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 1j3z_1_A 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 3.548 124.788 121.223 0.028 0.000 2.360 2 L HA 0.455 4.795 4.340 0.001 0.000 0.276 2 L C 1.021 177.906 176.870 0.025 0.000 1.121 2 L CA 0.194 55.058 54.840 0.040 0.000 0.845 2 L CB 1.379 43.481 42.059 0.071 0.000 1.143 2 L HN 0.925 nan 8.230 nan 0.000 0.452 3 S N 3.133 118.845 115.700 0.019 0.000 2.608 3 S HA 0.278 4.748 4.470 0.001 0.000 0.261 3 S C -1.806 172.800 174.600 0.009 0.000 1.314 3 S CA -1.117 57.089 58.200 0.010 0.000 0.992 3 S CB 0.998 64.201 63.200 0.005 0.000 0.935 3 S HN 0.398 nan 8.310 nan 0.000 0.564 4 P HA -0.080 nan 4.420 nan 0.000 0.216 4 P C 1.593 178.893 177.300 -0.000 0.000 1.153 4 P CA 2.083 65.185 63.100 0.003 0.000 0.858 4 P CB -0.297 31.404 31.700 0.001 0.000 0.789 5 A N -0.303 122.516 122.820 -0.001 0.000 1.933 5 A HA -0.212 4.108 4.320 0.001 0.000 0.218 5 A C 2.006 179.588 177.584 -0.004 0.000 1.175 5 A CA 1.933 53.968 52.037 -0.004 0.000 0.628 5 A CB -1.355 17.642 19.000 -0.005 0.000 0.814 5 A HN 0.099 nan 8.150 nan 0.000 0.444 6 D N -0.009 120.392 120.400 0.002 0.000 2.104 6 D HA -0.142 4.499 4.640 0.001 0.000 0.194 6 D C 1.909 178.204 176.300 -0.008 0.000 0.994 6 D CA 1.482 55.486 54.000 0.007 0.000 0.830 6 D CB -0.258 40.558 40.800 0.027 0.000 0.959 6 D HN 0.500 nan 8.370 nan 0.000 0.452 7 K N 0.062 120.457 120.400 -0.008 0.000 2.057 7 K HA -0.058 4.263 4.320 0.001 0.000 0.206 7 K C 2.220 178.797 176.600 -0.038 0.000 1.050 7 K CA 1.128 57.398 56.287 -0.028 0.000 0.935 7 K CB -0.157 32.337 32.500 -0.009 0.000 0.715 7 K HN 0.038 nan 8.250 nan 0.000 0.439 8 T N 1.259 115.801 114.554 -0.020 0.000 2.720 8 T HA -0.143 4.207 4.350 0.001 0.000 0.268 8 T C 1.502 176.194 174.700 -0.015 0.000 1.037 8 T CA 1.675 63.766 62.100 -0.015 0.000 1.144 8 T CB -0.382 68.482 68.868 -0.007 0.000 0.864 8 T HN 0.349 nan 8.240 nan 0.000 0.444 9 N N 0.288 118.979 118.700 -0.015 0.000 2.120 9 N HA -0.070 4.671 4.740 0.001 0.000 0.188 9 N C 1.867 177.369 175.510 -0.013 0.000 1.024 9 N CA 0.829 53.875 53.050 -0.007 0.000 0.852 9 N CB -0.171 38.312 38.487 -0.007 0.000 1.003 9 N HN 0.118 nan 8.380 nan 0.000 0.424 10 V N 1.582 121.457 119.914 -0.065 0.000 2.307 10 V HA -0.201 3.920 4.120 0.001 0.000 0.245 10 V C 2.049 178.084 176.094 -0.098 0.000 1.045 10 V CA 1.587 63.792 62.300 -0.158 0.000 1.024 10 V CB -0.360 31.221 31.823 -0.404 0.000 0.651 10 V HN 0.250 nan 8.190 nan 0.000 0.449 11 K N 0.198 120.551 120.400 -0.079 0.000 2.057 11 K HA -0.146 4.174 4.320 0.001 0.000 0.207 11 K C 2.294 178.920 176.600 0.042 0.000 1.049 11 K CA 1.522 57.802 56.287 -0.013 0.000 0.931 11 K CB -0.418 32.068 32.500 -0.023 0.000 0.714 11 K HN 0.476 nan 8.250 nan 0.000 0.440 12 A N 1.411 124.249 122.820 0.029 0.000 1.902 12 A HA -0.106 4.215 4.320 0.001 0.000 0.217 12 A C 2.359 179.985 177.584 0.070 0.000 1.181 12 A CA 1.842 53.903 52.037 0.041 0.000 0.623 12 A CB -0.673 18.344 19.000 0.028 0.000 0.818 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 A N -1.723 121.155 122.820 0.097 0.000 1.898 13 A HA -0.160 4.161 4.320 0.001 0.000 0.216 13 A C 2.153 179.851 177.584 0.190 0.000 1.181 13 A CA 1.236 53.361 52.037 0.148 0.000 0.620 13 A CB -0.857 18.255 19.000 0.187 0.000 0.819 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.690 121.981 121.300 -0.015 0.000 2.402 14 W HA -0.098 4.562 4.660 0.000 0.000 0.286 14 W C 2.096 178.614 176.519 -0.003 0.000 1.221 14 W CA 1.096 58.435 57.345 -0.010 0.000 1.257 14 W CB -0.196 29.223 29.460 -0.068 0.000 1.120 14 W HN 0.425 nan 8.180 nan 0.000 0.551 15 G N 0.849 109.702 108.800 0.089 0.000 2.440 15 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 15 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 15 G C 1.601 176.472 174.900 -0.048 0.000 1.154 15 G CA 0.772 45.875 45.100 0.005 0.000 0.767 15 G HN 0.009 nan 8.290 nan 0.000 0.552 16 K N 0.283 120.671 120.400 -0.019 0.000 2.103 16 K HA 0.063 4.384 4.320 0.001 0.000 0.204 16 K C 2.692 179.259 176.600 -0.055 0.000 1.052 16 K CA 0.448 56.727 56.287 -0.013 0.000 0.945 16 K CB -0.788 31.730 32.500 0.030 0.000 0.722 16 K HN 0.262 nan 8.250 nan 0.000 0.443 17 V N 0.607 120.433 119.914 -0.146 0.000 2.282 17 V HA -0.261 3.859 4.120 0.001 0.000 0.249 17 V C 1.829 177.717 176.094 -0.344 0.000 1.057 17 V CA 1.955 64.072 62.300 -0.305 0.000 1.032 17 V CB -1.260 30.138 31.823 -0.710 0.000 0.645 17 V HN 0.610 nan 8.190 nan 0.000 0.447 18 G N -0.082 108.504 108.800 -0.358 0.000 2.611 18 G HA2 -0.336 3.624 3.960 0.001 0.000 0.301 18 G HA3 -0.336 3.624 3.960 0.001 0.000 0.301 18 G C 1.056 175.767 174.900 -0.315 0.000 1.233 18 G CA 0.723 45.672 45.100 -0.252 0.000 0.993 18 G HN 1.265 nan 8.290 nan 0.000 0.553 19 A N -1.034 121.603 122.820 -0.305 0.000 2.172 19 A HA 0.122 4.442 4.320 0.001 0.000 0.216 19 A C 1.718 179.004 177.584 -0.497 0.000 1.154 19 A CA 1.915 53.734 52.037 -0.365 0.000 0.701 19 A CB -0.513 18.274 19.000 -0.355 0.000 0.789 19 A HN 0.718 nan 8.150 nan 0.000 0.465 20 H N -0.805 117.960 119.070 -0.510 0.000 2.547 20 H HA 0.237 4.793 4.556 0.001 0.000 0.266 20 H C 2.231 177.021 175.328 -0.897 0.000 0.988 20 H CA 0.598 56.176 56.048 -0.782 0.000 1.147 20 H CB -0.064 28.938 29.762 -1.267 0.000 1.365 20 H HN 0.571 nan 8.280 nan 0.000 0.589 21 A N 1.033 123.519 122.820 -0.556 0.000 1.892 21 A HA -0.154 4.167 4.320 0.001 0.000 0.218 21 A C 2.775 180.264 177.584 -0.159 0.000 1.188 21 A CA 1.714 53.485 52.037 -0.443 0.000 0.631 21 A CB -1.089 17.720 19.000 -0.317 0.000 0.822 21 A HN 0.460 nan 8.150 nan 0.000 0.447 22 G N -0.777 107.951 108.800 -0.120 0.000 2.418 22 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 22 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 22 G C 1.429 176.327 174.900 -0.003 0.000 1.158 22 G CA 0.987 46.072 45.100 -0.024 0.000 0.771 22 G HN 0.658 nan 8.290 nan 0.000 0.545 23 E N -0.494 119.668 120.200 -0.063 0.000 2.085 23 E HA -0.154 4.196 4.350 0.001 0.000 0.194 23 E C 2.260 178.961 176.600 0.168 0.000 0.994 23 E CA 1.074 57.491 56.400 0.028 0.000 0.801 23 E CB -0.186 29.520 29.700 0.010 0.000 0.743 23 E HN 0.507 nan 8.360 nan 0.000 0.453 24 Y N -0.038 120.224 120.300 -0.063 0.000 2.314 24 Y HA 0.011 4.561 4.550 0.001 0.000 0.293 24 Y C 2.465 178.388 175.900 0.039 0.000 1.129 24 Y CA 0.860 58.924 58.100 -0.060 0.000 1.201 24 Y CB -1.177 37.206 38.460 -0.129 0.000 0.999 24 Y HN 0.062 nan 8.280 nan 0.000 0.541 25 G N -0.109 108.827 108.800 0.227 0.000 2.418 25 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 25 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 25 G C 1.969 176.954 174.900 0.143 0.000 1.158 25 G CA 1.233 46.447 45.100 0.190 0.000 0.771 25 G HN 0.436 nan 8.290 nan 0.000 0.545 26 A N 0.601 123.502 122.820 0.135 0.000 1.898 26 A HA -0.006 4.314 4.320 0.001 0.000 0.216 26 A C 2.153 179.807 177.584 0.116 0.000 1.181 26 A CA 1.993 54.106 52.037 0.127 0.000 0.620 26 A CB -0.452 18.613 19.000 0.108 0.000 0.819 26 A HN 0.488 nan 8.150 nan 0.000 0.442 27 E N -0.079 120.196 120.200 0.124 0.000 2.077 27 E HA -0.125 4.225 4.350 0.001 0.000 0.193 27 E C 2.110 178.746 176.600 0.059 0.000 0.989 27 E CA 1.038 57.502 56.400 0.106 0.000 0.800 27 E CB -0.254 29.520 29.700 0.124 0.000 0.746 27 E HN 0.531 nan 8.360 nan 0.000 0.452 28 A N 0.999 123.853 122.820 0.056 0.000 1.902 28 A HA -0.145 4.175 4.320 0.001 0.000 0.217 28 A C 2.198 179.745 177.584 -0.061 0.000 1.181 28 A CA 1.117 53.160 52.037 0.010 0.000 0.623 28 A CB -0.643 18.384 19.000 0.046 0.000 0.818 28 A HN 0.307 nan 8.150 nan 0.000 0.443 29 L N -0.812 120.367 121.223 -0.073 0.000 2.017 29 L HA -0.220 4.120 4.340 0.001 0.000 0.208 29 L C 2.698 179.394 176.870 -0.289 0.000 1.073 29 L CA 1.907 56.579 54.840 -0.280 0.000 0.745 29 L CB -0.517 41.485 42.059 -0.095 0.000 0.894 29 L HN 0.618 nan 8.230 nan 0.000 0.432 30 E N 0.456 120.667 120.200 0.018 0.000 2.085 30 E HA -0.260 4.090 4.350 0.001 0.000 0.194 30 E C 2.350 178.986 176.600 0.060 0.000 0.994 30 E CA 1.290 57.773 56.400 0.138 0.000 0.801 30 E CB 0.066 29.860 29.700 0.157 0.000 0.743 30 E HN 0.365 nan 8.360 nan 0.000 0.453 31 R N -0.068 120.432 120.500 0.000 0.000 2.096 31 R HA -0.121 4.219 4.340 0.001 0.000 0.235 31 R C 2.552 178.837 176.300 -0.025 0.000 1.127 31 R CA 1.683 57.773 56.100 -0.018 0.000 0.968 31 R CB -0.322 29.960 30.300 -0.030 0.000 0.861 31 R HN 0.356 nan 8.270 nan 0.000 0.440 32 M N -0.036 119.516 119.600 -0.079 0.000 2.086 32 M HA -0.155 4.326 4.480 0.001 0.000 0.261 32 M C 1.313 177.611 176.300 -0.004 0.000 1.067 32 M CA 1.768 57.053 55.300 -0.025 0.000 1.116 32 M CB -0.002 32.443 32.600 -0.258 0.000 1.348 32 M HN 0.017 nan 8.290 nan 0.000 0.407 33 F N 0.613 120.595 119.950 0.053 0.000 2.234 33 F HA -0.123 4.404 4.527 0.001 0.000 0.299 33 F C 2.043 177.854 175.800 0.018 0.000 1.087 33 F CA 1.142 59.159 58.000 0.028 0.000 1.340 33 F CB -0.923 38.063 39.000 -0.024 0.000 1.031 33 F HN 0.149 nan 8.300 nan 0.000 0.500 34 L N -1.473 119.843 121.223 0.154 0.000 2.095 34 L HA -0.127 4.213 4.340 0.001 0.000 0.204 34 L C 2.329 179.162 176.870 -0.061 0.000 1.080 34 L CA 1.118 55.987 54.840 0.049 0.000 0.759 34 L CB -0.661 41.412 42.059 0.023 0.000 0.914 34 L HN -0.011 nan 8.230 nan 0.000 0.439 35 S N -0.862 114.727 115.700 -0.185 0.000 2.425 35 S HA 0.077 4.547 4.470 0.001 0.000 0.225 35 S C 0.268 174.429 174.600 -0.731 0.000 1.024 35 S CA 0.616 58.495 58.200 -0.534 0.000 0.951 35 S CB 0.095 62.798 63.200 -0.828 0.000 0.796 35 S HN 0.161 nan 8.310 nan 0.000 0.498 36 F N 0.900 120.890 119.950 0.067 0.000 2.550 36 F HA 0.410 4.937 4.527 0.001 0.000 0.348 36 F C -2.370 173.496 175.800 0.111 0.000 1.219 36 F CA -2.497 55.547 58.000 0.073 0.000 1.203 36 F CB 1.038 40.073 39.000 0.059 0.000 1.436 36 F HN -0.059 nan 8.300 nan 0.000 0.541 37 P HA -0.158 nan 4.420 nan 0.000 0.219 37 P C 1.804 179.221 177.300 0.195 0.000 1.146 37 P CA 1.589 64.797 63.100 0.180 0.000 0.808 37 P CB -0.074 31.690 31.700 0.106 0.000 0.779 38 T N -3.532 111.141 114.554 0.199 0.000 2.881 38 T HA -0.177 4.173 4.350 0.001 0.000 0.270 38 T C 1.722 176.562 174.700 0.232 0.000 1.068 38 T CA 1.950 64.151 62.100 0.168 0.000 1.131 38 T CB -1.842 67.117 68.868 0.152 0.000 0.871 38 T HN 0.241 nan 8.240 nan 0.000 0.479 39 T N 0.097 114.849 114.554 0.330 0.000 2.962 39 T HA 0.025 4.376 4.350 0.001 0.000 0.270 39 T C 1.797 176.852 174.700 0.593 0.000 1.088 39 T CA 0.696 63.079 62.100 0.473 0.000 1.127 39 T CB -0.490 68.595 68.868 0.361 0.000 0.883 39 T HN 0.446 nan 8.240 nan 0.000 0.493 40 K N 1.294 121.945 120.400 0.418 0.000 2.362 40 K HA -0.060 4.260 4.320 0.001 0.000 0.200 40 K C 2.558 179.252 176.600 0.157 0.000 1.046 40 K CA 1.523 57.962 56.287 0.252 0.000 0.952 40 K CB -0.463 32.097 32.500 0.100 0.000 0.753 40 K HN 0.706 nan 8.250 nan 0.000 0.466 41 T N -1.736 112.852 114.554 0.055 0.000 2.977 41 T HA -0.159 4.191 4.350 0.001 0.000 0.271 41 T C 1.464 176.004 174.700 -0.266 0.000 1.105 41 T CA 0.951 62.953 62.100 -0.164 0.000 1.116 41 T CB -0.293 68.373 68.868 -0.336 0.000 0.878 41 T HN 0.188 nan 8.240 nan 0.000 0.509 42 Y N -0.197 120.164 120.300 0.100 0.000 2.500 42 Y HA 0.430 4.980 4.550 0.001 0.000 0.270 42 Y C 0.563 176.252 175.900 -0.352 0.000 1.134 42 Y CA -0.884 57.151 58.100 -0.108 0.000 1.293 42 Y CB 0.167 38.541 38.460 -0.143 0.000 1.063 42 Y HN 0.240 nan 8.280 nan 0.000 0.534 43 F N 0.310 120.246 119.950 -0.022 0.000 2.761 43 F HA 0.346 4.873 4.527 0.001 0.000 0.367 43 F C -1.737 173.964 175.800 -0.164 0.000 1.386 43 F CA -2.254 55.568 58.000 -0.297 0.000 1.177 43 F CB 0.486 39.071 39.000 -0.692 0.000 1.092 43 F HN -0.117 nan 8.300 nan 0.000 0.517 44 P HA -0.200 nan 4.420 nan 0.000 0.222 44 P C 1.153 178.563 177.300 0.185 0.000 1.147 44 P CA 1.621 64.800 63.100 0.132 0.000 0.790 44 P CB -0.156 31.602 31.700 0.098 0.000 0.780 45 H N -3.136 116.004 119.070 0.116 0.000 2.548 45 H HA 0.189 4.745 4.556 0.001 0.000 0.265 45 H C 0.146 175.658 175.328 0.306 0.000 0.969 45 H CA -0.512 55.639 56.048 0.172 0.000 1.155 45 H CB -0.755 29.102 29.762 0.158 0.000 1.394 45 H HN 0.004 nan 8.280 nan 0.000 0.570 46 F N 2.398 122.155 119.950 -0.322 0.000 2.397 46 F HA 0.207 4.734 4.527 0.000 0.000 0.331 46 F C 0.471 176.164 175.800 -0.178 0.000 1.090 46 F CA -1.672 56.166 58.000 -0.271 0.000 1.065 46 F CB 1.231 40.038 39.000 -0.322 0.000 1.184 46 F HN 0.003 nan 8.300 nan 0.000 0.499 47 D N 3.001 123.369 120.400 -0.053 0.000 2.371 47 D HA 0.141 4.781 4.640 0.001 0.000 0.256 47 D C 0.062 176.318 176.300 -0.074 0.000 1.193 47 D CA 0.384 54.346 54.000 -0.063 0.000 0.881 47 D CB 0.440 41.190 40.800 -0.084 0.000 1.143 47 D HN 0.504 nan 8.370 nan 0.000 0.473 48 L N 2.784 123.946 121.223 -0.102 0.000 2.910 48 L HA 0.167 4.508 4.340 0.001 0.000 0.252 48 L C 0.729 177.573 176.870 -0.044 0.000 1.195 48 L CA -0.370 54.361 54.840 -0.182 0.000 1.003 48 L CB -0.139 41.669 42.059 -0.419 0.000 1.328 48 L HN 0.318 nan 8.230 nan 0.000 0.540 49 S N -2.654 113.042 115.700 -0.007 0.000 2.707 49 S HA 0.278 4.749 4.470 0.001 0.000 0.276 49 S C -0.133 174.514 174.600 0.079 0.000 1.179 49 S CA -0.611 57.618 58.200 0.047 0.000 0.992 49 S CB 1.005 64.227 63.200 0.037 0.000 1.030 49 S HN 0.249 nan 8.310 nan 0.000 0.554 50 H N -0.093 118.990 119.070 0.022 0.000 3.034 50 H HA 0.391 4.947 4.556 0.001 0.000 0.324 50 H C 1.556 176.897 175.328 0.020 0.000 1.015 50 H CA 1.547 57.612 56.048 0.028 0.000 1.429 50 H CB -0.254 29.520 29.762 0.021 0.000 1.429 50 H HN 1.227 nan 8.280 nan 0.000 0.585 51 G N 3.234 111.678 108.800 -0.592 0.000 2.148 51 G HA2 -0.322 3.638 3.960 0.001 0.000 0.254 51 G HA3 -0.322 3.638 3.960 0.001 0.000 0.254 51 G C 0.455 175.251 174.900 -0.173 0.000 0.981 51 G CA 0.495 45.344 45.100 -0.418 0.000 0.670 51 G HN 0.917 nan 8.290 nan 0.000 0.528 52 S N 0.142 115.778 115.700 -0.108 0.000 2.575 52 S HA 0.487 4.957 4.470 0.001 0.000 0.295 52 S C 1.905 176.455 174.600 -0.083 0.000 1.267 52 S CA 0.726 58.878 58.200 -0.081 0.000 1.074 52 S CB 0.830 63.995 63.200 -0.059 0.000 0.829 52 S HN 1.669 nan 8.310 nan 0.000 0.497 53 A N 4.704 127.466 122.820 -0.098 0.000 1.930 53 A HA -0.100 4.220 4.320 0.001 0.000 0.217 53 A C 2.144 179.654 177.584 -0.123 0.000 1.175 53 A CA 1.613 53.595 52.037 -0.091 0.000 0.627 53 A CB -0.660 18.288 19.000 -0.087 0.000 0.815 53 A HN 0.937 nan 8.150 nan 0.000 0.443 54 Q N -0.626 119.032 119.800 -0.238 0.000 2.079 54 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 54 Q C 2.107 177.980 176.000 -0.212 0.000 0.974 54 Q CA 1.660 57.188 55.803 -0.460 0.000 0.840 54 Q CB -0.256 27.830 28.738 -1.087 0.000 0.898 54 Q HN 0.492 nan 8.270 nan 0.000 0.430 55 V N 1.126 121.015 119.914 -0.042 0.000 2.358 55 V HA -0.246 3.874 4.120 0.001 0.000 0.246 55 V C 2.052 178.245 176.094 0.166 0.000 1.047 55 V CA 1.607 64.020 62.300 0.189 0.000 1.035 55 V CB -0.431 31.510 31.823 0.198 0.000 0.658 55 V HN 0.289 nan 8.190 nan 0.000 0.452 56 K N 0.315 120.758 120.400 0.072 0.000 2.063 56 K HA -0.147 4.173 4.320 0.001 0.000 0.208 56 K C 2.242 178.891 176.600 0.081 0.000 1.048 56 K CA 1.630 57.954 56.287 0.061 0.000 0.928 56 K CB -0.665 31.843 32.500 0.013 0.000 0.713 56 K HN 0.566 nan 8.250 nan 0.000 0.442 57 G N 0.088 108.935 108.800 0.078 0.000 2.402 57 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 57 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 57 G C 1.321 176.327 174.900 0.176 0.000 1.162 57 G CA 0.912 46.071 45.100 0.097 0.000 0.777 57 G HN 0.329 nan 8.290 nan 0.000 0.539 58 H N 0.566 119.734 119.070 0.165 0.000 2.395 58 H HA 0.055 4.612 4.556 0.001 0.000 0.299 58 H C 2.705 178.157 175.328 0.207 0.000 1.070 58 H CA 1.509 57.714 56.048 0.262 0.000 1.356 58 H CB -0.372 29.671 29.762 0.468 0.000 1.401 58 H HN 0.250 nan 8.280 nan 0.000 0.524 59 G N 0.324 109.243 108.800 0.199 0.000 2.442 59 G HA2 -0.302 3.658 3.960 0.001 0.000 0.219 59 G HA3 -0.302 3.658 3.960 0.001 0.000 0.219 59 G C 1.695 176.646 174.900 0.086 0.000 1.141 59 G CA 0.750 45.928 45.100 0.130 0.000 0.763 59 G HN 0.379 nan 8.290 nan 0.000 0.554 60 K N 0.531 120.973 120.400 0.070 0.000 2.057 60 K HA -0.095 4.225 4.320 0.001 0.000 0.207 60 K C 2.505 179.132 176.600 0.044 0.000 1.049 60 K CA 1.326 57.645 56.287 0.053 0.000 0.931 60 K CB -0.157 32.368 32.500 0.043 0.000 0.714 60 K HN 0.235 nan 8.250 nan 0.000 0.440 61 K N 0.131 120.532 120.400 0.001 0.000 2.026 61 K HA -0.110 4.210 4.320 0.001 0.000 0.208 61 K C 2.066 178.656 176.600 -0.017 0.000 1.048 61 K CA 1.432 57.701 56.287 -0.030 0.000 0.929 61 K CB -0.119 32.309 32.500 -0.121 0.000 0.713 61 K HN -0.023 nan 8.250 nan 0.000 0.439 62 V N 1.562 121.448 119.914 -0.047 0.000 2.295 62 V HA -0.275 3.846 4.120 0.001 0.000 0.246 62 V C 2.403 178.564 176.094 0.112 0.000 1.049 62 V CA 2.080 64.398 62.300 0.030 0.000 1.024 62 V CB -0.738 31.114 31.823 0.050 0.000 0.648 62 V HN 0.378 nan 8.190 nan 0.000 0.447 63 A N -0.121 122.798 122.820 0.165 0.000 1.908 63 A HA -0.278 4.042 4.320 0.001 0.000 0.218 63 A C 1.986 179.740 177.584 0.283 0.000 1.181 63 A CA 2.168 54.388 52.037 0.305 0.000 0.627 63 A CB -0.684 18.468 19.000 0.253 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.445 64 D N -0.093 120.409 120.400 0.170 0.000 2.144 64 D HA -0.030 4.610 4.640 0.001 0.000 0.199 64 D C 2.193 178.570 176.300 0.129 0.000 0.984 64 D CA 1.443 55.531 54.000 0.146 0.000 0.834 64 D CB -0.373 40.485 40.800 0.096 0.000 0.955 64 D HN 0.436 nan 8.370 nan 0.000 0.465 65 A N 0.370 123.250 122.820 0.100 0.000 1.930 65 A HA -0.081 4.239 4.320 0.001 0.000 0.217 65 A C 2.343 179.957 177.584 0.050 0.000 1.175 65 A CA 0.765 52.846 52.037 0.072 0.000 0.627 65 A CB -0.634 18.402 19.000 0.061 0.000 0.815 65 A HN 0.203 nan 8.150 nan 0.000 0.443 66 L N -0.913 120.328 121.223 0.031 0.000 2.093 66 L HA -0.130 4.210 4.340 0.001 0.000 0.208 66 L C 2.744 179.520 176.870 -0.157 0.000 1.085 66 L CA 1.629 56.403 54.840 -0.110 0.000 0.755 66 L CB -0.882 40.989 42.059 -0.314 0.000 0.904 66 L HN 0.310 nan 8.230 nan 0.000 0.435 67 T N -0.561 114.038 114.554 0.075 0.000 2.746 67 T HA -0.205 4.146 4.350 0.001 0.000 0.267 67 T C 1.690 176.458 174.700 0.113 0.000 1.039 67 T CA 1.854 64.077 62.100 0.206 0.000 1.142 67 T CB -0.310 68.787 68.868 0.381 0.000 0.866 67 T HN 0.293 nan 8.240 nan 0.000 0.444 68 N N 1.128 119.902 118.700 0.124 0.000 2.188 68 N HA -0.017 4.723 4.740 0.001 0.000 0.184 68 N C 1.891 177.512 175.510 0.186 0.000 1.018 68 N CA 1.316 54.465 53.050 0.165 0.000 0.858 68 N CB -0.370 38.209 38.487 0.154 0.000 0.989 68 N HN 0.346 nan 8.380 nan 0.000 0.426 69 A N -0.113 122.785 122.820 0.129 0.000 1.902 69 A HA -0.068 4.252 4.320 0.001 0.000 0.217 69 A C 2.370 180.076 177.584 0.202 0.000 1.181 69 A CA 1.520 53.656 52.037 0.166 0.000 0.623 69 A CB -0.879 18.193 19.000 0.119 0.000 0.818 69 A HN 0.181 nan 8.150 nan 0.000 0.443 70 V N -0.152 119.812 119.914 0.083 0.000 2.343 70 V HA -0.250 3.870 4.120 0.001 0.000 0.247 70 V C 3.025 179.098 176.094 -0.035 0.000 1.051 70 V CA 1.917 64.167 62.300 -0.084 0.000 1.036 70 V CB -1.160 30.512 31.823 -0.252 0.000 0.654 70 V HN 0.610 nan 8.190 nan 0.000 0.451 71 A N -1.514 121.291 122.820 -0.026 0.000 2.019 71 A HA -0.171 4.149 4.320 0.001 0.000 0.219 71 A C 1.592 178.982 177.584 -0.324 0.000 1.164 71 A CA 1.299 53.244 52.037 -0.154 0.000 0.644 71 A CB -0.438 18.462 19.000 -0.167 0.000 0.805 71 A HN 0.701 nan 8.150 nan 0.000 0.449 72 H N -1.173 117.920 119.070 0.038 0.000 2.502 72 H HA 0.227 4.783 4.556 0.000 0.000 0.268 72 H C 1.101 176.457 175.328 0.047 0.000 1.177 72 H CA 0.023 56.093 56.048 0.036 0.000 0.961 72 H CB 0.433 30.214 29.762 0.031 0.000 1.737 72 H HN 0.212 nan 8.280 nan 0.000 0.569 73 V N 0.482 120.459 119.914 0.106 0.000 2.720 73 V HA -0.158 3.962 4.120 0.001 0.000 0.256 73 V C 1.108 177.262 176.094 0.101 0.000 1.082 73 V CA 1.797 64.172 62.300 0.126 0.000 1.101 73 V CB 0.095 31.964 31.823 0.076 0.000 0.693 73 V HN 0.427 nan 8.190 nan 0.000 0.479 74 D N -0.451 119.997 120.400 0.080 0.000 2.328 74 D HA 0.074 4.714 4.640 0.001 0.000 0.221 74 D C 0.320 176.658 176.300 0.063 0.000 1.072 74 D CA 0.465 54.502 54.000 0.061 0.000 0.850 74 D CB 0.529 41.356 40.800 0.046 0.000 0.922 74 D HN 0.525 nan 8.370 nan 0.000 0.516 75 D N -0.186 120.264 120.400 0.084 0.000 3.007 75 D HA 0.121 4.761 4.640 0.001 0.000 0.363 75 D C 1.514 177.837 176.300 0.039 0.000 1.474 75 D CA -0.073 53.962 54.000 0.057 0.000 0.767 75 D CB 0.146 40.986 40.800 0.068 0.000 1.227 75 D HN -0.181 nan 8.370 nan 0.000 0.471 76 M N -0.041 119.582 119.600 0.039 0.000 2.149 76 M HA -0.035 4.446 4.480 0.001 0.000 0.261 76 M C -0.821 175.463 176.300 -0.026 0.000 1.064 76 M CA 1.612 56.918 55.300 0.010 0.000 1.102 76 M CB -1.244 31.349 32.600 -0.011 0.000 1.369 76 M HN 0.085 nan 8.290 nan 0.000 0.408 77 P HA -0.128 nan 4.420 nan 0.000 0.216 77 P C 0.905 178.185 177.300 -0.034 0.000 1.150 77 P CA 1.241 64.319 63.100 -0.037 0.000 0.843 77 P CB -0.143 31.539 31.700 -0.030 0.000 0.787 78 N N -1.075 117.604 118.700 -0.035 0.000 2.305 78 N HA 0.013 4.753 4.740 0.001 0.000 0.179 78 N C 1.709 177.173 175.510 -0.076 0.000 1.019 78 N CA 1.114 54.136 53.050 -0.047 0.000 0.869 78 N CB -0.626 37.834 38.487 -0.045 0.000 1.000 78 N HN 0.014 nan 8.380 nan 0.000 0.431 79 A N 1.049 123.808 122.820 -0.102 0.000 1.972 79 A HA -0.009 4.312 4.320 0.001 0.000 0.219 79 A C 1.877 179.421 177.584 -0.067 0.000 1.169 79 A CA 0.964 52.910 52.037 -0.151 0.000 0.635 79 A CB -0.454 18.451 19.000 -0.157 0.000 0.810 79 A HN 0.207 nan 8.150 nan 0.000 0.446 80 L N -0.599 120.600 121.223 -0.040 0.000 2.685 80 L HA 0.126 4.467 4.340 0.001 0.000 0.233 80 L C 2.154 179.017 176.870 -0.011 0.000 1.173 80 L CA 0.198 55.026 54.840 -0.021 0.000 0.961 80 L CB 0.108 42.144 42.059 -0.038 0.000 1.217 80 L HN 0.378 nan 8.230 nan 0.000 0.478 81 S N 0.701 116.391 115.700 -0.016 0.000 2.359 81 S HA -0.223 4.247 4.470 0.001 0.000 0.224 81 S C 2.220 176.829 174.600 0.016 0.000 1.035 81 S CA 1.738 59.935 58.200 -0.005 0.000 1.018 81 S CB 0.111 63.305 63.200 -0.010 0.000 0.876 81 S HN 0.547 nan 8.310 nan 0.000 0.448 82 A N 0.801 123.634 122.820 0.021 0.000 1.930 82 A HA 0.024 4.344 4.320 0.001 0.000 0.217 82 A C 2.106 179.727 177.584 0.061 0.000 1.175 82 A CA 1.477 53.536 52.037 0.037 0.000 0.627 82 A CB -0.744 18.275 19.000 0.032 0.000 0.815 82 A HN 0.531 nan 8.150 nan 0.000 0.443 83 L N -0.492 120.779 121.223 0.080 0.000 2.156 83 L HA -0.040 4.300 4.340 0.001 0.000 0.208 83 L C 2.621 179.618 176.870 0.212 0.000 1.095 83 L CA 2.151 57.088 54.840 0.161 0.000 0.770 83 L CB -0.553 41.597 42.059 0.153 0.000 0.914 83 L HN 0.356 nan 8.230 nan 0.000 0.439 84 S N -0.877 114.878 115.700 0.091 0.000 2.368 84 S HA -0.190 4.280 4.470 0.001 0.000 0.225 84 S C 1.723 176.325 174.600 0.004 0.000 1.030 84 S CA 1.489 59.718 58.200 0.047 0.000 0.999 84 S CB -0.334 62.859 63.200 -0.012 0.000 0.844 84 S HN 0.536 nan 8.310 nan 0.000 0.459 85 D N 1.018 121.419 120.400 0.002 0.000 2.123 85 D HA -0.089 4.551 4.640 0.001 0.000 0.196 85 D C 1.920 178.196 176.300 -0.040 0.000 0.992 85 D CA 0.940 54.929 54.000 -0.019 0.000 0.833 85 D CB -0.514 40.340 40.800 0.091 0.000 0.954 85 D HN 0.366 nan 8.370 nan 0.000 0.455 86 L N 0.389 121.622 121.223 0.015 0.000 2.017 86 L HA -0.184 4.157 4.340 0.001 0.000 0.208 86 L C 2.048 178.855 176.870 -0.105 0.000 1.073 86 L CA 1.932 56.752 54.840 -0.033 0.000 0.745 86 L CB -0.510 41.528 42.059 -0.036 0.000 0.894 86 L HN 0.034 nan 8.230 nan 0.000 0.432 87 H N -0.865 118.190 119.070 -0.024 0.000 2.423 87 H HA 0.075 4.631 4.556 0.000 0.000 0.297 87 H C 2.135 177.307 175.328 -0.259 0.000 1.075 87 H CA 1.282 57.340 56.048 0.017 0.000 1.342 87 H CB -0.269 29.657 29.762 0.273 0.000 1.395 87 H HN 0.506 nan 8.280 nan 0.000 0.530 88 A N -0.223 122.335 122.820 -0.436 0.000 1.929 88 A HA -0.125 4.196 4.320 0.001 0.000 0.216 88 A C 1.396 178.492 177.584 -0.814 0.000 1.176 88 A CA 1.662 52.982 52.037 -1.195 0.000 0.628 88 A CB -0.250 18.089 19.000 -1.102 0.000 0.816 88 A HN 0.558 nan 8.150 nan 0.000 0.444 89 H N -2.707 116.210 119.070 -0.255 0.000 2.800 89 H HA 0.230 4.786 4.556 0.000 0.000 0.257 89 H C 1.951 177.206 175.328 -0.122 0.000 0.967 89 H CA 0.650 56.597 56.048 -0.167 0.000 1.192 89 H CB 0.505 30.200 29.762 -0.112 0.000 1.441 89 H HN 0.321 nan 8.280 nan 0.000 0.461 90 K N 0.960 121.351 120.400 -0.015 0.000 2.141 90 K HA 0.085 4.406 4.320 0.001 0.000 0.202 90 K C 1.472 178.031 176.600 -0.069 0.000 1.045 90 K CA 0.463 56.727 56.287 -0.038 0.000 0.971 90 K CB 0.428 32.901 32.500 -0.046 0.000 0.795 90 K HN 0.156 nan 8.250 nan 0.000 0.459 91 L N 0.046 121.206 121.223 -0.104 0.000 2.253 91 L HA 0.169 4.510 4.340 0.001 0.000 0.205 91 L C 0.489 177.347 176.870 -0.021 0.000 1.078 91 L CA 0.110 54.892 54.840 -0.097 0.000 0.805 91 L CB -0.066 41.881 42.059 -0.186 0.000 0.963 91 L HN 0.123 nan 8.230 nan 0.000 0.459 92 R N 0.179 120.645 120.500 -0.056 0.000 3.333 92 R HA -0.132 4.209 4.340 0.001 0.000 0.256 92 R C -0.564 175.845 176.300 0.182 0.000 1.010 92 R CA -0.161 55.933 56.100 -0.010 0.000 0.680 92 R CB -2.106 28.201 30.300 0.013 0.000 1.102 92 R HN 0.077 nan 8.270 nan 0.000 0.440 93 V N 1.255 121.266 119.914 0.161 0.000 2.521 93 V HA -0.021 4.099 4.120 0.001 0.000 0.286 93 V C 1.217 177.433 176.094 0.204 0.000 1.034 93 V CA -0.011 62.222 62.300 -0.111 0.000 1.045 93 V CB 1.095 32.742 31.823 -0.293 0.000 0.974 93 V HN 0.211 nan 8.190 nan 0.000 0.480 94 D N 6.690 127.188 120.400 0.162 0.000 2.458 94 D HA 0.036 4.676 4.640 0.001 0.000 0.243 94 D C -1.531 174.854 176.300 0.141 0.000 1.146 94 D CA -1.177 52.952 54.000 0.215 0.000 0.877 94 D CB 1.853 42.792 40.800 0.231 0.000 1.176 94 D HN 0.274 nan 8.370 nan 0.000 0.461 95 P HA -0.188 nan 4.420 nan 0.000 0.218 95 P C 1.519 178.879 177.300 0.100 0.000 1.146 95 P CA 0.973 64.041 63.100 -0.053 0.000 0.820 95 P CB 0.065 31.569 31.700 -0.326 0.000 0.778 96 V N -2.773 117.169 119.914 0.047 0.000 2.688 96 V HA -0.259 3.861 4.120 0.001 0.000 0.256 96 V C 1.498 177.597 176.094 0.007 0.000 1.084 96 V CA 2.142 64.455 62.300 0.022 0.000 1.103 96 V CB -1.857 29.974 31.823 0.014 0.000 0.688 96 V HN 0.066 nan 8.190 nan 0.000 0.480 97 N N 0.088 118.791 118.700 0.005 0.000 2.457 97 N HA 0.111 4.851 4.740 0.001 0.000 0.180 97 N C 1.342 176.725 175.510 -0.212 0.000 1.050 97 N CA 1.205 54.178 53.050 -0.128 0.000 0.906 97 N CB -0.360 38.000 38.487 -0.212 0.000 0.968 97 N HN 0.545 nan 8.380 nan 0.000 0.445 98 F N 1.677 121.543 119.950 -0.139 0.000 2.234 98 F HA -0.092 4.436 4.527 0.001 0.000 0.299 98 F C 2.186 177.911 175.800 -0.125 0.000 1.087 98 F CA 0.871 58.786 58.000 -0.141 0.000 1.340 98 F CB -0.240 38.655 39.000 -0.175 0.000 1.031 98 F HN 0.102 nan 8.300 nan 0.000 0.500 99 K N 0.614 121.030 120.400 0.025 0.000 2.211 99 K HA -0.098 4.223 4.320 0.001 0.000 0.203 99 K C 1.685 178.228 176.600 -0.095 0.000 1.050 99 K CA 1.390 57.659 56.287 -0.031 0.000 0.945 99 K CB -0.561 31.907 32.500 -0.054 0.000 0.732 99 K HN 0.316 nan 8.250 nan 0.000 0.451 100 L N 0.476 121.577 121.223 -0.204 0.000 2.044 100 L HA -0.087 4.253 4.340 0.001 0.000 0.205 100 L C 2.486 179.285 176.870 -0.118 0.000 1.075 100 L CA 0.339 54.959 54.840 -0.367 0.000 0.747 100 L CB -0.523 41.204 42.059 -0.554 0.000 0.903 100 L HN 0.147 nan 8.230 nan 0.000 0.435 101 L N -0.362 120.795 121.223 -0.110 0.000 2.083 101 L HA -0.139 4.202 4.340 0.001 0.000 0.209 101 L C 2.589 179.459 176.870 -0.000 0.000 1.083 101 L CA 1.660 56.459 54.840 -0.068 0.000 0.752 101 L CB -0.551 41.436 42.059 -0.120 0.000 0.899 101 L HN 0.078 nan 8.230 nan 0.000 0.433 102 S N -1.285 114.425 115.700 0.017 0.000 2.359 102 S HA -0.284 4.186 4.470 0.001 0.000 0.224 102 S C 1.955 176.618 174.600 0.105 0.000 1.035 102 S CA 1.518 59.752 58.200 0.058 0.000 1.018 102 S CB -0.602 62.630 63.200 0.053 0.000 0.876 102 S HN 0.759 nan 8.310 nan 0.000 0.448 103 H N 0.529 119.616 119.070 0.028 0.000 2.353 103 H HA -0.065 4.491 4.556 0.001 0.000 0.300 103 H C 2.109 177.489 175.328 0.087 0.000 1.090 103 H CA 1.783 57.874 56.048 0.072 0.000 1.327 103 H CB -0.734 29.067 29.762 0.066 0.000 1.383 103 H HN 0.376 nan 8.280 nan 0.000 0.508 104 C N 0.018 119.319 119.300 0.001 0.000 2.435 104 C HA -0.028 4.432 4.460 0.001 0.000 0.279 104 C C 2.930 177.875 174.990 -0.074 0.000 1.321 104 C CA 0.704 59.683 59.018 -0.065 0.000 1.752 104 C CB -1.120 26.643 27.740 0.040 0.000 1.959 104 C HN 0.546 nan 8.230 nan 0.000 0.500 105 L N 0.147 121.366 121.223 -0.007 0.000 2.056 105 L HA -0.144 4.196 4.340 0.001 0.000 0.207 105 L C 2.564 179.444 176.870 0.017 0.000 1.078 105 L CA 1.357 56.228 54.840 0.051 0.000 0.749 105 L CB -0.525 41.606 42.059 0.120 0.000 0.901 105 L HN 0.357 nan 8.230 nan 0.000 0.433 106 L N -1.114 120.107 121.223 -0.003 0.000 2.046 106 L HA -0.216 4.124 4.340 0.001 0.000 0.208 106 L C 2.531 179.222 176.870 -0.298 0.000 1.077 106 L CA 0.958 55.777 54.840 -0.036 0.000 0.747 106 L CB -0.578 41.526 42.059 0.075 0.000 0.896 106 L HN 0.083 nan 8.230 nan 0.000 0.432 107 V N -0.532 119.186 119.914 -0.327 0.000 2.343 107 V HA -0.287 3.834 4.120 0.001 0.000 0.247 107 V C 2.563 178.452 176.094 -0.342 0.000 1.051 107 V CA 2.344 64.424 62.300 -0.368 0.000 1.036 107 V CB -0.732 30.882 31.823 -0.347 0.000 0.654 107 V HN 0.486 nan 8.190 nan 0.000 0.451 108 T N 0.545 114.955 114.554 -0.241 0.000 2.684 108 T HA -0.159 4.191 4.350 0.001 0.000 0.267 108 T C 1.895 176.425 174.700 -0.283 0.000 1.036 108 T CA 1.677 63.656 62.100 -0.202 0.000 1.148 108 T CB -0.343 68.464 68.868 -0.101 0.000 0.863 108 T HN 0.301 nan 8.240 nan 0.000 0.436 109 L N 0.810 121.869 121.223 -0.272 0.000 2.042 109 L HA -0.154 4.186 4.340 0.001 0.000 0.210 109 L C 3.074 179.617 176.870 -0.546 0.000 1.076 109 L CA 1.362 56.034 54.840 -0.280 0.000 0.749 109 L CB -0.764 41.266 42.059 -0.048 0.000 0.893 109 L HN 0.255 nan 8.230 nan 0.000 0.432 110 A N 0.054 122.274 122.820 -0.999 0.000 1.908 110 A HA -0.177 4.143 4.320 0.001 0.000 0.218 110 A C 2.479 179.742 177.584 -0.535 0.000 1.181 110 A CA 1.803 53.144 52.037 -1.161 0.000 0.627 110 A CB -0.689 17.621 19.000 -1.150 0.000 0.818 110 A HN 0.418 nan 8.150 nan 0.000 0.445 111 A N -2.109 120.426 122.820 -0.474 0.000 2.066 111 A HA -0.086 4.235 4.320 0.001 0.000 0.218 111 A C 1.861 179.110 177.584 -0.558 0.000 1.157 111 A CA 1.343 53.103 52.037 -0.462 0.000 0.670 111 A CB -0.569 18.134 19.000 -0.494 0.000 0.804 111 A HN 0.679 nan 8.150 nan 0.000 0.453 112 H N -1.853 116.996 119.070 -0.369 0.000 2.874 112 H HA 0.337 4.893 4.556 0.001 0.000 0.264 112 H C -0.195 175.025 175.328 -0.180 0.000 1.007 112 H CA 0.203 56.057 56.048 -0.323 0.000 1.207 112 H CB 0.516 29.916 29.762 -0.603 0.000 1.487 112 H HN 0.291 nan 8.280 nan 0.000 0.505 113 L N 3.124 124.313 121.223 -0.056 0.000 2.679 113 L HA 0.196 4.536 4.340 0.001 0.000 0.238 113 L C -1.622 175.277 176.870 0.049 0.000 1.330 113 L CA -1.359 53.498 54.840 0.028 0.000 0.935 113 L CB 1.490 43.603 42.059 0.090 0.000 1.243 113 L HN -0.056 nan 8.230 nan 0.000 0.484 114 P HA -0.202 nan 4.420 nan 0.000 0.215 114 P C 1.390 178.730 177.300 0.066 0.000 1.157 114 P CA 1.448 64.567 63.100 0.030 0.000 0.868 114 P CB 0.496 32.196 31.700 -0.001 0.000 0.788 115 A N 0.543 123.397 122.820 0.056 0.000 1.930 115 A HA -0.121 4.200 4.320 0.001 0.000 0.215 115 A C 2.066 179.695 177.584 0.074 0.000 1.176 115 A CA 1.272 53.342 52.037 0.055 0.000 0.632 115 A CB -0.696 18.327 19.000 0.039 0.000 0.819 115 A HN 0.191 nan 8.150 nan 0.000 0.445 116 E N -0.931 119.328 120.200 0.098 0.000 2.250 116 E HA -0.005 4.345 4.350 0.001 0.000 0.192 116 E C 0.385 177.075 176.600 0.151 0.000 0.986 116 E CA 0.061 56.526 56.400 0.108 0.000 0.849 116 E CB -0.616 29.148 29.700 0.107 0.000 0.797 116 E HN 0.496 nan 8.360 nan 0.000 0.482 117 F N 4.447 124.410 119.950 0.022 0.000 2.705 117 F HA 0.075 4.603 4.527 0.001 0.000 0.355 117 F C 0.417 176.245 175.800 0.047 0.000 1.172 117 F CA -0.387 57.628 58.000 0.025 0.000 1.332 117 F CB -0.543 38.447 39.000 -0.017 0.000 1.621 117 F HN -0.196 nan 8.300 nan 0.000 0.605 118 T N 0.127 114.645 114.554 -0.060 0.000 2.766 118 T HA 0.183 4.534 4.350 0.001 0.000 0.295 118 T C -1.495 173.112 174.700 -0.155 0.000 1.024 118 T CA -1.425 60.637 62.100 -0.064 0.000 1.018 118 T CB 1.038 69.887 68.868 -0.032 0.000 1.002 118 T HN 0.084 nan 8.240 nan 0.000 0.532 119 P HA -0.056 nan 4.420 nan 0.000 0.215 119 P C 1.699 178.925 177.300 -0.123 0.000 1.153 119 P CA 1.602 64.644 63.100 -0.096 0.000 0.853 119 P CB -0.337 31.328 31.700 -0.058 0.000 0.788 120 A N -0.758 122.009 122.820 -0.088 0.000 1.902 120 A HA -0.152 4.168 4.320 0.001 0.000 0.217 120 A C 2.337 179.875 177.584 -0.076 0.000 1.181 120 A CA 1.787 53.781 52.037 -0.071 0.000 0.623 120 A CB -1.660 17.313 19.000 -0.045 0.000 0.818 120 A HN 0.038 nan 8.150 nan 0.000 0.443 121 V N -0.537 119.317 119.914 -0.100 0.000 2.358 121 V HA -0.276 3.844 4.120 0.001 0.000 0.246 121 V C 2.392 178.404 176.094 -0.136 0.000 1.047 121 V CA 2.193 64.437 62.300 -0.093 0.000 1.035 121 V CB -1.050 30.729 31.823 -0.074 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.336 119.094 119.070 -0.521 0.000 2.319 122 H HA -0.232 4.325 4.556 0.001 0.000 0.297 122 H C 2.257 177.480 175.328 -0.174 0.000 1.097 122 H CA 1.606 57.296 56.048 -0.597 0.000 1.285 122 H CB 0.072 29.343 29.762 -0.818 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.119 122.894 122.820 -0.075 0.000 1.902 123 A HA -0.182 4.138 4.320 0.001 0.000 0.217 123 A C 2.607 180.200 177.584 0.016 0.000 1.181 123 A CA 1.859 53.852 52.037 -0.073 0.000 0.623 123 A CB -0.789 18.151 19.000 -0.102 0.000 0.818 123 A HN 0.515 nan 8.150 nan 0.000 0.443 124 S N -0.119 115.593 115.700 0.019 0.000 2.368 124 S HA -0.086 4.384 4.470 0.001 0.000 0.225 124 S C 1.822 176.493 174.600 0.118 0.000 1.030 124 S CA 1.461 59.691 58.200 0.051 0.000 0.999 124 S CB -0.468 62.745 63.200 0.021 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 1.126 122.433 121.223 0.141 0.000 2.083 125 L HA -0.157 4.184 4.340 0.001 0.000 0.209 125 L C 2.363 179.394 176.870 0.268 0.000 1.083 125 L CA 1.383 56.365 54.840 0.237 0.000 0.752 125 L CB -0.529 41.695 42.059 0.275 0.000 0.899 125 L HN 0.261 nan 8.230 nan 0.000 0.433 126 D N 0.100 120.637 120.400 0.228 0.000 2.117 126 D HA -0.181 4.460 4.640 0.001 0.000 0.198 126 D C 2.181 178.555 176.300 0.124 0.000 0.982 126 D CA 1.286 55.401 54.000 0.191 0.000 0.828 126 D CB 0.174 41.085 40.800 0.185 0.000 0.967 126 D HN 0.093 nan 8.370 nan 0.000 0.464 127 K N -0.775 119.691 120.400 0.110 0.000 2.057 127 K HA -0.137 4.183 4.320 0.001 0.000 0.207 127 K C 2.075 178.733 176.600 0.096 0.000 1.049 127 K CA 1.028 57.362 56.287 0.077 0.000 0.931 127 K CB -0.371 32.170 32.500 0.068 0.000 0.714 127 K HN 0.208 nan 8.250 nan 0.000 0.440 128 F N 1.850 121.799 119.950 -0.000 0.000 2.102 128 F HA -0.175 4.352 4.527 0.000 0.000 0.298 128 F C 1.712 177.493 175.800 -0.033 0.000 1.105 128 F CA 1.377 59.364 58.000 -0.023 0.000 1.239 128 F CB -0.216 38.766 39.000 -0.029 0.000 0.991 128 F HN -0.107 nan 8.300 nan 0.000 0.474 129 L N -0.108 121.054 121.223 -0.103 0.000 2.141 129 L HA -0.118 4.222 4.340 0.001 0.000 0.209 129 L C 2.799 179.562 176.870 -0.179 0.000 1.094 129 L CA 0.929 55.639 54.840 -0.216 0.000 0.763 129 L CB -1.157 40.904 42.059 0.002 0.000 0.908 129 L HN 0.268 nan 8.230 nan 0.000 0.437 130 A N -0.497 122.267 122.820 -0.093 0.000 1.902 130 A HA -0.194 4.126 4.320 0.001 0.000 0.217 130 A C 2.518 180.014 177.584 -0.147 0.000 1.181 130 A CA 2.135 54.118 52.037 -0.090 0.000 0.623 130 A CB -0.547 18.427 19.000 -0.043 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 S N -0.504 115.093 115.700 -0.173 0.000 2.368 131 S HA -0.111 4.360 4.470 0.001 0.000 0.224 131 S C 1.901 176.345 174.600 -0.259 0.000 1.029 131 S CA 1.323 59.413 58.200 -0.184 0.000 0.988 131 S CB -0.451 62.666 63.200 -0.139 0.000 0.838 131 S HN 0.342 nan 8.310 nan 0.000 0.462 132 V N 1.731 121.406 119.914 -0.398 0.000 2.332 132 V HA -0.180 3.941 4.120 0.001 0.000 0.248 132 V C 2.440 178.364 176.094 -0.282 0.000 1.055 132 V CA 1.931 64.001 62.300 -0.382 0.000 1.038 132 V CB -0.911 30.595 31.823 -0.528 0.000 0.651 132 V HN 0.423 nan 8.190 nan 0.000 0.450 133 S N -0.509 115.041 115.700 -0.249 0.000 2.368 133 S HA -0.202 4.269 4.470 0.001 0.000 0.225 133 S C 2.090 176.441 174.600 -0.414 0.000 1.030 133 S CA 1.939 59.970 58.200 -0.281 0.000 0.999 133 S CB -0.405 62.719 63.200 -0.127 0.000 0.844 133 S HN 0.691 nan 8.310 nan 0.000 0.459 134 T N 2.059 116.441 114.554 -0.287 0.000 2.708 134 T HA -0.063 4.287 4.350 0.001 0.000 0.266 134 T C 1.943 176.491 174.700 -0.254 0.000 1.037 134 T CA 1.251 63.196 62.100 -0.257 0.000 1.146 134 T CB -0.433 68.331 68.868 -0.174 0.000 0.865 134 T HN 0.178 nan 8.240 nan 0.000 0.435 135 V N 1.599 121.380 119.914 -0.223 0.000 2.287 135 V HA -0.115 4.005 4.120 0.001 0.000 0.248 135 V C 2.442 178.413 176.094 -0.205 0.000 1.053 135 V CA 1.482 63.676 62.300 -0.178 0.000 1.027 135 V CB -0.648 31.089 31.823 -0.144 0.000 0.646 135 V HN 0.460 nan 8.190 nan 0.000 0.447 136 L N 0.595 121.636 121.223 -0.303 0.000 2.362 136 L HA -0.092 4.248 4.340 0.001 0.000 0.219 136 L C 2.123 178.769 176.870 -0.373 0.000 1.134 136 L CA 1.746 56.386 54.840 -0.333 0.000 0.807 136 L CB -0.697 41.100 42.059 -0.438 0.000 0.927 136 L HN 0.591 nan 8.230 nan 0.000 0.447 137 T N -5.512 108.730 114.554 -0.519 0.000 3.134 137 T HA 0.057 4.407 4.350 0.001 0.000 0.260 137 T C 1.583 176.155 174.700 -0.214 0.000 1.027 137 T CA 0.338 62.108 62.100 -0.551 0.000 0.913 137 T CB 0.177 68.487 68.868 -0.929 0.000 1.046 137 T HN 0.275 nan 8.240 nan 0.000 0.553 138 S N 1.593 117.225 115.700 -0.114 0.000 2.489 138 S HA 0.112 4.582 4.470 0.001 0.000 0.228 138 S C 1.419 176.027 174.600 0.013 0.000 0.995 138 S CA -0.022 58.140 58.200 -0.062 0.000 0.934 138 S CB -0.352 62.806 63.200 -0.070 0.000 0.771 138 S HN 0.541 nan 8.310 nan 0.000 0.522 139 K N -0.394 120.043 120.400 0.060 0.000 2.455 139 K HA 0.289 4.609 4.320 0.001 0.000 0.206 139 K C 0.121 176.738 176.600 0.029 0.000 1.027 139 K CA -0.234 56.073 56.287 0.033 0.000 1.113 139 K CB 0.081 32.560 32.500 -0.035 0.000 0.850 139 K HN 0.232 nan 8.250 nan 0.000 0.503 140 Y N 1.961 122.197 120.300 -0.107 0.000 2.293 140 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 140 Y C 1.015 176.925 175.900 0.017 0.000 1.137 140 Y CA 0.819 58.875 58.100 -0.073 0.000 1.202 140 Y CB 0.212 38.632 38.460 -0.066 0.000 0.990 140 Y HN 0.109 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.601 120.500 0.168 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.169 56.100 0.115 0.000 0.921 141 R CB 0.000 30.360 30.300 0.099 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535