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 2d60_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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 L N 3.797 125.035 121.223 0.024 0.000 2.385 2 L HA 0.475 4.821 4.340 0.011 0.000 0.281 2 L C 0.832 177.715 176.870 0.022 0.000 1.106 2 L CA 0.770 55.632 54.840 0.037 0.000 0.856 2 L CB 1.181 43.278 42.059 0.064 0.000 1.186 2 L HN 0.585 nan 8.230 nan 0.000 0.453 3 S N 3.437 119.146 115.700 0.015 0.000 2.624 3 S HA 0.319 4.796 4.470 0.011 0.000 0.263 3 S C -1.802 172.801 174.600 0.005 0.000 1.287 3 S CA -1.160 57.044 58.200 0.007 0.000 0.990 3 S CB 1.027 64.229 63.200 0.003 0.000 0.950 3 S HN 0.350 nan 8.310 nan 0.000 0.561 4 P HA -0.039 nan 4.420 nan 0.000 0.215 4 P C 1.588 178.884 177.300 -0.006 0.000 1.153 4 P CA 1.945 65.043 63.100 -0.003 0.000 0.853 4 P CB -0.282 31.416 31.700 -0.003 0.000 0.788 5 A N -0.112 122.704 122.820 -0.005 0.000 1.902 5 A HA -0.225 4.101 4.320 0.011 0.000 0.217 5 A C 2.015 179.594 177.584 -0.009 0.000 1.181 5 A CA 1.953 53.986 52.037 -0.007 0.000 0.623 5 A CB -1.398 17.598 19.000 -0.007 0.000 0.818 5 A HN 0.108 nan 8.150 nan 0.000 0.443 6 D N 0.124 120.522 120.400 -0.003 0.000 2.104 6 D HA -0.169 4.478 4.640 0.011 0.000 0.194 6 D C 1.882 178.168 176.300 -0.022 0.000 0.994 6 D CA 1.648 55.648 54.000 -0.000 0.000 0.830 6 D CB -0.296 40.517 40.800 0.022 0.000 0.959 6 D HN 0.544 nan 8.370 nan 0.000 0.452 7 K N 0.188 120.574 120.400 -0.023 0.000 2.097 7 K HA -0.068 4.259 4.320 0.011 0.000 0.206 7 K C 2.241 178.808 176.600 -0.056 0.000 1.049 7 K CA 1.094 57.352 56.287 -0.049 0.000 0.933 7 K CB -0.226 32.256 32.500 -0.029 0.000 0.717 7 K HN 0.049 nan 8.250 nan 0.000 0.442 8 T N 1.544 116.078 114.554 -0.033 0.000 2.708 8 T HA -0.099 4.258 4.350 0.011 0.000 0.266 8 T C 1.614 176.300 174.700 -0.023 0.000 1.037 8 T CA 1.378 63.463 62.100 -0.024 0.000 1.146 8 T CB -0.260 68.600 68.868 -0.014 0.000 0.865 8 T HN 0.187 nan 8.240 nan 0.000 0.435 9 N N 0.927 119.614 118.700 -0.022 0.000 2.084 9 N HA -0.069 4.678 4.740 0.011 0.000 0.190 9 N C 1.980 177.482 175.510 -0.013 0.000 1.030 9 N CA 0.808 53.851 53.050 -0.011 0.000 0.849 9 N CB -0.838 37.645 38.487 -0.008 0.000 1.012 9 N HN 0.202 nan 8.380 nan 0.000 0.423 10 V N 1.434 121.308 119.914 -0.067 0.000 2.295 10 V HA -0.204 3.923 4.120 0.011 0.000 0.246 10 V C 2.150 178.193 176.094 -0.084 0.000 1.049 10 V CA 1.524 63.735 62.300 -0.148 0.000 1.024 10 V CB -0.411 31.156 31.823 -0.426 0.000 0.648 10 V HN 0.300 nan 8.190 nan 0.000 0.447 11 K N 0.299 120.649 120.400 -0.083 0.000 2.063 11 K HA -0.145 4.182 4.320 0.011 0.000 0.208 11 K C 2.332 178.958 176.600 0.042 0.000 1.048 11 K CA 1.514 57.792 56.287 -0.015 0.000 0.928 11 K CB -0.480 32.000 32.500 -0.034 0.000 0.713 11 K HN 0.475 nan 8.250 nan 0.000 0.442 12 A N 1.550 124.386 122.820 0.026 0.000 1.865 12 A HA -0.173 4.153 4.320 0.011 0.000 0.217 12 A C 2.403 180.023 177.584 0.061 0.000 1.191 12 A CA 2.099 54.157 52.037 0.035 0.000 0.623 12 A CB -0.923 18.091 19.000 0.024 0.000 0.826 12 A HN 0.349 nan 8.150 nan 0.000 0.444 13 A N -2.031 120.841 122.820 0.088 0.000 1.898 13 A HA -0.165 4.162 4.320 0.011 0.000 0.216 13 A C 2.132 179.805 177.584 0.148 0.000 1.181 13 A CA 1.388 53.500 52.037 0.126 0.000 0.620 13 A CB -0.752 18.348 19.000 0.167 0.000 0.819 13 A HN 0.857 nan 8.150 nan 0.000 0.442 14 W N 0.709 122.006 121.300 -0.005 0.000 2.576 14 W HA 0.010 4.676 4.660 0.012 0.000 0.270 14 W C 1.893 178.416 176.519 0.007 0.000 1.255 14 W CA 0.945 58.294 57.345 0.006 0.000 1.314 14 W CB -0.206 29.222 29.460 -0.053 0.000 1.101 14 W HN 0.377 nan 8.180 nan 0.000 0.595 15 G N 1.147 109.992 108.800 0.074 0.000 2.422 15 G HA2 -0.272 3.694 3.960 0.011 0.000 0.218 15 G HA3 -0.272 3.694 3.960 0.011 0.000 0.218 15 G C 1.617 176.477 174.900 -0.066 0.000 1.146 15 G CA 0.634 45.736 45.100 0.003 0.000 0.769 15 G HN -0.003 nan 8.290 nan 0.000 0.547 16 K N 0.336 120.706 120.400 -0.049 0.000 2.209 16 K HA 0.019 4.345 4.320 0.011 0.000 0.204 16 K C 2.625 179.162 176.600 -0.104 0.000 1.048 16 K CA 0.458 56.717 56.287 -0.047 0.000 0.940 16 K CB -0.504 31.995 32.500 -0.002 0.000 0.729 16 K HN 0.277 nan 8.250 nan 0.000 0.451 17 V N 0.393 120.154 119.914 -0.255 0.000 2.287 17 V HA -0.229 3.898 4.120 0.011 0.000 0.248 17 V C 1.886 177.774 176.094 -0.342 0.000 1.053 17 V CA 1.782 63.844 62.300 -0.397 0.000 1.027 17 V CB -1.125 30.141 31.823 -0.929 0.000 0.646 17 V HN 0.610 nan 8.190 nan 0.000 0.447 18 G N 0.256 108.863 108.800 -0.322 0.000 2.685 18 G HA2 -0.395 3.571 3.960 0.011 0.000 0.329 18 G HA3 -0.395 3.571 3.960 0.011 0.000 0.329 18 G C 1.138 175.888 174.900 -0.250 0.000 1.271 18 G CA 0.942 45.914 45.100 -0.215 0.000 1.003 18 G HN 1.231 nan 8.290 nan 0.000 0.549 19 A N -0.819 121.845 122.820 -0.259 0.000 2.248 19 A HA 0.154 4.481 4.320 0.011 0.000 0.210 19 A C 1.679 178.963 177.584 -0.499 0.000 1.174 19 A CA 1.767 53.605 52.037 -0.332 0.000 0.750 19 A CB -0.495 18.310 19.000 -0.324 0.000 0.780 19 A HN 0.699 nan 8.150 nan 0.000 0.478 20 H N -0.907 117.874 119.070 -0.482 0.000 2.539 20 H HA 0.246 4.809 4.556 0.011 0.000 0.267 20 H C 2.217 177.079 175.328 -0.777 0.000 0.982 20 H CA 0.588 56.177 56.048 -0.765 0.000 1.146 20 H CB -0.021 28.927 29.762 -1.356 0.000 1.382 20 H HN 0.575 nan 8.280 nan 0.000 0.577 21 A N 1.203 123.774 122.820 -0.415 0.000 1.859 21 A HA -0.164 4.163 4.320 0.011 0.000 0.217 21 A C 2.766 180.283 177.584 -0.112 0.000 1.198 21 A CA 1.725 53.609 52.037 -0.256 0.000 0.629 21 A CB -1.264 17.678 19.000 -0.098 0.000 0.830 21 A HN 0.451 nan 8.150 nan 0.000 0.446 22 G N -0.578 108.164 108.800 -0.096 0.000 2.631 22 G HA2 -0.387 3.580 3.960 0.011 0.000 0.219 22 G HA3 -0.387 3.580 3.960 0.011 0.000 0.219 22 G C 1.514 176.400 174.900 -0.024 0.000 1.214 22 G CA 1.404 46.478 45.100 -0.042 0.000 0.785 22 G HN 0.700 nan 8.290 nan 0.000 0.596 23 E N -0.526 119.632 120.200 -0.070 0.000 2.085 23 E HA -0.155 4.202 4.350 0.011 0.000 0.194 23 E C 2.223 178.912 176.600 0.148 0.000 0.994 23 E CA 0.978 57.383 56.400 0.010 0.000 0.801 23 E CB -0.294 29.395 29.700 -0.020 0.000 0.743 23 E HN 0.763 nan 8.360 nan 0.000 0.453 24 Y N -0.329 119.907 120.300 -0.107 0.000 2.220 24 Y HA -0.095 4.461 4.550 0.011 0.000 0.291 24 Y C 2.585 178.470 175.900 -0.024 0.000 1.129 24 Y CA 0.114 58.140 58.100 -0.125 0.000 1.161 24 Y CB -0.330 38.010 38.460 -0.199 0.000 0.997 24 Y HN 0.228 nan 8.280 nan 0.000 0.522 25 G N 0.551 109.459 108.800 0.179 0.000 2.491 25 G HA2 -0.362 3.604 3.960 0.011 0.000 0.218 25 G HA3 -0.362 3.604 3.960 0.011 0.000 0.218 25 G C 1.859 176.796 174.900 0.062 0.000 1.180 25 G CA 1.317 46.486 45.100 0.114 0.000 0.774 25 G HN 0.455 nan 8.290 nan 0.000 0.562 26 A N 0.536 123.397 122.820 0.068 0.000 1.883 26 A HA -0.114 4.213 4.320 0.011 0.000 0.217 26 A C 2.197 179.814 177.584 0.055 0.000 1.186 26 A CA 2.208 54.283 52.037 0.063 0.000 0.624 26 A CB -0.585 18.451 19.000 0.061 0.000 0.822 26 A HN 0.522 nan 8.150 nan 0.000 0.444 27 E N -0.309 119.937 120.200 0.077 0.000 2.051 27 E HA -0.143 4.214 4.350 0.011 0.000 0.192 27 E C 2.212 178.814 176.600 0.004 0.000 0.991 27 E CA 1.076 57.517 56.400 0.068 0.000 0.799 27 E CB -0.286 29.473 29.700 0.098 0.000 0.748 27 E HN 0.539 nan 8.360 nan 0.000 0.449 28 A N 1.084 123.900 122.820 -0.006 0.000 1.892 28 A HA -0.205 4.122 4.320 0.011 0.000 0.218 28 A C 2.217 179.715 177.584 -0.143 0.000 1.188 28 A CA 1.489 53.496 52.037 -0.050 0.000 0.631 28 A CB -0.780 18.212 19.000 -0.012 0.000 0.822 28 A HN 0.321 nan 8.150 nan 0.000 0.447 29 L N -1.046 120.059 121.223 -0.196 0.000 2.093 29 L HA -0.188 4.159 4.340 0.011 0.000 0.208 29 L C 2.678 179.157 176.870 -0.651 0.000 1.085 29 L CA 1.791 56.326 54.840 -0.509 0.000 0.755 29 L CB -0.468 41.371 42.059 -0.366 0.000 0.904 29 L HN 0.625 nan 8.230 nan 0.000 0.435 30 E N 0.413 120.492 120.200 -0.202 0.000 2.072 30 E HA -0.208 4.149 4.350 0.011 0.000 0.191 30 E C 2.357 178.934 176.600 -0.038 0.000 0.985 30 E CA 0.808 57.204 56.400 -0.008 0.000 0.801 30 E CB 0.123 29.900 29.700 0.128 0.000 0.750 30 E HN 0.346 nan 8.360 nan 0.000 0.452 31 R N 0.139 120.596 120.500 -0.071 0.000 2.083 31 R HA -0.166 4.180 4.340 0.011 0.000 0.237 31 R C 2.580 178.847 176.300 -0.055 0.000 1.137 31 R CA 1.898 57.961 56.100 -0.062 0.000 0.951 31 R CB -0.397 29.862 30.300 -0.068 0.000 0.851 31 R HN 0.351 nan 8.270 nan 0.000 0.434 32 M N 0.052 119.589 119.600 -0.105 0.000 2.080 32 M HA -0.189 4.298 4.480 0.011 0.000 0.260 32 M C 1.457 177.789 176.300 0.054 0.000 1.068 32 M CA 1.855 57.151 55.300 -0.007 0.000 1.109 32 M CB -0.058 32.449 32.600 -0.156 0.000 1.342 32 M HN 0.023 nan 8.290 nan 0.000 0.405 33 F N 0.424 120.418 119.950 0.074 0.000 2.234 33 F HA -0.097 4.436 4.527 0.009 0.000 0.299 33 F C 2.084 177.902 175.800 0.030 0.000 1.087 33 F CA 1.027 59.061 58.000 0.057 0.000 1.340 33 F CB -1.015 37.993 39.000 0.014 0.000 1.031 33 F HN 0.154 nan 8.300 nan 0.000 0.500 34 L N -1.518 119.799 121.223 0.157 0.000 2.095 34 L HA -0.113 4.234 4.340 0.011 0.000 0.204 34 L C 2.426 179.259 176.870 -0.062 0.000 1.080 34 L CA 0.935 55.805 54.840 0.050 0.000 0.759 34 L CB -0.616 41.454 42.059 0.018 0.000 0.914 34 L HN 0.004 nan 8.230 nan 0.000 0.439 35 S N -0.762 114.832 115.700 -0.177 0.000 2.395 35 S HA 0.030 4.507 4.470 0.011 0.000 0.225 35 S C 0.412 174.553 174.600 -0.766 0.000 1.027 35 S CA 0.877 58.753 58.200 -0.539 0.000 0.965 35 S CB 0.029 62.758 63.200 -0.785 0.000 0.812 35 S HN 0.199 nan 8.310 nan 0.000 0.482 36 F N 0.686 120.693 119.950 0.095 0.000 2.550 36 F HA 0.387 4.921 4.527 0.011 0.000 0.348 36 F C -2.262 173.625 175.800 0.145 0.000 1.219 36 F CA -2.130 55.934 58.000 0.107 0.000 1.203 36 F CB 1.255 40.317 39.000 0.104 0.000 1.436 36 F HN -0.035 nan 8.300 nan 0.000 0.541 37 P HA -0.199 nan 4.420 nan 0.000 0.218 37 P C 1.867 179.283 177.300 0.192 0.000 1.146 37 P CA 1.742 64.951 63.100 0.181 0.000 0.813 37 P CB -0.094 31.669 31.700 0.105 0.000 0.778 38 T N -3.615 111.059 114.554 0.200 0.000 2.897 38 T HA -0.183 4.174 4.350 0.011 0.000 0.271 38 T C 1.691 176.522 174.700 0.218 0.000 1.084 38 T CA 1.963 64.161 62.100 0.164 0.000 1.123 38 T CB -1.816 67.143 68.868 0.152 0.000 0.865 38 T HN 0.248 nan 8.240 nan 0.000 0.496 39 T N 0.052 114.810 114.554 0.340 0.000 2.962 39 T HA 0.019 4.376 4.350 0.011 0.000 0.270 39 T C 1.802 176.831 174.700 0.549 0.000 1.088 39 T CA 0.759 63.154 62.100 0.492 0.000 1.127 39 T CB -0.462 68.699 68.868 0.488 0.000 0.883 39 T HN 0.486 nan 8.240 nan 0.000 0.493 40 K N 1.322 121.929 120.400 0.345 0.000 2.283 40 K HA -0.059 4.267 4.320 0.011 0.000 0.202 40 K C 2.650 179.307 176.600 0.094 0.000 1.048 40 K CA 1.549 57.921 56.287 0.142 0.000 0.948 40 K CB -0.533 31.963 32.500 -0.007 0.000 0.742 40 K HN 0.687 nan 8.250 nan 0.000 0.458 41 T N -1.383 113.171 114.554 0.000 0.000 2.897 41 T HA -0.186 4.171 4.350 0.011 0.000 0.271 41 T C 1.488 175.992 174.700 -0.327 0.000 1.084 41 T CA 1.039 63.021 62.100 -0.196 0.000 1.123 41 T CB -0.351 68.321 68.868 -0.327 0.000 0.865 41 T HN 0.184 nan 8.240 nan 0.000 0.496 42 Y N -0.042 120.276 120.300 0.030 0.000 2.511 42 Y HA 0.409 4.963 4.550 0.008 0.000 0.279 42 Y C 0.613 176.226 175.900 -0.478 0.000 1.157 42 Y CA -0.821 57.155 58.100 -0.207 0.000 1.300 42 Y CB 0.048 38.364 38.460 -0.240 0.000 1.052 42 Y HN 0.266 nan 8.280 nan 0.000 0.529 43 F N 0.161 120.094 119.950 -0.029 0.000 2.818 43 F HA 0.339 4.874 4.527 0.013 0.000 0.369 43 F C -1.737 174.013 175.800 -0.084 0.000 1.327 43 F CA -2.023 55.845 58.000 -0.220 0.000 1.211 43 F CB 0.518 39.155 39.000 -0.605 0.000 1.036 43 F HN -0.118 nan 8.300 nan 0.000 0.510 44 P HA -0.174 nan 4.420 nan 0.000 0.226 44 P C 1.155 178.586 177.300 0.220 0.000 1.153 44 P CA 1.459 64.639 63.100 0.133 0.000 0.777 44 P CB -0.129 31.613 31.700 0.070 0.000 0.794 45 H N -2.102 117.022 119.070 0.089 0.000 2.551 45 H HA 0.184 4.747 4.556 0.012 0.000 0.266 45 H C 0.375 175.903 175.328 0.333 0.000 0.977 45 H CA -0.576 55.575 56.048 0.172 0.000 1.163 45 H CB -1.328 28.528 29.762 0.157 0.000 1.381 45 H HN 0.142 nan 8.280 nan 0.000 0.581 46 F N 1.658 121.460 119.950 -0.246 0.000 2.399 46 F HA 0.161 4.697 4.527 0.014 0.000 0.334 46 F C 0.442 176.170 175.800 -0.119 0.000 1.097 46 F CA -1.385 56.484 58.000 -0.218 0.000 1.076 46 F CB 1.334 40.200 39.000 -0.223 0.000 1.162 46 F HN -0.032 nan 8.300 nan 0.000 0.495 47 D N 3.874 124.273 120.400 -0.002 0.000 2.346 47 D HA 0.101 4.748 4.640 0.011 0.000 0.260 47 D C 0.379 176.680 176.300 0.003 0.000 1.252 47 D CA 0.423 54.414 54.000 -0.014 0.000 0.895 47 D CB 0.664 41.434 40.800 -0.051 0.000 1.097 47 D HN 0.443 nan 8.370 nan 0.000 0.489 48 L N 2.537 123.757 121.223 -0.005 0.000 2.607 48 L HA 0.082 4.429 4.340 0.011 0.000 0.228 48 L C 0.990 177.878 176.870 0.029 0.000 1.123 48 L CA -0.237 54.581 54.840 -0.037 0.000 0.890 48 L CB -0.303 41.621 42.059 -0.225 0.000 1.103 48 L HN 0.336 nan 8.230 nan 0.000 0.468 49 S N -1.341 114.377 115.700 0.030 0.000 2.566 49 S HA -0.062 4.415 4.470 0.011 0.000 0.280 49 S C 0.136 174.792 174.600 0.093 0.000 1.343 49 S CA -0.413 57.825 58.200 0.064 0.000 1.036 49 S CB 0.325 63.551 63.200 0.043 0.000 0.866 49 S HN 0.307 nan 8.310 nan 0.000 0.526 50 H N 1.338 120.432 119.070 0.039 0.000 3.094 50 H HA 0.353 4.915 4.556 0.011 0.000 0.320 50 H C 1.647 176.995 175.328 0.033 0.000 1.000 50 H CA 1.549 57.623 56.048 0.044 0.000 1.413 50 H CB -0.329 29.454 29.762 0.035 0.000 1.405 50 H HN 1.217 nan 8.280 nan 0.000 0.586 51 G N 3.210 111.678 108.800 -0.553 0.000 2.184 51 G HA2 -0.333 3.634 3.960 0.011 0.000 0.264 51 G HA3 -0.333 3.634 3.960 0.011 0.000 0.264 51 G C 0.482 175.290 174.900 -0.154 0.000 0.975 51 G CA 0.618 45.490 45.100 -0.380 0.000 0.642 51 G HN 1.148 nan 8.290 nan 0.000 0.536 52 S N 0.041 115.685 115.700 -0.093 0.000 2.558 52 S HA 0.572 5.049 4.470 0.011 0.000 0.288 52 S C 1.745 176.298 174.600 -0.079 0.000 1.318 52 S CA 0.616 58.774 58.200 -0.070 0.000 1.056 52 S CB 1.591 64.758 63.200 -0.055 0.000 0.853 52 S HN 1.763 nan 8.310 nan 0.000 0.505 53 A N 2.891 125.656 122.820 -0.092 0.000 1.968 53 A HA -0.028 4.298 4.320 0.011 0.000 0.217 53 A C 2.303 179.816 177.584 -0.119 0.000 1.169 53 A CA 1.275 53.261 52.037 -0.086 0.000 0.638 53 A CB -0.845 18.109 19.000 -0.076 0.000 0.812 53 A HN 0.952 nan 8.150 nan 0.000 0.446 54 Q N -0.467 119.198 119.800 -0.226 0.000 2.061 54 Q HA -0.149 4.197 4.340 0.011 0.000 0.204 54 Q C 2.067 177.922 176.000 -0.242 0.000 0.984 54 Q CA 1.893 57.417 55.803 -0.465 0.000 0.846 54 Q CB -0.320 27.859 28.738 -0.932 0.000 0.902 54 Q HN 0.495 nan 8.270 nan 0.000 0.421 55 V N 0.910 120.799 119.914 -0.042 0.000 2.548 55 V HA -0.219 3.907 4.120 0.011 0.000 0.249 55 V C 1.931 178.114 176.094 0.149 0.000 1.055 55 V CA 1.590 64.005 62.300 0.193 0.000 1.065 55 V CB -0.342 31.608 31.823 0.211 0.000 0.681 55 V HN 0.286 nan 8.190 nan 0.000 0.462 56 K N 0.377 120.810 120.400 0.055 0.000 2.057 56 K HA -0.068 4.259 4.320 0.011 0.000 0.206 56 K C 2.290 178.926 176.600 0.059 0.000 1.050 56 K CA 1.426 57.736 56.287 0.039 0.000 0.935 56 K CB -0.611 31.886 32.500 -0.005 0.000 0.715 56 K HN 0.529 nan 8.250 nan 0.000 0.439 57 G N 0.592 109.427 108.800 0.058 0.000 2.421 57 G HA2 -0.305 3.661 3.960 0.011 0.000 0.216 57 G HA3 -0.305 3.661 3.960 0.011 0.000 0.216 57 G C 1.341 176.340 174.900 0.165 0.000 1.171 57 G CA 1.191 46.339 45.100 0.081 0.000 0.775 57 G HN 0.326 nan 8.290 nan 0.000 0.543 58 H N 0.904 120.071 119.070 0.161 0.000 2.353 58 H HA -0.001 4.561 4.556 0.011 0.000 0.300 58 H C 2.699 178.143 175.328 0.193 0.000 1.090 58 H CA 1.858 58.065 56.048 0.265 0.000 1.327 58 H CB -0.664 29.400 29.762 0.502 0.000 1.383 58 H HN 0.229 nan 8.280 nan 0.000 0.508 59 G N 0.330 109.174 108.800 0.074 0.000 2.476 59 G HA2 -0.394 3.572 3.960 0.011 0.000 0.218 59 G HA3 -0.394 3.572 3.960 0.011 0.000 0.218 59 G C 1.769 176.674 174.900 0.008 0.000 1.164 59 G CA 1.113 46.219 45.100 0.010 0.000 0.768 59 G HN 0.481 nan 8.290 nan 0.000 0.560 60 K N 0.414 120.834 120.400 0.033 0.000 2.097 60 K HA -0.021 4.306 4.320 0.011 0.000 0.206 60 K C 2.460 179.089 176.600 0.049 0.000 1.049 60 K CA 1.326 57.637 56.287 0.040 0.000 0.933 60 K CB -0.135 32.385 32.500 0.034 0.000 0.717 60 K HN 0.250 nan 8.250 nan 0.000 0.442 61 K N -0.097 120.325 120.400 0.037 0.000 2.057 61 K HA -0.089 4.238 4.320 0.011 0.000 0.207 61 K C 1.935 178.551 176.600 0.026 0.000 1.049 61 K CA 1.370 57.689 56.287 0.053 0.000 0.931 61 K CB 0.001 32.566 32.500 0.108 0.000 0.714 61 K HN -0.039 nan 8.250 nan 0.000 0.440 62 V N 1.247 121.120 119.914 -0.069 0.000 2.295 62 V HA -0.270 3.857 4.120 0.011 0.000 0.246 62 V C 2.306 178.446 176.094 0.076 0.000 1.049 62 V CA 2.065 64.345 62.300 -0.034 0.000 1.024 62 V CB -0.695 31.060 31.823 -0.113 0.000 0.648 62 V HN 0.379 nan 8.190 nan 0.000 0.447 63 A N -0.057 122.848 122.820 0.142 0.000 1.892 63 A HA -0.297 4.030 4.320 0.011 0.000 0.218 63 A C 2.005 179.780 177.584 0.318 0.000 1.188 63 A CA 2.249 54.482 52.037 0.326 0.000 0.631 63 A CB -0.742 18.426 19.000 0.279 0.000 0.822 63 A HN 0.549 nan 8.150 nan 0.000 0.447 64 D N -0.223 120.293 120.400 0.193 0.000 2.178 64 D HA -0.013 4.634 4.640 0.011 0.000 0.201 64 D C 2.164 178.550 176.300 0.143 0.000 0.980 64 D CA 1.328 55.431 54.000 0.172 0.000 0.842 64 D CB -0.329 40.542 40.800 0.118 0.000 0.948 64 D HN 0.450 nan 8.370 nan 0.000 0.472 65 A N 0.525 123.410 122.820 0.108 0.000 1.930 65 A HA -0.076 4.251 4.320 0.011 0.000 0.217 65 A C 2.363 179.971 177.584 0.040 0.000 1.175 65 A CA 0.657 52.739 52.037 0.075 0.000 0.627 65 A CB -0.600 18.439 19.000 0.065 0.000 0.815 65 A HN 0.187 nan 8.150 nan 0.000 0.443 66 L N -0.699 120.524 121.223 0.000 0.000 2.056 66 L HA -0.153 4.193 4.340 0.011 0.000 0.207 66 L C 2.789 179.532 176.870 -0.212 0.000 1.078 66 L CA 1.756 56.494 54.840 -0.171 0.000 0.749 66 L CB -0.934 40.866 42.059 -0.431 0.000 0.901 66 L HN 0.349 nan 8.230 nan 0.000 0.433 67 T N -0.557 114.025 114.554 0.046 0.000 2.684 67 T HA -0.206 4.151 4.350 0.011 0.000 0.267 67 T C 1.691 176.460 174.700 0.115 0.000 1.036 67 T CA 1.745 63.968 62.100 0.206 0.000 1.148 67 T CB -0.387 68.725 68.868 0.406 0.000 0.863 67 T HN 0.295 nan 8.240 nan 0.000 0.436 68 N N 1.820 120.603 118.700 0.139 0.000 2.043 68 N HA -0.113 4.633 4.740 0.011 0.000 0.193 68 N C 1.984 177.633 175.510 0.232 0.000 1.037 68 N CA 1.972 55.142 53.050 0.200 0.000 0.851 68 N CB -0.701 37.881 38.487 0.158 0.000 1.027 68 N HN 0.365 nan 8.380 nan 0.000 0.422 69 A N 0.267 123.174 122.820 0.145 0.000 1.892 69 A HA -0.128 4.198 4.320 0.011 0.000 0.218 69 A C 2.577 180.273 177.584 0.187 0.000 1.188 69 A CA 2.088 54.233 52.037 0.180 0.000 0.631 69 A CB -1.123 17.971 19.000 0.156 0.000 0.822 69 A HN 0.202 nan 8.150 nan 0.000 0.447 70 V N -0.245 119.696 119.914 0.046 0.000 2.287 70 V HA -0.267 3.860 4.120 0.011 0.000 0.248 70 V C 2.993 179.033 176.094 -0.090 0.000 1.053 70 V CA 2.044 64.250 62.300 -0.157 0.000 1.027 70 V CB -1.204 30.430 31.823 -0.316 0.000 0.646 70 V HN 0.633 nan 8.190 nan 0.000 0.447 71 A N -1.028 121.742 122.820 -0.082 0.000 2.121 71 A HA -0.153 4.174 4.320 0.011 0.000 0.218 71 A C 1.340 178.606 177.584 -0.530 0.000 1.154 71 A CA 1.428 53.309 52.037 -0.261 0.000 0.679 71 A CB -0.560 18.273 19.000 -0.279 0.000 0.795 71 A HN 0.796 nan 8.150 nan 0.000 0.458 72 H N -2.423 116.662 119.070 0.025 0.000 2.651 72 H HA 0.284 4.846 4.556 0.011 0.000 0.241 72 H C 0.965 176.313 175.328 0.034 0.000 1.225 72 H CA 0.013 56.077 56.048 0.027 0.000 0.942 72 H CB 0.354 30.133 29.762 0.028 0.000 1.996 72 H HN 0.088 nan 8.280 nan 0.000 0.600 73 V N 0.251 120.213 119.914 0.079 0.000 2.568 73 V HA -0.250 3.877 4.120 0.011 0.000 0.253 73 V C 1.237 177.377 176.094 0.077 0.000 1.072 73 V CA 2.157 64.510 62.300 0.088 0.000 1.084 73 V CB 0.012 31.851 31.823 0.025 0.000 0.676 73 V HN 0.519 nan 8.190 nan 0.000 0.469 74 D N -0.242 120.195 120.400 0.061 0.000 2.310 74 D HA -0.044 4.603 4.640 0.011 0.000 0.212 74 D C 0.895 177.228 176.300 0.056 0.000 0.965 74 D CA 1.293 55.324 54.000 0.051 0.000 0.879 74 D CB -0.038 40.786 40.800 0.041 0.000 0.921 74 D HN 0.567 nan 8.370 nan 0.000 0.510 75 D N -0.906 119.541 120.400 0.078 0.000 3.100 75 D HA 0.155 4.801 4.640 0.011 0.000 0.350 75 D C 1.131 177.463 176.300 0.053 0.000 1.310 75 D CA -0.112 53.923 54.000 0.059 0.000 0.741 75 D CB -0.036 40.803 40.800 0.065 0.000 1.248 75 D HN -0.142 nan 8.370 nan 0.000 0.527 76 M N -0.013 119.616 119.600 0.049 0.000 2.132 76 M HA 0.010 4.496 4.480 0.011 0.000 0.263 76 M C -0.806 175.492 176.300 -0.004 0.000 1.065 76 M CA 1.433 56.754 55.300 0.034 0.000 1.122 76 M CB -1.015 31.602 32.600 0.028 0.000 1.365 76 M HN 0.098 nan 8.290 nan 0.000 0.411 77 P HA -0.146 nan 4.420 nan 0.000 0.216 77 P C 0.833 178.122 177.300 -0.019 0.000 1.153 77 P CA 1.448 64.534 63.100 -0.023 0.000 0.858 77 P CB -0.141 31.547 31.700 -0.020 0.000 0.789 78 N N -0.880 117.809 118.700 -0.017 0.000 2.080 78 N HA -0.082 4.665 4.740 0.011 0.000 0.189 78 N C 1.713 177.192 175.510 -0.053 0.000 1.036 78 N CA 1.458 54.492 53.050 -0.028 0.000 0.846 78 N CB -1.022 37.449 38.487 -0.026 0.000 1.015 78 N HN -0.060 nan 8.380 nan 0.000 0.423 79 A N 0.027 122.802 122.820 -0.075 0.000 1.978 79 A HA -0.048 4.279 4.320 0.011 0.000 0.220 79 A C 1.681 179.228 177.584 -0.061 0.000 1.170 79 A CA 1.088 53.045 52.037 -0.134 0.000 0.636 79 A CB -0.463 18.451 19.000 -0.143 0.000 0.810 79 A HN 0.331 nan 8.150 nan 0.000 0.448 80 L N -1.177 120.030 121.223 -0.028 0.000 2.769 80 L HA 0.140 4.487 4.340 0.011 0.000 0.240 80 L C 2.130 179.002 176.870 0.004 0.000 1.163 80 L CA 0.317 55.153 54.840 -0.007 0.000 0.962 80 L CB 0.077 42.125 42.059 -0.018 0.000 1.258 80 L HN 0.346 nan 8.230 nan 0.000 0.513 81 S N 1.213 116.910 115.700 -0.004 0.000 2.372 81 S HA -0.314 4.162 4.470 0.011 0.000 0.227 81 S C 2.194 176.811 174.600 0.028 0.000 1.044 81 S CA 2.086 60.291 58.200 0.007 0.000 1.050 81 S CB 0.073 63.275 63.200 0.002 0.000 0.901 81 S HN 0.561 nan 8.310 nan 0.000 0.447 82 A N 0.834 123.674 122.820 0.034 0.000 1.930 82 A HA 0.089 4.416 4.320 0.011 0.000 0.217 82 A C 2.252 179.881 177.584 0.076 0.000 1.175 82 A CA 1.220 53.287 52.037 0.051 0.000 0.627 82 A CB -0.678 18.350 19.000 0.047 0.000 0.815 82 A HN 0.565 nan 8.150 nan 0.000 0.443 83 L N -0.893 120.388 121.223 0.097 0.000 2.093 83 L HA -0.141 4.205 4.340 0.011 0.000 0.208 83 L C 2.878 179.899 176.870 0.252 0.000 1.085 83 L CA 1.404 56.356 54.840 0.186 0.000 0.755 83 L CB -0.390 41.769 42.059 0.166 0.000 0.904 83 L HN 0.428 nan 8.230 nan 0.000 0.435 84 S N -0.076 115.692 115.700 0.113 0.000 2.359 84 S HA -0.237 4.239 4.470 0.011 0.000 0.223 84 S C 1.483 176.092 174.600 0.015 0.000 1.039 84 S CA 1.916 60.153 58.200 0.062 0.000 1.042 84 S CB -0.181 63.021 63.200 0.004 0.000 0.915 84 S HN 0.459 nan 8.310 nan 0.000 0.439 85 D N 0.781 121.172 120.400 -0.016 0.000 2.097 85 D HA -0.079 4.567 4.640 0.011 0.000 0.195 85 D C 1.880 178.112 176.300 -0.112 0.000 0.989 85 D CA 0.707 54.640 54.000 -0.112 0.000 0.827 85 D CB -0.596 40.260 40.800 0.093 0.000 0.966 85 D HN 0.275 nan 8.370 nan 0.000 0.456 86 L N 0.382 121.609 121.223 0.007 0.000 2.046 86 L HA -0.173 4.174 4.340 0.011 0.000 0.208 86 L C 1.906 178.707 176.870 -0.115 0.000 1.077 86 L CA 1.968 56.786 54.840 -0.038 0.000 0.747 86 L CB -0.617 41.415 42.059 -0.045 0.000 0.896 86 L HN 0.062 nan 8.230 nan 0.000 0.432 87 H N -1.045 118.027 119.070 0.002 0.000 2.403 87 H HA 0.154 4.716 4.556 0.009 0.000 0.298 87 H C 2.133 177.360 175.328 -0.168 0.000 1.059 87 H CA 1.183 57.269 56.048 0.063 0.000 1.363 87 H CB -0.272 29.669 29.762 0.298 0.000 1.410 87 H HN 0.471 nan 8.280 nan 0.000 0.528 88 A N 0.455 123.154 122.820 -0.200 0.000 1.873 88 A HA -0.163 4.164 4.320 0.011 0.000 0.215 88 A C 1.537 178.815 177.584 -0.510 0.000 1.186 88 A CA 1.647 53.294 52.037 -0.650 0.000 0.616 88 A CB -0.251 18.418 19.000 -0.553 0.000 0.823 88 A HN 0.430 nan 8.150 nan 0.000 0.442 89 H N -1.909 117.062 119.070 -0.165 0.000 2.553 89 H HA 0.162 4.723 4.556 0.008 0.000 0.276 89 H C 1.809 177.067 175.328 -0.116 0.000 0.979 89 H CA 1.321 57.294 56.048 -0.126 0.000 1.268 89 H CB 0.242 29.961 29.762 -0.072 0.000 1.450 89 H HN 0.325 nan 8.280 nan 0.000 0.527 90 K N 0.971 121.362 120.400 -0.016 0.000 2.313 90 K HA 0.162 4.489 4.320 0.011 0.000 0.215 90 K C 2.180 178.724 176.600 -0.093 0.000 1.109 90 K CA 0.144 56.401 56.287 -0.049 0.000 0.895 90 K CB -0.177 32.297 32.500 -0.044 0.000 1.234 90 K HN 0.124 nan 8.250 nan 0.000 0.463 91 L N 0.778 121.920 121.223 -0.135 0.000 2.056 91 L HA 0.002 4.348 4.340 0.011 0.000 0.207 91 L C 0.478 177.313 176.870 -0.059 0.000 1.078 91 L CA 0.829 55.588 54.840 -0.136 0.000 0.749 91 L CB -0.339 41.578 42.059 -0.236 0.000 0.901 91 L HN 0.230 nan 8.230 nan 0.000 0.433 92 R N -0.751 119.698 120.500 -0.085 0.000 3.333 92 R HA -0.132 4.214 4.340 0.011 0.000 0.256 92 R C -0.682 175.685 176.300 0.112 0.000 1.010 92 R CA 0.012 56.054 56.100 -0.097 0.000 0.680 92 R CB -2.255 27.990 30.300 -0.091 0.000 1.102 92 R HN 0.057 nan 8.270 nan 0.000 0.440 93 V N 1.197 121.188 119.914 0.130 0.000 2.521 93 V HA -0.017 4.110 4.120 0.011 0.000 0.286 93 V C 1.232 177.454 176.094 0.213 0.000 1.034 93 V CA -0.129 62.049 62.300 -0.203 0.000 1.045 93 V CB 1.054 32.584 31.823 -0.488 0.000 0.974 93 V HN 0.274 nan 8.190 nan 0.000 0.480 94 D N 6.833 127.356 120.400 0.206 0.000 2.533 94 D HA 0.001 4.647 4.640 0.011 0.000 0.236 94 D C -1.535 174.914 176.300 0.250 0.000 1.137 94 D CA -1.031 53.137 54.000 0.280 0.000 0.867 94 D CB 1.723 42.686 40.800 0.272 0.000 1.170 94 D HN 0.287 nan 8.370 nan 0.000 0.474 95 P HA -0.179 nan 4.420 nan 0.000 0.220 95 P C 1.471 178.868 177.300 0.161 0.000 1.144 95 P CA 0.892 64.028 63.100 0.059 0.000 0.800 95 P CB 0.075 31.648 31.700 -0.212 0.000 0.772 96 V N -2.939 117.040 119.914 0.108 0.000 2.626 96 V HA -0.191 3.935 4.120 0.011 0.000 0.252 96 V C 1.802 177.926 176.094 0.050 0.000 1.067 96 V CA 1.763 64.099 62.300 0.061 0.000 1.081 96 V CB -1.475 30.373 31.823 0.042 0.000 0.686 96 V HN 0.116 nan 8.190 nan 0.000 0.468 97 N N 0.472 119.211 118.700 0.066 0.000 2.381 97 N HA -0.071 4.675 4.740 0.011 0.000 0.182 97 N C 1.638 177.052 175.510 -0.161 0.000 1.025 97 N CA 1.786 54.800 53.050 -0.060 0.000 0.888 97 N CB -0.353 38.066 38.487 -0.114 0.000 0.965 97 N HN 0.610 nan 8.380 nan 0.000 0.438 98 F N 1.881 121.765 119.950 -0.110 0.000 2.234 98 F HA -0.026 4.505 4.527 0.007 0.000 0.299 98 F C 2.338 178.073 175.800 -0.108 0.000 1.087 98 F CA 0.818 58.746 58.000 -0.120 0.000 1.340 98 F CB -0.034 38.865 39.000 -0.169 0.000 1.031 98 F HN -0.079 nan 8.300 nan 0.000 0.500 99 K N 0.462 120.898 120.400 0.060 0.000 2.057 99 K HA -0.139 4.188 4.320 0.011 0.000 0.207 99 K C 1.952 178.509 176.600 -0.071 0.000 1.049 99 K CA 1.316 57.595 56.287 -0.015 0.000 0.931 99 K CB -0.406 32.063 32.500 -0.052 0.000 0.714 99 K HN 0.312 nan 8.250 nan 0.000 0.440 100 L N 0.472 121.591 121.223 -0.174 0.000 2.027 100 L HA -0.165 4.182 4.340 0.011 0.000 0.206 100 L C 2.452 179.272 176.870 -0.084 0.000 1.074 100 L CA 0.545 55.188 54.840 -0.330 0.000 0.745 100 L CB -0.557 41.198 42.059 -0.506 0.000 0.898 100 L HN 0.135 nan 8.230 nan 0.000 0.433 101 L N -0.201 120.978 121.223 -0.075 0.000 2.083 101 L HA -0.157 4.190 4.340 0.011 0.000 0.209 101 L C 2.603 179.472 176.870 -0.002 0.000 1.083 101 L CA 1.703 56.513 54.840 -0.050 0.000 0.752 101 L CB -0.572 41.419 42.059 -0.112 0.000 0.899 101 L HN 0.098 nan 8.230 nan 0.000 0.433 102 S N -1.269 114.441 115.700 0.018 0.000 2.370 102 S HA -0.286 4.191 4.470 0.011 0.000 0.226 102 S C 1.955 176.618 174.600 0.106 0.000 1.033 102 S CA 1.523 59.755 58.200 0.053 0.000 1.011 102 S CB -0.665 62.565 63.200 0.050 0.000 0.852 102 S HN 0.781 nan 8.310 nan 0.000 0.457 103 H N 0.571 119.659 119.070 0.031 0.000 2.353 103 H HA -0.029 4.534 4.556 0.011 0.000 0.300 103 H C 2.051 177.429 175.328 0.084 0.000 1.090 103 H CA 1.651 57.742 56.048 0.072 0.000 1.327 103 H CB -0.748 29.053 29.762 0.065 0.000 1.383 103 H HN 0.369 nan 8.280 nan 0.000 0.508 104 C N 0.084 119.355 119.300 -0.049 0.000 2.440 104 C HA -0.018 4.448 4.460 0.011 0.000 0.278 104 C C 2.919 177.853 174.990 -0.093 0.000 1.295 104 C CA 0.710 59.660 59.018 -0.114 0.000 1.738 104 C CB -1.106 26.633 27.740 -0.002 0.000 1.987 104 C HN 0.554 nan 8.230 nan 0.000 0.492 105 L N 0.101 121.312 121.223 -0.019 0.000 2.083 105 L HA -0.165 4.181 4.340 0.011 0.000 0.209 105 L C 2.642 179.528 176.870 0.026 0.000 1.083 105 L CA 1.268 56.133 54.840 0.042 0.000 0.752 105 L CB -0.559 41.566 42.059 0.109 0.000 0.899 105 L HN 0.379 nan 8.230 nan 0.000 0.433 106 L N -0.918 120.311 121.223 0.010 0.000 2.017 106 L HA -0.209 4.138 4.340 0.011 0.000 0.208 106 L C 2.562 179.294 176.870 -0.230 0.000 1.073 106 L CA 1.164 56.007 54.840 0.006 0.000 0.745 106 L CB -0.315 41.813 42.059 0.115 0.000 0.894 106 L HN 0.085 nan 8.230 nan 0.000 0.432 107 V N -0.407 119.336 119.914 -0.285 0.000 2.287 107 V HA -0.328 3.799 4.120 0.011 0.000 0.248 107 V C 2.554 178.454 176.094 -0.324 0.000 1.053 107 V CA 2.393 64.489 62.300 -0.340 0.000 1.027 107 V CB -0.793 30.829 31.823 -0.335 0.000 0.646 107 V HN 0.504 nan 8.190 nan 0.000 0.447 108 T N 0.471 114.888 114.554 -0.228 0.000 2.652 108 T HA -0.173 4.184 4.350 0.011 0.000 0.267 108 T C 1.868 176.408 174.700 -0.267 0.000 1.039 108 T CA 1.739 63.723 62.100 -0.193 0.000 1.153 108 T CB -0.348 68.449 68.868 -0.119 0.000 0.863 108 T HN 0.318 nan 8.240 nan 0.000 0.428 109 L N 0.673 121.748 121.223 -0.247 0.000 2.083 109 L HA -0.110 4.237 4.340 0.011 0.000 0.209 109 L C 3.043 179.647 176.870 -0.443 0.000 1.083 109 L CA 1.171 55.871 54.840 -0.234 0.000 0.752 109 L CB -0.737 41.314 42.059 -0.014 0.000 0.899 109 L HN 0.257 nan 8.230 nan 0.000 0.433 110 A N 0.201 122.526 122.820 -0.825 0.000 1.877 110 A HA -0.139 4.188 4.320 0.011 0.000 0.216 110 A C 2.468 179.724 177.584 -0.547 0.000 1.186 110 A CA 1.714 53.071 52.037 -1.134 0.000 0.620 110 A CB -0.651 17.566 19.000 -1.306 0.000 0.822 110 A HN 0.389 nan 8.150 nan 0.000 0.443 111 A N -2.272 120.274 122.820 -0.457 0.000 2.119 111 A HA -0.050 4.276 4.320 0.011 0.000 0.217 111 A C 1.885 179.160 177.584 -0.516 0.000 1.153 111 A CA 1.276 53.057 52.037 -0.427 0.000 0.692 111 A CB -0.566 18.176 19.000 -0.429 0.000 0.799 111 A HN 0.672 nan 8.150 nan 0.000 0.458 112 H N -1.529 117.316 119.070 -0.376 0.000 2.729 112 H HA 0.314 4.877 4.556 0.011 0.000 0.263 112 H C -0.009 175.188 175.328 -0.218 0.000 0.961 112 H CA 0.413 56.245 56.048 -0.360 0.000 1.217 112 H CB 0.484 29.822 29.762 -0.707 0.000 1.447 112 H HN 0.316 nan 8.280 nan 0.000 0.496 113 L N 2.910 124.085 121.223 -0.081 0.000 2.892 113 L HA 0.211 4.558 4.340 0.011 0.000 0.251 113 L C -1.721 175.156 176.870 0.012 0.000 1.339 113 L CA -1.254 53.581 54.840 -0.008 0.000 0.900 113 L CB 1.190 43.274 42.059 0.042 0.000 1.246 113 L HN -0.057 nan 8.230 nan 0.000 0.524 114 P HA -0.205 nan 4.420 nan 0.000 0.216 114 P C 1.499 178.831 177.300 0.054 0.000 1.150 114 P CA 1.454 64.560 63.100 0.010 0.000 0.837 114 P CB 0.489 32.174 31.700 -0.024 0.000 0.786 115 A N 0.125 122.971 122.820 0.042 0.000 1.969 115 A HA -0.160 4.166 4.320 0.011 0.000 0.218 115 A C 1.988 179.612 177.584 0.067 0.000 1.169 115 A CA 1.586 53.651 52.037 0.046 0.000 0.635 115 A CB -0.937 18.081 19.000 0.031 0.000 0.810 115 A HN 0.143 nan 8.150 nan 0.000 0.445 116 E N -1.536 118.718 120.200 0.090 0.000 2.385 116 E HA 0.114 4.470 4.350 0.011 0.000 0.194 116 E C 0.281 176.975 176.600 0.157 0.000 1.013 116 E CA 0.011 56.474 56.400 0.105 0.000 0.866 116 E CB -0.132 29.629 29.700 0.101 0.000 0.832 116 E HN 0.521 nan 8.360 nan 0.000 0.500 117 F N 2.795 122.752 119.950 0.011 0.000 2.733 117 F HA 0.105 4.638 4.527 0.010 0.000 0.344 117 F C 0.343 176.169 175.800 0.043 0.000 1.179 117 F CA -0.515 57.493 58.000 0.015 0.000 1.316 117 F CB -0.684 38.298 39.000 -0.030 0.000 1.577 117 F HN -0.192 nan 8.300 nan 0.000 0.591 118 T N 0.149 114.682 114.554 -0.035 0.000 2.813 118 T HA 0.171 4.528 4.350 0.011 0.000 0.297 118 T C -1.479 173.142 174.700 -0.132 0.000 1.036 118 T CA -1.447 60.626 62.100 -0.044 0.000 1.044 118 T CB 1.054 69.910 68.868 -0.021 0.000 0.993 118 T HN 0.083 nan 8.240 nan 0.000 0.535 119 P HA -0.111 nan 4.420 nan 0.000 0.216 119 P C 1.686 178.915 177.300 -0.118 0.000 1.153 119 P CA 1.756 64.800 63.100 -0.093 0.000 0.858 119 P CB -0.362 31.302 31.700 -0.059 0.000 0.789 120 A N -0.889 121.881 122.820 -0.083 0.000 1.930 120 A HA -0.133 4.194 4.320 0.011 0.000 0.217 120 A C 2.360 179.903 177.584 -0.068 0.000 1.175 120 A CA 1.634 53.630 52.037 -0.069 0.000 0.627 120 A CB -1.601 17.374 19.000 -0.042 0.000 0.815 120 A HN 0.056 nan 8.150 nan 0.000 0.443 121 V N -0.636 119.226 119.914 -0.087 0.000 2.453 121 V HA -0.261 3.865 4.120 0.011 0.000 0.247 121 V C 2.370 178.389 176.094 -0.126 0.000 1.048 121 V CA 2.147 64.401 62.300 -0.077 0.000 1.049 121 V CB -0.962 30.829 31.823 -0.053 0.000 0.672 121 V HN 0.865 nan 8.190 nan 0.000 0.457 122 H N 0.203 118.976 119.070 -0.495 0.000 2.319 122 H HA -0.200 4.362 4.556 0.011 0.000 0.299 122 H C 2.230 177.440 175.328 -0.196 0.000 1.092 122 H CA 1.542 57.206 56.048 -0.639 0.000 1.302 122 H CB 0.116 29.355 29.762 -0.872 0.000 1.373 122 H HN 0.427 nan 8.280 nan 0.000 0.497 123 A N 0.072 122.860 122.820 -0.052 0.000 1.873 123 A HA -0.145 4.182 4.320 0.011 0.000 0.215 123 A C 2.600 180.202 177.584 0.031 0.000 1.186 123 A CA 1.555 53.560 52.037 -0.055 0.000 0.616 123 A CB -0.771 18.172 19.000 -0.095 0.000 0.823 123 A HN 0.490 nan 8.150 nan 0.000 0.442 124 S N 0.037 115.753 115.700 0.027 0.000 2.359 124 S HA -0.155 4.322 4.470 0.011 0.000 0.224 124 S C 1.848 176.525 174.600 0.128 0.000 1.035 124 S CA 1.649 59.883 58.200 0.057 0.000 1.018 124 S CB -0.531 62.684 63.200 0.025 0.000 0.876 124 S HN 0.493 nan 8.310 nan 0.000 0.448 125 L N 1.054 122.368 121.223 0.151 0.000 2.046 125 L HA -0.175 4.172 4.340 0.011 0.000 0.208 125 L C 2.397 179.433 176.870 0.278 0.000 1.077 125 L CA 1.444 56.438 54.840 0.256 0.000 0.747 125 L CB -0.566 41.666 42.059 0.289 0.000 0.896 125 L HN 0.256 nan 8.230 nan 0.000 0.432 126 D N 0.179 120.718 120.400 0.232 0.000 2.097 126 D HA -0.192 4.455 4.640 0.011 0.000 0.195 126 D C 2.170 178.544 176.300 0.123 0.000 0.989 126 D CA 1.381 55.495 54.000 0.191 0.000 0.827 126 D CB 0.132 41.049 40.800 0.195 0.000 0.966 126 D HN 0.110 nan 8.370 nan 0.000 0.456 127 K N -0.843 119.623 120.400 0.111 0.000 2.097 127 K HA -0.139 4.188 4.320 0.011 0.000 0.206 127 K C 2.080 178.739 176.600 0.099 0.000 1.049 127 K CA 0.938 57.272 56.287 0.078 0.000 0.933 127 K CB -0.339 32.203 32.500 0.068 0.000 0.717 127 K HN 0.205 nan 8.250 nan 0.000 0.442 128 F N 1.891 121.842 119.950 0.001 0.000 2.102 128 F HA -0.151 4.384 4.527 0.013 0.000 0.298 128 F C 1.714 177.494 175.800 -0.035 0.000 1.105 128 F CA 1.329 59.315 58.000 -0.023 0.000 1.239 128 F CB -0.376 38.608 39.000 -0.028 0.000 0.991 128 F HN -0.131 nan 8.300 nan 0.000 0.474 129 L N 0.137 121.242 121.223 -0.197 0.000 2.083 129 L HA -0.176 4.171 4.340 0.011 0.000 0.209 129 L C 2.797 179.532 176.870 -0.225 0.000 1.083 129 L CA 1.153 55.806 54.840 -0.312 0.000 0.752 129 L CB -1.219 40.802 42.059 -0.064 0.000 0.899 129 L HN 0.279 nan 8.230 nan 0.000 0.433 130 A N -0.851 121.900 122.820 -0.115 0.000 1.972 130 A HA -0.173 4.154 4.320 0.011 0.000 0.219 130 A C 2.504 179.998 177.584 -0.150 0.000 1.169 130 A CA 2.021 53.998 52.037 -0.100 0.000 0.635 130 A CB -0.459 18.513 19.000 -0.047 0.000 0.810 130 A HN 0.371 nan 8.150 nan 0.000 0.446 131 S N -0.649 114.951 115.700 -0.167 0.000 2.371 131 S HA -0.075 4.401 4.470 0.011 0.000 0.224 131 S C 1.876 176.336 174.600 -0.234 0.000 1.029 131 S CA 1.228 59.331 58.200 -0.161 0.000 0.978 131 S CB -0.288 62.856 63.200 -0.093 0.000 0.833 131 S HN 0.337 nan 8.310 nan 0.000 0.466 132 V N 1.608 121.298 119.914 -0.373 0.000 2.358 132 V HA -0.136 3.991 4.120 0.011 0.000 0.246 132 V C 2.423 178.347 176.094 -0.284 0.000 1.047 132 V CA 1.708 63.787 62.300 -0.370 0.000 1.035 132 V CB -0.882 30.608 31.823 -0.555 0.000 0.658 132 V HN 0.407 nan 8.190 nan 0.000 0.452 133 S N -0.184 115.361 115.700 -0.258 0.000 2.365 133 S HA -0.245 4.231 4.470 0.011 0.000 0.225 133 S C 2.096 176.427 174.600 -0.449 0.000 1.039 133 S CA 2.184 60.209 58.200 -0.291 0.000 1.033 133 S CB -0.467 62.638 63.200 -0.158 0.000 0.887 133 S HN 0.691 nan 8.310 nan 0.000 0.447 134 T N 1.895 116.259 114.554 -0.316 0.000 2.746 134 T HA -0.055 4.301 4.350 0.011 0.000 0.267 134 T C 1.922 176.458 174.700 -0.274 0.000 1.039 134 T CA 1.179 63.106 62.100 -0.288 0.000 1.142 134 T CB -0.405 68.348 68.868 -0.192 0.000 0.866 134 T HN 0.185 nan 8.240 nan 0.000 0.444 135 V N 1.630 121.405 119.914 -0.231 0.000 2.287 135 V HA -0.128 3.999 4.120 0.011 0.000 0.248 135 V C 2.437 178.403 176.094 -0.213 0.000 1.053 135 V CA 1.543 63.733 62.300 -0.183 0.000 1.027 135 V CB -0.644 31.096 31.823 -0.139 0.000 0.646 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N 0.555 121.596 121.223 -0.303 0.000 2.362 136 L HA -0.093 4.254 4.340 0.011 0.000 0.219 136 L C 2.244 178.881 176.870 -0.388 0.000 1.134 136 L CA 1.763 56.414 54.840 -0.315 0.000 0.807 136 L CB -0.707 41.136 42.059 -0.360 0.000 0.927 136 L HN 0.605 nan 8.230 nan 0.000 0.447 137 T N -6.759 107.432 114.554 -0.604 0.000 3.054 137 T HA 0.099 4.456 4.350 0.011 0.000 0.255 137 T C 1.707 176.206 174.700 -0.335 0.000 1.035 137 T CA 0.129 61.750 62.100 -0.797 0.000 0.941 137 T CB 0.496 68.643 68.868 -1.201 0.000 1.026 137 T HN -0.021 nan 8.240 nan 0.000 0.533 138 S N 2.017 117.602 115.700 -0.191 0.000 2.407 138 S HA -0.070 4.407 4.470 0.011 0.000 0.235 138 S C 1.517 176.110 174.600 -0.012 0.000 1.036 138 S CA 1.315 59.459 58.200 -0.094 0.000 1.013 138 S CB -0.169 62.986 63.200 -0.076 0.000 0.820 138 S HN 0.609 nan 8.310 nan 0.000 0.476 139 K N -1.091 119.341 120.400 0.053 0.000 2.438 139 K HA 0.277 4.604 4.320 0.011 0.000 0.205 139 K C 0.625 177.287 176.600 0.103 0.000 1.033 139 K CA -0.180 56.139 56.287 0.052 0.000 1.089 139 K CB 0.252 32.735 32.500 -0.028 0.000 0.857 139 K HN 0.338 nan 8.250 nan 0.000 0.522 140 Y N 1.845 122.093 120.300 -0.088 0.000 2.256 140 Y HA -0.247 4.307 4.550 0.007 0.000 0.288 140 Y C 1.052 176.947 175.900 -0.007 0.000 1.155 140 Y CA 0.848 58.915 58.100 -0.054 0.000 1.203 140 Y CB 0.277 38.699 38.460 -0.064 0.000 0.980 140 Y HN 0.127 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.583 120.500 0.138 0.000 2.786 141 R HA 0.000 4.347 4.340 0.011 0.000 0.208 141 R CA 0.000 56.150 56.100 0.084 0.000 0.921 141 R CB 0.000 30.347 30.300 0.078 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535