T C -0.792 173.730 174.700 -0.296 0.000 1.000 226 T CA -0.491 61.492 62.100 -0.194 0.000 0.977 226 T CB 0.641 69.434 68.868 -0.124 0.000 0.979 226 T HN 0.319 nan 8.240 nan 0.000 0.446 227 F N 2.118 121.983 119.950 -0.142 0.000 2.450 227 F HA 0.716 5.244 4.527 0.001 0.000 0.332 227 F C -0.349 175.300 175.800 -0.251 0.000 1.093 227 F CA -0.977 57.009 58.000 -0.022 0.000 1.003 227 F CB 1.090 40.096 39.000 0.011 0.000 1.151 227 F HN 0.430 nan 8.300 nan 0.000 0.474 228 F N 0.411 120.529 119.950 0.280 0.000 2.563 228 F HA 0.417 4.945 4.527 0.001 0.000 0.316 228 F C -0.256 175.680 175.800 0.228 0.000 1.076 228 F CA -1.195 56.940 58.000 0.225 0.000 0.921 228 F CB 1.727 40.825 39.000 0.164 0.000 1.209 228 F HN 0.265 nan 8.300 nan 0.000 0.462 229 Q N 4.063 124.096 119.800 0.389 0.000 2.288 229 Q HA 0.402 4.742 4.340 0.001 0.000 0.258 229 Q C -2.754 173.423 176.000 0.295 0.000 0.957 229 Q CA -1.985 54.016 55.803 0.329 0.000 0.919 229 Q CB 1.277 30.222 28.738 0.346 0.000 1.185 229 Q HN 0.138 nan 8.270 nan 0.000 0.408 230 P HA -0.087 nan 4.420 nan 0.000 0.267 230 P C 0.107 177.468 177.300 0.101 0.000 1.209 230 P CA 0.070 63.259 63.100 0.149 0.000 0.763 230 P CB 0.991 32.757 31.700 0.109 0.000 0.816 231 V N 3.789 123.749 119.914 0.076 0.000 2.809 231 V HA -0.183 3.938 4.120 0.001 0.000 0.256 231 V C 1.956 177.999 176.094 -0.086 0.000 1.080 231 V CA 2.738 65.045 62.300 0.012 0.000 1.102 231 V CB -1.240 30.572 31.823 -0.019 0.000 0.705 231 V HN 0.682 nan 8.190 nan 0.000 0.475 232 T N -2.390 112.121 114.554 -0.071 0.000 2.788 232 T HA -0.210 4.140 4.350 0.001 0.000 0.268 232 T C 1.701 176.324 174.700 -0.129 0.000 1.044 232 T CA 1.569 63.614 62.100 -0.092 0.000 1.139 232 T CB -0.438 68.395 68.868 -0.058 0.000 0.867 232 T HN 0.587 nan 8.240 nan 0.000 0.454 233 E N 2.053 122.178 120.200 -0.124 0.000 2.110 233 E HA 0.009 4.360 4.350 0.001 0.000 0.193 233 E C 2.149 178.478 176.600 -0.452 0.000 0.988 233 E CA 1.076 57.369 56.400 -0.179 0.000 0.804 233 E CB -0.383 29.285 29.700 -0.053 0.000 0.745 233 E HN 0.689 nan 8.360 nan 0.000 0.458 234 A N 1.255 123.708 122.820 -0.611 0.000 2.223 234 A HA 0.032 4.353 4.320 0.001 0.000 0.222 234 A C 1.578 178.843 177.584 -0.531 0.000 1.317 234 A CA 0.753 52.206 52.037 -0.973 0.000 0.985 234 A CB -0.652 17.946 19.000 -0.670 0.000 0.858 234 A HN 0.139 nan 8.150 nan 0.000 0.496 235 S N -1.064 114.518 115.700 -0.196 0.000 2.912 235 S HA -0.459 4.012 4.470 0.001 0.000 0.377 235 S C 2.048 176.536 174.600 -0.185 0.000 1.589 235 S CA 2.683 60.791 58.200 -0.153 0.000 1.063 235 S CB -1.113 62.010 63.200 -0.128 0.000 1.058 235 S HN 1.543 nan 8.310 nan 0.000 0.468 236 A N -0.756 121.868 122.820 -0.326 0.000 1.917 236 A HA -0.100 4.220 4.320 0.001 0.000 0.219 236 A C 1.699 179.101 177.584 -0.303 0.000 1.182 236 A CA 2.179 53.985 52.037 -0.385 0.000 0.633 236 A CB -0.707 17.904 19.000 -0.648 0.000 0.819 236 A HN 0.768 nan 8.150 nan 0.000 0.448 237 Y N -1.168 119.055 120.300 -0.129 0.000 2.462 237 Y HA 0.385 4.936 4.550 0.002 0.000 0.261 237 Y C 1.789 177.597 175.900 -0.153 0.000 1.146 237 Y CA -0.486 57.522 58.100 -0.155 0.000 1.283 237 Y CB -0.589 37.729 38.460 -0.237 0.000 1.090 237 Y HN 0.436 nan 8.280 nan 0.000 0.526 238 G N 1.133 109.931 108.800 -0.004 0.000 2.273 238 G HA2 -0.194 3.766 3.960 0.001 0.000 0.280 238 G HA3 -0.194 3.766 3.960 0.001 0.000 0.280 238 G C 0.055 174.942 174.900 -0.022 0.000 1.047 238 G CA 0.405 45.494 45.100 -0.019 0.000 0.869 238 G HN 0.433 nan 8.290 nan 0.000 0.502 239 V N -3.096 116.803 119.914 -0.025 0.000 3.166 239 V HA 1.023 5.143 4.120 0.001 0.000 0.317 239 V C 0.246 176.341 176.094 0.003 0.000 1.136 239 V CA -0.134 62.158 62.300 -0.014 0.000 1.035 239 V CB 2.030 33.833 31.823 -0.032 0.000 1.110 239 V HN 1.548 nan 8.190 nan 0.000 0.450 240 S N -0.032 115.692 115.700 0.040 0.000 2.588 240 S HA 0.801 5.272 4.470 0.001 0.000 0.275 240 S C -0.418 174.250 174.600 0.113 0.000 1.130 240 S CA -0.248 57.977 58.200 0.040 0.000 0.855 240 S CB 1.193 64.409 63.200 0.027 0.000 1.116 240 S HN 2.118 nan 8.310 nan 0.000 0.472 241 V N 0.063 120.007 119.914 0.050 0.000 3.264 241 V HA 0.816 4.937 4.120 0.001 0.000 0.304 241 V C -0.367 175.823 176.094 0.160 0.000 1.086 241 V CA -0.355 61.971 62.300 0.045 0.000 1.090 241 V CB -0.315 31.434 31.823 -0.123 0.000 1.112 241 V HN 1.325 nan 8.190 nan 0.000 0.472 242 Y N 0.000 120.330 120.300 0.050 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 242 Y CB 0.000 38.508 38.460 0.079 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758