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 2hco_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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 3.454 124.688 121.223 0.019 0.000 2.384 2 L HA 0.365 4.691 4.340 -0.023 0.000 0.258 2 L C 0.776 177.662 176.870 0.027 0.000 1.266 2 L CA 0.601 55.461 54.840 0.034 0.000 1.162 2 L CB 0.552 42.643 42.059 0.054 0.000 1.375 2 L HN 0.810 nan 8.230 nan 0.000 0.420 3 S N 2.753 118.464 115.700 0.019 0.000 2.549 3 S HA 0.041 4.497 4.470 -0.023 0.000 0.278 3 S C -1.007 173.599 174.600 0.011 0.000 1.344 3 S CA -0.935 57.272 58.200 0.012 0.000 1.025 3 S CB 0.385 63.589 63.200 0.008 0.000 0.851 3 S HN 0.432 nan 8.310 nan 0.000 0.530 4 P HA -0.184 nan 4.420 nan 0.000 0.218 4 P C 0.968 178.270 177.300 0.003 0.000 1.147 4 P CA 2.227 65.330 63.100 0.005 0.000 0.827 4 P CB -0.289 31.413 31.700 0.003 0.000 0.778 5 A N -1.404 121.418 122.820 0.003 0.000 2.197 5 A HA 0.046 4.352 4.320 -0.023 0.000 0.210 5 A C 1.874 179.459 177.584 0.001 0.000 1.180 5 A CA 0.374 52.411 52.037 0.001 0.000 0.846 5 A CB -0.219 18.781 19.000 0.000 0.000 0.884 5 A HN -0.023 nan 8.150 nan 0.000 0.487 6 D N 0.300 120.704 120.400 0.007 0.000 2.162 6 D HA -0.099 4.527 4.640 -0.023 0.000 0.203 6 D C 1.781 178.082 176.300 0.001 0.000 0.967 6 D CA 1.061 55.068 54.000 0.011 0.000 0.840 6 D CB -0.076 40.741 40.800 0.028 0.000 0.972 6 D HN 0.567 nan 8.370 nan 0.000 0.482 7 K N 0.671 121.073 120.400 0.004 0.000 2.360 7 K HA -0.084 4.222 4.320 -0.023 0.000 0.201 7 K C 1.204 177.788 176.600 -0.027 0.000 1.046 7 K CA 1.043 57.325 56.287 -0.009 0.000 0.945 7 K CB 0.184 32.688 32.500 0.005 0.000 0.750 7 K HN -0.041 nan 8.250 nan 0.000 0.464 8 T N -0.018 114.525 114.554 -0.017 0.000 3.039 8 T HA 0.070 4.406 4.350 -0.023 0.000 0.250 8 T C 1.130 175.821 174.700 -0.015 0.000 1.052 8 T CA 0.587 62.678 62.100 -0.015 0.000 1.125 8 T CB -0.051 68.813 68.868 -0.006 0.000 0.908 8 T HN 0.410 nan 8.240 nan 0.000 0.473 9 N N 0.744 119.434 118.700 -0.016 0.000 2.409 9 N HA -0.009 4.717 4.740 -0.023 0.000 0.179 9 N C 1.540 177.039 175.510 -0.018 0.000 1.032 9 N CA 0.422 53.468 53.050 -0.006 0.000 0.898 9 N CB 0.129 38.616 38.487 -0.001 0.000 0.971 9 N HN 0.117 nan 8.380 nan 0.000 0.441 10 V N 1.148 121.014 119.914 -0.080 0.000 2.599 10 V HA -0.064 4.042 4.120 -0.023 0.000 0.245 10 V C 1.827 177.840 176.094 -0.134 0.000 1.046 10 V CA 1.236 63.421 62.300 -0.193 0.000 1.065 10 V CB -0.169 31.372 31.823 -0.469 0.000 0.703 10 V HN 0.175 nan 8.190 nan 0.000 0.464 11 K N 0.399 120.744 120.400 -0.092 0.000 2.362 11 K HA 0.023 4.329 4.320 -0.023 0.000 0.200 11 K C 2.034 178.652 176.600 0.031 0.000 1.046 11 K CA 1.167 57.437 56.287 -0.029 0.000 0.952 11 K CB -0.106 32.376 32.500 -0.031 0.000 0.753 11 K HN 0.491 nan 8.250 nan 0.000 0.466 12 A N 0.796 123.633 122.820 0.028 0.000 1.924 12 A HA 0.177 4.483 4.320 -0.023 0.000 0.211 12 A C 2.226 179.857 177.584 0.078 0.000 1.198 12 A CA 0.869 52.933 52.037 0.045 0.000 0.657 12 A CB -0.222 18.796 19.000 0.030 0.000 0.852 12 A HN 0.225 nan 8.150 nan 0.000 0.454 13 A N -1.663 121.218 122.820 0.100 0.000 1.968 13 A HA -0.114 4.192 4.320 -0.023 0.000 0.217 13 A C 2.020 179.725 177.584 0.202 0.000 1.169 13 A CA 1.105 53.231 52.037 0.148 0.000 0.638 13 A CB -0.690 18.415 19.000 0.175 0.000 0.812 13 A HN 0.807 nan 8.150 nan 0.000 0.446 14 W N 0.610 121.893 121.300 -0.029 0.000 2.658 14 W HA -0.006 4.641 4.660 -0.022 0.000 0.263 14 W C 1.913 178.424 176.519 -0.014 0.000 1.274 14 W CA 0.777 58.109 57.345 -0.022 0.000 1.343 14 W CB -0.045 29.366 29.460 -0.083 0.000 1.106 14 W HN 0.419 nan 8.180 nan 0.000 0.615 15 G N 0.979 109.850 108.800 0.118 0.000 2.446 15 G HA2 -0.281 3.665 3.960 -0.023 0.000 0.217 15 G HA3 -0.281 3.665 3.960 -0.023 0.000 0.217 15 G C 1.520 176.404 174.900 -0.026 0.000 1.168 15 G CA 0.688 45.809 45.100 0.037 0.000 0.771 15 G HN 0.116 nan 8.290 nan 0.000 0.551 16 K N 0.068 120.462 120.400 -0.009 0.000 2.404 16 K HA 0.237 4.543 4.320 -0.023 0.000 0.194 16 K C 2.036 178.609 176.600 -0.046 0.000 1.023 16 K CA -0.106 56.172 56.287 -0.015 0.000 1.094 16 K CB 0.705 33.220 32.500 0.026 0.000 0.841 16 K HN 0.230 nan 8.250 nan 0.000 0.523 17 V N 0.790 120.620 119.914 -0.141 0.000 2.951 17 V HA -0.084 4.022 4.120 -0.023 0.000 0.255 17 V C 1.868 177.727 176.094 -0.392 0.000 1.088 17 V CA 1.335 63.481 62.300 -0.255 0.000 1.109 17 V CB -0.491 31.055 31.823 -0.462 0.000 0.724 17 V HN 0.530 nan 8.190 nan 0.000 0.471 18 G N 1.222 109.805 108.800 -0.361 0.000 3.152 18 G HA2 -0.477 3.469 3.960 -0.023 0.000 0.407 18 G HA3 -0.477 3.469 3.960 -0.023 0.000 0.407 18 G C 1.530 176.206 174.900 -0.373 0.000 0.933 18 G CA 1.705 46.620 45.100 -0.308 0.000 0.773 18 G HN 0.870 nan 8.290 nan 0.000 1.074 19 A N -1.675 120.912 122.820 -0.389 0.000 2.148 19 A HA -0.120 4.186 4.320 -0.023 0.000 0.222 19 A C 1.975 179.231 177.584 -0.548 0.000 1.161 19 A CA 2.385 54.144 52.037 -0.464 0.000 0.662 19 A CB -0.506 18.159 19.000 -0.559 0.000 0.799 19 A HN 0.730 nan 8.150 nan 0.000 0.466 20 H N -1.770 117.003 119.070 -0.494 0.000 2.622 20 H HA 0.351 4.893 4.556 -0.024 0.000 0.269 20 H C 2.313 177.141 175.328 -0.834 0.000 0.977 20 H CA 0.548 56.159 56.048 -0.728 0.000 1.179 20 H CB -0.184 28.884 29.762 -1.157 0.000 1.458 20 H HN 0.525 nan 8.280 nan 0.000 0.531 21 A N 0.942 123.425 122.820 -0.563 0.000 1.971 21 A HA -0.196 4.110 4.320 -0.023 0.000 0.222 21 A C 2.685 180.164 177.584 -0.175 0.000 1.182 21 A CA 1.932 53.703 52.037 -0.443 0.000 0.649 21 A CB -1.054 17.746 19.000 -0.334 0.000 0.818 21 A HN 0.456 nan 8.150 nan 0.000 0.458 22 G N -1.094 107.625 108.800 -0.137 0.000 2.430 22 G HA2 -0.083 3.863 3.960 -0.023 0.000 0.216 22 G HA3 -0.083 3.863 3.960 -0.023 0.000 0.216 22 G C 1.388 176.286 174.900 -0.003 0.000 1.146 22 G CA 0.790 45.870 45.100 -0.033 0.000 0.793 22 G HN 0.675 nan 8.290 nan 0.000 0.537 23 E N -0.548 119.627 120.200 -0.042 0.000 2.208 23 E HA -0.022 4.314 4.350 -0.023 0.000 0.193 23 E C 1.894 178.589 176.600 0.158 0.000 0.988 23 E CA 0.437 56.867 56.400 0.050 0.000 0.828 23 E CB -0.145 29.589 29.700 0.056 0.000 0.763 23 E HN 0.685 nan 8.360 nan 0.000 0.478 24 Y N -0.009 120.219 120.300 -0.120 0.000 2.286 24 Y HA -0.020 4.516 4.550 -0.023 0.000 0.293 24 Y C 2.634 178.508 175.900 -0.044 0.000 1.124 24 Y CA 0.180 58.182 58.100 -0.164 0.000 1.178 24 Y CB 0.045 38.367 38.460 -0.231 0.000 1.010 24 Y HN 0.132 nan 8.280 nan 0.000 0.536 25 G N -0.289 108.617 108.800 0.177 0.000 2.471 25 G HA2 -0.133 3.813 3.960 -0.023 0.000 0.219 25 G HA3 -0.133 3.813 3.960 -0.023 0.000 0.219 25 G C 1.584 176.549 174.900 0.108 0.000 1.125 25 G CA 0.849 46.042 45.100 0.154 0.000 0.775 25 G HN 0.414 nan 8.290 nan 0.000 0.548 26 A N 0.089 122.970 122.820 0.102 0.000 2.115 26 A HA 0.294 4.600 4.320 -0.023 0.000 0.211 26 A C 1.942 179.571 177.584 0.075 0.000 1.169 26 A CA 1.244 53.337 52.037 0.093 0.000 0.787 26 A CB -0.060 18.996 19.000 0.093 0.000 0.858 26 A HN 0.394 nan 8.150 nan 0.000 0.474 27 E N 0.204 120.447 120.200 0.072 0.000 2.152 27 E HA -0.032 4.304 4.350 -0.023 0.000 0.192 27 E C 1.827 178.430 176.600 0.003 0.000 0.983 27 E CA 0.858 57.288 56.400 0.050 0.000 0.818 27 E CB -0.121 29.604 29.700 0.042 0.000 0.758 27 E HN 0.520 nan 8.360 nan 0.000 0.467 28 A N 0.383 123.202 122.820 -0.003 0.000 2.123 28 A HA 0.053 4.359 4.320 -0.023 0.000 0.214 28 A C 1.961 179.476 177.584 -0.116 0.000 1.152 28 A CA 0.205 52.220 52.037 -0.036 0.000 0.728 28 A CB -0.166 18.836 19.000 0.005 0.000 0.814 28 A HN 0.255 nan 8.150 nan 0.000 0.464 29 L N -1.068 120.069 121.223 -0.143 0.000 2.068 29 L HA -0.114 4.212 4.340 -0.023 0.000 0.204 29 L C 2.560 179.139 176.870 -0.485 0.000 1.076 29 L CA 1.535 56.116 54.840 -0.431 0.000 0.753 29 L CB -0.376 41.523 42.059 -0.266 0.000 0.910 29 L HN 0.534 nan 8.230 nan 0.000 0.439 30 E N 0.399 120.539 120.200 -0.099 0.000 2.118 30 E HA -0.256 4.080 4.350 -0.023 0.000 0.195 30 E C 2.309 178.906 176.600 -0.004 0.000 0.992 30 E CA 1.248 57.682 56.400 0.058 0.000 0.804 30 E CB 0.143 29.899 29.700 0.093 0.000 0.741 30 E HN 0.363 nan 8.360 nan 0.000 0.458 31 R N -0.203 120.258 120.500 -0.065 0.000 2.090 31 R HA -0.065 4.261 4.340 -0.023 0.000 0.228 31 R C 2.499 178.765 176.300 -0.056 0.000 1.110 31 R CA 1.423 57.488 56.100 -0.059 0.000 0.973 31 R CB -0.264 30.002 30.300 -0.056 0.000 0.869 31 R HN 0.322 nan 8.270 nan 0.000 0.440 32 M N -0.022 119.509 119.600 -0.115 0.000 2.200 32 M HA -0.089 4.377 4.480 -0.023 0.000 0.265 32 M C 1.107 177.435 176.300 0.046 0.000 1.066 32 M CA 1.625 56.908 55.300 -0.028 0.000 1.127 32 M CB 0.110 32.601 32.600 -0.182 0.000 1.379 32 M HN 0.005 nan 8.290 nan 0.000 0.420 33 F N 0.134 120.117 119.950 0.055 0.000 2.293 33 F HA -0.106 4.407 4.527 -0.023 0.000 0.300 33 F C 1.929 177.746 175.800 0.029 0.000 1.086 33 F CA 0.760 58.786 58.000 0.045 0.000 1.375 33 F CB -0.848 38.154 39.000 0.004 0.000 1.045 33 F HN 0.171 nan 8.300 nan 0.000 0.516 34 L N -1.127 120.187 121.223 0.151 0.000 2.145 34 L HA -0.005 4.321 4.340 -0.023 0.000 0.201 34 L C 2.389 179.238 176.870 -0.035 0.000 1.075 34 L CA 1.449 56.320 54.840 0.053 0.000 0.773 34 L CB -1.037 41.025 42.059 0.006 0.000 0.936 34 L HN -0.100 nan 8.230 nan 0.000 0.451 35 S N -1.146 114.470 115.700 -0.140 0.000 2.377 35 S HA 0.057 4.513 4.470 -0.023 0.000 0.223 35 S C 0.458 174.775 174.600 -0.471 0.000 1.030 35 S CA 0.655 58.608 58.200 -0.412 0.000 0.970 35 S CB -0.175 62.610 63.200 -0.692 0.000 0.830 35 S HN 0.221 nan 8.310 nan 0.000 0.473 36 F N 1.294 121.288 119.950 0.072 0.000 2.366 36 F HA 0.384 4.914 4.527 0.006 0.000 0.357 36 F C -2.295 173.575 175.800 0.116 0.000 1.107 36 F CA -2.180 55.867 58.000 0.078 0.000 1.208 36 F CB 1.329 40.369 39.000 0.066 0.000 1.464 36 F HN 0.016 nan 8.300 nan 0.000 0.501 37 P HA -0.129 nan 4.420 nan 0.000 0.228 37 P C 1.710 179.131 177.300 0.203 0.000 1.151 37 P CA 1.071 64.285 63.100 0.191 0.000 0.770 37 P CB 0.160 31.930 31.700 0.116 0.000 0.786 38 T N -1.459 113.225 114.554 0.217 0.000 3.163 38 T HA -0.041 4.295 4.350 -0.023 0.000 0.260 38 T C 1.365 176.216 174.700 0.250 0.000 1.156 38 T CA 1.622 63.833 62.100 0.184 0.000 1.072 38 T CB -0.771 68.189 68.868 0.155 0.000 0.937 38 T HN 0.219 nan 8.240 nan 0.000 0.528 39 T N -1.926 112.825 114.554 0.329 0.000 3.060 39 T HA 0.256 4.592 4.350 -0.023 0.000 0.249 39 T C 1.672 176.709 174.700 0.561 0.000 1.079 39 T CA -0.090 62.287 62.100 0.461 0.000 1.013 39 T CB -0.073 69.035 68.868 0.400 0.000 0.975 39 T HN 0.311 nan 8.240 nan 0.000 0.518 40 K N 1.022 121.638 120.400 0.359 0.000 2.362 40 K HA -0.003 4.303 4.320 -0.023 0.000 0.200 40 K C 2.111 178.806 176.600 0.158 0.000 1.046 40 K CA 0.945 57.347 56.287 0.192 0.000 0.952 40 K CB -0.406 32.129 32.500 0.057 0.000 0.753 40 K HN 0.279 nan 8.250 nan 0.000 0.466 41 T N 0.624 115.254 114.554 0.126 0.000 2.760 41 T HA -0.177 4.159 4.350 -0.023 0.000 0.269 41 T C 1.155 175.756 174.700 -0.164 0.000 1.047 41 T CA 1.478 63.528 62.100 -0.083 0.000 1.139 41 T CB -0.200 68.525 68.868 -0.238 0.000 0.855 41 T HN 0.309 nan 8.240 nan 0.000 0.471 42 Y N -1.417 118.872 120.300 -0.019 0.000 2.478 42 Y HA 0.316 4.851 4.550 -0.026 0.000 0.261 42 Y C 0.468 176.091 175.900 -0.462 0.000 1.127 42 Y CA -0.244 57.705 58.100 -0.251 0.000 1.288 42 Y CB 0.370 38.603 38.460 -0.378 0.000 1.084 42 Y HN 0.133 nan 8.280 nan 0.000 0.530 43 F N 0.183 120.086 119.950 -0.077 0.000 2.664 43 F HA 0.373 4.883 4.527 -0.028 0.000 0.322 43 F C -2.144 173.520 175.800 -0.227 0.000 1.324 43 F CA -2.449 55.308 58.000 -0.406 0.000 1.154 43 F CB 0.587 39.125 39.000 -0.771 0.000 1.236 43 F HN -0.087 nan 8.300 nan 0.000 0.532 44 P HA -0.105 nan 4.420 nan 0.000 0.233 44 P C 1.022 178.432 177.300 0.184 0.000 1.167 44 P CA 1.182 64.350 63.100 0.113 0.000 0.770 44 P CB -0.106 31.640 31.700 0.076 0.000 0.837 45 H N -3.064 116.052 119.070 0.076 0.000 2.549 45 H HA 0.267 4.808 4.556 -0.024 0.000 0.279 45 H C -0.043 175.518 175.328 0.388 0.000 1.018 45 H CA -0.712 55.434 56.048 0.164 0.000 1.175 45 H CB -0.786 29.056 29.762 0.135 0.000 1.485 45 H HN 0.124 nan 8.280 nan 0.000 0.543 46 F N 1.301 121.132 119.950 -0.199 0.000 2.458 46 F HA 0.183 4.697 4.527 -0.021 0.000 0.330 46 F C 0.261 175.985 175.800 -0.127 0.000 1.082 46 F CA -1.400 56.482 58.000 -0.198 0.000 0.995 46 F CB 1.726 40.564 39.000 -0.270 0.000 1.170 46 F HN -0.026 nan 8.300 nan 0.000 0.478 47 D N 3.195 123.609 120.400 0.024 0.000 2.359 47 D HA 0.110 4.736 4.640 -0.023 0.000 0.250 47 D C 0.132 176.418 176.300 -0.023 0.000 1.264 47 D CA -0.088 53.907 54.000 -0.010 0.000 0.911 47 D CB 0.592 41.371 40.800 -0.035 0.000 1.056 47 D HN 0.184 nan 8.370 nan 0.000 0.499 48 L N 3.141 124.335 121.223 -0.049 0.000 2.777 48 L HA 0.119 4.445 4.340 -0.023 0.000 0.244 48 L C 0.772 177.648 176.870 0.009 0.000 1.235 48 L CA 0.180 54.956 54.840 -0.107 0.000 1.062 48 L CB -1.863 40.017 42.059 -0.299 0.000 1.340 48 L HN 0.327 nan 8.230 nan 0.000 0.439 49 S N -2.198 113.518 115.700 0.028 0.000 2.646 49 S HA 0.159 4.615 4.470 -0.023 0.000 0.276 49 S C 1.479 176.149 174.600 0.116 0.000 1.222 49 S CA -0.242 57.998 58.200 0.066 0.000 1.014 49 S CB 1.286 64.509 63.200 0.038 0.000 0.991 49 S HN 0.461 nan 8.310 nan 0.000 0.533 50 H N 2.850 121.934 119.070 0.023 0.000 2.319 50 H HA 0.002 4.545 4.556 -0.023 0.000 0.299 50 H C 1.913 177.253 175.328 0.018 0.000 1.092 50 H CA 2.495 58.559 56.048 0.027 0.000 1.302 50 H CB -0.831 28.943 29.762 0.019 0.000 1.373 50 H HN 0.712 nan 8.280 nan 0.000 0.497 51 G N -0.533 108.171 108.800 -0.159 0.000 2.712 51 G HA2 -0.104 3.842 3.960 -0.023 0.000 0.212 51 G HA3 -0.104 3.842 3.960 -0.023 0.000 0.212 51 G C 0.551 175.381 174.900 -0.116 0.000 1.142 51 G CA 0.407 45.360 45.100 -0.245 0.000 0.789 51 G HN 0.530 nan 8.290 nan 0.000 0.535 52 S N 0.760 116.423 115.700 -0.062 0.000 2.885 52 S HA 0.216 4.672 4.470 -0.023 0.000 0.334 52 S C 1.854 176.401 174.600 -0.089 0.000 1.224 52 S CA 0.382 58.540 58.200 -0.070 0.000 1.080 52 S CB 0.557 63.719 63.200 -0.064 0.000 0.801 52 S HN 0.538 nan 8.310 nan 0.000 0.510 53 A N 4.845 127.605 122.820 -0.100 0.000 2.070 53 A HA -0.114 4.192 4.320 -0.023 0.000 0.220 53 A C 2.107 179.602 177.584 -0.148 0.000 1.159 53 A CA 1.528 53.507 52.037 -0.096 0.000 0.656 53 A CB -0.353 18.599 19.000 -0.079 0.000 0.800 53 A HN 0.941 nan 8.150 nan 0.000 0.453 54 Q N -0.865 118.773 119.800 -0.270 0.000 2.096 54 Q HA -0.037 4.289 4.340 -0.023 0.000 0.197 54 Q C 2.005 177.723 176.000 -0.470 0.000 0.964 54 Q CA 1.380 56.859 55.803 -0.541 0.000 0.838 54 Q CB -0.154 27.967 28.738 -1.027 0.000 0.906 54 Q HN 0.480 nan 8.270 nan 0.000 0.444 55 V N 1.064 120.817 119.914 -0.268 0.000 2.548 55 V HA -0.208 3.898 4.120 -0.023 0.000 0.249 55 V C 2.089 178.232 176.094 0.082 0.000 1.055 55 V CA 1.641 63.959 62.300 0.029 0.000 1.065 55 V CB -0.274 31.627 31.823 0.131 0.000 0.681 55 V HN 0.236 nan 8.190 nan 0.000 0.462 56 K N 0.563 120.972 120.400 0.015 0.000 2.228 56 K HA -0.011 4.295 4.320 -0.023 0.000 0.202 56 K C 2.007 178.632 176.600 0.040 0.000 1.051 56 K CA 1.175 57.481 56.287 0.032 0.000 0.960 56 K CB -0.312 32.187 32.500 -0.002 0.000 0.743 56 K HN 0.444 nan 8.250 nan 0.000 0.458 57 G N -1.382 107.432 108.800 0.024 0.000 2.551 57 G HA2 -0.182 3.764 3.960 -0.023 0.000 0.216 57 G HA3 -0.182 3.764 3.960 -0.023 0.000 0.216 57 G C 1.090 176.070 174.900 0.133 0.000 1.137 57 G CA 0.412 45.542 45.100 0.050 0.000 0.798 57 G HN 0.334 nan 8.290 nan 0.000 0.536 58 H N 0.026 119.138 119.070 0.071 0.000 2.562 58 H HA 0.178 4.719 4.556 -0.025 0.000 0.267 58 H C 2.572 177.998 175.328 0.163 0.000 0.959 58 H CA 0.872 57.031 56.048 0.184 0.000 1.204 58 H CB 0.089 30.066 29.762 0.358 0.000 1.430 58 H HN 0.220 nan 8.280 nan 0.000 0.545 59 G N 0.403 109.304 108.800 0.169 0.000 2.422 59 G HA2 -0.231 3.715 3.960 -0.023 0.000 0.218 59 G HA3 -0.231 3.715 3.960 -0.023 0.000 0.218 59 G C 1.536 176.484 174.900 0.079 0.000 1.146 59 G CA 0.461 45.632 45.100 0.118 0.000 0.769 59 G HN 0.329 nan 8.290 nan 0.000 0.547 60 K N 0.382 120.817 120.400 0.057 0.000 2.103 60 K HA -0.065 4.241 4.320 -0.023 0.000 0.207 60 K C 2.513 179.132 176.600 0.032 0.000 1.048 60 K CA 1.168 57.479 56.287 0.040 0.000 0.930 60 K CB -0.100 32.419 32.500 0.031 0.000 0.716 60 K HN 0.253 nan 8.250 nan 0.000 0.444 61 K N 0.385 120.772 120.400 -0.023 0.000 2.076 61 K HA -0.039 4.267 4.320 -0.023 0.000 0.204 61 K C 2.074 178.669 176.600 -0.007 0.000 1.051 61 K CA 0.865 57.117 56.287 -0.058 0.000 0.949 61 K CB 0.016 32.383 32.500 -0.221 0.000 0.726 61 K HN -0.081 nan 8.250 nan 0.000 0.443 62 V N 1.523 121.437 119.914 -0.000 0.000 2.427 62 V HA -0.202 3.904 4.120 -0.023 0.000 0.248 62 V C 2.270 178.451 176.094 0.145 0.000 1.051 62 V CA 1.990 64.341 62.300 0.084 0.000 1.048 62 V CB -0.521 31.374 31.823 0.120 0.000 0.666 62 V HN 0.328 nan 8.190 nan 0.000 0.456 63 A N -0.599 122.323 122.820 0.170 0.000 2.016 63 A HA -0.157 4.149 4.320 -0.023 0.000 0.217 63 A C 1.915 179.658 177.584 0.265 0.000 1.162 63 A CA 1.523 53.729 52.037 0.283 0.000 0.662 63 A CB -0.391 18.736 19.000 0.212 0.000 0.812 63 A HN 0.498 nan 8.150 nan 0.000 0.450 64 D N -0.098 120.396 120.400 0.156 0.000 2.194 64 D HA 0.080 4.706 4.640 -0.023 0.000 0.204 64 D C 2.064 178.442 176.300 0.129 0.000 0.964 64 D CA 1.278 55.359 54.000 0.136 0.000 0.846 64 D CB -0.120 40.732 40.800 0.087 0.000 0.962 64 D HN 0.395 nan 8.370 nan 0.000 0.490 65 A N -0.062 122.822 122.820 0.107 0.000 2.072 65 A HA 0.059 4.365 4.320 -0.023 0.000 0.216 65 A C 2.168 179.785 177.584 0.054 0.000 1.156 65 A CA 0.318 52.400 52.037 0.076 0.000 0.701 65 A CB -0.344 18.695 19.000 0.066 0.000 0.816 65 A HN 0.174 nan 8.150 nan 0.000 0.458 66 L N -0.895 120.372 121.223 0.073 0.000 2.109 66 L HA -0.097 4.229 4.340 -0.023 0.000 0.207 66 L C 2.631 179.444 176.870 -0.095 0.000 1.086 66 L CA 1.554 56.374 54.840 -0.034 0.000 0.760 66 L CB -0.638 41.367 42.059 -0.090 0.000 0.910 66 L HN 0.295 nan 8.230 nan 0.000 0.437 67 T N -1.010 113.587 114.554 0.072 0.000 2.821 67 T HA -0.184 4.152 4.350 -0.023 0.000 0.267 67 T C 1.567 176.320 174.700 0.088 0.000 1.046 67 T CA 1.135 63.310 62.100 0.124 0.000 1.139 67 T CB -0.262 68.801 68.868 0.325 0.000 0.871 67 T HN 0.311 nan 8.240 nan 0.000 0.454 68 N N 0.370 119.137 118.700 0.111 0.000 2.434 68 N HA 0.163 4.889 4.740 -0.023 0.000 0.196 68 N C 1.265 176.863 175.510 0.148 0.000 1.183 68 N CA 0.207 53.350 53.050 0.154 0.000 0.849 68 N CB 0.103 38.671 38.487 0.136 0.000 0.992 68 N HN 0.360 nan 8.380 nan 0.000 0.460 69 A N -0.721 122.160 122.820 0.101 0.000 2.070 69 A HA 0.131 4.437 4.320 -0.023 0.000 0.202 69 A C 2.009 179.721 177.584 0.213 0.000 1.277 69 A CA 0.029 52.136 52.037 0.116 0.000 0.872 69 A CB 0.018 19.019 19.000 0.002 0.000 0.933 69 A HN 0.124 nan 8.150 nan 0.000 0.475 70 V N 0.371 120.354 119.914 0.115 0.000 2.427 70 V HA 0.021 4.127 4.120 -0.023 0.000 0.248 70 V C 1.455 177.530 176.094 -0.031 0.000 1.051 70 V CA 1.510 63.761 62.300 -0.082 0.000 1.048 70 V CB -0.706 30.893 31.823 -0.374 0.000 0.666 70 V HN 0.540 nan 8.190 nan 0.000 0.456 71 A N -1.133 121.682 122.820 -0.008 0.000 2.256 71 A HA 0.630 4.936 4.320 -0.023 0.000 0.317 71 A C 0.141 177.660 177.584 -0.109 0.000 1.318 71 A CA -0.127 51.853 52.037 -0.095 0.000 0.894 71 A CB -0.198 18.729 19.000 -0.122 0.000 1.165 71 A HN 0.754 nan 8.150 nan 0.000 0.525 72 H N 0.142 119.226 119.070 0.024 0.000 3.181 72 H HA -0.154 4.387 4.556 -0.024 0.000 0.206 72 H C 0.750 176.093 175.328 0.026 0.000 1.126 72 H CA 0.553 56.613 56.048 0.020 0.000 1.121 72 H CB -1.766 28.005 29.762 0.015 0.000 1.154 72 H HN 0.550 nan 8.280 nan 0.000 0.308 73 V N 0.511 120.492 119.914 0.112 0.000 2.867 73 V HA -0.162 3.944 4.120 -0.023 0.000 0.260 73 V C 1.415 177.557 176.094 0.080 0.000 1.099 73 V CA 2.473 64.843 62.300 0.117 0.000 1.122 73 V CB -0.031 31.870 31.823 0.131 0.000 0.708 73 V HN 0.422 nan 8.190 nan 0.000 0.490 74 D N 0.102 120.541 120.400 0.066 0.000 2.336 74 D HA 0.070 4.696 4.640 -0.023 0.000 0.229 74 D C 0.287 176.613 176.300 0.043 0.000 1.061 74 D CA 0.647 54.675 54.000 0.046 0.000 0.875 74 D CB 0.274 41.096 40.800 0.036 0.000 0.904 74 D HN 0.631 nan 8.370 nan 0.000 0.525 75 D N -0.383 120.050 120.400 0.055 0.000 3.449 75 D HA 0.077 4.703 4.640 -0.023 0.000 0.262 75 D C 1.145 177.459 176.300 0.023 0.000 1.343 75 D CA -0.125 53.896 54.000 0.035 0.000 0.787 75 D CB -0.091 40.737 40.800 0.046 0.000 1.412 75 D HN -0.238 nan 8.370 nan 0.000 0.652 76 M N 0.197 119.800 119.600 0.005 0.000 2.080 76 M HA -0.004 4.462 4.480 -0.023 0.000 0.260 76 M C -0.831 175.438 176.300 -0.050 0.000 1.068 76 M CA 1.774 57.058 55.300 -0.027 0.000 1.109 76 M CB -0.974 31.587 32.600 -0.065 0.000 1.342 76 M HN 0.213 nan 8.290 nan 0.000 0.405 77 P HA -0.227 nan 4.420 nan 0.000 0.219 77 P C 0.898 178.164 177.300 -0.056 0.000 1.161 77 P CA 1.699 64.765 63.100 -0.056 0.000 0.909 77 P CB -0.229 31.444 31.700 -0.045 0.000 0.793 78 N N -1.076 117.592 118.700 -0.053 0.000 2.142 78 N HA -0.101 4.625 4.740 -0.023 0.000 0.186 78 N C 1.565 177.023 175.510 -0.087 0.000 1.023 78 N CA 1.571 54.583 53.050 -0.063 0.000 0.852 78 N CB -0.849 37.600 38.487 -0.063 0.000 0.998 78 N HN -0.015 nan 8.380 nan 0.000 0.424 79 A N 0.233 122.989 122.820 -0.107 0.000 1.897 79 A HA 0.069 4.375 4.320 -0.023 0.000 0.215 79 A C 1.896 179.435 177.584 -0.075 0.000 1.181 79 A CA 0.825 52.780 52.037 -0.137 0.000 0.620 79 A CB -0.486 18.423 19.000 -0.152 0.000 0.821 79 A HN 0.344 nan 8.150 nan 0.000 0.443 80 L N -0.477 120.709 121.223 -0.061 0.000 2.629 80 L HA 0.092 4.418 4.340 -0.023 0.000 0.230 80 L C 2.183 179.031 176.870 -0.036 0.000 1.151 80 L CA 0.104 54.915 54.840 -0.048 0.000 0.924 80 L CB -0.181 41.833 42.059 -0.074 0.000 1.137 80 L HN 0.321 nan 8.230 nan 0.000 0.457 81 S N 1.241 116.918 115.700 -0.038 0.000 2.368 81 S HA -0.278 4.178 4.470 -0.023 0.000 0.226 81 S C 2.059 176.658 174.600 -0.002 0.000 1.044 81 S CA 2.029 60.212 58.200 -0.028 0.000 1.062 81 S CB 0.023 63.206 63.200 -0.028 0.000 0.931 81 S HN 0.585 nan 8.310 nan 0.000 0.440 82 A N 0.065 122.891 122.820 0.011 0.000 2.206 82 A HA 0.208 4.514 4.320 -0.023 0.000 0.211 82 A C 1.602 179.229 177.584 0.072 0.000 1.158 82 A CA 0.536 52.592 52.037 0.032 0.000 0.761 82 A CB -0.131 18.884 19.000 0.025 0.000 0.801 82 A HN 0.451 nan 8.150 nan 0.000 0.473 83 L N -1.037 120.237 121.223 0.085 0.000 2.529 83 L HA 0.168 4.494 4.340 -0.023 0.000 0.223 83 L C 1.839 178.826 176.870 0.195 0.000 1.113 83 L CA 1.329 56.286 54.840 0.195 0.000 0.861 83 L CB -0.493 41.662 42.059 0.159 0.000 1.012 83 L HN 0.397 nan 8.230 nan 0.000 0.461 84 S N -1.184 114.547 115.700 0.052 0.000 2.583 84 S HA 0.052 4.508 4.470 -0.023 0.000 0.239 84 S C 1.082 175.670 174.600 -0.019 0.000 0.966 84 S CA -0.156 58.028 58.200 -0.027 0.000 0.973 84 S CB 0.088 63.230 63.200 -0.097 0.000 0.794 84 S HN 0.424 nan 8.310 nan 0.000 0.463 85 D N -0.276 120.158 120.400 0.056 0.000 2.318 85 D HA 0.024 4.650 4.640 -0.023 0.000 0.294 85 D C 1.558 177.923 176.300 0.108 0.000 1.091 85 D CA 0.079 54.138 54.000 0.099 0.000 0.883 85 D CB 0.008 40.864 40.800 0.092 0.000 1.545 85 D HN 0.422 nan 8.370 nan 0.000 0.513 86 L N 1.615 122.896 121.223 0.097 0.000 2.005 86 L HA -0.049 4.277 4.340 -0.023 0.000 0.207 86 L C 1.911 178.796 176.870 0.025 0.000 1.072 86 L CA 2.213 57.080 54.840 0.044 0.000 0.744 86 L CB -1.019 41.049 42.059 0.016 0.000 0.895 86 L HN 0.013 nan 8.230 nan 0.000 0.433 87 H N -0.895 118.216 119.070 0.069 0.000 2.462 87 H HA 0.174 4.716 4.556 -0.023 0.000 0.292 87 H C 1.945 177.321 175.328 0.079 0.000 1.049 87 H CA 1.243 57.364 56.048 0.123 0.000 1.334 87 H CB -0.095 29.823 29.762 0.260 0.000 1.404 87 H HN 0.501 nan 8.280 nan 0.000 0.544 88 A N -0.910 121.916 122.820 0.009 0.000 2.085 88 A HA 0.032 4.338 4.320 -0.023 0.000 0.208 88 A C 1.591 179.034 177.584 -0.235 0.000 1.191 88 A CA 0.430 52.213 52.037 -0.423 0.000 0.799 88 A CB 0.182 18.679 19.000 -0.839 0.000 0.877 88 A HN 0.343 nan 8.150 nan 0.000 0.473 89 H N -0.582 118.438 119.070 -0.083 0.000 2.368 89 H HA 0.107 4.651 4.556 -0.020 0.000 0.311 89 H C 1.972 177.308 175.328 0.014 0.000 1.042 89 H CA 1.553 57.586 56.048 -0.025 0.000 1.377 89 H CB 0.058 29.800 29.762 -0.034 0.000 1.473 89 H HN 0.500 nan 8.280 nan 0.000 0.593 90 K N 0.796 121.284 120.400 0.147 0.000 2.025 90 K HA -0.032 4.274 4.320 -0.023 0.000 0.207 90 K C 1.996 178.633 176.600 0.062 0.000 1.049 90 K CA 1.127 57.456 56.287 0.069 0.000 0.933 90 K CB 0.009 32.522 32.500 0.020 0.000 0.714 90 K HN 0.098 nan 8.250 nan 0.000 0.438 91 L N -0.109 121.156 121.223 0.069 0.000 2.316 91 L HA 0.165 4.491 4.340 -0.023 0.000 0.207 91 L C 0.192 177.168 176.870 0.178 0.000 1.070 91 L CA -0.110 54.774 54.840 0.074 0.000 0.820 91 L CB 0.109 42.167 42.059 -0.001 0.000 0.992 91 L HN 0.162 nan 8.230 nan 0.000 0.466 92 R N 0.524 121.167 120.500 0.237 0.000 3.144 92 R HA -0.107 4.219 4.340 -0.023 0.000 0.255 92 R C -0.823 175.711 176.300 0.391 0.000 0.949 92 R CA -0.037 56.269 56.100 0.344 0.000 0.649 92 R CB -2.400 28.042 30.300 0.237 0.000 1.229 92 R HN 0.086 nan 8.270 nan 0.000 0.440 93 V N 1.569 121.713 119.914 0.382 0.000 2.508 93 V HA 0.020 4.125 4.120 -0.023 0.000 0.281 93 V C 1.054 177.283 176.094 0.225 0.000 1.041 93 V CA -0.314 62.085 62.300 0.164 0.000 1.016 93 V CB 1.388 33.162 31.823 -0.081 0.000 0.984 93 V HN 0.212 nan 8.190 nan 0.000 0.478 94 D N 8.384 128.873 120.400 0.147 0.000 2.434 94 D HA 0.058 4.684 4.640 -0.023 0.000 0.252 94 D C -1.121 175.229 176.300 0.084 0.000 1.185 94 D CA -1.769 52.268 54.000 0.061 0.000 0.886 94 D CB 1.536 42.386 40.800 0.083 0.000 1.148 94 D HN 0.283 nan 8.370 nan 0.000 0.483 95 P HA -0.141 nan 4.420 nan 0.000 0.229 95 P C 1.361 178.802 177.300 0.234 0.000 1.150 95 P CA 0.251 63.562 63.100 0.353 0.000 0.765 95 P CB 0.398 32.176 31.700 0.130 0.000 0.783 96 V N -0.047 119.910 119.914 0.073 0.000 3.217 96 V HA -0.075 4.031 4.120 -0.023 0.000 0.264 96 V C 1.904 177.973 176.094 -0.042 0.000 1.135 96 V CA 1.304 63.609 62.300 0.010 0.000 1.142 96 V CB -1.261 30.544 31.823 -0.029 0.000 0.754 96 V HN 0.169 nan 8.190 nan 0.000 0.484 97 N N -0.705 117.947 118.700 -0.081 0.000 2.409 97 N HA -0.058 4.668 4.740 -0.023 0.000 0.179 97 N C 1.497 176.868 175.510 -0.232 0.000 1.032 97 N CA 0.797 53.723 53.050 -0.208 0.000 0.898 97 N CB -0.073 38.217 38.487 -0.328 0.000 0.971 97 N HN 0.430 nan 8.380 nan 0.000 0.441 98 F N 1.691 121.611 119.950 -0.049 0.000 2.259 98 F HA 0.012 4.514 4.527 -0.042 0.000 0.298 98 F C 2.209 177.985 175.800 -0.039 0.000 1.088 98 F CA 0.838 58.811 58.000 -0.045 0.000 1.358 98 F CB -0.043 38.927 39.000 -0.050 0.000 1.040 98 F HN -0.129 nan 8.300 nan 0.000 0.505 99 K N 0.271 120.737 120.400 0.110 0.000 2.097 99 K HA -0.132 4.174 4.320 -0.023 0.000 0.206 99 K C 1.974 178.582 176.600 0.015 0.000 1.049 99 K CA 1.213 57.527 56.287 0.044 0.000 0.933 99 K CB -0.339 32.153 32.500 -0.014 0.000 0.717 99 K HN 0.301 nan 8.250 nan 0.000 0.442 100 L N 0.292 121.470 121.223 -0.076 0.000 2.072 100 L HA -0.131 4.195 4.340 -0.023 0.000 0.205 100 L C 2.321 179.235 176.870 0.074 0.000 1.079 100 L CA 0.361 55.130 54.840 -0.117 0.000 0.752 100 L CB -0.313 41.529 42.059 -0.362 0.000 0.906 100 L HN 0.155 nan 8.230 nan 0.000 0.436 101 L N -0.663 120.576 121.223 0.026 0.000 2.156 101 L HA -0.081 4.245 4.340 -0.023 0.000 0.208 101 L C 2.502 179.426 176.870 0.090 0.000 1.095 101 L CA 1.545 56.409 54.840 0.040 0.000 0.770 101 L CB -0.433 41.618 42.059 -0.015 0.000 0.914 101 L HN 0.041 nan 8.230 nan 0.000 0.439 102 S N -1.336 114.431 115.700 0.112 0.000 2.399 102 S HA -0.224 4.232 4.470 -0.023 0.000 0.231 102 S C 1.943 176.645 174.600 0.171 0.000 1.022 102 S CA 1.248 59.527 58.200 0.133 0.000 0.983 102 S CB -0.586 62.689 63.200 0.125 0.000 0.803 102 S HN 0.671 nan 8.310 nan 0.000 0.480 103 H N -0.084 119.046 119.070 0.099 0.000 2.372 103 H HA -0.003 4.544 4.556 -0.014 0.000 0.301 103 H C 1.944 177.344 175.328 0.120 0.000 1.065 103 H CA 1.396 57.521 56.048 0.128 0.000 1.364 103 H CB -0.229 29.616 29.762 0.139 0.000 1.406 103 H HN 0.388 nan 8.280 nan 0.000 0.521 104 C N 0.790 120.135 119.300 0.076 0.000 2.435 104 C HA -0.084 4.362 4.460 -0.023 0.000 0.279 104 C C 2.873 177.831 174.990 -0.054 0.000 1.321 104 C CA 0.153 59.163 59.018 -0.014 0.000 1.752 104 C CB -1.040 26.734 27.740 0.056 0.000 1.959 104 C HN 0.455 nan 8.230 nan 0.000 0.500 105 L N 0.428 121.659 121.223 0.013 0.000 2.093 105 L HA -0.032 4.294 4.340 -0.023 0.000 0.208 105 L C 2.248 179.134 176.870 0.026 0.000 1.085 105 L CA 1.695 56.569 54.840 0.056 0.000 0.755 105 L CB -0.756 41.380 42.059 0.127 0.000 0.904 105 L HN 0.321 nan 8.230 nan 0.000 0.435 106 L N -2.268 118.954 121.223 -0.002 0.000 2.179 106 L HA -0.094 4.232 4.340 -0.023 0.000 0.208 106 L C 2.181 178.913 176.870 -0.230 0.000 1.096 106 L CA 0.242 55.073 54.840 -0.016 0.000 0.779 106 L CB -0.286 41.832 42.059 0.098 0.000 0.922 106 L HN 0.001 nan 8.230 nan 0.000 0.443 107 V N -0.707 119.043 119.914 -0.272 0.000 2.970 107 V HA -0.163 3.943 4.120 -0.023 0.000 0.260 107 V C 2.237 178.166 176.094 -0.274 0.000 1.100 107 V CA 1.733 63.851 62.300 -0.303 0.000 1.122 107 V CB -0.219 31.429 31.823 -0.292 0.000 0.721 107 V HN 0.458 nan 8.190 nan 0.000 0.483 108 T N -0.211 114.208 114.554 -0.225 0.000 3.031 108 T HA 0.076 4.412 4.350 -0.023 0.000 0.254 108 T C 1.800 176.314 174.700 -0.311 0.000 1.060 108 T CA 0.402 62.373 62.100 -0.214 0.000 1.135 108 T CB 0.016 68.787 68.868 -0.161 0.000 0.896 108 T HN 0.119 nan 8.240 nan 0.000 0.472 109 L N 1.706 122.752 121.223 -0.295 0.000 2.056 109 L HA 0.130 4.456 4.340 -0.023 0.000 0.207 109 L C 2.876 179.387 176.870 -0.599 0.000 1.078 109 L CA 1.514 56.172 54.840 -0.304 0.000 0.749 109 L CB -1.744 40.268 42.059 -0.079 0.000 0.901 109 L HN 0.228 nan 8.230 nan 0.000 0.433 110 A N -0.178 122.026 122.820 -1.027 0.000 1.883 110 A HA -0.172 4.134 4.320 -0.023 0.000 0.217 110 A C 2.350 179.606 177.584 -0.548 0.000 1.186 110 A CA 1.968 53.278 52.037 -1.212 0.000 0.624 110 A CB -0.753 17.643 19.000 -1.007 0.000 0.822 110 A HN 0.383 nan 8.150 nan 0.000 0.444 111 A N -2.546 120.022 122.820 -0.419 0.000 2.206 111 A HA -0.001 4.304 4.320 -0.023 0.000 0.211 111 A C 1.714 179.035 177.584 -0.439 0.000 1.158 111 A CA 1.123 52.944 52.037 -0.361 0.000 0.761 111 A CB -0.542 18.258 19.000 -0.333 0.000 0.801 111 A HN 0.703 nan 8.150 nan 0.000 0.473 112 H N -1.929 116.913 119.070 -0.379 0.000 3.241 112 H HA 0.346 4.888 4.556 -0.024 0.000 0.260 112 H C -0.531 174.685 175.328 -0.188 0.000 1.084 112 H CA 0.201 56.052 56.048 -0.327 0.000 1.203 112 H CB 0.679 30.079 29.762 -0.604 0.000 1.524 112 H HN 0.297 nan 8.280 nan 0.000 0.521 113 L N 2.803 123.975 121.223 -0.085 0.000 2.502 113 L HA 0.228 4.554 4.340 -0.023 0.000 0.249 113 L C -1.921 174.961 176.870 0.020 0.000 1.446 113 L CA -1.218 53.620 54.840 -0.003 0.000 0.887 113 L CB 1.978 44.065 42.059 0.045 0.000 1.126 113 L HN -0.079 nan 8.230 nan 0.000 0.509 114 P HA -0.072 nan 4.420 nan 0.000 0.222 114 P C 1.231 178.591 177.300 0.099 0.000 1.153 114 P CA 0.875 64.003 63.100 0.046 0.000 0.798 114 P CB 0.633 32.336 31.700 0.004 0.000 0.796 115 A N 0.250 123.118 122.820 0.079 0.000 2.030 115 A HA -0.027 4.279 4.320 -0.023 0.000 0.215 115 A C 2.156 179.793 177.584 0.088 0.000 1.164 115 A CA 0.640 52.719 52.037 0.071 0.000 0.697 115 A CB -0.555 18.473 19.000 0.048 0.000 0.827 115 A HN 0.015 nan 8.150 nan 0.000 0.457 116 E N -0.736 119.532 120.200 0.114 0.000 2.106 116 E HA -0.110 4.226 4.350 -0.023 0.000 0.192 116 E C 0.115 176.809 176.600 0.156 0.000 0.984 116 E CA 0.535 57.010 56.400 0.124 0.000 0.806 116 E CB -0.271 29.515 29.700 0.144 0.000 0.750 116 E HN 0.554 nan 8.360 nan 0.000 0.458 117 F N 3.599 123.561 119.950 0.021 0.000 2.662 117 F HA 0.016 4.527 4.527 -0.027 0.000 0.365 117 F C 0.519 176.339 175.800 0.032 0.000 1.222 117 F CA -0.219 57.791 58.000 0.018 0.000 1.315 117 F CB -0.456 38.534 39.000 -0.018 0.000 1.711 117 F HN -0.243 nan 8.300 nan 0.000 0.651 118 T N 0.809 115.326 114.554 -0.062 0.000 2.899 118 T HA 0.293 4.629 4.350 -0.023 0.000 0.284 118 T C -1.631 172.970 174.700 -0.164 0.000 1.004 118 T CA -1.864 60.193 62.100 -0.072 0.000 1.043 118 T CB 1.539 70.392 68.868 -0.025 0.000 1.013 118 T HN 0.082 nan 8.240 nan 0.000 0.518 119 P HA -0.043 nan 4.420 nan 0.000 0.217 119 P C 1.481 178.726 177.300 -0.092 0.000 1.148 119 P CA 1.351 64.402 63.100 -0.081 0.000 0.828 119 P CB -0.226 31.451 31.700 -0.038 0.000 0.783 120 A N -0.950 121.826 122.820 -0.072 0.000 1.929 120 A HA -0.081 4.225 4.320 -0.023 0.000 0.216 120 A C 2.238 179.788 177.584 -0.056 0.000 1.176 120 A CA 1.333 53.337 52.037 -0.055 0.000 0.628 120 A CB -1.399 17.581 19.000 -0.034 0.000 0.816 120 A HN 0.049 nan 8.150 nan 0.000 0.444 121 V N -0.706 119.160 119.914 -0.081 0.000 2.719 121 V HA -0.203 3.903 4.120 -0.023 0.000 0.252 121 V C 2.280 178.317 176.094 -0.095 0.000 1.065 121 V CA 1.876 64.136 62.300 -0.067 0.000 1.086 121 V CB -0.986 30.806 31.823 -0.051 0.000 0.700 121 V HN 0.843 nan 8.190 nan 0.000 0.467 122 H N 0.300 119.128 119.070 -0.404 0.000 2.387 122 H HA -0.140 4.401 4.556 -0.025 0.000 0.299 122 H C 2.236 177.488 175.328 -0.126 0.000 1.090 122 H CA 1.221 57.006 56.048 -0.438 0.000 1.332 122 H CB 0.225 29.645 29.762 -0.569 0.000 1.386 122 H HN 0.434 nan 8.280 nan 0.000 0.516 123 A N 0.011 122.810 122.820 -0.035 0.000 1.898 123 A HA -0.125 4.181 4.320 -0.023 0.000 0.216 123 A C 2.546 180.147 177.584 0.029 0.000 1.181 123 A CA 1.501 53.510 52.037 -0.046 0.000 0.620 123 A CB -0.562 18.398 19.000 -0.068 0.000 0.819 123 A HN 0.458 nan 8.150 nan 0.000 0.442 124 S N -0.262 115.458 115.700 0.034 0.000 2.368 124 S HA -0.090 4.366 4.470 -0.023 0.000 0.224 124 S C 1.755 176.429 174.600 0.123 0.000 1.029 124 S CA 1.275 59.509 58.200 0.058 0.000 0.988 124 S CB -0.326 62.890 63.200 0.028 0.000 0.838 124 S HN 0.338 nan 8.310 nan 0.000 0.462 125 L N 1.924 123.235 121.223 0.146 0.000 2.093 125 L HA -0.033 4.293 4.340 -0.023 0.000 0.208 125 L C 1.999 179.037 176.870 0.280 0.000 1.085 125 L CA 1.623 56.603 54.840 0.234 0.000 0.755 125 L CB -1.048 41.173 42.059 0.270 0.000 0.904 125 L HN 0.264 nan 8.230 nan 0.000 0.435 126 D N -1.016 119.518 120.400 0.223 0.000 2.149 126 D HA -0.168 4.458 4.640 -0.023 0.000 0.201 126 D C 2.088 178.465 176.300 0.130 0.000 0.972 126 D CA 1.020 55.132 54.000 0.187 0.000 0.835 126 D CB 0.200 41.094 40.800 0.158 0.000 0.966 126 D HN 0.176 nan 8.370 nan 0.000 0.476 127 K N -0.773 119.698 120.400 0.118 0.000 2.148 127 K HA -0.089 4.217 4.320 -0.023 0.000 0.204 127 K C 1.813 178.478 176.600 0.107 0.000 1.050 127 K CA 0.593 56.931 56.287 0.085 0.000 0.942 127 K CB -0.177 32.366 32.500 0.071 0.000 0.724 127 K HN 0.219 nan 8.250 nan 0.000 0.446 128 F N 1.617 121.568 119.950 0.001 0.000 2.128 128 F HA -0.083 4.433 4.527 -0.020 0.000 0.295 128 F C 1.612 177.393 175.800 -0.031 0.000 1.100 128 F CA 1.225 59.210 58.000 -0.025 0.000 1.260 128 F CB -0.192 38.787 39.000 -0.035 0.000 1.009 128 F HN -0.153 nan 8.300 nan 0.000 0.476 129 L N -0.003 121.166 121.223 -0.090 0.000 2.217 129 L HA -0.057 4.269 4.340 -0.023 0.000 0.211 129 L C 2.618 179.400 176.870 -0.147 0.000 1.107 129 L CA 0.874 55.597 54.840 -0.194 0.000 0.783 129 L CB -1.045 41.028 42.059 0.023 0.000 0.919 129 L HN 0.253 nan 8.230 nan 0.000 0.442 130 A N -0.977 121.799 122.820 -0.073 0.000 2.119 130 A HA -0.076 4.230 4.320 -0.023 0.000 0.217 130 A C 2.398 179.917 177.584 -0.110 0.000 1.153 130 A CA 1.444 53.446 52.037 -0.059 0.000 0.692 130 A CB -0.203 18.787 19.000 -0.016 0.000 0.799 130 A HN 0.344 nan 8.150 nan 0.000 0.458 131 S N -0.867 114.738 115.700 -0.159 0.000 2.470 131 S HA 0.001 4.457 4.470 -0.023 0.000 0.222 131 S C 1.745 176.197 174.600 -0.247 0.000 1.024 131 S CA 0.846 58.943 58.200 -0.172 0.000 0.931 131 S CB 0.008 63.124 63.200 -0.139 0.000 0.791 131 S HN 0.314 nan 8.310 nan 0.000 0.513 132 V N 2.040 121.742 119.914 -0.355 0.000 2.358 132 V HA -0.116 3.990 4.120 -0.023 0.000 0.246 132 V C 2.275 178.184 176.094 -0.308 0.000 1.047 132 V CA 1.811 63.892 62.300 -0.364 0.000 1.035 132 V CB -0.768 30.780 31.823 -0.457 0.000 0.658 132 V HN 0.424 nan 8.190 nan 0.000 0.452 133 S N -0.671 114.866 115.700 -0.272 0.000 2.428 133 S HA -0.156 4.300 4.470 -0.023 0.000 0.230 133 S C 2.039 176.415 174.600 -0.375 0.000 1.014 133 S CA 1.612 59.596 58.200 -0.360 0.000 0.957 133 S CB -0.266 62.844 63.200 -0.150 0.000 0.784 133 S HN 0.633 nan 8.310 nan 0.000 0.499 134 T N 1.900 116.310 114.554 -0.241 0.000 2.857 134 T HA 0.020 4.356 4.350 -0.023 0.000 0.266 134 T C 1.907 176.488 174.700 -0.198 0.000 1.048 134 T CA 0.755 62.745 62.100 -0.184 0.000 1.139 134 T CB -0.194 68.600 68.868 -0.124 0.000 0.874 134 T HN 0.168 nan 8.240 nan 0.000 0.455 135 V N 1.602 121.386 119.914 -0.217 0.000 2.358 135 V HA -0.045 4.061 4.120 -0.023 0.000 0.246 135 V C 2.347 178.288 176.094 -0.254 0.000 1.047 135 V CA 1.353 63.534 62.300 -0.198 0.000 1.035 135 V CB -0.531 31.185 31.823 -0.178 0.000 0.658 135 V HN 0.458 nan 8.190 nan 0.000 0.452 136 L N 0.673 121.670 121.223 -0.377 0.000 2.362 136 L HA -0.070 4.256 4.340 -0.023 0.000 0.219 136 L C 1.974 178.547 176.870 -0.494 0.000 1.134 136 L CA 1.646 56.193 54.840 -0.489 0.000 0.807 136 L CB -0.682 40.908 42.059 -0.782 0.000 0.927 136 L HN 0.570 nan 8.230 nan 0.000 0.447 137 T N -5.481 108.834 114.554 -0.399 0.000 3.174 137 T HA 0.080 4.416 4.350 -0.023 0.000 0.269 137 T C 1.392 176.022 174.700 -0.117 0.000 1.017 137 T CA 0.273 62.271 62.100 -0.170 0.000 0.899 137 T CB 0.204 69.050 68.868 -0.035 0.000 1.077 137 T HN 0.245 nan 8.240 nan 0.000 0.552 138 S N 0.290 115.880 115.700 -0.183 0.000 2.558 138 S HA 0.179 4.635 4.470 -0.023 0.000 0.217 138 S C 1.846 176.369 174.600 -0.129 0.000 0.975 138 S CA -0.343 57.785 58.200 -0.119 0.000 0.912 138 S CB -0.102 63.033 63.200 -0.109 0.000 0.776 138 S HN 0.226 nan 8.310 nan 0.000 0.526 139 K N 1.311 121.571 120.400 -0.233 0.000 2.155 139 K HA 0.006 4.312 4.320 -0.023 0.000 0.203 139 K C 1.367 177.864 176.600 -0.171 0.000 1.052 139 K CA 1.008 57.145 56.287 -0.251 0.000 0.948 139 K CB -0.509 31.754 32.500 -0.395 0.000 0.728 139 K HN 0.624 nan 8.250 nan 0.000 0.448 140 Y N 0.995 121.230 120.300 -0.110 0.000 2.165 140 Y HA -0.187 4.354 4.550 -0.015 0.000 0.286 140 Y C 1.452 177.313 175.900 -0.064 0.000 1.155 140 Y CA 0.672 58.722 58.100 -0.082 0.000 1.164 140 Y CB 0.073 38.498 38.460 -0.059 0.000 0.978 140 Y HN 0.009 nan 8.280 nan 0.000 0.513 141 R N 0.000 120.559 120.500 0.099 0.000 2.786 141 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 141 R CA 0.000 56.124 56.100 0.040 0.000 0.921 141 R CB 0.000 30.309 30.300 0.015 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535