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 1hbb_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 62.302 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 4.220 125.460 121.223 0.029 0.000 2.360 2 L HA 0.519 4.849 4.340 -0.015 0.000 0.276 2 L C 1.017 177.901 176.870 0.024 0.000 1.121 2 L CA 0.245 55.110 54.840 0.041 0.000 0.845 2 L CB 1.473 43.577 42.059 0.075 0.000 1.143 2 L HN 0.858 nan 8.230 nan 0.000 0.452 3 S N 3.166 118.877 115.700 0.018 0.000 2.645 3 S HA 0.373 4.834 4.470 -0.015 0.000 0.266 3 S C -1.869 172.735 174.600 0.007 0.000 1.258 3 S CA -1.184 57.021 58.200 0.009 0.000 0.990 3 S CB 1.294 64.497 63.200 0.004 0.000 0.967 3 S HN 0.390 nan 8.310 nan 0.000 0.556 4 P HA 0.016 nan 4.420 nan 0.000 0.217 4 P C 1.508 178.805 177.300 -0.005 0.000 1.150 4 P CA 1.748 64.847 63.100 -0.001 0.000 0.832 4 P CB -0.239 31.460 31.700 -0.002 0.000 0.787 5 A N -0.055 122.762 122.820 -0.004 0.000 1.902 5 A HA -0.222 4.089 4.320 -0.015 0.000 0.217 5 A C 2.037 179.616 177.584 -0.008 0.000 1.181 5 A CA 1.996 54.029 52.037 -0.006 0.000 0.623 5 A CB -1.416 17.580 19.000 -0.006 0.000 0.818 5 A HN 0.083 nan 8.150 nan 0.000 0.443 6 D N -0.003 120.396 120.400 -0.003 0.000 2.092 6 D HA -0.151 4.480 4.640 -0.015 0.000 0.193 6 D C 1.932 178.221 176.300 -0.019 0.000 0.994 6 D CA 1.628 55.629 54.000 0.001 0.000 0.828 6 D CB -0.336 40.477 40.800 0.022 0.000 0.963 6 D HN 0.510 nan 8.370 nan 0.000 0.450 7 K N 0.085 120.475 120.400 -0.017 0.000 2.103 7 K HA -0.098 4.213 4.320 -0.015 0.000 0.207 7 K C 2.208 178.775 176.600 -0.055 0.000 1.048 7 K CA 1.309 57.571 56.287 -0.042 0.000 0.930 7 K CB -0.230 32.258 32.500 -0.020 0.000 0.716 7 K HN 0.067 nan 8.250 nan 0.000 0.444 8 T N 1.339 115.874 114.554 -0.031 0.000 2.701 8 T HA -0.095 4.246 4.350 -0.015 0.000 0.263 8 T C 1.582 176.269 174.700 -0.022 0.000 1.040 8 T CA 1.353 63.438 62.100 -0.023 0.000 1.147 8 T CB -0.285 68.575 68.868 -0.013 0.000 0.865 8 T HN 0.196 nan 8.240 nan 0.000 0.426 9 N N 1.015 119.702 118.700 -0.021 0.000 2.069 9 N HA -0.085 4.646 4.740 -0.015 0.000 0.191 9 N C 1.983 177.484 175.510 -0.015 0.000 1.031 9 N CA 0.846 53.889 53.050 -0.011 0.000 0.852 9 N CB -0.903 37.578 38.487 -0.010 0.000 1.018 9 N HN 0.192 nan 8.380 nan 0.000 0.423 10 V N 1.589 121.462 119.914 -0.069 0.000 2.295 10 V HA -0.205 3.906 4.120 -0.015 0.000 0.246 10 V C 2.206 178.244 176.094 -0.093 0.000 1.049 10 V CA 1.536 63.741 62.300 -0.160 0.000 1.024 10 V CB -0.386 31.175 31.823 -0.437 0.000 0.648 10 V HN 0.321 nan 8.190 nan 0.000 0.447 11 K N 0.018 120.366 120.400 -0.086 0.000 2.103 11 K HA -0.151 4.160 4.320 -0.015 0.000 0.207 11 K C 2.275 178.903 176.600 0.047 0.000 1.048 11 K CA 1.448 57.726 56.287 -0.014 0.000 0.930 11 K CB -0.390 32.094 32.500 -0.027 0.000 0.716 11 K HN 0.496 nan 8.250 nan 0.000 0.444 12 A N 1.654 124.492 122.820 0.031 0.000 1.832 12 A HA -0.119 4.192 4.320 -0.015 0.000 0.214 12 A C 2.425 180.051 177.584 0.070 0.000 1.200 12 A CA 1.871 53.932 52.037 0.041 0.000 0.610 12 A CB -0.949 18.068 19.000 0.027 0.000 0.842 12 A HN 0.315 nan 8.150 nan 0.000 0.444 13 A N -1.625 121.251 122.820 0.093 0.000 1.892 13 A HA -0.255 4.056 4.320 -0.015 0.000 0.218 13 A C 2.177 179.854 177.584 0.155 0.000 1.188 13 A CA 1.600 53.718 52.037 0.136 0.000 0.631 13 A CB -1.056 18.054 19.000 0.183 0.000 0.822 13 A HN 0.836 nan 8.150 nan 0.000 0.447 14 W N 0.566 121.865 121.300 -0.002 0.000 2.425 14 W HA -0.096 4.555 4.660 -0.015 0.000 0.277 14 W C 2.123 178.647 176.519 0.007 0.000 1.231 14 W CA 1.192 58.539 57.345 0.004 0.000 1.248 14 W CB -0.321 29.110 29.460 -0.049 0.000 1.117 14 W HN 0.424 nan 8.180 nan 0.000 0.568 15 G N 0.835 109.687 108.800 0.087 0.000 2.422 15 G HA2 -0.273 3.677 3.960 -0.015 0.000 0.218 15 G HA3 -0.273 3.677 3.960 -0.015 0.000 0.218 15 G C 1.591 176.461 174.900 -0.050 0.000 1.146 15 G CA 0.700 45.811 45.100 0.018 0.000 0.769 15 G HN 0.064 nan 8.290 nan 0.000 0.547 16 K N 0.339 120.714 120.400 -0.041 0.000 2.217 16 K HA 0.070 4.381 4.320 -0.015 0.000 0.202 16 K C 2.576 179.127 176.600 -0.081 0.000 1.051 16 K CA 0.370 56.638 56.287 -0.032 0.000 0.952 16 K CB -0.515 31.994 32.500 0.016 0.000 0.736 16 K HN 0.282 nan 8.250 nan 0.000 0.453 17 V N 0.922 120.697 119.914 -0.231 0.000 2.255 17 V HA -0.225 3.886 4.120 -0.015 0.000 0.247 17 V C 1.898 177.774 176.094 -0.364 0.000 1.051 17 V CA 1.937 64.000 62.300 -0.395 0.000 1.018 17 V CB -1.228 30.040 31.823 -0.925 0.000 0.641 17 V HN 0.593 nan 8.190 nan 0.000 0.445 18 G N 0.210 108.794 108.800 -0.360 0.000 2.672 18 G HA2 -0.394 3.557 3.960 -0.015 0.000 0.324 18 G HA3 -0.394 3.557 3.960 -0.015 0.000 0.324 18 G C 1.172 175.877 174.900 -0.325 0.000 1.286 18 G CA 0.964 45.906 45.100 -0.263 0.000 1.004 18 G HN 1.238 nan 8.290 nan 0.000 0.548 19 A N -0.851 121.747 122.820 -0.370 0.000 2.225 19 A HA 0.099 4.410 4.320 -0.015 0.000 0.215 19 A C 1.736 178.976 177.584 -0.574 0.000 1.164 19 A CA 2.033 53.812 52.037 -0.429 0.000 0.710 19 A CB -0.525 18.224 19.000 -0.419 0.000 0.780 19 A HN 0.727 nan 8.150 nan 0.000 0.473 20 H N -1.269 117.527 119.070 -0.458 0.000 2.551 20 H HA 0.290 4.837 4.556 -0.015 0.000 0.271 20 H C 2.286 177.080 175.328 -0.889 0.000 0.984 20 H CA 0.606 56.228 56.048 -0.710 0.000 1.164 20 H CB -0.144 28.953 29.762 -1.109 0.000 1.437 20 H HN 0.538 nan 8.280 nan 0.000 0.550 21 A N 1.297 123.776 122.820 -0.568 0.000 1.927 21 A HA -0.188 4.123 4.320 -0.015 0.000 0.220 21 A C 2.763 180.262 177.584 -0.142 0.000 1.185 21 A CA 1.868 53.676 52.037 -0.382 0.000 0.639 21 A CB -1.198 17.689 19.000 -0.190 0.000 0.820 21 A HN 0.461 nan 8.150 nan 0.000 0.451 22 G N -0.508 108.223 108.800 -0.114 0.000 2.418 22 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.217 22 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.217 22 G C 1.402 176.291 174.900 -0.018 0.000 1.158 22 G CA 1.025 46.103 45.100 -0.036 0.000 0.771 22 G HN 0.710 nan 8.290 nan 0.000 0.545 23 E N -0.324 119.838 120.200 -0.064 0.000 2.072 23 E HA -0.117 4.224 4.350 -0.015 0.000 0.191 23 E C 2.256 178.941 176.600 0.142 0.000 0.985 23 E CA 0.917 57.329 56.400 0.020 0.000 0.801 23 E CB -0.221 29.494 29.700 0.026 0.000 0.750 23 E HN 0.495 nan 8.360 nan 0.000 0.452 24 Y N 0.831 121.066 120.300 -0.108 0.000 2.200 24 Y HA -0.014 4.526 4.550 -0.015 0.000 0.290 24 Y C 2.600 178.487 175.900 -0.021 0.000 1.137 24 Y CA 0.833 58.860 58.100 -0.121 0.000 1.163 24 Y CB -1.349 37.008 38.460 -0.173 0.000 0.988 24 Y HN 0.069 nan 8.280 nan 0.000 0.518 25 G N 0.045 108.945 108.800 0.168 0.000 2.459 25 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.217 25 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.217 25 G C 2.010 176.950 174.900 0.067 0.000 1.183 25 G CA 1.630 46.800 45.100 0.117 0.000 0.776 25 G HN 0.455 nan 8.290 nan 0.000 0.552 26 A N 0.575 123.433 122.820 0.063 0.000 1.908 26 A HA -0.098 4.213 4.320 -0.015 0.000 0.218 26 A C 2.194 179.803 177.584 0.041 0.000 1.181 26 A CA 2.162 54.230 52.037 0.051 0.000 0.627 26 A CB -0.522 18.503 19.000 0.042 0.000 0.818 26 A HN 0.519 nan 8.150 nan 0.000 0.445 27 E N -0.297 119.940 120.200 0.063 0.000 2.106 27 E HA -0.089 4.252 4.350 -0.015 0.000 0.192 27 E C 2.106 178.714 176.600 0.013 0.000 0.984 27 E CA 0.904 57.337 56.400 0.056 0.000 0.806 27 E CB -0.238 29.511 29.700 0.081 0.000 0.750 27 E HN 0.547 nan 8.360 nan 0.000 0.458 28 A N 0.961 123.785 122.820 0.007 0.000 1.933 28 A HA -0.128 4.182 4.320 -0.015 0.000 0.218 28 A C 2.158 179.675 177.584 -0.112 0.000 1.175 28 A CA 0.931 52.950 52.037 -0.029 0.000 0.628 28 A CB -0.532 18.474 19.000 0.009 0.000 0.814 28 A HN 0.288 nan 8.150 nan 0.000 0.444 29 L N -0.868 120.261 121.223 -0.157 0.000 2.027 29 L HA -0.202 4.129 4.340 -0.015 0.000 0.206 29 L C 2.692 179.251 176.870 -0.518 0.000 1.074 29 L CA 1.871 56.451 54.840 -0.432 0.000 0.745 29 L CB -0.522 41.364 42.059 -0.290 0.000 0.898 29 L HN 0.609 nan 8.230 nan 0.000 0.433 30 E N 0.487 120.602 120.200 -0.141 0.000 2.085 30 E HA -0.257 4.084 4.350 -0.015 0.000 0.194 30 E C 2.323 178.924 176.600 0.001 0.000 0.994 30 E CA 1.267 57.688 56.400 0.036 0.000 0.801 30 E CB 0.086 29.852 29.700 0.111 0.000 0.743 30 E HN 0.378 nan 8.360 nan 0.000 0.453 31 R N -0.098 120.377 120.500 -0.043 0.000 2.092 31 R HA -0.090 4.240 4.340 -0.015 0.000 0.231 31 R C 2.541 178.820 176.300 -0.036 0.000 1.119 31 R CA 1.552 57.632 56.100 -0.034 0.000 0.970 31 R CB -0.318 29.959 30.300 -0.038 0.000 0.864 31 R HN 0.344 nan 8.270 nan 0.000 0.440 32 M N 0.122 119.667 119.600 -0.091 0.000 2.099 32 M HA -0.141 4.330 4.480 -0.015 0.000 0.262 32 M C 1.315 177.649 176.300 0.056 0.000 1.067 32 M CA 1.736 57.045 55.300 0.015 0.000 1.124 32 M CB 0.008 32.515 32.600 -0.155 0.000 1.353 32 M HN 0.010 nan 8.290 nan 0.000 0.410 33 F N 0.657 120.647 119.950 0.065 0.000 2.171 33 F HA -0.172 4.345 4.527 -0.016 0.000 0.300 33 F C 2.101 177.914 175.800 0.022 0.000 1.090 33 F CA 1.191 59.214 58.000 0.039 0.000 1.293 33 F CB -1.080 37.915 39.000 -0.009 0.000 1.013 33 F HN 0.158 nan 8.300 nan 0.000 0.486 34 L N -1.430 119.884 121.223 0.152 0.000 2.095 34 L HA -0.122 4.209 4.340 -0.015 0.000 0.204 34 L C 2.378 179.204 176.870 -0.072 0.000 1.080 34 L CA 1.101 55.969 54.840 0.045 0.000 0.759 34 L CB -0.671 41.405 42.059 0.030 0.000 0.914 34 L HN 0.017 nan 8.230 nan 0.000 0.439 35 S N -0.638 114.936 115.700 -0.209 0.000 2.395 35 S HA 0.035 4.496 4.470 -0.015 0.000 0.225 35 S C 0.285 174.422 174.600 -0.772 0.000 1.027 35 S CA 0.797 58.639 58.200 -0.596 0.000 0.965 35 S CB 0.043 62.660 63.200 -0.972 0.000 0.812 35 S HN 0.193 nan 8.310 nan 0.000 0.482 36 F N 1.161 121.163 119.950 0.087 0.000 2.660 36 F HA 0.390 4.924 4.527 0.013 0.000 0.352 36 F C -2.182 173.698 175.800 0.134 0.000 1.257 36 F CA -2.504 55.552 58.000 0.094 0.000 1.200 36 F CB 1.018 40.069 39.000 0.084 0.000 1.473 36 F HN -0.059 nan 8.300 nan 0.000 0.561 37 P HA -0.179 nan 4.420 nan 0.000 0.221 37 P C 1.676 179.091 177.300 0.192 0.000 1.145 37 P CA 1.629 64.839 63.100 0.183 0.000 0.795 37 P CB -0.214 31.549 31.700 0.105 0.000 0.775 38 T N -2.879 111.795 114.554 0.201 0.000 2.929 38 T HA -0.144 4.197 4.350 -0.015 0.000 0.271 38 T C 1.717 176.551 174.700 0.224 0.000 1.085 38 T CA 1.959 64.159 62.100 0.167 0.000 1.125 38 T CB -1.795 67.162 68.868 0.148 0.000 0.874 38 T HN 0.271 nan 8.240 nan 0.000 0.494 39 T N 0.118 114.872 114.554 0.332 0.000 2.962 39 T HA 0.032 4.373 4.350 -0.015 0.000 0.270 39 T C 1.760 176.800 174.700 0.566 0.000 1.088 39 T CA 0.652 63.035 62.100 0.472 0.000 1.127 39 T CB -0.486 68.632 68.868 0.418 0.000 0.883 39 T HN 0.486 nan 8.240 nan 0.000 0.493 40 K N 1.401 122.025 120.400 0.373 0.000 2.442 40 K HA -0.038 4.273 4.320 -0.015 0.000 0.198 40 K C 2.547 179.224 176.600 0.128 0.000 1.042 40 K CA 1.413 57.810 56.287 0.184 0.000 0.958 40 K CB -0.448 32.041 32.500 -0.018 0.000 0.766 40 K HN 0.684 nan 8.250 nan 0.000 0.474 41 T N -1.707 112.872 114.554 0.041 0.000 2.977 41 T HA -0.161 4.180 4.350 -0.015 0.000 0.271 41 T C 1.420 175.928 174.700 -0.321 0.000 1.105 41 T CA 0.915 62.907 62.100 -0.180 0.000 1.116 41 T CB -0.291 68.400 68.868 -0.296 0.000 0.878 41 T HN 0.210 nan 8.240 nan 0.000 0.509 42 Y N -0.171 120.133 120.300 0.007 0.000 2.482 42 Y HA 0.436 4.973 4.550 -0.022 0.000 0.270 42 Y C 0.458 176.002 175.900 -0.594 0.000 1.152 42 Y CA -0.934 56.993 58.100 -0.288 0.000 1.292 42 Y CB 0.163 38.370 38.460 -0.423 0.000 1.070 42 Y HN 0.248 nan 8.280 nan 0.000 0.528 43 F N 0.348 120.255 119.950 -0.073 0.000 2.761 43 F HA 0.343 4.858 4.527 -0.020 0.000 0.367 43 F C -1.728 173.973 175.800 -0.165 0.000 1.386 43 F CA -2.214 55.591 58.000 -0.325 0.000 1.177 43 F CB 0.470 39.064 39.000 -0.677 0.000 1.092 43 F HN -0.114 nan 8.300 nan 0.000 0.517 44 P HA -0.192 nan 4.420 nan 0.000 0.222 44 P C 1.068 178.480 177.300 0.187 0.000 1.147 44 P CA 1.596 64.764 63.100 0.113 0.000 0.790 44 P CB -0.131 31.608 31.700 0.064 0.000 0.780 45 H N -3.025 116.110 119.070 0.108 0.000 2.533 45 H HA 0.237 4.783 4.556 -0.017 0.000 0.271 45 H C 0.073 175.604 175.328 0.338 0.000 1.000 45 H CA -0.620 55.533 56.048 0.175 0.000 1.149 45 H CB -0.828 29.035 29.762 0.169 0.000 1.375 45 H HN 0.019 nan 8.280 nan 0.000 0.582 46 F N 1.603 121.391 119.950 -0.270 0.000 2.497 46 F HA 0.275 4.796 4.527 -0.011 0.000 0.331 46 F C 0.284 176.002 175.800 -0.137 0.000 1.060 46 F CA -1.810 56.047 58.000 -0.238 0.000 0.989 46 F CB 1.462 40.309 39.000 -0.254 0.000 1.245 46 F HN -0.032 nan 8.300 nan 0.000 0.486 47 D N 1.980 122.388 120.400 0.013 0.000 2.347 47 D HA 0.232 4.863 4.640 -0.015 0.000 0.235 47 D C 0.170 176.460 176.300 -0.016 0.000 1.149 47 D CA 0.098 54.087 54.000 -0.018 0.000 0.850 47 D CB 0.446 41.218 40.800 -0.046 0.000 1.061 47 D HN 0.450 nan 8.370 nan 0.000 0.487 48 L N 2.664 123.857 121.223 -0.050 0.000 2.653 48 L HA 0.108 4.439 4.340 -0.015 0.000 0.231 48 L C 0.968 177.824 176.870 -0.023 0.000 1.153 48 L CA -0.299 54.474 54.840 -0.111 0.000 0.933 48 L CB -0.464 41.397 42.059 -0.331 0.000 1.175 48 L HN 0.313 nan 8.230 nan 0.000 0.473 49 S N -1.855 113.845 115.700 0.000 0.000 2.584 49 S HA 0.011 4.472 4.470 -0.015 0.000 0.270 49 S C 0.052 174.687 174.600 0.060 0.000 1.346 49 S CA -0.504 57.719 58.200 0.039 0.000 1.018 49 S CB 0.506 63.723 63.200 0.029 0.000 0.899 49 S HN 0.340 nan 8.310 nan 0.000 0.542 50 H N 0.840 119.930 119.070 0.033 0.000 3.070 50 H HA 0.376 4.923 4.556 -0.016 0.000 0.313 50 H C 1.544 176.892 175.328 0.033 0.000 0.997 50 H CA 1.453 57.525 56.048 0.041 0.000 1.438 50 H CB -0.433 29.348 29.762 0.032 0.000 1.455 50 H HN 1.228 nan 8.280 nan 0.000 0.575 51 G N 3.787 112.215 108.800 -0.621 0.000 2.176 51 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.252 51 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.252 51 G C 0.257 175.070 174.900 -0.144 0.000 1.024 51 G CA 0.433 45.299 45.100 -0.389 0.000 0.755 51 G HN 1.040 nan 8.290 nan 0.000 0.507 52 S N -0.802 114.838 115.700 -0.099 0.000 2.564 52 S HA 0.662 5.122 4.470 -0.015 0.000 0.278 52 S C 1.690 176.245 174.600 -0.074 0.000 1.333 52 S CA 0.526 58.686 58.200 -0.067 0.000 1.048 52 S CB 1.867 65.034 63.200 -0.056 0.000 0.900 52 S HN 1.702 nan 8.310 nan 0.000 0.505 53 A N 2.126 124.897 122.820 -0.081 0.000 2.015 53 A HA -0.058 4.253 4.320 -0.015 0.000 0.219 53 A C 2.288 179.803 177.584 -0.114 0.000 1.163 53 A CA 1.201 53.191 52.037 -0.078 0.000 0.646 53 A CB -0.750 18.210 19.000 -0.067 0.000 0.806 53 A HN 0.933 nan 8.150 nan 0.000 0.448 54 Q N -0.572 119.101 119.800 -0.212 0.000 2.046 54 Q HA -0.106 4.224 4.340 -0.015 0.000 0.200 54 Q C 2.143 178.016 176.000 -0.213 0.000 0.975 54 Q CA 1.673 57.204 55.803 -0.454 0.000 0.836 54 Q CB -0.251 27.922 28.738 -0.942 0.000 0.896 54 Q HN 0.503 nan 8.270 nan 0.000 0.428 55 V N 1.244 121.146 119.914 -0.021 0.000 2.295 55 V HA -0.273 3.837 4.120 -0.015 0.000 0.246 55 V C 2.068 178.251 176.094 0.150 0.000 1.049 55 V CA 1.762 64.187 62.300 0.209 0.000 1.024 55 V CB -0.448 31.492 31.823 0.195 0.000 0.648 55 V HN 0.293 nan 8.190 nan 0.000 0.447 56 K N 0.284 120.712 120.400 0.047 0.000 2.009 56 K HA -0.150 4.161 4.320 -0.015 0.000 0.210 56 K C 2.286 178.921 176.600 0.057 0.000 1.049 56 K CA 1.660 57.967 56.287 0.032 0.000 0.929 56 K CB -0.801 31.695 32.500 -0.006 0.000 0.714 56 K HN 0.548 nan 8.250 nan 0.000 0.440 57 G N 0.286 109.116 108.800 0.049 0.000 2.442 57 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.219 57 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.219 57 G C 1.324 176.313 174.900 0.149 0.000 1.141 57 G CA 1.375 46.516 45.100 0.069 0.000 0.763 57 G HN 0.378 nan 8.290 nan 0.000 0.554 58 H N 0.638 119.793 119.070 0.142 0.000 2.423 58 H HA 0.062 4.608 4.556 -0.017 0.000 0.297 58 H C 2.648 178.087 175.328 0.184 0.000 1.075 58 H CA 1.652 57.851 56.048 0.251 0.000 1.342 58 H CB -0.473 29.589 29.762 0.500 0.000 1.395 58 H HN 0.220 nan 8.280 nan 0.000 0.530 59 G N 0.459 109.306 108.800 0.079 0.000 2.418 59 G HA2 -0.310 3.641 3.960 -0.015 0.000 0.217 59 G HA3 -0.310 3.641 3.960 -0.015 0.000 0.217 59 G C 1.713 176.616 174.900 0.005 0.000 1.158 59 G CA 0.776 45.884 45.100 0.013 0.000 0.771 59 G HN 0.439 nan 8.290 nan 0.000 0.545 60 K N 0.474 120.889 120.400 0.025 0.000 2.009 60 K HA -0.122 4.189 4.320 -0.015 0.000 0.210 60 K C 2.521 179.139 176.600 0.031 0.000 1.049 60 K CA 1.568 57.873 56.287 0.030 0.000 0.929 60 K CB -0.189 32.330 32.500 0.031 0.000 0.714 60 K HN 0.176 nan 8.250 nan 0.000 0.440 61 K N 0.138 120.548 120.400 0.017 0.000 2.044 61 K HA -0.151 4.159 4.320 -0.015 0.000 0.210 61 K C 1.992 178.590 176.600 -0.003 0.000 1.049 61 K CA 1.781 58.081 56.287 0.023 0.000 0.927 61 K CB -0.168 32.366 32.500 0.057 0.000 0.713 61 K HN -0.005 nan 8.250 nan 0.000 0.443 62 V N 0.888 120.748 119.914 -0.090 0.000 2.307 62 V HA -0.264 3.847 4.120 -0.015 0.000 0.245 62 V C 2.258 178.384 176.094 0.053 0.000 1.045 62 V CA 2.013 64.285 62.300 -0.046 0.000 1.024 62 V CB -0.756 30.991 31.823 -0.126 0.000 0.651 62 V HN 0.413 nan 8.190 nan 0.000 0.449 63 A N 0.154 123.034 122.820 0.101 0.000 1.883 63 A HA -0.293 4.018 4.320 -0.015 0.000 0.217 63 A C 1.972 179.697 177.584 0.235 0.000 1.186 63 A CA 2.255 54.440 52.037 0.246 0.000 0.624 63 A CB -0.802 18.327 19.000 0.214 0.000 0.822 63 A HN 0.538 nan 8.150 nan 0.000 0.444 64 D N 0.028 120.515 120.400 0.145 0.000 2.133 64 D HA -0.106 4.525 4.640 -0.015 0.000 0.195 64 D C 2.176 178.536 176.300 0.100 0.000 0.997 64 D CA 1.723 55.798 54.000 0.125 0.000 0.840 64 D CB -0.461 40.390 40.800 0.086 0.000 0.947 64 D HN 0.452 nan 8.370 nan 0.000 0.452 65 A N 0.271 123.133 122.820 0.069 0.000 1.969 65 A HA -0.089 4.222 4.320 -0.015 0.000 0.218 65 A C 2.348 179.934 177.584 0.004 0.000 1.169 65 A CA 0.769 52.829 52.037 0.038 0.000 0.635 65 A CB -0.628 18.393 19.000 0.036 0.000 0.810 65 A HN 0.212 nan 8.150 nan 0.000 0.445 66 L N -0.875 120.337 121.223 -0.019 0.000 2.056 66 L HA -0.150 4.181 4.340 -0.015 0.000 0.207 66 L C 2.803 179.526 176.870 -0.245 0.000 1.078 66 L CA 1.746 56.486 54.840 -0.167 0.000 0.749 66 L CB -0.975 40.909 42.059 -0.292 0.000 0.901 66 L HN 0.344 nan 8.230 nan 0.000 0.433 67 T N -0.463 114.042 114.554 -0.082 0.000 2.652 67 T HA -0.237 4.104 4.350 -0.015 0.000 0.267 67 T C 1.671 176.410 174.700 0.065 0.000 1.039 67 T CA 2.019 64.155 62.100 0.060 0.000 1.153 67 T CB -0.386 68.674 68.868 0.319 0.000 0.863 67 T HN 0.297 nan 8.240 nan 0.000 0.428 68 N N 1.206 119.965 118.700 0.098 0.000 2.223 68 N HA -0.047 4.683 4.740 -0.015 0.000 0.185 68 N C 1.787 177.423 175.510 0.211 0.000 1.016 68 N CA 1.377 54.522 53.050 0.159 0.000 0.863 68 N CB -0.351 38.185 38.487 0.083 0.000 0.983 68 N HN 0.379 nan 8.380 nan 0.000 0.429 69 A N -0.363 122.526 122.820 0.115 0.000 1.929 69 A HA 0.017 4.328 4.320 -0.015 0.000 0.216 69 A C 2.340 180.064 177.584 0.234 0.000 1.176 69 A CA 1.194 53.325 52.037 0.158 0.000 0.628 69 A CB -0.626 18.421 19.000 0.078 0.000 0.816 69 A HN 0.170 nan 8.150 nan 0.000 0.444 70 V N 0.001 119.977 119.914 0.103 0.000 2.358 70 V HA -0.229 3.882 4.120 -0.015 0.000 0.246 70 V C 3.054 179.133 176.094 -0.025 0.000 1.047 70 V CA 1.828 64.067 62.300 -0.101 0.000 1.035 70 V CB -1.237 30.394 31.823 -0.320 0.000 0.658 70 V HN 0.588 nan 8.190 nan 0.000 0.452 71 A N -0.356 122.477 122.820 0.022 0.000 1.940 71 A HA -0.222 4.089 4.320 -0.015 0.000 0.219 71 A C 1.563 179.006 177.584 -0.235 0.000 1.176 71 A CA 1.970 53.970 52.037 -0.062 0.000 0.631 71 A CB -0.592 18.409 19.000 0.002 0.000 0.814 71 A HN 0.752 nan 8.150 nan 0.000 0.446 72 H N -1.889 117.196 119.070 0.026 0.000 2.502 72 H HA 0.360 4.906 4.556 -0.016 0.000 0.268 72 H C 1.002 176.355 175.328 0.041 0.000 1.177 72 H CA -0.022 56.042 56.048 0.027 0.000 0.961 72 H CB 0.219 29.995 29.762 0.023 0.000 1.737 72 H HN 0.120 nan 8.280 nan 0.000 0.569 73 V N 0.183 120.163 119.914 0.110 0.000 2.546 73 V HA -0.248 3.863 4.120 -0.015 0.000 0.254 73 V C 1.306 177.457 176.094 0.094 0.000 1.076 73 V CA 2.147 64.523 62.300 0.126 0.000 1.087 73 V CB 0.052 31.910 31.823 0.058 0.000 0.674 73 V HN 0.594 nan 8.190 nan 0.000 0.470 74 D N -0.829 119.610 120.400 0.066 0.000 2.323 74 D HA -0.026 4.605 4.640 -0.015 0.000 0.209 74 D C 0.915 177.249 176.300 0.056 0.000 0.973 74 D CA 0.996 55.025 54.000 0.048 0.000 0.874 74 D CB 0.201 41.017 40.800 0.026 0.000 0.930 74 D HN 0.511 nan 8.370 nan 0.000 0.521 75 D N -0.471 119.981 120.400 0.087 0.000 2.819 75 D HA 0.151 4.782 4.640 -0.015 0.000 0.326 75 D C 1.634 177.974 176.300 0.066 0.000 1.408 75 D CA -0.108 53.940 54.000 0.080 0.000 0.811 75 D CB 0.144 41.018 40.800 0.123 0.000 1.148 75 D HN -0.138 nan 8.370 nan 0.000 0.457 76 M N 0.408 120.040 119.600 0.053 0.000 2.088 76 M HA -0.127 4.344 4.480 -0.015 0.000 0.256 76 M C -0.733 175.553 176.300 -0.025 0.000 1.071 76 M CA 1.993 57.302 55.300 0.014 0.000 1.097 76 M CB -1.362 31.234 32.600 -0.007 0.000 1.315 76 M HN 0.092 nan 8.290 nan 0.000 0.406 77 P HA -0.148 nan 4.420 nan 0.000 0.217 77 P C 0.541 177.824 177.300 -0.030 0.000 1.151 77 P CA 1.655 64.734 63.100 -0.035 0.000 0.849 77 P CB -0.296 31.388 31.700 -0.026 0.000 0.787 78 N N -1.022 117.666 118.700 -0.021 0.000 2.251 78 N HA 0.021 4.752 4.740 -0.015 0.000 0.181 78 N C 1.808 177.280 175.510 -0.063 0.000 1.019 78 N CA 0.959 53.993 53.050 -0.026 0.000 0.862 78 N CB -0.634 37.849 38.487 -0.006 0.000 0.992 78 N HN -0.033 nan 8.380 nan 0.000 0.429 79 A N 0.322 123.085 122.820 -0.095 0.000 2.019 79 A HA -0.011 4.300 4.320 -0.015 0.000 0.219 79 A C 1.446 178.949 177.584 -0.136 0.000 1.164 79 A CA 1.057 52.962 52.037 -0.220 0.000 0.644 79 A CB -0.381 18.407 19.000 -0.352 0.000 0.805 79 A HN 0.248 nan 8.150 nan 0.000 0.449 80 L N 0.264 121.439 121.223 -0.080 0.000 2.818 80 L HA 0.071 4.402 4.340 -0.015 0.000 0.243 80 L C 2.186 179.038 176.870 -0.029 0.000 1.185 80 L CA 0.507 55.315 54.840 -0.054 0.000 0.988 80 L CB 0.026 42.044 42.059 -0.068 0.000 1.292 80 L HN 0.483 nan 8.230 nan 0.000 0.519 81 S N 1.003 116.688 115.700 -0.026 0.000 2.365 81 S HA -0.291 4.170 4.470 -0.015 0.000 0.225 81 S C 2.198 176.809 174.600 0.020 0.000 1.039 81 S CA 1.322 59.519 58.200 -0.004 0.000 1.033 81 S CB -0.270 62.929 63.200 -0.002 0.000 0.887 81 S HN 0.407 nan 8.310 nan 0.000 0.447 82 A N 1.522 124.356 122.820 0.023 0.000 1.902 82 A HA 0.093 4.404 4.320 -0.015 0.000 0.217 82 A C 2.302 179.931 177.584 0.075 0.000 1.181 82 A CA 1.617 53.680 52.037 0.045 0.000 0.623 82 A CB -0.885 18.137 19.000 0.036 0.000 0.818 82 A HN 0.502 nan 8.150 nan 0.000 0.443 83 L N -0.073 121.201 121.223 0.084 0.000 2.093 83 L HA -0.106 4.225 4.340 -0.015 0.000 0.208 83 L C 2.791 179.787 176.870 0.209 0.000 1.085 83 L CA 1.912 56.855 54.840 0.172 0.000 0.755 83 L CB -0.324 41.811 42.059 0.127 0.000 0.904 83 L HN 0.329 nan 8.230 nan 0.000 0.435 84 S N -0.716 115.032 115.700 0.081 0.000 2.382 84 S HA -0.179 4.282 4.470 -0.015 0.000 0.228 84 S C 1.549 176.174 174.600 0.042 0.000 1.027 84 S CA 1.244 59.472 58.200 0.047 0.000 0.991 84 S CB -0.338 62.856 63.200 -0.009 0.000 0.823 84 S HN 0.444 nan 8.310 nan 0.000 0.469 85 D N 1.410 121.836 120.400 0.044 0.000 2.078 85 D HA -0.053 4.578 4.640 -0.015 0.000 0.193 85 D C 1.992 178.295 176.300 0.005 0.000 0.990 85 D CA 0.679 54.701 54.000 0.037 0.000 0.827 85 D CB -0.637 40.234 40.800 0.119 0.000 0.975 85 D HN 0.199 nan 8.370 nan 0.000 0.451 86 L N 0.840 122.100 121.223 0.062 0.000 1.997 86 L HA -0.256 4.075 4.340 -0.015 0.000 0.216 86 L C 2.119 178.948 176.870 -0.068 0.000 1.074 86 L CA 2.064 56.910 54.840 0.010 0.000 0.763 86 L CB -0.877 41.196 42.059 0.023 0.000 0.890 86 L HN 0.107 nan 8.230 nan 0.000 0.434 87 H N -0.704 118.372 119.070 0.010 0.000 2.353 87 H HA 0.022 4.568 4.556 -0.016 0.000 0.300 87 H C 2.131 177.358 175.328 -0.169 0.000 1.090 87 H CA 1.607 57.688 56.048 0.054 0.000 1.327 87 H CB -0.475 29.454 29.762 0.279 0.000 1.383 87 H HN 0.535 nan 8.280 nan 0.000 0.508 88 A N 0.228 122.916 122.820 -0.220 0.000 1.897 88 A HA -0.139 4.172 4.320 -0.015 0.000 0.215 88 A C 1.465 178.639 177.584 -0.683 0.000 1.181 88 A CA 1.559 53.146 52.037 -0.751 0.000 0.620 88 A CB -0.159 18.431 19.000 -0.682 0.000 0.821 88 A HN 0.463 nan 8.150 nan 0.000 0.443 89 H N -1.748 117.227 119.070 -0.158 0.000 2.639 89 H HA 0.184 4.733 4.556 -0.013 0.000 0.267 89 H C 1.731 176.994 175.328 -0.109 0.000 0.958 89 H CA 1.226 57.200 56.048 -0.123 0.000 1.221 89 H CB 0.381 30.101 29.762 -0.071 0.000 1.446 89 H HN 0.617 nan 8.280 nan 0.000 0.512 90 K N 0.819 121.198 120.400 -0.035 0.000 2.324 90 K HA 0.118 4.429 4.320 -0.015 0.000 0.222 90 K C 1.848 178.391 176.600 -0.096 0.000 1.107 90 K CA 0.039 56.294 56.287 -0.054 0.000 0.873 90 K CB 0.212 32.682 32.500 -0.050 0.000 1.270 90 K HN -0.030 nan 8.250 nan 0.000 0.456 91 L N 1.119 122.256 121.223 -0.143 0.000 2.017 91 L HA -0.010 4.321 4.340 -0.015 0.000 0.208 91 L C 0.701 177.526 176.870 -0.075 0.000 1.073 91 L CA 1.158 55.907 54.840 -0.153 0.000 0.745 91 L CB -0.467 41.413 42.059 -0.299 0.000 0.894 91 L HN 0.325 nan 8.230 nan 0.000 0.432 92 R N -0.586 119.850 120.500 -0.106 0.000 3.416 92 R HA -0.138 4.193 4.340 -0.015 0.000 0.263 92 R C -0.561 175.807 176.300 0.114 0.000 1.053 92 R CA -0.146 55.893 56.100 -0.102 0.000 0.705 92 R CB -2.168 28.075 30.300 -0.095 0.000 1.124 92 R HN 0.123 nan 8.270 nan 0.000 0.444 93 V N 1.104 121.093 119.914 0.125 0.000 2.655 93 V HA -0.027 4.084 4.120 -0.015 0.000 0.300 93 V C 1.259 177.488 176.094 0.225 0.000 1.044 93 V CA 0.026 62.234 62.300 -0.154 0.000 1.095 93 V CB 1.038 32.619 31.823 -0.403 0.000 0.952 93 V HN 0.196 nan 8.190 nan 0.000 0.485 94 D N 6.117 126.634 120.400 0.195 0.000 2.458 94 D HA 0.048 4.679 4.640 -0.015 0.000 0.243 94 D C -1.560 174.865 176.300 0.209 0.000 1.146 94 D CA -1.246 52.909 54.000 0.258 0.000 0.877 94 D CB 1.865 42.813 40.800 0.246 0.000 1.176 94 D HN 0.265 nan 8.370 nan 0.000 0.461 95 P HA -0.170 nan 4.420 nan 0.000 0.217 95 P C 1.496 178.889 177.300 0.155 0.000 1.148 95 P CA 0.614 63.764 63.100 0.084 0.000 0.834 95 P CB 0.278 31.884 31.700 -0.156 0.000 0.783 96 V N -0.557 119.409 119.914 0.086 0.000 2.568 96 V HA -0.266 3.845 4.120 -0.015 0.000 0.253 96 V C 1.727 177.831 176.094 0.017 0.000 1.072 96 V CA 2.076 64.399 62.300 0.039 0.000 1.084 96 V CB -1.550 30.289 31.823 0.026 0.000 0.676 96 V HN 0.195 nan 8.190 nan 0.000 0.469 97 N N -0.118 118.588 118.700 0.010 0.000 2.309 97 N HA -0.089 4.641 4.740 -0.015 0.000 0.182 97 N C 1.546 176.946 175.510 -0.183 0.000 1.018 97 N CA 1.057 54.038 53.050 -0.114 0.000 0.876 97 N CB -0.306 38.064 38.487 -0.195 0.000 0.972 97 N HN 0.442 nan 8.380 nan 0.000 0.434 98 F N 1.515 121.398 119.950 -0.112 0.000 2.171 98 F HA -0.071 4.436 4.527 -0.033 0.000 0.300 98 F C 1.950 177.687 175.800 -0.104 0.000 1.090 98 F CA 0.983 58.913 58.000 -0.117 0.000 1.293 98 F CB -0.139 38.765 39.000 -0.159 0.000 1.013 98 F HN -0.007 nan 8.300 nan 0.000 0.486 99 K N 0.266 120.694 120.400 0.048 0.000 2.148 99 K HA -0.105 4.206 4.320 -0.015 0.000 0.204 99 K C 1.929 178.483 176.600 -0.078 0.000 1.050 99 K CA 1.227 57.504 56.287 -0.016 0.000 0.942 99 K CB -0.432 32.038 32.500 -0.051 0.000 0.724 99 K HN 0.326 nan 8.250 nan 0.000 0.446 100 L N 0.951 122.060 121.223 -0.189 0.000 2.044 100 L HA -0.105 4.226 4.340 -0.015 0.000 0.205 100 L C 2.503 179.325 176.870 -0.080 0.000 1.075 100 L CA 0.821 55.455 54.840 -0.345 0.000 0.747 100 L CB -0.513 41.190 42.059 -0.593 0.000 0.903 100 L HN 0.174 nan 8.230 nan 0.000 0.435 101 L N -0.528 120.656 121.223 -0.065 0.000 2.046 101 L HA -0.194 4.137 4.340 -0.015 0.000 0.208 101 L C 2.718 179.604 176.870 0.028 0.000 1.077 101 L CA 1.311 56.134 54.840 -0.028 0.000 0.747 101 L CB -0.091 41.923 42.059 -0.076 0.000 0.896 101 L HN 0.277 nan 8.230 nan 0.000 0.432 102 S N -1.076 114.650 115.700 0.043 0.000 2.353 102 S HA -0.297 4.164 4.470 -0.015 0.000 0.222 102 S C 1.794 176.466 174.600 0.120 0.000 1.035 102 S CA 1.678 59.925 58.200 0.078 0.000 1.025 102 S CB -0.481 62.763 63.200 0.072 0.000 0.902 102 S HN 0.631 nan 8.310 nan 0.000 0.440 103 H N 0.532 119.628 119.070 0.044 0.000 2.319 103 H HA -0.116 4.438 4.556 -0.004 0.000 0.297 103 H C 2.118 177.499 175.328 0.088 0.000 1.097 103 H CA 1.945 58.041 56.048 0.080 0.000 1.285 103 H CB -0.757 29.055 29.762 0.082 0.000 1.368 103 H HN 0.383 nan 8.280 nan 0.000 0.495 104 C N -0.141 119.163 119.300 0.006 0.000 2.419 104 C HA -0.050 4.401 4.460 -0.015 0.000 0.281 104 C C 2.739 177.681 174.990 -0.079 0.000 1.336 104 C CA 0.518 59.499 59.018 -0.060 0.000 1.770 104 C CB -1.116 26.657 27.740 0.053 0.000 1.929 104 C HN 0.540 nan 8.230 nan 0.000 0.509 105 L N 0.230 121.445 121.223 -0.012 0.000 2.072 105 L HA 0.013 4.343 4.340 -0.015 0.000 0.205 105 L C 2.320 179.191 176.870 0.002 0.000 1.079 105 L CA 1.585 56.450 54.840 0.041 0.000 0.752 105 L CB -1.019 41.107 42.059 0.112 0.000 0.906 105 L HN 0.305 nan 8.230 nan 0.000 0.436 106 L N -1.940 119.269 121.223 -0.023 0.000 2.017 106 L HA -0.219 4.111 4.340 -0.015 0.000 0.208 106 L C 2.451 179.121 176.870 -0.334 0.000 1.073 106 L CA 0.912 55.711 54.840 -0.069 0.000 0.745 106 L CB -0.624 41.459 42.059 0.040 0.000 0.894 106 L HN 0.043 nan 8.230 nan 0.000 0.432 107 V N -0.311 119.397 119.914 -0.343 0.000 2.282 107 V HA -0.338 3.773 4.120 -0.015 0.000 0.249 107 V C 2.568 178.457 176.094 -0.342 0.000 1.057 107 V CA 2.494 64.567 62.300 -0.378 0.000 1.032 107 V CB -0.901 30.705 31.823 -0.362 0.000 0.645 107 V HN 0.515 nan 8.190 nan 0.000 0.447 108 T N 0.199 114.610 114.554 -0.239 0.000 2.746 108 T HA -0.140 4.201 4.350 -0.015 0.000 0.267 108 T C 1.865 176.414 174.700 -0.251 0.000 1.039 108 T CA 1.534 63.522 62.100 -0.187 0.000 1.142 108 T CB -0.273 68.530 68.868 -0.107 0.000 0.866 108 T HN 0.302 nan 8.240 nan 0.000 0.444 109 L N 0.587 121.649 121.223 -0.269 0.000 2.027 109 L HA -0.049 4.282 4.340 -0.015 0.000 0.206 109 L C 3.104 179.699 176.870 -0.460 0.000 1.074 109 L CA 1.139 55.827 54.840 -0.254 0.000 0.745 109 L CB -0.749 41.286 42.059 -0.040 0.000 0.898 109 L HN 0.248 nan 8.230 nan 0.000 0.433 110 A N 0.280 122.565 122.820 -0.891 0.000 1.892 110 A HA -0.265 4.046 4.320 -0.015 0.000 0.218 110 A C 2.481 179.761 177.584 -0.505 0.000 1.188 110 A CA 2.074 53.450 52.037 -1.101 0.000 0.631 110 A CB -0.811 17.448 19.000 -1.234 0.000 0.822 110 A HN 0.430 nan 8.150 nan 0.000 0.447 111 A N -2.031 120.518 122.820 -0.453 0.000 2.015 111 A HA -0.140 4.171 4.320 -0.015 0.000 0.219 111 A C 1.947 179.215 177.584 -0.528 0.000 1.163 111 A CA 1.552 53.321 52.037 -0.447 0.000 0.646 111 A CB -0.634 18.074 19.000 -0.486 0.000 0.806 111 A HN 0.726 nan 8.150 nan 0.000 0.448 112 H N -1.974 116.880 119.070 -0.360 0.000 2.729 112 H HA 0.324 4.870 4.556 -0.016 0.000 0.263 112 H C -0.048 175.171 175.328 -0.182 0.000 0.961 112 H CA 0.224 56.077 56.048 -0.325 0.000 1.217 112 H CB 0.466 29.852 29.762 -0.627 0.000 1.447 112 H HN 0.294 nan 8.280 nan 0.000 0.496 113 L N 3.375 124.572 121.223 -0.044 0.000 2.784 113 L HA 0.189 4.520 4.340 -0.015 0.000 0.241 113 L C -1.630 175.273 176.870 0.054 0.000 1.352 113 L CA -1.341 53.518 54.840 0.031 0.000 0.911 113 L CB 1.293 43.401 42.059 0.082 0.000 1.227 113 L HN -0.037 nan 8.230 nan 0.000 0.501 114 P HA -0.233 nan 4.420 nan 0.000 0.214 114 P C 1.460 178.809 177.300 0.082 0.000 1.163 114 P CA 1.641 64.765 63.100 0.039 0.000 0.883 114 P CB 0.472 32.168 31.700 -0.007 0.000 0.788 115 A N 0.013 122.868 122.820 0.058 0.000 1.972 115 A HA -0.173 4.138 4.320 -0.015 0.000 0.219 115 A C 2.000 179.628 177.584 0.072 0.000 1.169 115 A CA 1.729 53.799 52.037 0.056 0.000 0.635 115 A CB -1.058 17.964 19.000 0.037 0.000 0.810 115 A HN 0.164 nan 8.150 nan 0.000 0.446 116 E N -1.576 118.682 120.200 0.096 0.000 2.385 116 E HA 0.103 4.444 4.350 -0.015 0.000 0.194 116 E C 0.340 177.026 176.600 0.143 0.000 1.013 116 E CA 0.014 56.476 56.400 0.104 0.000 0.866 116 E CB -0.127 29.637 29.700 0.108 0.000 0.832 116 E HN 0.538 nan 8.360 nan 0.000 0.500 117 F N 2.587 122.548 119.950 0.019 0.000 2.733 117 F HA 0.113 4.629 4.527 -0.019 0.000 0.344 117 F C 0.405 176.231 175.800 0.044 0.000 1.179 117 F CA -0.493 57.519 58.000 0.021 0.000 1.316 117 F CB -0.637 38.351 39.000 -0.021 0.000 1.577 117 F HN -0.196 nan 8.300 nan 0.000 0.591 118 T N -0.340 114.144 114.554 -0.116 0.000 2.828 118 T HA 0.221 4.562 4.350 -0.015 0.000 0.290 118 T C -1.507 173.067 174.700 -0.210 0.000 1.019 118 T CA -1.523 60.514 62.100 -0.105 0.000 1.031 118 T CB 1.246 70.086 68.868 -0.046 0.000 1.001 118 T HN 0.068 nan 8.240 nan 0.000 0.531 119 P HA -0.065 nan 4.420 nan 0.000 0.216 119 P C 1.609 178.833 177.300 -0.127 0.000 1.153 119 P CA 1.650 64.683 63.100 -0.112 0.000 0.858 119 P CB -0.296 31.366 31.700 -0.062 0.000 0.789 120 A N -0.941 121.822 122.820 -0.094 0.000 1.930 120 A HA -0.107 4.204 4.320 -0.015 0.000 0.217 120 A C 2.292 179.832 177.584 -0.074 0.000 1.175 120 A CA 1.472 53.466 52.037 -0.073 0.000 0.627 120 A CB -1.530 17.442 19.000 -0.047 0.000 0.815 120 A HN 0.040 nan 8.150 nan 0.000 0.443 121 V N -0.647 119.206 119.914 -0.103 0.000 2.453 121 V HA -0.247 3.864 4.120 -0.015 0.000 0.247 121 V C 2.365 178.392 176.094 -0.112 0.000 1.048 121 V CA 2.075 64.323 62.300 -0.088 0.000 1.049 121 V CB -1.001 30.779 31.823 -0.071 0.000 0.672 121 V HN 0.857 nan 8.190 nan 0.000 0.457 122 H N 0.348 119.141 119.070 -0.462 0.000 2.319 122 H HA -0.192 4.353 4.556 -0.018 0.000 0.299 122 H C 2.269 177.518 175.328 -0.132 0.000 1.092 122 H CA 1.470 57.207 56.048 -0.518 0.000 1.302 122 H CB 0.103 29.414 29.762 -0.751 0.000 1.373 122 H HN 0.411 nan 8.280 nan 0.000 0.497 123 A N 0.274 123.067 122.820 -0.044 0.000 1.883 123 A HA -0.201 4.110 4.320 -0.015 0.000 0.217 123 A C 2.613 180.218 177.584 0.034 0.000 1.186 123 A CA 1.961 53.968 52.037 -0.050 0.000 0.624 123 A CB -0.916 18.035 19.000 -0.082 0.000 0.822 123 A HN 0.516 nan 8.150 nan 0.000 0.444 124 S N -0.143 115.579 115.700 0.036 0.000 2.348 124 S HA -0.108 4.353 4.470 -0.015 0.000 0.221 124 S C 1.869 176.551 174.600 0.137 0.000 1.033 124 S CA 1.496 59.734 58.200 0.063 0.000 1.010 124 S CB -0.524 62.693 63.200 0.028 0.000 0.891 124 S HN 0.480 nan 8.310 nan 0.000 0.442 125 L N 1.103 122.426 121.223 0.166 0.000 2.042 125 L HA -0.197 4.133 4.340 -0.015 0.000 0.210 125 L C 2.403 179.449 176.870 0.293 0.000 1.076 125 L CA 1.529 56.529 54.840 0.266 0.000 0.749 125 L CB -0.577 41.662 42.059 0.300 0.000 0.893 125 L HN 0.289 nan 8.230 nan 0.000 0.432 126 D N 0.094 120.644 120.400 0.251 0.000 2.092 126 D HA -0.204 4.427 4.640 -0.015 0.000 0.193 126 D C 2.174 178.557 176.300 0.137 0.000 0.994 126 D CA 1.420 55.544 54.000 0.206 0.000 0.828 126 D CB 0.133 41.056 40.800 0.205 0.000 0.963 126 D HN 0.090 nan 8.370 nan 0.000 0.450 127 K N -0.861 119.612 120.400 0.122 0.000 2.103 127 K HA -0.154 4.157 4.320 -0.015 0.000 0.207 127 K C 2.078 178.740 176.600 0.103 0.000 1.048 127 K CA 0.998 57.337 56.287 0.086 0.000 0.930 127 K CB -0.340 32.205 32.500 0.075 0.000 0.716 127 K HN 0.215 nan 8.250 nan 0.000 0.444 128 F N 1.700 121.654 119.950 0.006 0.000 2.102 128 F HA -0.143 4.377 4.527 -0.011 0.000 0.298 128 F C 1.727 177.510 175.800 -0.028 0.000 1.105 128 F CA 1.320 59.310 58.000 -0.016 0.000 1.239 128 F CB -0.255 38.734 39.000 -0.018 0.000 0.991 128 F HN -0.124 nan 8.300 nan 0.000 0.474 129 L N -0.075 121.088 121.223 -0.100 0.000 2.093 129 L HA -0.145 4.186 4.340 -0.015 0.000 0.208 129 L C 2.788 179.550 176.870 -0.179 0.000 1.085 129 L CA 1.008 55.724 54.840 -0.207 0.000 0.755 129 L CB -1.164 40.897 42.059 0.003 0.000 0.904 129 L HN 0.271 nan 8.230 nan 0.000 0.435 130 A N -0.407 122.356 122.820 -0.095 0.000 1.877 130 A HA -0.199 4.112 4.320 -0.015 0.000 0.216 130 A C 2.511 180.001 177.584 -0.157 0.000 1.186 130 A CA 2.141 54.121 52.037 -0.094 0.000 0.620 130 A CB -0.627 18.346 19.000 -0.044 0.000 0.822 130 A HN 0.381 nan 8.150 nan 0.000 0.443 131 S N -0.389 115.209 115.700 -0.170 0.000 2.368 131 S HA -0.129 4.332 4.470 -0.015 0.000 0.225 131 S C 1.865 176.306 174.600 -0.264 0.000 1.030 131 S CA 1.395 59.485 58.200 -0.183 0.000 0.999 131 S CB -0.508 62.614 63.200 -0.130 0.000 0.844 131 S HN 0.334 nan 8.310 nan 0.000 0.459 132 V N 1.723 121.403 119.914 -0.389 0.000 2.343 132 V HA -0.164 3.947 4.120 -0.015 0.000 0.247 132 V C 2.441 178.338 176.094 -0.327 0.000 1.051 132 V CA 1.864 63.923 62.300 -0.402 0.000 1.036 132 V CB -0.870 30.617 31.823 -0.560 0.000 0.654 132 V HN 0.430 nan 8.190 nan 0.000 0.451 133 S N -0.445 115.074 115.700 -0.303 0.000 2.356 133 S HA -0.202 4.259 4.470 -0.015 0.000 0.223 133 S C 2.098 176.395 174.600 -0.505 0.000 1.032 133 S CA 1.941 59.904 58.200 -0.395 0.000 1.005 133 S CB -0.432 62.635 63.200 -0.222 0.000 0.867 133 S HN 0.676 nan 8.310 nan 0.000 0.449 134 T N 2.259 116.609 114.554 -0.341 0.000 2.684 134 T HA -0.090 4.251 4.350 -0.015 0.000 0.267 134 T C 1.953 176.478 174.700 -0.292 0.000 1.036 134 T CA 1.412 63.336 62.100 -0.293 0.000 1.148 134 T CB -0.519 68.232 68.868 -0.194 0.000 0.863 134 T HN 0.175 nan 8.240 nan 0.000 0.436 135 V N 1.594 121.353 119.914 -0.258 0.000 2.287 135 V HA -0.122 3.989 4.120 -0.015 0.000 0.248 135 V C 2.500 178.449 176.094 -0.241 0.000 1.053 135 V CA 1.471 63.646 62.300 -0.208 0.000 1.027 135 V CB -0.656 31.064 31.823 -0.171 0.000 0.646 135 V HN 0.461 nan 8.190 nan 0.000 0.447 136 L N 0.618 121.630 121.223 -0.351 0.000 2.265 136 L HA -0.101 4.230 4.340 -0.015 0.000 0.215 136 L C 2.168 178.787 176.870 -0.417 0.000 1.117 136 L CA 1.977 56.581 54.840 -0.394 0.000 0.782 136 L CB -0.719 41.024 42.059 -0.527 0.000 0.914 136 L HN 0.642 nan 8.230 nan 0.000 0.441 137 T N -5.718 108.487 114.554 -0.581 0.000 3.129 137 T HA 0.049 4.390 4.350 -0.015 0.000 0.267 137 T C 1.616 176.117 174.700 -0.331 0.000 1.018 137 T CA 0.354 62.022 62.100 -0.720 0.000 0.903 137 T CB 0.241 68.433 68.868 -1.127 0.000 1.067 137 T HN 0.265 nan 8.240 nan 0.000 0.549 138 S N 1.854 117.444 115.700 -0.183 0.000 2.428 138 S HA 0.058 4.519 4.470 -0.015 0.000 0.230 138 S C 1.509 176.107 174.600 -0.003 0.000 1.014 138 S CA 0.192 58.335 58.200 -0.095 0.000 0.957 138 S CB -0.430 62.715 63.200 -0.093 0.000 0.784 138 S HN 0.553 nan 8.310 nan 0.000 0.499 139 K N -0.291 120.138 120.400 0.049 0.000 2.437 139 K HA 0.271 4.582 4.320 -0.015 0.000 0.205 139 K C 0.312 176.956 176.600 0.073 0.000 1.026 139 K CA -0.262 56.056 56.287 0.051 0.000 1.153 139 K CB -0.019 32.476 32.500 -0.008 0.000 0.863 139 K HN 0.242 nan 8.250 nan 0.000 0.502 140 Y N 1.901 122.142 120.300 -0.098 0.000 2.224 140 Y HA -0.172 4.375 4.550 -0.006 0.000 0.289 140 Y C 1.050 176.943 175.900 -0.011 0.000 1.146 140 Y CA 0.958 59.014 58.100 -0.072 0.000 1.182 140 Y CB 0.130 38.553 38.460 -0.061 0.000 0.983 140 Y HN 0.141 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 141 R CA 0.000 56.155 56.100 0.092 0.000 0.921 141 R CB 0.000 30.351 30.300 0.085 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535