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 1y4q_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 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 4.870 126.111 121.223 0.030 0.000 2.418 2 L HA 0.372 4.717 4.340 0.008 0.000 0.274 2 L C 1.052 177.936 176.870 0.024 0.000 1.135 2 L CA 0.433 55.298 54.840 0.041 0.000 0.870 2 L CB 1.294 43.398 42.059 0.074 0.000 1.154 2 L HN 0.864 nan 8.230 nan 0.000 0.462 3 S N 3.713 119.423 115.700 0.016 0.000 2.645 3 S HA 0.351 4.826 4.470 0.008 0.000 0.266 3 S C -1.848 172.755 174.600 0.005 0.000 1.258 3 S CA -1.198 57.006 58.200 0.007 0.000 0.990 3 S CB 1.267 64.468 63.200 0.003 0.000 0.967 3 S HN 0.384 nan 8.310 nan 0.000 0.556 4 P HA 0.046 nan 4.420 nan 0.000 0.217 4 P C 1.511 178.807 177.300 -0.007 0.000 1.150 4 P CA 1.677 64.775 63.100 -0.004 0.000 0.832 4 P CB -0.250 31.447 31.700 -0.004 0.000 0.787 5 A N 0.059 122.875 122.820 -0.006 0.000 1.877 5 A HA -0.227 4.098 4.320 0.008 0.000 0.216 5 A C 2.047 179.624 177.584 -0.012 0.000 1.186 5 A CA 2.037 54.069 52.037 -0.009 0.000 0.620 5 A CB -1.468 17.527 19.000 -0.009 0.000 0.822 5 A HN 0.079 nan 8.150 nan 0.000 0.443 6 D N -0.028 120.368 120.400 -0.007 0.000 2.104 6 D HA -0.149 4.495 4.640 0.008 0.000 0.194 6 D C 1.938 178.222 176.300 -0.026 0.000 0.994 6 D CA 1.570 55.568 54.000 -0.004 0.000 0.830 6 D CB -0.304 40.507 40.800 0.018 0.000 0.959 6 D HN 0.525 nan 8.370 nan 0.000 0.452 7 K N 0.055 120.441 120.400 -0.023 0.000 2.097 7 K HA -0.077 4.248 4.320 0.008 0.000 0.206 7 K C 2.178 178.742 176.600 -0.060 0.000 1.049 7 K CA 1.125 57.382 56.287 -0.049 0.000 0.933 7 K CB -0.215 32.269 32.500 -0.026 0.000 0.717 7 K HN 0.077 nan 8.250 nan 0.000 0.442 8 T N 1.475 116.007 114.554 -0.036 0.000 2.701 8 T HA -0.089 4.265 4.350 0.008 0.000 0.263 8 T C 1.591 176.275 174.700 -0.027 0.000 1.040 8 T CA 1.298 63.382 62.100 -0.028 0.000 1.147 8 T CB -0.272 68.586 68.868 -0.017 0.000 0.865 8 T HN 0.186 nan 8.240 nan 0.000 0.426 9 N N 1.076 119.760 118.700 -0.027 0.000 2.036 9 N HA -0.098 4.647 4.740 0.008 0.000 0.195 9 N C 1.980 177.477 175.510 -0.022 0.000 1.037 9 N CA 0.929 53.968 53.050 -0.018 0.000 0.855 9 N CB -1.004 37.472 38.487 -0.018 0.000 1.033 9 N HN 0.180 nan 8.380 nan 0.000 0.423 10 V N 1.448 121.317 119.914 -0.076 0.000 2.255 10 V HA -0.231 3.893 4.120 0.008 0.000 0.247 10 V C 2.148 178.189 176.094 -0.088 0.000 1.051 10 V CA 1.641 63.847 62.300 -0.158 0.000 1.018 10 V CB -0.432 31.123 31.823 -0.445 0.000 0.641 10 V HN 0.340 nan 8.190 nan 0.000 0.445 11 K N 0.075 120.424 120.400 -0.087 0.000 2.152 11 K HA -0.139 4.185 4.320 0.008 0.000 0.206 11 K C 2.253 178.879 176.600 0.044 0.000 1.048 11 K CA 1.410 57.687 56.287 -0.017 0.000 0.933 11 K CB -0.414 32.067 32.500 -0.031 0.000 0.721 11 K HN 0.503 nan 8.250 nan 0.000 0.447 12 A N 1.695 124.532 122.820 0.027 0.000 1.835 12 A HA -0.133 4.192 4.320 0.008 0.000 0.215 12 A C 2.435 180.059 177.584 0.066 0.000 1.199 12 A CA 1.895 53.955 52.037 0.037 0.000 0.615 12 A CB -1.073 17.941 19.000 0.023 0.000 0.838 12 A HN 0.307 nan 8.150 nan 0.000 0.444 13 A N -1.640 121.233 122.820 0.088 0.000 1.884 13 A HA -0.269 4.056 4.320 0.008 0.000 0.219 13 A C 2.184 179.860 177.584 0.153 0.000 1.197 13 A CA 1.690 53.806 52.037 0.132 0.000 0.637 13 A CB -1.101 18.004 19.000 0.176 0.000 0.827 13 A HN 0.841 nan 8.150 nan 0.000 0.450 14 W N 0.529 121.827 121.300 -0.004 0.000 2.425 14 W HA -0.091 4.575 4.660 0.009 0.000 0.277 14 W C 2.152 178.673 176.519 0.003 0.000 1.231 14 W CA 1.202 58.548 57.345 0.002 0.000 1.248 14 W CB -0.367 29.068 29.460 -0.043 0.000 1.117 14 W HN 0.426 nan 8.180 nan 0.000 0.568 15 G N 0.886 109.739 108.800 0.089 0.000 2.440 15 G HA2 -0.282 3.682 3.960 0.008 0.000 0.218 15 G HA3 -0.282 3.682 3.960 0.008 0.000 0.218 15 G C 1.597 176.467 174.900 -0.049 0.000 1.154 15 G CA 0.747 45.859 45.100 0.019 0.000 0.767 15 G HN 0.045 nan 8.290 nan 0.000 0.552 16 K N 0.310 120.686 120.400 -0.040 0.000 2.217 16 K HA 0.074 4.399 4.320 0.008 0.000 0.202 16 K C 2.604 179.150 176.600 -0.091 0.000 1.051 16 K CA 0.341 56.608 56.287 -0.035 0.000 0.952 16 K CB -0.502 32.006 32.500 0.013 0.000 0.736 16 K HN 0.285 nan 8.250 nan 0.000 0.453 17 V N 0.822 120.592 119.914 -0.240 0.000 2.287 17 V HA -0.236 3.888 4.120 0.008 0.000 0.248 17 V C 1.847 177.717 176.094 -0.373 0.000 1.053 17 V CA 1.929 63.977 62.300 -0.420 0.000 1.027 17 V CB -1.229 30.002 31.823 -0.987 0.000 0.646 17 V HN 0.596 nan 8.190 nan 0.000 0.447 18 G N 0.082 108.671 108.800 -0.353 0.000 2.634 18 G HA2 -0.356 3.609 3.960 0.008 0.000 0.309 18 G HA3 -0.356 3.609 3.960 0.008 0.000 0.309 18 G C 1.062 175.759 174.900 -0.337 0.000 1.265 18 G CA 0.755 45.695 45.100 -0.266 0.000 0.998 18 G HN 1.297 nan 8.290 nan 0.000 0.551 19 A N -0.623 121.963 122.820 -0.391 0.000 2.248 19 A HA 0.152 4.477 4.320 0.008 0.000 0.210 19 A C 1.640 178.864 177.584 -0.600 0.000 1.174 19 A CA 1.967 53.736 52.037 -0.447 0.000 0.750 19 A CB -0.537 18.209 19.000 -0.424 0.000 0.780 19 A HN 0.717 nan 8.150 nan 0.000 0.478 20 H N -1.480 117.316 119.070 -0.456 0.000 2.622 20 H HA 0.297 4.858 4.556 0.008 0.000 0.269 20 H C 2.261 177.059 175.328 -0.884 0.000 0.977 20 H CA 0.597 56.223 56.048 -0.704 0.000 1.179 20 H CB -0.120 29.003 29.762 -1.065 0.000 1.458 20 H HN 0.528 nan 8.280 nan 0.000 0.531 21 A N 1.364 123.839 122.820 -0.574 0.000 1.927 21 A HA -0.191 4.133 4.320 0.008 0.000 0.220 21 A C 2.747 180.255 177.584 -0.127 0.000 1.185 21 A CA 1.885 53.696 52.037 -0.377 0.000 0.639 21 A CB -1.211 17.689 19.000 -0.166 0.000 0.820 21 A HN 0.461 nan 8.150 nan 0.000 0.451 22 G N -0.355 108.381 108.800 -0.107 0.000 2.440 22 G HA2 -0.218 3.747 3.960 0.008 0.000 0.218 22 G HA3 -0.218 3.747 3.960 0.008 0.000 0.218 22 G C 1.388 176.288 174.900 -0.000 0.000 1.154 22 G CA 1.036 46.121 45.100 -0.026 0.000 0.767 22 G HN 0.732 nan 8.290 nan 0.000 0.552 23 E N -0.337 119.841 120.200 -0.037 0.000 2.107 23 E HA -0.094 4.261 4.350 0.008 0.000 0.191 23 E C 2.185 178.897 176.600 0.186 0.000 0.982 23 E CA 0.801 57.236 56.400 0.059 0.000 0.809 23 E CB -0.213 29.534 29.700 0.079 0.000 0.756 23 E HN 0.497 nan 8.360 nan 0.000 0.459 24 Y N 1.006 121.253 120.300 -0.089 0.000 2.314 24 Y HA 0.044 4.599 4.550 0.008 0.000 0.293 24 Y C 2.555 178.455 175.900 -0.001 0.000 1.129 24 Y CA 0.698 58.740 58.100 -0.096 0.000 1.201 24 Y CB -1.272 37.095 38.460 -0.155 0.000 0.999 24 Y HN 0.070 nan 8.280 nan 0.000 0.541 25 G N 0.151 109.058 108.800 0.178 0.000 2.453 25 G HA2 -0.234 3.731 3.960 0.008 0.000 0.215 25 G HA3 -0.234 3.731 3.960 0.008 0.000 0.215 25 G C 2.018 176.967 174.900 0.082 0.000 1.201 25 G CA 1.570 46.746 45.100 0.126 0.000 0.784 25 G HN 0.431 nan 8.290 nan 0.000 0.545 26 A N 0.652 123.522 122.820 0.083 0.000 1.917 26 A HA -0.139 4.186 4.320 0.008 0.000 0.219 26 A C 2.202 179.829 177.584 0.072 0.000 1.182 26 A CA 2.242 54.327 52.037 0.080 0.000 0.633 26 A CB -0.568 18.476 19.000 0.073 0.000 0.819 26 A HN 0.528 nan 8.150 nan 0.000 0.448 27 E N -0.355 119.898 120.200 0.087 0.000 2.106 27 E HA -0.076 4.278 4.350 0.008 0.000 0.192 27 E C 2.110 178.725 176.600 0.026 0.000 0.984 27 E CA 0.894 57.339 56.400 0.075 0.000 0.806 27 E CB -0.247 29.505 29.700 0.087 0.000 0.750 27 E HN 0.548 nan 8.360 nan 0.000 0.458 28 A N 1.008 123.838 122.820 0.017 0.000 1.933 28 A HA -0.137 4.187 4.320 0.008 0.000 0.218 28 A C 2.162 179.680 177.584 -0.110 0.000 1.175 28 A CA 0.998 53.022 52.037 -0.020 0.000 0.628 28 A CB -0.546 18.465 19.000 0.020 0.000 0.814 28 A HN 0.294 nan 8.150 nan 0.000 0.444 29 L N -0.966 120.160 121.223 -0.161 0.000 2.027 29 L HA -0.185 4.160 4.340 0.008 0.000 0.206 29 L C 2.695 179.226 176.870 -0.564 0.000 1.074 29 L CA 1.785 56.339 54.840 -0.477 0.000 0.745 29 L CB -0.526 41.340 42.059 -0.322 0.000 0.898 29 L HN 0.566 nan 8.230 nan 0.000 0.433 30 E N 0.510 120.622 120.200 -0.146 0.000 2.118 30 E HA -0.259 4.096 4.350 0.008 0.000 0.195 30 E C 2.311 178.914 176.600 0.005 0.000 0.992 30 E CA 1.320 57.750 56.400 0.049 0.000 0.804 30 E CB 0.105 29.897 29.700 0.153 0.000 0.741 30 E HN 0.401 nan 8.360 nan 0.000 0.458 31 R N -0.162 120.313 120.500 -0.041 0.000 2.115 31 R HA -0.055 4.289 4.340 0.008 0.000 0.230 31 R C 2.486 178.779 176.300 -0.012 0.000 1.111 31 R CA 1.348 57.432 56.100 -0.026 0.000 0.976 31 R CB -0.264 30.020 30.300 -0.028 0.000 0.870 31 R HN 0.319 nan 8.270 nan 0.000 0.445 32 M N 0.127 119.683 119.600 -0.074 0.000 2.156 32 M HA -0.105 4.379 4.480 0.008 0.000 0.264 32 M C 1.170 177.523 176.300 0.088 0.000 1.067 32 M CA 1.663 56.989 55.300 0.044 0.000 1.131 32 M CB 0.061 32.588 32.600 -0.122 0.000 1.368 32 M HN 0.003 nan 8.290 nan 0.000 0.416 33 F N 0.803 120.799 119.950 0.076 0.000 2.171 33 F HA -0.163 4.368 4.527 0.007 0.000 0.300 33 F C 2.088 177.908 175.800 0.032 0.000 1.090 33 F CA 1.240 59.268 58.000 0.047 0.000 1.293 33 F CB -1.105 37.896 39.000 0.001 0.000 1.013 33 F HN 0.149 nan 8.300 nan 0.000 0.486 34 L N -1.371 119.949 121.223 0.161 0.000 2.095 34 L HA -0.112 4.233 4.340 0.008 0.000 0.204 34 L C 2.347 179.178 176.870 -0.066 0.000 1.080 34 L CA 1.054 55.923 54.840 0.048 0.000 0.759 34 L CB -0.642 41.433 42.059 0.028 0.000 0.914 34 L HN 0.018 nan 8.230 nan 0.000 0.439 35 S N -0.628 114.958 115.700 -0.189 0.000 2.395 35 S HA 0.046 4.521 4.470 0.008 0.000 0.225 35 S C 0.399 174.550 174.600 -0.749 0.000 1.027 35 S CA 0.767 58.626 58.200 -0.569 0.000 0.965 35 S CB 0.015 62.652 63.200 -0.939 0.000 0.812 35 S HN 0.201 nan 8.310 nan 0.000 0.482 36 F N 1.589 121.588 119.950 0.082 0.000 2.550 36 F HA 0.376 4.908 4.527 0.008 0.000 0.348 36 F C -2.063 173.814 175.800 0.128 0.000 1.219 36 F CA -2.236 55.817 58.000 0.089 0.000 1.203 36 F CB 1.202 40.249 39.000 0.079 0.000 1.436 36 F HN -0.036 nan 8.300 nan 0.000 0.541 37 P HA -0.174 nan 4.420 nan 0.000 0.221 37 P C 1.628 179.043 177.300 0.191 0.000 1.145 37 P CA 1.505 64.713 63.100 0.181 0.000 0.795 37 P CB -0.176 31.586 31.700 0.103 0.000 0.775 38 T N -2.678 111.996 114.554 0.201 0.000 2.929 38 T HA -0.132 4.223 4.350 0.008 0.000 0.271 38 T C 1.716 176.559 174.700 0.238 0.000 1.085 38 T CA 1.937 64.141 62.100 0.174 0.000 1.125 38 T CB -1.746 67.215 68.868 0.154 0.000 0.874 38 T HN 0.262 nan 8.240 nan 0.000 0.494 39 T N -0.138 114.614 114.554 0.332 0.000 3.035 39 T HA 0.071 4.425 4.350 0.008 0.000 0.268 39 T C 1.771 176.806 174.700 0.559 0.000 1.109 39 T CA 0.540 62.917 62.100 0.461 0.000 1.119 39 T CB -0.434 68.672 68.868 0.397 0.000 0.900 39 T HN 0.468 nan 8.240 nan 0.000 0.503 40 K N 1.398 122.021 120.400 0.372 0.000 2.362 40 K HA -0.050 4.275 4.320 0.008 0.000 0.200 40 K C 2.601 179.294 176.600 0.156 0.000 1.046 40 K CA 1.469 57.877 56.287 0.203 0.000 0.952 40 K CB -0.486 32.022 32.500 0.014 0.000 0.753 40 K HN 0.681 nan 8.250 nan 0.000 0.466 41 T N -1.523 113.072 114.554 0.069 0.000 2.897 41 T HA -0.183 4.171 4.350 0.008 0.000 0.271 41 T C 1.433 175.973 174.700 -0.266 0.000 1.084 41 T CA 1.020 63.032 62.100 -0.147 0.000 1.123 41 T CB -0.332 68.375 68.868 -0.268 0.000 0.865 41 T HN 0.219 nan 8.240 nan 0.000 0.496 42 Y N -0.157 120.168 120.300 0.041 0.000 2.466 42 Y HA 0.439 4.994 4.550 0.008 0.000 0.272 42 Y C 0.435 176.047 175.900 -0.480 0.000 1.169 42 Y CA -0.924 57.039 58.100 -0.228 0.000 1.285 42 Y CB 0.167 38.406 38.460 -0.369 0.000 1.078 42 Y HN 0.247 nan 8.280 nan 0.000 0.523 43 F N -0.200 119.723 119.950 -0.045 0.000 2.749 43 F HA 0.329 4.861 4.527 0.008 0.000 0.380 43 F C -1.675 174.055 175.800 -0.116 0.000 1.365 43 F CA -2.225 55.614 58.000 -0.268 0.000 1.186 43 F CB 0.378 39.019 39.000 -0.598 0.000 1.080 43 F HN -0.126 nan 8.300 nan 0.000 0.513 44 P HA -0.232 nan 4.420 nan 0.000 0.218 44 P C 1.167 178.587 177.300 0.199 0.000 1.148 44 P CA 1.800 64.977 63.100 0.130 0.000 0.822 44 P CB -0.164 31.583 31.700 0.077 0.000 0.784 45 H N -2.648 116.485 119.070 0.104 0.000 2.547 45 H HA 0.240 4.800 4.556 0.007 0.000 0.266 45 H C 0.492 176.027 175.328 0.345 0.000 0.988 45 H CA -0.567 55.587 56.048 0.176 0.000 1.147 45 H CB -1.255 28.609 29.762 0.170 0.000 1.365 45 H HN 0.157 nan 8.280 nan 0.000 0.589 46 F N 1.151 120.961 119.950 -0.233 0.000 2.450 46 F HA 0.211 4.742 4.527 0.006 0.000 0.328 46 F C 0.251 175.974 175.800 -0.129 0.000 1.068 46 F CA -1.413 56.453 58.000 -0.223 0.000 1.007 46 F CB 1.602 40.455 39.000 -0.244 0.000 1.251 46 F HN -0.011 nan 8.300 nan 0.000 0.492 47 D N 2.512 122.914 120.400 0.004 0.000 2.396 47 D HA 0.206 4.851 4.640 0.008 0.000 0.225 47 D C 0.114 176.399 176.300 -0.025 0.000 1.121 47 D CA -0.047 53.938 54.000 -0.023 0.000 0.853 47 D CB 0.608 41.378 40.800 -0.049 0.000 1.043 47 D HN 0.412 nan 8.370 nan 0.000 0.500 48 L N 2.562 123.753 121.223 -0.053 0.000 2.627 48 L HA 0.099 4.443 4.340 0.008 0.000 0.232 48 L C 0.963 177.824 176.870 -0.016 0.000 1.150 48 L CA -0.266 54.505 54.840 -0.115 0.000 0.917 48 L CB -0.665 41.194 42.059 -0.334 0.000 1.104 48 L HN 0.329 nan 8.230 nan 0.000 0.445 49 S N -1.793 113.909 115.700 0.004 0.000 2.585 49 S HA 0.033 4.507 4.470 0.008 0.000 0.273 49 S C 0.035 174.677 174.600 0.070 0.000 1.339 49 S CA -0.556 57.669 58.200 0.042 0.000 1.028 49 S CB 0.625 63.839 63.200 0.024 0.000 0.906 49 S HN 0.322 nan 8.310 nan 0.000 0.528 50 H N 1.156 120.246 119.070 0.034 0.000 3.070 50 H HA 0.376 4.937 4.556 0.008 0.000 0.313 50 H C 1.565 176.912 175.328 0.031 0.000 0.997 50 H CA 1.477 57.550 56.048 0.042 0.000 1.438 50 H CB -0.351 29.431 29.762 0.034 0.000 1.455 50 H HN 1.223 nan 8.280 nan 0.000 0.575 51 G N 3.485 111.906 108.800 -0.632 0.000 2.143 51 G HA2 -0.309 3.656 3.960 0.008 0.000 0.249 51 G HA3 -0.309 3.656 3.960 0.008 0.000 0.249 51 G C 0.295 175.084 174.900 -0.184 0.000 0.981 51 G CA 0.403 45.227 45.100 -0.460 0.000 0.665 51 G HN 1.085 nan 8.290 nan 0.000 0.528 52 S N -0.330 115.301 115.700 -0.115 0.000 2.549 52 S HA 0.620 5.094 4.470 0.008 0.000 0.283 52 S C 1.679 176.229 174.600 -0.084 0.000 1.320 52 S CA 0.588 58.739 58.200 -0.082 0.000 1.058 52 S CB 1.814 64.974 63.200 -0.067 0.000 0.882 52 S HN 1.715 nan 8.310 nan 0.000 0.498 53 A N 2.406 125.171 122.820 -0.091 0.000 2.015 53 A HA -0.075 4.250 4.320 0.008 0.000 0.219 53 A C 2.293 179.805 177.584 -0.121 0.000 1.163 53 A CA 1.234 53.221 52.037 -0.084 0.000 0.646 53 A CB -0.702 18.254 19.000 -0.073 0.000 0.806 53 A HN 0.930 nan 8.150 nan 0.000 0.448 54 Q N -0.659 119.009 119.800 -0.220 0.000 2.079 54 Q HA -0.093 4.252 4.340 0.008 0.000 0.200 54 Q C 2.119 177.948 176.000 -0.284 0.000 0.974 54 Q CA 1.598 57.119 55.803 -0.471 0.000 0.840 54 Q CB -0.189 28.008 28.738 -0.901 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.430 55 V N 1.082 120.949 119.914 -0.077 0.000 2.358 55 V HA -0.251 3.874 4.120 0.008 0.000 0.246 55 V C 2.064 178.251 176.094 0.155 0.000 1.047 55 V CA 1.649 64.059 62.300 0.183 0.000 1.035 55 V CB -0.382 31.567 31.823 0.210 0.000 0.658 55 V HN 0.277 nan 8.190 nan 0.000 0.452 56 K N 0.185 120.617 120.400 0.055 0.000 2.009 56 K HA -0.141 4.184 4.320 0.008 0.000 0.210 56 K C 2.275 178.914 176.600 0.065 0.000 1.049 56 K CA 1.616 57.929 56.287 0.043 0.000 0.929 56 K CB -0.766 31.733 32.500 -0.001 0.000 0.714 56 K HN 0.544 nan 8.250 nan 0.000 0.440 57 G N 0.268 109.099 108.800 0.053 0.000 2.446 57 G HA2 -0.325 3.640 3.960 0.008 0.000 0.217 57 G HA3 -0.325 3.640 3.960 0.008 0.000 0.217 57 G C 1.331 176.322 174.900 0.152 0.000 1.168 57 G CA 1.478 46.622 45.100 0.072 0.000 0.771 57 G HN 0.387 nan 8.290 nan 0.000 0.551 58 H N 0.807 119.967 119.070 0.150 0.000 2.387 58 H HA 0.015 4.574 4.556 0.007 0.000 0.299 58 H C 2.660 178.106 175.328 0.197 0.000 1.090 58 H CA 1.809 58.016 56.048 0.265 0.000 1.332 58 H CB -0.556 29.517 29.762 0.518 0.000 1.386 58 H HN 0.242 nan 8.280 nan 0.000 0.516 59 G N 0.564 109.428 108.800 0.107 0.000 2.440 59 G HA2 -0.318 3.646 3.960 0.008 0.000 0.218 59 G HA3 -0.318 3.646 3.960 0.008 0.000 0.218 59 G C 1.735 176.645 174.900 0.016 0.000 1.154 59 G CA 0.811 45.934 45.100 0.038 0.000 0.767 59 G HN 0.406 nan 8.290 nan 0.000 0.552 60 K N 0.379 120.799 120.400 0.033 0.000 2.002 60 K HA -0.110 4.215 4.320 0.008 0.000 0.209 60 K C 2.564 179.184 176.600 0.032 0.000 1.048 60 K CA 1.540 57.848 56.287 0.035 0.000 0.930 60 K CB -0.206 32.315 32.500 0.035 0.000 0.714 60 K HN 0.142 nan 8.250 nan 0.000 0.438 61 K N 0.219 120.630 120.400 0.018 0.000 2.034 61 K HA -0.168 4.156 4.320 0.008 0.000 0.214 61 K C 1.981 178.575 176.600 -0.010 0.000 1.051 61 K CA 1.845 58.143 56.287 0.019 0.000 0.931 61 K CB -0.251 32.274 32.500 0.042 0.000 0.715 61 K HN -0.011 nan 8.250 nan 0.000 0.446 62 V N 0.645 120.496 119.914 -0.104 0.000 2.343 62 V HA -0.273 3.852 4.120 0.008 0.000 0.247 62 V C 2.215 178.340 176.094 0.050 0.000 1.051 62 V CA 1.991 64.259 62.300 -0.053 0.000 1.036 62 V CB -0.774 30.974 31.823 -0.125 0.000 0.654 62 V HN 0.445 nan 8.190 nan 0.000 0.451 63 A N 0.173 123.051 122.820 0.097 0.000 1.865 63 A HA -0.292 4.032 4.320 0.008 0.000 0.217 63 A C 1.983 179.705 177.584 0.230 0.000 1.191 63 A CA 2.257 54.435 52.037 0.235 0.000 0.623 63 A CB -0.803 18.319 19.000 0.204 0.000 0.826 63 A HN 0.531 nan 8.150 nan 0.000 0.444 64 D N -0.012 120.475 120.400 0.144 0.000 2.133 64 D HA -0.095 4.550 4.640 0.008 0.000 0.195 64 D C 2.163 178.522 176.300 0.098 0.000 0.997 64 D CA 1.689 55.764 54.000 0.125 0.000 0.840 64 D CB -0.437 40.415 40.800 0.086 0.000 0.947 64 D HN 0.451 nan 8.370 nan 0.000 0.452 65 A N 0.219 123.079 122.820 0.067 0.000 1.969 65 A HA -0.074 4.251 4.320 0.008 0.000 0.218 65 A C 2.335 179.919 177.584 0.001 0.000 1.169 65 A CA 0.706 52.764 52.037 0.036 0.000 0.635 65 A CB -0.608 18.414 19.000 0.036 0.000 0.810 65 A HN 0.208 nan 8.150 nan 0.000 0.445 66 L N -0.870 120.336 121.223 -0.028 0.000 2.056 66 L HA -0.152 4.193 4.340 0.008 0.000 0.207 66 L C 2.805 179.518 176.870 -0.261 0.000 1.078 66 L CA 1.726 56.459 54.840 -0.177 0.000 0.749 66 L CB -0.906 40.966 42.059 -0.312 0.000 0.901 66 L HN 0.343 nan 8.230 nan 0.000 0.433 67 T N -0.449 114.037 114.554 -0.113 0.000 2.652 67 T HA -0.246 4.108 4.350 0.008 0.000 0.267 67 T C 1.655 176.387 174.700 0.053 0.000 1.039 67 T CA 2.069 64.185 62.100 0.028 0.000 1.153 67 T CB -0.392 68.651 68.868 0.292 0.000 0.863 67 T HN 0.316 nan 8.240 nan 0.000 0.428 68 N N 1.149 119.906 118.700 0.094 0.000 2.223 68 N HA -0.052 4.692 4.740 0.008 0.000 0.185 68 N C 1.762 177.403 175.510 0.218 0.000 1.016 68 N CA 1.354 54.504 53.050 0.166 0.000 0.863 68 N CB -0.318 38.218 38.487 0.083 0.000 0.983 68 N HN 0.377 nan 8.380 nan 0.000 0.429 69 A N -0.355 122.530 122.820 0.110 0.000 1.929 69 A HA 0.025 4.350 4.320 0.008 0.000 0.216 69 A C 2.337 180.047 177.584 0.210 0.000 1.176 69 A CA 1.154 53.282 52.037 0.152 0.000 0.628 69 A CB -0.633 18.422 19.000 0.091 0.000 0.816 69 A HN 0.173 nan 8.150 nan 0.000 0.444 70 V N 0.021 119.979 119.914 0.075 0.000 2.358 70 V HA -0.235 3.890 4.120 0.008 0.000 0.246 70 V C 3.052 179.124 176.094 -0.038 0.000 1.047 70 V CA 1.871 64.105 62.300 -0.109 0.000 1.035 70 V CB -1.202 30.436 31.823 -0.309 0.000 0.658 70 V HN 0.587 nan 8.190 nan 0.000 0.452 71 A N -0.389 122.434 122.820 0.004 0.000 1.940 71 A HA -0.211 4.114 4.320 0.008 0.000 0.219 71 A C 1.567 178.982 177.584 -0.281 0.000 1.176 71 A CA 1.898 53.875 52.037 -0.100 0.000 0.631 71 A CB -0.579 18.385 19.000 -0.059 0.000 0.814 71 A HN 0.759 nan 8.150 nan 0.000 0.446 72 H N -1.896 117.186 119.070 0.019 0.000 2.490 72 H HA 0.351 4.914 4.556 0.012 0.000 0.285 72 H C 1.010 176.360 175.328 0.035 0.000 1.127 72 H CA -0.022 56.039 56.048 0.022 0.000 0.993 72 H CB 0.121 29.895 29.762 0.019 0.000 1.653 72 H HN 0.120 nan 8.280 nan 0.000 0.557 73 V N 0.203 120.178 119.914 0.103 0.000 2.660 73 V HA -0.243 3.882 4.120 0.008 0.000 0.257 73 V C 1.271 177.417 176.094 0.087 0.000 1.088 73 V CA 2.101 64.469 62.300 0.114 0.000 1.106 73 V CB 0.028 31.876 31.823 0.042 0.000 0.686 73 V HN 0.566 nan 8.190 nan 0.000 0.481 74 D N -0.733 119.703 120.400 0.061 0.000 2.323 74 D HA -0.002 4.642 4.640 0.008 0.000 0.209 74 D C 0.804 177.136 176.300 0.054 0.000 0.973 74 D CA 0.937 54.964 54.000 0.045 0.000 0.874 74 D CB 0.228 41.043 40.800 0.024 0.000 0.930 74 D HN 0.524 nan 8.370 nan 0.000 0.521 75 D N -0.392 120.058 120.400 0.083 0.000 2.952 75 D HA 0.147 4.791 4.640 0.008 0.000 0.373 75 D C 1.462 177.800 176.300 0.064 0.000 1.360 75 D CA -0.111 53.933 54.000 0.073 0.000 0.788 75 D CB 0.066 40.925 40.800 0.099 0.000 1.192 75 D HN -0.165 nan 8.370 nan 0.000 0.462 76 M N 0.097 119.728 119.600 0.051 0.000 2.073 76 M HA -0.089 4.395 4.480 0.008 0.000 0.258 76 M C -0.778 175.509 176.300 -0.022 0.000 1.070 76 M CA 1.946 57.256 55.300 0.018 0.000 1.103 76 M CB -1.195 31.405 32.600 -0.000 0.000 1.321 76 M HN 0.105 nan 8.290 nan 0.000 0.405 77 P HA -0.141 nan 4.420 nan 0.000 0.216 77 P C 0.622 177.904 177.300 -0.030 0.000 1.150 77 P CA 1.519 64.599 63.100 -0.034 0.000 0.843 77 P CB -0.132 31.552 31.700 -0.026 0.000 0.787 78 N N -1.348 117.339 118.700 -0.020 0.000 2.251 78 N HA 0.005 4.750 4.740 0.008 0.000 0.181 78 N C 1.708 177.182 175.510 -0.059 0.000 1.019 78 N CA 0.954 53.989 53.050 -0.025 0.000 0.862 78 N CB -0.643 37.840 38.487 -0.006 0.000 0.992 78 N HN -0.055 nan 8.380 nan 0.000 0.429 79 A N 0.156 122.925 122.820 -0.085 0.000 2.019 79 A HA -0.005 4.320 4.320 0.008 0.000 0.219 79 A C 1.390 178.896 177.584 -0.130 0.000 1.164 79 A CA 1.035 52.953 52.037 -0.198 0.000 0.644 79 A CB -0.360 18.459 19.000 -0.301 0.000 0.805 79 A HN 0.265 nan 8.150 nan 0.000 0.449 80 L N 0.130 121.307 121.223 -0.077 0.000 2.910 80 L HA 0.074 4.418 4.340 0.008 0.000 0.252 80 L C 2.181 179.033 176.870 -0.031 0.000 1.195 80 L CA 0.499 55.306 54.840 -0.054 0.000 1.003 80 L CB -0.001 42.019 42.059 -0.066 0.000 1.328 80 L HN 0.471 nan 8.230 nan 0.000 0.540 81 S N 1.322 117.006 115.700 -0.027 0.000 2.369 81 S HA -0.339 4.136 4.470 0.008 0.000 0.225 81 S C 2.214 176.820 174.600 0.011 0.000 1.043 81 S CA 1.512 59.707 58.200 -0.009 0.000 1.074 81 S CB -0.406 62.791 63.200 -0.006 0.000 0.962 81 S HN 0.410 nan 8.310 nan 0.000 0.433 82 A N 1.693 124.523 122.820 0.016 0.000 1.883 82 A HA 0.021 4.345 4.320 0.008 0.000 0.217 82 A C 2.360 179.980 177.584 0.060 0.000 1.186 82 A CA 1.819 53.876 52.037 0.034 0.000 0.624 82 A CB -1.034 17.984 19.000 0.029 0.000 0.822 82 A HN 0.509 nan 8.150 nan 0.000 0.444 83 L N -0.083 121.183 121.223 0.072 0.000 2.083 83 L HA -0.120 4.225 4.340 0.008 0.000 0.209 83 L C 2.809 179.796 176.870 0.194 0.000 1.083 83 L CA 2.048 56.981 54.840 0.156 0.000 0.752 83 L CB -0.398 41.732 42.059 0.119 0.000 0.899 83 L HN 0.333 nan 8.230 nan 0.000 0.433 84 S N -0.780 114.962 115.700 0.071 0.000 2.382 84 S HA -0.177 4.298 4.470 0.008 0.000 0.228 84 S C 1.537 176.144 174.600 0.012 0.000 1.027 84 S CA 1.195 59.414 58.200 0.033 0.000 0.991 84 S CB -0.314 62.873 63.200 -0.022 0.000 0.823 84 S HN 0.457 nan 8.310 nan 0.000 0.469 85 D N 1.384 121.784 120.400 0.000 0.000 2.077 85 D HA -0.057 4.587 4.640 0.008 0.000 0.193 85 D C 2.006 178.263 176.300 -0.072 0.000 0.989 85 D CA 0.718 54.689 54.000 -0.049 0.000 0.831 85 D CB -0.683 40.154 40.800 0.061 0.000 0.979 85 D HN 0.200 nan 8.370 nan 0.000 0.449 86 L N 0.885 122.118 121.223 0.016 0.000 2.010 86 L HA -0.270 4.075 4.340 0.008 0.000 0.219 86 L C 2.122 178.932 176.870 -0.100 0.000 1.077 86 L CA 2.084 56.908 54.840 -0.026 0.000 0.773 86 L CB -0.945 41.106 42.059 -0.012 0.000 0.892 86 L HN 0.127 nan 8.230 nan 0.000 0.436 87 H N -0.627 118.446 119.070 0.005 0.000 2.321 87 H HA 0.004 4.564 4.556 0.005 0.000 0.300 87 H C 2.144 177.390 175.328 -0.136 0.000 1.087 87 H CA 1.737 57.824 56.048 0.066 0.000 1.319 87 H CB -0.511 29.422 29.762 0.285 0.000 1.379 87 H HN 0.541 nan 8.280 nan 0.000 0.501 88 A N 0.211 122.909 122.820 -0.203 0.000 1.929 88 A HA -0.137 4.187 4.320 0.008 0.000 0.216 88 A C 1.385 178.624 177.584 -0.575 0.000 1.176 88 A CA 1.576 53.196 52.037 -0.695 0.000 0.628 88 A CB -0.136 18.488 19.000 -0.626 0.000 0.816 88 A HN 0.463 nan 8.150 nan 0.000 0.444 89 H N -1.715 117.265 119.070 -0.150 0.000 2.750 89 H HA 0.189 4.747 4.556 0.003 0.000 0.263 89 H C 1.682 176.948 175.328 -0.103 0.000 0.964 89 H CA 1.222 57.199 56.048 -0.118 0.000 1.205 89 H CB 0.332 30.052 29.762 -0.069 0.000 1.454 89 H HN 0.670 nan 8.280 nan 0.000 0.503 90 K N 0.824 121.210 120.400 -0.023 0.000 2.344 90 K HA 0.137 4.461 4.320 0.008 0.000 0.229 90 K C 1.763 178.309 176.600 -0.089 0.000 1.112 90 K CA 0.041 56.298 56.287 -0.050 0.000 0.850 90 K CB 0.052 32.522 32.500 -0.051 0.000 1.311 90 K HN -0.051 nan 8.250 nan 0.000 0.448 91 L N 1.146 122.288 121.223 -0.135 0.000 2.012 91 L HA -0.027 4.317 4.340 0.008 0.000 0.210 91 L C 0.744 177.583 176.870 -0.050 0.000 1.073 91 L CA 1.259 56.016 54.840 -0.138 0.000 0.748 91 L CB -0.507 41.382 42.059 -0.283 0.000 0.891 91 L HN 0.365 nan 8.230 nan 0.000 0.431 92 R N -0.514 119.942 120.500 -0.074 0.000 3.416 92 R HA -0.143 4.201 4.340 0.008 0.000 0.263 92 R C -0.543 175.844 176.300 0.144 0.000 1.053 92 R CA -0.129 55.932 56.100 -0.066 0.000 0.705 92 R CB -1.996 28.263 30.300 -0.068 0.000 1.124 92 R HN 0.126 nan 8.270 nan 0.000 0.444 93 V N 0.851 120.869 119.914 0.174 0.000 2.655 93 V HA -0.026 4.099 4.120 0.008 0.000 0.300 93 V C 1.250 177.505 176.094 0.268 0.000 1.044 93 V CA 0.037 62.296 62.300 -0.069 0.000 1.095 93 V CB 1.016 32.642 31.823 -0.328 0.000 0.952 93 V HN 0.200 nan 8.190 nan 0.000 0.485 94 D N 5.759 126.289 120.400 0.218 0.000 2.424 94 D HA 0.074 4.719 4.640 0.008 0.000 0.244 94 D C -1.585 174.838 176.300 0.206 0.000 1.134 94 D CA -1.339 52.821 54.000 0.268 0.000 0.881 94 D CB 1.932 42.880 40.800 0.246 0.000 1.191 94 D HN 0.263 nan 8.370 nan 0.000 0.445 95 P HA -0.162 nan 4.420 nan 0.000 0.218 95 P C 1.503 178.887 177.300 0.139 0.000 1.146 95 P CA 0.568 63.725 63.100 0.097 0.000 0.820 95 P CB 0.288 31.911 31.700 -0.128 0.000 0.778 96 V N -0.499 119.463 119.914 0.079 0.000 2.594 96 V HA -0.260 3.864 4.120 0.008 0.000 0.253 96 V C 1.714 177.809 176.094 0.003 0.000 1.069 96 V CA 2.059 64.377 62.300 0.032 0.000 1.082 96 V CB -1.513 30.325 31.823 0.024 0.000 0.680 96 V HN 0.192 nan 8.190 nan 0.000 0.469 97 N N -0.196 118.500 118.700 -0.007 0.000 2.381 97 N HA -0.076 4.668 4.740 0.008 0.000 0.182 97 N C 1.550 176.937 175.510 -0.206 0.000 1.025 97 N CA 1.031 54.000 53.050 -0.135 0.000 0.888 97 N CB -0.299 38.056 38.487 -0.221 0.000 0.965 97 N HN 0.452 nan 8.380 nan 0.000 0.438 98 F N 1.489 121.366 119.950 -0.122 0.000 2.186 98 F HA -0.061 4.470 4.527 0.007 0.000 0.299 98 F C 1.959 177.691 175.800 -0.113 0.000 1.090 98 F CA 0.959 58.883 58.000 -0.127 0.000 1.307 98 F CB -0.099 38.799 39.000 -0.170 0.000 1.019 98 F HN -0.019 nan 8.300 nan 0.000 0.489 99 K N 0.326 120.750 120.400 0.039 0.000 2.147 99 K HA -0.119 4.205 4.320 0.008 0.000 0.205 99 K C 1.898 178.445 176.600 -0.088 0.000 1.049 99 K CA 1.248 57.522 56.287 -0.022 0.000 0.936 99 K CB -0.419 32.050 32.500 -0.051 0.000 0.722 99 K HN 0.330 nan 8.250 nan 0.000 0.446 100 L N 0.880 121.981 121.223 -0.203 0.000 2.044 100 L HA -0.098 4.247 4.340 0.008 0.000 0.205 100 L C 2.486 179.285 176.870 -0.117 0.000 1.075 100 L CA 0.814 55.430 54.840 -0.374 0.000 0.747 100 L CB -0.489 41.185 42.059 -0.641 0.000 0.903 100 L HN 0.178 nan 8.230 nan 0.000 0.435 101 L N -0.606 120.566 121.223 -0.085 0.000 2.093 101 L HA -0.176 4.169 4.340 0.008 0.000 0.208 101 L C 2.699 179.583 176.870 0.024 0.000 1.085 101 L CA 1.162 55.981 54.840 -0.035 0.000 0.755 101 L CB -0.047 41.966 42.059 -0.076 0.000 0.904 101 L HN 0.263 nan 8.230 nan 0.000 0.435 102 S N -1.030 114.692 115.700 0.038 0.000 2.353 102 S HA -0.296 4.179 4.470 0.008 0.000 0.222 102 S C 1.790 176.459 174.600 0.116 0.000 1.035 102 S CA 1.695 59.940 58.200 0.075 0.000 1.025 102 S CB -0.439 62.802 63.200 0.068 0.000 0.902 102 S HN 0.639 nan 8.310 nan 0.000 0.440 103 H N 0.446 119.537 119.070 0.035 0.000 2.319 103 H HA -0.099 4.461 4.556 0.007 0.000 0.299 103 H C 2.086 177.463 175.328 0.080 0.000 1.092 103 H CA 1.971 58.061 56.048 0.070 0.000 1.302 103 H CB -0.708 29.091 29.762 0.062 0.000 1.373 103 H HN 0.381 nan 8.280 nan 0.000 0.497 104 C N 0.042 119.355 119.300 0.021 0.000 2.419 104 C HA -0.037 4.428 4.460 0.008 0.000 0.283 104 C C 2.678 177.629 174.990 -0.066 0.000 1.373 104 C CA 0.415 59.407 59.018 -0.043 0.000 1.781 104 C CB -1.148 26.634 27.740 0.070 0.000 1.886 104 C HN 0.545 nan 8.230 nan 0.000 0.520 105 L N 0.170 121.389 121.223 -0.007 0.000 2.095 105 L HA 0.046 4.391 4.340 0.008 0.000 0.204 105 L C 2.304 179.185 176.870 0.019 0.000 1.080 105 L CA 1.575 56.447 54.840 0.053 0.000 0.759 105 L CB -0.983 41.147 42.059 0.120 0.000 0.914 105 L HN 0.291 nan 8.230 nan 0.000 0.439 106 L N -1.909 119.304 121.223 -0.017 0.000 1.976 106 L HA -0.227 4.117 4.340 0.008 0.000 0.209 106 L C 2.458 179.125 176.870 -0.339 0.000 1.071 106 L CA 1.082 55.879 54.840 -0.071 0.000 0.746 106 L CB -0.791 41.282 42.059 0.022 0.000 0.890 106 L HN 0.026 nan 8.230 nan 0.000 0.432 107 V N -0.141 119.562 119.914 -0.352 0.000 2.278 107 V HA -0.370 3.755 4.120 0.008 0.000 0.251 107 V C 2.578 178.468 176.094 -0.339 0.000 1.062 107 V CA 2.595 64.668 62.300 -0.378 0.000 1.038 107 V CB -1.028 30.587 31.823 -0.348 0.000 0.646 107 V HN 0.536 nan 8.190 nan 0.000 0.447 108 T N 0.052 114.468 114.554 -0.231 0.000 2.746 108 T HA -0.110 4.245 4.350 0.008 0.000 0.267 108 T C 1.857 176.430 174.700 -0.212 0.000 1.039 108 T CA 1.496 63.493 62.100 -0.170 0.000 1.142 108 T CB -0.257 68.563 68.868 -0.080 0.000 0.866 108 T HN 0.309 nan 8.240 nan 0.000 0.444 109 L N 0.633 121.726 121.223 -0.217 0.000 2.044 109 L HA -0.027 4.318 4.340 0.008 0.000 0.205 109 L C 3.126 179.775 176.870 -0.369 0.000 1.075 109 L CA 1.098 55.832 54.840 -0.176 0.000 0.747 109 L CB -0.781 41.302 42.059 0.040 0.000 0.903 109 L HN 0.246 nan 8.230 nan 0.000 0.435 110 A N 0.394 122.731 122.820 -0.805 0.000 1.892 110 A HA -0.271 4.054 4.320 0.008 0.000 0.218 110 A C 2.439 179.730 177.584 -0.489 0.000 1.188 110 A CA 2.105 53.519 52.037 -1.039 0.000 0.631 110 A CB -0.817 17.379 19.000 -1.340 0.000 0.822 110 A HN 0.428 nan 8.150 nan 0.000 0.447 111 A N -2.390 120.158 122.820 -0.453 0.000 2.121 111 A HA -0.093 4.231 4.320 0.008 0.000 0.218 111 A C 1.866 179.122 177.584 -0.546 0.000 1.154 111 A CA 1.470 53.235 52.037 -0.454 0.000 0.679 111 A CB -0.580 18.113 19.000 -0.512 0.000 0.795 111 A HN 0.717 nan 8.150 nan 0.000 0.458 112 H N -1.939 116.930 119.070 -0.335 0.000 3.017 112 H HA 0.326 4.887 4.556 0.008 0.000 0.255 112 H C 0.009 175.240 175.328 -0.162 0.000 0.990 112 H CA 0.236 56.096 56.048 -0.314 0.000 1.205 112 H CB 0.518 29.899 29.762 -0.636 0.000 1.460 112 H HN 0.297 nan 8.280 nan 0.000 0.478 113 L N 3.218 124.428 121.223 -0.020 0.000 2.892 113 L HA 0.192 4.536 4.340 0.008 0.000 0.251 113 L C -1.680 175.228 176.870 0.063 0.000 1.339 113 L CA -1.297 53.570 54.840 0.046 0.000 0.900 113 L CB 1.232 43.351 42.059 0.100 0.000 1.246 113 L HN -0.049 nan 8.230 nan 0.000 0.524 114 P HA -0.288 nan 4.420 nan 0.000 0.213 114 P C 1.564 178.913 177.300 0.082 0.000 1.176 114 P CA 2.001 65.123 63.100 0.037 0.000 0.919 114 P CB 0.401 32.097 31.700 -0.006 0.000 0.791 115 A N 0.171 123.026 122.820 0.058 0.000 1.892 115 A HA -0.238 4.087 4.320 0.008 0.000 0.218 115 A C 2.112 179.740 177.584 0.073 0.000 1.188 115 A CA 2.357 54.428 52.037 0.055 0.000 0.631 115 A CB -1.384 17.639 19.000 0.038 0.000 0.822 115 A HN 0.200 nan 8.150 nan 0.000 0.447 116 E N -1.538 118.718 120.200 0.094 0.000 2.285 116 E HA 0.046 4.400 4.350 0.008 0.000 0.194 116 E C 0.565 177.249 176.600 0.140 0.000 0.997 116 E CA 0.153 56.614 56.400 0.102 0.000 0.845 116 E CB -0.195 29.569 29.700 0.107 0.000 0.782 116 E HN 0.574 nan 8.360 nan 0.000 0.491 117 F N 2.472 122.433 119.950 0.019 0.000 2.705 117 F HA 0.093 4.625 4.527 0.007 0.000 0.355 117 F C 0.481 176.306 175.800 0.042 0.000 1.172 117 F CA -0.430 57.583 58.000 0.021 0.000 1.332 117 F CB -0.619 38.370 39.000 -0.019 0.000 1.621 117 F HN -0.191 nan 8.300 nan 0.000 0.605 118 T N -0.349 114.144 114.554 -0.101 0.000 2.766 118 T HA 0.200 4.555 4.350 0.008 0.000 0.295 118 T C -1.477 173.102 174.700 -0.202 0.000 1.024 118 T CA -1.453 60.591 62.100 -0.094 0.000 1.018 118 T CB 1.201 70.042 68.868 -0.044 0.000 1.002 118 T HN 0.077 nan 8.240 nan 0.000 0.532 119 P HA -0.047 nan 4.420 nan 0.000 0.216 119 P C 1.583 178.811 177.300 -0.120 0.000 1.153 119 P CA 1.648 64.689 63.100 -0.098 0.000 0.858 119 P CB -0.303 31.367 31.700 -0.049 0.000 0.789 120 A N -0.927 121.838 122.820 -0.092 0.000 1.968 120 A HA -0.096 4.229 4.320 0.008 0.000 0.217 120 A C 2.275 179.810 177.584 -0.081 0.000 1.169 120 A CA 1.404 53.396 52.037 -0.074 0.000 0.638 120 A CB -1.508 17.464 19.000 -0.048 0.000 0.812 120 A HN 0.041 nan 8.150 nan 0.000 0.446 121 V N -0.659 119.185 119.914 -0.116 0.000 2.548 121 V HA -0.234 3.890 4.120 0.008 0.000 0.249 121 V C 2.332 178.337 176.094 -0.149 0.000 1.055 121 V CA 2.034 64.267 62.300 -0.111 0.000 1.065 121 V CB -0.991 30.775 31.823 -0.095 0.000 0.681 121 V HN 0.854 nan 8.190 nan 0.000 0.462 122 H N 0.423 119.199 119.070 -0.489 0.000 2.321 122 H HA -0.172 4.388 4.556 0.007 0.000 0.300 122 H C 2.290 177.532 175.328 -0.143 0.000 1.087 122 H CA 1.449 57.171 56.048 -0.543 0.000 1.319 122 H CB 0.095 29.426 29.762 -0.718 0.000 1.379 122 H HN 0.400 nan 8.280 nan 0.000 0.501 123 A N 0.250 123.042 122.820 -0.047 0.000 1.883 123 A HA -0.203 4.121 4.320 0.008 0.000 0.217 123 A C 2.600 180.202 177.584 0.029 0.000 1.186 123 A CA 1.981 53.987 52.037 -0.052 0.000 0.624 123 A CB -0.897 18.051 19.000 -0.086 0.000 0.822 123 A HN 0.510 nan 8.150 nan 0.000 0.444 124 S N -0.282 115.436 115.700 0.031 0.000 2.348 124 S HA -0.085 4.390 4.470 0.008 0.000 0.221 124 S C 1.866 176.545 174.600 0.132 0.000 1.033 124 S CA 1.437 59.671 58.200 0.058 0.000 1.010 124 S CB -0.490 62.722 63.200 0.020 0.000 0.891 124 S HN 0.489 nan 8.310 nan 0.000 0.442 125 L N 1.126 122.442 121.223 0.156 0.000 2.079 125 L HA -0.195 4.150 4.340 0.008 0.000 0.210 125 L C 2.368 179.416 176.870 0.297 0.000 1.081 125 L CA 1.479 56.476 54.840 0.261 0.000 0.752 125 L CB -0.547 41.681 42.059 0.282 0.000 0.896 125 L HN 0.291 nan 8.230 nan 0.000 0.433 126 D N 0.077 120.624 120.400 0.244 0.000 2.092 126 D HA -0.206 4.438 4.640 0.008 0.000 0.193 126 D C 2.181 178.561 176.300 0.133 0.000 0.994 126 D CA 1.423 55.544 54.000 0.202 0.000 0.828 126 D CB 0.136 41.054 40.800 0.198 0.000 0.963 126 D HN 0.082 nan 8.370 nan 0.000 0.450 127 K N -0.896 119.577 120.400 0.121 0.000 2.063 127 K HA -0.154 4.171 4.320 0.008 0.000 0.208 127 K C 2.086 178.743 176.600 0.095 0.000 1.048 127 K CA 1.033 57.371 56.287 0.084 0.000 0.928 127 K CB -0.350 32.196 32.500 0.078 0.000 0.713 127 K HN 0.207 nan 8.250 nan 0.000 0.442 128 F N 1.705 121.658 119.950 0.004 0.000 2.075 128 F HA -0.158 4.373 4.527 0.006 0.000 0.297 128 F C 1.741 177.524 175.800 -0.028 0.000 1.113 128 F CA 1.349 59.339 58.000 -0.017 0.000 1.218 128 F CB -0.275 38.715 39.000 -0.016 0.000 0.984 128 F HN -0.114 nan 8.300 nan 0.000 0.472 129 L N -0.087 121.060 121.223 -0.128 0.000 2.093 129 L HA -0.159 4.186 4.340 0.008 0.000 0.208 129 L C 2.800 179.552 176.870 -0.196 0.000 1.085 129 L CA 1.033 55.739 54.840 -0.224 0.000 0.755 129 L CB -1.179 40.880 42.059 0.001 0.000 0.904 129 L HN 0.278 nan 8.230 nan 0.000 0.435 130 A N -0.420 122.339 122.820 -0.102 0.000 1.883 130 A HA -0.212 4.113 4.320 0.008 0.000 0.217 130 A C 2.507 179.994 177.584 -0.162 0.000 1.186 130 A CA 2.212 54.190 52.037 -0.098 0.000 0.624 130 A CB -0.664 18.309 19.000 -0.045 0.000 0.822 130 A HN 0.383 nan 8.150 nan 0.000 0.444 131 S N -0.493 115.100 115.700 -0.177 0.000 2.382 131 S HA -0.121 4.353 4.470 0.008 0.000 0.228 131 S C 1.845 176.283 174.600 -0.270 0.000 1.027 131 S CA 1.366 59.453 58.200 -0.187 0.000 0.991 131 S CB -0.450 62.672 63.200 -0.130 0.000 0.823 131 S HN 0.332 nan 8.310 nan 0.000 0.469 132 V N 1.571 121.244 119.914 -0.401 0.000 2.407 132 V HA -0.139 3.986 4.120 0.008 0.000 0.248 132 V C 2.388 178.279 176.094 -0.337 0.000 1.055 132 V CA 1.735 63.788 62.300 -0.412 0.000 1.049 132 V CB -0.759 30.712 31.823 -0.588 0.000 0.662 132 V HN 0.425 nan 8.190 nan 0.000 0.455 133 S N -0.569 114.944 115.700 -0.312 0.000 2.368 133 S HA -0.179 4.295 4.470 0.008 0.000 0.224 133 S C 2.101 176.398 174.600 -0.506 0.000 1.029 133 S CA 1.841 59.802 58.200 -0.398 0.000 0.988 133 S CB -0.329 62.736 63.200 -0.223 0.000 0.838 133 S HN 0.662 nan 8.310 nan 0.000 0.462 134 T N 2.085 116.434 114.554 -0.342 0.000 2.708 134 T HA -0.057 4.298 4.350 0.008 0.000 0.266 134 T C 1.938 176.464 174.700 -0.291 0.000 1.037 134 T CA 1.203 63.127 62.100 -0.293 0.000 1.146 134 T CB -0.394 68.358 68.868 -0.192 0.000 0.865 134 T HN 0.163 nan 8.240 nan 0.000 0.435 135 V N 1.609 121.365 119.914 -0.263 0.000 2.295 135 V HA -0.097 4.027 4.120 0.008 0.000 0.246 135 V C 2.472 178.418 176.094 -0.246 0.000 1.049 135 V CA 1.426 63.599 62.300 -0.211 0.000 1.024 135 V CB -0.609 31.111 31.823 -0.171 0.000 0.648 135 V HN 0.460 nan 8.190 nan 0.000 0.447 136 L N 0.607 121.614 121.223 -0.360 0.000 2.275 136 L HA -0.098 4.247 4.340 0.008 0.000 0.215 136 L C 2.161 178.765 176.870 -0.443 0.000 1.119 136 L CA 1.943 56.538 54.840 -0.409 0.000 0.790 136 L CB -0.734 40.994 42.059 -0.551 0.000 0.919 136 L HN 0.625 nan 8.230 nan 0.000 0.443 137 T N -5.742 108.456 114.554 -0.593 0.000 3.085 137 T HA 0.054 4.409 4.350 0.008 0.000 0.264 137 T C 1.648 176.155 174.700 -0.321 0.000 1.019 137 T CA 0.353 62.021 62.100 -0.719 0.000 0.910 137 T CB 0.236 68.440 68.868 -1.107 0.000 1.059 137 T HN 0.266 nan 8.240 nan 0.000 0.542 138 S N 2.142 117.731 115.700 -0.184 0.000 2.423 138 S HA 0.013 4.488 4.470 0.008 0.000 0.231 138 S C 1.467 176.069 174.600 0.002 0.000 1.014 138 S CA 0.349 58.494 58.200 -0.092 0.000 0.965 138 S CB -0.472 62.673 63.200 -0.092 0.000 0.785 138 S HN 0.557 nan 8.310 nan 0.000 0.495 139 K N -0.097 120.335 120.400 0.055 0.000 2.570 139 K HA 0.309 4.633 4.320 0.008 0.000 0.210 139 K C 0.264 176.930 176.600 0.112 0.000 1.048 139 K CA -0.239 56.087 56.287 0.065 0.000 1.167 139 K CB -0.062 32.434 32.500 -0.006 0.000 0.892 139 K HN 0.415 nan 8.250 nan 0.000 0.480 140 Y N 1.684 121.944 120.300 -0.066 0.000 2.293 140 Y HA -0.183 4.371 4.550 0.006 0.000 0.291 140 Y C 1.032 176.943 175.900 0.020 0.000 1.137 140 Y CA 0.641 58.720 58.100 -0.035 0.000 1.202 140 Y CB 0.401 38.837 38.460 -0.040 0.000 0.990 140 Y HN 0.156 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.593 120.500 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 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535