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 1y85_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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.683 125.926 121.223 0.033 0.000 2.410 2 L HA 0.480 4.824 4.340 0.007 0.000 0.273 2 L C 1.028 177.914 176.870 0.026 0.000 1.144 2 L CA 0.378 55.245 54.840 0.044 0.000 0.863 2 L CB 1.332 43.439 42.059 0.079 0.000 1.140 2 L HN 0.819 nan 8.230 nan 0.000 0.463 3 S N 3.040 118.751 115.700 0.019 0.000 2.681 3 S HA 0.396 4.871 4.470 0.007 0.000 0.270 3 S C -1.873 172.732 174.600 0.007 0.000 1.209 3 S CA -1.219 56.987 58.200 0.010 0.000 0.988 3 S CB 1.239 64.442 63.200 0.005 0.000 1.006 3 S HN 0.384 nan 8.310 nan 0.000 0.558 4 P HA -0.018 nan 4.420 nan 0.000 0.215 4 P C 1.566 178.864 177.300 -0.004 0.000 1.153 4 P CA 1.907 65.006 63.100 -0.001 0.000 0.853 4 P CB -0.290 31.409 31.700 -0.002 0.000 0.788 5 A N -0.067 122.751 122.820 -0.004 0.000 1.902 5 A HA -0.232 4.092 4.320 0.007 0.000 0.217 5 A C 2.060 179.639 177.584 -0.007 0.000 1.181 5 A CA 2.090 54.123 52.037 -0.006 0.000 0.623 5 A CB -1.453 17.544 19.000 -0.006 0.000 0.818 5 A HN 0.092 nan 8.150 nan 0.000 0.443 6 D N -0.127 120.271 120.400 -0.002 0.000 2.097 6 D HA -0.135 4.509 4.640 0.007 0.000 0.195 6 D C 1.944 178.232 176.300 -0.019 0.000 0.989 6 D CA 1.534 55.535 54.000 0.002 0.000 0.827 6 D CB -0.305 40.509 40.800 0.024 0.000 0.966 6 D HN 0.513 nan 8.370 nan 0.000 0.456 7 K N 0.118 120.508 120.400 -0.017 0.000 2.103 7 K HA -0.086 4.238 4.320 0.007 0.000 0.207 7 K C 2.189 178.756 176.600 -0.056 0.000 1.048 7 K CA 1.240 57.501 56.287 -0.042 0.000 0.930 7 K CB -0.193 32.295 32.500 -0.021 0.000 0.716 7 K HN 0.067 nan 8.250 nan 0.000 0.444 8 T N 1.425 115.960 114.554 -0.032 0.000 2.674 8 T HA -0.108 4.246 4.350 0.007 0.000 0.265 8 T C 1.574 176.260 174.700 -0.022 0.000 1.039 8 T CA 1.423 63.509 62.100 -0.024 0.000 1.150 8 T CB -0.329 68.531 68.868 -0.013 0.000 0.864 8 T HN 0.193 nan 8.240 nan 0.000 0.427 9 N N 1.025 119.713 118.700 -0.020 0.000 2.061 9 N HA -0.096 4.648 4.740 0.007 0.000 0.193 9 N C 1.973 177.475 175.510 -0.013 0.000 1.030 9 N CA 0.877 53.921 53.050 -0.010 0.000 0.856 9 N CB -0.975 37.507 38.487 -0.008 0.000 1.023 9 N HN 0.185 nan 8.380 nan 0.000 0.424 10 V N 1.566 121.440 119.914 -0.067 0.000 2.295 10 V HA -0.201 3.923 4.120 0.007 0.000 0.246 10 V C 2.193 178.235 176.094 -0.087 0.000 1.049 10 V CA 1.532 63.740 62.300 -0.153 0.000 1.024 10 V CB -0.360 31.206 31.823 -0.428 0.000 0.648 10 V HN 0.335 nan 8.190 nan 0.000 0.447 11 K N -0.015 120.336 120.400 -0.082 0.000 2.097 11 K HA -0.142 4.183 4.320 0.007 0.000 0.206 11 K C 2.258 178.885 176.600 0.046 0.000 1.049 11 K CA 1.426 57.705 56.287 -0.014 0.000 0.933 11 K CB -0.367 32.114 32.500 -0.030 0.000 0.717 11 K HN 0.496 nan 8.250 nan 0.000 0.442 12 A N 1.709 124.548 122.820 0.031 0.000 1.832 12 A HA -0.101 4.223 4.320 0.007 0.000 0.214 12 A C 2.437 180.061 177.584 0.067 0.000 1.200 12 A CA 1.804 53.865 52.037 0.040 0.000 0.610 12 A CB -0.940 18.076 19.000 0.027 0.000 0.842 12 A HN 0.303 nan 8.150 nan 0.000 0.444 13 A N -1.568 121.307 122.820 0.090 0.000 1.903 13 A HA -0.263 4.061 4.320 0.007 0.000 0.219 13 A C 2.182 179.853 177.584 0.145 0.000 1.191 13 A CA 1.658 53.774 52.037 0.132 0.000 0.638 13 A CB -1.060 18.051 19.000 0.184 0.000 0.823 13 A HN 0.836 nan 8.150 nan 0.000 0.451 14 W N 0.511 121.809 121.300 -0.003 0.000 2.402 14 W HA -0.096 4.569 4.660 0.009 0.000 0.286 14 W C 2.194 178.716 176.519 0.006 0.000 1.221 14 W CA 1.277 58.623 57.345 0.002 0.000 1.257 14 W CB -0.445 28.988 29.460 -0.046 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 G N 1.095 109.947 108.800 0.086 0.000 2.476 15 G HA2 -0.309 3.655 3.960 0.007 0.000 0.218 15 G HA3 -0.309 3.655 3.960 0.007 0.000 0.218 15 G C 1.597 176.468 174.900 -0.048 0.000 1.164 15 G CA 0.936 46.049 45.100 0.022 0.000 0.768 15 G HN 0.058 nan 8.290 nan 0.000 0.560 16 K N 0.254 120.629 120.400 -0.041 0.000 2.211 16 K HA 0.052 4.376 4.320 0.007 0.000 0.203 16 K C 2.629 179.173 176.600 -0.093 0.000 1.050 16 K CA 0.446 56.711 56.287 -0.037 0.000 0.945 16 K CB -0.620 31.884 32.500 0.007 0.000 0.732 16 K HN 0.297 nan 8.250 nan 0.000 0.451 17 V N 0.748 120.513 119.914 -0.247 0.000 2.255 17 V HA -0.231 3.893 4.120 0.007 0.000 0.247 17 V C 1.845 177.721 176.094 -0.363 0.000 1.051 17 V CA 1.923 63.970 62.300 -0.420 0.000 1.018 17 V CB -1.216 30.026 31.823 -0.969 0.000 0.641 17 V HN 0.602 nan 8.190 nan 0.000 0.445 18 G N 0.040 108.631 108.800 -0.348 0.000 2.652 18 G HA2 -0.359 3.605 3.960 0.007 0.000 0.318 18 G HA3 -0.359 3.605 3.960 0.007 0.000 0.318 18 G C 1.137 175.843 174.900 -0.323 0.000 1.295 18 G CA 0.832 45.781 45.100 -0.251 0.000 0.999 18 G HN 1.258 nan 8.290 nan 0.000 0.548 19 A N -1.019 121.579 122.820 -0.371 0.000 2.186 19 A HA 0.013 4.338 4.320 0.007 0.000 0.219 19 A C 1.760 178.978 177.584 -0.611 0.000 1.159 19 A CA 2.196 53.962 52.037 -0.452 0.000 0.680 19 A CB -0.584 18.144 19.000 -0.454 0.000 0.787 19 A HN 0.744 nan 8.150 nan 0.000 0.467 20 H N -1.297 117.506 119.070 -0.446 0.000 2.553 20 H HA 0.295 4.855 4.556 0.007 0.000 0.265 20 H C 2.305 177.105 175.328 -0.880 0.000 0.964 20 H CA 0.612 56.240 56.048 -0.700 0.000 1.156 20 H CB -0.186 28.921 29.762 -1.092 0.000 1.411 20 H HN 0.544 nan 8.280 nan 0.000 0.558 21 A N 1.345 123.827 122.820 -0.564 0.000 1.903 21 A HA -0.187 4.137 4.320 0.007 0.000 0.219 21 A C 2.775 180.269 177.584 -0.150 0.000 1.191 21 A CA 1.855 53.661 52.037 -0.385 0.000 0.638 21 A CB -1.228 17.663 19.000 -0.182 0.000 0.823 21 A HN 0.461 nan 8.150 nan 0.000 0.451 22 G N -0.384 108.344 108.800 -0.121 0.000 2.440 22 G HA2 -0.235 3.730 3.960 0.007 0.000 0.218 22 G HA3 -0.235 3.730 3.960 0.007 0.000 0.218 22 G C 1.396 176.285 174.900 -0.019 0.000 1.154 22 G CA 1.056 46.132 45.100 -0.039 0.000 0.767 22 G HN 0.724 nan 8.290 nan 0.000 0.552 23 E N -0.364 119.799 120.200 -0.061 0.000 2.106 23 E HA -0.105 4.249 4.350 0.007 0.000 0.192 23 E C 2.233 178.922 176.600 0.149 0.000 0.984 23 E CA 0.845 57.263 56.400 0.029 0.000 0.806 23 E CB -0.212 29.515 29.700 0.045 0.000 0.750 23 E HN 0.502 nan 8.360 nan 0.000 0.458 24 Y N 0.986 121.218 120.300 -0.113 0.000 2.263 24 Y HA 0.011 4.565 4.550 0.007 0.000 0.292 24 Y C 2.571 178.450 175.900 -0.035 0.000 1.130 24 Y CA 0.718 58.734 58.100 -0.141 0.000 1.179 24 Y CB -1.327 37.010 38.460 -0.205 0.000 0.998 24 Y HN 0.059 nan 8.280 nan 0.000 0.532 25 G N 0.249 109.143 108.800 0.156 0.000 2.545 25 G HA2 -0.279 3.685 3.960 0.007 0.000 0.217 25 G HA3 -0.279 3.685 3.960 0.007 0.000 0.217 25 G C 2.033 176.971 174.900 0.064 0.000 1.218 25 G CA 1.851 47.016 45.100 0.108 0.000 0.787 25 G HN 0.444 nan 8.290 nan 0.000 0.571 26 A N 0.546 123.403 122.820 0.062 0.000 1.892 26 A HA -0.166 4.158 4.320 0.007 0.000 0.218 26 A C 2.219 179.832 177.584 0.048 0.000 1.188 26 A CA 2.308 54.378 52.037 0.056 0.000 0.631 26 A CB -0.633 18.397 19.000 0.050 0.000 0.822 26 A HN 0.538 nan 8.150 nan 0.000 0.447 27 E N -0.399 119.839 120.200 0.064 0.000 2.110 27 E HA -0.114 4.240 4.350 0.007 0.000 0.193 27 E C 2.149 178.754 176.600 0.010 0.000 0.988 27 E CA 0.954 57.387 56.400 0.055 0.000 0.804 27 E CB -0.243 29.498 29.700 0.067 0.000 0.745 27 E HN 0.562 nan 8.360 nan 0.000 0.458 28 A N 0.977 123.796 122.820 -0.001 0.000 1.902 28 A HA -0.136 4.188 4.320 0.007 0.000 0.217 28 A C 2.178 179.692 177.584 -0.118 0.000 1.181 28 A CA 0.970 52.985 52.037 -0.036 0.000 0.623 28 A CB -0.573 18.428 19.000 0.002 0.000 0.818 28 A HN 0.282 nan 8.150 nan 0.000 0.443 29 L N -0.840 120.286 121.223 -0.163 0.000 2.017 29 L HA -0.209 4.135 4.340 0.007 0.000 0.208 29 L C 2.696 179.232 176.870 -0.557 0.000 1.073 29 L CA 1.886 56.464 54.840 -0.436 0.000 0.745 29 L CB -0.487 41.400 42.059 -0.287 0.000 0.894 29 L HN 0.587 nan 8.230 nan 0.000 0.432 30 E N 0.372 120.476 120.200 -0.160 0.000 2.118 30 E HA -0.247 4.107 4.350 0.007 0.000 0.195 30 E C 2.327 178.918 176.600 -0.015 0.000 0.992 30 E CA 1.179 57.591 56.400 0.020 0.000 0.804 30 E CB 0.115 29.890 29.700 0.125 0.000 0.741 30 E HN 0.390 nan 8.360 nan 0.000 0.458 31 R N -0.141 120.326 120.500 -0.055 0.000 2.092 31 R HA -0.058 4.286 4.340 0.007 0.000 0.231 31 R C 2.499 178.779 176.300 -0.034 0.000 1.119 31 R CA 1.384 57.462 56.100 -0.037 0.000 0.970 31 R CB -0.251 30.025 30.300 -0.039 0.000 0.864 31 R HN 0.310 nan 8.270 nan 0.000 0.440 32 M N 0.063 119.602 119.600 -0.102 0.000 2.086 32 M HA -0.148 4.336 4.480 0.007 0.000 0.261 32 M C 1.265 177.582 176.300 0.027 0.000 1.067 32 M CA 1.752 57.042 55.300 -0.016 0.000 1.116 32 M CB 0.011 32.494 32.600 -0.195 0.000 1.348 32 M HN 0.021 nan 8.290 nan 0.000 0.407 33 F N 0.624 120.618 119.950 0.073 0.000 2.171 33 F HA -0.167 4.363 4.527 0.006 0.000 0.300 33 F C 2.094 177.915 175.800 0.035 0.000 1.090 33 F CA 1.197 59.227 58.000 0.051 0.000 1.293 33 F CB -1.082 37.922 39.000 0.006 0.000 1.013 33 F HN 0.155 nan 8.300 nan 0.000 0.486 34 L N -1.432 119.890 121.223 0.164 0.000 2.131 34 L HA -0.119 4.225 4.340 0.007 0.000 0.206 34 L C 2.350 179.186 176.870 -0.057 0.000 1.087 34 L CA 1.039 55.912 54.840 0.056 0.000 0.767 34 L CB -0.636 41.443 42.059 0.034 0.000 0.917 34 L HN 0.020 nan 8.230 nan 0.000 0.441 35 S N -0.698 114.897 115.700 -0.175 0.000 2.395 35 S HA 0.052 4.526 4.470 0.007 0.000 0.225 35 S C 0.393 174.558 174.600 -0.725 0.000 1.027 35 S CA 0.765 58.633 58.200 -0.554 0.000 0.965 35 S CB 0.040 62.720 63.200 -0.866 0.000 0.812 35 S HN 0.203 nan 8.310 nan 0.000 0.482 36 F N 1.479 121.482 119.950 0.088 0.000 2.564 36 F HA 0.372 4.903 4.527 0.007 0.000 0.361 36 F C -2.067 173.816 175.800 0.138 0.000 1.161 36 F CA -2.187 55.870 58.000 0.096 0.000 1.198 36 F CB 1.252 40.303 39.000 0.085 0.000 1.424 36 F HN -0.037 nan 8.300 nan 0.000 0.517 37 P HA -0.187 nan 4.420 nan 0.000 0.221 37 P C 1.647 179.063 177.300 0.194 0.000 1.145 37 P CA 1.607 64.819 63.100 0.187 0.000 0.795 37 P CB -0.176 31.589 31.700 0.108 0.000 0.775 38 T N -2.568 112.109 114.554 0.204 0.000 2.881 38 T HA -0.143 4.211 4.350 0.007 0.000 0.270 38 T C 1.773 176.616 174.700 0.238 0.000 1.068 38 T CA 2.040 64.245 62.100 0.175 0.000 1.131 38 T CB -1.831 67.130 68.868 0.155 0.000 0.871 38 T HN 0.263 nan 8.240 nan 0.000 0.479 39 T N 0.006 114.765 114.554 0.343 0.000 3.007 39 T HA 0.047 4.402 4.350 0.007 0.000 0.270 39 T C 1.742 176.785 174.700 0.572 0.000 1.107 39 T CA 0.636 63.023 62.100 0.479 0.000 1.118 39 T CB -0.502 68.617 68.868 0.417 0.000 0.889 39 T HN 0.493 nan 8.240 nan 0.000 0.506 40 K N 1.380 122.006 120.400 0.377 0.000 2.362 40 K HA -0.034 4.290 4.320 0.007 0.000 0.200 40 K C 2.547 179.223 176.600 0.127 0.000 1.046 40 K CA 1.400 57.793 56.287 0.177 0.000 0.952 40 K CB -0.421 32.065 32.500 -0.024 0.000 0.753 40 K HN 0.677 nan 8.250 nan 0.000 0.466 41 T N -1.677 112.910 114.554 0.054 0.000 2.977 41 T HA -0.164 4.190 4.350 0.007 0.000 0.271 41 T C 1.380 175.907 174.700 -0.288 0.000 1.105 41 T CA 0.920 62.923 62.100 -0.161 0.000 1.116 41 T CB -0.302 68.397 68.868 -0.281 0.000 0.878 41 T HN 0.216 nan 8.240 nan 0.000 0.509 42 Y N -0.160 120.141 120.300 0.002 0.000 2.466 42 Y HA 0.451 5.006 4.550 0.007 0.000 0.272 42 Y C 0.354 175.904 175.900 -0.583 0.000 1.169 42 Y CA -0.997 56.936 58.100 -0.278 0.000 1.285 42 Y CB 0.145 38.374 38.460 -0.385 0.000 1.078 42 Y HN 0.242 nan 8.280 nan 0.000 0.523 43 F N -0.014 119.886 119.950 -0.083 0.000 2.749 43 F HA 0.326 4.857 4.527 0.007 0.000 0.380 43 F C -1.724 173.953 175.800 -0.205 0.000 1.365 43 F CA -2.046 55.743 58.000 -0.351 0.000 1.186 43 F CB 0.547 39.130 39.000 -0.695 0.000 1.080 43 F HN -0.123 nan 8.300 nan 0.000 0.513 44 P HA -0.206 nan 4.420 nan 0.000 0.220 44 P C 1.100 178.499 177.300 0.165 0.000 1.148 44 P CA 1.672 64.830 63.100 0.096 0.000 0.803 44 P CB -0.148 31.587 31.700 0.058 0.000 0.782 45 H N -2.664 116.457 119.070 0.085 0.000 2.533 45 H HA 0.266 4.826 4.556 0.006 0.000 0.271 45 H C 0.364 175.891 175.328 0.330 0.000 1.000 45 H CA -0.604 55.540 56.048 0.161 0.000 1.149 45 H CB -1.148 28.706 29.762 0.153 0.000 1.375 45 H HN 0.148 nan 8.280 nan 0.000 0.582 46 F N 1.001 120.781 119.950 -0.284 0.000 2.497 46 F HA 0.226 4.756 4.527 0.005 0.000 0.331 46 F C 0.217 175.935 175.800 -0.137 0.000 1.060 46 F CA -1.448 56.408 58.000 -0.239 0.000 0.989 46 F CB 1.693 40.541 39.000 -0.255 0.000 1.245 46 F HN -0.015 nan 8.300 nan 0.000 0.486 47 D N 2.187 122.617 120.400 0.051 0.000 2.359 47 D HA 0.215 4.859 4.640 0.007 0.000 0.230 47 D C 0.112 176.410 176.300 -0.002 0.000 1.118 47 D CA -0.008 53.992 54.000 -0.000 0.000 0.844 47 D CB 0.779 41.562 40.800 -0.027 0.000 1.059 47 D HN 0.412 nan 8.370 nan 0.000 0.493 48 L N 2.570 123.769 121.223 -0.041 0.000 2.611 48 L HA 0.086 4.430 4.340 0.007 0.000 0.229 48 L C 0.969 177.839 176.870 -0.001 0.000 1.137 48 L CA -0.221 54.560 54.840 -0.098 0.000 0.901 48 L CB -0.488 41.385 42.059 -0.310 0.000 1.098 48 L HN 0.347 nan 8.230 nan 0.000 0.456 49 S N -1.632 114.076 115.700 0.013 0.000 2.579 49 S HA -0.020 4.454 4.470 0.007 0.000 0.275 49 S C 0.065 174.706 174.600 0.068 0.000 1.345 49 S CA -0.483 57.745 58.200 0.048 0.000 1.031 49 S CB 0.484 63.703 63.200 0.031 0.000 0.892 49 S HN 0.334 nan 8.310 nan 0.000 0.529 50 H N 1.304 120.396 119.070 0.037 0.000 3.070 50 H HA 0.374 4.934 4.556 0.007 0.000 0.313 50 H C 1.563 176.911 175.328 0.034 0.000 0.997 50 H CA 1.443 57.517 56.048 0.043 0.000 1.438 50 H CB -0.370 29.413 29.762 0.034 0.000 1.455 50 H HN 1.252 nan 8.280 nan 0.000 0.575 51 G N 3.649 112.036 108.800 -0.688 0.000 2.160 51 G HA2 -0.315 3.649 3.960 0.007 0.000 0.251 51 G HA3 -0.315 3.649 3.960 0.007 0.000 0.251 51 G C 0.312 175.101 174.900 -0.184 0.000 1.008 51 G CA 0.483 45.300 45.100 -0.472 0.000 0.724 51 G HN 1.077 nan 8.290 nan 0.000 0.514 52 S N -0.456 115.173 115.700 -0.119 0.000 2.549 52 S HA 0.627 5.101 4.470 0.007 0.000 0.283 52 S C 1.742 176.291 174.600 -0.085 0.000 1.320 52 S CA 0.568 58.722 58.200 -0.077 0.000 1.058 52 S CB 1.682 64.852 63.200 -0.050 0.000 0.882 52 S HN 1.739 nan 8.310 nan 0.000 0.498 53 A N 3.234 126.000 122.820 -0.091 0.000 2.070 53 A HA -0.074 4.250 4.320 0.007 0.000 0.220 53 A C 2.269 179.773 177.584 -0.133 0.000 1.159 53 A CA 1.363 53.347 52.037 -0.089 0.000 0.656 53 A CB -0.689 18.265 19.000 -0.075 0.000 0.800 53 A HN 0.953 nan 8.150 nan 0.000 0.453 54 Q N -0.656 119.008 119.800 -0.227 0.000 2.079 54 Q HA -0.093 4.251 4.340 0.007 0.000 0.200 54 Q C 2.117 177.930 176.000 -0.311 0.000 0.974 54 Q CA 1.592 57.096 55.803 -0.498 0.000 0.840 54 Q CB -0.214 27.957 28.738 -0.944 0.000 0.898 54 Q HN 0.516 nan 8.270 nan 0.000 0.430 55 V N 1.297 121.168 119.914 -0.071 0.000 2.358 55 V HA -0.257 3.867 4.120 0.007 0.000 0.246 55 V C 2.036 178.209 176.094 0.132 0.000 1.047 55 V CA 1.692 64.097 62.300 0.175 0.000 1.035 55 V CB -0.450 31.486 31.823 0.189 0.000 0.658 55 V HN 0.291 nan 8.190 nan 0.000 0.452 56 K N 0.474 120.894 120.400 0.033 0.000 2.009 56 K HA -0.143 4.181 4.320 0.007 0.000 0.210 56 K C 2.311 178.939 176.600 0.047 0.000 1.049 56 K CA 1.675 57.977 56.287 0.024 0.000 0.929 56 K CB -0.826 31.666 32.500 -0.014 0.000 0.714 56 K HN 0.537 nan 8.250 nan 0.000 0.440 57 G N 0.589 109.408 108.800 0.032 0.000 2.442 57 G HA2 -0.315 3.649 3.960 0.007 0.000 0.219 57 G HA3 -0.315 3.649 3.960 0.007 0.000 0.219 57 G C 1.346 176.326 174.900 0.134 0.000 1.141 57 G CA 1.410 46.542 45.100 0.053 0.000 0.763 57 G HN 0.385 nan 8.290 nan 0.000 0.554 58 H N 0.676 119.813 119.070 0.112 0.000 2.423 58 H HA 0.061 4.620 4.556 0.006 0.000 0.297 58 H C 2.644 178.079 175.328 0.179 0.000 1.075 58 H CA 1.653 57.841 56.048 0.233 0.000 1.342 58 H CB -0.507 29.546 29.762 0.485 0.000 1.395 58 H HN 0.216 nan 8.280 nan 0.000 0.530 59 G N 0.484 109.334 108.800 0.083 0.000 2.440 59 G HA2 -0.362 3.602 3.960 0.007 0.000 0.218 59 G HA3 -0.362 3.602 3.960 0.007 0.000 0.218 59 G C 1.732 176.635 174.900 0.005 0.000 1.154 59 G CA 0.968 46.077 45.100 0.015 0.000 0.767 59 G HN 0.499 nan 8.290 nan 0.000 0.552 60 K N 0.576 120.991 120.400 0.025 0.000 2.009 60 K HA -0.094 4.230 4.320 0.007 0.000 0.210 60 K C 2.436 179.056 176.600 0.033 0.000 1.049 60 K CA 1.667 57.972 56.287 0.030 0.000 0.929 60 K CB -0.239 32.279 32.500 0.030 0.000 0.714 60 K HN 0.226 nan 8.250 nan 0.000 0.440 61 K N 0.107 120.521 120.400 0.023 0.000 2.044 61 K HA -0.142 4.182 4.320 0.007 0.000 0.210 61 K C 2.005 178.603 176.600 -0.004 0.000 1.049 61 K CA 1.853 58.157 56.287 0.029 0.000 0.927 61 K CB -0.193 32.351 32.500 0.073 0.000 0.713 61 K HN 0.003 nan 8.250 nan 0.000 0.443 62 V N 0.964 120.819 119.914 -0.098 0.000 2.343 62 V HA -0.264 3.860 4.120 0.007 0.000 0.247 62 V C 2.268 178.391 176.094 0.048 0.000 1.051 62 V CA 1.997 64.265 62.300 -0.054 0.000 1.036 62 V CB -0.727 31.016 31.823 -0.133 0.000 0.654 62 V HN 0.406 nan 8.190 nan 0.000 0.451 63 A N 0.252 123.131 122.820 0.098 0.000 1.865 63 A HA -0.289 4.035 4.320 0.007 0.000 0.217 63 A C 1.975 179.693 177.584 0.224 0.000 1.191 63 A CA 2.225 54.406 52.037 0.240 0.000 0.623 63 A CB -0.836 18.302 19.000 0.229 0.000 0.826 63 A HN 0.532 nan 8.150 nan 0.000 0.444 64 D N 0.094 120.581 120.400 0.145 0.000 2.133 64 D HA -0.129 4.515 4.640 0.007 0.000 0.195 64 D C 2.144 178.503 176.300 0.097 0.000 0.997 64 D CA 1.742 55.818 54.000 0.125 0.000 0.840 64 D CB -0.478 40.374 40.800 0.087 0.000 0.947 64 D HN 0.463 nan 8.370 nan 0.000 0.452 65 A N 0.275 123.135 122.820 0.068 0.000 1.930 65 A HA -0.085 4.239 4.320 0.007 0.000 0.217 65 A C 2.357 179.941 177.584 -0.001 0.000 1.175 65 A CA 0.764 52.824 52.037 0.037 0.000 0.627 65 A CB -0.643 18.380 19.000 0.038 0.000 0.815 65 A HN 0.212 nan 8.150 nan 0.000 0.443 66 L N -0.928 120.273 121.223 -0.036 0.000 2.056 66 L HA -0.149 4.195 4.340 0.007 0.000 0.207 66 L C 2.803 179.504 176.870 -0.282 0.000 1.078 66 L CA 1.713 56.439 54.840 -0.190 0.000 0.749 66 L CB -0.891 40.973 42.059 -0.325 0.000 0.901 66 L HN 0.341 nan 8.230 nan 0.000 0.433 67 T N -0.435 114.047 114.554 -0.120 0.000 2.652 67 T HA -0.233 4.121 4.350 0.007 0.000 0.267 67 T C 1.685 176.413 174.700 0.048 0.000 1.039 67 T CA 2.001 64.118 62.100 0.028 0.000 1.153 67 T CB -0.336 68.710 68.868 0.296 0.000 0.863 67 T HN 0.288 nan 8.240 nan 0.000 0.428 68 N N 1.162 119.915 118.700 0.090 0.000 2.149 68 N HA -0.051 4.693 4.740 0.007 0.000 0.188 68 N C 1.790 177.443 175.510 0.238 0.000 1.019 68 N CA 1.440 54.589 53.050 0.166 0.000 0.857 68 N CB -0.376 38.171 38.487 0.100 0.000 0.997 68 N HN 0.377 nan 8.380 nan 0.000 0.426 69 A N -0.405 122.492 122.820 0.127 0.000 1.968 69 A HA 0.004 4.328 4.320 0.007 0.000 0.217 69 A C 2.357 180.082 177.584 0.235 0.000 1.169 69 A CA 1.206 53.342 52.037 0.165 0.000 0.638 69 A CB -0.602 18.445 19.000 0.079 0.000 0.812 69 A HN 0.175 nan 8.150 nan 0.000 0.446 70 V N -0.166 119.805 119.914 0.096 0.000 2.358 70 V HA -0.203 3.921 4.120 0.007 0.000 0.246 70 V C 3.045 179.112 176.094 -0.045 0.000 1.047 70 V CA 1.771 64.008 62.300 -0.106 0.000 1.035 70 V CB -1.117 30.522 31.823 -0.307 0.000 0.658 70 V HN 0.588 nan 8.190 nan 0.000 0.452 71 A N -0.382 122.430 122.820 -0.014 0.000 1.940 71 A HA -0.213 4.111 4.320 0.007 0.000 0.219 71 A C 1.534 178.926 177.584 -0.319 0.000 1.176 71 A CA 1.883 53.845 52.037 -0.124 0.000 0.631 71 A CB -0.567 18.387 19.000 -0.077 0.000 0.814 71 A HN 0.754 nan 8.150 nan 0.000 0.446 72 H N -1.934 117.151 119.070 0.025 0.000 2.502 72 H HA 0.361 4.924 4.556 0.012 0.000 0.268 72 H C 1.003 176.357 175.328 0.043 0.000 1.177 72 H CA -0.028 56.036 56.048 0.027 0.000 0.961 72 H CB 0.244 30.019 29.762 0.022 0.000 1.737 72 H HN 0.114 nan 8.280 nan 0.000 0.569 73 V N 0.178 120.155 119.914 0.104 0.000 2.546 73 V HA -0.261 3.863 4.120 0.007 0.000 0.254 73 V C 1.414 177.566 176.094 0.096 0.000 1.076 73 V CA 2.165 64.540 62.300 0.125 0.000 1.087 73 V CB 0.049 31.901 31.823 0.049 0.000 0.674 73 V HN 0.592 nan 8.190 nan 0.000 0.470 74 D N -0.795 119.645 120.400 0.068 0.000 2.249 74 D HA -0.037 4.607 4.640 0.007 0.000 0.205 74 D C 0.973 177.309 176.300 0.059 0.000 0.962 74 D CA 1.110 55.141 54.000 0.051 0.000 0.860 74 D CB 0.121 40.938 40.800 0.029 0.000 0.955 74 D HN 0.503 nan 8.370 nan 0.000 0.505 75 D N -0.470 119.985 120.400 0.090 0.000 2.895 75 D HA 0.162 4.806 4.640 0.007 0.000 0.350 75 D C 1.521 177.861 176.300 0.066 0.000 1.389 75 D CA -0.117 53.930 54.000 0.079 0.000 0.812 75 D CB 0.075 40.941 40.800 0.110 0.000 1.164 75 D HN -0.124 nan 8.370 nan 0.000 0.455 76 M N 0.283 119.915 119.600 0.054 0.000 2.073 76 M HA -0.101 4.383 4.480 0.007 0.000 0.258 76 M C -0.758 175.526 176.300 -0.026 0.000 1.070 76 M CA 1.882 57.193 55.300 0.017 0.000 1.103 76 M CB -1.171 31.427 32.600 -0.003 0.000 1.321 76 M HN 0.101 nan 8.290 nan 0.000 0.405 77 P HA -0.145 nan 4.420 nan 0.000 0.216 77 P C 0.515 177.795 177.300 -0.033 0.000 1.154 77 P CA 1.627 64.706 63.100 -0.036 0.000 0.865 77 P CB -0.280 31.404 31.700 -0.026 0.000 0.789 78 N N -0.966 117.719 118.700 -0.025 0.000 2.251 78 N HA 0.004 4.748 4.740 0.007 0.000 0.181 78 N C 1.791 177.259 175.510 -0.072 0.000 1.019 78 N CA 1.040 54.070 53.050 -0.032 0.000 0.862 78 N CB -0.711 37.769 38.487 -0.012 0.000 0.992 78 N HN -0.019 nan 8.380 nan 0.000 0.429 79 A N 0.314 123.070 122.820 -0.106 0.000 2.019 79 A HA 0.002 4.326 4.320 0.007 0.000 0.219 79 A C 1.421 178.922 177.584 -0.138 0.000 1.164 79 A CA 1.034 52.934 52.037 -0.228 0.000 0.644 79 A CB -0.383 18.390 19.000 -0.379 0.000 0.805 79 A HN 0.246 nan 8.150 nan 0.000 0.449 80 L N 0.194 121.368 121.223 -0.081 0.000 2.818 80 L HA 0.081 4.425 4.340 0.007 0.000 0.243 80 L C 2.177 179.029 176.870 -0.031 0.000 1.185 80 L CA 0.492 55.299 54.840 -0.054 0.000 0.988 80 L CB -0.017 42.003 42.059 -0.065 0.000 1.292 80 L HN 0.460 nan 8.230 nan 0.000 0.519 81 S N 1.355 117.038 115.700 -0.029 0.000 2.369 81 S HA -0.335 4.139 4.470 0.007 0.000 0.225 81 S C 2.238 176.847 174.600 0.014 0.000 1.043 81 S CA 1.479 59.674 58.200 -0.008 0.000 1.074 81 S CB -0.399 62.797 63.200 -0.006 0.000 0.962 81 S HN 0.411 nan 8.310 nan 0.000 0.433 82 A N 1.608 124.439 122.820 0.019 0.000 1.892 82 A HA -0.004 4.321 4.320 0.007 0.000 0.218 82 A C 2.354 179.978 177.584 0.067 0.000 1.188 82 A CA 1.855 53.916 52.037 0.039 0.000 0.631 82 A CB -1.001 18.018 19.000 0.031 0.000 0.822 82 A HN 0.528 nan 8.150 nan 0.000 0.447 83 L N -0.078 121.193 121.223 0.079 0.000 2.141 83 L HA -0.099 4.245 4.340 0.007 0.000 0.209 83 L C 2.775 179.768 176.870 0.205 0.000 1.094 83 L CA 1.859 56.799 54.840 0.166 0.000 0.763 83 L CB -0.259 41.878 42.059 0.129 0.000 0.908 83 L HN 0.354 nan 8.230 nan 0.000 0.437 84 S N -0.795 114.951 115.700 0.076 0.000 2.383 84 S HA -0.172 4.302 4.470 0.007 0.000 0.227 84 S C 1.535 176.149 174.600 0.023 0.000 1.026 84 S CA 1.173 59.396 58.200 0.038 0.000 0.981 84 S CB -0.335 62.854 63.200 -0.019 0.000 0.818 84 S HN 0.434 nan 8.310 nan 0.000 0.472 85 D N 1.513 121.922 120.400 0.015 0.000 2.077 85 D HA -0.066 4.578 4.640 0.007 0.000 0.193 85 D C 2.001 178.281 176.300 -0.033 0.000 0.989 85 D CA 0.782 54.776 54.000 -0.011 0.000 0.831 85 D CB -0.646 40.206 40.800 0.086 0.000 0.979 85 D HN 0.223 nan 8.370 nan 0.000 0.449 86 L N 0.692 121.942 121.223 0.044 0.000 1.997 86 L HA -0.249 4.095 4.340 0.007 0.000 0.216 86 L C 2.114 178.943 176.870 -0.069 0.000 1.074 86 L CA 2.060 56.900 54.840 0.001 0.000 0.763 86 L CB -0.825 41.241 42.059 0.012 0.000 0.890 86 L HN 0.109 nan 8.230 nan 0.000 0.434 87 H N -0.619 118.459 119.070 0.012 0.000 2.357 87 H HA 0.052 4.610 4.556 0.004 0.000 0.301 87 H C 2.147 177.386 175.328 -0.148 0.000 1.082 87 H CA 1.526 57.612 56.048 0.064 0.000 1.342 87 H CB -0.457 29.480 29.762 0.292 0.000 1.389 87 H HN 0.537 nan 8.280 nan 0.000 0.511 88 A N 0.306 123.010 122.820 -0.193 0.000 1.897 88 A HA -0.141 4.183 4.320 0.007 0.000 0.215 88 A C 1.445 178.660 177.584 -0.615 0.000 1.181 88 A CA 1.581 53.198 52.037 -0.700 0.000 0.620 88 A CB -0.163 18.453 19.000 -0.640 0.000 0.821 88 A HN 0.461 nan 8.150 nan 0.000 0.443 89 H N -1.681 117.299 119.070 -0.151 0.000 2.639 89 H HA 0.181 4.739 4.556 0.003 0.000 0.267 89 H C 1.733 176.999 175.328 -0.104 0.000 0.958 89 H CA 1.235 57.212 56.048 -0.119 0.000 1.221 89 H CB 0.318 30.039 29.762 -0.068 0.000 1.446 89 H HN 0.641 nan 8.280 nan 0.000 0.512 90 K N 0.837 121.221 120.400 -0.027 0.000 2.324 90 K HA 0.126 4.450 4.320 0.007 0.000 0.222 90 K C 1.859 178.407 176.600 -0.087 0.000 1.107 90 K CA 0.037 56.296 56.287 -0.048 0.000 0.873 90 K CB 0.172 32.643 32.500 -0.048 0.000 1.270 90 K HN -0.040 nan 8.250 nan 0.000 0.456 91 L N 1.142 122.286 121.223 -0.131 0.000 2.017 91 L HA -0.029 4.316 4.340 0.007 0.000 0.208 91 L C 0.679 177.517 176.870 -0.054 0.000 1.073 91 L CA 1.220 55.978 54.840 -0.137 0.000 0.745 91 L CB -0.447 41.441 42.059 -0.285 0.000 0.894 91 L HN 0.349 nan 8.230 nan 0.000 0.432 92 R N -0.595 119.856 120.500 -0.082 0.000 3.416 92 R HA -0.142 4.202 4.340 0.007 0.000 0.263 92 R C -0.544 175.839 176.300 0.139 0.000 1.053 92 R CA -0.156 55.895 56.100 -0.081 0.000 0.705 92 R CB -2.146 28.103 30.300 -0.085 0.000 1.124 92 R HN 0.121 nan 8.270 nan 0.000 0.444 93 V N 0.906 120.924 119.914 0.174 0.000 2.655 93 V HA -0.014 4.110 4.120 0.007 0.000 0.300 93 V C 1.248 177.503 176.094 0.270 0.000 1.044 93 V CA -0.040 62.207 62.300 -0.088 0.000 1.095 93 V CB 1.098 32.709 31.823 -0.353 0.000 0.952 93 V HN 0.195 nan 8.190 nan 0.000 0.485 94 D N 5.668 126.197 120.400 0.215 0.000 2.425 94 D HA 0.070 4.714 4.640 0.007 0.000 0.247 94 D C -1.604 174.826 176.300 0.217 0.000 1.147 94 D CA -1.302 52.862 54.000 0.273 0.000 0.879 94 D CB 1.930 42.888 40.800 0.263 0.000 1.179 94 D HN 0.264 nan 8.370 nan 0.000 0.456 95 P HA -0.154 nan 4.420 nan 0.000 0.218 95 P C 1.538 178.914 177.300 0.127 0.000 1.146 95 P CA 0.496 63.636 63.100 0.067 0.000 0.813 95 P CB 0.302 31.901 31.700 -0.170 0.000 0.778 96 V N -0.327 119.635 119.914 0.080 0.000 2.469 96 V HA -0.275 3.849 4.120 0.007 0.000 0.251 96 V C 1.735 177.838 176.094 0.015 0.000 1.064 96 V CA 2.113 64.435 62.300 0.036 0.000 1.066 96 V CB -1.518 30.322 31.823 0.029 0.000 0.667 96 V HN 0.189 nan 8.190 nan 0.000 0.461 97 N N -0.205 118.505 118.700 0.016 0.000 2.289 97 N HA -0.108 4.636 4.740 0.007 0.000 0.184 97 N C 1.563 176.973 175.510 -0.167 0.000 1.016 97 N CA 1.128 54.116 53.050 -0.103 0.000 0.872 97 N CB -0.320 38.056 38.487 -0.185 0.000 0.973 97 N HN 0.465 nan 8.380 nan 0.000 0.433 98 F N 1.368 121.247 119.950 -0.118 0.000 2.171 98 F HA -0.062 4.469 4.527 0.006 0.000 0.300 98 F C 1.971 177.705 175.800 -0.110 0.000 1.090 98 F CA 0.954 58.880 58.000 -0.124 0.000 1.293 98 F CB -0.066 38.834 39.000 -0.166 0.000 1.013 98 F HN -0.021 nan 8.300 nan 0.000 0.486 99 K N 0.272 120.695 120.400 0.037 0.000 2.148 99 K HA -0.090 4.234 4.320 0.007 0.000 0.204 99 K C 1.880 178.427 176.600 -0.088 0.000 1.050 99 K CA 1.113 57.386 56.287 -0.024 0.000 0.942 99 K CB -0.315 32.151 32.500 -0.057 0.000 0.724 99 K HN 0.323 nan 8.250 nan 0.000 0.446 100 L N 0.807 121.910 121.223 -0.199 0.000 2.044 100 L HA -0.107 4.237 4.340 0.007 0.000 0.205 100 L C 2.458 179.269 176.870 -0.099 0.000 1.075 100 L CA 0.839 55.462 54.840 -0.361 0.000 0.747 100 L CB -0.517 41.176 42.059 -0.610 0.000 0.903 100 L HN 0.167 nan 8.230 nan 0.000 0.435 101 L N -0.472 120.705 121.223 -0.077 0.000 2.046 101 L HA -0.192 4.152 4.340 0.007 0.000 0.208 101 L C 2.753 179.636 176.870 0.023 0.000 1.077 101 L CA 1.338 56.155 54.840 -0.038 0.000 0.747 101 L CB -0.108 41.901 42.059 -0.083 0.000 0.896 101 L HN 0.276 nan 8.230 nan 0.000 0.432 102 S N -1.007 114.715 115.700 0.037 0.000 2.359 102 S HA -0.319 4.155 4.470 0.007 0.000 0.223 102 S C 1.792 176.465 174.600 0.122 0.000 1.039 102 S CA 1.802 60.048 58.200 0.077 0.000 1.042 102 S CB -0.557 62.686 63.200 0.070 0.000 0.915 102 S HN 0.636 nan 8.310 nan 0.000 0.439 103 H N 0.544 119.640 119.070 0.043 0.000 2.319 103 H HA -0.130 4.430 4.556 0.006 0.000 0.297 103 H C 2.152 177.531 175.328 0.085 0.000 1.097 103 H CA 1.995 58.091 56.048 0.080 0.000 1.285 103 H CB -0.805 29.006 29.762 0.082 0.000 1.368 103 H HN 0.389 nan 8.280 nan 0.000 0.495 104 C N -0.174 119.140 119.300 0.022 0.000 2.419 104 C HA -0.057 4.407 4.460 0.007 0.000 0.281 104 C C 2.767 177.714 174.990 -0.072 0.000 1.336 104 C CA 0.719 59.708 59.018 -0.049 0.000 1.770 104 C CB -1.170 26.604 27.740 0.056 0.000 1.929 104 C HN 0.568 nan 8.230 nan 0.000 0.509 105 L N 0.064 121.282 121.223 -0.009 0.000 2.131 105 L HA 0.059 4.403 4.340 0.007 0.000 0.206 105 L C 2.251 179.124 176.870 0.005 0.000 1.087 105 L CA 1.549 56.413 54.840 0.040 0.000 0.767 105 L CB -0.721 41.402 42.059 0.107 0.000 0.917 105 L HN 0.288 nan 8.230 nan 0.000 0.441 106 L N -2.099 119.112 121.223 -0.021 0.000 2.027 106 L HA -0.200 4.144 4.340 0.007 0.000 0.206 106 L C 2.430 179.101 176.870 -0.330 0.000 1.074 106 L CA 0.914 55.710 54.840 -0.074 0.000 0.745 106 L CB -0.652 41.429 42.059 0.037 0.000 0.898 106 L HN 0.030 nan 8.230 nan 0.000 0.433 107 V N -0.221 119.496 119.914 -0.329 0.000 2.282 107 V HA -0.351 3.773 4.120 0.007 0.000 0.249 107 V C 2.580 178.481 176.094 -0.321 0.000 1.057 107 V CA 2.515 64.599 62.300 -0.360 0.000 1.032 107 V CB -0.905 30.707 31.823 -0.352 0.000 0.645 107 V HN 0.519 nan 8.190 nan 0.000 0.447 108 T N 0.238 114.657 114.554 -0.225 0.000 2.720 108 T HA -0.149 4.205 4.350 0.007 0.000 0.268 108 T C 1.854 176.415 174.700 -0.232 0.000 1.037 108 T CA 1.625 63.622 62.100 -0.172 0.000 1.144 108 T CB -0.289 68.512 68.868 -0.112 0.000 0.864 108 T HN 0.318 nan 8.240 nan 0.000 0.444 109 L N 0.594 121.658 121.223 -0.264 0.000 2.056 109 L HA -0.024 4.320 4.340 0.007 0.000 0.207 109 L C 3.097 179.698 176.870 -0.448 0.000 1.078 109 L CA 1.027 55.712 54.840 -0.257 0.000 0.749 109 L CB -0.746 41.277 42.059 -0.059 0.000 0.901 109 L HN 0.245 nan 8.230 nan 0.000 0.433 110 A N 0.409 122.726 122.820 -0.837 0.000 1.892 110 A HA -0.245 4.079 4.320 0.007 0.000 0.218 110 A C 2.495 179.796 177.584 -0.471 0.000 1.188 110 A CA 2.006 53.425 52.037 -1.030 0.000 0.631 110 A CB -0.780 17.504 19.000 -1.194 0.000 0.822 110 A HN 0.410 nan 8.150 nan 0.000 0.447 111 A N -2.114 120.457 122.820 -0.414 0.000 2.067 111 A HA -0.133 4.191 4.320 0.007 0.000 0.219 111 A C 1.923 179.200 177.584 -0.511 0.000 1.158 111 A CA 1.543 53.331 52.037 -0.414 0.000 0.661 111 A CB -0.616 18.114 19.000 -0.449 0.000 0.801 111 A HN 0.723 nan 8.150 nan 0.000 0.452 112 H N -2.048 116.811 119.070 -0.352 0.000 2.855 112 H HA 0.330 4.891 4.556 0.007 0.000 0.259 112 H C -0.168 175.048 175.328 -0.187 0.000 0.972 112 H CA 0.240 56.090 56.048 -0.330 0.000 1.213 112 H CB 0.519 29.884 29.762 -0.663 0.000 1.451 112 H HN 0.314 nan 8.280 nan 0.000 0.484 113 L N 3.159 124.353 121.223 -0.049 0.000 2.732 113 L HA 0.205 4.549 4.340 0.007 0.000 0.246 113 L C -1.701 175.199 176.870 0.051 0.000 1.407 113 L CA -1.361 53.494 54.840 0.025 0.000 0.861 113 L CB 1.457 43.560 42.059 0.073 0.000 1.161 113 L HN -0.057 nan 8.230 nan 0.000 0.510 114 P HA -0.267 nan 4.420 nan 0.000 0.213 114 P C 1.492 178.839 177.300 0.079 0.000 1.170 114 P CA 1.894 65.015 63.100 0.035 0.000 0.902 114 P CB 0.453 32.147 31.700 -0.010 0.000 0.789 115 A N 0.046 122.898 122.820 0.053 0.000 1.972 115 A HA -0.189 4.136 4.320 0.007 0.000 0.219 115 A C 1.956 179.582 177.584 0.070 0.000 1.169 115 A CA 1.898 53.966 52.037 0.051 0.000 0.635 115 A CB -1.095 17.925 19.000 0.033 0.000 0.810 115 A HN 0.200 nan 8.150 nan 0.000 0.446 116 E N -1.632 118.625 120.200 0.094 0.000 2.442 116 E HA 0.122 4.476 4.350 0.007 0.000 0.195 116 E C 0.302 176.990 176.600 0.148 0.000 1.030 116 E CA -0.052 56.409 56.400 0.103 0.000 0.869 116 E CB -0.143 29.616 29.700 0.099 0.000 0.857 116 E HN 0.540 nan 8.360 nan 0.000 0.505 117 F N 2.765 122.723 119.950 0.014 0.000 2.733 117 F HA 0.123 4.653 4.527 0.006 0.000 0.344 117 F C 0.394 176.216 175.800 0.038 0.000 1.179 117 F CA -0.566 57.443 58.000 0.016 0.000 1.316 117 F CB -0.580 38.406 39.000 -0.024 0.000 1.577 117 F HN -0.194 nan 8.300 nan 0.000 0.591 118 T N 0.178 114.656 114.554 -0.126 0.000 2.828 118 T HA 0.223 4.577 4.350 0.007 0.000 0.290 118 T C -1.526 173.039 174.700 -0.225 0.000 1.019 118 T CA -1.537 60.492 62.100 -0.118 0.000 1.031 118 T CB 1.285 70.121 68.868 -0.054 0.000 1.001 118 T HN 0.092 nan 8.240 nan 0.000 0.531 119 P HA -0.089 nan 4.420 nan 0.000 0.216 119 P C 1.608 178.832 177.300 -0.128 0.000 1.153 119 P CA 1.753 64.786 63.100 -0.113 0.000 0.858 119 P CB -0.302 31.361 31.700 -0.061 0.000 0.789 120 A N -1.017 121.746 122.820 -0.096 0.000 1.968 120 A HA -0.096 4.228 4.320 0.007 0.000 0.217 120 A C 2.275 179.813 177.584 -0.076 0.000 1.169 120 A CA 1.410 53.403 52.037 -0.074 0.000 0.638 120 A CB -1.496 17.475 19.000 -0.047 0.000 0.812 120 A HN 0.047 nan 8.150 nan 0.000 0.446 121 V N -0.709 119.140 119.914 -0.109 0.000 2.453 121 V HA -0.236 3.888 4.120 0.007 0.000 0.247 121 V C 2.336 178.362 176.094 -0.113 0.000 1.048 121 V CA 1.999 64.245 62.300 -0.089 0.000 1.049 121 V CB -1.010 30.772 31.823 -0.068 0.000 0.672 121 V HN 0.854 nan 8.190 nan 0.000 0.457 122 H N 0.421 119.210 119.070 -0.469 0.000 2.319 122 H HA -0.196 4.363 4.556 0.006 0.000 0.299 122 H C 2.263 177.513 175.328 -0.129 0.000 1.092 122 H CA 1.472 57.205 56.048 -0.525 0.000 1.302 122 H CB 0.131 29.443 29.762 -0.751 0.000 1.373 122 H HN 0.417 nan 8.280 nan 0.000 0.497 123 A N 0.166 122.957 122.820 -0.048 0.000 1.877 123 A HA -0.178 4.146 4.320 0.007 0.000 0.216 123 A C 2.619 180.223 177.584 0.032 0.000 1.186 123 A CA 1.785 53.791 52.037 -0.052 0.000 0.620 123 A CB -0.882 18.067 19.000 -0.084 0.000 0.822 123 A HN 0.490 nan 8.150 nan 0.000 0.443 124 S N -0.186 115.536 115.700 0.037 0.000 2.353 124 S HA -0.124 4.350 4.470 0.007 0.000 0.222 124 S C 1.877 176.560 174.600 0.140 0.000 1.035 124 S CA 1.541 59.780 58.200 0.065 0.000 1.025 124 S CB -0.518 62.701 63.200 0.031 0.000 0.902 124 S HN 0.491 nan 8.310 nan 0.000 0.440 125 L N 1.036 122.362 121.223 0.172 0.000 2.042 125 L HA -0.203 4.141 4.340 0.007 0.000 0.210 125 L C 2.382 179.429 176.870 0.296 0.000 1.076 125 L CA 1.559 56.563 54.840 0.272 0.000 0.749 125 L CB -0.606 41.642 42.059 0.315 0.000 0.893 125 L HN 0.294 nan 8.230 nan 0.000 0.432 126 D N 0.156 120.708 120.400 0.252 0.000 2.092 126 D HA -0.208 4.436 4.640 0.007 0.000 0.193 126 D C 2.150 178.533 176.300 0.137 0.000 0.994 126 D CA 1.485 55.608 54.000 0.205 0.000 0.828 126 D CB 0.121 41.035 40.800 0.190 0.000 0.963 126 D HN 0.130 nan 8.370 nan 0.000 0.450 127 K N -0.831 119.641 120.400 0.121 0.000 2.103 127 K HA -0.139 4.185 4.320 0.007 0.000 0.207 127 K C 2.075 178.737 176.600 0.103 0.000 1.048 127 K CA 0.897 57.235 56.287 0.085 0.000 0.930 127 K CB -0.327 32.217 32.500 0.072 0.000 0.716 127 K HN 0.204 nan 8.250 nan 0.000 0.444 128 F N 1.847 121.803 119.950 0.011 0.000 2.075 128 F HA -0.143 4.387 4.527 0.006 0.000 0.297 128 F C 1.721 177.508 175.800 -0.021 0.000 1.113 128 F CA 1.360 59.354 58.000 -0.010 0.000 1.218 128 F CB -0.274 38.721 39.000 -0.009 0.000 0.984 128 F HN -0.136 nan 8.300 nan 0.000 0.472 129 L N -0.114 121.068 121.223 -0.068 0.000 2.141 129 L HA -0.150 4.194 4.340 0.007 0.000 0.209 129 L C 2.752 179.525 176.870 -0.163 0.000 1.094 129 L CA 0.999 55.732 54.840 -0.179 0.000 0.763 129 L CB -1.183 40.886 42.059 0.017 0.000 0.908 129 L HN 0.274 nan 8.230 nan 0.000 0.437 130 A N -0.533 122.236 122.820 -0.085 0.000 1.898 130 A HA -0.172 4.152 4.320 0.007 0.000 0.216 130 A C 2.521 180.016 177.584 -0.149 0.000 1.181 130 A CA 1.956 53.941 52.037 -0.087 0.000 0.620 130 A CB -0.537 18.439 19.000 -0.040 0.000 0.819 130 A HN 0.353 nan 8.150 nan 0.000 0.442 131 S N -0.395 115.206 115.700 -0.164 0.000 2.356 131 S HA -0.140 4.334 4.470 0.007 0.000 0.223 131 S C 1.887 176.332 174.600 -0.258 0.000 1.032 131 S CA 1.445 59.538 58.200 -0.179 0.000 1.005 131 S CB -0.505 62.620 63.200 -0.126 0.000 0.867 131 S HN 0.328 nan 8.310 nan 0.000 0.449 132 V N 1.557 121.241 119.914 -0.384 0.000 2.343 132 V HA -0.166 3.958 4.120 0.007 0.000 0.247 132 V C 2.447 178.352 176.094 -0.316 0.000 1.051 132 V CA 1.824 63.888 62.300 -0.393 0.000 1.036 132 V CB -0.806 30.672 31.823 -0.575 0.000 0.654 132 V HN 0.424 nan 8.190 nan 0.000 0.451 133 S N -0.586 114.941 115.700 -0.289 0.000 2.356 133 S HA -0.207 4.267 4.470 0.007 0.000 0.223 133 S C 2.094 176.404 174.600 -0.483 0.000 1.032 133 S CA 1.982 59.965 58.200 -0.362 0.000 1.005 133 S CB -0.397 62.681 63.200 -0.203 0.000 0.867 133 S HN 0.682 nan 8.310 nan 0.000 0.449 134 T N 2.044 116.400 114.554 -0.330 0.000 2.684 134 T HA -0.082 4.272 4.350 0.007 0.000 0.267 134 T C 1.927 176.456 174.700 -0.286 0.000 1.036 134 T CA 1.364 63.293 62.100 -0.286 0.000 1.148 134 T CB -0.458 68.298 68.868 -0.188 0.000 0.863 134 T HN 0.170 nan 8.240 nan 0.000 0.436 135 V N 1.530 121.291 119.914 -0.255 0.000 2.295 135 V HA -0.097 4.027 4.120 0.007 0.000 0.246 135 V C 2.480 178.430 176.094 -0.241 0.000 1.049 135 V CA 1.421 63.597 62.300 -0.206 0.000 1.024 135 V CB -0.605 31.117 31.823 -0.168 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.631 121.646 121.223 -0.346 0.000 2.353 136 L HA -0.102 4.242 4.340 0.007 0.000 0.220 136 L C 2.185 178.785 176.870 -0.449 0.000 1.133 136 L CA 1.960 56.564 54.840 -0.394 0.000 0.798 136 L CB -0.711 41.050 42.059 -0.496 0.000 0.922 136 L HN 0.641 nan 8.230 nan 0.000 0.445 137 T N -5.860 108.340 114.554 -0.591 0.000 3.085 137 T HA 0.036 4.390 4.350 0.007 0.000 0.264 137 T C 1.694 176.188 174.700 -0.342 0.000 1.019 137 T CA 0.380 62.045 62.100 -0.725 0.000 0.910 137 T CB 0.243 68.479 68.868 -1.053 0.000 1.059 137 T HN 0.270 nan 8.240 nan 0.000 0.542 138 S N 2.140 117.721 115.700 -0.197 0.000 2.423 138 S HA 0.012 4.486 4.470 0.007 0.000 0.231 138 S C 1.498 176.094 174.600 -0.006 0.000 1.014 138 S CA 0.310 58.451 58.200 -0.099 0.000 0.965 138 S CB -0.489 62.654 63.200 -0.095 0.000 0.785 138 S HN 0.588 nan 8.310 nan 0.000 0.495 139 K N -0.102 120.324 120.400 0.044 0.000 2.493 139 K HA 0.291 4.615 4.320 0.007 0.000 0.207 139 K C 0.362 177.021 176.600 0.098 0.000 1.033 139 K CA -0.229 56.092 56.287 0.056 0.000 1.161 139 K CB -0.113 32.386 32.500 -0.001 0.000 0.873 139 K HN 0.428 nan 8.250 nan 0.000 0.491 140 Y N 1.812 122.061 120.300 -0.084 0.000 2.274 140 Y HA -0.219 4.335 4.550 0.005 0.000 0.290 140 Y C 1.057 176.960 175.900 0.006 0.000 1.145 140 Y CA 0.634 58.702 58.100 -0.054 0.000 1.203 140 Y CB 0.331 38.759 38.460 -0.053 0.000 0.984 140 Y HN 0.178 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.588 120.500 0.147 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535