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 1xzu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVGPVNFKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 3.744 124.986 121.223 0.032 0.000 2.410 2 L HA 0.601 4.945 4.340 0.008 0.000 0.273 2 L C 1.323 178.208 176.870 0.024 0.000 1.144 2 L CA -0.310 54.555 54.840 0.042 0.000 0.863 2 L CB 1.154 43.259 42.059 0.076 0.000 1.140 2 L HN 1.055 nan 8.230 nan 0.000 0.463 3 S N 3.344 119.054 115.700 0.017 0.000 2.645 3 S HA 0.374 4.849 4.470 0.008 0.000 0.266 3 S C -1.846 172.756 174.600 0.004 0.000 1.258 3 S CA -1.197 57.007 58.200 0.007 0.000 0.990 3 S CB 1.319 64.521 63.200 0.003 0.000 0.967 3 S HN 0.394 nan 8.310 nan 0.000 0.556 4 P HA 0.017 nan 4.420 nan 0.000 0.217 4 P C 1.528 178.824 177.300 -0.007 0.000 1.150 4 P CA 1.780 64.877 63.100 -0.004 0.000 0.832 4 P CB -0.261 31.437 31.700 -0.004 0.000 0.787 5 A N 0.055 122.871 122.820 -0.006 0.000 1.877 5 A HA -0.230 4.094 4.320 0.008 0.000 0.216 5 A C 2.046 179.624 177.584 -0.010 0.000 1.186 5 A CA 2.078 54.110 52.037 -0.008 0.000 0.620 5 A CB -1.499 17.496 19.000 -0.008 0.000 0.822 5 A HN 0.081 nan 8.150 nan 0.000 0.443 6 D N 0.062 120.459 120.400 -0.005 0.000 2.106 6 D HA -0.170 4.475 4.640 0.008 0.000 0.191 6 D C 1.936 178.221 176.300 -0.025 0.000 0.997 6 D CA 1.731 55.730 54.000 -0.002 0.000 0.834 6 D CB -0.351 40.460 40.800 0.020 0.000 0.956 6 D HN 0.548 nan 8.370 nan 0.000 0.448 7 K N 0.103 120.488 120.400 -0.025 0.000 2.103 7 K HA -0.083 4.242 4.320 0.008 0.000 0.207 7 K C 2.208 178.769 176.600 -0.065 0.000 1.048 7 K CA 1.159 57.413 56.287 -0.055 0.000 0.930 7 K CB -0.282 32.199 32.500 -0.030 0.000 0.716 7 K HN 0.083 nan 8.250 nan 0.000 0.444 8 T N 1.582 116.113 114.554 -0.037 0.000 2.643 8 T HA -0.112 4.243 4.350 0.008 0.000 0.264 8 T C 1.624 176.309 174.700 -0.025 0.000 1.045 8 T CA 1.419 63.502 62.100 -0.027 0.000 1.155 8 T CB -0.327 68.532 68.868 -0.016 0.000 0.863 8 T HN 0.192 nan 8.240 nan 0.000 0.420 9 N N 0.988 119.674 118.700 -0.022 0.000 2.037 9 N HA -0.109 4.636 4.740 0.008 0.000 0.196 9 N C 1.972 177.475 175.510 -0.012 0.000 1.034 9 N CA 0.963 54.006 53.050 -0.011 0.000 0.861 9 N CB -1.024 37.457 38.487 -0.010 0.000 1.039 9 N HN 0.165 nan 8.380 nan 0.000 0.427 10 V N 1.580 121.454 119.914 -0.066 0.000 2.287 10 V HA -0.220 3.905 4.120 0.008 0.000 0.248 10 V C 2.242 178.283 176.094 -0.089 0.000 1.053 10 V CA 1.570 63.779 62.300 -0.151 0.000 1.027 10 V CB -0.350 31.219 31.823 -0.424 0.000 0.646 10 V HN 0.354 nan 8.190 nan 0.000 0.447 11 K N -0.224 120.125 120.400 -0.084 0.000 2.097 11 K HA -0.130 4.195 4.320 0.008 0.000 0.206 11 K C 2.271 178.895 176.600 0.040 0.000 1.049 11 K CA 1.371 57.645 56.287 -0.021 0.000 0.933 11 K CB -0.363 32.114 32.500 -0.038 0.000 0.717 11 K HN 0.496 nan 8.250 nan 0.000 0.442 12 A N 1.753 124.591 122.820 0.029 0.000 1.835 12 A HA -0.139 4.186 4.320 0.008 0.000 0.215 12 A C 2.432 180.057 177.584 0.069 0.000 1.199 12 A CA 1.964 54.025 52.037 0.040 0.000 0.615 12 A CB -0.948 18.069 19.000 0.028 0.000 0.838 12 A HN 0.316 nan 8.150 nan 0.000 0.444 13 A N -1.694 121.183 122.820 0.095 0.000 1.892 13 A HA -0.257 4.068 4.320 0.008 0.000 0.218 13 A C 2.183 179.863 177.584 0.160 0.000 1.188 13 A CA 1.649 53.769 52.037 0.139 0.000 0.631 13 A CB -1.023 18.088 19.000 0.185 0.000 0.822 13 A HN 0.840 nan 8.150 nan 0.000 0.447 14 W N 0.527 121.830 121.300 0.004 0.000 2.436 14 W HA -0.074 4.591 4.660 0.009 0.000 0.284 14 W C 2.162 178.686 176.519 0.009 0.000 1.225 14 W CA 1.182 58.533 57.345 0.010 0.000 1.271 14 W CB -0.397 29.045 29.460 -0.031 0.000 1.114 14 W HN 0.421 nan 8.180 nan 0.000 0.559 15 G N 1.080 109.943 108.800 0.106 0.000 2.469 15 G HA2 -0.298 3.666 3.960 0.008 0.000 0.219 15 G HA3 -0.298 3.666 3.960 0.008 0.000 0.219 15 G C 1.589 176.466 174.900 -0.037 0.000 1.150 15 G CA 0.844 45.963 45.100 0.031 0.000 0.763 15 G HN 0.058 nan 8.290 nan 0.000 0.561 16 K N 0.304 120.686 120.400 -0.030 0.000 2.217 16 K HA 0.070 4.395 4.320 0.008 0.000 0.202 16 K C 2.595 179.146 176.600 -0.082 0.000 1.051 16 K CA 0.349 56.619 56.287 -0.028 0.000 0.952 16 K CB -0.603 31.906 32.500 0.016 0.000 0.736 16 K HN 0.286 nan 8.250 nan 0.000 0.453 17 V N 0.933 120.710 119.914 -0.228 0.000 2.252 17 V HA -0.260 3.865 4.120 0.008 0.000 0.249 17 V C 1.896 177.761 176.094 -0.382 0.000 1.056 17 V CA 2.036 64.077 62.300 -0.432 0.000 1.022 17 V CB -1.235 29.973 31.823 -1.025 0.000 0.641 17 V HN 0.602 nan 8.190 nan 0.000 0.445 18 G N 0.034 108.625 108.800 -0.349 0.000 2.672 18 G HA2 -0.386 3.579 3.960 0.008 0.000 0.324 18 G HA3 -0.386 3.579 3.960 0.008 0.000 0.324 18 G C 1.160 175.868 174.900 -0.319 0.000 1.286 18 G CA 0.956 45.906 45.100 -0.250 0.000 1.004 18 G HN 1.291 nan 8.290 nan 0.000 0.548 19 A N -0.888 121.715 122.820 -0.361 0.000 2.225 19 A HA 0.059 4.384 4.320 0.008 0.000 0.215 19 A C 1.736 178.957 177.584 -0.606 0.000 1.164 19 A CA 2.117 53.889 52.037 -0.443 0.000 0.710 19 A CB -0.549 18.192 19.000 -0.432 0.000 0.780 19 A HN 0.732 nan 8.150 nan 0.000 0.473 20 H N -1.436 117.373 119.070 -0.436 0.000 2.575 20 H HA 0.300 4.860 4.556 0.008 0.000 0.267 20 H C 2.301 177.110 175.328 -0.865 0.000 0.966 20 H CA 0.596 56.244 56.048 -0.665 0.000 1.165 20 H CB -0.149 29.029 29.762 -0.973 0.000 1.433 20 H HN 0.534 nan 8.280 nan 0.000 0.544 21 A N 1.392 123.858 122.820 -0.590 0.000 1.927 21 A HA -0.207 4.117 4.320 0.008 0.000 0.220 21 A C 2.758 180.244 177.584 -0.163 0.000 1.185 21 A CA 1.927 53.712 52.037 -0.420 0.000 0.639 21 A CB -1.254 17.636 19.000 -0.182 0.000 0.820 21 A HN 0.465 nan 8.150 nan 0.000 0.451 22 G N -0.508 108.218 108.800 -0.124 0.000 2.446 22 G HA2 -0.248 3.717 3.960 0.008 0.000 0.217 22 G HA3 -0.248 3.717 3.960 0.008 0.000 0.217 22 G C 1.400 176.290 174.900 -0.016 0.000 1.168 22 G CA 1.046 46.123 45.100 -0.038 0.000 0.771 22 G HN 0.714 nan 8.290 nan 0.000 0.551 23 E N -0.338 119.831 120.200 -0.052 0.000 2.110 23 E HA -0.136 4.218 4.350 0.008 0.000 0.193 23 E C 2.278 178.970 176.600 0.153 0.000 0.988 23 E CA 0.989 57.411 56.400 0.037 0.000 0.804 23 E CB -0.224 29.508 29.700 0.053 0.000 0.745 23 E HN 0.528 nan 8.360 nan 0.000 0.458 24 Y N 0.727 120.955 120.300 -0.120 0.000 2.263 24 Y HA 0.006 4.561 4.550 0.008 0.000 0.292 24 Y C 2.566 178.444 175.900 -0.037 0.000 1.130 24 Y CA 0.724 58.737 58.100 -0.145 0.000 1.179 24 Y CB -1.359 36.976 38.460 -0.209 0.000 0.998 24 Y HN 0.047 nan 8.280 nan 0.000 0.532 25 G N 0.303 109.198 108.800 0.158 0.000 2.545 25 G HA2 -0.277 3.688 3.960 0.008 0.000 0.217 25 G HA3 -0.277 3.688 3.960 0.008 0.000 0.217 25 G C 2.041 176.977 174.900 0.060 0.000 1.218 25 G CA 1.913 47.078 45.100 0.109 0.000 0.787 25 G HN 0.444 nan 8.290 nan 0.000 0.571 26 A N 0.635 123.490 122.820 0.058 0.000 1.915 26 A HA -0.223 4.102 4.320 0.008 0.000 0.220 26 A C 2.226 179.834 177.584 0.040 0.000 1.198 26 A CA 2.427 54.495 52.037 0.052 0.000 0.647 26 A CB -0.698 18.331 19.000 0.049 0.000 0.825 26 A HN 0.551 nan 8.150 nan 0.000 0.456 27 E N -0.508 119.725 120.200 0.056 0.000 2.106 27 E HA -0.089 4.266 4.350 0.008 0.000 0.192 27 E C 2.154 178.754 176.600 0.001 0.000 0.984 27 E CA 0.934 57.361 56.400 0.046 0.000 0.806 27 E CB -0.251 29.483 29.700 0.056 0.000 0.750 27 E HN 0.569 nan 8.360 nan 0.000 0.458 28 A N 1.099 123.914 122.820 -0.008 0.000 1.902 28 A HA -0.136 4.188 4.320 0.008 0.000 0.217 28 A C 2.191 179.699 177.584 -0.127 0.000 1.181 28 A CA 0.937 52.949 52.037 -0.043 0.000 0.623 28 A CB -0.594 18.405 19.000 -0.003 0.000 0.818 28 A HN 0.298 nan 8.150 nan 0.000 0.443 29 L N -0.843 120.275 121.223 -0.175 0.000 2.017 29 L HA -0.217 4.128 4.340 0.008 0.000 0.208 29 L C 2.714 179.253 176.870 -0.553 0.000 1.073 29 L CA 1.915 56.479 54.840 -0.459 0.000 0.745 29 L CB -0.476 41.399 42.059 -0.307 0.000 0.894 29 L HN 0.603 nan 8.230 nan 0.000 0.432 30 E N 0.319 120.416 120.200 -0.170 0.000 2.118 30 E HA -0.243 4.112 4.350 0.008 0.000 0.195 30 E C 2.310 178.901 176.600 -0.015 0.000 0.992 30 E CA 1.169 57.574 56.400 0.008 0.000 0.804 30 E CB 0.123 29.890 29.700 0.111 0.000 0.741 30 E HN 0.407 nan 8.360 nan 0.000 0.458 31 R N -0.164 120.302 120.500 -0.056 0.000 2.115 31 R HA -0.043 4.302 4.340 0.008 0.000 0.226 31 R C 2.481 178.761 176.300 -0.033 0.000 1.100 31 R CA 1.262 57.339 56.100 -0.039 0.000 0.980 31 R CB -0.261 30.013 30.300 -0.043 0.000 0.875 31 R HN 0.322 nan 8.270 nan 0.000 0.445 32 M N 0.190 119.738 119.600 -0.087 0.000 2.132 32 M HA -0.109 4.376 4.480 0.008 0.000 0.263 32 M C 1.235 177.581 176.300 0.076 0.000 1.065 32 M CA 1.687 57.001 55.300 0.024 0.000 1.122 32 M CB 0.046 32.569 32.600 -0.129 0.000 1.365 32 M HN -0.009 nan 8.290 nan 0.000 0.411 33 F N 0.716 120.702 119.950 0.060 0.000 2.171 33 F HA -0.160 4.371 4.527 0.007 0.000 0.300 33 F C 2.096 177.911 175.800 0.026 0.000 1.090 33 F CA 1.166 59.188 58.000 0.037 0.000 1.293 33 F CB -1.102 37.894 39.000 -0.008 0.000 1.013 33 F HN 0.154 nan 8.300 nan 0.000 0.486 34 L N -1.327 119.992 121.223 0.160 0.000 2.095 34 L HA -0.127 4.217 4.340 0.008 0.000 0.204 34 L C 2.318 179.159 176.870 -0.049 0.000 1.080 34 L CA 1.165 56.038 54.840 0.056 0.000 0.759 34 L CB -0.605 41.475 42.059 0.035 0.000 0.914 34 L HN 0.034 nan 8.230 nan 0.000 0.439 35 S N -0.889 114.709 115.700 -0.169 0.000 2.425 35 S HA 0.072 4.547 4.470 0.008 0.000 0.225 35 S C 0.403 174.593 174.600 -0.684 0.000 1.024 35 S CA 0.603 58.492 58.200 -0.518 0.000 0.951 35 S CB 0.080 62.770 63.200 -0.850 0.000 0.796 35 S HN 0.198 nan 8.310 nan 0.000 0.498 36 F N 1.702 121.707 119.950 0.091 0.000 2.550 36 F HA 0.360 4.892 4.527 0.008 0.000 0.348 36 F C -2.017 173.865 175.800 0.136 0.000 1.219 36 F CA -2.140 55.919 58.000 0.097 0.000 1.203 36 F CB 1.288 40.340 39.000 0.087 0.000 1.436 36 F HN -0.038 nan 8.300 nan 0.000 0.541 37 P HA -0.197 nan 4.420 nan 0.000 0.223 37 P C 1.594 179.007 177.300 0.189 0.000 1.144 37 P CA 1.605 64.812 63.100 0.179 0.000 0.783 37 P CB -0.150 31.612 31.700 0.103 0.000 0.771 38 T N -2.775 111.902 114.554 0.206 0.000 2.915 38 T HA -0.121 4.234 4.350 0.008 0.000 0.269 38 T C 1.790 176.636 174.700 0.243 0.000 1.071 38 T CA 1.922 64.128 62.100 0.178 0.000 1.132 38 T CB -1.770 67.193 68.868 0.159 0.000 0.878 38 T HN 0.251 nan 8.240 nan 0.000 0.479 39 T N 0.054 114.812 114.554 0.339 0.000 2.929 39 T HA 0.019 4.374 4.350 0.008 0.000 0.271 39 T C 1.814 176.852 174.700 0.563 0.000 1.085 39 T CA 0.768 63.150 62.100 0.470 0.000 1.125 39 T CB -0.503 68.611 68.868 0.410 0.000 0.874 39 T HN 0.454 nan 8.240 nan 0.000 0.494 40 K N 1.253 121.871 120.400 0.364 0.000 2.283 40 K HA -0.057 4.267 4.320 0.008 0.000 0.202 40 K C 2.622 179.299 176.600 0.129 0.000 1.048 40 K CA 1.497 57.874 56.287 0.150 0.000 0.948 40 K CB -0.476 32.008 32.500 -0.028 0.000 0.742 40 K HN 0.696 nan 8.250 nan 0.000 0.458 41 T N -1.655 112.944 114.554 0.075 0.000 2.946 41 T HA -0.182 4.172 4.350 0.008 0.000 0.271 41 T C 1.382 175.928 174.700 -0.257 0.000 1.104 41 T CA 1.046 63.071 62.100 -0.126 0.000 1.114 41 T CB -0.309 68.420 68.868 -0.231 0.000 0.867 41 T HN 0.214 nan 8.240 nan 0.000 0.513 42 Y N -0.222 120.096 120.300 0.030 0.000 2.457 42 Y HA 0.450 5.005 4.550 0.008 0.000 0.263 42 Y C 0.352 175.938 175.900 -0.524 0.000 1.164 42 Y CA -0.995 56.964 58.100 -0.235 0.000 1.274 42 Y CB 0.300 38.555 38.460 -0.341 0.000 1.097 42 Y HN 0.247 nan 8.280 nan 0.000 0.523 43 F N -0.106 119.794 119.950 -0.083 0.000 2.688 43 F HA 0.332 4.864 4.527 0.008 0.000 0.376 43 F C -1.787 173.891 175.800 -0.203 0.000 1.428 43 F CA -2.045 55.753 58.000 -0.337 0.000 1.156 43 F CB 0.541 39.139 39.000 -0.670 0.000 1.141 43 F HN -0.132 nan 8.300 nan 0.000 0.521 44 P HA -0.199 nan 4.420 nan 0.000 0.222 44 P C 1.080 178.470 177.300 0.150 0.000 1.147 44 P CA 1.649 64.800 63.100 0.085 0.000 0.790 44 P CB -0.146 31.587 31.700 0.054 0.000 0.780 45 H N -2.806 116.314 119.070 0.084 0.000 2.526 45 H HA 0.277 4.837 4.556 0.008 0.000 0.274 45 H C 0.235 175.758 175.328 0.325 0.000 0.999 45 H CA -0.619 55.523 56.048 0.157 0.000 1.157 45 H CB -0.982 28.866 29.762 0.144 0.000 1.407 45 H HN 0.129 nan 8.280 nan 0.000 0.568 46 F N 1.092 120.868 119.950 -0.290 0.000 2.497 46 F HA 0.227 4.758 4.527 0.006 0.000 0.331 46 F C 0.172 175.887 175.800 -0.141 0.000 1.060 46 F CA -1.414 56.435 58.000 -0.252 0.000 0.989 46 F CB 1.758 40.595 39.000 -0.271 0.000 1.245 46 F HN -0.012 nan 8.300 nan 0.000 0.486 47 D N 2.357 122.777 120.400 0.034 0.000 2.396 47 D HA 0.218 4.863 4.640 0.008 0.000 0.225 47 D C 0.137 176.436 176.300 -0.002 0.000 1.121 47 D CA 0.021 54.017 54.000 -0.008 0.000 0.853 47 D CB 0.774 41.551 40.800 -0.038 0.000 1.043 47 D HN 0.416 nan 8.370 nan 0.000 0.500 48 L N 2.501 123.704 121.223 -0.033 0.000 2.611 48 L HA 0.085 4.430 4.340 0.008 0.000 0.229 48 L C 0.984 177.859 176.870 0.009 0.000 1.137 48 L CA -0.209 54.584 54.840 -0.078 0.000 0.901 48 L CB -0.441 41.451 42.059 -0.278 0.000 1.098 48 L HN 0.342 nan 8.230 nan 0.000 0.456 49 S N -1.554 114.155 115.700 0.016 0.000 2.573 49 S HA -0.041 4.434 4.470 0.008 0.000 0.277 49 S C 0.105 174.744 174.600 0.066 0.000 1.346 49 S CA -0.456 57.772 58.200 0.046 0.000 1.034 49 S CB 0.420 63.636 63.200 0.026 0.000 0.879 49 S HN 0.316 nan 8.310 nan 0.000 0.528 50 H N 1.343 120.435 119.070 0.035 0.000 3.070 50 H HA 0.356 4.917 4.556 0.008 0.000 0.313 50 H C 1.602 176.950 175.328 0.034 0.000 0.997 50 H CA 1.457 57.529 56.048 0.041 0.000 1.438 50 H CB -0.423 29.357 29.762 0.030 0.000 1.455 50 H HN 1.252 nan 8.280 nan 0.000 0.575 51 G N 3.764 112.109 108.800 -0.760 0.000 2.198 51 G HA2 -0.317 3.647 3.960 0.008 0.000 0.260 51 G HA3 -0.317 3.647 3.960 0.008 0.000 0.260 51 G C 0.334 175.114 174.900 -0.200 0.000 1.025 51 G CA 0.554 45.342 45.100 -0.520 0.000 0.769 51 G HN 1.083 nan 8.290 nan 0.000 0.507 52 S N -0.606 115.019 115.700 -0.125 0.000 2.549 52 S HA 0.596 5.071 4.470 0.008 0.000 0.286 52 S C 1.795 176.345 174.600 -0.083 0.000 1.314 52 S CA 0.558 58.711 58.200 -0.079 0.000 1.062 52 S CB 1.659 64.827 63.200 -0.053 0.000 0.865 52 S HN 1.754 nan 8.310 nan 0.000 0.498 53 A N 3.133 125.901 122.820 -0.087 0.000 2.019 53 A HA -0.111 4.214 4.320 0.008 0.000 0.219 53 A C 2.309 179.821 177.584 -0.121 0.000 1.164 53 A CA 1.577 53.563 52.037 -0.084 0.000 0.644 53 A CB -0.801 18.155 19.000 -0.072 0.000 0.805 53 A HN 0.955 nan 8.150 nan 0.000 0.449 54 Q N -0.664 119.009 119.800 -0.212 0.000 2.079 54 Q HA -0.106 4.239 4.340 0.008 0.000 0.200 54 Q C 2.133 177.978 176.000 -0.260 0.000 0.974 54 Q CA 1.659 57.189 55.803 -0.456 0.000 0.840 54 Q CB -0.220 27.989 28.738 -0.882 0.000 0.898 54 Q HN 0.526 nan 8.270 nan 0.000 0.430 55 V N 1.089 120.979 119.914 -0.040 0.000 2.358 55 V HA -0.243 3.881 4.120 0.008 0.000 0.246 55 V C 2.086 178.268 176.094 0.147 0.000 1.047 55 V CA 1.599 64.015 62.300 0.195 0.000 1.035 55 V CB -0.427 31.518 31.823 0.203 0.000 0.658 55 V HN 0.277 nan 8.190 nan 0.000 0.452 56 K N 0.346 120.773 120.400 0.045 0.000 2.009 56 K HA -0.151 4.174 4.320 0.008 0.000 0.210 56 K C 2.309 178.942 176.600 0.056 0.000 1.049 56 K CA 1.654 57.961 56.287 0.033 0.000 0.929 56 K CB -0.849 31.646 32.500 -0.007 0.000 0.714 56 K HN 0.540 nan 8.250 nan 0.000 0.440 57 G N 0.583 109.407 108.800 0.040 0.000 2.476 57 G HA2 -0.338 3.627 3.960 0.008 0.000 0.218 57 G HA3 -0.338 3.627 3.960 0.008 0.000 0.218 57 G C 1.356 176.339 174.900 0.139 0.000 1.164 57 G CA 1.650 46.786 45.100 0.060 0.000 0.768 57 G HN 0.408 nan 8.290 nan 0.000 0.560 58 H N 0.766 119.912 119.070 0.127 0.000 2.389 58 H HA 0.046 4.606 4.556 0.007 0.000 0.299 58 H C 2.659 178.099 175.328 0.186 0.000 1.081 58 H CA 1.735 57.929 56.048 0.244 0.000 1.345 58 H CB -0.558 29.506 29.762 0.504 0.000 1.393 58 H HN 0.239 nan 8.280 nan 0.000 0.520 59 G N 0.396 109.238 108.800 0.070 0.000 2.440 59 G HA2 -0.361 3.604 3.960 0.008 0.000 0.218 59 G HA3 -0.361 3.604 3.960 0.008 0.000 0.218 59 G C 1.736 176.638 174.900 0.003 0.000 1.154 59 G CA 0.963 46.069 45.100 0.010 0.000 0.767 59 G HN 0.485 nan 8.290 nan 0.000 0.552 60 K N 0.693 121.108 120.400 0.024 0.000 1.991 60 K HA -0.134 4.191 4.320 0.008 0.000 0.212 60 K C 2.459 179.078 176.600 0.032 0.000 1.049 60 K CA 1.801 58.106 56.287 0.030 0.000 0.932 60 K CB -0.251 32.268 32.500 0.032 0.000 0.717 60 K HN 0.245 nan 8.250 nan 0.000 0.441 61 K N 0.037 120.449 120.400 0.020 0.000 2.044 61 K HA -0.155 4.170 4.320 0.008 0.000 0.210 61 K C 2.014 178.613 176.600 -0.002 0.000 1.049 61 K CA 1.864 58.166 56.287 0.026 0.000 0.927 61 K CB -0.230 32.311 32.500 0.068 0.000 0.713 61 K HN 0.011 nan 8.250 nan 0.000 0.443 62 V N 1.034 120.897 119.914 -0.084 0.000 2.358 62 V HA -0.236 3.889 4.120 0.008 0.000 0.246 62 V C 2.306 178.432 176.094 0.054 0.000 1.047 62 V CA 1.921 64.196 62.300 -0.042 0.000 1.035 62 V CB -0.731 31.030 31.823 -0.103 0.000 0.658 62 V HN 0.391 nan 8.190 nan 0.000 0.452 63 A N 0.462 123.342 122.820 0.100 0.000 1.851 63 A HA -0.286 4.038 4.320 0.008 0.000 0.216 63 A C 1.971 179.690 177.584 0.225 0.000 1.195 63 A CA 2.217 54.400 52.037 0.243 0.000 0.622 63 A CB -0.867 18.258 19.000 0.209 0.000 0.831 63 A HN 0.531 nan 8.150 nan 0.000 0.444 64 D N 0.142 120.628 120.400 0.144 0.000 2.158 64 D HA -0.126 4.519 4.640 0.008 0.000 0.197 64 D C 2.061 178.418 176.300 0.095 0.000 0.995 64 D CA 1.698 55.773 54.000 0.124 0.000 0.846 64 D CB -0.465 40.386 40.800 0.086 0.000 0.941 64 D HN 0.478 nan 8.370 nan 0.000 0.456 65 A N 0.201 123.060 122.820 0.064 0.000 1.968 65 A HA -0.025 4.300 4.320 0.008 0.000 0.217 65 A C 2.327 179.908 177.584 -0.006 0.000 1.169 65 A CA 0.491 52.547 52.037 0.032 0.000 0.638 65 A CB -0.536 18.484 19.000 0.032 0.000 0.812 65 A HN 0.190 nan 8.150 nan 0.000 0.446 66 L N -0.799 120.403 121.223 -0.035 0.000 2.056 66 L HA -0.157 4.188 4.340 0.008 0.000 0.207 66 L C 2.800 179.503 176.870 -0.279 0.000 1.078 66 L CA 1.782 56.505 54.840 -0.195 0.000 0.749 66 L CB -0.841 41.030 42.059 -0.313 0.000 0.901 66 L HN 0.345 nan 8.230 nan 0.000 0.433 67 T N -0.507 113.963 114.554 -0.140 0.000 2.652 67 T HA -0.238 4.117 4.350 0.008 0.000 0.267 67 T C 1.665 176.395 174.700 0.049 0.000 1.039 67 T CA 2.003 64.112 62.100 0.016 0.000 1.153 67 T CB -0.348 68.691 68.868 0.285 0.000 0.863 67 T HN 0.284 nan 8.240 nan 0.000 0.428 68 N N 1.121 119.872 118.700 0.085 0.000 2.149 68 N HA -0.055 4.690 4.740 0.008 0.000 0.188 68 N C 1.749 177.393 175.510 0.223 0.000 1.019 68 N CA 1.407 54.549 53.050 0.153 0.000 0.857 68 N CB -0.346 38.188 38.487 0.079 0.000 0.997 68 N HN 0.385 nan 8.380 nan 0.000 0.426 69 A N -0.546 122.347 122.820 0.121 0.000 2.016 69 A HA 0.041 4.366 4.320 0.008 0.000 0.217 69 A C 2.286 180.008 177.584 0.231 0.000 1.162 69 A CA 0.988 53.126 52.037 0.170 0.000 0.662 69 A CB -0.435 18.616 19.000 0.085 0.000 0.812 69 A HN 0.168 nan 8.150 nan 0.000 0.450 70 V N -0.138 119.828 119.914 0.086 0.000 2.358 70 V HA -0.195 3.930 4.120 0.008 0.000 0.246 70 V C 3.013 179.079 176.094 -0.046 0.000 1.047 70 V CA 1.742 63.974 62.300 -0.112 0.000 1.035 70 V CB -1.124 30.521 31.823 -0.295 0.000 0.658 70 V HN 0.572 nan 8.190 nan 0.000 0.452 71 A N -0.324 122.494 122.820 -0.004 0.000 1.933 71 A HA -0.193 4.131 4.320 0.008 0.000 0.218 71 A C 1.537 178.938 177.584 -0.305 0.000 1.175 71 A CA 1.732 53.699 52.037 -0.116 0.000 0.628 71 A CB -0.552 18.402 19.000 -0.077 0.000 0.814 71 A HN 0.745 nan 8.150 nan 0.000 0.444 72 H N -1.859 117.224 119.070 0.021 0.000 2.481 72 H HA 0.357 4.920 4.556 0.012 0.000 0.273 72 H C 1.031 176.383 175.328 0.041 0.000 1.145 72 H CA -0.057 56.006 56.048 0.025 0.000 0.964 72 H CB 0.144 29.919 29.762 0.021 0.000 1.722 72 H HN 0.110 nan 8.280 nan 0.000 0.573 73 V N 0.223 120.197 119.914 0.101 0.000 2.453 73 V HA -0.271 3.854 4.120 0.008 0.000 0.252 73 V C 1.414 177.564 176.094 0.093 0.000 1.068 73 V CA 2.199 64.570 62.300 0.118 0.000 1.070 73 V CB 0.050 31.891 31.823 0.029 0.000 0.664 73 V HN 0.592 nan 8.190 nan 0.000 0.461 74 D N -0.792 119.645 120.400 0.062 0.000 2.234 74 D HA -0.048 4.596 4.640 0.008 0.000 0.205 74 D C 1.014 177.348 176.300 0.058 0.000 0.962 74 D CA 1.218 55.245 54.000 0.046 0.000 0.855 74 D CB 0.092 40.906 40.800 0.023 0.000 0.951 74 D HN 0.515 nan 8.370 nan 0.000 0.500 75 D N -0.433 120.021 120.400 0.090 0.000 2.895 75 D HA 0.152 4.797 4.640 0.008 0.000 0.350 75 D C 1.551 177.893 176.300 0.069 0.000 1.389 75 D CA -0.125 53.924 54.000 0.080 0.000 0.812 75 D CB 0.074 40.937 40.800 0.105 0.000 1.164 75 D HN -0.139 nan 8.370 nan 0.000 0.455 76 M N 0.332 119.967 119.600 0.058 0.000 2.088 76 M HA -0.118 4.366 4.480 0.008 0.000 0.256 76 M C -0.741 175.546 176.300 -0.023 0.000 1.071 76 M CA 1.956 57.268 55.300 0.021 0.000 1.097 76 M CB -1.281 31.321 32.600 0.004 0.000 1.315 76 M HN 0.114 nan 8.290 nan 0.000 0.406 77 P HA -0.146 nan 4.420 nan 0.000 0.217 77 P C 0.574 177.855 177.300 -0.031 0.000 1.151 77 P CA 1.633 64.712 63.100 -0.035 0.000 0.849 77 P CB -0.270 31.415 31.700 -0.026 0.000 0.787 78 N N -1.218 117.470 118.700 -0.020 0.000 2.290 78 N HA 0.031 4.776 4.740 0.008 0.000 0.179 78 N C 1.752 177.226 175.510 -0.061 0.000 1.016 78 N CA 0.880 53.915 53.050 -0.025 0.000 0.871 78 N CB -0.558 37.926 38.487 -0.004 0.000 0.987 78 N HN -0.033 nan 8.380 nan 0.000 0.431 79 A N 0.187 122.953 122.820 -0.090 0.000 2.015 79 A HA 0.015 4.339 4.320 0.008 0.000 0.219 79 A C 1.439 178.937 177.584 -0.142 0.000 1.163 79 A CA 0.997 52.906 52.037 -0.213 0.000 0.646 79 A CB -0.303 18.496 19.000 -0.335 0.000 0.806 79 A HN 0.245 nan 8.150 nan 0.000 0.448 80 L N 0.292 121.464 121.223 -0.085 0.000 2.818 80 L HA 0.064 4.409 4.340 0.008 0.000 0.243 80 L C 2.179 179.029 176.870 -0.034 0.000 1.185 80 L CA 0.515 55.320 54.840 -0.059 0.000 0.988 80 L CB 0.044 42.058 42.059 -0.074 0.000 1.292 80 L HN 0.487 nan 8.230 nan 0.000 0.519 81 S N 0.937 116.620 115.700 -0.029 0.000 2.359 81 S HA -0.289 4.186 4.470 0.008 0.000 0.223 81 S C 2.213 176.822 174.600 0.015 0.000 1.039 81 S CA 1.266 59.462 58.200 -0.008 0.000 1.042 81 S CB -0.340 62.858 63.200 -0.005 0.000 0.915 81 S HN 0.397 nan 8.310 nan 0.000 0.439 82 A N 1.649 124.481 122.820 0.019 0.000 1.908 82 A HA 0.054 4.379 4.320 0.008 0.000 0.218 82 A C 2.332 179.958 177.584 0.070 0.000 1.181 82 A CA 1.679 53.741 52.037 0.041 0.000 0.627 82 A CB -0.920 18.102 19.000 0.036 0.000 0.818 82 A HN 0.503 nan 8.150 nan 0.000 0.445 83 L N -0.045 121.223 121.223 0.074 0.000 2.093 83 L HA -0.119 4.226 4.340 0.008 0.000 0.208 83 L C 2.801 179.776 176.870 0.176 0.000 1.085 83 L CA 1.774 56.705 54.840 0.152 0.000 0.755 83 L CB -0.217 41.911 42.059 0.115 0.000 0.904 83 L HN 0.360 nan 8.230 nan 0.000 0.435 84 S N -0.809 114.927 115.700 0.060 0.000 2.382 84 S HA -0.173 4.301 4.470 0.008 0.000 0.228 84 S C 1.508 176.123 174.600 0.024 0.000 1.027 84 S CA 1.157 59.372 58.200 0.024 0.000 0.991 84 S CB -0.346 62.837 63.200 -0.029 0.000 0.823 84 S HN 0.425 nan 8.310 nan 0.000 0.469 85 D N 1.544 121.961 120.400 0.028 0.000 2.077 85 D HA -0.052 4.593 4.640 0.008 0.000 0.193 85 D C 2.002 178.305 176.300 0.005 0.000 0.989 85 D CA 0.751 54.761 54.000 0.016 0.000 0.831 85 D CB -0.654 40.202 40.800 0.093 0.000 0.979 85 D HN 0.224 nan 8.370 nan 0.000 0.449 86 L N 0.837 122.101 121.223 0.068 0.000 1.997 86 L HA -0.251 4.093 4.340 0.008 0.000 0.216 86 L C 2.099 178.955 176.870 -0.023 0.000 1.074 86 L CA 2.071 56.929 54.840 0.030 0.000 0.763 86 L CB -0.962 41.121 42.059 0.040 0.000 0.890 86 L HN 0.116 nan 8.230 nan 0.000 0.434 87 H N -0.593 118.498 119.070 0.035 0.000 2.357 87 H HA 0.041 4.600 4.556 0.005 0.000 0.301 87 H C 2.137 177.438 175.328 -0.046 0.000 1.082 87 H CA 1.602 57.707 56.048 0.096 0.000 1.342 87 H CB -0.497 29.444 29.762 0.297 0.000 1.389 87 H HN 0.539 nan 8.280 nan 0.000 0.511 88 A N 0.357 123.127 122.820 -0.082 0.000 1.872 88 A HA -0.143 4.182 4.320 0.008 0.000 0.214 88 A C 1.543 178.798 177.584 -0.549 0.000 1.187 88 A CA 1.624 53.320 52.037 -0.568 0.000 0.614 88 A CB -0.208 18.483 19.000 -0.516 0.000 0.826 88 A HN 0.464 nan 8.150 nan 0.000 0.442 89 H N -1.570 117.426 119.070 -0.123 0.000 2.639 89 H HA 0.163 4.721 4.556 0.004 0.000 0.267 89 H C 1.800 177.074 175.328 -0.090 0.000 0.958 89 H CA 1.282 57.268 56.048 -0.103 0.000 1.221 89 H CB 0.234 29.962 29.762 -0.058 0.000 1.446 89 H HN 0.623 nan 8.280 nan 0.000 0.512 90 K N 0.960 121.359 120.400 -0.003 0.000 2.218 90 K HA 0.109 4.433 4.320 0.008 0.000 0.214 90 K C 1.935 178.491 176.600 -0.074 0.000 1.033 90 K CA 0.134 56.401 56.287 -0.032 0.000 0.949 90 K CB 0.183 32.661 32.500 -0.037 0.000 0.993 90 K HN -0.025 nan 8.250 nan 0.000 0.464 91 L N 0.881 122.035 121.223 -0.114 0.000 2.027 91 L HA 0.018 4.362 4.340 0.008 0.000 0.206 91 L C 0.715 177.560 176.870 -0.042 0.000 1.074 91 L CA 0.946 55.711 54.840 -0.125 0.000 0.745 91 L CB -0.347 41.550 42.059 -0.270 0.000 0.898 91 L HN 0.321 nan 8.230 nan 0.000 0.433 92 R N -0.342 120.119 120.500 -0.065 0.000 3.336 92 R HA -0.134 4.211 4.340 0.008 0.000 0.260 92 R C -0.620 175.763 176.300 0.137 0.000 1.032 92 R CA -0.184 55.877 56.100 -0.065 0.000 0.693 92 R CB -2.007 28.257 30.300 -0.060 0.000 1.134 92 R HN 0.115 nan 8.270 nan 0.000 0.433 93 V N 0.441 120.456 119.914 0.168 0.000 2.655 93 V HA 0.201 4.326 4.120 0.008 0.000 0.300 93 V C 1.714 177.982 176.094 0.290 0.000 1.044 93 V CA 0.539 62.808 62.300 -0.052 0.000 1.095 93 V CB 1.343 33.016 31.823 -0.250 0.000 0.952 93 V HN 0.430 nan 8.190 nan 0.000 0.485 94 G N 4.738 113.681 108.800 0.238 0.000 2.442 94 G HA2 0.305 4.270 3.960 0.008 0.000 0.249 94 G HA3 0.305 4.270 3.960 0.008 0.000 0.249 94 G C -1.591 173.461 174.900 0.253 0.000 1.263 94 G CA -0.830 44.455 45.100 0.308 0.000 0.846 94 G HN 0.644 nan 8.290 nan 0.000 0.555 95 P HA -0.142 nan 4.420 nan 0.000 0.217 95 P C 2.071 179.461 177.300 0.150 0.000 1.148 95 P CA 0.471 63.645 63.100 0.122 0.000 0.828 95 P CB 0.169 31.820 31.700 -0.081 0.000 0.783 96 V N -0.270 119.698 119.914 0.089 0.000 2.469 96 V HA -0.284 3.841 4.120 0.008 0.000 0.251 96 V C 1.720 177.820 176.094 0.011 0.000 1.064 96 V CA 2.182 64.504 62.300 0.037 0.000 1.066 96 V CB -1.578 30.260 31.823 0.026 0.000 0.667 96 V HN 0.189 nan 8.190 nan 0.000 0.461 97 N N -0.221 118.482 118.700 0.005 0.000 2.381 97 N HA -0.100 4.645 4.740 0.008 0.000 0.182 97 N C 1.550 176.961 175.510 -0.166 0.000 1.025 97 N CA 1.095 54.076 53.050 -0.114 0.000 0.888 97 N CB -0.326 38.032 38.487 -0.216 0.000 0.965 97 N HN 0.465 nan 8.380 nan 0.000 0.438 98 F N 1.341 121.227 119.950 -0.106 0.000 2.234 98 F HA -0.041 4.491 4.527 0.007 0.000 0.299 98 F C 1.962 177.701 175.800 -0.102 0.000 1.087 98 F CA 0.931 58.862 58.000 -0.115 0.000 1.340 98 F CB -0.048 38.858 39.000 -0.157 0.000 1.031 98 F HN -0.024 nan 8.300 nan 0.000 0.500 99 K N 0.203 120.628 120.400 0.041 0.000 2.217 99 K HA -0.073 4.252 4.320 0.008 0.000 0.202 99 K C 1.876 178.429 176.600 -0.079 0.000 1.051 99 K CA 1.036 57.312 56.287 -0.019 0.000 0.952 99 K CB -0.267 32.200 32.500 -0.056 0.000 0.736 99 K HN 0.321 nan 8.250 nan 0.000 0.453 100 L N 0.776 121.895 121.223 -0.174 0.000 2.044 100 L HA -0.099 4.245 4.340 0.008 0.000 0.205 100 L C 2.430 179.266 176.870 -0.058 0.000 1.075 100 L CA 0.802 55.460 54.840 -0.304 0.000 0.747 100 L CB -0.468 41.278 42.059 -0.521 0.000 0.903 100 L HN 0.162 nan 8.230 nan 0.000 0.435 101 L N -0.565 120.629 121.223 -0.048 0.000 2.056 101 L HA -0.189 4.156 4.340 0.008 0.000 0.207 101 L C 2.729 179.619 176.870 0.033 0.000 1.078 101 L CA 1.275 56.104 54.840 -0.019 0.000 0.749 101 L CB -0.093 41.926 42.059 -0.066 0.000 0.901 101 L HN 0.268 nan 8.230 nan 0.000 0.433 102 S N -1.007 114.720 115.700 0.046 0.000 2.359 102 S HA -0.312 4.163 4.470 0.008 0.000 0.223 102 S C 1.793 176.465 174.600 0.121 0.000 1.039 102 S CA 1.812 60.058 58.200 0.078 0.000 1.042 102 S CB -0.473 62.770 63.200 0.070 0.000 0.915 102 S HN 0.650 nan 8.310 nan 0.000 0.439 103 H N 0.428 119.526 119.070 0.046 0.000 2.319 103 H HA -0.097 4.463 4.556 0.007 0.000 0.299 103 H C 2.153 177.533 175.328 0.087 0.000 1.092 103 H CA 2.003 58.100 56.048 0.081 0.000 1.302 103 H CB -0.815 28.997 29.762 0.084 0.000 1.373 103 H HN 0.379 nan 8.280 nan 0.000 0.497 104 C N 0.043 119.348 119.300 0.008 0.000 2.419 104 C HA -0.055 4.410 4.460 0.008 0.000 0.281 104 C C 2.706 177.648 174.990 -0.079 0.000 1.336 104 C CA 0.599 59.580 59.018 -0.063 0.000 1.770 104 C CB -1.173 26.604 27.740 0.062 0.000 1.929 104 C HN 0.560 nan 8.230 nan 0.000 0.509 105 L N -0.026 121.188 121.223 -0.014 0.000 2.131 105 L HA 0.080 4.425 4.340 0.008 0.000 0.206 105 L C 2.247 179.118 176.870 0.001 0.000 1.087 105 L CA 1.487 56.350 54.840 0.038 0.000 0.767 105 L CB -0.913 41.211 42.059 0.108 0.000 0.917 105 L HN 0.296 nan 8.230 nan 0.000 0.441 106 L N -1.985 119.220 121.223 -0.029 0.000 1.994 106 L HA -0.213 4.131 4.340 0.008 0.000 0.208 106 L C 2.453 179.124 176.870 -0.332 0.000 1.071 106 L CA 0.989 55.779 54.840 -0.082 0.000 0.745 106 L CB -0.717 41.355 42.059 0.022 0.000 0.892 106 L HN 0.016 nan 8.230 nan 0.000 0.431 107 V N -0.154 119.556 119.914 -0.339 0.000 2.250 107 V HA -0.382 3.743 4.120 0.008 0.000 0.250 107 V C 2.570 178.469 176.094 -0.325 0.000 1.060 107 V CA 2.612 64.695 62.300 -0.361 0.000 1.030 107 V CB -0.993 30.620 31.823 -0.349 0.000 0.643 107 V HN 0.523 nan 8.190 nan 0.000 0.445 108 T N -0.137 114.277 114.554 -0.234 0.000 2.788 108 T HA -0.118 4.236 4.350 0.008 0.000 0.268 108 T C 1.834 176.380 174.700 -0.256 0.000 1.044 108 T CA 1.426 63.413 62.100 -0.188 0.000 1.139 108 T CB -0.232 68.556 68.868 -0.134 0.000 0.867 108 T HN 0.302 nan 8.240 nan 0.000 0.454 109 L N 0.365 121.417 121.223 -0.285 0.000 2.131 109 L HA 0.022 4.367 4.340 0.008 0.000 0.206 109 L C 3.030 179.621 176.870 -0.465 0.000 1.087 109 L CA 0.891 55.566 54.840 -0.274 0.000 0.767 109 L CB -0.655 41.367 42.059 -0.062 0.000 0.917 109 L HN 0.247 nan 8.230 nan 0.000 0.441 110 A N 0.377 122.694 122.820 -0.837 0.000 1.873 110 A HA -0.261 4.064 4.320 0.008 0.000 0.218 110 A C 2.457 179.760 177.584 -0.468 0.000 1.193 110 A CA 1.998 53.421 52.037 -1.024 0.000 0.629 110 A CB -0.823 17.514 19.000 -1.106 0.000 0.826 110 A HN 0.413 nan 8.150 nan 0.000 0.447 111 A N -2.105 120.473 122.820 -0.404 0.000 2.070 111 A HA -0.152 4.173 4.320 0.008 0.000 0.220 111 A C 1.869 179.164 177.584 -0.482 0.000 1.159 111 A CA 1.588 53.388 52.037 -0.394 0.000 0.656 111 A CB -0.651 18.099 19.000 -0.417 0.000 0.800 111 A HN 0.744 nan 8.150 nan 0.000 0.453 112 H N -2.212 116.645 119.070 -0.354 0.000 3.058 112 H HA 0.328 4.889 4.556 0.008 0.000 0.258 112 H C -0.234 174.986 175.328 -0.180 0.000 1.015 112 H CA 0.094 55.951 56.048 -0.319 0.000 1.210 112 H CB 0.541 29.939 29.762 -0.606 0.000 1.481 112 H HN 0.313 nan 8.280 nan 0.000 0.492 113 L N 3.022 124.217 121.223 -0.046 0.000 2.784 113 L HA 0.210 4.555 4.340 0.008 0.000 0.241 113 L C -1.730 175.168 176.870 0.047 0.000 1.352 113 L CA -1.443 53.414 54.840 0.028 0.000 0.911 113 L CB 1.291 43.397 42.059 0.077 0.000 1.227 113 L HN -0.072 nan 8.230 nan 0.000 0.501 114 P HA -0.286 nan 4.420 nan 0.000 0.214 114 P C 1.557 178.904 177.300 0.077 0.000 1.169 114 P CA 1.940 65.057 63.100 0.028 0.000 0.908 114 P CB 0.386 32.080 31.700 -0.010 0.000 0.791 115 A N -0.073 122.780 122.820 0.056 0.000 1.940 115 A HA -0.202 4.123 4.320 0.008 0.000 0.219 115 A C 1.940 179.568 177.584 0.074 0.000 1.176 115 A CA 1.982 54.052 52.037 0.055 0.000 0.631 115 A CB -1.152 17.870 19.000 0.037 0.000 0.814 115 A HN 0.208 nan 8.150 nan 0.000 0.446 116 E N -1.681 118.579 120.200 0.099 0.000 2.474 116 E HA 0.140 4.494 4.350 0.008 0.000 0.194 116 E C 0.220 176.915 176.600 0.158 0.000 1.041 116 E CA -0.119 56.346 56.400 0.109 0.000 0.874 116 E CB -0.117 29.647 29.700 0.105 0.000 0.914 116 E HN 0.526 nan 8.360 nan 0.000 0.498 117 F N 2.598 122.560 119.950 0.020 0.000 2.733 117 F HA 0.126 4.657 4.527 0.007 0.000 0.344 117 F C 0.444 176.271 175.800 0.045 0.000 1.179 117 F CA -0.612 57.402 58.000 0.024 0.000 1.316 117 F CB -0.642 38.349 39.000 -0.016 0.000 1.577 117 F HN -0.188 nan 8.300 nan 0.000 0.591 118 T N -0.545 113.941 114.554 -0.114 0.000 2.813 118 T HA 0.198 4.553 4.350 0.008 0.000 0.297 118 T C -1.492 173.074 174.700 -0.223 0.000 1.036 118 T CA -1.456 60.577 62.100 -0.112 0.000 1.044 118 T CB 1.177 70.013 68.868 -0.052 0.000 0.993 118 T HN 0.068 nan 8.240 nan 0.000 0.535 119 P HA -0.059 nan 4.420 nan 0.000 0.216 119 P C 1.587 178.806 177.300 -0.134 0.000 1.153 119 P CA 1.620 64.649 63.100 -0.118 0.000 0.858 119 P CB -0.287 31.375 31.700 -0.064 0.000 0.789 120 A N -0.981 121.779 122.820 -0.100 0.000 1.968 120 A HA -0.096 4.229 4.320 0.008 0.000 0.217 120 A C 2.293 179.829 177.584 -0.080 0.000 1.169 120 A CA 1.360 53.350 52.037 -0.077 0.000 0.638 120 A CB -1.500 17.470 19.000 -0.049 0.000 0.812 120 A HN 0.039 nan 8.150 nan 0.000 0.446 121 V N -0.644 119.203 119.914 -0.111 0.000 2.453 121 V HA -0.241 3.884 4.120 0.008 0.000 0.247 121 V C 2.348 178.376 176.094 -0.110 0.000 1.048 121 V CA 2.053 64.299 62.300 -0.090 0.000 1.049 121 V CB -0.937 30.844 31.823 -0.069 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.311 119.102 119.070 -0.465 0.000 2.319 122 H HA -0.189 4.371 4.556 0.007 0.000 0.299 122 H C 2.263 177.518 175.328 -0.120 0.000 1.092 122 H CA 1.503 57.247 56.048 -0.508 0.000 1.302 122 H CB 0.118 29.427 29.762 -0.755 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N 0.200 122.984 122.820 -0.060 0.000 1.877 123 A HA -0.172 4.153 4.320 0.008 0.000 0.216 123 A C 2.613 180.215 177.584 0.029 0.000 1.186 123 A CA 1.789 53.790 52.037 -0.059 0.000 0.620 123 A CB -0.815 18.125 19.000 -0.099 0.000 0.822 123 A HN 0.499 nan 8.150 nan 0.000 0.443 124 S N -0.159 115.561 115.700 0.033 0.000 2.348 124 S HA -0.098 4.377 4.470 0.008 0.000 0.221 124 S C 1.870 176.552 174.600 0.137 0.000 1.033 124 S CA 1.435 59.672 58.200 0.062 0.000 1.010 124 S CB -0.489 62.728 63.200 0.028 0.000 0.891 124 S HN 0.493 nan 8.310 nan 0.000 0.442 125 L N 1.075 122.401 121.223 0.172 0.000 2.042 125 L HA -0.203 4.142 4.340 0.008 0.000 0.210 125 L C 2.404 179.451 176.870 0.296 0.000 1.076 125 L CA 1.604 56.608 54.840 0.274 0.000 0.749 125 L CB -0.619 41.631 42.059 0.319 0.000 0.893 125 L HN 0.305 nan 8.230 nan 0.000 0.432 126 D N 0.167 120.719 120.400 0.252 0.000 2.092 126 D HA -0.218 4.426 4.640 0.008 0.000 0.193 126 D C 2.158 178.540 176.300 0.136 0.000 0.994 126 D CA 1.505 55.627 54.000 0.204 0.000 0.828 126 D CB 0.119 41.036 40.800 0.195 0.000 0.963 126 D HN 0.090 nan 8.370 nan 0.000 0.450 127 K N -0.968 119.504 120.400 0.120 0.000 2.152 127 K HA -0.138 4.186 4.320 0.008 0.000 0.206 127 K C 2.028 178.692 176.600 0.108 0.000 1.048 127 K CA 0.839 57.177 56.287 0.085 0.000 0.933 127 K CB -0.285 32.260 32.500 0.074 0.000 0.721 127 K HN 0.228 nan 8.250 nan 0.000 0.447 128 F N 1.509 121.465 119.950 0.010 0.000 2.113 128 F HA -0.097 4.434 4.527 0.006 0.000 0.297 128 F C 1.674 177.459 175.800 -0.025 0.000 1.103 128 F CA 1.198 59.191 58.000 -0.012 0.000 1.248 128 F CB -0.201 38.792 39.000 -0.011 0.000 0.999 128 F HN -0.136 nan 8.300 nan 0.000 0.475 129 L N -0.093 121.063 121.223 -0.110 0.000 2.141 129 L HA -0.128 4.217 4.340 0.008 0.000 0.209 129 L C 2.731 179.492 176.870 -0.182 0.000 1.094 129 L CA 0.976 55.687 54.840 -0.215 0.000 0.763 129 L CB -1.026 41.032 42.059 -0.002 0.000 0.908 129 L HN 0.272 nan 8.230 nan 0.000 0.437 130 A N -0.819 121.941 122.820 -0.100 0.000 1.898 130 A HA -0.165 4.159 4.320 0.008 0.000 0.216 130 A C 2.504 179.995 177.584 -0.155 0.000 1.181 130 A CA 1.911 53.891 52.037 -0.095 0.000 0.620 130 A CB -0.495 18.479 19.000 -0.043 0.000 0.819 130 A HN 0.337 nan 8.150 nan 0.000 0.442 131 S N -0.492 115.107 115.700 -0.169 0.000 2.368 131 S HA -0.117 4.357 4.470 0.008 0.000 0.225 131 S C 1.885 176.327 174.600 -0.264 0.000 1.030 131 S CA 1.350 59.442 58.200 -0.181 0.000 0.999 131 S CB -0.388 62.743 63.200 -0.116 0.000 0.844 131 S HN 0.326 nan 8.310 nan 0.000 0.459 132 V N 1.410 121.087 119.914 -0.396 0.000 2.343 132 V HA -0.157 3.967 4.120 0.008 0.000 0.247 132 V C 2.440 178.336 176.094 -0.331 0.000 1.051 132 V CA 1.773 63.829 62.300 -0.406 0.000 1.036 132 V CB -0.779 30.701 31.823 -0.572 0.000 0.654 132 V HN 0.416 nan 8.190 nan 0.000 0.451 133 S N -0.455 115.063 115.700 -0.303 0.000 2.348 133 S HA -0.220 4.255 4.470 0.008 0.000 0.221 133 S C 2.103 176.413 174.600 -0.483 0.000 1.033 133 S CA 2.086 60.060 58.200 -0.376 0.000 1.010 133 S CB -0.444 62.623 63.200 -0.221 0.000 0.891 133 S HN 0.687 nan 8.310 nan 0.000 0.442 134 T N 2.002 116.358 114.554 -0.331 0.000 2.684 134 T HA -0.091 4.264 4.350 0.008 0.000 0.267 134 T C 1.907 176.432 174.700 -0.292 0.000 1.036 134 T CA 1.358 63.285 62.100 -0.289 0.000 1.148 134 T CB -0.495 68.259 68.868 -0.190 0.000 0.863 134 T HN 0.160 nan 8.240 nan 0.000 0.436 135 V N 1.461 121.217 119.914 -0.262 0.000 2.295 135 V HA -0.103 4.022 4.120 0.008 0.000 0.246 135 V C 2.478 178.419 176.094 -0.257 0.000 1.049 135 V CA 1.443 63.614 62.300 -0.214 0.000 1.024 135 V CB -0.576 31.142 31.823 -0.175 0.000 0.648 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N 0.550 121.553 121.223 -0.368 0.000 2.275 136 L HA -0.094 4.250 4.340 0.008 0.000 0.215 136 L C 2.138 178.714 176.870 -0.490 0.000 1.119 136 L CA 1.968 56.554 54.840 -0.424 0.000 0.790 136 L CB -0.696 41.038 42.059 -0.542 0.000 0.919 136 L HN 0.631 nan 8.230 nan 0.000 0.443 137 T N -5.710 108.457 114.554 -0.644 0.000 3.129 137 T HA 0.054 4.409 4.350 0.008 0.000 0.267 137 T C 1.594 176.043 174.700 -0.418 0.000 1.018 137 T CA 0.345 61.955 62.100 -0.817 0.000 0.903 137 T CB 0.245 68.431 68.868 -1.136 0.000 1.067 137 T HN 0.260 nan 8.240 nan 0.000 0.549 138 S N 1.872 117.435 115.700 -0.228 0.000 2.428 138 S HA 0.071 4.546 4.470 0.008 0.000 0.230 138 S C 1.445 176.037 174.600 -0.013 0.000 1.014 138 S CA 0.122 58.253 58.200 -0.116 0.000 0.957 138 S CB -0.453 62.684 63.200 -0.107 0.000 0.784 138 S HN 0.541 nan 8.310 nan 0.000 0.499 139 K N 0.143 120.568 120.400 0.041 0.000 2.577 139 K HA 0.290 4.615 4.320 0.008 0.000 0.210 139 K C 0.238 176.900 176.600 0.103 0.000 1.048 139 K CA -0.230 56.088 56.287 0.053 0.000 1.188 139 K CB -0.128 32.359 32.500 -0.022 0.000 0.910 139 K HN 0.452 nan 8.250 nan 0.000 0.483 140 Y N 1.586 121.835 120.300 -0.085 0.000 2.293 140 Y HA -0.192 4.361 4.550 0.006 0.000 0.291 140 Y C 0.976 176.879 175.900 0.005 0.000 1.137 140 Y CA 0.540 58.608 58.100 -0.053 0.000 1.202 140 Y CB 0.387 38.818 38.460 -0.047 0.000 0.990 140 Y HN 0.169 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.592 120.500 0.154 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.159 56.100 0.099 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535