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 1y7c_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 0.000 176.106 176.094 0.021 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 3.111 124.354 121.223 0.034 0.000 2.360 2 L HA 0.528 4.867 4.340 -0.001 0.000 0.276 2 L C 0.990 177.876 176.870 0.028 0.000 1.121 2 L CA 0.159 55.026 54.840 0.045 0.000 0.845 2 L CB 1.623 43.729 42.059 0.077 0.000 1.143 2 L HN 1.031 nan 8.230 nan 0.000 0.452 3 S N 3.118 118.831 115.700 0.020 0.000 2.669 3 S HA 0.366 4.835 4.470 -0.001 0.000 0.270 3 S C -1.931 172.674 174.600 0.008 0.000 1.225 3 S CA -1.264 56.943 58.200 0.011 0.000 0.991 3 S CB 1.281 64.485 63.200 0.006 0.000 0.987 3 S HN 0.374 nan 8.310 nan 0.000 0.552 4 P HA -0.084 nan 4.420 nan 0.000 0.215 4 P C 1.657 178.955 177.300 -0.003 0.000 1.157 4 P CA 2.063 65.163 63.100 0.000 0.000 0.874 4 P CB -0.335 31.364 31.700 -0.000 0.000 0.790 5 A N 0.067 122.885 122.820 -0.003 0.000 1.873 5 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 5 A C 2.103 179.683 177.584 -0.007 0.000 1.193 5 A CA 2.368 54.401 52.037 -0.006 0.000 0.629 5 A CB -1.618 17.379 19.000 -0.006 0.000 0.826 5 A HN 0.108 nan 8.150 nan 0.000 0.447 6 D N -0.327 120.073 120.400 -0.001 0.000 2.116 6 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 6 D C 1.959 178.249 176.300 -0.016 0.000 0.998 6 D CA 1.747 55.749 54.000 0.003 0.000 0.836 6 D CB -0.310 40.505 40.800 0.025 0.000 0.951 6 D HN 0.519 nan 8.370 nan 0.000 0.449 7 K N -0.090 120.302 120.400 -0.014 0.000 2.063 7 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 7 K C 2.225 178.797 176.600 -0.048 0.000 1.048 7 K CA 1.414 57.680 56.287 -0.036 0.000 0.928 7 K CB -0.233 32.258 32.500 -0.015 0.000 0.713 7 K HN 0.046 nan 8.250 nan 0.000 0.442 8 T N 0.804 115.341 114.554 -0.028 0.000 2.746 8 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 8 T C 1.473 176.159 174.700 -0.024 0.000 1.039 8 T CA 1.561 63.647 62.100 -0.023 0.000 1.142 8 T CB -0.381 68.479 68.868 -0.013 0.000 0.866 8 T HN 0.330 nan 8.240 nan 0.000 0.444 9 N N 0.417 119.103 118.700 -0.024 0.000 2.084 9 N HA -0.093 4.646 4.740 -0.001 0.000 0.190 9 N C 1.859 177.355 175.510 -0.024 0.000 1.030 9 N CA 0.991 54.030 53.050 -0.018 0.000 0.849 9 N CB -0.209 38.268 38.487 -0.016 0.000 1.012 9 N HN 0.119 nan 8.380 nan 0.000 0.423 10 V N 1.716 121.583 119.914 -0.079 0.000 2.358 10 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 10 V C 2.123 178.162 176.094 -0.092 0.000 1.047 10 V CA 1.501 63.703 62.300 -0.164 0.000 1.035 10 V CB -0.369 31.179 31.823 -0.458 0.000 0.658 10 V HN 0.275 nan 8.190 nan 0.000 0.452 11 K N 0.131 120.484 120.400 -0.079 0.000 2.097 11 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 11 K C 2.269 178.894 176.600 0.042 0.000 1.049 11 K CA 1.485 57.761 56.287 -0.017 0.000 0.933 11 K CB -0.340 32.141 32.500 -0.031 0.000 0.717 11 K HN 0.493 nan 8.250 nan 0.000 0.442 12 A N 1.444 124.279 122.820 0.025 0.000 1.872 12 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 12 A C 2.383 180.000 177.584 0.055 0.000 1.187 12 A CA 1.651 53.708 52.037 0.033 0.000 0.614 12 A CB -0.529 18.482 19.000 0.018 0.000 0.826 12 A HN 0.296 nan 8.150 nan 0.000 0.442 13 A N -1.617 121.250 122.820 0.077 0.000 1.873 13 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 13 A C 2.132 179.787 177.584 0.118 0.000 1.186 13 A CA 1.275 53.378 52.037 0.110 0.000 0.616 13 A CB -0.885 18.206 19.000 0.150 0.000 0.823 13 A HN 0.810 nan 8.150 nan 0.000 0.442 14 W N 0.989 122.283 121.300 -0.010 0.000 2.392 14 W HA -0.118 4.541 4.660 -0.001 0.000 0.279 14 W C 2.029 178.549 176.519 0.002 0.000 1.225 14 W CA 1.376 58.719 57.345 -0.003 0.000 1.233 14 W CB -0.419 29.004 29.460 -0.061 0.000 1.122 14 W HN 0.395 nan 8.180 nan 0.000 0.561 15 G N 1.249 110.105 108.800 0.093 0.000 2.476 15 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 15 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 15 G C 1.533 176.412 174.900 -0.036 0.000 1.164 15 G CA 1.057 46.177 45.100 0.034 0.000 0.768 15 G HN 0.082 nan 8.290 nan 0.000 0.560 16 K N 0.496 120.876 120.400 -0.034 0.000 2.217 16 K HA 0.108 4.427 4.320 -0.001 0.000 0.202 16 K C 2.529 179.080 176.600 -0.082 0.000 1.051 16 K CA 0.334 56.602 56.287 -0.031 0.000 0.952 16 K CB -0.842 31.663 32.500 0.008 0.000 0.736 16 K HN 0.304 nan 8.250 nan 0.000 0.453 17 V N 1.131 120.917 119.914 -0.213 0.000 2.252 17 V HA -0.244 3.875 4.120 -0.001 0.000 0.249 17 V C 1.897 177.784 176.094 -0.345 0.000 1.056 17 V CA 2.037 64.113 62.300 -0.374 0.000 1.022 17 V CB -1.378 29.903 31.823 -0.904 0.000 0.641 17 V HN 0.572 nan 8.190 nan 0.000 0.445 18 G N 0.101 108.713 108.800 -0.313 0.000 2.651 18 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.315 18 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.315 18 G C 1.065 175.810 174.900 -0.259 0.000 1.258 18 G CA 0.800 45.780 45.100 -0.200 0.000 1.002 18 G HN 1.309 nan 8.290 nan 0.000 0.551 19 A N -0.849 121.807 122.820 -0.273 0.000 2.239 19 A HA 0.207 4.526 4.320 -0.001 0.000 0.209 19 A C 1.670 178.904 177.584 -0.583 0.000 1.171 19 A CA 1.878 53.693 52.037 -0.369 0.000 0.768 19 A CB -0.432 18.338 19.000 -0.383 0.000 0.790 19 A HN 0.697 nan 8.150 nan 0.000 0.478 20 H N -1.454 117.307 119.070 -0.515 0.000 2.586 20 H HA 0.290 4.845 4.556 -0.002 0.000 0.273 20 H C 2.286 177.038 175.328 -0.960 0.000 0.997 20 H CA 0.586 56.136 56.048 -0.830 0.000 1.177 20 H CB 0.067 29.017 29.762 -1.353 0.000 1.471 20 H HN 0.537 nan 8.280 nan 0.000 0.538 21 A N 1.233 123.703 122.820 -0.583 0.000 1.896 21 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 21 A C 2.719 180.206 177.584 -0.162 0.000 1.206 21 A CA 2.018 53.832 52.037 -0.373 0.000 0.647 21 A CB -1.276 17.637 19.000 -0.144 0.000 0.828 21 A HN 0.464 nan 8.150 nan 0.000 0.455 22 G N -0.063 108.654 108.800 -0.139 0.000 2.514 22 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.217 22 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.217 22 G C 1.496 176.369 174.900 -0.044 0.000 1.198 22 G CA 1.431 46.492 45.100 -0.064 0.000 0.780 22 G HN 0.830 nan 8.290 nan 0.000 0.565 23 E N -0.439 119.710 120.200 -0.084 0.000 2.153 23 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 23 E C 2.084 178.747 176.600 0.105 0.000 0.988 23 E CA 0.817 57.219 56.400 0.003 0.000 0.811 23 E CB -0.520 29.192 29.700 0.021 0.000 0.746 23 E HN 0.752 nan 8.360 nan 0.000 0.466 24 Y N 0.250 120.480 120.300 -0.117 0.000 2.395 24 Y HA 0.052 4.601 4.550 -0.002 0.000 0.293 24 Y C 2.621 178.490 175.900 -0.052 0.000 1.123 24 Y CA 0.018 58.027 58.100 -0.150 0.000 1.227 24 Y CB 0.077 38.385 38.460 -0.253 0.000 1.012 24 Y HN 0.225 nan 8.280 nan 0.000 0.552 25 G N 0.104 108.979 108.800 0.126 0.000 2.403 25 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 25 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 25 G C 1.824 176.752 174.900 0.047 0.000 1.154 25 G CA 0.773 45.930 45.100 0.095 0.000 0.784 25 G HN 0.402 nan 8.290 nan 0.000 0.538 26 A N 0.822 123.670 122.820 0.045 0.000 1.877 26 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 26 A C 2.129 179.722 177.584 0.016 0.000 1.186 26 A CA 1.992 54.050 52.037 0.034 0.000 0.620 26 A CB -0.472 18.546 19.000 0.029 0.000 0.822 26 A HN 0.452 nan 8.150 nan 0.000 0.443 27 E N -0.150 120.072 120.200 0.036 0.000 2.077 27 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 27 E C 2.113 178.709 176.600 -0.006 0.000 0.989 27 E CA 1.006 57.426 56.400 0.032 0.000 0.800 27 E CB -0.246 29.497 29.700 0.071 0.000 0.746 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 0.930 123.744 122.820 -0.010 0.000 1.933 28 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 28 A C 2.171 179.682 177.584 -0.121 0.000 1.175 28 A CA 0.985 52.997 52.037 -0.041 0.000 0.628 28 A CB -0.539 18.458 19.000 -0.005 0.000 0.814 28 A HN 0.290 nan 8.150 nan 0.000 0.444 29 L N -1.101 120.017 121.223 -0.176 0.000 2.005 29 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 29 L C 2.656 179.156 176.870 -0.618 0.000 1.072 29 L CA 1.838 56.398 54.840 -0.466 0.000 0.744 29 L CB -0.540 41.314 42.059 -0.342 0.000 0.895 29 L HN 0.518 nan 8.230 nan 0.000 0.433 30 E N 0.191 120.258 120.200 -0.221 0.000 2.085 30 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 30 E C 2.371 178.972 176.600 0.000 0.000 0.994 30 E CA 1.214 57.613 56.400 -0.002 0.000 0.801 30 E CB 0.105 29.855 29.700 0.084 0.000 0.743 30 E HN 0.314 nan 8.360 nan 0.000 0.453 31 R N -0.131 120.347 120.500 -0.036 0.000 2.105 31 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 31 R C 2.492 178.806 176.300 0.022 0.000 1.135 31 R CA 1.586 57.683 56.100 -0.005 0.000 0.967 31 R CB -0.316 29.975 30.300 -0.015 0.000 0.861 31 R HN 0.343 nan 8.270 nan 0.000 0.442 32 M N 0.014 119.591 119.600 -0.038 0.000 2.254 32 M HA -0.110 4.369 4.480 -0.001 0.000 0.265 32 M C 1.219 177.613 176.300 0.158 0.000 1.066 32 M CA 1.572 56.924 55.300 0.086 0.000 1.123 32 M CB 0.081 32.624 32.600 -0.095 0.000 1.388 32 M HN 0.007 nan 8.290 nan 0.000 0.425 33 F N 0.696 120.713 119.950 0.113 0.000 2.146 33 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 33 F C 2.116 177.952 175.800 0.061 0.000 1.096 33 F CA 1.106 59.154 58.000 0.081 0.000 1.275 33 F CB -1.183 37.834 39.000 0.029 0.000 1.008 33 F HN 0.111 nan 8.300 nan 0.000 0.480 34 L N -1.061 120.279 121.223 0.195 0.000 2.109 34 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 34 L C 2.235 179.090 176.870 -0.025 0.000 1.086 34 L CA 1.395 56.283 54.840 0.079 0.000 0.760 34 L CB -0.770 41.321 42.059 0.052 0.000 0.910 34 L HN 0.082 nan 8.230 nan 0.000 0.437 35 S N -0.916 114.706 115.700 -0.129 0.000 2.458 35 S HA 0.096 4.565 4.470 -0.001 0.000 0.223 35 S C 0.300 174.503 174.600 -0.661 0.000 1.019 35 S CA 0.427 58.336 58.200 -0.485 0.000 0.937 35 S CB 0.120 62.844 63.200 -0.792 0.000 0.788 35 S HN 0.219 nan 8.310 nan 0.000 0.511 36 F N 0.614 120.623 119.950 0.098 0.000 2.809 36 F HA 0.417 4.943 4.527 -0.001 0.000 0.369 36 F C -2.533 173.355 175.800 0.146 0.000 1.225 36 F CA -2.244 55.818 58.000 0.103 0.000 1.201 36 F CB 1.060 40.115 39.000 0.092 0.000 1.527 36 F HN -0.114 nan 8.300 nan 0.000 0.565 37 P HA -0.180 nan 4.420 nan 0.000 0.219 37 P C 1.889 179.308 177.300 0.198 0.000 1.146 37 P CA 1.753 64.971 63.100 0.197 0.000 0.808 37 P CB -0.005 31.764 31.700 0.114 0.000 0.779 38 T N -3.673 111.003 114.554 0.204 0.000 2.929 38 T HA -0.161 4.188 4.350 -0.001 0.000 0.271 38 T C 1.703 176.537 174.700 0.224 0.000 1.085 38 T CA 1.893 64.093 62.100 0.166 0.000 1.125 38 T CB -1.750 67.207 68.868 0.148 0.000 0.874 38 T HN 0.224 nan 8.240 nan 0.000 0.494 39 T N -0.297 114.456 114.554 0.331 0.000 2.962 39 T HA 0.051 4.400 4.350 -0.001 0.000 0.270 39 T C 1.841 176.884 174.700 0.572 0.000 1.088 39 T CA 0.670 63.053 62.100 0.471 0.000 1.127 39 T CB -0.439 68.678 68.868 0.415 0.000 0.883 39 T HN 0.423 nan 8.240 nan 0.000 0.493 40 K N 1.210 121.835 120.400 0.374 0.000 2.283 40 K HA -0.047 4.272 4.320 -0.001 0.000 0.202 40 K C 2.595 179.256 176.600 0.101 0.000 1.048 40 K CA 1.493 57.876 56.287 0.160 0.000 0.948 40 K CB -0.410 32.087 32.500 -0.006 0.000 0.742 40 K HN 0.692 nan 8.250 nan 0.000 0.458 41 T N -1.829 112.740 114.554 0.025 0.000 3.025 41 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 41 T C 1.401 175.916 174.700 -0.309 0.000 1.126 41 T CA 0.896 62.891 62.100 -0.174 0.000 1.105 41 T CB -0.299 68.410 68.868 -0.264 0.000 0.884 41 T HN 0.184 nan 8.240 nan 0.000 0.522 42 Y N -0.180 120.107 120.300 -0.022 0.000 2.466 42 Y HA 0.438 4.987 4.550 -0.001 0.000 0.272 42 Y C 0.413 175.990 175.900 -0.539 0.000 1.169 42 Y CA -0.870 57.058 58.100 -0.287 0.000 1.285 42 Y CB 0.159 38.363 38.460 -0.427 0.000 1.078 42 Y HN 0.256 nan 8.280 nan 0.000 0.523 43 F N 0.107 120.029 119.950 -0.047 0.000 2.688 43 F HA 0.334 4.860 4.527 -0.002 0.000 0.376 43 F C -1.797 173.946 175.800 -0.094 0.000 1.428 43 F CA -2.101 55.739 58.000 -0.265 0.000 1.156 43 F CB 0.624 39.199 39.000 -0.709 0.000 1.141 43 F HN -0.127 nan 8.300 nan 0.000 0.521 44 P HA -0.208 nan 4.420 nan 0.000 0.220 44 P C 1.237 178.668 177.300 0.218 0.000 1.148 44 P CA 1.702 64.890 63.100 0.146 0.000 0.803 44 P CB -0.128 31.617 31.700 0.076 0.000 0.782 45 H N -2.976 116.168 119.070 0.122 0.000 2.548 45 H HA 0.173 4.728 4.556 -0.002 0.000 0.265 45 H C 0.287 175.813 175.328 0.331 0.000 0.969 45 H CA -0.506 55.656 56.048 0.191 0.000 1.155 45 H CB -0.935 28.939 29.762 0.187 0.000 1.394 45 H HN 0.020 nan 8.280 nan 0.000 0.570 46 F N 2.158 121.972 119.950 -0.228 0.000 2.399 46 F HA 0.231 4.757 4.527 -0.001 0.000 0.328 46 F C 0.400 176.125 175.800 -0.124 0.000 1.084 46 F CA -1.708 56.161 58.000 -0.218 0.000 1.053 46 F CB 1.259 40.108 39.000 -0.251 0.000 1.209 46 F HN -0.004 nan 8.300 nan 0.000 0.502 47 D N 2.717 123.120 120.400 0.005 0.000 2.339 47 D HA 0.193 4.832 4.640 -0.001 0.000 0.241 47 D C 0.196 176.496 176.300 0.001 0.000 1.183 47 D CA 0.096 54.088 54.000 -0.012 0.000 0.859 47 D CB 0.447 41.219 40.800 -0.046 0.000 1.067 47 D HN 0.476 nan 8.370 nan 0.000 0.484 48 L N 2.720 123.932 121.223 -0.018 0.000 2.653 48 L HA 0.119 4.458 4.340 -0.001 0.000 0.231 48 L C 0.908 177.787 176.870 0.016 0.000 1.153 48 L CA -0.343 54.465 54.840 -0.053 0.000 0.933 48 L CB -0.539 41.372 42.059 -0.247 0.000 1.175 48 L HN 0.328 nan 8.230 nan 0.000 0.473 49 S N -1.864 113.851 115.700 0.026 0.000 2.579 49 S HA 0.025 4.494 4.470 -0.001 0.000 0.275 49 S C 0.049 174.704 174.600 0.092 0.000 1.345 49 S CA -0.497 57.740 58.200 0.062 0.000 1.031 49 S CB 0.506 63.733 63.200 0.046 0.000 0.892 49 S HN 0.337 nan 8.310 nan 0.000 0.529 50 H N 1.039 120.130 119.070 0.035 0.000 3.145 50 H HA 0.368 4.923 4.556 -0.002 0.000 0.288 50 H C 1.532 176.878 175.328 0.031 0.000 0.969 50 H CA 1.584 57.656 56.048 0.040 0.000 1.444 50 H CB -0.527 29.254 29.762 0.033 0.000 1.500 50 H HN 1.204 nan 8.280 nan 0.000 0.552 51 G N 3.290 111.922 108.800 -0.280 0.000 2.131 51 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.223 51 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.223 51 G C 0.368 175.224 174.900 -0.073 0.000 0.990 51 G CA 0.233 45.225 45.100 -0.180 0.000 0.671 51 G HN 0.855 nan 8.290 nan 0.000 0.521 52 S N 0.019 115.689 115.700 -0.051 0.000 2.549 52 S HA 0.545 5.014 4.470 -0.001 0.000 0.286 52 S C 1.815 176.380 174.600 -0.058 0.000 1.314 52 S CA 0.799 58.973 58.200 -0.042 0.000 1.062 52 S CB 0.930 64.114 63.200 -0.027 0.000 0.865 52 S HN 1.607 nan 8.310 nan 0.000 0.498 53 A N 4.268 127.045 122.820 -0.072 0.000 2.014 53 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 53 A C 2.091 179.610 177.584 -0.108 0.000 1.163 53 A CA 1.129 53.124 52.037 -0.071 0.000 0.652 53 A CB -0.527 18.436 19.000 -0.062 0.000 0.808 53 A HN 0.930 nan 8.150 nan 0.000 0.449 54 Q N -0.483 119.198 119.800 -0.199 0.000 2.084 54 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 54 Q C 2.040 177.883 176.000 -0.261 0.000 0.978 54 Q CA 1.817 57.364 55.803 -0.427 0.000 0.844 54 Q CB -0.195 28.050 28.738 -0.822 0.000 0.898 54 Q HN 0.499 nan 8.270 nan 0.000 0.426 55 V N 0.931 120.807 119.914 -0.063 0.000 2.358 55 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 55 V C 2.158 178.327 176.094 0.126 0.000 1.047 55 V CA 1.389 63.787 62.300 0.164 0.000 1.035 55 V CB -0.441 31.490 31.823 0.180 0.000 0.658 55 V HN 0.240 nan 8.190 nan 0.000 0.452 56 K N 0.821 121.243 120.400 0.037 0.000 2.009 56 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 56 K C 2.285 178.908 176.600 0.040 0.000 1.049 56 K CA 1.798 58.097 56.287 0.020 0.000 0.929 56 K CB -1.166 31.326 32.500 -0.014 0.000 0.714 56 K HN 0.529 nan 8.250 nan 0.000 0.440 57 G N 0.083 108.904 108.800 0.036 0.000 2.422 57 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 57 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 57 G C 1.550 176.528 174.900 0.131 0.000 1.146 57 G CA 1.288 46.422 45.100 0.057 0.000 0.769 57 G HN 0.413 nan 8.290 nan 0.000 0.547 58 H N 0.461 119.603 119.070 0.119 0.000 2.372 58 H HA 0.086 4.641 4.556 -0.002 0.000 0.301 58 H C 2.704 178.132 175.328 0.167 0.000 1.065 58 H CA 1.655 57.839 56.048 0.226 0.000 1.364 58 H CB -0.470 29.564 29.762 0.452 0.000 1.406 58 H HN 0.212 nan 8.280 nan 0.000 0.521 59 G N 0.551 109.388 108.800 0.063 0.000 2.432 59 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.219 59 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.219 59 G C 1.710 176.604 174.900 -0.010 0.000 1.135 59 G CA 0.642 45.742 45.100 -0.000 0.000 0.767 59 G HN 0.359 nan 8.290 nan 0.000 0.550 60 K N 0.680 121.084 120.400 0.006 0.000 2.057 60 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 60 K C 2.494 179.102 176.600 0.014 0.000 1.049 60 K CA 1.180 57.475 56.287 0.014 0.000 0.931 60 K CB -0.176 32.333 32.500 0.013 0.000 0.714 60 K HN 0.238 nan 8.250 nan 0.000 0.440 61 K N 0.259 120.650 120.400 -0.014 0.000 2.057 61 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 61 K C 2.093 178.675 176.600 -0.029 0.000 1.049 61 K CA 1.369 57.650 56.287 -0.011 0.000 0.931 61 K CB -0.136 32.368 32.500 0.007 0.000 0.714 61 K HN -0.012 nan 8.250 nan 0.000 0.440 62 V N 1.583 121.432 119.914 -0.109 0.000 2.358 62 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 62 V C 2.446 178.572 176.094 0.053 0.000 1.047 62 V CA 1.964 64.238 62.300 -0.043 0.000 1.035 62 V CB -0.697 31.077 31.823 -0.081 0.000 0.658 62 V HN 0.351 nan 8.190 nan 0.000 0.452 63 A N 0.061 122.942 122.820 0.102 0.000 1.883 63 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 63 A C 1.980 179.699 177.584 0.226 0.000 1.186 63 A CA 2.127 54.314 52.037 0.250 0.000 0.624 63 A CB -0.752 18.379 19.000 0.217 0.000 0.822 63 A HN 0.519 nan 8.150 nan 0.000 0.444 64 D N -0.021 120.460 120.400 0.135 0.000 2.190 64 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 64 D C 2.098 178.447 176.300 0.081 0.000 0.992 64 D CA 1.554 55.621 54.000 0.111 0.000 0.854 64 D CB -0.316 40.531 40.800 0.078 0.000 0.936 64 D HN 0.460 nan 8.370 nan 0.000 0.462 65 A N 0.081 122.934 122.820 0.055 0.000 1.970 65 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 65 A C 2.322 179.890 177.584 -0.027 0.000 1.170 65 A CA 0.461 52.514 52.037 0.027 0.000 0.645 65 A CB -0.469 18.551 19.000 0.034 0.000 0.816 65 A HN 0.181 nan 8.150 nan 0.000 0.447 66 L N -0.669 120.511 121.223 -0.073 0.000 2.056 66 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 66 L C 2.740 179.375 176.870 -0.392 0.000 1.078 66 L CA 1.802 56.484 54.840 -0.264 0.000 0.749 66 L CB -1.035 40.785 42.059 -0.398 0.000 0.901 66 L HN 0.326 nan 8.230 nan 0.000 0.433 67 T N -0.587 113.824 114.554 -0.238 0.000 2.759 67 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 67 T C 1.656 176.335 174.700 -0.034 0.000 1.042 67 T CA 1.918 63.973 62.100 -0.076 0.000 1.140 67 T CB -0.332 68.715 68.868 0.298 0.000 0.864 67 T HN 0.299 nan 8.240 nan 0.000 0.455 68 N N 0.897 119.609 118.700 0.019 0.000 2.270 68 N HA 0.054 4.793 4.740 -0.001 0.000 0.181 68 N C 1.817 177.394 175.510 0.112 0.000 1.016 68 N CA 1.026 54.132 53.050 0.094 0.000 0.870 68 N CB -0.270 38.282 38.487 0.109 0.000 0.979 68 N HN 0.342 nan 8.380 nan 0.000 0.431 69 A N -0.340 122.507 122.820 0.045 0.000 2.014 69 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 69 A C 2.206 179.863 177.584 0.123 0.000 1.163 69 A CA 1.001 53.097 52.037 0.098 0.000 0.652 69 A CB -0.509 18.516 19.000 0.042 0.000 0.808 69 A HN 0.169 nan 8.150 nan 0.000 0.449 70 V N -0.107 119.804 119.914 -0.006 0.000 2.358 70 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 70 V C 2.993 179.036 176.094 -0.086 0.000 1.047 70 V CA 1.738 63.961 62.300 -0.129 0.000 1.035 70 V CB -1.191 30.430 31.823 -0.337 0.000 0.658 70 V HN 0.566 nan 8.190 nan 0.000 0.452 71 A N -1.396 121.368 122.820 -0.093 0.000 2.076 71 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 71 A C 1.657 178.991 177.584 -0.417 0.000 1.160 71 A CA 1.485 53.391 52.037 -0.218 0.000 0.653 71 A CB -0.483 18.392 19.000 -0.209 0.000 0.801 71 A HN 0.717 nan 8.150 nan 0.000 0.455 72 H N -1.803 117.272 119.070 0.008 0.000 2.549 72 H HA 0.179 4.734 4.556 -0.002 0.000 0.253 72 H C 1.347 176.689 175.328 0.024 0.000 1.170 72 H CA 0.133 56.189 56.048 0.014 0.000 0.943 72 H CB 0.230 29.999 29.762 0.011 0.000 1.849 72 H HN 0.199 nan 8.280 nan 0.000 0.603 73 V N 0.831 120.794 119.914 0.082 0.000 2.511 73 V HA -0.249 3.870 4.120 -0.001 0.000 0.257 73 V C 1.274 177.416 176.094 0.080 0.000 1.088 73 V CA 2.214 64.567 62.300 0.089 0.000 1.098 73 V CB 0.053 31.896 31.823 0.034 0.000 0.674 73 V HN 0.466 nan 8.190 nan 0.000 0.470 74 D N -1.031 119.411 120.400 0.070 0.000 2.339 74 D HA 0.059 4.698 4.640 -0.001 0.000 0.217 74 D C 0.340 176.677 176.300 0.061 0.000 1.050 74 D CA 0.584 54.618 54.000 0.056 0.000 0.856 74 D CB 0.431 41.255 40.800 0.041 0.000 0.922 74 D HN 0.576 nan 8.370 nan 0.000 0.518 75 D N 0.066 120.517 120.400 0.084 0.000 3.256 75 D HA 0.122 4.761 4.640 -0.001 0.000 0.332 75 D C 1.286 177.606 176.300 0.033 0.000 1.327 75 D CA -0.107 53.922 54.000 0.049 0.000 0.735 75 D CB 0.120 40.949 40.800 0.049 0.000 1.280 75 D HN -0.213 nan 8.370 nan 0.000 0.572 76 M N 0.060 119.682 119.600 0.036 0.000 2.117 76 M HA 0.009 4.488 4.480 -0.001 0.000 0.262 76 M C -0.837 175.449 176.300 -0.024 0.000 1.065 76 M CA 1.561 56.870 55.300 0.014 0.000 1.114 76 M CB -0.970 31.636 32.600 0.010 0.000 1.361 76 M HN 0.153 nan 8.290 nan 0.000 0.408 77 P HA -0.118 nan 4.420 nan 0.000 0.216 77 P C 0.723 178.002 177.300 -0.035 0.000 1.150 77 P CA 1.248 64.326 63.100 -0.036 0.000 0.837 77 P CB -0.212 31.470 31.700 -0.031 0.000 0.786 78 N N -0.672 118.005 118.700 -0.037 0.000 2.251 78 N HA 0.001 4.741 4.740 -0.001 0.000 0.181 78 N C 1.729 177.192 175.510 -0.079 0.000 1.019 78 N CA 1.191 54.211 53.050 -0.050 0.000 0.862 78 N CB -0.727 37.731 38.487 -0.047 0.000 0.992 78 N HN 0.042 nan 8.380 nan 0.000 0.429 79 A N 0.998 123.755 122.820 -0.105 0.000 2.015 79 A HA 0.038 4.357 4.320 -0.001 0.000 0.219 79 A C 1.967 179.513 177.584 -0.065 0.000 1.163 79 A CA 0.844 52.793 52.037 -0.147 0.000 0.646 79 A CB -0.333 18.558 19.000 -0.182 0.000 0.806 79 A HN 0.193 nan 8.150 nan 0.000 0.448 80 L N -1.424 119.774 121.223 -0.042 0.000 2.693 80 L HA 0.104 4.443 4.340 -0.001 0.000 0.235 80 L C 2.199 179.062 176.870 -0.012 0.000 1.127 80 L CA 0.137 54.963 54.840 -0.024 0.000 0.914 80 L CB -0.002 42.031 42.059 -0.043 0.000 1.193 80 L HN 0.292 nan 8.230 nan 0.000 0.502 81 S N 1.140 116.831 115.700 -0.016 0.000 2.390 81 S HA -0.362 4.107 4.470 -0.001 0.000 0.234 81 S C 2.192 176.806 174.600 0.022 0.000 1.063 81 S CA 2.218 60.416 58.200 -0.002 0.000 1.108 81 S CB -0.051 63.146 63.200 -0.005 0.000 0.975 81 S HN 0.585 nan 8.310 nan 0.000 0.442 82 A N 0.072 122.909 122.820 0.028 0.000 1.933 82 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 82 A C 2.069 179.700 177.584 0.078 0.000 1.175 82 A CA 1.468 53.533 52.037 0.048 0.000 0.628 82 A CB -0.543 18.480 19.000 0.039 0.000 0.814 82 A HN 0.471 nan 8.150 nan 0.000 0.444 83 L N -0.851 120.428 121.223 0.093 0.000 2.240 83 L HA 0.039 4.378 4.340 -0.001 0.000 0.211 83 L C 2.623 179.641 176.870 0.247 0.000 1.106 83 L CA 1.901 56.852 54.840 0.185 0.000 0.793 83 L CB -0.453 41.694 42.059 0.146 0.000 0.927 83 L HN 0.355 nan 8.230 nan 0.000 0.446 84 S N -1.040 114.724 115.700 0.107 0.000 2.383 84 S HA -0.157 4.312 4.470 -0.001 0.000 0.227 84 S C 1.664 176.286 174.600 0.037 0.000 1.026 84 S CA 1.372 59.608 58.200 0.059 0.000 0.981 84 S CB -0.195 63.005 63.200 -0.001 0.000 0.818 84 S HN 0.491 nan 8.310 nan 0.000 0.472 85 D N 0.959 121.379 120.400 0.034 0.000 2.103 85 D HA -0.042 4.597 4.640 -0.001 0.000 0.199 85 D C 1.991 178.283 176.300 -0.014 0.000 0.978 85 D CA 0.838 54.843 54.000 0.009 0.000 0.829 85 D CB -0.471 40.407 40.800 0.130 0.000 0.981 85 D HN 0.351 nan 8.370 nan 0.000 0.464 86 L N 0.721 121.973 121.223 0.048 0.000 1.989 86 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 86 L C 2.221 179.038 176.870 -0.089 0.000 1.071 86 L CA 1.909 56.745 54.840 -0.005 0.000 0.749 86 L CB -0.411 41.646 42.059 -0.003 0.000 0.890 86 L HN 0.034 nan 8.230 nan 0.000 0.431 87 H N -0.757 118.310 119.070 -0.006 0.000 2.353 87 H HA -0.036 4.519 4.556 -0.001 0.000 0.300 87 H C 2.160 177.366 175.328 -0.203 0.000 1.090 87 H CA 1.577 57.647 56.048 0.037 0.000 1.327 87 H CB -0.342 29.568 29.762 0.247 0.000 1.383 87 H HN 0.532 nan 8.280 nan 0.000 0.508 88 A N -0.186 122.447 122.820 -0.312 0.000 1.968 88 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 88 A C 1.485 178.647 177.584 -0.703 0.000 1.169 88 A CA 1.700 53.222 52.037 -0.858 0.000 0.638 88 A CB -0.353 18.199 19.000 -0.748 0.000 0.812 88 A HN 0.578 nan 8.150 nan 0.000 0.446 89 H N -2.384 116.571 119.070 -0.192 0.000 2.615 89 H HA 0.213 4.768 4.556 -0.002 0.000 0.275 89 H C 1.982 177.242 175.328 -0.113 0.000 0.981 89 H CA 0.907 56.875 56.048 -0.134 0.000 1.252 89 H CB 0.492 30.207 29.762 -0.079 0.000 1.447 89 H HN 0.399 nan 8.280 nan 0.000 0.498 90 K N 0.962 121.347 120.400 -0.024 0.000 2.267 90 K HA 0.090 4.409 4.320 -0.001 0.000 0.213 90 K C 1.718 178.269 176.600 -0.081 0.000 1.060 90 K CA 0.219 56.480 56.287 -0.044 0.000 0.935 90 K CB 0.204 32.679 32.500 -0.042 0.000 1.096 90 K HN 0.077 nan 8.250 nan 0.000 0.468 91 L N 1.071 122.220 121.223 -0.123 0.000 2.017 91 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 91 L C 0.612 177.456 176.870 -0.043 0.000 1.073 91 L CA 1.035 55.804 54.840 -0.118 0.000 0.745 91 L CB -0.554 41.365 42.059 -0.232 0.000 0.894 91 L HN 0.290 nan 8.230 nan 0.000 0.432 92 R N -0.316 120.135 120.500 -0.080 0.000 3.251 92 R HA -0.139 4.200 4.340 -0.001 0.000 0.249 92 R C -0.676 175.714 176.300 0.151 0.000 0.949 92 R CA -0.178 55.875 56.100 -0.078 0.000 0.645 92 R CB -1.977 28.264 30.300 -0.097 0.000 1.065 92 R HN 0.092 nan 8.270 nan 0.000 0.452 93 V N 1.160 121.177 119.914 0.173 0.000 2.572 93 V HA -0.021 4.098 4.120 -0.001 0.000 0.291 93 V C 1.244 177.501 176.094 0.271 0.000 1.039 93 V CA -0.058 62.181 62.300 -0.101 0.000 1.055 93 V CB 1.107 32.732 31.823 -0.329 0.000 0.969 93 V HN 0.276 nan 8.190 nan 0.000 0.482 94 D N 6.617 127.151 120.400 0.223 0.000 2.455 94 D HA 0.042 4.681 4.640 -0.001 0.000 0.241 94 D C -1.541 174.881 176.300 0.204 0.000 1.138 94 D CA -1.219 52.935 54.000 0.256 0.000 0.877 94 D CB 1.903 42.843 40.800 0.233 0.000 1.187 94 D HN 0.258 nan 8.370 nan 0.000 0.451 95 P HA -0.171 nan 4.420 nan 0.000 0.217 95 P C 1.510 178.897 177.300 0.145 0.000 1.148 95 P CA 0.944 64.060 63.100 0.027 0.000 0.828 95 P CB -0.017 31.564 31.700 -0.198 0.000 0.783 96 V N -2.534 117.427 119.914 0.079 0.000 2.759 96 V HA -0.193 3.926 4.120 -0.001 0.000 0.256 96 V C 1.470 177.569 176.094 0.008 0.000 1.080 96 V CA 1.977 64.298 62.300 0.034 0.000 1.101 96 V CB -1.877 29.954 31.823 0.013 0.000 0.698 96 V HN 0.009 nan 8.190 nan 0.000 0.477 97 N N 0.283 118.984 118.700 0.002 0.000 2.459 97 N HA 0.089 4.828 4.740 -0.001 0.000 0.181 97 N C 1.311 176.677 175.510 -0.239 0.000 1.046 97 N CA 1.312 54.279 53.050 -0.138 0.000 0.904 97 N CB -0.462 37.913 38.487 -0.187 0.000 0.964 97 N HN 0.578 nan 8.380 nan 0.000 0.444 98 F N 1.482 121.355 119.950 -0.128 0.000 2.146 98 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 98 F C 2.289 178.022 175.800 -0.111 0.000 1.096 98 F CA 0.972 58.894 58.000 -0.130 0.000 1.275 98 F CB -0.190 38.709 39.000 -0.168 0.000 1.008 98 F HN 0.066 nan 8.300 nan 0.000 0.480 99 K N 0.838 121.267 120.400 0.048 0.000 2.147 99 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 99 K C 1.708 178.259 176.600 -0.082 0.000 1.049 99 K CA 1.605 57.883 56.287 -0.014 0.000 0.936 99 K CB -0.599 31.884 32.500 -0.029 0.000 0.722 99 K HN 0.313 nan 8.250 nan 0.000 0.446 100 L N 0.328 121.432 121.223 -0.199 0.000 2.072 100 L HA -0.070 4.269 4.340 -0.001 0.000 0.205 100 L C 2.512 179.299 176.870 -0.137 0.000 1.079 100 L CA 0.457 55.067 54.840 -0.383 0.000 0.752 100 L CB -0.442 41.251 42.059 -0.610 0.000 0.906 100 L HN 0.227 nan 8.230 nan 0.000 0.436 101 L N -0.707 120.452 121.223 -0.106 0.000 2.044 101 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 101 L C 2.604 179.480 176.870 0.009 0.000 1.075 101 L CA 1.564 56.370 54.840 -0.057 0.000 0.747 101 L CB -0.434 41.557 42.059 -0.113 0.000 0.903 101 L HN 0.032 nan 8.230 nan 0.000 0.435 102 S N -0.847 114.869 115.700 0.026 0.000 2.368 102 S HA -0.361 4.108 4.470 -0.001 0.000 0.226 102 S C 1.958 176.621 174.600 0.104 0.000 1.044 102 S CA 1.850 60.093 58.200 0.071 0.000 1.062 102 S CB -0.774 62.469 63.200 0.072 0.000 0.931 102 S HN 0.787 nan 8.310 nan 0.000 0.440 103 H N 0.481 119.571 119.070 0.034 0.000 2.319 103 H HA -0.115 4.440 4.556 -0.002 0.000 0.297 103 H C 2.057 177.430 175.328 0.076 0.000 1.097 103 H CA 2.016 58.106 56.048 0.070 0.000 1.285 103 H CB -0.694 29.111 29.762 0.072 0.000 1.368 103 H HN 0.420 nan 8.280 nan 0.000 0.495 104 C N 0.141 119.441 119.300 0.000 0.000 2.437 104 C HA 0.008 4.468 4.460 -0.001 0.000 0.283 104 C C 2.659 177.596 174.990 -0.088 0.000 1.424 104 C CA 0.230 59.205 59.018 -0.072 0.000 1.782 104 C CB -1.166 26.605 27.740 0.053 0.000 1.833 104 C HN 0.535 nan 8.230 nan 0.000 0.532 105 L N 0.398 121.601 121.223 -0.032 0.000 2.095 105 L HA 0.067 4.407 4.340 -0.001 0.000 0.204 105 L C 2.307 179.165 176.870 -0.021 0.000 1.080 105 L CA 1.649 56.502 54.840 0.023 0.000 0.759 105 L CB -0.848 41.270 42.059 0.098 0.000 0.914 105 L HN 0.280 nan 8.230 nan 0.000 0.439 106 L N -1.956 119.241 121.223 -0.043 0.000 2.141 106 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 106 L C 2.375 179.021 176.870 -0.374 0.000 1.094 106 L CA 0.587 55.362 54.840 -0.108 0.000 0.763 106 L CB -0.508 41.568 42.059 0.028 0.000 0.908 106 L HN 0.071 nan 8.230 nan 0.000 0.437 107 V N -0.501 119.205 119.914 -0.347 0.000 2.358 107 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 107 V C 2.542 178.434 176.094 -0.335 0.000 1.047 107 V CA 2.225 64.308 62.300 -0.363 0.000 1.035 107 V CB -0.546 31.089 31.823 -0.314 0.000 0.658 107 V HN 0.483 nan 8.190 nan 0.000 0.452 108 T N 0.572 114.977 114.554 -0.247 0.000 2.708 108 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 108 T C 1.896 176.426 174.700 -0.282 0.000 1.037 108 T CA 1.553 63.535 62.100 -0.198 0.000 1.146 108 T CB -0.297 68.505 68.868 -0.110 0.000 0.865 108 T HN 0.287 nan 8.240 nan 0.000 0.435 109 L N 0.786 121.810 121.223 -0.331 0.000 2.056 109 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 109 L C 3.138 179.680 176.870 -0.546 0.000 1.078 109 L CA 1.172 55.800 54.840 -0.353 0.000 0.749 109 L CB -0.806 41.150 42.059 -0.172 0.000 0.901 109 L HN 0.253 nan 8.230 nan 0.000 0.433 110 A N 0.339 122.577 122.820 -0.970 0.000 1.892 110 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 110 A C 2.442 179.734 177.584 -0.486 0.000 1.188 110 A CA 2.002 53.390 52.037 -1.081 0.000 0.631 110 A CB -0.779 17.571 19.000 -1.083 0.000 0.822 110 A HN 0.420 nan 8.150 nan 0.000 0.447 111 A N -2.458 120.107 122.820 -0.426 0.000 2.172 111 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 111 A C 1.803 179.096 177.584 -0.485 0.000 1.154 111 A CA 1.359 53.159 52.037 -0.395 0.000 0.701 111 A CB -0.560 18.195 19.000 -0.408 0.000 0.789 111 A HN 0.715 nan 8.150 nan 0.000 0.465 112 H N -1.853 116.985 119.070 -0.386 0.000 3.058 112 H HA 0.309 4.864 4.556 -0.002 0.000 0.258 112 H C -0.274 174.923 175.328 -0.219 0.000 1.015 112 H CA 0.222 56.047 56.048 -0.372 0.000 1.210 112 H CB 0.567 29.886 29.762 -0.738 0.000 1.481 112 H HN 0.343 nan 8.280 nan 0.000 0.492 113 L N 2.823 124.008 121.223 -0.063 0.000 2.732 113 L HA 0.245 4.584 4.340 -0.001 0.000 0.246 113 L C -1.856 175.044 176.870 0.049 0.000 1.407 113 L CA -1.354 53.493 54.840 0.013 0.000 0.861 113 L CB 1.327 43.424 42.059 0.063 0.000 1.161 113 L HN -0.097 nan 8.230 nan 0.000 0.510 114 P HA -0.219 nan 4.420 nan 0.000 0.215 114 P C 1.496 178.840 177.300 0.073 0.000 1.153 114 P CA 1.659 64.781 63.100 0.037 0.000 0.853 114 P CB 0.514 32.210 31.700 -0.007 0.000 0.788 115 A N 0.648 123.498 122.820 0.050 0.000 1.930 115 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 115 A C 2.075 179.695 177.584 0.061 0.000 1.175 115 A CA 1.431 53.496 52.037 0.046 0.000 0.627 115 A CB -0.732 18.286 19.000 0.029 0.000 0.815 115 A HN 0.196 nan 8.150 nan 0.000 0.443 116 E N -1.157 119.094 120.200 0.086 0.000 2.276 116 E HA 0.018 4.367 4.350 -0.001 0.000 0.193 116 E C 0.242 176.916 176.600 0.124 0.000 0.983 116 E CA -0.092 56.362 56.400 0.090 0.000 0.861 116 E CB -0.520 29.235 29.700 0.092 0.000 0.817 116 E HN 0.500 nan 8.360 nan 0.000 0.485 117 F N 4.473 124.424 119.950 0.003 0.000 2.591 117 F HA 0.006 4.532 4.527 -0.001 0.000 0.378 117 F C 0.657 176.477 175.800 0.033 0.000 1.181 117 F CA -0.136 57.867 58.000 0.005 0.000 1.340 117 F CB -0.601 38.376 39.000 -0.039 0.000 1.749 117 F HN -0.200 nan 8.300 nan 0.000 0.662 118 T N 0.481 114.945 114.554 -0.151 0.000 2.849 118 T HA 0.285 4.634 4.350 -0.001 0.000 0.284 118 T C -1.550 173.029 174.700 -0.201 0.000 1.004 118 T CA -1.730 60.300 62.100 -0.116 0.000 1.021 118 T CB 1.528 70.364 68.868 -0.054 0.000 1.013 118 T HN 0.060 nan 8.240 nan 0.000 0.527 119 P HA -0.054 nan 4.420 nan 0.000 0.215 119 P C 1.643 178.870 177.300 -0.122 0.000 1.157 119 P CA 1.722 64.762 63.100 -0.101 0.000 0.874 119 P CB -0.305 31.358 31.700 -0.061 0.000 0.790 120 A N -0.899 121.865 122.820 -0.093 0.000 1.898 120 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 120 A C 2.358 179.895 177.584 -0.077 0.000 1.181 120 A CA 1.659 53.652 52.037 -0.072 0.000 0.620 120 A CB -1.610 17.361 19.000 -0.048 0.000 0.819 120 A HN 0.032 nan 8.150 nan 0.000 0.442 121 V N -0.611 119.238 119.914 -0.108 0.000 2.379 121 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 121 V C 2.414 178.415 176.094 -0.156 0.000 1.044 121 V CA 2.204 64.437 62.300 -0.111 0.000 1.036 121 V CB -0.939 30.823 31.823 -0.102 0.000 0.664 121 V HN 0.859 nan 8.190 nan 0.000 0.453 122 H N 0.143 118.910 119.070 -0.505 0.000 2.319 122 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 122 H C 2.243 177.476 175.328 -0.158 0.000 1.092 122 H CA 1.479 57.174 56.048 -0.588 0.000 1.302 122 H CB 0.085 29.412 29.762 -0.725 0.000 1.373 122 H HN 0.417 nan 8.280 nan 0.000 0.497 123 A N 0.024 122.815 122.820 -0.049 0.000 1.902 123 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 123 A C 2.582 180.187 177.584 0.034 0.000 1.181 123 A CA 1.811 53.819 52.037 -0.047 0.000 0.623 123 A CB -0.718 18.231 19.000 -0.084 0.000 0.818 123 A HN 0.485 nan 8.150 nan 0.000 0.443 124 S N -0.435 115.287 115.700 0.037 0.000 2.387 124 S HA 0.014 4.483 4.470 -0.001 0.000 0.226 124 S C 1.779 176.465 174.600 0.142 0.000 1.026 124 S CA 1.083 59.322 58.200 0.065 0.000 0.972 124 S CB -0.339 62.875 63.200 0.024 0.000 0.814 124 S HN 0.500 nan 8.310 nan 0.000 0.477 125 L N 0.936 122.261 121.223 0.170 0.000 2.201 125 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 125 L C 2.221 179.282 176.870 0.318 0.000 1.105 125 L CA 1.183 56.191 54.840 0.281 0.000 0.775 125 L CB -0.375 41.868 42.059 0.307 0.000 0.913 125 L HN 0.282 nan 8.230 nan 0.000 0.440 126 D N 0.044 120.598 120.400 0.258 0.000 2.120 126 D HA -0.155 4.484 4.640 -0.001 0.000 0.202 126 D C 2.174 178.564 176.300 0.151 0.000 0.972 126 D CA 1.147 55.278 54.000 0.219 0.000 0.837 126 D CB 0.236 41.170 40.800 0.224 0.000 0.989 126 D HN 0.009 nan 8.370 nan 0.000 0.469 127 K N -0.703 119.778 120.400 0.135 0.000 2.063 127 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 127 K C 2.039 178.709 176.600 0.117 0.000 1.048 127 K CA 1.037 57.383 56.287 0.098 0.000 0.928 127 K CB -0.343 32.207 32.500 0.083 0.000 0.713 127 K HN 0.191 nan 8.250 nan 0.000 0.442 128 F N 1.824 121.787 119.950 0.021 0.000 2.075 128 F HA -0.188 4.337 4.527 -0.002 0.000 0.297 128 F C 1.767 177.563 175.800 -0.006 0.000 1.113 128 F CA 1.409 59.410 58.000 0.002 0.000 1.218 128 F CB -0.405 38.600 39.000 0.008 0.000 0.984 128 F HN -0.111 nan 8.300 nan 0.000 0.472 129 L N 0.095 121.237 121.223 -0.135 0.000 2.079 129 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 129 L C 2.780 179.545 176.870 -0.174 0.000 1.081 129 L CA 1.161 55.877 54.840 -0.207 0.000 0.752 129 L CB -1.193 40.879 42.059 0.020 0.000 0.896 129 L HN 0.328 nan 8.230 nan 0.000 0.433 130 A N -0.970 121.794 122.820 -0.092 0.000 1.930 130 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 130 A C 2.508 180.009 177.584 -0.138 0.000 1.175 130 A CA 2.012 54.000 52.037 -0.081 0.000 0.627 130 A CB -0.476 18.506 19.000 -0.031 0.000 0.815 130 A HN 0.352 nan 8.150 nan 0.000 0.443 131 S N -0.636 114.964 115.700 -0.166 0.000 2.371 131 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 131 S C 1.911 176.361 174.600 -0.251 0.000 1.029 131 S CA 1.187 59.282 58.200 -0.175 0.000 0.978 131 S CB -0.329 62.795 63.200 -0.126 0.000 0.833 131 S HN 0.327 nan 8.310 nan 0.000 0.466 132 V N 1.685 121.371 119.914 -0.381 0.000 2.255 132 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 132 V C 2.440 178.367 176.094 -0.278 0.000 1.051 132 V CA 1.981 64.061 62.300 -0.367 0.000 1.018 132 V CB -0.931 30.600 31.823 -0.486 0.000 0.641 132 V HN 0.424 nan 8.190 nan 0.000 0.445 133 S N -0.508 115.043 115.700 -0.250 0.000 2.370 133 S HA -0.237 4.232 4.470 -0.001 0.000 0.226 133 S C 2.071 176.408 174.600 -0.438 0.000 1.033 133 S CA 2.068 60.087 58.200 -0.302 0.000 1.011 133 S CB -0.494 62.620 63.200 -0.143 0.000 0.852 133 S HN 0.684 nan 8.310 nan 0.000 0.457 134 T N 1.957 116.329 114.554 -0.303 0.000 2.746 134 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 134 T C 1.910 176.451 174.700 -0.264 0.000 1.039 134 T CA 1.210 63.149 62.100 -0.269 0.000 1.142 134 T CB -0.373 68.388 68.868 -0.178 0.000 0.866 134 T HN 0.175 nan 8.240 nan 0.000 0.444 135 V N 1.516 121.289 119.914 -0.235 0.000 2.270 135 V HA -0.077 4.042 4.120 -0.001 0.000 0.245 135 V C 2.442 178.410 176.094 -0.209 0.000 1.043 135 V CA 1.405 63.594 62.300 -0.185 0.000 1.014 135 V CB -0.588 31.145 31.823 -0.150 0.000 0.645 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 L N -0.387 120.660 121.223 -0.293 0.000 2.450 136 L HA -0.130 4.209 4.340 -0.001 0.000 0.224 136 L C 2.023 178.672 176.870 -0.368 0.000 1.149 136 L CA 1.442 56.089 54.840 -0.322 0.000 0.816 136 L CB -0.529 41.285 42.059 -0.408 0.000 0.932 136 L HN 0.380 nan 8.230 nan 0.000 0.449 137 T N -2.113 112.133 114.554 -0.513 0.000 3.040 137 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 137 T C 1.782 176.306 174.700 -0.293 0.000 1.005 137 T CA 0.647 62.340 62.100 -0.678 0.000 0.906 137 T CB 0.330 68.634 68.868 -0.940 0.000 1.082 137 T HN 0.426 nan 8.240 nan 0.000 0.531 138 S N 1.582 117.183 115.700 -0.165 0.000 2.419 138 S HA -0.015 4.455 4.470 -0.001 0.000 0.233 138 S C 1.381 175.978 174.600 -0.004 0.000 1.016 138 S CA 0.814 58.961 58.200 -0.088 0.000 0.974 138 S CB -0.270 62.881 63.200 -0.080 0.000 0.786 138 S HN 0.361 nan 8.310 nan 0.000 0.492 139 K N -0.185 120.244 120.400 0.049 0.000 2.576 139 K HA 0.360 4.679 4.320 -0.001 0.000 0.209 139 K C 0.235 176.874 176.600 0.065 0.000 1.049 139 K CA -0.242 56.072 56.287 0.045 0.000 1.140 139 K CB -0.007 32.495 32.500 0.003 0.000 0.871 139 K HN 0.381 nan 8.250 nan 0.000 0.479 140 Y N 1.650 121.891 120.300 -0.099 0.000 2.293 140 Y HA -0.157 4.392 4.550 -0.001 0.000 0.291 140 Y C 1.054 176.941 175.900 -0.021 0.000 1.137 140 Y CA 0.645 58.700 58.100 -0.075 0.000 1.202 140 Y CB 0.400 38.816 38.460 -0.075 0.000 0.990 140 Y HN 0.127 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.579 120.500 0.131 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.148 56.100 0.081 0.000 0.921 141 R CB 0.000 30.345 30.300 0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535