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 3odq_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.306 62.300 0.011 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 L N 4.020 125.263 121.223 0.032 0.000 2.367 2 L HA 0.564 4.904 4.340 0.000 0.000 0.275 2 L C 0.998 177.882 176.870 0.023 0.000 1.129 2 L CA 0.886 55.749 54.840 0.039 0.000 0.839 2 L CB 1.564 43.662 42.059 0.065 0.000 1.133 2 L HN 0.918 nan 8.230 nan 0.000 0.453 3 S N 3.874 119.584 115.700 0.017 0.000 2.645 3 S HA 0.423 4.894 4.470 0.000 0.000 0.266 3 S C -1.751 172.853 174.600 0.006 0.000 1.258 3 S CA -1.059 57.147 58.200 0.009 0.000 0.990 3 S CB 1.058 64.261 63.200 0.006 0.000 0.967 3 S HN 0.460 nan 8.310 nan 0.000 0.556 4 P HA -0.077 nan 4.420 nan 0.000 0.216 4 P C 1.594 178.893 177.300 -0.002 0.000 1.153 4 P CA 2.132 65.233 63.100 0.001 0.000 0.858 4 P CB -0.270 31.431 31.700 0.002 0.000 0.789 5 A N 0.079 122.898 122.820 -0.001 0.000 1.859 5 A HA -0.272 4.048 4.320 0.000 0.000 0.217 5 A C 2.091 179.671 177.584 -0.006 0.000 1.198 5 A CA 2.289 54.324 52.037 -0.003 0.000 0.629 5 A CB -1.560 17.438 19.000 -0.003 0.000 0.830 5 A HN 0.131 nan 8.150 nan 0.000 0.446 6 D N -0.142 120.257 120.400 -0.002 0.000 2.106 6 D HA -0.188 4.452 4.640 0.000 0.000 0.191 6 D C 1.913 178.193 176.300 -0.033 0.000 0.997 6 D CA 1.758 55.756 54.000 -0.004 0.000 0.834 6 D CB -0.364 40.446 40.800 0.017 0.000 0.956 6 D HN 0.523 nan 8.370 nan 0.000 0.448 7 K N 0.192 120.575 120.400 -0.030 0.000 2.074 7 K HA -0.128 4.192 4.320 0.000 0.000 0.209 7 K C 2.273 178.839 176.600 -0.056 0.000 1.048 7 K CA 1.415 57.669 56.287 -0.054 0.000 0.926 7 K CB -0.343 32.144 32.500 -0.022 0.000 0.713 7 K HN 0.100 nan 8.250 nan 0.000 0.444 8 T N 1.440 115.977 114.554 -0.028 0.000 2.777 8 T HA -0.076 4.274 4.350 0.000 0.000 0.266 8 T C 1.602 176.292 174.700 -0.016 0.000 1.040 8 T CA 1.164 63.254 62.100 -0.017 0.000 1.141 8 T CB -0.192 68.673 68.868 -0.005 0.000 0.868 8 T HN 0.229 nan 8.240 nan 0.000 0.444 9 N N 1.022 119.710 118.700 -0.019 0.000 2.106 9 N HA -0.054 4.686 4.740 0.000 0.000 0.188 9 N C 2.074 177.574 175.510 -0.017 0.000 1.029 9 N CA 0.869 53.916 53.050 -0.005 0.000 0.848 9 N CB -0.684 37.805 38.487 0.002 0.000 1.007 9 N HN 0.204 nan 8.380 nan 0.000 0.423 10 V N 2.466 122.327 119.914 -0.089 0.000 2.255 10 V HA -0.236 3.884 4.120 0.000 0.000 0.247 10 V C 2.326 178.346 176.094 -0.123 0.000 1.051 10 V CA 1.582 63.762 62.300 -0.200 0.000 1.018 10 V CB -0.458 31.058 31.823 -0.513 0.000 0.641 10 V HN 0.312 nan 8.190 nan 0.000 0.445 11 K N 0.440 120.780 120.400 -0.100 0.000 2.020 11 K HA -0.209 4.111 4.320 0.000 0.000 0.212 11 K C 2.334 178.981 176.600 0.078 0.000 1.050 11 K CA 1.736 58.025 56.287 0.004 0.000 0.929 11 K CB -0.578 31.918 32.500 -0.007 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.443 12 A N 1.532 124.381 122.820 0.048 0.000 1.933 12 A HA -0.115 4.205 4.320 0.000 0.000 0.218 12 A C 2.390 180.029 177.584 0.092 0.000 1.175 12 A CA 1.914 53.986 52.037 0.058 0.000 0.628 12 A CB -0.593 18.431 19.000 0.040 0.000 0.814 12 A HN 0.371 nan 8.150 nan 0.000 0.444 13 A N -1.605 121.284 122.820 0.114 0.000 1.872 13 A HA -0.132 4.188 4.320 0.000 0.000 0.214 13 A C 2.155 179.891 177.584 0.254 0.000 1.187 13 A CA 1.147 53.282 52.037 0.164 0.000 0.614 13 A CB -0.921 18.177 19.000 0.163 0.000 0.826 13 A HN 0.820 nan 8.150 nan 0.000 0.442 14 W N 0.686 121.984 121.300 -0.004 0.000 2.358 14 W HA -0.149 4.511 4.660 0.000 0.000 0.303 14 W C 2.040 178.573 176.519 0.023 0.000 1.208 14 W CA 1.001 58.352 57.345 0.010 0.000 1.274 14 W CB -0.169 29.265 29.460 -0.043 0.000 1.138 14 W HN 0.409 nan 8.180 nan 0.000 0.515 15 G N 0.387 109.251 108.800 0.106 0.000 2.564 15 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 15 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 15 G C 1.284 176.166 174.900 -0.030 0.000 1.124 15 G CA 0.440 45.527 45.100 -0.021 0.000 0.764 15 G HN 0.050 nan 8.290 nan 0.000 0.550 16 K N 0.156 120.570 120.400 0.025 0.000 2.397 16 K HA 0.282 4.602 4.320 0.000 0.000 0.202 16 K C 1.663 178.306 176.600 0.072 0.000 1.022 16 K CA -0.045 56.272 56.287 0.051 0.000 1.141 16 K CB 0.943 33.499 32.500 0.095 0.000 0.857 16 K HN 0.288 nan 8.250 nan 0.000 0.514 17 V N -0.437 119.456 119.914 -0.034 0.000 2.672 17 V HA 0.050 4.170 4.120 0.000 0.000 0.242 17 V C 1.645 177.572 176.094 -0.279 0.000 1.059 17 V CA 1.135 63.387 62.300 -0.081 0.000 1.081 17 V CB -0.465 31.178 31.823 -0.299 0.000 0.752 17 V HN 0.495 nan 8.190 nan 0.000 0.472 18 G N 1.230 109.834 108.800 -0.326 0.000 2.684 18 G HA2 -0.406 3.554 3.960 0.000 0.000 0.332 18 G HA3 -0.406 3.554 3.960 0.000 0.000 0.332 18 G C 1.306 175.971 174.900 -0.391 0.000 1.306 18 G CA 1.213 46.118 45.100 -0.325 0.000 1.002 18 G HN 1.053 nan 8.290 nan 0.000 0.545 19 A N -1.366 121.193 122.820 -0.435 0.000 2.125 19 A HA 0.011 4.331 4.320 0.000 0.000 0.219 19 A C 1.819 179.090 177.584 -0.522 0.000 1.156 19 A CA 2.180 53.944 52.037 -0.455 0.000 0.671 19 A CB -0.522 18.193 19.000 -0.475 0.000 0.794 19 A HN 0.725 nan 8.150 nan 0.000 0.459 20 H N -0.786 117.995 119.070 -0.482 0.000 2.539 20 H HA 0.336 4.893 4.556 0.000 0.000 0.267 20 H C 2.207 177.053 175.328 -0.804 0.000 0.982 20 H CA 0.453 56.045 56.048 -0.759 0.000 1.146 20 H CB -0.412 28.595 29.762 -1.260 0.000 1.382 20 H HN 0.541 nan 8.280 nan 0.000 0.577 21 A N 1.053 123.588 122.820 -0.476 0.000 1.869 21 A HA -0.206 4.114 4.320 0.000 0.000 0.218 21 A C 2.789 180.260 177.584 -0.187 0.000 1.203 21 A CA 2.058 53.860 52.037 -0.393 0.000 0.638 21 A CB -1.228 17.537 19.000 -0.392 0.000 0.831 21 A HN 0.469 nan 8.150 nan 0.000 0.450 22 G N -0.960 107.748 108.800 -0.154 0.000 2.421 22 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 22 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 22 G C 1.505 176.377 174.900 -0.048 0.000 1.171 22 G CA 1.149 46.209 45.100 -0.068 0.000 0.775 22 G HN 0.707 nan 8.290 nan 0.000 0.543 23 E N -0.379 119.761 120.200 -0.100 0.000 2.085 23 E HA -0.181 4.169 4.350 0.000 0.000 0.194 23 E C 2.093 178.712 176.600 0.031 0.000 0.994 23 E CA 0.910 57.277 56.400 -0.056 0.000 0.801 23 E CB -0.344 29.296 29.700 -0.100 0.000 0.743 23 E HN 0.716 nan 8.360 nan 0.000 0.453 24 Y N -0.039 120.198 120.300 -0.105 0.000 2.181 24 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 24 Y C 2.607 178.492 175.900 -0.024 0.000 1.146 24 Y CA 0.283 58.310 58.100 -0.120 0.000 1.164 24 Y CB -0.389 37.991 38.460 -0.133 0.000 0.982 24 Y HN 0.243 nan 8.280 nan 0.000 0.515 25 G N 0.225 109.128 108.800 0.172 0.000 2.491 25 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 25 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 25 G C 1.854 176.797 174.900 0.073 0.000 1.180 25 G CA 1.235 46.410 45.100 0.124 0.000 0.774 25 G HN 0.466 nan 8.290 nan 0.000 0.562 26 A N 0.610 123.469 122.820 0.065 0.000 1.892 26 A HA -0.125 4.195 4.320 0.000 0.000 0.218 26 A C 2.197 179.811 177.584 0.051 0.000 1.188 26 A CA 2.177 54.248 52.037 0.058 0.000 0.631 26 A CB -0.583 18.445 19.000 0.046 0.000 0.822 26 A HN 0.514 nan 8.150 nan 0.000 0.447 27 E N -0.327 119.913 120.200 0.067 0.000 2.153 27 E HA -0.120 4.231 4.350 0.000 0.000 0.194 27 E C 2.035 178.637 176.600 0.004 0.000 0.988 27 E CA 0.921 57.358 56.400 0.061 0.000 0.811 27 E CB -0.213 29.551 29.700 0.106 0.000 0.746 27 E HN 0.573 nan 8.360 nan 0.000 0.466 28 A N 0.727 123.542 122.820 -0.008 0.000 1.929 28 A HA -0.068 4.252 4.320 0.000 0.000 0.216 28 A C 2.123 179.623 177.584 -0.140 0.000 1.176 28 A CA 0.620 52.618 52.037 -0.066 0.000 0.628 28 A CB -0.394 18.584 19.000 -0.036 0.000 0.816 28 A HN 0.256 nan 8.150 nan 0.000 0.444 29 L N -0.799 120.341 121.223 -0.139 0.000 1.994 29 L HA -0.201 4.139 4.340 0.000 0.000 0.208 29 L C 2.661 179.296 176.870 -0.392 0.000 1.071 29 L CA 1.875 56.513 54.840 -0.337 0.000 0.745 29 L CB -0.548 41.420 42.059 -0.151 0.000 0.892 29 L HN 0.559 nan 8.230 nan 0.000 0.431 30 E N 0.450 120.601 120.200 -0.081 0.000 2.097 30 E HA -0.264 4.086 4.350 0.000 0.000 0.196 30 E C 2.339 178.917 176.600 -0.036 0.000 1.000 30 E CA 1.353 57.780 56.400 0.045 0.000 0.804 30 E CB 0.089 29.841 29.700 0.088 0.000 0.740 30 E HN 0.372 nan 8.360 nan 0.000 0.454 31 R N -0.108 120.326 120.500 -0.110 0.000 2.092 31 R HA -0.105 4.235 4.340 0.000 0.000 0.231 31 R C 2.521 178.666 176.300 -0.259 0.000 1.119 31 R CA 1.520 57.529 56.100 -0.152 0.000 0.970 31 R CB -0.306 29.901 30.300 -0.156 0.000 0.864 31 R HN 0.344 nan 8.270 nan 0.000 0.440 32 M N 0.114 119.519 119.600 -0.325 0.000 2.077 32 M HA -0.157 4.323 4.480 0.000 0.000 0.261 32 M C 1.378 177.542 176.300 -0.226 0.000 1.070 32 M CA 1.795 56.864 55.300 -0.385 0.000 1.125 32 M CB -0.050 32.309 32.600 -0.401 0.000 1.339 32 M HN 0.002 nan 8.290 nan 0.000 0.409 33 F N 0.901 120.827 119.950 -0.041 0.000 2.126 33 F HA -0.195 4.332 4.527 0.000 0.000 0.299 33 F C 2.197 177.994 175.800 -0.006 0.000 1.096 33 F CA 1.339 59.342 58.000 0.005 0.000 1.255 33 F CB -1.136 37.859 39.000 -0.009 0.000 0.997 33 F HN 0.171 nan 8.300 nan 0.000 0.479 34 L N -1.489 119.805 121.223 0.118 0.000 2.156 34 L HA -0.142 4.198 4.340 0.000 0.000 0.208 34 L C 2.290 179.151 176.870 -0.014 0.000 1.095 34 L CA 1.072 55.941 54.840 0.049 0.000 0.770 34 L CB -0.520 41.547 42.059 0.013 0.000 0.914 34 L HN 0.063 nan 8.230 nan 0.000 0.439 35 S N -1.073 114.530 115.700 -0.162 0.000 2.421 35 S HA 0.117 4.587 4.470 0.000 0.000 0.224 35 S C 0.626 175.240 174.600 0.024 0.000 1.035 35 S CA 0.384 58.440 58.200 -0.239 0.000 0.953 35 S CB 0.132 62.944 63.200 -0.647 0.000 0.810 35 S HN 0.209 nan 8.310 nan 0.000 0.497 36 F N 2.496 122.489 119.950 0.072 0.000 2.366 36 F HA 0.318 4.845 4.527 0.000 0.000 0.357 36 F C -1.725 174.157 175.800 0.136 0.000 1.107 36 F CA -2.449 55.599 58.000 0.080 0.000 1.208 36 F CB 1.291 40.325 39.000 0.056 0.000 1.464 36 F HN 0.047 nan 8.300 nan 0.000 0.501 37 P HA -0.237 nan 4.420 nan 0.000 0.216 37 P C 1.682 179.131 177.300 0.248 0.000 1.153 37 P CA 2.048 65.289 63.100 0.235 0.000 0.858 37 P CB -0.278 31.517 31.700 0.159 0.000 0.789 38 T N -2.012 112.674 114.554 0.220 0.000 2.836 38 T HA -0.214 4.136 4.350 0.000 0.000 0.268 38 T C 1.736 176.625 174.700 0.314 0.000 1.080 38 T CA 2.366 64.591 62.100 0.208 0.000 1.128 38 T CB -1.992 66.972 68.868 0.159 0.000 0.839 38 T HN 0.337 nan 8.240 nan 0.000 0.507 39 T N 0.236 115.021 114.554 0.386 0.000 2.904 39 T HA 0.046 4.396 4.350 0.000 0.000 0.267 39 T C 1.836 176.940 174.700 0.673 0.000 1.059 39 T CA 0.764 63.166 62.100 0.504 0.000 1.137 39 T CB -0.383 68.740 68.868 0.424 0.000 0.879 39 T HN 0.442 nan 8.240 nan 0.000 0.467 40 K N 1.480 122.196 120.400 0.528 0.000 2.173 40 K HA -0.131 4.189 4.320 0.000 0.000 0.207 40 K C 2.462 179.233 176.600 0.285 0.000 1.046 40 K CA 1.784 58.243 56.287 0.287 0.000 0.929 40 K CB -0.718 31.821 32.500 0.065 0.000 0.720 40 K HN 0.690 nan 8.250 nan 0.000 0.453 41 T N -2.049 112.657 114.554 0.253 0.000 3.139 41 T HA -0.125 4.225 4.350 0.000 0.000 0.267 41 T C 1.139 175.817 174.700 -0.036 0.000 1.164 41 T CA 0.775 62.918 62.100 0.071 0.000 1.075 41 T CB -0.324 68.519 68.868 -0.042 0.000 0.904 41 T HN 0.263 nan 8.240 nan 0.000 0.540 42 Y N -0.136 120.165 120.300 0.001 0.000 2.458 42 Y HA 0.436 4.986 4.550 0.000 0.000 0.256 42 Y C 0.027 175.550 175.900 -0.628 0.000 1.159 42 Y CA -1.112 56.799 58.100 -0.316 0.000 1.261 42 Y CB 0.554 38.748 38.460 -0.442 0.000 1.119 42 Y HN 0.245 nan 8.280 nan 0.000 0.524 43 F N 0.925 120.884 119.950 0.015 0.000 2.622 43 F HA 0.359 4.886 4.527 0.000 0.000 0.338 43 F C -2.106 173.577 175.800 -0.195 0.000 1.334 43 F CA -2.362 55.480 58.000 -0.263 0.000 1.179 43 F CB 0.881 39.602 39.000 -0.465 0.000 1.471 43 F HN -0.143 nan 8.300 nan 0.000 0.576 44 P HA -0.095 nan 4.420 nan 0.000 0.235 44 P C 1.076 178.436 177.300 0.100 0.000 1.177 44 P CA 1.132 64.270 63.100 0.064 0.000 0.785 44 P CB 0.010 31.737 31.700 0.046 0.000 0.885 45 H N -1.949 117.126 119.070 0.008 0.000 2.539 45 H HA 0.235 4.791 4.556 0.000 0.000 0.267 45 H C 0.026 175.550 175.328 0.327 0.000 0.982 45 H CA -0.448 55.655 56.048 0.091 0.000 1.146 45 H CB -0.819 28.965 29.762 0.037 0.000 1.382 45 H HN 0.132 nan 8.280 nan 0.000 0.577 46 F N 1.579 121.333 119.950 -0.326 0.000 2.480 46 F HA 0.209 4.736 4.527 0.000 0.000 0.329 46 F C 0.427 176.114 175.800 -0.188 0.000 1.091 46 F CA -1.388 56.448 58.000 -0.273 0.000 0.972 46 F CB 2.200 40.993 39.000 -0.345 0.000 1.150 46 F HN 0.016 nan 8.300 nan 0.000 0.467 47 D N 4.138 124.542 120.400 0.007 0.000 2.249 47 D HA 0.193 4.833 4.640 0.000 0.000 0.246 47 D C 0.073 176.321 176.300 -0.088 0.000 1.114 47 D CA -0.222 53.753 54.000 -0.042 0.000 0.854 47 D CB 1.358 42.130 40.800 -0.047 0.000 1.132 47 D HN 0.557 nan 8.370 nan 0.000 0.461 48 L N 3.186 124.335 121.223 -0.125 0.000 2.685 48 L HA 0.084 4.424 4.340 0.000 0.000 0.233 48 L C 1.150 177.986 176.870 -0.058 0.000 1.173 48 L CA -0.395 54.337 54.840 -0.179 0.000 0.961 48 L CB -0.268 41.531 42.059 -0.433 0.000 1.217 48 L HN 0.268 nan 8.230 nan 0.000 0.478 49 S N -2.049 113.634 115.700 -0.029 0.000 2.617 49 S HA 0.155 4.625 4.470 0.000 0.000 0.269 49 S C 0.059 174.689 174.600 0.049 0.000 1.292 49 S CA -0.603 57.610 58.200 0.022 0.000 1.010 49 S CB 0.810 64.020 63.200 0.016 0.000 0.944 49 S HN 0.336 nan 8.310 nan 0.000 0.536 50 H N 0.810 119.880 119.070 0.000 0.000 3.140 50 H HA 0.309 4.865 4.556 0.000 0.000 0.316 50 H C 1.644 176.969 175.328 -0.006 0.000 0.986 50 H CA 1.779 57.829 56.048 0.003 0.000 1.397 50 H CB -0.396 29.369 29.762 0.004 0.000 1.377 50 H HN 1.284 nan 8.280 nan 0.000 0.585 51 G N 2.978 111.432 108.800 -0.576 0.000 2.179 51 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 51 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 51 G C 0.519 175.292 174.900 -0.212 0.000 0.977 51 G CA 0.498 45.321 45.100 -0.461 0.000 0.641 51 G HN 0.990 nan 8.290 nan 0.000 0.533 52 S N 0.603 116.216 115.700 -0.145 0.000 2.629 52 S HA 0.441 4.911 4.470 0.000 0.000 0.302 52 S C 1.776 176.297 174.600 -0.132 0.000 1.244 52 S CA 0.830 58.958 58.200 -0.121 0.000 1.098 52 S CB 0.702 63.839 63.200 -0.106 0.000 0.858 52 S HN 1.700 nan 8.310 nan 0.000 0.502 53 A N 4.611 127.351 122.820 -0.133 0.000 2.209 53 A HA -0.009 4.311 4.320 0.000 0.000 0.212 53 A C 1.991 179.472 177.584 -0.173 0.000 1.158 53 A CA 0.934 52.896 52.037 -0.126 0.000 0.742 53 A CB -0.243 18.697 19.000 -0.101 0.000 0.790 53 A HN 0.948 nan 8.150 nan 0.000 0.472 54 Q N -0.721 118.917 119.800 -0.270 0.000 2.123 54 Q HA -0.030 4.310 4.340 0.000 0.000 0.196 54 Q C 1.992 177.719 176.000 -0.454 0.000 0.958 54 Q CA 1.277 56.770 55.803 -0.516 0.000 0.841 54 Q CB -0.243 27.977 28.738 -0.864 0.000 0.915 54 Q HN 0.469 nan 8.270 nan 0.000 0.455 55 V N 1.783 121.540 119.914 -0.262 0.000 2.261 55 V HA -0.277 3.843 4.120 0.000 0.000 0.246 55 V C 2.039 178.135 176.094 0.004 0.000 1.047 55 V CA 1.869 64.137 62.300 -0.053 0.000 1.015 55 V CB -0.624 31.210 31.823 0.019 0.000 0.642 55 V HN 0.279 nan 8.190 nan 0.000 0.446 56 K N 0.532 120.910 120.400 -0.038 0.000 2.089 56 K HA -0.213 4.107 4.320 0.000 0.000 0.210 56 K C 2.187 178.786 176.600 -0.003 0.000 1.048 56 K CA 1.790 58.064 56.287 -0.021 0.000 0.926 56 K CB -0.702 31.768 32.500 -0.049 0.000 0.714 56 K HN 0.593 nan 8.250 nan 0.000 0.448 57 G N -0.098 108.691 108.800 -0.019 0.000 2.403 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 57 G C 1.261 176.225 174.900 0.107 0.000 1.154 57 G CA 0.781 45.891 45.100 0.017 0.000 0.784 57 G HN 0.307 nan 8.290 nan 0.000 0.538 58 H N 0.861 119.955 119.070 0.040 0.000 2.357 58 H HA 0.031 4.587 4.556 0.000 0.000 0.301 58 H C 2.701 178.104 175.328 0.126 0.000 1.082 58 H CA 1.693 57.839 56.048 0.163 0.000 1.342 58 H CB -0.571 29.364 29.762 0.288 0.000 1.389 58 H HN 0.217 nan 8.280 nan 0.000 0.511 59 G N 0.565 109.435 108.800 0.117 0.000 2.529 59 G HA2 -0.400 3.560 3.960 0.000 0.000 0.219 59 G HA3 -0.400 3.560 3.960 0.000 0.000 0.219 59 G C 1.793 176.703 174.900 0.018 0.000 1.177 59 G CA 1.345 46.474 45.100 0.048 0.000 0.773 59 G HN 0.350 nan 8.290 nan 0.000 0.573 60 K N 0.905 121.316 120.400 0.018 0.000 2.074 60 K HA -0.070 4.250 4.320 0.000 0.000 0.209 60 K C 2.482 179.090 176.600 0.013 0.000 1.048 60 K CA 1.581 57.874 56.287 0.009 0.000 0.926 60 K CB -0.298 32.203 32.500 0.002 0.000 0.713 60 K HN 0.390 nan 8.250 nan 0.000 0.444 61 K N -0.314 120.084 120.400 -0.003 0.000 2.009 61 K HA -0.130 4.190 4.320 0.000 0.000 0.210 61 K C 1.986 178.573 176.600 -0.022 0.000 1.049 61 K CA 1.864 58.143 56.287 -0.012 0.000 0.929 61 K CB -0.437 32.041 32.500 -0.037 0.000 0.714 61 K HN -0.021 nan 8.250 nan 0.000 0.440 62 V N 1.597 121.453 119.914 -0.096 0.000 2.233 62 V HA -0.285 3.835 4.120 0.000 0.000 0.247 62 V C 2.454 178.599 176.094 0.084 0.000 1.050 62 V CA 2.092 64.375 62.300 -0.029 0.000 1.010 62 V CB -1.177 30.613 31.823 -0.056 0.000 0.637 62 V HN 0.385 nan 8.190 nan 0.000 0.444 63 A N 0.068 122.967 122.820 0.133 0.000 2.042 63 A HA -0.304 4.016 4.320 0.000 0.000 0.222 63 A C 1.942 179.714 177.584 0.313 0.000 1.167 63 A CA 2.284 54.493 52.037 0.287 0.000 0.649 63 A CB -0.658 18.451 19.000 0.182 0.000 0.809 63 A HN 0.648 nan 8.150 nan 0.000 0.457 64 D N -0.487 120.011 120.400 0.165 0.000 2.213 64 D HA 0.119 4.759 4.640 0.000 0.000 0.205 64 D C 2.226 178.609 176.300 0.138 0.000 0.961 64 D CA 1.099 55.184 54.000 0.141 0.000 0.853 64 D CB -0.317 40.527 40.800 0.073 0.000 0.967 64 D HN 0.449 nan 8.370 nan 0.000 0.496 65 A N 1.234 124.119 122.820 0.110 0.000 1.877 65 A HA -0.121 4.199 4.320 0.000 0.000 0.216 65 A C 2.361 179.991 177.584 0.076 0.000 1.186 65 A CA 0.939 53.020 52.037 0.073 0.000 0.620 65 A CB -0.783 18.246 19.000 0.048 0.000 0.822 65 A HN 0.170 nan 8.150 nan 0.000 0.443 66 L N -0.040 121.244 121.223 0.103 0.000 2.056 66 L HA -0.156 4.184 4.340 0.000 0.000 0.207 66 L C 2.985 179.934 176.870 0.130 0.000 1.078 66 L CA 1.793 56.650 54.840 0.027 0.000 0.749 66 L CB -1.253 40.707 42.059 -0.164 0.000 0.901 66 L HN 0.631 nan 8.230 nan 0.000 0.433 67 T N -2.743 112.092 114.554 0.469 0.000 2.788 67 T HA -0.208 4.142 4.350 0.000 0.000 0.268 67 T C 1.704 176.546 174.700 0.236 0.000 1.044 67 T CA 1.660 64.155 62.100 0.659 0.000 1.139 67 T CB -0.509 68.659 68.868 0.500 0.000 0.867 67 T HN 0.227 nan 8.240 nan 0.000 0.454 68 N N 2.329 121.102 118.700 0.122 0.000 2.084 68 N HA 0.018 4.758 4.740 0.000 0.000 0.190 68 N C 2.187 177.685 175.510 -0.021 0.000 1.030 68 N CA 1.841 54.877 53.050 -0.023 0.000 0.849 68 N CB -0.876 37.596 38.487 -0.025 0.000 1.012 68 N HN 0.536 nan 8.380 nan 0.000 0.423 69 A N 0.102 122.964 122.820 0.071 0.000 1.908 69 A HA -0.108 4.212 4.320 0.000 0.000 0.218 69 A C 2.500 180.209 177.584 0.208 0.000 1.181 69 A CA 1.760 53.885 52.037 0.147 0.000 0.627 69 A CB -1.048 18.031 19.000 0.132 0.000 0.818 69 A HN 0.190 nan 8.150 nan 0.000 0.445 70 V N -0.240 119.754 119.914 0.133 0.000 2.255 70 V HA -0.294 3.826 4.120 0.000 0.000 0.247 70 V C 3.076 179.185 176.094 0.025 0.000 1.051 70 V CA 2.169 64.436 62.300 -0.055 0.000 1.018 70 V CB -1.186 30.583 31.823 -0.091 0.000 0.641 70 V HN 0.641 nan 8.190 nan 0.000 0.445 71 A N -1.351 121.498 122.820 0.049 0.000 1.933 71 A HA -0.199 4.121 4.320 0.000 0.000 0.218 71 A C 1.638 179.312 177.584 0.151 0.000 1.175 71 A CA 1.474 53.536 52.037 0.042 0.000 0.628 71 A CB -0.647 18.323 19.000 -0.051 0.000 0.814 71 A HN 0.776 nan 8.150 nan 0.000 0.444 72 H N -1.189 117.918 119.070 0.061 0.000 2.533 72 H HA 0.272 4.828 4.556 0.000 0.000 0.281 72 H C 1.201 176.563 175.328 0.056 0.000 1.238 72 H CA -0.084 55.993 56.048 0.049 0.000 1.024 72 H CB 0.669 30.457 29.762 0.044 0.000 1.604 72 H HN 0.234 nan 8.280 nan 0.000 0.531 73 V N 0.614 120.628 119.914 0.166 0.000 2.568 73 V HA -0.252 3.868 4.120 0.000 0.000 0.253 73 V C 0.804 176.957 176.094 0.099 0.000 1.072 73 V CA 2.263 64.645 62.300 0.137 0.000 1.084 73 V CB -0.029 31.840 31.823 0.078 0.000 0.676 73 V HN 0.551 nan 8.190 nan 0.000 0.469 74 D N -0.578 119.866 120.400 0.073 0.000 2.349 74 D HA 0.077 4.717 4.640 0.000 0.000 0.215 74 D C 0.641 176.951 176.300 0.018 0.000 1.016 74 D CA 0.673 54.695 54.000 0.036 0.000 0.870 74 D CB 0.071 40.883 40.800 0.019 0.000 0.917 74 D HN 0.481 nan 8.370 nan 0.000 0.524 75 D N -0.448 119.969 120.400 0.029 0.000 2.992 75 D HA 0.189 4.829 4.640 0.000 0.000 0.372 75 D C 0.932 177.259 176.300 0.046 0.000 1.374 75 D CA -0.143 53.857 54.000 0.000 0.000 0.769 75 D CB 0.032 40.781 40.800 -0.084 0.000 1.215 75 D HN -0.075 nan 8.370 nan 0.000 0.473 76 M N -0.020 119.610 119.600 0.050 0.000 2.099 76 M HA -0.003 4.477 4.480 0.000 0.000 0.262 76 M C -0.828 175.474 176.300 0.004 0.000 1.067 76 M CA 1.522 56.847 55.300 0.043 0.000 1.124 76 M CB -0.902 31.709 32.600 0.018 0.000 1.353 76 M HN 0.054 nan 8.290 nan 0.000 0.410 77 P HA -0.166 nan 4.420 nan 0.000 0.216 77 P C 0.821 178.110 177.300 -0.017 0.000 1.153 77 P CA 1.491 64.570 63.100 -0.034 0.000 0.858 77 P CB -0.215 31.464 31.700 -0.034 0.000 0.789 78 N N -0.540 118.159 118.700 -0.001 0.000 2.171 78 N HA -0.093 4.647 4.740 0.000 0.000 0.184 78 N C 1.650 177.186 175.510 0.043 0.000 1.021 78 N CA 1.315 54.370 53.050 0.010 0.000 0.854 78 N CB -0.823 37.661 38.487 -0.005 0.000 0.994 78 N HN -0.066 nan 8.380 nan 0.000 0.426 79 A N 0.352 123.223 122.820 0.084 0.000 1.933 79 A HA -0.013 4.307 4.320 0.000 0.000 0.218 79 A C 1.769 179.403 177.584 0.083 0.000 1.175 79 A CA 1.180 53.313 52.037 0.160 0.000 0.628 79 A CB -0.583 18.570 19.000 0.254 0.000 0.814 79 A HN 0.389 nan 8.150 nan 0.000 0.444 80 L N -1.070 120.175 121.223 0.036 0.000 2.769 80 L HA 0.163 4.503 4.340 0.000 0.000 0.240 80 L C 2.102 178.972 176.870 -0.000 0.000 1.163 80 L CA 0.402 55.248 54.840 0.010 0.000 0.962 80 L CB -0.124 41.914 42.059 -0.035 0.000 1.258 80 L HN 0.342 nan 8.230 nan 0.000 0.513 81 S N 1.651 117.353 115.700 0.003 0.000 2.380 81 S HA -0.336 4.134 4.470 0.000 0.000 0.229 81 S C 2.284 176.885 174.600 0.002 0.000 1.050 81 S CA 2.137 60.332 58.200 -0.008 0.000 1.100 81 S CB -0.035 63.167 63.200 0.003 0.000 0.984 81 S HN 0.553 nan 8.310 nan 0.000 0.434 82 A N 0.796 123.631 122.820 0.025 0.000 1.927 82 A HA -0.128 4.192 4.320 0.000 0.000 0.220 82 A C 2.155 179.769 177.584 0.050 0.000 1.185 82 A CA 1.944 54.003 52.037 0.037 0.000 0.639 82 A CB -0.859 18.169 19.000 0.046 0.000 0.820 82 A HN 0.571 nan 8.150 nan 0.000 0.451 83 L N -0.689 120.576 121.223 0.071 0.000 2.240 83 L HA 0.022 4.362 4.340 0.000 0.000 0.211 83 L C 2.570 179.563 176.870 0.206 0.000 1.106 83 L CA 2.042 56.975 54.840 0.156 0.000 0.793 83 L CB -0.490 41.664 42.059 0.158 0.000 0.927 83 L HN 0.368 nan 8.230 nan 0.000 0.446 84 S N -0.930 114.796 115.700 0.043 0.000 2.387 84 S HA -0.148 4.322 4.470 0.000 0.000 0.226 84 S C 1.630 176.164 174.600 -0.109 0.000 1.026 84 S CA 1.272 59.439 58.200 -0.055 0.000 0.972 84 S CB -0.256 62.861 63.200 -0.139 0.000 0.814 84 S HN 0.535 nan 8.310 nan 0.000 0.477 85 D N 1.400 121.737 120.400 -0.105 0.000 2.097 85 D HA -0.095 4.545 4.640 0.000 0.000 0.195 85 D C 1.978 178.232 176.300 -0.077 0.000 0.989 85 D CA 1.051 54.947 54.000 -0.173 0.000 0.827 85 D CB -0.654 40.139 40.800 -0.011 0.000 0.966 85 D HN 0.392 nan 8.370 nan 0.000 0.456 86 L N 0.722 121.941 121.223 -0.008 0.000 1.989 86 L HA -0.217 4.123 4.340 0.000 0.000 0.211 86 L C 2.141 178.954 176.870 -0.095 0.000 1.071 86 L CA 1.989 56.798 54.840 -0.051 0.000 0.749 86 L CB -0.636 41.354 42.059 -0.114 0.000 0.890 86 L HN 0.018 nan 8.230 nan 0.000 0.431 87 H N -0.729 118.368 119.070 0.045 0.000 2.357 87 H HA 0.046 4.602 4.556 0.000 0.000 0.301 87 H C 2.107 177.497 175.328 0.103 0.000 1.082 87 H CA 1.547 57.658 56.048 0.105 0.000 1.342 87 H CB -0.330 29.566 29.762 0.223 0.000 1.389 87 H HN 0.536 nan 8.280 nan 0.000 0.511 88 A N 0.168 123.012 122.820 0.039 0.000 1.843 88 A HA -0.124 4.196 4.320 0.000 0.000 0.213 88 A C 1.820 179.516 177.584 0.188 0.000 1.202 88 A CA 1.437 53.450 52.037 -0.041 0.000 0.607 88 A CB -0.729 17.928 19.000 -0.572 0.000 0.847 88 A HN 0.508 nan 8.150 nan 0.000 0.445 89 H N -0.983 118.140 119.070 0.088 0.000 2.261 89 H HA -0.042 4.514 4.556 0.000 0.000 0.301 89 H C 2.257 177.621 175.328 0.060 0.000 1.067 89 H CA 1.534 57.629 56.048 0.078 0.000 1.297 89 H CB 0.049 29.836 29.762 0.040 0.000 1.377 89 H HN 0.389 nan 8.280 nan 0.000 0.492 90 K N 0.815 121.319 120.400 0.173 0.000 2.044 90 K HA -0.043 4.277 4.320 0.000 0.000 0.204 90 K C 2.049 178.678 176.600 0.049 0.000 1.049 90 K CA 0.743 57.075 56.287 0.074 0.000 0.945 90 K CB 0.079 32.596 32.500 0.028 0.000 0.724 90 K HN 0.159 nan 8.250 nan 0.000 0.440 91 L N 0.716 121.967 121.223 0.046 0.000 2.313 91 L HA 0.017 4.357 4.340 0.000 0.000 0.214 91 L C 0.254 177.223 176.870 0.165 0.000 1.119 91 L CA 0.209 55.084 54.840 0.059 0.000 0.809 91 L CB -0.033 42.024 42.059 -0.003 0.000 0.933 91 L HN 0.201 nan 8.230 nan 0.000 0.449 92 R N -0.890 119.738 120.500 0.214 0.000 3.627 92 R HA -0.147 4.193 4.340 0.000 0.000 0.281 92 R C -0.289 176.224 176.300 0.355 0.000 1.140 92 R CA 0.221 56.486 56.100 0.275 0.000 0.761 92 R CB -3.139 27.254 30.300 0.155 0.000 1.181 92 R HN 0.141 nan 8.270 nan 0.000 0.472 93 V N 2.010 122.165 119.914 0.402 0.000 2.557 93 V HA -0.057 4.063 4.120 0.000 0.000 0.301 93 V C 1.380 177.666 176.094 0.320 0.000 1.026 93 V CA 0.069 62.567 62.300 0.329 0.000 1.137 93 V CB 0.784 32.596 31.823 -0.019 0.000 0.917 93 V HN 0.173 nan 8.190 nan 0.000 0.484 94 D N 8.565 129.116 120.400 0.250 0.000 2.401 94 D HA 0.050 4.690 4.640 0.000 0.000 0.254 94 D C -1.002 175.400 176.300 0.171 0.000 1.192 94 D CA -1.499 52.601 54.000 0.167 0.000 0.885 94 D CB 1.771 42.664 40.800 0.156 0.000 1.147 94 D HN 0.310 nan 8.370 nan 0.000 0.478 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 1.688 179.165 177.300 0.297 0.000 1.148 95 P CA 0.552 63.933 63.100 0.468 0.000 0.834 95 P CB 0.301 32.223 31.700 0.370 0.000 0.783 96 V N 0.902 120.897 119.914 0.135 0.000 2.660 96 V HA -0.224 3.896 4.120 0.000 0.000 0.257 96 V C 2.403 178.517 176.094 0.034 0.000 1.088 96 V CA 1.865 64.203 62.300 0.063 0.000 1.106 96 V CB -1.287 30.542 31.823 0.010 0.000 0.686 96 V HN 0.191 nan 8.190 nan 0.000 0.481 97 N N -0.424 118.271 118.700 -0.010 0.000 2.270 97 N HA -0.077 4.663 4.740 0.000 0.000 0.181 97 N C 1.672 177.127 175.510 -0.092 0.000 1.016 97 N CA 1.209 54.190 53.050 -0.114 0.000 0.870 97 N CB -0.286 38.023 38.487 -0.298 0.000 0.979 97 N HN 0.471 nan 8.380 nan 0.000 0.431 98 F N 1.979 121.922 119.950 -0.012 0.000 2.216 98 F HA -0.041 4.486 4.527 0.000 0.000 0.300 98 F C 2.309 178.107 175.800 -0.003 0.000 1.085 98 F CA 0.923 58.905 58.000 -0.030 0.000 1.326 98 F CB -0.121 38.846 39.000 -0.055 0.000 1.027 98 F HN -0.061 nan 8.300 nan 0.000 0.497 99 K N 0.361 120.877 120.400 0.194 0.000 2.057 99 K HA -0.146 4.174 4.320 0.000 0.000 0.207 99 K C 1.992 178.690 176.600 0.163 0.000 1.049 99 K CA 1.391 57.757 56.287 0.132 0.000 0.931 99 K CB -0.485 32.059 32.500 0.074 0.000 0.714 99 K HN 0.307 nan 8.250 nan 0.000 0.440 100 L N 0.540 121.852 121.223 0.148 0.000 2.046 100 L HA -0.184 4.156 4.340 0.000 0.000 0.208 100 L C 2.450 179.517 176.870 0.329 0.000 1.077 100 L CA 0.618 55.648 54.840 0.317 0.000 0.747 100 L CB -0.516 41.703 42.059 0.265 0.000 0.896 100 L HN 0.141 nan 8.230 nan 0.000 0.432 101 L N -0.840 120.476 121.223 0.156 0.000 2.095 101 L HA -0.050 4.290 4.340 0.000 0.000 0.204 101 L C 2.563 179.475 176.870 0.071 0.000 1.080 101 L CA 1.502 56.381 54.840 0.066 0.000 0.759 101 L CB -0.422 41.641 42.059 0.006 0.000 0.914 101 L HN 0.037 nan 8.230 nan 0.000 0.439 102 S N -0.922 114.839 115.700 0.102 0.000 2.359 102 S HA -0.313 4.157 4.470 0.000 0.000 0.224 102 S C 1.949 176.600 174.600 0.086 0.000 1.035 102 S CA 1.668 59.912 58.200 0.073 0.000 1.018 102 S CB -0.639 62.608 63.200 0.078 0.000 0.876 102 S HN 0.798 nan 8.310 nan 0.000 0.448 103 H N 0.466 119.589 119.070 0.088 0.000 2.319 103 H HA -0.121 4.435 4.556 0.000 0.000 0.297 103 H C 2.199 177.543 175.328 0.027 0.000 1.097 103 H CA 2.072 58.175 56.048 0.092 0.000 1.285 103 H CB -0.787 29.080 29.762 0.176 0.000 1.368 103 H HN 0.385 nan 8.280 nan 0.000 0.495 104 C N 0.182 119.430 119.300 -0.087 0.000 2.425 104 C HA -0.085 4.375 4.460 0.000 0.000 0.277 104 C C 2.976 177.840 174.990 -0.210 0.000 1.280 104 C CA 0.906 59.799 59.018 -0.209 0.000 1.744 104 C CB -1.188 26.474 27.740 -0.129 0.000 1.989 104 C HN 0.572 nan 8.230 nan 0.000 0.491 105 L N 0.127 121.274 121.223 -0.127 0.000 2.012 105 L HA -0.191 4.149 4.340 0.000 0.000 0.210 105 L C 2.574 179.342 176.870 -0.170 0.000 1.073 105 L CA 1.471 56.254 54.840 -0.095 0.000 0.748 105 L CB -0.597 41.442 42.059 -0.033 0.000 0.891 105 L HN 0.382 nan 8.230 nan 0.000 0.431 106 L N -0.963 120.136 121.223 -0.206 0.000 1.989 106 L HA -0.227 4.113 4.340 0.000 0.000 0.211 106 L C 2.521 179.101 176.870 -0.482 0.000 1.071 106 L CA 1.137 55.798 54.840 -0.298 0.000 0.749 106 L CB -0.666 41.275 42.059 -0.198 0.000 0.890 106 L HN 0.066 nan 8.230 nan 0.000 0.431 107 V N -0.622 119.009 119.914 -0.471 0.000 2.453 107 V HA -0.305 3.815 4.120 0.000 0.000 0.252 107 V C 2.463 178.338 176.094 -0.365 0.000 1.068 107 V CA 2.279 64.322 62.300 -0.429 0.000 1.070 107 V CB -1.124 30.457 31.823 -0.404 0.000 0.664 107 V HN 0.525 nan 8.190 nan 0.000 0.461 108 T N 0.539 114.909 114.554 -0.307 0.000 2.732 108 T HA -0.042 4.308 4.350 0.000 0.000 0.261 108 T C 1.901 176.415 174.700 -0.311 0.000 1.040 108 T CA 1.430 63.392 62.100 -0.229 0.000 1.145 108 T CB -0.308 68.470 68.868 -0.150 0.000 0.866 108 T HN 0.332 nan 8.240 nan 0.000 0.427 109 L N 1.066 122.060 121.223 -0.382 0.000 2.079 109 L HA -0.113 4.227 4.340 0.000 0.000 0.210 109 L C 3.043 179.567 176.870 -0.576 0.000 1.081 109 L CA 1.200 55.786 54.840 -0.424 0.000 0.752 109 L CB -0.752 41.114 42.059 -0.322 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.433 110 A N 0.118 122.404 122.820 -0.890 0.000 1.902 110 A HA -0.146 4.174 4.320 0.000 0.000 0.217 110 A C 2.515 179.869 177.584 -0.384 0.000 1.181 110 A CA 1.733 53.249 52.037 -0.867 0.000 0.623 110 A CB -0.668 17.826 19.000 -0.843 0.000 0.818 110 A HN 0.396 nan 8.150 nan 0.000 0.443 111 A N -1.990 120.611 122.820 -0.365 0.000 2.066 111 A HA -0.091 4.229 4.320 0.000 0.000 0.218 111 A C 1.977 179.310 177.584 -0.418 0.000 1.157 111 A CA 1.372 53.202 52.037 -0.344 0.000 0.670 111 A CB -0.611 18.165 19.000 -0.374 0.000 0.804 111 A HN 0.677 nan 8.150 nan 0.000 0.453 112 H N -1.509 117.372 119.070 -0.315 0.000 2.604 112 H HA 0.304 4.860 4.556 0.000 0.000 0.273 112 H C -0.060 175.175 175.328 -0.156 0.000 0.971 112 H CA 0.486 56.366 56.048 -0.280 0.000 1.249 112 H CB 0.374 29.778 29.762 -0.596 0.000 1.449 112 H HN 0.284 nan 8.280 nan 0.000 0.512 113 L N 2.155 123.350 121.223 -0.046 0.000 2.581 113 L HA 0.235 4.575 4.340 0.000 0.000 0.241 113 L C -1.939 174.961 176.870 0.050 0.000 1.265 113 L CA -1.391 53.466 54.840 0.029 0.000 0.954 113 L CB 1.729 43.824 42.059 0.060 0.000 1.269 113 L HN -0.108 nan 8.230 nan 0.000 0.475 114 P HA -0.148 nan 4.420 nan 0.000 0.218 114 P C 1.502 178.856 177.300 0.091 0.000 1.148 114 P CA 1.002 64.140 63.100 0.063 0.000 0.822 114 P CB 0.457 32.172 31.700 0.025 0.000 0.784 115 A N -0.800 122.065 122.820 0.075 0.000 2.016 115 A HA -0.099 4.221 4.320 0.000 0.000 0.217 115 A C 1.962 179.596 177.584 0.084 0.000 1.162 115 A CA 1.296 53.375 52.037 0.069 0.000 0.662 115 A CB -0.681 18.351 19.000 0.053 0.000 0.812 115 A HN 0.073 nan 8.150 nan 0.000 0.450 116 E N -1.218 119.050 120.200 0.114 0.000 2.140 116 E HA 0.109 4.459 4.350 0.000 0.000 0.191 116 E C 0.359 177.061 176.600 0.170 0.000 0.973 116 E CA 0.071 56.547 56.400 0.126 0.000 0.829 116 E CB -0.166 29.616 29.700 0.136 0.000 0.781 116 E HN 0.459 nan 8.360 nan 0.000 0.466 117 F N 2.893 122.856 119.950 0.022 0.000 2.575 117 F HA 0.013 4.540 4.527 -0.000 0.000 0.380 117 F C 0.506 176.335 175.800 0.048 0.000 1.153 117 F CA -0.098 57.915 58.000 0.021 0.000 1.360 117 F CB -1.079 37.910 39.000 -0.018 0.000 1.722 117 F HN -0.184 nan 8.300 nan 0.000 0.647 118 T N 0.002 114.483 114.554 -0.121 0.000 2.788 118 T HA 0.222 4.572 4.350 0.000 0.000 0.287 118 T C -1.448 173.106 174.700 -0.244 0.000 1.007 118 T CA -1.507 60.512 62.100 -0.136 0.000 1.005 118 T CB 1.314 70.144 68.868 -0.063 0.000 1.012 118 T HN 0.072 nan 8.240 nan 0.000 0.530 119 P HA -0.023 nan 4.420 nan 0.000 0.216 119 P C 1.535 178.736 177.300 -0.166 0.000 1.150 119 P CA 1.553 64.542 63.100 -0.185 0.000 0.837 119 P CB -0.253 31.371 31.700 -0.127 0.000 0.786 120 A N -0.812 121.943 122.820 -0.109 0.000 1.872 120 A HA -0.104 4.216 4.320 0.000 0.000 0.214 120 A C 2.356 179.909 177.584 -0.052 0.000 1.187 120 A CA 1.397 53.390 52.037 -0.074 0.000 0.614 120 A CB -1.587 17.384 19.000 -0.047 0.000 0.826 120 A HN -0.004 nan 8.150 nan 0.000 0.442 121 V N 0.002 119.884 119.914 -0.052 0.000 2.332 121 V HA -0.347 3.773 4.120 0.000 0.000 0.248 121 V C 2.460 178.572 176.094 0.030 0.000 1.055 121 V CA 2.489 64.787 62.300 -0.004 0.000 1.038 121 V CB -1.015 30.820 31.823 0.020 0.000 0.651 121 V HN 0.875 nan 8.190 nan 0.000 0.450 122 H N -0.098 118.798 119.070 -0.290 0.000 2.352 122 H HA -0.186 4.370 4.556 0.000 0.000 0.299 122 H C 2.181 177.472 175.328 -0.062 0.000 1.097 122 H CA 1.435 57.296 56.048 -0.311 0.000 1.311 122 H CB 0.077 29.388 29.762 -0.751 0.000 1.377 122 H HN 0.443 nan 8.280 nan 0.000 0.504 123 A N -0.054 122.793 122.820 0.045 0.000 1.930 123 A HA -0.113 4.207 4.320 0.000 0.000 0.217 123 A C 2.547 180.179 177.584 0.080 0.000 1.175 123 A CA 1.400 53.448 52.037 0.019 0.000 0.627 123 A CB -0.527 18.434 19.000 -0.064 0.000 0.815 123 A HN 0.484 nan 8.150 nan 0.000 0.443 124 S N 0.093 115.836 115.700 0.072 0.000 2.368 124 S HA -0.077 4.393 4.470 0.000 0.000 0.224 124 S C 1.835 176.511 174.600 0.127 0.000 1.029 124 S CA 1.373 59.617 58.200 0.073 0.000 0.988 124 S CB -0.443 62.779 63.200 0.036 0.000 0.838 124 S HN 0.524 nan 8.310 nan 0.000 0.462 125 L N 1.630 122.950 121.223 0.162 0.000 1.994 125 L HA -0.167 4.173 4.340 0.000 0.000 0.208 125 L C 2.581 179.589 176.870 0.231 0.000 1.071 125 L CA 1.618 56.586 54.840 0.214 0.000 0.745 125 L CB -0.783 41.414 42.059 0.231 0.000 0.892 125 L HN 0.397 nan 8.230 nan 0.000 0.431 126 D N 0.701 121.234 120.400 0.221 0.000 2.123 126 D HA -0.228 4.412 4.640 0.000 0.000 0.196 126 D C 1.983 178.357 176.300 0.122 0.000 0.992 126 D CA 1.515 55.623 54.000 0.180 0.000 0.833 126 D CB 0.188 41.121 40.800 0.221 0.000 0.954 126 D HN 0.316 nan 8.370 nan 0.000 0.455 127 K N -0.643 119.831 120.400 0.122 0.000 2.097 127 K HA -0.108 4.212 4.320 0.000 0.000 0.205 127 K C 2.060 178.726 176.600 0.110 0.000 1.050 127 K CA 0.641 56.981 56.287 0.089 0.000 0.938 127 K CB -0.261 32.285 32.500 0.077 0.000 0.718 127 K HN 0.139 nan 8.250 nan 0.000 0.442 128 F N 1.923 121.861 119.950 -0.020 0.000 2.051 128 F HA -0.152 4.375 4.527 0.000 0.000 0.296 128 F C 1.678 177.436 175.800 -0.071 0.000 1.122 128 F CA 1.384 59.350 58.000 -0.056 0.000 1.201 128 F CB -0.445 38.507 39.000 -0.080 0.000 0.978 128 F HN -0.138 nan 8.300 nan 0.000 0.472 129 L N 0.039 121.153 121.223 -0.181 0.000 2.127 129 L HA -0.228 4.112 4.340 0.000 0.000 0.211 129 L C 2.659 179.398 176.870 -0.218 0.000 1.089 129 L CA 1.197 55.862 54.840 -0.291 0.000 0.757 129 L CB -1.258 40.754 42.059 -0.078 0.000 0.899 129 L HN 0.341 nan 8.230 nan 0.000 0.434 130 A N -1.315 121.436 122.820 -0.115 0.000 1.970 130 A HA -0.120 4.200 4.320 0.000 0.000 0.216 130 A C 2.515 180.009 177.584 -0.151 0.000 1.170 130 A CA 1.538 53.520 52.037 -0.091 0.000 0.645 130 A CB -0.317 18.668 19.000 -0.025 0.000 0.816 130 A HN 0.290 nan 8.150 nan 0.000 0.447 131 S N -0.565 115.033 115.700 -0.171 0.000 2.368 131 S HA -0.105 4.365 4.470 0.000 0.000 0.224 131 S C 1.953 176.392 174.600 -0.269 0.000 1.029 131 S CA 1.283 59.379 58.200 -0.173 0.000 0.988 131 S CB -0.365 62.776 63.200 -0.099 0.000 0.838 131 S HN 0.318 nan 8.310 nan 0.000 0.462 132 V N 1.610 121.268 119.914 -0.427 0.000 2.231 132 V HA -0.229 3.891 4.120 0.000 0.000 0.248 132 V C 2.434 178.294 176.094 -0.389 0.000 1.054 132 V CA 2.279 64.310 62.300 -0.447 0.000 1.015 132 V CB -1.010 30.457 31.823 -0.593 0.000 0.638 132 V HN 0.462 nan 8.190 nan 0.000 0.444 133 S N -0.580 114.894 115.700 -0.376 0.000 2.374 133 S HA -0.261 4.209 4.470 0.000 0.000 0.227 133 S C 1.965 176.266 174.600 -0.499 0.000 1.037 133 S CA 2.078 59.983 58.200 -0.493 0.000 1.024 133 S CB -0.581 62.461 63.200 -0.262 0.000 0.861 133 S HN 0.716 nan 8.310 nan 0.000 0.456 134 T N 1.888 116.259 114.554 -0.305 0.000 2.833 134 T HA -0.038 4.312 4.350 0.000 0.000 0.269 134 T C 1.863 176.408 174.700 -0.259 0.000 1.054 134 T CA 1.114 63.074 62.100 -0.233 0.000 1.135 134 T CB -0.292 68.490 68.868 -0.144 0.000 0.869 134 T HN 0.258 nan 8.240 nan 0.000 0.466 135 V N 1.435 121.182 119.914 -0.279 0.000 2.407 135 V HA 0.019 4.139 4.120 0.000 0.000 0.245 135 V C 2.274 178.181 176.094 -0.312 0.000 1.041 135 V CA 1.131 63.284 62.300 -0.244 0.000 1.040 135 V CB -0.643 31.063 31.823 -0.195 0.000 0.671 135 V HN 0.465 nan 8.190 nan 0.000 0.455 136 L N 1.064 122.016 121.223 -0.451 0.000 2.551 136 L HA -0.018 4.322 4.340 0.000 0.000 0.228 136 L C 1.904 178.434 176.870 -0.567 0.000 1.153 136 L CA 1.526 56.069 54.840 -0.494 0.000 0.851 136 L CB -0.872 40.791 42.059 -0.661 0.000 0.959 136 L HN 0.585 nan 8.230 nan 0.000 0.451 137 T N -5.243 108.968 114.554 -0.571 0.000 3.228 137 T HA 0.077 4.427 4.350 0.000 0.000 0.278 137 T C 1.249 175.715 174.700 -0.389 0.000 1.014 137 T CA 0.253 62.047 62.100 -0.510 0.000 0.904 137 T CB 0.250 69.001 68.868 -0.195 0.000 1.110 137 T HN 0.223 nan 8.240 nan 0.000 0.541 138 S N 0.398 115.898 115.700 -0.334 0.000 2.556 138 S HA 0.273 4.743 4.470 0.000 0.000 0.216 138 S C 1.163 175.646 174.600 -0.195 0.000 0.970 138 S CA -0.582 57.502 58.200 -0.195 0.000 0.912 138 S CB -0.077 63.033 63.200 -0.150 0.000 0.790 138 S HN 0.231 nan 8.310 nan 0.000 0.504 139 K N 1.087 121.280 120.400 -0.346 0.000 2.478 139 K HA 0.278 4.598 4.320 0.000 0.000 0.205 139 K C -0.832 175.618 176.600 -0.249 0.000 1.033 139 K CA -0.375 55.731 56.287 -0.302 0.000 1.091 139 K CB -0.125 32.125 32.500 -0.416 0.000 0.844 139 K HN 0.505 nan 8.250 nan 0.000 0.507 140 Y N 2.322 122.616 120.300 -0.009 0.000 2.480 140 Y HA -0.020 4.530 4.550 0.000 0.000 0.338 140 Y C 1.290 177.268 175.900 0.131 0.000 1.220 140 Y CA -0.003 58.142 58.100 0.076 0.000 1.430 140 Y CB 0.558 39.059 38.460 0.068 0.000 1.311 140 Y HN 0.090 nan 8.280 nan 0.000 0.575 141 R N 0.000 120.711 120.500 0.351 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.230 56.100 0.217 0.000 0.921 141 R CB 0.000 30.431 30.300 0.219 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535