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 1ct0_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 TFFQPVTEAV 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 0.000 176.101 176.117 -0.027 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 38.010 38.000 0.016 0.000 1.214 17 S N 4.183 119.846 115.700 -0.060 0.000 2.720 17 S HA 0.804 5.274 4.470 0.001 0.000 0.287 17 S C -0.098 174.419 174.600 -0.137 0.000 1.168 17 S CA -0.269 57.882 58.200 -0.081 0.000 0.832 17 S CB 1.364 64.515 63.200 -0.081 0.000 1.166 17 S HN 1.052 nan 8.310 nan 0.000 0.493 18 G N -0.337 108.357 108.800 -0.176 0.000 2.305 18 G HA2 0.507 4.468 3.960 0.001 0.000 0.243 18 G HA3 0.507 4.468 3.960 0.001 0.000 0.243 18 G C 0.742 175.512 174.900 -0.217 0.000 1.288 18 G CA 0.400 45.337 45.100 -0.272 0.000 0.901 18 G HN 1.906 nan 8.290 nan 0.000 0.516 30 A N 0.931 123.685 122.820 -0.108 0.000 2.445 30 A HA 0.626 4.946 4.320 0.001 0.000 0.242 30 A C 0.321 177.778 177.584 -0.212 0.000 1.075 30 A CA -0.022 51.897 52.037 -0.198 0.000 0.777 30 A CB -0.076 18.800 19.000 -0.205 0.000 1.013 30 A HN 0.511 nan 8.150 nan 0.000 0.493 31 I N -1.389 119.005 120.570 -0.292 0.000 2.686 31 I HA 0.711 4.881 4.170 0.001 0.000 0.295 31 I C -1.741 174.397 176.117 0.035 0.000 1.114 31 I CA -0.913 60.366 61.300 -0.034 0.000 1.038 31 I CB 1.999 39.947 38.000 -0.087 0.000 1.238 31 I HN 0.538 nan 8.210 nan 0.000 0.420 32 Y N 3.348 123.955 120.300 0.512 0.000 2.376 32 Y HA 0.644 5.195 4.550 0.003 0.000 0.340 32 Y C 0.627 176.696 175.900 0.282 0.000 0.965 32 Y CA -0.520 57.814 58.100 0.389 0.000 1.078 32 Y CB 2.228 40.845 38.460 0.262 0.000 1.193 32 Y HN 0.812 nan 8.280 nan 0.000 0.452 33 S N 0.527 116.229 115.700 0.004 0.000 2.776 33 S HA 0.701 5.171 4.470 0.001 0.000 0.306 33 S C 0.094 174.691 174.600 -0.006 0.000 1.114 33 S CA -0.556 57.344 58.200 -0.501 0.000 0.973 33 S CB 0.892 63.441 63.200 -1.085 0.000 1.250 33 S HN 0.683 nan 8.310 nan 0.000 0.549 40 G N 0.948 109.775 108.800 0.044 0.000 2.677 40 G HA2 0.640 4.600 3.960 0.001 0.000 0.283 40 G HA3 0.640 4.600 3.960 0.001 0.000 0.283 40 G C -1.976 173.007 174.900 0.139 0.000 1.221 40 G CA -0.616 44.539 45.100 0.092 0.000 0.851 40 G HN 0.498 nan 8.290 nan 0.000 0.504 41 R N -1.117 119.436 120.500 0.089 0.000 2.599 41 R HA 0.718 5.059 4.340 0.001 0.000 0.295 41 R C -0.980 175.319 176.300 -0.000 0.000 0.963 41 R CA -0.358 55.723 56.100 -0.032 0.000 0.883 41 R CB 1.553 31.753 30.300 -0.167 0.000 1.171 41 R HN 0.643 nan 8.270 nan 0.000 0.450 42 c N 0.467 119.064 118.600 -0.005 0.000 3.277 42 c HA 0.693 5.264 4.570 0.001 0.000 0.367 42 c C -0.644 173.371 174.090 -0.125 0.000 1.949 42 c CA -0.493 55.817 56.329 -0.032 0.000 1.428 42 c CB 2.384 44.893 42.510 -0.001 0.000 2.409 42 c HN 0.873 nan 8.230 nan 0.000 0.460 43 S N 0.105 115.719 115.700 -0.142 0.000 2.566 43 S HA 0.627 5.098 4.470 0.001 0.000 0.298 43 S C -1.014 173.443 174.600 -0.240 0.000 1.083 43 S CA -0.378 57.717 58.200 -0.176 0.000 0.978 43 S CB 1.397 64.526 63.200 -0.117 0.000 1.073 43 S HN 0.602 nan 8.310 nan 0.000 0.491 44 L N 2.531 123.566 121.223 -0.312 0.000 2.367 44 L HA 0.472 4.813 4.340 0.001 0.000 0.275 44 L C 1.223 177.927 176.870 -0.276 0.000 1.129 44 L CA 0.188 54.783 54.840 -0.407 0.000 0.839 44 L CB 0.481 42.216 42.059 -0.540 0.000 1.133 44 L HN 0.877 nan 8.230 nan 0.000 0.453 45 G N 4.340 113.029 108.800 -0.185 0.000 2.624 45 G HA2 0.054 4.015 3.960 0.001 0.000 0.216 45 G HA3 0.054 4.015 3.960 0.001 0.000 0.216 45 G C -0.338 174.218 174.900 -0.574 0.000 1.274 45 G CA 0.086 45.012 45.100 -0.290 0.000 0.856 45 G HN 0.446 nan 8.290 nan 0.000 0.555 46 F N -0.177 119.807 119.950 0.057 0.000 2.588 46 F HA 0.470 4.997 4.527 0.001 0.000 0.310 46 F C -0.086 175.785 175.800 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 -0.040 nan 8.300 nan 0.000 0.455 47 N N -0.159 118.702 118.700 0.269 0.000 2.364 47 N HA 0.101 4.842 4.740 0.001 0.000 0.264 47 N C 0.896 176.617 175.510 0.351 0.000 1.263 47 N CA 0.206 53.477 53.050 0.367 0.000 0.959 47 N CB 0.856 39.507 38.487 0.274 0.000 1.204 47 N HN 0.618 nan 8.380 nan 0.000 0.550 48 S N -1.684 113.918 115.700 -0.164 0.000 2.641 48 S HA -0.046 4.425 4.470 0.001 0.000 0.239 48 S C 0.460 174.905 174.600 -0.259 0.000 0.972 48 S CA 0.286 58.363 58.200 -0.205 0.000 0.954 48 S CB -0.690 62.464 63.200 -0.077 0.000 0.767 48 S HN 0.395 nan 8.310 nan 0.000 0.539 49 T N 2.604 117.000 114.554 -0.263 0.000 2.744 49 T HA 0.419 4.770 4.350 0.001 0.000 0.291 49 T C -0.805 173.653 174.700 -0.403 0.000 0.957 49 T CA -0.273 61.665 62.100 -0.269 0.000 1.002 49 T CB 0.180 68.935 68.868 -0.189 0.000 0.919 49 T HN 0.260 nan 8.240 nan 0.000 0.468 50 Y N 2.557 122.732 120.300 -0.209 0.000 2.334 50 Y HA 0.567 5.118 4.550 0.001 0.000 0.328 50 Y C -0.177 175.701 175.900 -0.037 0.000 1.130 50 Y CA -0.543 57.558 58.100 0.001 0.000 1.163 50 Y CB 0.976 39.464 38.460 0.046 0.000 1.207 50 Y HN 0.596 nan 8.280 nan 0.000 0.471 51 Y N 1.531 122.100 120.300 0.449 0.000 2.715 51 Y HA 0.606 5.157 4.550 0.001 0.000 0.331 51 Y C -1.004 175.044 175.900 0.246 0.000 1.197 51 Y CA -1.842 56.347 58.100 0.147 0.000 1.079 51 Y CB 1.567 39.998 38.460 -0.049 0.000 1.298 51 Y HN 0.409 nan 8.280 nan 0.000 0.477 52 F N -0.565 119.440 119.950 0.093 0.000 2.588 52 F HA 0.851 5.377 4.527 -0.000 0.000 0.310 52 F C -2.081 173.701 175.800 -0.031 0.000 1.082 52 F CA -1.539 56.487 58.000 0.044 0.000 0.929 52 F CB 0.817 39.772 39.000 -0.076 0.000 1.254 52 F HN 0.263 nan 8.300 nan 0.000 0.455 53 L N 2.276 123.681 121.223 0.303 0.000 2.360 53 L HA 0.828 5.168 4.340 0.001 0.000 0.271 53 L C 0.250 177.250 176.870 0.217 0.000 1.057 53 L CA -0.540 54.416 54.840 0.193 0.000 0.803 53 L CB 1.869 44.078 42.059 0.250 0.000 1.207 53 L HN 1.027 nan 8.230 nan 0.000 0.445 54 T N 0.100 114.715 114.554 0.102 0.000 2.648 54 T HA 0.610 4.961 4.350 0.001 0.000 0.304 54 T C -1.387 173.312 174.700 -0.003 0.000 1.312 54 T CA -0.088 62.018 62.100 0.010 0.000 1.023 54 T CB 1.248 70.050 68.868 -0.109 0.000 1.612 54 T HN 0.684 nan 8.240 nan 0.000 0.487 55 A N 0.216 122.964 122.820 -0.120 0.000 2.407 55 A HA 0.559 4.879 4.320 0.001 0.000 0.248 55 A C 1.579 179.032 177.584 -0.218 0.000 1.082 55 A CA 0.472 52.393 52.037 -0.194 0.000 0.785 55 A CB -0.188 18.503 19.000 -0.514 0.000 1.020 55 A HN 1.127 nan 8.150 nan 0.000 0.489 56 G N 0.565 109.309 108.800 -0.095 0.000 2.422 56 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 56 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 56 G C 1.243 176.034 174.900 -0.181 0.000 1.146 56 G CA 1.207 46.296 45.100 -0.019 0.000 0.769 56 G HN 1.050 nan 8.290 nan 0.000 0.547 57 H N -0.816 117.944 119.070 -0.518 0.000 2.521 57 H HA 0.029 4.585 4.556 0.001 0.000 0.286 57 H C 1.994 177.147 175.328 -0.290 0.000 1.034 57 H CA 1.104 56.645 56.048 -0.845 0.000 1.278 57 H CB -0.662 28.181 29.762 -1.531 0.000 1.386 57 H HN 0.326 nan 8.280 nan 0.000 0.567 58 c N 1.430 119.763 118.600 -0.445 0.000 2.507 58 c HA -0.021 4.549 4.570 0.001 0.000 0.280 58 c C 2.969 177.215 174.090 0.259 0.000 1.345 58 c CA 1.159 57.462 56.329 -0.043 0.000 1.736 58 c CB -0.446 42.020 42.510 -0.073 0.000 2.060 58 c HN 0.812 nan 8.230 nan 0.000 0.498 59 T N -1.081 113.566 114.554 0.157 0.000 3.055 59 T HA -0.049 4.301 4.350 0.001 0.000 0.265 59 T C 0.395 175.208 174.700 0.188 0.000 1.111 59 T CA 0.713 62.983 62.100 0.283 0.000 1.118 59 T CB -0.305 68.642 68.868 0.132 0.000 0.909 59 T HN 0.500 nan 8.240 nan 0.000 0.501 63 A N 0.367 123.200 122.820 0.023 0.000 2.324 63 A HA 0.806 5.126 4.320 0.001 0.000 0.330 63 A C 1.079 178.627 177.584 -0.059 0.000 1.165 63 A CA 0.594 52.579 52.037 -0.088 0.000 0.813 63 A CB 1.269 20.171 19.000 -0.164 0.000 1.197 63 A HN 0.695 nan 8.150 nan 0.000 0.484 64 T N -1.306 113.155 114.554 -0.154 0.000 3.205 64 T HA 0.204 4.554 4.350 0.001 0.000 0.238 64 T C 0.709 175.298 174.700 -0.185 0.000 0.974 64 T CA 1.017 63.057 62.100 -0.101 0.000 1.246 64 T CB -0.424 68.401 68.868 -0.073 0.000 1.007 64 T HN 0.528 nan 8.240 nan 0.000 0.414 65 T N 1.629 115.961 114.554 -0.369 0.000 2.902 65 T HA 0.563 4.914 4.350 0.001 0.000 0.283 65 T C -1.555 172.583 174.700 -0.937 0.000 1.009 65 T CA -0.527 61.217 62.100 -0.594 0.000 1.051 65 T CB 1.020 69.411 68.868 -0.795 0.000 0.999 65 T HN 0.427 nan 8.240 nan 0.000 0.474 66 W N 1.196 122.153 121.300 -0.571 0.000 2.785 66 W HA 0.615 5.276 4.660 0.002 0.000 0.333 66 W C -0.888 175.417 176.519 -0.356 0.000 1.062 66 W CA -0.753 56.444 57.345 -0.247 0.000 1.233 66 W CB 1.283 30.767 29.460 0.041 0.000 1.413 66 W HN 0.491 nan 8.180 nan 0.000 0.489 67 W N 1.306 122.820 121.300 0.356 0.000 2.799 67 W HA 0.716 5.375 4.660 -0.002 0.000 0.349 67 W C 0.021 176.746 176.519 0.344 0.000 1.100 67 W CA -1.467 56.041 57.345 0.270 0.000 1.174 67 W CB 1.382 30.932 29.460 0.149 0.000 1.427 67 W HN 0.428 nan 8.180 nan 0.000 0.547 79 S N -0.927 114.178 115.700 -0.991 0.000 2.442 79 S HA -0.035 4.435 4.470 0.001 0.000 0.236 79 S C 1.626 175.913 174.600 -0.523 0.000 1.007 79 S CA 0.987 58.586 58.200 -1.001 0.000 0.965 79 S CB -0.500 62.379 63.200 -0.535 0.000 0.773 79 S HN 0.873 nan 8.310 nan 0.000 0.504 80 A N 0.946 123.544 122.820 -0.371 0.000 2.167 80 A HA 0.322 4.643 4.320 0.001 0.000 0.214 80 A C 1.107 178.472 177.584 -0.365 0.000 1.151 80 A CA 0.309 52.176 52.037 -0.282 0.000 0.735 80 A CB -0.470 18.424 19.000 -0.176 0.000 0.802 80 A HN 0.347 nan 8.150 nan 0.000 0.467 81 R N -1.225 118.998 120.500 -0.461 0.000 3.422 81 R HA -0.135 4.206 4.340 0.001 0.000 0.267 81 R C 0.980 177.011 176.300 -0.449 0.000 1.074 81 R CA 1.247 56.857 56.100 -0.816 0.000 0.718 81 R CB -2.841 26.665 30.300 -1.322 0.000 1.157 81 R HN 0.790 nan 8.270 nan 0.000 0.440 82 T N -6.996 107.496 114.554 -0.104 0.000 2.990 82 T HA 0.147 4.498 4.350 0.001 0.000 0.249 82 T C 0.713 175.522 174.700 0.181 0.000 1.039 82 T CA 0.541 62.658 62.100 0.030 0.000 1.036 82 T CB 0.565 69.428 68.868 -0.009 0.000 0.994 82 T HN 0.119 nan 8.240 nan 0.000 0.489 83 T N 3.278 117.982 114.554 0.251 0.000 2.770 83 T HA 0.611 4.962 4.350 0.001 0.000 0.297 83 T C -0.191 174.736 174.700 0.380 0.000 0.997 83 T CA -0.518 61.737 62.100 0.258 0.000 0.949 83 T CB 1.390 70.368 68.868 0.182 0.000 0.941 83 T HN 0.144 nan 8.240 nan 0.000 0.457 84 V N 5.056 125.136 119.914 0.278 0.000 2.775 84 V HA 0.292 4.413 4.120 0.001 0.000 0.299 84 V C 1.068 177.228 176.094 0.110 0.000 1.062 84 V CA -0.247 62.102 62.300 0.080 0.000 1.063 84 V CB 1.181 33.000 31.823 -0.008 0.000 0.994 84 V HN 0.828 nan 8.190 nan 0.000 0.483 85 L N 1.776 123.046 121.223 0.079 0.000 2.453 85 L HA 0.596 4.936 4.340 0.001 0.000 0.190 85 L C 1.071 178.041 176.870 0.166 0.000 1.093 85 L CA 1.062 56.038 54.840 0.227 0.000 0.834 85 L CB 0.310 42.550 42.059 0.301 0.000 1.090 85 L HN 0.885 nan 8.230 nan 0.000 0.489 86 G N -0.736 108.089 108.800 0.042 0.000 2.348 86 G HA2 0.365 4.326 3.960 0.001 0.000 0.296 86 G HA3 0.365 4.326 3.960 0.001 0.000 0.296 86 G C -1.416 173.456 174.900 -0.048 0.000 1.258 86 G CA 0.149 45.231 45.100 -0.030 0.000 0.868 86 G HN 0.010 nan 8.290 nan 0.000 0.488 87 T N -1.989 112.529 114.554 -0.059 0.000 2.876 87 T HA 0.625 4.975 4.350 0.001 0.000 0.289 87 T C -0.088 174.605 174.700 -0.012 0.000 1.014 87 T CA -0.375 61.714 62.100 -0.018 0.000 0.986 87 T CB 1.550 70.391 68.868 -0.046 0.000 1.021 87 T HN 0.644 nan 8.240 nan 0.000 0.458 88 T N 2.701 117.303 114.554 0.079 0.000 2.871 88 T HA 0.141 4.491 4.350 0.001 0.000 0.296 88 T C 1.038 175.723 174.700 -0.025 0.000 0.998 88 T CA -0.091 62.034 62.100 0.042 0.000 1.162 88 T CB 0.400 69.355 68.868 0.145 0.000 0.947 88 T HN 0.734 nan 8.240 nan 0.000 0.536 89 S N 1.486 117.132 115.700 -0.089 0.000 2.520 89 S HA 0.428 4.899 4.470 0.001 0.000 0.219 89 S C 0.852 175.380 174.600 -0.121 0.000 1.028 89 S CA -0.088 58.062 58.200 -0.082 0.000 0.921 89 S CB 0.688 63.853 63.200 -0.060 0.000 0.844 89 S HN 1.006 nan 8.310 nan 0.000 0.495 90 G N 0.161 108.872 108.800 -0.148 0.000 2.702 90 G HA2 0.561 4.522 3.960 0.001 0.000 0.296 90 G HA3 0.561 4.522 3.960 0.001 0.000 0.296 90 G C -1.221 173.711 174.900 0.053 0.000 1.463 90 G CA -0.234 44.831 45.100 -0.060 0.000 0.890 90 G HN 0.084 nan 8.290 nan 0.000 0.534 100 N N -1.461 117.109 118.700 -0.218 0.000 1.980 100 N HA -0.117 4.623 4.740 0.001 0.000 0.214 100 N C 0.288 175.834 175.510 0.060 0.000 0.464 100 N CA 1.970 55.046 53.050 0.044 0.000 4.270 100 N CB -1.416 37.102 38.487 0.052 0.000 0.738 100 N HN 0.582 nan 8.380 nan 0.000 0.226 101 N N 1.230 119.919 118.700 -0.018 0.000 2.813 101 N HA 0.409 5.149 4.740 0.001 0.000 0.320 101 N C -1.021 174.539 175.510 0.084 0.000 1.315 101 N CA -0.131 52.919 53.050 -0.001 0.000 0.871 101 N CB 0.855 39.196 38.487 -0.243 0.000 1.241 101 N HN 0.229 nan 8.380 nan 0.000 0.602 102 D N -0.091 120.391 120.400 0.136 0.000 2.714 102 D HA 0.192 4.833 4.640 0.001 0.000 0.264 102 D C -1.644 174.799 176.300 0.239 0.000 1.231 102 D CA -0.192 53.979 54.000 0.285 0.000 0.802 102 D CB -0.274 40.783 40.800 0.429 0.000 1.319 102 D HN 0.449 nan 8.370 nan 0.000 0.528 103 Y N -1.005 119.407 120.300 0.187 0.000 2.597 103 Y HA 0.870 5.421 4.550 0.000 0.000 0.340 103 Y C -0.343 175.659 175.900 0.170 0.000 1.097 103 Y CA -1.356 56.835 58.100 0.150 0.000 1.037 103 Y CB 1.258 39.807 38.460 0.148 0.000 1.305 103 Y HN 0.055 nan 8.280 nan 0.000 0.463 104 G N 1.272 110.306 108.800 0.390 0.000 2.692 104 G HA2 0.642 4.602 3.960 0.001 0.000 0.291 104 G HA3 0.642 4.602 3.960 0.001 0.000 0.291 104 G C -2.400 172.547 174.900 0.078 0.000 1.423 104 G CA -0.992 44.244 45.100 0.227 0.000 0.843 104 G HN 1.037 nan 8.290 nan 0.000 0.486 105 I N 0.148 120.610 120.570 -0.180 0.000 2.686 105 I HA 0.703 4.873 4.170 0.001 0.000 0.295 105 I C -1.298 174.544 176.117 -0.458 0.000 1.114 105 I CA -1.025 60.038 61.300 -0.396 0.000 1.038 105 I CB 2.321 39.867 38.000 -0.755 0.000 1.238 105 I HN 0.337 nan 8.210 nan 0.000 0.420 106 V N 6.932 126.437 119.914 -0.682 0.000 2.531 106 V HA 0.483 4.603 4.120 0.001 0.000 0.301 106 V C -0.173 175.602 176.094 -0.531 0.000 1.034 106 V CA -0.687 61.158 62.300 -0.757 0.000 0.865 106 V CB 1.754 32.659 31.823 -1.530 0.000 0.995 106 V HN 0.716 nan 8.190 nan 0.000 0.424 107 R N 3.294 123.653 120.500 -0.234 0.000 2.265 107 R HA 0.349 4.689 4.340 0.001 0.000 0.314 107 R C -1.132 175.038 176.300 -0.216 0.000 1.053 107 R CA -0.434 55.533 56.100 -0.221 0.000 0.931 107 R CB 0.436 30.645 30.300 -0.152 0.000 1.024 107 R HN 0.634 nan 8.270 nan 0.000 0.457 108 Y N 2.391 122.610 120.300 -0.136 0.000 2.526 108 Y HA -0.027 4.523 4.550 -0.000 0.000 0.330 108 Y C 1.554 177.425 175.900 -0.048 0.000 1.156 108 Y CA 0.895 58.982 58.100 -0.021 0.000 1.419 108 Y CB 1.500 39.984 38.460 0.040 0.000 1.250 108 Y HN 0.734 nan 8.280 nan 0.000 0.540 109 T N -1.895 112.752 114.554 0.154 0.000 3.003 109 T HA 0.091 4.441 4.350 0.001 0.000 0.261 109 T C 0.286 175.037 174.700 0.086 0.000 1.003 109 T CA -0.407 61.736 62.100 0.072 0.000 0.917 109 T CB 0.019 68.899 68.868 0.020 0.000 1.084 109 T HN 0.429 nan 8.240 nan 0.000 0.522 110 N N 2.967 121.756 118.700 0.148 0.000 2.408 110 N HA 0.119 4.860 4.740 0.001 0.000 0.257 110 N C 1.214 176.747 175.510 0.039 0.000 1.064 110 N CA 0.379 53.492 53.050 0.104 0.000 0.952 110 N CB 1.754 40.333 38.487 0.152 0.000 1.093 110 N HN 0.428 nan 8.380 nan 0.000 0.490 111 T N -0.760 113.799 114.554 0.008 0.000 3.067 111 T HA -0.071 4.280 4.350 0.001 0.000 0.261 111 T C 1.501 176.165 174.700 -0.059 0.000 1.110 111 T CA 1.358 63.439 62.100 -0.031 0.000 1.113 111 T CB -0.191 68.667 68.868 -0.015 0.000 0.917 111 T HN 0.520 nan 8.240 nan 0.000 0.499 112 T N -0.718 113.812 114.554 -0.040 0.000 3.034 112 T HA 0.370 4.721 4.350 0.001 0.000 0.248 112 T C 0.871 175.532 174.700 -0.065 0.000 1.040 112 T CA -0.520 61.551 62.100 -0.047 0.000 1.107 112 T CB -0.556 68.300 68.868 -0.020 0.000 0.932 112 T HN 0.446 nan 8.240 nan 0.000 0.474 113 I N 4.122 124.659 120.570 -0.056 0.000 2.752 113 I HA 0.159 4.330 4.170 0.001 0.000 0.289 113 I C -2.277 173.760 176.117 -0.134 0.000 1.197 113 I CA -2.183 59.082 61.300 -0.058 0.000 1.432 113 I CB 0.881 38.880 38.000 -0.002 0.000 1.359 113 I HN 0.090 nan 8.210 nan 0.000 0.571 114 P HA 0.127 nan 4.420 nan 0.000 0.271 114 P C -1.542 175.662 177.300 -0.160 0.000 1.216 114 P CA -0.076 62.948 63.100 -0.126 0.000 0.771 114 P CB 0.336 31.995 31.700 -0.069 0.000 0.864 115 K N 2.186 122.458 120.400 -0.212 0.000 2.533 115 K HA 0.222 4.542 4.320 0.001 0.000 0.207 115 K C -0.679 175.933 176.600 0.020 0.000 1.052 115 K CA -0.428 55.753 56.287 -0.178 0.000 1.030 115 K CB 0.289 32.526 32.500 -0.438 0.000 1.522 115 K HN 0.366 nan 8.250 nan 0.000 0.543 116 D N 1.024 121.424 120.400 0.002 0.000 2.425 116 D HA -0.009 4.632 4.640 0.001 0.000 0.247 116 D C 0.946 177.208 176.300 -0.063 0.000 1.147 116 D CA 0.248 54.250 54.000 0.004 0.000 0.879 116 D CB 1.340 42.124 40.800 -0.027 0.000 1.179 116 D HN 0.559 nan 8.370 nan 0.000 0.456 117 G N 1.564 110.283 108.800 -0.135 0.000 3.581 117 G HA2 0.249 4.210 3.960 0.001 0.000 0.255 117 G HA3 0.249 4.210 3.960 0.001 0.000 0.255 117 G C 0.462 175.251 174.900 -0.185 0.000 1.121 117 G CA -0.184 44.669 45.100 -0.413 0.000 1.739 117 G HN 0.505 nan 8.290 nan 0.000 0.646 118 T N -3.703 110.775 114.554 -0.127 0.000 2.804 118 T HA 0.615 4.965 4.350 0.001 0.000 0.290 118 T C -1.028 173.580 174.700 -0.153 0.000 1.099 118 T CA -0.795 61.234 62.100 -0.119 0.000 1.011 118 T CB 2.449 71.259 68.868 -0.097 0.000 1.291 118 T HN 0.035 nan 8.240 nan 0.000 0.523 119 V N 1.844 121.619 119.914 -0.232 0.000 2.305 119 V HA 0.647 4.768 4.120 0.001 0.000 0.275 119 V C 1.245 177.212 176.094 -0.212 0.000 1.020 119 V CA 0.435 62.551 62.300 -0.307 0.000 0.811 119 V CB -0.121 31.330 31.823 -0.621 0.000 1.031 119 V HN 1.595 nan 8.190 nan 0.000 0.439 120 G N 4.968 113.688 108.800 -0.133 0.000 2.561 120 G HA2 -0.232 3.729 3.960 0.001 0.000 0.289 120 G HA3 -0.232 3.729 3.960 0.001 0.000 0.289 120 G C 1.017 175.873 174.900 -0.074 0.000 1.169 120 G CA 0.477 45.529 45.100 -0.079 0.000 0.980 120 G HN 1.315 nan 8.290 nan 0.000 0.550 121 G N 0.003 108.772 108.800 -0.053 0.000 2.880 121 G HA2 0.365 4.326 3.960 0.001 0.000 0.209 121 G HA3 0.365 4.326 3.960 0.001 0.000 0.209 121 G C 0.818 175.686 174.900 -0.053 0.000 1.157 121 G CA 1.350 46.425 45.100 -0.042 0.000 0.779 121 G HN 0.808 nan 8.290 nan 0.000 0.539 122 Q N 2.066 121.812 119.800 -0.089 0.000 2.296 122 Q HA 0.140 4.481 4.340 0.001 0.000 0.263 122 Q C -0.417 175.511 176.000 -0.121 0.000 1.026 122 Q CA -0.235 55.507 55.803 -0.102 0.000 0.912 122 Q CB 0.186 28.829 28.738 -0.159 0.000 1.198 122 Q HN 0.226 nan 8.270 nan 0.000 0.407 123 D N 4.215 124.578 120.400 -0.062 0.000 2.414 123 D HA 0.103 4.744 4.640 0.001 0.000 0.242 123 D C -0.139 176.128 176.300 -0.055 0.000 1.129 123 D CA 0.305 54.273 54.000 -0.053 0.000 0.885 123 D CB 0.845 41.633 40.800 -0.020 0.000 1.198 123 D HN 0.469 nan 8.370 nan 0.000 0.437 124 I N 1.645 122.180 120.570 -0.057 0.000 2.436 124 I HA 0.046 4.217 4.170 0.001 0.000 0.289 124 I C 1.321 177.413 176.117 -0.043 0.000 1.010 124 I CA -0.281 60.994 61.300 -0.042 0.000 1.098 124 I CB 1.592 39.577 38.000 -0.025 0.000 1.266 124 I HN 0.419 nan 8.210 nan 0.000 0.434 125 T N 0.589 115.126 114.554 -0.028 0.000 2.975 125 T HA 0.255 4.606 4.350 0.001 0.000 0.257 125 T C 0.484 175.168 174.700 -0.026 0.000 1.003 125 T CA 0.229 62.320 62.100 -0.016 0.000 0.932 125 T CB 0.313 69.182 68.868 0.000 0.000 1.087 125 T HN 0.631 nan 8.240 nan 0.000 0.512 126 S N -0.104 115.566 115.700 -0.050 0.000 2.661 126 S HA 0.803 5.274 4.470 0.001 0.000 0.268 126 S C -1.441 173.096 174.600 -0.105 0.000 1.162 126 S CA -0.640 57.523 58.200 -0.061 0.000 0.817 126 S CB 1.154 64.333 63.200 -0.035 0.000 1.141 126 S HN 0.887 nan 8.310 nan 0.000 0.477 127 A N 0.066 122.823 122.820 -0.106 0.000 2.356 127 A HA 1.045 5.366 4.320 0.001 0.000 0.323 127 A C -0.114 177.423 177.584 -0.079 0.000 1.119 127 A CA -0.466 51.490 52.037 -0.135 0.000 0.790 127 A CB 1.197 20.099 19.000 -0.164 0.000 1.273 127 A HN 2.171 nan 8.150 nan 0.000 0.452 128 A N 1.102 123.883 122.820 -0.066 0.000 2.602 128 A HA 0.715 5.035 4.320 0.001 0.000 0.290 128 A C -0.786 176.781 177.584 -0.028 0.000 1.114 128 A CA -0.803 51.211 52.037 -0.038 0.000 0.683 128 A CB 0.825 19.809 19.000 -0.026 0.000 1.281 128 A HN 0.858 nan 8.150 nan 0.000 0.416 129 N N 0.211 118.902 118.700 -0.016 0.000 2.518 129 N HA 0.536 5.276 4.740 0.001 0.000 0.283 129 N C 0.130 175.639 175.510 -0.002 0.000 1.119 129 N CA 0.026 53.074 53.050 -0.004 0.000 0.983 129 N CB 1.532 40.019 38.487 -0.001 0.000 1.139 129 N HN 0.926 nan 8.380 nan 0.000 0.465 130 A N 1.156 123.980 122.820 0.007 0.000 2.386 130 A HA 0.441 4.761 4.320 0.001 0.000 0.248 130 A C 0.213 177.800 177.584 0.005 0.000 1.082 130 A CA -0.081 51.957 52.037 0.002 0.000 0.789 130 A CB 0.088 19.095 19.000 0.012 0.000 1.025 130 A HN 0.658 nan 8.150 nan 0.000 0.490 131 T N -1.475 113.077 114.554 -0.003 0.000 2.909 131 T HA 0.534 4.885 4.350 0.001 0.000 0.299 131 T C -0.474 174.225 174.700 -0.002 0.000 1.073 131 T CA -0.747 61.353 62.100 0.001 0.000 0.999 131 T CB 0.865 69.731 68.868 -0.003 0.000 1.098 131 T HN 0.636 nan 8.240 nan 0.000 0.477 132 V N 2.467 122.384 119.914 0.005 0.000 2.617 132 V HA 0.416 4.537 4.120 0.001 0.000 0.304 132 V C 1.811 177.902 176.094 -0.006 0.000 1.040 132 V CA 1.676 63.977 62.300 0.003 0.000 1.149 132 V CB 0.058 31.886 31.823 0.008 0.000 0.914 132 V HN 1.587 nan 8.190 nan 0.000 0.487 133 G N 3.983 112.776 108.800 -0.012 0.000 2.195 133 G HA2 -0.283 3.677 3.960 0.001 0.000 0.246 133 G HA3 -0.283 3.677 3.960 0.001 0.000 0.246 133 G C 0.287 175.172 174.900 -0.025 0.000 0.984 133 G CA 0.245 45.335 45.100 -0.016 0.000 0.633 133 G HN 0.688 nan 8.290 nan 0.000 0.525 134 M N 1.765 121.347 119.600 -0.029 0.000 2.239 134 M HA 0.549 5.030 4.480 0.001 0.000 0.348 134 M C 0.798 177.063 176.300 -0.057 0.000 1.239 134 M CA 0.415 55.692 55.300 -0.039 0.000 1.114 134 M CB 0.596 33.172 32.600 -0.041 0.000 1.641 134 M HN 0.728 nan 8.290 nan 0.000 0.453 135 A N 5.864 128.647 122.820 -0.060 0.000 2.354 135 A HA 0.570 4.890 4.320 0.001 0.000 0.281 135 A C -0.503 177.011 177.584 -0.117 0.000 1.174 135 A CA -0.587 51.403 52.037 -0.078 0.000 0.828 135 A CB -0.043 18.918 19.000 -0.064 0.000 1.099 135 A HN 0.856 nan 8.150 nan 0.000 0.516 136 V N 0.182 120.003 119.914 -0.155 0.000 3.141 136 V HA 0.964 5.084 4.120 0.001 0.000 0.312 136 V C -0.230 175.686 176.094 -0.298 0.000 1.157 136 V CA -0.613 61.545 62.300 -0.237 0.000 1.041 136 V CB 1.730 33.395 31.823 -0.262 0.000 1.071 136 V HN 0.761 nan 8.190 nan 0.000 0.441 137 T N 1.717 115.989 114.554 -0.470 0.000 2.912 137 T HA 0.647 4.997 4.350 0.001 0.000 0.299 137 T C -0.829 173.627 174.700 -0.407 0.000 1.052 137 T CA -0.563 61.235 62.100 -0.503 0.000 0.996 137 T CB 1.937 70.268 68.868 -0.896 0.000 1.070 137 T HN 1.018 nan 8.240 nan 0.000 0.465 138 R N 1.538 121.977 120.500 -0.102 0.000 2.670 138 R HA 0.719 5.060 4.340 0.001 0.000 0.289 138 R C -1.055 175.352 176.300 0.179 0.000 0.965 138 R CA -0.899 55.261 56.100 0.100 0.000 0.899 138 R CB 1.625 32.058 30.300 0.222 0.000 1.173 138 R HN 0.634 nan 8.270 nan 0.000 0.456 139 R N 1.992 122.611 120.500 0.198 0.000 2.561 139 R HA 0.560 4.900 4.340 0.001 0.000 0.297 139 R C -1.378 174.969 176.300 0.078 0.000 0.969 139 R CA -0.540 55.645 56.100 0.142 0.000 0.879 139 R CB 2.110 32.482 30.300 0.119 0.000 1.178 139 R HN 0.817 nan 8.270 nan 0.000 0.445 140 G N -0.000 108.842 108.800 0.071 0.000 2.672 140 G HA2 0.216 4.177 3.960 0.001 0.000 0.292 140 G HA3 0.216 4.177 3.960 0.001 0.000 0.292 140 G C 0.252 175.159 174.900 0.013 0.000 1.375 140 G CA -0.382 44.735 45.100 0.029 0.000 0.890 140 G HN 0.607 nan 8.290 nan 0.000 0.476 141 S N -0.776 114.911 115.700 -0.021 0.000 2.481 141 S HA -0.044 4.427 4.470 0.001 0.000 0.231 141 S C 1.710 176.310 174.600 0.001 0.000 0.996 141 S CA 1.922 60.107 58.200 -0.025 0.000 0.942 141 S CB -0.045 63.111 63.200 -0.073 0.000 0.768 141 S HN 0.431 nan 8.310 nan 0.000 0.520 142 T N 1.990 116.550 114.554 0.009 0.000 2.925 142 T HA 0.133 4.484 4.350 0.001 0.000 0.245 142 T C 1.189 175.915 174.700 0.044 0.000 1.025 142 T CA 1.209 63.322 62.100 0.021 0.000 1.149 142 T CB -0.279 68.594 68.868 0.009 0.000 0.866 142 T HN 0.776 nan 8.240 nan 0.000 0.437 157 T N 1.734 116.311 114.554 0.039 0.000 2.767 157 T HA 0.690 5.040 4.350 0.001 0.000 0.284 157 T C -0.914 173.670 174.700 -0.195 0.000 0.973 157 T CA -0.119 61.990 62.100 0.015 0.000 0.996 157 T CB 0.578 69.446 68.868 0.001 0.000 0.927 157 T HN 0.434 nan 8.240 nan 0.000 0.456 158 H N 0.906 119.986 119.070 0.016 0.000 2.851 158 H HA 0.530 5.087 4.556 0.001 0.000 0.372 158 H C -0.570 174.736 175.328 -0.036 0.000 1.158 158 H CA -0.691 55.357 56.048 -0.000 0.000 1.159 158 H CB 2.292 32.065 29.762 0.018 0.000 1.757 158 H HN 0.487 nan 8.280 nan 0.000 0.546 159 S N 0.168 115.896 115.700 0.046 0.000 2.689 159 S HA 0.834 5.304 4.470 0.001 0.000 0.306 159 S C 0.303 174.895 174.600 -0.014 0.000 1.104 159 S CA -0.223 57.958 58.200 -0.032 0.000 0.973 159 S CB 2.403 65.560 63.200 -0.071 0.000 1.121 159 S HN 0.921 nan 8.310 nan 0.000 0.523 160 G N 0.620 109.388 108.800 -0.054 0.000 2.364 160 G HA2 0.547 4.508 3.960 0.001 0.000 0.286 160 G HA3 0.547 4.508 3.960 0.001 0.000 0.286 160 G C -1.435 173.426 174.900 -0.065 0.000 1.241 160 G CA -0.063 45.013 45.100 -0.041 0.000 0.887 160 G HN 1.141 nan 8.290 nan 0.000 0.484 161 S N -1.518 114.149 115.700 -0.055 0.000 2.595 161 S HA 0.719 5.189 4.470 0.001 0.000 0.281 161 S C -0.842 173.724 174.600 -0.057 0.000 1.117 161 S CA -0.680 57.485 58.200 -0.059 0.000 0.873 161 S CB 1.744 64.920 63.200 -0.041 0.000 1.108 161 S HN 1.122 nan 8.310 nan 0.000 0.477 162 V N 2.611 122.492 119.914 -0.056 0.000 2.508 162 V HA 0.318 4.438 4.120 0.001 0.000 0.281 162 V C 1.557 177.640 176.094 -0.018 0.000 1.041 162 V CA 0.506 62.784 62.300 -0.037 0.000 1.016 162 V CB 0.642 32.446 31.823 -0.032 0.000 0.984 162 V HN 1.197 nan 8.190 nan 0.000 0.478 163 T N 1.044 115.591 114.554 -0.012 0.000 2.990 163 T HA 0.630 4.981 4.350 0.001 0.000 0.250 163 T C 0.335 175.043 174.700 0.014 0.000 1.041 163 T CA 0.469 62.565 62.100 -0.005 0.000 1.010 163 T CB 0.531 69.388 68.868 -0.017 0.000 1.003 163 T HN 1.091 nan 8.240 nan 0.000 0.499 164 A N 0.386 123.225 122.820 0.031 0.000 2.597 164 A HA 0.693 5.013 4.320 0.001 0.000 0.292 164 A C -1.861 175.772 177.584 0.082 0.000 1.057 164 A CA -0.999 51.072 52.037 0.056 0.000 0.674 164 A CB 0.666 19.708 19.000 0.070 0.000 1.278 164 A HN 0.297 nan 8.150 nan 0.000 0.416 165 L N 0.832 122.104 121.223 0.082 0.000 2.301 165 L HA 0.582 4.922 4.340 0.001 0.000 0.264 165 L C 1.081 178.013 176.870 0.102 0.000 1.016 165 L CA -0.825 54.072 54.840 0.094 0.000 0.821 165 L CB 1.556 43.656 42.059 0.067 0.000 1.346 165 L HN 1.036 nan 8.230 nan 0.000 0.429 166 N N 0.718 119.484 118.700 0.110 0.000 2.727 166 N HA -0.184 4.556 4.740 0.001 0.000 0.249 166 N C -0.411 175.163 175.510 0.106 0.000 1.048 166 N CA 0.297 53.409 53.050 0.103 0.000 0.714 166 N CB -0.050 38.483 38.487 0.076 0.000 0.959 166 N HN 0.753 nan 8.380 nan 0.000 0.544 167 A N 0.318 123.216 122.820 0.130 0.000 2.316 167 A HA 0.508 4.829 4.320 0.001 0.000 0.284 167 A C 0.353 177.929 177.584 -0.014 0.000 1.115 167 A CA 0.172 52.269 52.037 0.100 0.000 0.812 167 A CB 0.877 20.019 19.000 0.237 0.000 1.064 167 A HN 0.296 nan 8.150 nan 0.000 0.489 168 T N 1.698 116.198 114.554 -0.090 0.000 2.767 168 T HA 0.510 4.861 4.350 0.001 0.000 0.284 168 T C -0.483 173.951 174.700 -0.443 0.000 0.973 168 T CA -0.189 61.778 62.100 -0.222 0.000 0.996 168 T CB 0.818 69.624 68.868 -0.104 0.000 0.927 168 T HN 0.447 nan 8.240 nan 0.000 0.456 169 V N 4.353 123.887 119.914 -0.634 0.000 2.409 169 V HA 0.462 4.582 4.120 0.001 0.000 0.291 169 V C -0.034 175.590 176.094 -0.784 0.000 1.020 169 V CA -1.109 60.679 62.300 -0.854 0.000 0.848 169 V CB 1.589 32.694 31.823 -1.197 0.000 0.990 169 V HN 0.738 nan 8.190 nan 0.000 0.430 170 N N 3.065 121.404 118.700 -0.600 0.000 2.485 170 N HA 0.295 5.036 4.740 0.001 0.000 0.243 170 N C -0.162 175.135 175.510 -0.355 0.000 0.987 170 N CA -0.379 52.419 53.050 -0.420 0.000 0.940 170 N CB 0.782 39.117 38.487 -0.253 0.000 1.122 170 N HN 0.557 nan 8.380 nan 0.000 0.509 171 Y N 2.203 122.426 120.300 -0.129 0.000 2.490 171 Y HA 0.294 4.845 4.550 0.002 0.000 0.281 171 Y C 1.681 177.551 175.900 -0.050 0.000 1.174 171 Y CA 0.450 58.508 58.100 -0.070 0.000 1.295 171 Y CB -0.333 38.120 38.460 -0.012 0.000 1.062 171 Y HN 0.700 nan 8.280 nan 0.000 0.522 172 G N -0.756 108.068 108.800 0.040 0.000 2.781 172 G HA2 0.166 4.126 3.960 0.001 0.000 0.683 172 G HA3 0.166 4.126 3.960 0.001 0.000 0.683 172 G C 0.643 175.559 174.900 0.027 0.000 1.390 172 G CA -0.369 44.742 45.100 0.019 0.000 0.850 172 G HN 0.999 nan 8.290 nan 0.000 0.557 173 G N -1.064 107.742 108.800 0.011 0.000 2.203 173 G HA2 0.345 4.305 3.960 0.001 0.000 0.263 173 G HA3 0.345 4.305 3.960 0.001 0.000 0.263 173 G C 1.973 176.873 174.900 -0.001 0.000 1.012 173 G CA 1.104 46.210 45.100 0.011 0.000 0.749 173 G HN 3.169 nan 8.290 nan 0.000 0.512 174 G N -1.267 107.521 108.800 -0.020 0.000 2.175 174 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 174 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 174 G C 0.044 174.896 174.900 -0.080 0.000 0.982 174 G CA 0.521 45.598 45.100 -0.039 0.000 0.641 174 G HN 0.831 nan 8.290 nan 0.000 0.527 175 D N 1.332 121.692 120.400 -0.067 0.000 2.517 175 D HA 0.443 5.084 4.640 0.001 0.000 0.220 175 D C 0.289 176.491 176.300 -0.164 0.000 1.158 175 D CA 0.184 54.101 54.000 -0.139 0.000 0.992 175 D CB 1.136 41.953 40.800 0.029 0.000 1.058 175 D HN 0.205 nan 8.370 nan 0.000 0.516 176 V N 1.854 121.603 119.914 -0.275 0.000 2.435 176 V HA 0.401 4.522 4.120 0.001 0.000 0.290 176 V C 0.457 176.200 176.094 -0.585 0.000 1.030 176 V CA -0.936 61.099 62.300 -0.443 0.000 0.881 176 V CB 1.935 33.480 31.823 -0.465 0.000 0.983 176 V HN 0.259 nan 8.190 nan 0.000 0.445 177 V N 2.603 122.145 119.914 -0.620 0.000 2.628 177 V HA 0.755 4.876 4.120 0.001 0.000 0.306 177 V C -1.298 174.444 176.094 -0.587 0.000 1.045 177 V CA -0.679 61.362 62.300 -0.432 0.000 0.905 177 V CB 1.570 33.346 31.823 -0.078 0.000 0.997 177 V HN 0.667 nan 8.190 nan 0.000 0.436 178 Y N 1.502 121.770 120.300 -0.054 0.000 2.598 178 Y HA 0.780 5.330 4.550 0.001 0.000 0.340 178 Y C 1.252 177.160 175.900 0.013 0.000 1.038 178 Y CA -0.105 57.972 58.100 -0.039 0.000 1.100 178 Y CB 2.016 40.454 38.460 -0.036 0.000 1.281 178 Y HN 1.180 nan 8.280 nan 0.000 0.488 179 G N 1.229 110.146 108.800 0.195 0.000 2.198 179 G HA2 -0.230 3.731 3.960 0.001 0.000 0.260 179 G HA3 -0.230 3.731 3.960 0.001 0.000 0.260 179 G C -0.284 174.708 174.900 0.155 0.000 1.025 179 G CA -0.279 44.911 45.100 0.150 0.000 0.769 179 G HN 0.260 nan 8.290 nan 0.000 0.507 180 M N -0.250 119.441 119.600 0.152 0.000 2.255 180 M HA 0.458 4.939 4.480 0.001 0.000 0.336 180 M C 1.041 177.505 176.300 0.273 0.000 1.135 180 M CA -0.897 54.535 55.300 0.220 0.000 1.145 180 M CB 0.686 33.407 32.600 0.202 0.000 1.473 180 M HN 0.100 nan 8.290 nan 0.000 0.462 181 I N 2.043 122.803 120.570 0.315 0.000 2.352 181 I HA 0.277 4.447 4.170 0.001 0.000 0.290 181 I C 0.632 176.942 176.117 0.322 0.000 1.036 181 I CA -0.291 61.173 61.300 0.274 0.000 1.336 181 I CB 0.558 38.703 38.000 0.242 0.000 1.407 181 I HN 0.551 nan 8.210 nan 0.000 0.497 182 R N 5.102 125.718 120.500 0.192 0.000 2.368 182 R HA 0.596 4.937 4.340 0.001 0.000 0.302 182 R C -0.461 175.816 176.300 -0.039 0.000 1.002 182 R CA -0.208 55.872 56.100 -0.035 0.000 0.929 182 R CB 1.374 31.665 30.300 -0.016 0.000 1.073 182 R HN 0.839 nan 8.270 nan 0.000 0.464 183 T N 0.166 114.662 114.554 -0.097 0.000 2.812 183 T HA 0.399 4.750 4.350 0.001 0.000 0.294 183 T C -0.706 173.956 174.700 -0.063 0.000 1.159 183 T CA -1.096 60.987 62.100 -0.028 0.000 1.008 183 T CB 1.414 70.319 68.868 0.061 0.000 1.289 183 T HN 0.692 nan 8.240 nan 0.000 0.514 191 c N 2.178 120.773 118.600 -0.008 0.000 2.517 191 c HA 0.800 5.371 4.570 0.001 0.000 0.357 191 c C -2.359 171.683 174.090 -0.080 0.000 1.485 191 c CA -1.838 54.446 56.329 -0.074 0.000 2.148 191 c CB 0.308 42.725 42.510 -0.156 0.000 2.019 191 c HN 0.673 nan 8.230 nan 0.000 0.576 192 P HA 0.408 nan 4.420 nan 0.000 0.276 192 P C 0.823 178.118 177.300 -0.008 0.000 1.243 192 P CA 2.098 65.189 63.100 -0.016 0.000 0.768 192 P CB 0.608 32.300 31.700 -0.013 0.000 0.856 193 G N 3.376 112.173 108.800 -0.006 0.000 2.278 193 G HA2 -0.198 3.762 3.960 0.001 0.000 0.210 193 G HA3 -0.198 3.762 3.960 0.001 0.000 0.210 193 G C 0.867 175.752 174.900 -0.024 0.000 1.000 193 G CA -0.151 44.939 45.100 -0.016 0.000 0.635 193 G HN 0.435 nan 8.290 nan 0.000 0.495 194 D N 1.208 121.600 120.400 -0.013 0.000 2.323 194 D HA 0.206 4.847 4.640 0.001 0.000 0.209 194 D C 1.461 177.756 176.300 -0.009 0.000 0.973 194 D CA 0.782 54.776 54.000 -0.009 0.000 0.874 194 D CB 0.024 40.824 40.800 -0.000 0.000 0.930 194 D HN 0.342 nan 8.370 nan 0.000 0.521 195 S N -0.611 115.091 115.700 0.003 0.000 2.573 195 S HA 0.230 4.700 4.470 0.001 0.000 0.297 195 S C 1.567 176.135 174.600 -0.052 0.000 1.280 195 S CA 0.951 59.163 58.200 0.021 0.000 1.061 195 S CB 0.595 63.875 63.200 0.133 0.000 0.812 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.548 111.320 108.800 -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 0.470 175.348 174.900 -0.037 0.000 0.987 196 G CA 0.110 45.177 45.100 -0.055 0.000 0.625 196 G HN 1.163 nan 8.290 nan 0.000 0.532 197 G N 0.991 109.776 108.800 -0.025 0.000 2.594 197 G HA2 0.521 4.481 3.960 0.001 0.000 0.243 197 G HA3 0.521 4.481 3.960 0.001 0.000 0.243 197 G C -1.596 173.292 174.900 -0.020 0.000 1.229 197 G CA -0.036 45.033 45.100 -0.052 0.000 0.843 197 G HN 0.373 nan 8.290 nan 0.000 0.578 198 P HA 0.242 nan 4.420 nan 0.000 0.278 198 P C -0.878 176.508 177.300 0.144 0.000 1.238 198 P CA -0.486 62.454 63.100 -0.267 0.000 0.794 198 P CB 1.742 32.916 31.700 -0.876 0.000 0.955 199 L N 5.121 126.495 121.223 0.251 0.000 2.325 199 L HA 0.503 4.844 4.340 0.001 0.000 0.281 199 L C -0.887 176.144 176.870 0.269 0.000 1.004 199 L CA -0.735 54.139 54.840 0.057 0.000 0.823 199 L CB 0.606 42.413 42.059 -0.419 0.000 1.236 199 L HN 0.368 nan 8.230 nan 0.000 0.415 200 Y N 1.731 122.057 120.300 0.043 0.000 2.665 200 Y HA 0.838 5.388 4.550 0.001 0.000 0.336 200 Y C -0.766 175.138 175.900 0.005 0.000 1.085 200 Y CA -1.535 56.617 58.100 0.086 0.000 1.096 200 Y CB 1.681 40.240 38.460 0.165 0.000 1.301 200 Y HN 0.421 nan 8.280 nan 0.000 0.493 201 S N 1.494 117.259 115.700 0.109 0.000 2.620 201 S HA 0.609 5.080 4.470 0.001 0.000 0.244 201 S C -0.222 174.431 174.600 0.090 0.000 1.192 201 S CA 0.166 58.356 58.200 -0.017 0.000 1.148 201 S CB -0.451 62.729 63.200 -0.034 0.000 1.106 201 S HN 2.027 nan 8.310 nan 0.000 0.474 208 R N 1.509 122.060 120.500 0.086 0.000 2.294 208 R HA 0.810 5.150 4.340 0.001 0.000 0.319 208 R C 0.015 176.352 176.300 0.061 0.000 0.984 208 R CA -0.349 55.772 56.100 0.036 0.000 0.861 208 R CB 1.554 31.867 30.300 0.020 0.000 1.104 208 R HN 0.415 nan 8.270 nan 0.000 0.451 209 A N 4.204 126.970 122.820 -0.091 0.000 2.362 209 A HA 0.256 4.576 4.320 0.001 0.000 0.276 209 A C 0.759 178.274 177.584 -0.114 0.000 1.153 209 A CA -0.335 51.559 52.037 -0.240 0.000 0.813 209 A CB 0.211 18.597 19.000 -1.024 0.000 1.081 209 A HN 0.706 nan 8.150 nan 0.000 0.507 210 I N 1.323 121.929 120.570 0.060 0.000 3.673 210 I HA 0.273 4.443 4.170 0.001 0.000 0.281 210 I C 1.172 177.351 176.117 0.104 0.000 1.182 210 I CA 1.239 62.565 61.300 0.044 0.000 1.391 210 I CB -0.693 37.315 38.000 0.014 0.000 1.383 210 I HN 0.707 nan 8.210 nan 0.000 0.456 211 G N 1.281 110.225 108.800 0.240 0.000 2.606 211 G HA2 0.659 4.619 3.960 0.001 0.000 0.300 211 G HA3 0.659 4.619 3.960 0.001 0.000 0.300 211 G C -1.850 173.334 174.900 0.474 0.000 1.360 211 G CA -0.491 44.800 45.100 0.318 0.000 0.783 211 G HN -0.038 nan 8.290 nan 0.000 0.484 212 L N 0.565 122.070 121.223 0.471 0.000 2.365 212 L HA 0.471 4.811 4.340 0.001 0.000 0.273 212 L C 0.184 177.289 176.870 0.393 0.000 1.000 212 L CA -0.848 54.227 54.840 0.391 0.000 0.819 212 L CB 2.357 44.591 42.059 0.291 0.000 1.284 212 L HN 0.462 nan 8.230 nan 0.000 0.418 213 T N 0.576 115.291 114.554 0.270 0.000 2.867 213 T HA 0.016 4.367 4.350 0.001 0.000 0.297 213 T C 0.814 175.498 174.700 -0.028 0.000 0.989 213 T CA 0.228 62.285 62.100 -0.072 0.000 1.159 213 T CB 1.290 70.142 68.868 -0.026 0.000 0.928 213 T HN 0.764 nan 8.240 nan 0.000 0.538 214 S N 2.158 117.808 115.700 -0.083 0.000 2.620 214 S HA 0.599 5.069 4.470 0.001 0.000 0.234 214 S C 0.865 175.508 174.600 0.072 0.000 1.064 214 S CA 0.678 58.964 58.200 0.143 0.000 0.920 214 S CB 0.038 63.394 63.200 0.261 0.000 0.826 214 S HN 1.098 nan 8.310 nan 0.000 0.557 215 G N -1.420 107.425 108.800 0.074 0.000 2.317 215 G HA2 0.506 4.466 3.960 0.001 0.000 0.293 215 G HA3 0.506 4.466 3.960 0.001 0.000 0.293 215 G C -0.202 174.847 174.900 0.248 0.000 1.287 215 G CA -0.002 45.157 45.100 0.099 0.000 0.850 215 G HN 1.269 nan 8.290 nan 0.000 0.515 216 G N -1.381 107.578 108.800 0.266 0.000 2.455 216 G HA2 0.750 4.710 3.960 0.001 0.000 0.223 216 G HA3 0.750 4.710 3.960 0.001 0.000 0.223 216 G C -0.316 174.685 174.900 0.170 0.000 1.226 216 G CA 1.042 46.324 45.100 0.303 0.000 0.948 216 G HN 2.292 nan 8.290 nan 0.000 0.478 217 S N -1.393 114.369 115.700 0.104 0.000 2.697 217 S HA 0.958 5.428 4.470 0.001 0.000 0.289 217 S C 0.597 175.210 174.600 0.021 0.000 1.149 217 S CA 0.503 58.740 58.200 0.062 0.000 0.850 217 S CB 1.427 64.670 63.200 0.071 0.000 1.151 217 S HN 2.887 nan 8.310 nan 0.000 0.491 218 G N 1.056 109.863 108.800 0.013 0.000 2.642 218 G HA2 0.106 4.067 3.960 0.001 0.000 0.231 218 G HA3 0.106 4.067 3.960 0.001 0.000 0.231 218 G C -0.726 174.165 174.900 -0.015 0.000 1.338 218 G CA 0.225 45.324 45.100 -0.002 0.000 0.883 218 G HN 2.063 nan 8.290 nan 0.000 0.570 219 N N -3.713 114.971 118.700 -0.026 0.000 3.106 219 N HA 0.484 5.225 4.740 0.001 0.000 0.253 219 N C 0.558 176.031 175.510 -0.062 0.000 1.506 219 N CA 0.065 53.089 53.050 -0.043 0.000 0.876 219 N CB 0.665 39.134 38.487 -0.029 0.000 1.452 219 N HN 0.801 nan 8.380 nan 0.000 0.542 220 c N -0.970 117.573 118.600 -0.095 0.000 2.456 220 c HA 0.117 4.688 4.570 0.001 0.000 0.279 220 c C 2.559 176.630 174.090 -0.032 0.000 1.427 220 c CA 1.069 57.323 56.329 -0.124 0.000 1.778 220 c CB -1.329 41.023 42.510 -0.263 0.000 1.842 220 c HN 0.805 nan 8.230 nan 0.000 0.531 221 S N 0.652 116.343 115.700 -0.015 0.000 2.371 221 S HA -0.071 4.399 4.470 0.001 0.000 0.221 221 S C 1.959 176.562 174.600 0.005 0.000 1.036 221 S CA 1.763 59.967 58.200 0.006 0.000 0.965 221 S CB -0.104 63.100 63.200 0.006 0.000 0.845 221 S HN 0.609 nan 8.310 nan 0.000 0.475 222 S N 0.363 116.062 115.700 -0.002 0.000 2.528 222 S HA 0.481 4.951 4.470 0.001 0.000 0.219 222 S C 0.789 175.388 174.600 -0.002 0.000 0.985 222 S CA 0.370 58.569 58.200 -0.000 0.000 0.914 222 S CB 0.179 63.379 63.200 -0.001 0.000 0.776 222 S HN 1.021 nan 8.310 nan 0.000 0.526 223 G N -0.206 108.588 108.800 -0.009 0.000 2.675 223 G HA2 0.373 4.334 3.960 0.001 0.000 0.686 223 G HA3 0.373 4.334 3.960 0.001 0.000 0.686 223 G C -0.398 174.491 174.900 -0.019 0.000 1.215 223 G CA -0.725 44.368 45.100 -0.012 0.000 0.777 223 G HN 0.760 nan 8.290 nan 0.000 0.638 224 G N -1.243 107.542 108.800 -0.025 0.000 2.682 224 G HA2 0.910 4.871 3.960 0.001 0.000 0.303 224 G HA3 0.910 4.871 3.960 0.001 0.000 0.303 224 G C -0.966 173.908 174.900 -0.044 0.000 1.341 224 G CA 0.541 45.624 45.100 -0.028 0.000 0.784 224 G HN 1.315 nan 8.290 nan 0.000 0.497 225 T N 0.857 115.373 114.554 -0.064 0.000 2.840 225 T HA 0.677 5.027 4.350 0.001 0.000 0.287 225 T C -0.690 173.885 174.700 -0.208 0.000 0.991 225 T CA -0.215 61.794 62.100 -0.152 0.000 0.964 225 T CB 1.578 70.343 68.868 -0.172 0.000 0.954 225 T HN 0.525 nan 8.240 nan 0.000 0.438 226 T N 3.314 117.723 114.554 -0.242 0.000 2.841 226 T HA 0.652 5.003 4.350 0.001 0.000 0.283 226 T C -0.852 173.619 174.700 -0.381 0.000 1.000 226 T CA -0.503 61.450 62.100 -0.246 0.000 0.977 226 T CB 0.687 69.457 68.868 -0.162 0.000 0.979 226 T HN 0.317 nan 8.240 nan 0.000 0.446 227 F N 1.991 121.844 119.950 -0.161 0.000 2.450 227 F HA 0.725 5.253 4.527 0.001 0.000 0.332 227 F C -0.359 175.279 175.800 -0.269 0.000 1.093 227 F CA -0.999 56.977 58.000 -0.040 0.000 1.003 227 F CB 1.083 40.085 39.000 0.004 0.000 1.151 227 F HN 0.429 nan 8.300 nan 0.000 0.474 228 F N 0.412 120.530 119.950 0.281 0.000 2.563 228 F HA 0.422 4.950 4.527 0.001 0.000 0.316 228 F C -0.282 175.655 175.800 0.228 0.000 1.076 228 F CA -1.166 56.969 58.000 0.225 0.000 0.921 228 F CB 1.806 40.903 39.000 0.162 0.000 1.209 228 F HN 0.273 nan 8.300 nan 0.000 0.462 229 Q N 4.122 124.157 119.800 0.392 0.000 2.279 229 Q HA 0.425 4.766 4.340 0.001 0.000 0.256 229 Q C -2.775 173.404 176.000 0.298 0.000 0.937 229 Q CA -2.006 53.994 55.803 0.329 0.000 0.933 229 Q CB 1.367 30.310 28.738 0.342 0.000 1.189 229 Q HN 0.134 nan 8.270 nan 0.000 0.417 230 P HA -0.078 nan 4.420 nan 0.000 0.267 230 P C 0.107 177.472 177.300 0.109 0.000 1.209 230 P CA 0.044 63.236 63.100 0.153 0.000 0.763 230 P CB 1.032 32.799 31.700 0.112 0.000 0.816 231 V N 3.782 123.745 119.914 0.082 0.000 2.667 231 V HA -0.189 3.931 4.120 0.001 0.000 0.252 231 V C 2.021 178.067 176.094 -0.080 0.000 1.065 231 V CA 2.777 65.087 62.300 0.017 0.000 1.083 231 V CB -1.255 30.560 31.823 -0.012 0.000 0.692 231 V HN 0.688 nan 8.190 nan 0.000 0.468 232 T N -2.363 112.152 114.554 -0.065 0.000 2.759 232 T HA -0.257 4.093 4.350 0.001 0.000 0.269 232 T C 1.650 176.277 174.700 -0.122 0.000 1.042 232 T CA 1.836 63.883 62.100 -0.088 0.000 1.140 232 T CB -0.513 68.322 68.868 -0.055 0.000 0.864 232 T HN 0.635 nan 8.240 nan 0.000 0.455 233 E N 1.793 121.926 120.200 -0.112 0.000 2.110 233 E HA 0.073 4.423 4.350 0.001 0.000 0.193 233 E C 2.046 178.391 176.600 -0.424 0.000 0.988 233 E CA 0.810 57.115 56.400 -0.159 0.000 0.804 233 E CB -0.284 29.400 29.700 -0.027 0.000 0.745 233 E HN 0.674 nan 8.360 nan 0.000 0.458 234 A N 1.091 123.562 122.820 -0.581 0.000 2.223 234 A HA 0.074 4.395 4.320 0.001 0.000 0.222 234 A C 1.685 178.941 177.584 -0.547 0.000 1.317 234 A CA 0.056 51.494 52.037 -0.998 0.000 0.985 234 A CB -0.712 17.858 19.000 -0.718 0.000 0.858 234 A HN 0.119 nan 8.150 nan 0.000 0.496 235 V N -1.110 118.687 119.914 -0.194 0.000 2.210 235 V HA -0.521 3.599 4.120 0.001 0.000 0.167 235 V C 2.774 178.756 176.094 -0.186 0.000 1.526 235 V CA 2.820 65.029 62.300 -0.152 0.000 1.731 235 V CB -1.669 30.080 31.823 -0.124 0.000 1.205 235 V HN 0.833 nan 8.190 nan 0.000 0.577 236 A N -2.046 120.577 122.820 -0.328 0.000 1.908 236 A HA -0.220 4.101 4.320 0.001 0.000 0.218 236 A C 1.696 179.098 177.584 -0.304 0.000 1.181 236 A CA 2.520 54.331 52.037 -0.377 0.000 0.627 236 A CB -0.505 18.137 19.000 -0.596 0.000 0.818 236 A HN 0.759 nan 8.150 nan 0.000 0.445 237 Y N -1.070 119.147 120.300 -0.138 0.000 2.457 237 Y HA 0.386 4.937 4.550 0.002 0.000 0.263 237 Y C 1.756 177.561 175.900 -0.159 0.000 1.164 237 Y CA -0.514 57.488 58.100 -0.162 0.000 1.274 237 Y CB -0.569 37.742 38.460 -0.247 0.000 1.097 237 Y HN 0.419 nan 8.280 nan 0.000 0.523 238 G N 1.131 109.930 108.800 -0.002 0.000 2.273 238 G HA2 -0.183 3.777 3.960 0.001 0.000 0.280 238 G HA3 -0.183 3.777 3.960 0.001 0.000 0.280 238 G C 0.004 174.894 174.900 -0.017 0.000 1.047 238 G CA 0.396 45.487 45.100 -0.015 0.000 0.869 238 G HN 0.449 nan 8.290 nan 0.000 0.502 239 V N -3.113 116.789 119.914 -0.021 0.000 3.103 239 V HA 1.022 5.142 4.120 0.001 0.000 0.318 239 V C 0.191 176.292 176.094 0.011 0.000 1.114 239 V CA -0.156 62.142 62.300 -0.003 0.000 1.020 239 V CB 2.074 33.883 31.823 -0.024 0.000 1.085 239 V HN 1.600 nan 8.190 nan 0.000 0.446 240 S N 0.254 115.985 115.700 0.052 0.000 2.564 240 S HA 0.800 5.270 4.470 0.001 0.000 0.274 240 S C -0.389 174.280 174.600 0.116 0.000 1.124 240 S CA -0.227 58.002 58.200 0.047 0.000 0.869 240 S CB 1.252 64.473 63.200 0.036 0.000 1.105 240 S HN 2.187 nan 8.310 nan 0.000 0.472 241 V N 0.377 120.318 119.914 0.045 0.000 3.185 241 V HA 0.790 4.911 4.120 0.001 0.000 0.305 241 V C -0.378 175.805 176.094 0.148 0.000 1.090 241 V CA -0.295 62.024 62.300 0.032 0.000 1.107 241 V CB -0.333 31.412 31.823 -0.130 0.000 1.061 241 V HN 1.317 nan 8.190 nan 0.000 0.480 242 Y N 0.000 120.338 120.300 0.063 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 242 Y CA 0.000 58.140 58.100 0.066 0.000 1.940 242 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758