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 1y0w_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 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 3.975 125.211 121.223 0.022 0.000 2.418 2 L HA 0.401 4.745 4.340 0.008 0.000 0.274 2 L C 0.958 177.838 176.870 0.017 0.000 1.135 2 L CA 0.338 55.197 54.840 0.032 0.000 0.870 2 L CB 1.160 43.254 42.059 0.058 0.000 1.154 2 L HN 0.877 nan 8.230 nan 0.000 0.462 3 S N 3.354 119.061 115.700 0.011 0.000 2.645 3 S HA 0.343 4.818 4.470 0.008 0.000 0.266 3 S C -1.806 172.795 174.600 0.001 0.000 1.258 3 S CA -1.190 57.012 58.200 0.004 0.000 0.990 3 S CB 1.200 64.400 63.200 -0.000 0.000 0.967 3 S HN 0.367 nan 8.310 nan 0.000 0.556 4 P HA -0.060 nan 4.420 nan 0.000 0.215 4 P C 1.601 178.895 177.300 -0.009 0.000 1.153 4 P CA 2.032 65.128 63.100 -0.006 0.000 0.853 4 P CB -0.283 31.413 31.700 -0.006 0.000 0.788 5 A N -0.198 122.617 122.820 -0.008 0.000 1.902 5 A HA -0.230 4.095 4.320 0.008 0.000 0.217 5 A C 2.017 179.594 177.584 -0.012 0.000 1.181 5 A CA 2.035 54.066 52.037 -0.010 0.000 0.623 5 A CB -1.388 17.606 19.000 -0.010 0.000 0.818 5 A HN 0.107 nan 8.150 nan 0.000 0.443 6 D N -0.043 120.352 120.400 -0.008 0.000 2.097 6 D HA -0.141 4.504 4.640 0.008 0.000 0.195 6 D C 1.931 178.215 176.300 -0.028 0.000 0.989 6 D CA 1.537 55.533 54.000 -0.006 0.000 0.827 6 D CB -0.291 40.518 40.800 0.015 0.000 0.966 6 D HN 0.519 nan 8.370 nan 0.000 0.456 7 K N 0.127 120.511 120.400 -0.026 0.000 2.057 7 K HA -0.077 4.248 4.320 0.008 0.000 0.207 7 K C 2.230 178.794 176.600 -0.059 0.000 1.049 7 K CA 1.255 57.511 56.287 -0.051 0.000 0.931 7 K CB -0.233 32.249 32.500 -0.030 0.000 0.714 7 K HN 0.042 nan 8.250 nan 0.000 0.440 8 T N 1.416 115.949 114.554 -0.035 0.000 2.746 8 T HA -0.102 4.253 4.350 0.008 0.000 0.267 8 T C 1.604 176.289 174.700 -0.025 0.000 1.039 8 T CA 1.340 63.424 62.100 -0.026 0.000 1.142 8 T CB -0.262 68.597 68.868 -0.016 0.000 0.866 8 T HN 0.185 nan 8.240 nan 0.000 0.444 9 N N 0.866 119.551 118.700 -0.026 0.000 2.084 9 N HA -0.063 4.682 4.740 0.008 0.000 0.190 9 N C 1.970 177.467 175.510 -0.023 0.000 1.030 9 N CA 0.783 53.823 53.050 -0.017 0.000 0.849 9 N CB -0.788 37.689 38.487 -0.017 0.000 1.012 9 N HN 0.192 nan 8.380 nan 0.000 0.423 10 V N 1.524 121.391 119.914 -0.078 0.000 2.307 10 V HA -0.195 3.930 4.120 0.008 0.000 0.245 10 V C 2.189 178.223 176.094 -0.101 0.000 1.045 10 V CA 1.473 63.674 62.300 -0.164 0.000 1.024 10 V CB -0.369 31.187 31.823 -0.444 0.000 0.651 10 V HN 0.302 nan 8.190 nan 0.000 0.449 11 K N 0.176 120.522 120.400 -0.089 0.000 2.032 11 K HA -0.193 4.131 4.320 0.008 0.000 0.209 11 K C 2.315 178.945 176.600 0.051 0.000 1.048 11 K CA 1.613 57.892 56.287 -0.014 0.000 0.927 11 K CB -0.472 32.014 32.500 -0.025 0.000 0.712 11 K HN 0.483 nan 8.250 nan 0.000 0.441 12 A N 1.507 124.347 122.820 0.033 0.000 1.858 12 A HA -0.166 4.159 4.320 0.008 0.000 0.216 12 A C 2.403 180.033 177.584 0.077 0.000 1.190 12 A CA 2.045 54.109 52.037 0.045 0.000 0.617 12 A CB -0.920 18.098 19.000 0.030 0.000 0.827 12 A HN 0.355 nan 8.150 nan 0.000 0.443 13 A N -1.723 121.156 122.820 0.099 0.000 1.883 13 A HA -0.221 4.104 4.320 0.008 0.000 0.217 13 A C 2.173 179.865 177.584 0.179 0.000 1.186 13 A CA 1.450 53.574 52.037 0.144 0.000 0.624 13 A CB -0.951 18.158 19.000 0.182 0.000 0.822 13 A HN 0.833 nan 8.150 nan 0.000 0.444 14 W N 0.594 121.895 121.300 0.003 0.000 2.402 14 W HA -0.102 4.563 4.660 0.009 0.000 0.286 14 W C 2.137 178.665 176.519 0.014 0.000 1.221 14 W CA 1.203 58.556 57.345 0.013 0.000 1.257 14 W CB -0.303 29.136 29.460 -0.034 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 G N 0.805 109.676 108.800 0.117 0.000 2.442 15 G HA2 -0.281 3.684 3.960 0.008 0.000 0.219 15 G HA3 -0.281 3.684 3.960 0.008 0.000 0.219 15 G C 1.596 176.474 174.900 -0.036 0.000 1.141 15 G CA 0.727 45.846 45.100 0.033 0.000 0.763 15 G HN 0.106 nan 8.290 nan 0.000 0.554 16 K N 0.170 120.559 120.400 -0.019 0.000 2.228 16 K HA 0.100 4.424 4.320 0.008 0.000 0.202 16 K C 2.557 179.122 176.600 -0.059 0.000 1.051 16 K CA 0.284 56.562 56.287 -0.015 0.000 0.960 16 K CB -0.284 32.235 32.500 0.032 0.000 0.743 16 K HN 0.261 nan 8.250 nan 0.000 0.458 17 V N 1.022 120.833 119.914 -0.172 0.000 2.287 17 V HA -0.239 3.886 4.120 0.008 0.000 0.248 17 V C 1.844 177.727 176.094 -0.351 0.000 1.053 17 V CA 1.987 64.100 62.300 -0.312 0.000 1.027 17 V CB -1.133 30.213 31.823 -0.794 0.000 0.646 17 V HN 0.629 nan 8.190 nan 0.000 0.447 18 G N 0.085 108.677 108.800 -0.346 0.000 2.685 18 G HA2 -0.391 3.574 3.960 0.008 0.000 0.329 18 G HA3 -0.391 3.574 3.960 0.008 0.000 0.329 18 G C 1.112 175.813 174.900 -0.332 0.000 1.271 18 G CA 0.848 45.786 45.100 -0.270 0.000 1.003 18 G HN 1.239 nan 8.290 nan 0.000 0.549 19 A N -0.964 121.628 122.820 -0.381 0.000 2.206 19 A HA 0.221 4.545 4.320 0.008 0.000 0.211 19 A C 1.699 178.969 177.584 -0.523 0.000 1.158 19 A CA 1.738 53.532 52.037 -0.404 0.000 0.761 19 A CB -0.420 18.350 19.000 -0.383 0.000 0.801 19 A HN 0.696 nan 8.150 nan 0.000 0.473 20 H N -0.752 118.033 119.070 -0.475 0.000 2.539 20 H HA 0.259 4.820 4.556 0.008 0.000 0.267 20 H C 2.258 177.062 175.328 -0.873 0.000 0.982 20 H CA 0.570 56.165 56.048 -0.755 0.000 1.146 20 H CB -0.228 28.817 29.762 -1.194 0.000 1.382 20 H HN 0.543 nan 8.280 nan 0.000 0.577 21 A N 1.170 123.677 122.820 -0.522 0.000 1.884 21 A HA -0.210 4.115 4.320 0.008 0.000 0.219 21 A C 2.812 180.305 177.584 -0.151 0.000 1.197 21 A CA 1.992 53.811 52.037 -0.364 0.000 0.637 21 A CB -1.275 17.604 19.000 -0.202 0.000 0.827 21 A HN 0.465 nan 8.150 nan 0.000 0.450 22 G N -0.820 107.913 108.800 -0.112 0.000 2.440 22 G HA2 -0.249 3.715 3.960 0.008 0.000 0.218 22 G HA3 -0.249 3.715 3.960 0.008 0.000 0.218 22 G C 1.429 176.314 174.900 -0.025 0.000 1.154 22 G CA 1.140 46.218 45.100 -0.037 0.000 0.767 22 G HN 0.690 nan 8.290 nan 0.000 0.552 23 E N -0.526 119.626 120.200 -0.080 0.000 2.077 23 E HA -0.128 4.227 4.350 0.008 0.000 0.193 23 E C 2.303 178.980 176.600 0.130 0.000 0.989 23 E CA 0.987 57.383 56.400 -0.006 0.000 0.800 23 E CB -0.190 29.485 29.700 -0.041 0.000 0.746 23 E HN 0.508 nan 8.360 nan 0.000 0.452 24 Y N 0.292 120.523 120.300 -0.115 0.000 2.242 24 Y HA -0.029 4.526 4.550 0.008 0.000 0.291 24 Y C 2.516 178.405 175.900 -0.018 0.000 1.137 24 Y CA 0.931 58.963 58.100 -0.114 0.000 1.181 24 Y CB -1.282 37.078 38.460 -0.166 0.000 0.989 24 Y HN 0.070 nan 8.280 nan 0.000 0.527 25 G N -0.082 108.819 108.800 0.167 0.000 2.446 25 G HA2 -0.243 3.721 3.960 0.008 0.000 0.217 25 G HA3 -0.243 3.721 3.960 0.008 0.000 0.217 25 G C 1.984 176.923 174.900 0.064 0.000 1.168 25 G CA 1.441 46.608 45.100 0.112 0.000 0.771 25 G HN 0.452 nan 8.290 nan 0.000 0.551 26 A N 0.521 123.382 122.820 0.069 0.000 1.902 26 A HA -0.018 4.307 4.320 0.008 0.000 0.217 26 A C 2.176 179.798 177.584 0.063 0.000 1.181 26 A CA 2.020 54.096 52.037 0.065 0.000 0.623 26 A CB -0.451 18.585 19.000 0.060 0.000 0.818 26 A HN 0.502 nan 8.150 nan 0.000 0.443 27 E N -0.079 120.170 120.200 0.081 0.000 2.072 27 E HA -0.102 4.252 4.350 0.008 0.000 0.191 27 E C 2.122 178.736 176.600 0.024 0.000 0.985 27 E CA 0.947 57.392 56.400 0.074 0.000 0.801 27 E CB -0.254 29.508 29.700 0.103 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.111 123.939 122.820 0.014 0.000 1.908 28 A HA -0.169 4.156 4.320 0.008 0.000 0.218 28 A C 2.189 179.714 177.584 -0.099 0.000 1.181 28 A CA 1.255 53.276 52.037 -0.027 0.000 0.627 28 A CB -0.658 18.346 19.000 0.006 0.000 0.818 28 A HN 0.302 nan 8.150 nan 0.000 0.445 29 L N -0.942 120.200 121.223 -0.136 0.000 2.017 29 L HA -0.208 4.136 4.340 0.008 0.000 0.208 29 L C 2.676 179.293 176.870 -0.421 0.000 1.073 29 L CA 1.909 56.523 54.840 -0.376 0.000 0.745 29 L CB -0.572 41.340 42.059 -0.245 0.000 0.894 29 L HN 0.599 nan 8.230 nan 0.000 0.432 30 E N 0.488 120.645 120.200 -0.072 0.000 2.058 30 E HA -0.263 4.092 4.350 0.008 0.000 0.194 30 E C 2.359 178.974 176.600 0.024 0.000 0.997 30 E CA 1.346 57.797 56.400 0.084 0.000 0.801 30 E CB 0.060 29.848 29.700 0.147 0.000 0.746 30 E HN 0.345 nan 8.360 nan 0.000 0.450 31 R N -0.065 120.420 120.500 -0.024 0.000 2.096 31 R HA -0.131 4.213 4.340 0.008 0.000 0.235 31 R C 2.557 178.838 176.300 -0.032 0.000 1.127 31 R CA 1.710 57.791 56.100 -0.032 0.000 0.968 31 R CB -0.345 29.927 30.300 -0.046 0.000 0.861 31 R HN 0.356 nan 8.270 nan 0.000 0.440 32 M N 0.017 119.572 119.600 -0.075 0.000 2.086 32 M HA -0.173 4.312 4.480 0.008 0.000 0.261 32 M C 1.366 177.690 176.300 0.041 0.000 1.067 32 M CA 1.772 57.074 55.300 0.002 0.000 1.116 32 M CB -0.024 32.470 32.600 -0.177 0.000 1.348 32 M HN 0.028 nan 8.290 nan 0.000 0.407 33 F N 0.590 120.583 119.950 0.071 0.000 2.171 33 F HA -0.173 4.358 4.527 0.007 0.000 0.300 33 F C 2.114 177.931 175.800 0.029 0.000 1.090 33 F CA 1.219 59.249 58.000 0.049 0.000 1.293 33 F CB -1.070 37.934 39.000 0.005 0.000 1.013 33 F HN 0.158 nan 8.300 nan 0.000 0.486 34 L N -1.519 119.801 121.223 0.161 0.000 2.095 34 L HA -0.130 4.215 4.340 0.008 0.000 0.204 34 L C 2.415 179.247 176.870 -0.063 0.000 1.080 34 L CA 1.059 55.929 54.840 0.050 0.000 0.759 34 L CB -0.646 41.426 42.059 0.021 0.000 0.914 34 L HN -0.005 nan 8.230 nan 0.000 0.439 35 S N -0.791 114.795 115.700 -0.190 0.000 2.414 35 S HA 0.034 4.508 4.470 0.008 0.000 0.227 35 S C 0.258 174.400 174.600 -0.763 0.000 1.022 35 S CA 0.822 58.689 58.200 -0.554 0.000 0.958 35 S CB 0.059 62.750 63.200 -0.849 0.000 0.797 35 S HN 0.182 nan 8.310 nan 0.000 0.493 36 F N 0.778 120.779 119.950 0.086 0.000 2.622 36 F HA 0.393 4.925 4.527 0.008 0.000 0.338 36 F C -2.294 173.585 175.800 0.131 0.000 1.334 36 F CA -2.494 55.562 58.000 0.093 0.000 1.179 36 F CB 1.040 40.091 39.000 0.084 0.000 1.471 36 F HN -0.052 nan 8.300 nan 0.000 0.576 37 P HA -0.163 nan 4.420 nan 0.000 0.221 37 P C 1.747 179.169 177.300 0.203 0.000 1.145 37 P CA 1.563 64.777 63.100 0.189 0.000 0.795 37 P CB -0.219 31.546 31.700 0.109 0.000 0.775 38 T N -3.341 111.338 114.554 0.208 0.000 2.929 38 T HA -0.156 4.199 4.350 0.008 0.000 0.271 38 T C 1.657 176.501 174.700 0.240 0.000 1.085 38 T CA 1.893 64.099 62.100 0.177 0.000 1.125 38 T CB -1.782 67.179 68.868 0.155 0.000 0.874 38 T HN 0.267 nan 8.240 nan 0.000 0.494 39 T N 0.006 114.766 114.554 0.344 0.000 3.007 39 T HA 0.057 4.411 4.350 0.008 0.000 0.270 39 T C 1.761 176.819 174.700 0.597 0.000 1.107 39 T CA 0.552 62.944 62.100 0.487 0.000 1.118 39 T CB -0.445 68.679 68.868 0.428 0.000 0.889 39 T HN 0.468 nan 8.240 nan 0.000 0.506 40 K N 1.413 122.057 120.400 0.406 0.000 2.283 40 K HA -0.063 4.261 4.320 0.008 0.000 0.202 40 K C 2.589 179.280 176.600 0.152 0.000 1.048 40 K CA 1.550 57.964 56.287 0.211 0.000 0.948 40 K CB -0.531 31.975 32.500 0.011 0.000 0.742 40 K HN 0.686 nan 8.250 nan 0.000 0.458 41 T N -1.557 113.034 114.554 0.060 0.000 2.946 41 T HA -0.173 4.181 4.350 0.008 0.000 0.271 41 T C 1.453 175.984 174.700 -0.282 0.000 1.104 41 T CA 0.974 62.986 62.100 -0.146 0.000 1.114 41 T CB -0.325 68.374 68.868 -0.282 0.000 0.867 41 T HN 0.196 nan 8.240 nan 0.000 0.513 42 Y N -0.007 120.308 120.300 0.025 0.000 2.482 42 Y HA 0.420 4.975 4.550 0.008 0.000 0.270 42 Y C 0.431 175.999 175.900 -0.553 0.000 1.152 42 Y CA -0.883 57.069 58.100 -0.247 0.000 1.292 42 Y CB 0.122 38.370 38.460 -0.353 0.000 1.070 42 Y HN 0.252 nan 8.280 nan 0.000 0.528 43 F N 0.157 120.064 119.950 -0.072 0.000 2.761 43 F HA 0.343 4.875 4.527 0.008 0.000 0.367 43 F C -1.781 173.891 175.800 -0.215 0.000 1.386 43 F CA -2.190 55.595 58.000 -0.358 0.000 1.177 43 F CB 0.531 39.121 39.000 -0.684 0.000 1.092 43 F HN -0.124 nan 8.300 nan 0.000 0.517 44 P HA -0.183 nan 4.420 nan 0.000 0.226 44 P C 1.184 178.582 177.300 0.163 0.000 1.153 44 P CA 1.543 64.698 63.100 0.091 0.000 0.777 44 P CB -0.142 31.596 31.700 0.064 0.000 0.794 45 H N -2.874 116.252 119.070 0.093 0.000 2.547 45 H HA 0.168 4.729 4.556 0.008 0.000 0.266 45 H C 0.125 175.647 175.328 0.324 0.000 0.988 45 H CA -0.417 55.731 56.048 0.165 0.000 1.147 45 H CB -0.781 29.072 29.762 0.151 0.000 1.365 45 H HN 0.009 nan 8.280 nan 0.000 0.589 46 F N 2.147 121.944 119.950 -0.254 0.000 2.397 46 F HA 0.224 4.755 4.527 0.006 0.000 0.331 46 F C 0.596 176.321 175.800 -0.125 0.000 1.090 46 F CA -1.719 56.154 58.000 -0.211 0.000 1.065 46 F CB 1.189 40.047 39.000 -0.236 0.000 1.184 46 F HN -0.016 nan 8.300 nan 0.000 0.499 47 D N 2.940 123.348 120.400 0.014 0.000 2.325 47 D HA 0.162 4.806 4.640 0.008 0.000 0.251 47 D C 0.226 176.514 176.300 -0.020 0.000 1.196 47 D CA 0.227 54.217 54.000 -0.017 0.000 0.866 47 D CB 0.597 41.366 40.800 -0.050 0.000 1.101 47 D HN 0.492 nan 8.370 nan 0.000 0.476 48 L N 2.851 124.050 121.223 -0.040 0.000 2.818 48 L HA 0.100 4.445 4.340 0.008 0.000 0.243 48 L C 0.991 177.848 176.870 -0.023 0.000 1.185 48 L CA -0.324 54.462 54.840 -0.089 0.000 0.988 48 L CB -0.074 41.822 42.059 -0.270 0.000 1.292 48 L HN 0.288 nan 8.230 nan 0.000 0.519 49 S N -2.039 113.661 115.700 -0.000 0.000 2.600 49 S HA 0.070 4.545 4.470 0.008 0.000 0.265 49 S C 0.050 174.690 174.600 0.067 0.000 1.325 49 S CA -0.493 57.730 58.200 0.038 0.000 1.002 49 S CB 0.632 63.847 63.200 0.026 0.000 0.921 49 S HN 0.322 nan 8.310 nan 0.000 0.554 50 H N 0.538 119.620 119.070 0.021 0.000 3.070 50 H HA 0.378 4.938 4.556 0.008 0.000 0.313 50 H C 1.574 176.916 175.328 0.023 0.000 0.997 50 H CA 1.426 57.492 56.048 0.029 0.000 1.438 50 H CB -0.341 29.435 29.762 0.023 0.000 1.455 50 H HN 1.224 nan 8.280 nan 0.000 0.575 51 G N 3.462 111.887 108.800 -0.625 0.000 2.148 51 G HA2 -0.329 3.635 3.960 0.008 0.000 0.254 51 G HA3 -0.329 3.635 3.960 0.008 0.000 0.254 51 G C 0.457 175.248 174.900 -0.182 0.000 0.981 51 G CA 0.580 45.414 45.100 -0.443 0.000 0.670 51 G HN 1.104 nan 8.290 nan 0.000 0.528 52 S N -0.362 115.269 115.700 -0.115 0.000 2.573 52 S HA 0.594 5.069 4.470 0.008 0.000 0.277 52 S C 1.760 176.304 174.600 -0.093 0.000 1.346 52 S CA 0.594 58.741 58.200 -0.087 0.000 1.034 52 S CB 1.604 64.760 63.200 -0.074 0.000 0.879 52 S HN 1.741 nan 8.310 nan 0.000 0.528 53 A N 2.268 125.026 122.820 -0.102 0.000 2.016 53 A HA 0.002 4.326 4.320 0.008 0.000 0.217 53 A C 2.295 179.795 177.584 -0.140 0.000 1.162 53 A CA 1.105 53.084 52.037 -0.097 0.000 0.662 53 A CB -0.725 18.225 19.000 -0.083 0.000 0.812 53 A HN 0.940 nan 8.150 nan 0.000 0.450 54 Q N -0.468 119.177 119.800 -0.257 0.000 2.079 54 Q HA -0.106 4.239 4.340 0.008 0.000 0.200 54 Q C 2.109 177.929 176.000 -0.300 0.000 0.974 54 Q CA 1.649 57.141 55.803 -0.517 0.000 0.840 54 Q CB -0.292 27.797 28.738 -1.081 0.000 0.898 54 Q HN 0.485 nan 8.270 nan 0.000 0.430 55 V N 1.342 121.204 119.914 -0.086 0.000 2.295 55 V HA -0.282 3.843 4.120 0.008 0.000 0.246 55 V C 2.075 178.249 176.094 0.132 0.000 1.049 55 V CA 1.793 64.194 62.300 0.169 0.000 1.024 55 V CB -0.464 31.465 31.823 0.177 0.000 0.648 55 V HN 0.299 nan 8.190 nan 0.000 0.447 56 K N 0.228 120.651 120.400 0.039 0.000 2.009 56 K HA -0.149 4.175 4.320 0.008 0.000 0.210 56 K C 2.283 178.917 176.600 0.057 0.000 1.049 56 K CA 1.665 57.972 56.287 0.032 0.000 0.929 56 K CB -0.780 31.716 32.500 -0.007 0.000 0.714 56 K HN 0.552 nan 8.250 nan 0.000 0.440 57 G N 0.355 109.184 108.800 0.048 0.000 2.418 57 G HA2 -0.302 3.663 3.960 0.008 0.000 0.217 57 G HA3 -0.302 3.663 3.960 0.008 0.000 0.217 57 G C 1.341 176.338 174.900 0.162 0.000 1.158 57 G CA 1.245 46.389 45.100 0.074 0.000 0.771 57 G HN 0.342 nan 8.290 nan 0.000 0.545 58 H N 0.850 119.999 119.070 0.132 0.000 2.357 58 H HA 0.031 4.591 4.556 0.006 0.000 0.301 58 H C 2.692 178.131 175.328 0.186 0.000 1.082 58 H CA 1.667 57.860 56.048 0.242 0.000 1.342 58 H CB -0.628 29.411 29.762 0.461 0.000 1.389 58 H HN 0.215 nan 8.280 nan 0.000 0.511 59 G N 0.630 109.473 108.800 0.072 0.000 2.440 59 G HA2 -0.334 3.631 3.960 0.008 0.000 0.218 59 G HA3 -0.334 3.631 3.960 0.008 0.000 0.218 59 G C 1.755 176.665 174.900 0.017 0.000 1.154 59 G CA 0.879 45.985 45.100 0.011 0.000 0.767 59 G HN 0.428 nan 8.290 nan 0.000 0.552 60 K N 0.443 120.867 120.400 0.040 0.000 2.026 60 K HA -0.106 4.218 4.320 0.008 0.000 0.208 60 K C 2.542 179.176 176.600 0.056 0.000 1.048 60 K CA 1.489 57.803 56.287 0.045 0.000 0.929 60 K CB -0.178 32.348 32.500 0.043 0.000 0.713 60 K HN 0.202 nan 8.250 nan 0.000 0.439 61 K N 0.127 120.560 120.400 0.055 0.000 2.032 61 K HA -0.120 4.204 4.320 0.008 0.000 0.209 61 K C 2.012 178.637 176.600 0.041 0.000 1.048 61 K CA 1.471 57.800 56.287 0.070 0.000 0.927 61 K CB -0.085 32.492 32.500 0.128 0.000 0.712 61 K HN -0.030 nan 8.250 nan 0.000 0.441 62 V N 1.054 120.941 119.914 -0.044 0.000 2.261 62 V HA -0.275 3.849 4.120 0.008 0.000 0.246 62 V C 2.276 178.419 176.094 0.082 0.000 1.047 62 V CA 2.094 64.383 62.300 -0.018 0.000 1.015 62 V CB -0.743 31.019 31.823 -0.102 0.000 0.642 62 V HN 0.404 nan 8.190 nan 0.000 0.446 63 A N -0.090 122.807 122.820 0.128 0.000 1.908 63 A HA -0.278 4.047 4.320 0.008 0.000 0.218 63 A C 1.956 179.706 177.584 0.277 0.000 1.181 63 A CA 2.213 54.415 52.037 0.275 0.000 0.627 63 A CB -0.680 18.455 19.000 0.226 0.000 0.818 63 A HN 0.554 nan 8.150 nan 0.000 0.445 64 D N -0.099 120.403 120.400 0.170 0.000 2.144 64 D HA -0.003 4.642 4.640 0.008 0.000 0.200 64 D C 2.211 178.585 176.300 0.123 0.000 0.978 64 D CA 1.432 55.523 54.000 0.152 0.000 0.833 64 D CB -0.405 40.458 40.800 0.105 0.000 0.961 64 D HN 0.424 nan 8.370 nan 0.000 0.470 65 A N 0.442 123.317 122.820 0.092 0.000 1.933 65 A HA -0.112 4.212 4.320 0.008 0.000 0.218 65 A C 2.317 179.914 177.584 0.023 0.000 1.175 65 A CA 0.861 52.932 52.037 0.055 0.000 0.628 65 A CB -0.687 18.343 19.000 0.051 0.000 0.814 65 A HN 0.213 nan 8.150 nan 0.000 0.444 66 L N -0.912 120.315 121.223 0.008 0.000 2.056 66 L HA -0.148 4.196 4.340 0.008 0.000 0.207 66 L C 2.782 179.515 176.870 -0.228 0.000 1.078 66 L CA 1.707 56.462 54.840 -0.141 0.000 0.749 66 L CB -0.985 40.904 42.059 -0.283 0.000 0.901 66 L HN 0.329 nan 8.230 nan 0.000 0.433 67 T N -0.535 114.018 114.554 -0.001 0.000 2.720 67 T HA -0.227 4.128 4.350 0.008 0.000 0.268 67 T C 1.691 176.438 174.700 0.078 0.000 1.037 67 T CA 1.931 64.114 62.100 0.138 0.000 1.144 67 T CB -0.350 68.758 68.868 0.400 0.000 0.864 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 N N 1.030 119.788 118.700 0.096 0.000 2.188 68 N HA 0.001 4.745 4.740 0.008 0.000 0.184 68 N C 1.846 177.451 175.510 0.158 0.000 1.018 68 N CA 1.250 54.380 53.050 0.134 0.000 0.858 68 N CB -0.356 38.172 38.487 0.069 0.000 0.989 68 N HN 0.373 nan 8.380 nan 0.000 0.426 69 A N -0.290 122.580 122.820 0.083 0.000 1.930 69 A HA -0.021 4.303 4.320 0.008 0.000 0.217 69 A C 2.352 180.042 177.584 0.177 0.000 1.175 69 A CA 1.266 53.379 52.037 0.127 0.000 0.627 69 A CB -0.738 18.308 19.000 0.078 0.000 0.815 69 A HN 0.162 nan 8.150 nan 0.000 0.443 70 V N -0.124 119.818 119.914 0.046 0.000 2.343 70 V HA -0.235 3.890 4.120 0.008 0.000 0.247 70 V C 3.030 179.100 176.094 -0.039 0.000 1.051 70 V CA 1.921 64.141 62.300 -0.132 0.000 1.036 70 V CB -1.101 30.515 31.823 -0.345 0.000 0.654 70 V HN 0.597 nan 8.190 nan 0.000 0.451 71 A N -0.916 121.919 122.820 0.024 0.000 1.969 71 A HA -0.184 4.141 4.320 0.008 0.000 0.218 71 A C 1.618 179.110 177.584 -0.153 0.000 1.169 71 A CA 1.518 53.541 52.037 -0.023 0.000 0.635 71 A CB -0.574 18.447 19.000 0.035 0.000 0.810 71 A HN 0.721 nan 8.150 nan 0.000 0.445 72 H N -1.661 117.418 119.070 0.016 0.000 2.503 72 H HA 0.310 4.873 4.556 0.012 0.000 0.296 72 H C 1.231 176.576 175.328 0.029 0.000 1.097 72 H CA 0.132 56.192 56.048 0.020 0.000 1.055 72 H CB 0.331 30.105 29.762 0.019 0.000 1.580 72 H HN 0.147 nan 8.280 nan 0.000 0.546 73 V N 0.208 120.171 119.914 0.081 0.000 2.546 73 V HA -0.244 3.880 4.120 0.008 0.000 0.254 73 V C 1.199 177.336 176.094 0.072 0.000 1.076 73 V CA 2.139 64.494 62.300 0.092 0.000 1.087 73 V CB 0.043 31.883 31.823 0.028 0.000 0.674 73 V HN 0.576 nan 8.190 nan 0.000 0.470 74 D N -0.807 119.619 120.400 0.044 0.000 2.340 74 D HA 0.035 4.680 4.640 0.008 0.000 0.220 74 D C 0.542 176.868 176.300 0.044 0.000 1.039 74 D CA 0.691 54.711 54.000 0.034 0.000 0.866 74 D CB 0.355 41.162 40.800 0.013 0.000 0.913 74 D HN 0.541 nan 8.370 nan 0.000 0.523 75 D N -0.287 120.156 120.400 0.072 0.000 3.007 75 D HA 0.132 4.776 4.640 0.008 0.000 0.363 75 D C 1.429 177.772 176.300 0.072 0.000 1.474 75 D CA -0.106 53.938 54.000 0.074 0.000 0.767 75 D CB 0.077 40.941 40.800 0.106 0.000 1.227 75 D HN -0.179 nan 8.370 nan 0.000 0.471 76 M N 0.083 119.714 119.600 0.052 0.000 2.080 76 M HA -0.044 4.441 4.480 0.008 0.000 0.260 76 M C -0.796 175.496 176.300 -0.012 0.000 1.068 76 M CA 1.799 57.113 55.300 0.024 0.000 1.109 76 M CB -1.115 31.485 32.600 0.001 0.000 1.342 76 M HN 0.095 nan 8.290 nan 0.000 0.405 77 P HA -0.129 nan 4.420 nan 0.000 0.216 77 P C 0.594 177.882 177.300 -0.020 0.000 1.153 77 P CA 1.499 64.584 63.100 -0.026 0.000 0.858 77 P CB -0.203 31.485 31.700 -0.020 0.000 0.789 78 N N -0.829 117.865 118.700 -0.009 0.000 2.135 78 N HA -0.063 4.681 4.740 0.008 0.000 0.186 78 N C 1.773 177.256 175.510 -0.045 0.000 1.027 78 N CA 1.295 54.336 53.050 -0.014 0.000 0.849 78 N CB -0.819 37.670 38.487 0.004 0.000 1.002 78 N HN -0.017 nan 8.380 nan 0.000 0.425 79 A N 0.129 122.907 122.820 -0.070 0.000 2.019 79 A HA -0.020 4.305 4.320 0.008 0.000 0.219 79 A C 1.517 179.035 177.584 -0.111 0.000 1.164 79 A CA 1.092 53.025 52.037 -0.173 0.000 0.644 79 A CB -0.357 18.492 19.000 -0.252 0.000 0.805 79 A HN 0.262 nan 8.150 nan 0.000 0.449 80 L N 0.128 121.313 121.223 -0.063 0.000 2.910 80 L HA 0.063 4.408 4.340 0.008 0.000 0.252 80 L C 2.137 178.995 176.870 -0.021 0.000 1.195 80 L CA 0.514 55.328 54.840 -0.042 0.000 1.003 80 L CB 0.167 42.194 42.059 -0.055 0.000 1.328 80 L HN 0.466 nan 8.230 nan 0.000 0.540 81 S N 0.611 116.300 115.700 -0.018 0.000 2.359 81 S HA -0.251 4.223 4.470 0.008 0.000 0.224 81 S C 2.212 176.823 174.600 0.019 0.000 1.035 81 S CA 1.125 59.324 58.200 -0.001 0.000 1.018 81 S CB -0.313 62.888 63.200 0.002 0.000 0.876 81 S HN 0.389 nan 8.310 nan 0.000 0.448 82 A N 2.119 124.952 122.820 0.021 0.000 1.883 82 A HA 0.069 4.393 4.320 0.008 0.000 0.217 82 A C 2.384 180.008 177.584 0.068 0.000 1.186 82 A CA 1.609 53.670 52.037 0.040 0.000 0.624 82 A CB -0.974 18.046 19.000 0.033 0.000 0.822 82 A HN 0.540 nan 8.150 nan 0.000 0.444 83 L N -0.752 120.519 121.223 0.081 0.000 2.141 83 L HA -0.141 4.204 4.340 0.008 0.000 0.209 83 L C 2.917 179.918 176.870 0.219 0.000 1.094 83 L CA 1.376 56.316 54.840 0.168 0.000 0.763 83 L CB -0.322 41.822 42.059 0.142 0.000 0.908 83 L HN 0.525 nan 8.230 nan 0.000 0.437 84 S N -0.321 115.433 115.700 0.090 0.000 2.368 84 S HA -0.193 4.282 4.470 0.008 0.000 0.224 84 S C 1.595 176.213 174.600 0.029 0.000 1.029 84 S CA 1.516 59.747 58.200 0.051 0.000 0.988 84 S CB -0.121 63.077 63.200 -0.004 0.000 0.838 84 S HN 0.395 nan 8.310 nan 0.000 0.462 85 D N 1.088 121.502 120.400 0.023 0.000 2.097 85 D HA -0.067 4.578 4.640 0.008 0.000 0.195 85 D C 1.927 178.210 176.300 -0.028 0.000 0.989 85 D CA 0.850 54.847 54.000 -0.005 0.000 0.827 85 D CB -0.637 40.222 40.800 0.099 0.000 0.966 85 D HN 0.332 nan 8.370 nan 0.000 0.456 86 L N 0.668 121.914 121.223 0.038 0.000 1.990 86 L HA -0.220 4.125 4.340 0.008 0.000 0.213 86 L C 2.047 178.860 176.870 -0.094 0.000 1.072 86 L CA 2.013 56.847 54.840 -0.010 0.000 0.755 86 L CB -0.771 41.289 42.059 0.003 0.000 0.889 86 L HN 0.079 nan 8.230 nan 0.000 0.432 87 H N -0.873 118.192 119.070 -0.009 0.000 2.353 87 H HA 0.017 4.576 4.556 0.005 0.000 0.300 87 H C 2.120 177.312 175.328 -0.226 0.000 1.090 87 H CA 1.537 57.602 56.048 0.028 0.000 1.327 87 H CB -0.389 29.518 29.762 0.242 0.000 1.383 87 H HN 0.508 nan 8.280 nan 0.000 0.508 88 A N 0.136 122.779 122.820 -0.296 0.000 1.929 88 A HA -0.131 4.194 4.320 0.008 0.000 0.216 88 A C 1.354 178.552 177.584 -0.644 0.000 1.176 88 A CA 1.517 53.075 52.037 -0.798 0.000 0.628 88 A CB -0.101 18.462 19.000 -0.729 0.000 0.816 88 A HN 0.461 nan 8.150 nan 0.000 0.444 89 H N -1.924 117.043 119.070 -0.173 0.000 2.750 89 H HA 0.208 4.766 4.556 0.004 0.000 0.263 89 H C 1.643 176.906 175.328 -0.109 0.000 0.964 89 H CA 1.127 57.099 56.048 -0.127 0.000 1.205 89 H CB 0.447 30.163 29.762 -0.076 0.000 1.454 89 H HN 0.621 nan 8.280 nan 0.000 0.503 90 K N 0.799 121.180 120.400 -0.032 0.000 2.363 90 K HA 0.129 4.453 4.320 0.008 0.000 0.215 90 K C 1.692 178.237 176.600 -0.092 0.000 1.179 90 K CA 0.043 56.298 56.287 -0.052 0.000 0.856 90 K CB 0.255 32.725 32.500 -0.051 0.000 1.371 90 K HN -0.017 nan 8.250 nan 0.000 0.455 91 L N 1.159 122.298 121.223 -0.141 0.000 2.027 91 L HA 0.045 4.389 4.340 0.008 0.000 0.206 91 L C 0.564 177.396 176.870 -0.063 0.000 1.074 91 L CA 0.954 55.709 54.840 -0.143 0.000 0.745 91 L CB -0.367 41.529 42.059 -0.272 0.000 0.898 91 L HN 0.287 nan 8.230 nan 0.000 0.433 92 R N -0.442 120.001 120.500 -0.095 0.000 3.336 92 R HA -0.132 4.213 4.340 0.008 0.000 0.260 92 R C -0.733 175.642 176.300 0.127 0.000 1.032 92 R CA -0.203 55.849 56.100 -0.080 0.000 0.693 92 R CB -2.114 28.143 30.300 -0.072 0.000 1.134 92 R HN 0.089 nan 8.270 nan 0.000 0.433 93 V N 1.176 121.179 119.914 0.149 0.000 2.508 93 V HA 0.008 4.133 4.120 0.008 0.000 0.281 93 V C 1.181 177.413 176.094 0.231 0.000 1.041 93 V CA -0.170 62.085 62.300 -0.076 0.000 1.016 93 V CB 1.255 32.885 31.823 -0.321 0.000 0.984 93 V HN 0.218 nan 8.190 nan 0.000 0.478 94 D N 6.640 127.155 120.400 0.191 0.000 2.493 94 D HA 0.036 4.681 4.640 0.008 0.000 0.240 94 D C -1.549 174.863 176.300 0.187 0.000 1.142 94 D CA -1.159 52.985 54.000 0.239 0.000 0.872 94 D CB 1.888 42.827 40.800 0.232 0.000 1.173 94 D HN 0.268 nan 8.370 nan 0.000 0.467 95 P HA -0.151 nan 4.420 nan 0.000 0.218 95 P C 1.489 178.876 177.300 0.145 0.000 1.146 95 P CA 0.504 63.662 63.100 0.096 0.000 0.813 95 P CB 0.288 31.904 31.700 -0.139 0.000 0.778 96 V N -0.565 119.395 119.914 0.077 0.000 2.594 96 V HA -0.235 3.890 4.120 0.008 0.000 0.253 96 V C 1.660 177.757 176.094 0.006 0.000 1.069 96 V CA 1.940 64.259 62.300 0.032 0.000 1.082 96 V CB -1.453 30.384 31.823 0.022 0.000 0.680 96 V HN 0.199 nan 8.190 nan 0.000 0.469 97 N N -0.408 118.288 118.700 -0.008 0.000 2.409 97 N HA -0.022 4.722 4.740 0.008 0.000 0.179 97 N C 1.501 176.888 175.510 -0.206 0.000 1.032 97 N CA 0.788 53.759 53.050 -0.132 0.000 0.898 97 N CB -0.222 38.142 38.487 -0.205 0.000 0.971 97 N HN 0.424 nan 8.380 nan 0.000 0.441 98 F N 1.515 121.399 119.950 -0.110 0.000 2.186 98 F HA -0.040 4.492 4.527 0.007 0.000 0.299 98 F C 2.027 177.766 175.800 -0.101 0.000 1.090 98 F CA 0.972 58.903 58.000 -0.114 0.000 1.307 98 F CB -0.063 38.845 39.000 -0.152 0.000 1.019 98 F HN -0.045 nan 8.300 nan 0.000 0.489 99 K N 0.236 120.666 120.400 0.049 0.000 2.097 99 K HA -0.133 4.192 4.320 0.008 0.000 0.206 99 K C 1.995 178.555 176.600 -0.067 0.000 1.049 99 K CA 1.240 57.520 56.287 -0.013 0.000 0.933 99 K CB -0.432 32.035 32.500 -0.056 0.000 0.717 99 K HN 0.324 nan 8.250 nan 0.000 0.442 100 L N 0.489 121.609 121.223 -0.172 0.000 2.027 100 L HA -0.163 4.181 4.340 0.008 0.000 0.206 100 L C 2.446 179.272 176.870 -0.073 0.000 1.074 100 L CA 0.488 55.144 54.840 -0.306 0.000 0.745 100 L CB -0.468 41.289 42.059 -0.503 0.000 0.898 100 L HN 0.129 nan 8.230 nan 0.000 0.433 101 L N -0.430 120.754 121.223 -0.065 0.000 2.046 101 L HA -0.155 4.189 4.340 0.008 0.000 0.208 101 L C 2.605 179.491 176.870 0.026 0.000 1.077 101 L CA 1.693 56.515 54.840 -0.029 0.000 0.747 101 L CB -0.540 41.473 42.059 -0.077 0.000 0.896 101 L HN 0.077 nan 8.230 nan 0.000 0.432 102 S N -1.252 114.474 115.700 0.045 0.000 2.359 102 S HA -0.295 4.179 4.470 0.008 0.000 0.224 102 S C 1.951 176.623 174.600 0.120 0.000 1.035 102 S CA 1.525 59.772 58.200 0.077 0.000 1.018 102 S CB -0.636 62.607 63.200 0.072 0.000 0.876 102 S HN 0.780 nan 8.310 nan 0.000 0.448 103 H N 0.576 119.672 119.070 0.043 0.000 2.319 103 H HA -0.105 4.455 4.556 0.007 0.000 0.297 103 H C 2.119 177.497 175.328 0.084 0.000 1.097 103 H CA 1.910 58.004 56.048 0.078 0.000 1.285 103 H CB -0.799 29.008 29.762 0.075 0.000 1.368 103 H HN 0.379 nan 8.280 nan 0.000 0.495 104 C N 0.142 119.422 119.300 -0.033 0.000 2.435 104 C HA -0.054 4.410 4.460 0.008 0.000 0.279 104 C C 2.746 177.682 174.990 -0.091 0.000 1.321 104 C CA 0.424 59.383 59.018 -0.099 0.000 1.752 104 C CB -1.046 26.708 27.740 0.025 0.000 1.959 104 C HN 0.552 nan 8.230 nan 0.000 0.500 105 L N 0.353 121.567 121.223 -0.015 0.000 2.056 105 L HA -0.047 4.298 4.340 0.008 0.000 0.207 105 L C 2.373 179.249 176.870 0.009 0.000 1.078 105 L CA 1.689 56.553 54.840 0.040 0.000 0.749 105 L CB -1.421 40.710 42.059 0.120 0.000 0.901 105 L HN 0.357 nan 8.230 nan 0.000 0.433 106 L N -1.506 119.716 121.223 -0.003 0.000 2.046 106 L HA -0.212 4.133 4.340 0.008 0.000 0.208 106 L C 2.508 179.212 176.870 -0.276 0.000 1.077 106 L CA 0.735 55.560 54.840 -0.025 0.000 0.747 106 L CB -0.498 41.606 42.059 0.075 0.000 0.896 106 L HN 0.055 nan 8.230 nan 0.000 0.432 107 V N -0.598 119.127 119.914 -0.315 0.000 2.343 107 V HA -0.283 3.842 4.120 0.008 0.000 0.247 107 V C 2.542 178.432 176.094 -0.340 0.000 1.051 107 V CA 2.281 64.361 62.300 -0.366 0.000 1.036 107 V CB -0.681 30.930 31.823 -0.353 0.000 0.654 107 V HN 0.489 nan 8.190 nan 0.000 0.451 108 T N 0.452 114.860 114.554 -0.243 0.000 2.708 108 T HA -0.139 4.216 4.350 0.008 0.000 0.266 108 T C 1.874 176.405 174.700 -0.282 0.000 1.037 108 T CA 1.595 63.572 62.100 -0.206 0.000 1.146 108 T CB -0.279 68.519 68.868 -0.116 0.000 0.865 108 T HN 0.295 nan 8.240 nan 0.000 0.435 109 L N 0.768 121.834 121.223 -0.261 0.000 1.994 109 L HA -0.104 4.241 4.340 0.008 0.000 0.208 109 L C 3.131 179.722 176.870 -0.465 0.000 1.071 109 L CA 1.356 56.050 54.840 -0.243 0.000 0.745 109 L CB -0.840 41.216 42.059 -0.005 0.000 0.892 109 L HN 0.244 nan 8.230 nan 0.000 0.431 110 A N 0.191 122.454 122.820 -0.927 0.000 1.917 110 A HA -0.252 4.073 4.320 0.008 0.000 0.219 110 A C 2.484 179.744 177.584 -0.540 0.000 1.182 110 A CA 2.084 53.425 52.037 -1.160 0.000 0.633 110 A CB -0.764 17.455 19.000 -1.302 0.000 0.819 110 A HN 0.449 nan 8.150 nan 0.000 0.448 111 A N -2.129 120.408 122.820 -0.471 0.000 2.015 111 A HA -0.119 4.206 4.320 0.008 0.000 0.219 111 A C 1.981 179.269 177.584 -0.494 0.000 1.163 111 A CA 1.461 53.232 52.037 -0.444 0.000 0.646 111 A CB -0.613 18.097 19.000 -0.484 0.000 0.806 111 A HN 0.693 nan 8.150 nan 0.000 0.448 112 H N -1.735 117.113 119.070 -0.369 0.000 2.654 112 H HA 0.320 4.881 4.556 0.008 0.000 0.264 112 H C -0.084 175.141 175.328 -0.173 0.000 0.954 112 H CA 0.367 56.219 56.048 -0.325 0.000 1.199 112 H CB 0.434 29.814 29.762 -0.637 0.000 1.446 112 H HN 0.297 nan 8.280 nan 0.000 0.516 113 L N 2.386 123.578 121.223 -0.051 0.000 2.784 113 L HA 0.204 4.549 4.340 0.008 0.000 0.241 113 L C -1.790 175.105 176.870 0.041 0.000 1.352 113 L CA -1.455 53.401 54.840 0.028 0.000 0.911 113 L CB 1.402 43.511 42.059 0.083 0.000 1.227 113 L HN -0.059 nan 8.230 nan 0.000 0.501 114 P HA -0.212 nan 4.420 nan 0.000 0.213 114 P C 1.614 178.962 177.300 0.082 0.000 1.170 114 P CA 1.534 64.651 63.100 0.028 0.000 0.898 114 P CB 0.382 32.079 31.700 -0.006 0.000 0.787 115 A N -0.276 122.581 122.820 0.062 0.000 1.933 115 A HA -0.207 4.118 4.320 0.008 0.000 0.218 115 A C 2.041 179.674 177.584 0.082 0.000 1.175 115 A CA 1.829 53.904 52.037 0.062 0.000 0.628 115 A CB -1.254 17.772 19.000 0.044 0.000 0.814 115 A HN 0.154 nan 8.150 nan 0.000 0.444 116 E N -1.630 118.631 120.200 0.103 0.000 2.371 116 E HA 0.070 4.425 4.350 0.008 0.000 0.194 116 E C 0.215 176.909 176.600 0.155 0.000 1.012 116 E CA 0.072 56.539 56.400 0.112 0.000 0.860 116 E CB -0.116 29.653 29.700 0.115 0.000 0.811 116 E HN 0.560 nan 8.360 nan 0.000 0.502 117 F N 2.352 122.316 119.950 0.022 0.000 2.606 117 F HA 0.124 4.655 4.527 0.007 0.000 0.347 117 F C 0.256 176.084 175.800 0.047 0.000 1.207 117 F CA -0.541 57.474 58.000 0.025 0.000 1.306 117 F CB -0.446 38.545 39.000 -0.016 0.000 1.657 117 F HN -0.200 nan 8.300 nan 0.000 0.606 118 T N 0.606 115.116 114.554 -0.074 0.000 2.828 118 T HA 0.251 4.605 4.350 0.008 0.000 0.290 118 T C -1.571 173.035 174.700 -0.157 0.000 1.019 118 T CA -1.626 60.436 62.100 -0.065 0.000 1.031 118 T CB 1.215 70.064 68.868 -0.032 0.000 1.001 118 T HN 0.087 nan 8.240 nan 0.000 0.531 119 P HA -0.128 nan 4.420 nan 0.000 0.216 119 P C 1.644 178.876 177.300 -0.113 0.000 1.154 119 P CA 1.753 64.803 63.100 -0.084 0.000 0.865 119 P CB -0.293 31.380 31.700 -0.046 0.000 0.789 120 A N -1.052 121.717 122.820 -0.085 0.000 1.930 120 A HA -0.114 4.211 4.320 0.008 0.000 0.217 120 A C 2.306 179.844 177.584 -0.077 0.000 1.175 120 A CA 1.530 53.524 52.037 -0.070 0.000 0.627 120 A CB -1.524 17.450 19.000 -0.043 0.000 0.815 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.590 119.263 119.914 -0.103 0.000 2.379 121 V HA -0.256 3.869 4.120 0.008 0.000 0.245 121 V C 2.372 178.374 176.094 -0.153 0.000 1.044 121 V CA 2.094 64.332 62.300 -0.103 0.000 1.036 121 V CB -1.028 30.744 31.823 -0.084 0.000 0.664 121 V HN 0.852 nan 8.190 nan 0.000 0.453 122 H N 0.337 119.098 119.070 -0.515 0.000 2.319 122 H HA -0.215 4.345 4.556 0.007 0.000 0.299 122 H C 2.257 177.479 175.328 -0.177 0.000 1.092 122 H CA 1.521 57.213 56.048 -0.592 0.000 1.302 122 H CB 0.112 29.410 29.762 -0.772 0.000 1.373 122 H HN 0.421 nan 8.280 nan 0.000 0.497 123 A N 0.207 122.981 122.820 -0.077 0.000 1.877 123 A HA -0.183 4.142 4.320 0.008 0.000 0.216 123 A C 2.614 180.208 177.584 0.017 0.000 1.186 123 A CA 1.880 53.877 52.037 -0.066 0.000 0.620 123 A CB -0.833 18.115 19.000 -0.086 0.000 0.822 123 A HN 0.515 nan 8.150 nan 0.000 0.443 124 S N -0.068 115.642 115.700 0.017 0.000 2.368 124 S HA -0.088 4.386 4.470 0.008 0.000 0.225 124 S C 1.840 176.510 174.600 0.116 0.000 1.030 124 S CA 1.422 59.650 58.200 0.046 0.000 0.999 124 S CB -0.479 62.730 63.200 0.014 0.000 0.844 124 S HN 0.482 nan 8.310 nan 0.000 0.459 125 L N 1.089 122.395 121.223 0.138 0.000 2.046 125 L HA -0.172 4.173 4.340 0.008 0.000 0.208 125 L C 2.406 179.437 176.870 0.268 0.000 1.077 125 L CA 1.499 56.482 54.840 0.238 0.000 0.747 125 L CB -0.537 41.681 42.059 0.263 0.000 0.896 125 L HN 0.279 nan 8.230 nan 0.000 0.432 126 D N -0.005 120.530 120.400 0.225 0.000 2.117 126 D HA -0.181 4.464 4.640 0.008 0.000 0.198 126 D C 2.176 178.548 176.300 0.120 0.000 0.982 126 D CA 1.246 55.359 54.000 0.188 0.000 0.828 126 D CB 0.192 41.105 40.800 0.189 0.000 0.967 126 D HN 0.092 nan 8.370 nan 0.000 0.464 127 K N -0.864 119.602 120.400 0.109 0.000 2.057 127 K HA -0.113 4.212 4.320 0.008 0.000 0.206 127 K C 1.996 178.652 176.600 0.093 0.000 1.050 127 K CA 0.873 57.205 56.287 0.075 0.000 0.935 127 K CB -0.290 32.249 32.500 0.065 0.000 0.715 127 K HN 0.200 nan 8.250 nan 0.000 0.439 128 F N 1.849 121.798 119.950 -0.002 0.000 2.102 128 F HA -0.143 4.388 4.527 0.006 0.000 0.298 128 F C 1.692 177.472 175.800 -0.033 0.000 1.105 128 F CA 1.296 59.282 58.000 -0.024 0.000 1.239 128 F CB -0.271 38.713 39.000 -0.027 0.000 0.991 128 F HN -0.125 nan 8.300 nan 0.000 0.474 129 L N 0.113 121.253 121.223 -0.138 0.000 2.083 129 L HA -0.190 4.154 4.340 0.008 0.000 0.209 129 L C 2.809 179.561 176.870 -0.197 0.000 1.083 129 L CA 1.126 55.825 54.840 -0.235 0.000 0.752 129 L CB -1.281 40.770 42.059 -0.012 0.000 0.899 129 L HN 0.290 nan 8.230 nan 0.000 0.433 130 A N -0.384 122.372 122.820 -0.106 0.000 1.902 130 A HA -0.174 4.150 4.320 0.008 0.000 0.217 130 A C 2.503 179.992 177.584 -0.157 0.000 1.181 130 A CA 2.038 54.015 52.037 -0.101 0.000 0.623 130 A CB -0.520 18.451 19.000 -0.049 0.000 0.818 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 S N -0.340 115.257 115.700 -0.171 0.000 2.368 131 S HA -0.103 4.372 4.470 0.008 0.000 0.224 131 S C 1.850 176.298 174.600 -0.253 0.000 1.029 131 S CA 1.256 59.351 58.200 -0.176 0.000 0.988 131 S CB -0.502 62.625 63.200 -0.121 0.000 0.838 131 S HN 0.317 nan 8.310 nan 0.000 0.462 132 V N 1.974 121.659 119.914 -0.382 0.000 2.287 132 V HA -0.184 3.941 4.120 0.008 0.000 0.248 132 V C 2.505 178.406 176.094 -0.323 0.000 1.053 132 V CA 1.959 64.026 62.300 -0.389 0.000 1.027 132 V CB -0.930 30.567 31.823 -0.543 0.000 0.646 132 V HN 0.440 nan 8.190 nan 0.000 0.447 133 S N -0.536 114.980 115.700 -0.307 0.000 2.368 133 S HA -0.221 4.253 4.470 0.008 0.000 0.225 133 S C 2.084 176.385 174.600 -0.498 0.000 1.030 133 S CA 1.995 59.952 58.200 -0.405 0.000 0.999 133 S CB -0.463 62.596 63.200 -0.234 0.000 0.844 133 S HN 0.683 nan 8.310 nan 0.000 0.459 134 T N 2.066 116.422 114.554 -0.331 0.000 2.684 134 T HA -0.089 4.266 4.350 0.008 0.000 0.267 134 T C 1.916 176.449 174.700 -0.278 0.000 1.036 134 T CA 1.368 63.298 62.100 -0.283 0.000 1.148 134 T CB -0.450 68.305 68.868 -0.189 0.000 0.863 134 T HN 0.177 nan 8.240 nan 0.000 0.436 135 V N 1.402 121.168 119.914 -0.248 0.000 2.295 135 V HA -0.084 4.041 4.120 0.008 0.000 0.246 135 V C 2.425 178.385 176.094 -0.223 0.000 1.049 135 V CA 1.415 63.597 62.300 -0.196 0.000 1.024 135 V CB -0.587 31.141 31.823 -0.159 0.000 0.648 135 V HN 0.462 nan 8.190 nan 0.000 0.447 136 L N 0.613 121.642 121.223 -0.324 0.000 2.362 136 L HA -0.089 4.256 4.340 0.008 0.000 0.219 136 L C 2.082 178.745 176.870 -0.346 0.000 1.134 136 L CA 1.752 56.388 54.840 -0.341 0.000 0.807 136 L CB -0.670 41.102 42.059 -0.478 0.000 0.927 136 L HN 0.597 nan 8.230 nan 0.000 0.447 137 T N -5.777 108.473 114.554 -0.506 0.000 3.129 137 T HA 0.054 4.409 4.350 0.008 0.000 0.267 137 T C 1.605 176.136 174.700 -0.281 0.000 1.018 137 T CA 0.337 62.070 62.100 -0.610 0.000 0.903 137 T CB 0.219 68.499 68.868 -0.980 0.000 1.067 137 T HN 0.263 nan 8.240 nan 0.000 0.549 138 S N 1.783 117.391 115.700 -0.153 0.000 2.453 138 S HA 0.067 4.542 4.470 0.008 0.000 0.231 138 S C 1.460 176.061 174.600 0.002 0.000 1.005 138 S CA 0.127 58.278 58.200 -0.082 0.000 0.949 138 S CB -0.410 62.742 63.200 -0.080 0.000 0.774 138 S HN 0.552 nan 8.310 nan 0.000 0.510 139 K N -0.334 120.099 120.400 0.055 0.000 2.440 139 K HA 0.282 4.606 4.320 0.008 0.000 0.206 139 K C 0.250 176.903 176.600 0.087 0.000 1.025 139 K CA -0.262 56.057 56.287 0.053 0.000 1.135 139 K CB 0.002 32.496 32.500 -0.009 0.000 0.856 139 K HN 0.219 nan 8.250 nan 0.000 0.502 140 Y N 1.984 122.234 120.300 -0.083 0.000 2.274 140 Y HA -0.167 4.387 4.550 0.007 0.000 0.290 140 Y C 1.034 176.936 175.900 0.004 0.000 1.145 140 Y CA 0.890 58.958 58.100 -0.053 0.000 1.203 140 Y CB 0.079 38.512 38.460 -0.044 0.000 0.984 140 Y HN 0.142 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 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.159 56.100 0.098 0.000 0.921 141 R CB 0.000 30.354 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535