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 1y31_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 31.824 31.823 0.001 0.000 1.184 2 L N 4.432 125.674 121.223 0.032 0.000 2.418 2 L HA 0.424 4.769 4.340 0.008 0.000 0.274 2 L C 1.047 177.932 176.870 0.025 0.000 1.135 2 L CA 0.351 55.217 54.840 0.043 0.000 0.870 2 L CB 1.320 43.425 42.059 0.077 0.000 1.154 2 L HN 0.884 nan 8.230 nan 0.000 0.462 3 S N 3.546 119.257 115.700 0.018 0.000 2.645 3 S HA 0.354 4.829 4.470 0.008 0.000 0.266 3 S C -1.854 172.749 174.600 0.006 0.000 1.258 3 S CA -1.168 57.037 58.200 0.009 0.000 0.990 3 S CB 1.206 64.408 63.200 0.004 0.000 0.967 3 S HN 0.382 nan 8.310 nan 0.000 0.556 4 P HA 0.040 nan 4.420 nan 0.000 0.217 4 P C 1.548 178.845 177.300 -0.007 0.000 1.150 4 P CA 1.715 64.813 63.100 -0.003 0.000 0.832 4 P CB -0.258 31.440 31.700 -0.003 0.000 0.787 5 A N 0.076 122.892 122.820 -0.006 0.000 1.883 5 A HA -0.238 4.087 4.320 0.008 0.000 0.217 5 A C 2.050 179.628 177.584 -0.011 0.000 1.186 5 A CA 2.100 54.133 52.037 -0.008 0.000 0.624 5 A CB -1.488 17.508 19.000 -0.008 0.000 0.822 5 A HN 0.087 nan 8.150 nan 0.000 0.444 6 D N -0.019 120.378 120.400 -0.006 0.000 2.104 6 D HA -0.147 4.498 4.640 0.008 0.000 0.194 6 D C 1.932 178.217 176.300 -0.026 0.000 0.994 6 D CA 1.590 55.588 54.000 -0.003 0.000 0.830 6 D CB -0.314 40.497 40.800 0.018 0.000 0.959 6 D HN 0.541 nan 8.370 nan 0.000 0.452 7 K N 0.151 120.536 120.400 -0.024 0.000 2.147 7 K HA -0.067 4.258 4.320 0.008 0.000 0.205 7 K C 2.147 178.709 176.600 -0.063 0.000 1.049 7 K CA 0.995 57.252 56.287 -0.052 0.000 0.936 7 K CB -0.223 32.260 32.500 -0.028 0.000 0.722 7 K HN 0.080 nan 8.250 nan 0.000 0.446 8 T N 1.700 116.232 114.554 -0.037 0.000 2.668 8 T HA -0.089 4.265 4.350 0.008 0.000 0.262 8 T C 1.603 176.287 174.700 -0.026 0.000 1.045 8 T CA 1.364 63.448 62.100 -0.027 0.000 1.152 8 T CB -0.285 68.574 68.868 -0.016 0.000 0.864 8 T HN 0.196 nan 8.240 nan 0.000 0.419 9 N N 1.105 119.791 118.700 -0.024 0.000 2.061 9 N HA -0.093 4.651 4.740 0.008 0.000 0.193 9 N C 1.963 177.463 175.510 -0.018 0.000 1.030 9 N CA 0.827 53.868 53.050 -0.014 0.000 0.856 9 N CB -0.989 37.490 38.487 -0.013 0.000 1.023 9 N HN 0.183 nan 8.380 nan 0.000 0.424 10 V N 1.370 121.241 119.914 -0.072 0.000 2.295 10 V HA -0.217 3.907 4.120 0.008 0.000 0.246 10 V C 2.157 178.204 176.094 -0.078 0.000 1.049 10 V CA 1.604 63.812 62.300 -0.154 0.000 1.024 10 V CB -0.399 31.160 31.823 -0.440 0.000 0.648 10 V HN 0.314 nan 8.190 nan 0.000 0.447 11 K N 0.009 120.361 120.400 -0.079 0.000 2.097 11 K HA -0.125 4.199 4.320 0.008 0.000 0.206 11 K C 2.246 178.877 176.600 0.051 0.000 1.049 11 K CA 1.398 57.681 56.287 -0.007 0.000 0.933 11 K CB -0.407 32.078 32.500 -0.026 0.000 0.717 11 K HN 0.498 nan 8.250 nan 0.000 0.442 12 A N 1.596 124.435 122.820 0.032 0.000 1.835 12 A HA -0.135 4.190 4.320 0.008 0.000 0.215 12 A C 2.417 180.041 177.584 0.066 0.000 1.199 12 A CA 1.904 53.964 52.037 0.039 0.000 0.615 12 A CB -1.084 17.932 19.000 0.026 0.000 0.838 12 A HN 0.310 nan 8.150 nan 0.000 0.444 13 A N -1.624 121.250 122.820 0.090 0.000 1.884 13 A HA -0.267 4.058 4.320 0.008 0.000 0.219 13 A C 2.185 179.855 177.584 0.143 0.000 1.197 13 A CA 1.691 53.806 52.037 0.131 0.000 0.637 13 A CB -1.084 18.024 19.000 0.180 0.000 0.827 13 A HN 0.841 nan 8.150 nan 0.000 0.450 14 W N 0.524 121.825 121.300 0.002 0.000 2.402 14 W HA -0.088 4.578 4.660 0.009 0.000 0.286 14 W C 2.164 178.689 176.519 0.011 0.000 1.221 14 W CA 1.239 58.590 57.345 0.010 0.000 1.257 14 W CB -0.398 29.040 29.460 -0.037 0.000 1.120 14 W HN 0.422 nan 8.180 nan 0.000 0.551 15 G N 0.898 109.749 108.800 0.086 0.000 2.440 15 G HA2 -0.285 3.680 3.960 0.008 0.000 0.218 15 G HA3 -0.285 3.680 3.960 0.008 0.000 0.218 15 G C 1.579 176.449 174.900 -0.050 0.000 1.154 15 G CA 0.758 45.869 45.100 0.018 0.000 0.767 15 G HN 0.092 nan 8.290 nan 0.000 0.552 16 K N 0.283 120.656 120.400 -0.045 0.000 2.296 16 K HA 0.115 4.440 4.320 0.008 0.000 0.200 16 K C 2.534 179.083 176.600 -0.086 0.000 1.048 16 K CA 0.231 56.496 56.287 -0.037 0.000 0.966 16 K CB -0.208 32.298 32.500 0.010 0.000 0.754 16 K HN 0.285 nan 8.250 nan 0.000 0.466 17 V N 1.088 120.858 119.914 -0.239 0.000 2.287 17 V HA -0.225 3.900 4.120 0.008 0.000 0.248 17 V C 1.827 177.722 176.094 -0.332 0.000 1.053 17 V CA 1.897 63.965 62.300 -0.386 0.000 1.027 17 V CB -1.240 30.010 31.823 -0.954 0.000 0.646 17 V HN 0.589 nan 8.190 nan 0.000 0.447 18 G N 0.168 108.774 108.800 -0.324 0.000 2.652 18 G HA2 -0.359 3.606 3.960 0.008 0.000 0.318 18 G HA3 -0.359 3.606 3.960 0.008 0.000 0.318 18 G C 1.092 175.798 174.900 -0.322 0.000 1.295 18 G CA 0.791 45.743 45.100 -0.248 0.000 0.999 18 G HN 1.252 nan 8.290 nan 0.000 0.548 19 A N -0.797 121.791 122.820 -0.387 0.000 2.259 19 A HA 0.107 4.432 4.320 0.008 0.000 0.212 19 A C 1.688 178.920 177.584 -0.586 0.000 1.178 19 A CA 2.029 53.798 52.037 -0.446 0.000 0.734 19 A CB -0.542 18.198 19.000 -0.434 0.000 0.774 19 A HN 0.721 nan 8.150 nan 0.000 0.481 20 H N -1.352 117.449 119.070 -0.449 0.000 2.551 20 H HA 0.295 4.856 4.556 0.008 0.000 0.271 20 H C 2.282 177.074 175.328 -0.892 0.000 0.984 20 H CA 0.598 56.217 56.048 -0.714 0.000 1.164 20 H CB -0.149 28.959 29.762 -1.090 0.000 1.437 20 H HN 0.535 nan 8.280 nan 0.000 0.550 21 A N 1.386 123.875 122.820 -0.550 0.000 1.903 21 A HA -0.200 4.125 4.320 0.008 0.000 0.219 21 A C 2.773 180.281 177.584 -0.127 0.000 1.191 21 A CA 1.909 53.733 52.037 -0.354 0.000 0.638 21 A CB -1.271 17.651 19.000 -0.130 0.000 0.823 21 A HN 0.462 nan 8.150 nan 0.000 0.451 22 G N -0.312 108.424 108.800 -0.106 0.000 2.469 22 G HA2 -0.260 3.705 3.960 0.008 0.000 0.219 22 G HA3 -0.260 3.705 3.960 0.008 0.000 0.219 22 G C 1.386 176.278 174.900 -0.014 0.000 1.150 22 G CA 1.128 46.208 45.100 -0.033 0.000 0.763 22 G HN 0.740 nan 8.290 nan 0.000 0.561 23 E N -0.394 119.768 120.200 -0.063 0.000 2.107 23 E HA -0.097 4.257 4.350 0.008 0.000 0.191 23 E C 2.243 178.946 176.600 0.172 0.000 0.982 23 E CA 0.843 57.262 56.400 0.033 0.000 0.809 23 E CB -0.225 29.500 29.700 0.041 0.000 0.756 23 E HN 0.505 nan 8.360 nan 0.000 0.459 24 Y N 1.113 121.353 120.300 -0.100 0.000 2.200 24 Y HA -0.000 4.554 4.550 0.008 0.000 0.290 24 Y C 2.615 178.510 175.900 -0.009 0.000 1.137 24 Y CA 0.769 58.804 58.100 -0.108 0.000 1.163 24 Y CB -1.365 36.998 38.460 -0.161 0.000 0.988 24 Y HN 0.073 nan 8.280 nan 0.000 0.518 25 G N 0.170 109.076 108.800 0.176 0.000 2.514 25 G HA2 -0.273 3.692 3.960 0.008 0.000 0.217 25 G HA3 -0.273 3.692 3.960 0.008 0.000 0.217 25 G C 2.022 176.966 174.900 0.073 0.000 1.198 25 G CA 1.797 46.968 45.100 0.119 0.000 0.780 25 G HN 0.453 nan 8.290 nan 0.000 0.565 26 A N 0.500 123.364 122.820 0.074 0.000 1.917 26 A HA -0.121 4.203 4.320 0.008 0.000 0.219 26 A C 2.209 179.834 177.584 0.068 0.000 1.182 26 A CA 2.229 54.309 52.037 0.071 0.000 0.633 26 A CB -0.541 18.498 19.000 0.065 0.000 0.819 26 A HN 0.532 nan 8.150 nan 0.000 0.448 27 E N -0.391 119.860 120.200 0.084 0.000 2.106 27 E HA -0.075 4.279 4.350 0.008 0.000 0.192 27 E C 2.152 178.765 176.600 0.021 0.000 0.984 27 E CA 0.870 57.313 56.400 0.073 0.000 0.806 27 E CB -0.240 29.509 29.700 0.081 0.000 0.750 27 E HN 0.548 nan 8.360 nan 0.000 0.458 28 A N 1.078 123.905 122.820 0.012 0.000 1.933 28 A HA -0.152 4.173 4.320 0.008 0.000 0.218 28 A C 2.176 179.691 177.584 -0.115 0.000 1.175 28 A CA 1.009 53.030 52.037 -0.027 0.000 0.628 28 A CB -0.590 18.417 19.000 0.012 0.000 0.814 28 A HN 0.295 nan 8.150 nan 0.000 0.444 29 L N -0.978 120.146 121.223 -0.165 0.000 2.017 29 L HA -0.199 4.146 4.340 0.008 0.000 0.208 29 L C 2.716 179.245 176.870 -0.569 0.000 1.073 29 L CA 1.861 56.421 54.840 -0.466 0.000 0.745 29 L CB -0.507 41.385 42.059 -0.277 0.000 0.894 29 L HN 0.586 nan 8.230 nan 0.000 0.432 30 E N 0.408 120.516 120.200 -0.153 0.000 2.085 30 E HA -0.249 4.106 4.350 0.008 0.000 0.194 30 E C 2.312 178.909 176.600 -0.005 0.000 0.994 30 E CA 1.225 57.645 56.400 0.033 0.000 0.801 30 E CB 0.117 29.904 29.700 0.145 0.000 0.743 30 E HN 0.396 nan 8.360 nan 0.000 0.453 31 R N -0.110 120.363 120.500 -0.046 0.000 2.115 31 R HA -0.069 4.275 4.340 0.008 0.000 0.230 31 R C 2.498 178.789 176.300 -0.015 0.000 1.111 31 R CA 1.386 57.467 56.100 -0.030 0.000 0.976 31 R CB -0.285 29.995 30.300 -0.033 0.000 0.870 31 R HN 0.320 nan 8.270 nan 0.000 0.445 32 M N 0.190 119.747 119.600 -0.072 0.000 2.132 32 M HA -0.128 4.357 4.480 0.008 0.000 0.263 32 M C 1.233 177.590 176.300 0.095 0.000 1.065 32 M CA 1.727 57.055 55.300 0.047 0.000 1.122 32 M CB 0.024 32.557 32.600 -0.112 0.000 1.365 32 M HN 0.008 nan 8.290 nan 0.000 0.411 33 F N 0.672 120.672 119.950 0.084 0.000 2.216 33 F HA -0.163 4.368 4.527 0.007 0.000 0.300 33 F C 2.060 177.883 175.800 0.039 0.000 1.085 33 F CA 1.181 59.214 58.000 0.055 0.000 1.326 33 F CB -1.025 37.981 39.000 0.010 0.000 1.027 33 F HN 0.169 nan 8.300 nan 0.000 0.497 34 L N -1.533 119.785 121.223 0.159 0.000 2.202 34 L HA -0.081 4.264 4.340 0.008 0.000 0.205 34 L C 2.326 179.159 176.870 -0.061 0.000 1.083 34 L CA 0.867 55.737 54.840 0.051 0.000 0.790 34 L CB -0.567 41.507 42.059 0.025 0.000 0.942 34 L HN -0.014 nan 8.230 nan 0.000 0.452 35 S N -0.513 115.073 115.700 -0.190 0.000 2.395 35 S HA 0.045 4.520 4.470 0.008 0.000 0.225 35 S C 0.388 174.579 174.600 -0.682 0.000 1.027 35 S CA 0.788 58.647 58.200 -0.568 0.000 0.965 35 S CB 0.017 62.608 63.200 -1.016 0.000 0.812 35 S HN 0.207 nan 8.310 nan 0.000 0.482 36 F N 1.500 121.503 119.950 0.088 0.000 2.550 36 F HA 0.371 4.903 4.527 0.008 0.000 0.348 36 F C -2.055 173.825 175.800 0.133 0.000 1.219 36 F CA -2.216 55.841 58.000 0.095 0.000 1.203 36 F CB 1.186 40.237 39.000 0.084 0.000 1.436 36 F HN -0.042 nan 8.300 nan 0.000 0.541 37 P HA -0.186 nan 4.420 nan 0.000 0.221 37 P C 1.677 179.092 177.300 0.192 0.000 1.145 37 P CA 1.599 64.810 63.100 0.186 0.000 0.795 37 P CB -0.163 31.602 31.700 0.108 0.000 0.775 38 T N -2.435 112.239 114.554 0.200 0.000 2.881 38 T HA -0.147 4.208 4.350 0.008 0.000 0.270 38 T C 1.751 176.594 174.700 0.238 0.000 1.068 38 T CA 2.073 64.277 62.100 0.174 0.000 1.131 38 T CB -1.828 67.134 68.868 0.156 0.000 0.871 38 T HN 0.265 nan 8.240 nan 0.000 0.479 39 T N -0.177 114.576 114.554 0.331 0.000 3.007 39 T HA 0.064 4.418 4.350 0.008 0.000 0.270 39 T C 1.758 176.789 174.700 0.553 0.000 1.107 39 T CA 0.602 62.977 62.100 0.459 0.000 1.118 39 T CB -0.472 68.636 68.868 0.399 0.000 0.889 39 T HN 0.482 nan 8.240 nan 0.000 0.506 40 K N 1.360 121.982 120.400 0.370 0.000 2.362 40 K HA -0.048 4.277 4.320 0.008 0.000 0.200 40 K C 2.604 179.299 176.600 0.157 0.000 1.046 40 K CA 1.443 57.850 56.287 0.199 0.000 0.952 40 K CB -0.456 32.051 32.500 0.012 0.000 0.753 40 K HN 0.683 nan 8.250 nan 0.000 0.466 41 T N -1.577 113.025 114.554 0.080 0.000 2.897 41 T HA -0.181 4.174 4.350 0.008 0.000 0.271 41 T C 1.479 176.022 174.700 -0.262 0.000 1.084 41 T CA 0.996 63.015 62.100 -0.136 0.000 1.123 41 T CB -0.334 68.384 68.868 -0.250 0.000 0.865 41 T HN 0.219 nan 8.240 nan 0.000 0.496 42 Y N -0.087 120.242 120.300 0.048 0.000 2.490 42 Y HA 0.418 4.973 4.550 0.008 0.000 0.281 42 Y C 0.478 176.123 175.900 -0.425 0.000 1.174 42 Y CA -0.732 57.243 58.100 -0.208 0.000 1.295 42 Y CB 0.120 38.356 38.460 -0.374 0.000 1.062 42 Y HN 0.254 nan 8.280 nan 0.000 0.522 43 F N -0.212 119.712 119.950 -0.044 0.000 2.818 43 F HA 0.328 4.860 4.527 0.008 0.000 0.369 43 F C -1.652 174.090 175.800 -0.097 0.000 1.327 43 F CA -2.322 55.528 58.000 -0.251 0.000 1.211 43 F CB 0.320 38.943 39.000 -0.629 0.000 1.036 43 F HN -0.125 nan 8.300 nan 0.000 0.510 44 P HA -0.240 nan 4.420 nan 0.000 0.217 44 P C 1.142 178.567 177.300 0.208 0.000 1.148 44 P CA 1.808 64.987 63.100 0.132 0.000 0.828 44 P CB -0.175 31.569 31.700 0.073 0.000 0.783 45 H N -2.673 116.457 119.070 0.100 0.000 2.543 45 H HA 0.244 4.804 4.556 0.007 0.000 0.269 45 H C 0.468 176.004 175.328 0.346 0.000 1.005 45 H CA -0.613 55.540 56.048 0.175 0.000 1.146 45 H CB -1.316 28.548 29.762 0.169 0.000 1.353 45 H HN 0.162 nan 8.280 nan 0.000 0.595 46 F N 1.101 120.937 119.950 -0.190 0.000 2.497 46 F HA 0.214 4.744 4.527 0.006 0.000 0.331 46 F C 0.252 175.981 175.800 -0.118 0.000 1.060 46 F CA -1.433 56.445 58.000 -0.203 0.000 0.989 46 F CB 1.613 40.474 39.000 -0.233 0.000 1.245 46 F HN -0.006 nan 8.300 nan 0.000 0.486 47 D N 2.522 122.932 120.400 0.016 0.000 2.359 47 D HA 0.212 4.856 4.640 0.008 0.000 0.230 47 D C 0.042 176.333 176.300 -0.015 0.000 1.118 47 D CA -0.005 53.986 54.000 -0.015 0.000 0.844 47 D CB 0.737 41.511 40.800 -0.043 0.000 1.059 47 D HN 0.416 nan 8.370 nan 0.000 0.493 48 L N 2.665 123.863 121.223 -0.042 0.000 2.629 48 L HA 0.115 4.460 4.340 0.008 0.000 0.230 48 L C 0.950 177.815 176.870 -0.008 0.000 1.151 48 L CA -0.294 54.486 54.840 -0.101 0.000 0.924 48 L CB -0.468 41.403 42.059 -0.313 0.000 1.137 48 L HN 0.339 nan 8.230 nan 0.000 0.457 49 S N -1.937 113.770 115.700 0.012 0.000 2.593 49 S HA 0.042 4.516 4.470 0.008 0.000 0.269 49 S C 0.050 174.699 174.600 0.082 0.000 1.334 49 S CA -0.517 57.712 58.200 0.049 0.000 1.015 49 S CB 0.660 63.877 63.200 0.028 0.000 0.912 49 S HN 0.288 nan 8.310 nan 0.000 0.541 50 H N 0.913 120.003 119.070 0.034 0.000 3.070 50 H HA 0.375 4.936 4.556 0.008 0.000 0.313 50 H C 1.570 176.917 175.328 0.030 0.000 0.997 50 H CA 1.450 57.523 56.048 0.041 0.000 1.438 50 H CB -0.342 29.440 29.762 0.033 0.000 1.455 50 H HN 1.223 nan 8.280 nan 0.000 0.575 51 G N 3.515 111.952 108.800 -0.604 0.000 2.136 51 G HA2 -0.300 3.665 3.960 0.008 0.000 0.242 51 G HA3 -0.300 3.665 3.960 0.008 0.000 0.242 51 G C 0.290 175.081 174.900 -0.182 0.000 0.989 51 G CA 0.395 45.224 45.100 -0.452 0.000 0.682 51 G HN 1.059 nan 8.290 nan 0.000 0.522 52 S N -0.417 115.216 115.700 -0.112 0.000 2.549 52 S HA 0.621 5.095 4.470 0.008 0.000 0.283 52 S C 1.659 176.207 174.600 -0.086 0.000 1.320 52 S CA 0.588 58.740 58.200 -0.081 0.000 1.058 52 S CB 1.828 64.990 63.200 -0.065 0.000 0.882 52 S HN 1.713 nan 8.310 nan 0.000 0.498 53 A N 2.324 125.087 122.820 -0.096 0.000 2.066 53 A HA -0.050 4.275 4.320 0.008 0.000 0.218 53 A C 2.279 179.785 177.584 -0.129 0.000 1.157 53 A CA 1.118 53.101 52.037 -0.089 0.000 0.670 53 A CB -0.688 18.266 19.000 -0.076 0.000 0.804 53 A HN 0.929 nan 8.150 nan 0.000 0.453 54 Q N -0.630 119.033 119.800 -0.228 0.000 2.079 54 Q HA -0.093 4.252 4.340 0.008 0.000 0.200 54 Q C 2.064 177.863 176.000 -0.334 0.000 0.974 54 Q CA 1.605 57.114 55.803 -0.490 0.000 0.840 54 Q CB -0.130 28.080 28.738 -0.881 0.000 0.898 54 Q HN 0.509 nan 8.270 nan 0.000 0.430 55 V N 0.907 120.762 119.914 -0.098 0.000 2.379 55 V HA -0.227 3.897 4.120 0.008 0.000 0.245 55 V C 1.984 178.161 176.094 0.138 0.000 1.044 55 V CA 1.595 63.998 62.300 0.171 0.000 1.036 55 V CB -0.341 31.608 31.823 0.210 0.000 0.664 55 V HN 0.271 nan 8.190 nan 0.000 0.453 56 K N 0.396 120.821 120.400 0.042 0.000 2.026 56 K HA -0.128 4.197 4.320 0.008 0.000 0.208 56 K C 2.267 178.896 176.600 0.050 0.000 1.048 56 K CA 1.609 57.915 56.287 0.032 0.000 0.929 56 K CB -0.714 31.781 32.500 -0.008 0.000 0.713 56 K HN 0.540 nan 8.250 nan 0.000 0.439 57 G N 0.409 109.233 108.800 0.040 0.000 2.418 57 G HA2 -0.311 3.654 3.960 0.008 0.000 0.217 57 G HA3 -0.311 3.654 3.960 0.008 0.000 0.217 57 G C 1.328 176.305 174.900 0.129 0.000 1.158 57 G CA 1.292 46.428 45.100 0.060 0.000 0.771 57 G HN 0.359 nan 8.290 nan 0.000 0.545 58 H N 0.887 120.040 119.070 0.138 0.000 2.387 58 H HA -0.007 4.553 4.556 0.007 0.000 0.299 58 H C 2.660 178.102 175.328 0.190 0.000 1.090 58 H CA 1.866 58.068 56.048 0.257 0.000 1.332 58 H CB -0.598 29.473 29.762 0.515 0.000 1.386 58 H HN 0.229 nan 8.280 nan 0.000 0.516 59 G N 0.585 109.418 108.800 0.056 0.000 2.440 59 G HA2 -0.309 3.655 3.960 0.008 0.000 0.218 59 G HA3 -0.309 3.655 3.960 0.008 0.000 0.218 59 G C 1.757 176.655 174.900 -0.004 0.000 1.154 59 G CA 0.799 45.903 45.100 0.007 0.000 0.767 59 G HN 0.394 nan 8.290 nan 0.000 0.552 60 K N 0.357 120.766 120.400 0.015 0.000 2.026 60 K HA -0.084 4.240 4.320 0.008 0.000 0.208 60 K C 2.568 179.182 176.600 0.024 0.000 1.048 60 K CA 1.432 57.733 56.287 0.024 0.000 0.929 60 K CB -0.185 32.331 32.500 0.026 0.000 0.713 60 K HN 0.140 nan 8.250 nan 0.000 0.439 61 K N 0.241 120.644 120.400 0.005 0.000 2.044 61 K HA -0.151 4.174 4.320 0.008 0.000 0.210 61 K C 1.985 178.579 176.600 -0.009 0.000 1.049 61 K CA 1.644 57.939 56.287 0.014 0.000 0.927 61 K CB -0.201 32.322 32.500 0.038 0.000 0.713 61 K HN -0.028 nan 8.250 nan 0.000 0.443 62 V N 0.725 120.577 119.914 -0.103 0.000 2.295 62 V HA -0.282 3.843 4.120 0.008 0.000 0.246 62 V C 2.229 178.349 176.094 0.044 0.000 1.049 62 V CA 2.011 64.279 62.300 -0.054 0.000 1.024 62 V CB -0.854 30.893 31.823 -0.128 0.000 0.648 62 V HN 0.440 nan 8.190 nan 0.000 0.447 63 A N 0.266 123.139 122.820 0.088 0.000 1.873 63 A HA -0.324 4.000 4.320 0.008 0.000 0.218 63 A C 1.980 179.696 177.584 0.220 0.000 1.193 63 A CA 2.416 54.588 52.037 0.225 0.000 0.629 63 A CB -0.897 18.219 19.000 0.192 0.000 0.826 63 A HN 0.544 nan 8.150 nan 0.000 0.447 64 D N -0.133 120.350 120.400 0.139 0.000 2.133 64 D HA -0.094 4.551 4.640 0.008 0.000 0.195 64 D C 2.194 178.551 176.300 0.096 0.000 0.997 64 D CA 1.714 55.787 54.000 0.122 0.000 0.840 64 D CB -0.477 40.374 40.800 0.084 0.000 0.947 64 D HN 0.458 nan 8.370 nan 0.000 0.452 65 A N 0.305 123.164 122.820 0.065 0.000 1.933 65 A HA -0.106 4.219 4.320 0.008 0.000 0.218 65 A C 2.352 179.936 177.584 0.000 0.000 1.175 65 A CA 0.840 52.899 52.037 0.036 0.000 0.628 65 A CB -0.677 18.346 19.000 0.038 0.000 0.814 65 A HN 0.220 nan 8.150 nan 0.000 0.444 66 L N -0.898 120.305 121.223 -0.034 0.000 2.056 66 L HA -0.154 4.190 4.340 0.008 0.000 0.207 66 L C 2.802 179.521 176.870 -0.252 0.000 1.078 66 L CA 1.719 56.450 54.840 -0.182 0.000 0.749 66 L CB -0.959 40.901 42.059 -0.332 0.000 0.901 66 L HN 0.342 nan 8.230 nan 0.000 0.433 67 T N -0.447 114.041 114.554 -0.111 0.000 2.665 67 T HA -0.242 4.112 4.350 0.008 0.000 0.268 67 T C 1.677 176.413 174.700 0.060 0.000 1.035 67 T CA 2.042 64.162 62.100 0.033 0.000 1.151 67 T CB -0.372 68.669 68.868 0.289 0.000 0.862 67 T HN 0.301 nan 8.240 nan 0.000 0.438 68 N N 1.119 119.878 118.700 0.097 0.000 2.223 68 N HA -0.040 4.704 4.740 0.008 0.000 0.185 68 N C 1.800 177.456 175.510 0.244 0.000 1.016 68 N CA 1.357 54.513 53.050 0.177 0.000 0.863 68 N CB -0.352 38.190 38.487 0.092 0.000 0.983 68 N HN 0.377 nan 8.380 nan 0.000 0.429 69 A N -0.335 122.560 122.820 0.125 0.000 1.929 69 A HA -0.001 4.324 4.320 0.008 0.000 0.216 69 A C 2.350 180.066 177.584 0.220 0.000 1.176 69 A CA 1.250 53.387 52.037 0.166 0.000 0.628 69 A CB -0.674 18.386 19.000 0.101 0.000 0.816 69 A HN 0.171 nan 8.150 nan 0.000 0.444 70 V N -0.047 119.917 119.914 0.083 0.000 2.358 70 V HA -0.228 3.896 4.120 0.008 0.000 0.246 70 V C 3.053 179.125 176.094 -0.037 0.000 1.047 70 V CA 1.831 64.069 62.300 -0.103 0.000 1.035 70 V CB -1.195 30.450 31.823 -0.297 0.000 0.658 70 V HN 0.593 nan 8.190 nan 0.000 0.452 71 A N -0.340 122.479 122.820 -0.001 0.000 1.940 71 A HA -0.219 4.106 4.320 0.008 0.000 0.219 71 A C 1.550 178.950 177.584 -0.308 0.000 1.176 71 A CA 1.943 53.906 52.037 -0.123 0.000 0.631 71 A CB -0.590 18.352 19.000 -0.096 0.000 0.814 71 A HN 0.763 nan 8.150 nan 0.000 0.446 72 H N -1.917 117.166 119.070 0.023 0.000 2.490 72 H HA 0.363 4.926 4.556 0.012 0.000 0.285 72 H C 0.994 176.345 175.328 0.039 0.000 1.127 72 H CA -0.025 56.038 56.048 0.025 0.000 0.993 72 H CB 0.159 29.935 29.762 0.023 0.000 1.653 72 H HN 0.117 nan 8.280 nan 0.000 0.557 73 V N 0.216 120.190 119.914 0.101 0.000 2.546 73 V HA -0.245 3.880 4.120 0.008 0.000 0.254 73 V C 1.284 177.432 176.094 0.090 0.000 1.076 73 V CA 2.102 64.470 62.300 0.113 0.000 1.087 73 V CB 0.028 31.870 31.823 0.032 0.000 0.674 73 V HN 0.581 nan 8.190 nan 0.000 0.470 74 D N -0.769 119.669 120.400 0.064 0.000 2.323 74 D HA -0.006 4.639 4.640 0.008 0.000 0.209 74 D C 0.810 177.144 176.300 0.057 0.000 0.973 74 D CA 0.920 54.949 54.000 0.048 0.000 0.874 74 D CB 0.223 41.039 40.800 0.028 0.000 0.930 74 D HN 0.507 nan 8.370 nan 0.000 0.521 75 D N -0.446 120.005 120.400 0.085 0.000 2.940 75 D HA 0.149 4.794 4.640 0.008 0.000 0.366 75 D C 1.457 177.796 176.300 0.065 0.000 1.446 75 D CA -0.119 53.925 54.000 0.074 0.000 0.780 75 D CB 0.050 40.909 40.800 0.098 0.000 1.206 75 D HN -0.156 nan 8.370 nan 0.000 0.454 76 M N 0.137 119.770 119.600 0.055 0.000 2.082 76 M HA -0.098 4.387 4.480 0.008 0.000 0.258 76 M C -0.807 175.482 176.300 -0.019 0.000 1.069 76 M CA 1.960 57.274 55.300 0.023 0.000 1.102 76 M CB -1.083 31.522 32.600 0.008 0.000 1.336 76 M HN 0.099 nan 8.290 nan 0.000 0.404 77 P HA -0.136 nan 4.420 nan 0.000 0.216 77 P C 0.564 177.848 177.300 -0.027 0.000 1.150 77 P CA 1.514 64.596 63.100 -0.031 0.000 0.843 77 P CB -0.142 31.545 31.700 -0.022 0.000 0.787 78 N N -1.185 117.504 118.700 -0.019 0.000 2.220 78 N HA 0.003 4.747 4.740 0.008 0.000 0.182 78 N C 1.741 177.215 175.510 -0.060 0.000 1.023 78 N CA 1.026 54.060 53.050 -0.025 0.000 0.856 78 N CB -0.728 37.755 38.487 -0.006 0.000 0.997 78 N HN -0.064 nan 8.380 nan 0.000 0.429 79 A N 0.176 122.942 122.820 -0.089 0.000 2.070 79 A HA -0.018 4.307 4.320 0.008 0.000 0.220 79 A C 1.420 178.926 177.584 -0.130 0.000 1.159 79 A CA 1.069 52.982 52.037 -0.207 0.000 0.656 79 A CB -0.409 18.384 19.000 -0.344 0.000 0.800 79 A HN 0.270 nan 8.150 nan 0.000 0.453 80 L N 0.067 121.245 121.223 -0.074 0.000 2.910 80 L HA 0.062 4.407 4.340 0.008 0.000 0.252 80 L C 2.215 179.070 176.870 -0.025 0.000 1.195 80 L CA 0.500 55.311 54.840 -0.048 0.000 1.003 80 L CB -0.030 41.995 42.059 -0.057 0.000 1.328 80 L HN 0.475 nan 8.230 nan 0.000 0.540 81 S N 1.452 117.138 115.700 -0.024 0.000 2.380 81 S HA -0.369 4.106 4.470 0.008 0.000 0.229 81 S C 2.210 176.818 174.600 0.012 0.000 1.050 81 S CA 1.622 59.818 58.200 -0.007 0.000 1.100 81 S CB -0.529 62.668 63.200 -0.005 0.000 0.984 81 S HN 0.411 nan 8.310 nan 0.000 0.434 82 A N 1.629 124.459 122.820 0.017 0.000 1.892 82 A HA 0.019 4.344 4.320 0.008 0.000 0.218 82 A C 2.391 180.010 177.584 0.058 0.000 1.188 82 A CA 1.820 53.877 52.037 0.033 0.000 0.631 82 A CB -1.004 18.013 19.000 0.027 0.000 0.822 82 A HN 0.520 nan 8.150 nan 0.000 0.447 83 L N 0.263 121.529 121.223 0.072 0.000 2.093 83 L HA -0.145 4.200 4.340 0.008 0.000 0.208 83 L C 2.871 179.863 176.870 0.202 0.000 1.085 83 L CA 1.984 56.917 54.840 0.156 0.000 0.755 83 L CB -0.262 41.872 42.059 0.126 0.000 0.904 83 L HN 0.445 nan 8.230 nan 0.000 0.435 84 S N -1.092 114.658 115.700 0.082 0.000 2.383 84 S HA -0.168 4.307 4.470 0.008 0.000 0.227 84 S C 1.576 176.185 174.600 0.014 0.000 1.026 84 S CA 1.096 59.323 58.200 0.046 0.000 0.981 84 S CB -0.442 62.748 63.200 -0.017 0.000 0.818 84 S HN 0.403 nan 8.310 nan 0.000 0.472 85 D N 1.710 122.108 120.400 -0.003 0.000 2.088 85 D HA -0.072 4.573 4.640 0.008 0.000 0.191 85 D C 1.987 178.242 176.300 -0.074 0.000 0.992 85 D CA 0.910 54.880 54.000 -0.051 0.000 0.831 85 D CB -0.675 40.158 40.800 0.056 0.000 0.973 85 D HN 0.251 nan 8.370 nan 0.000 0.447 86 L N 0.743 121.972 121.223 0.009 0.000 1.997 86 L HA -0.259 4.086 4.340 0.008 0.000 0.216 86 L C 2.126 178.926 176.870 -0.116 0.000 1.074 86 L CA 2.059 56.877 54.840 -0.038 0.000 0.763 86 L CB -0.866 41.174 42.059 -0.032 0.000 0.890 86 L HN 0.118 nan 8.230 nan 0.000 0.434 87 H N -0.660 118.410 119.070 0.001 0.000 2.321 87 H HA 0.007 4.566 4.556 0.005 0.000 0.300 87 H C 2.156 177.399 175.328 -0.141 0.000 1.087 87 H CA 1.722 57.806 56.048 0.061 0.000 1.319 87 H CB -0.473 29.456 29.762 0.278 0.000 1.379 87 H HN 0.536 nan 8.280 nan 0.000 0.501 88 A N 0.263 122.962 122.820 -0.202 0.000 1.930 88 A HA -0.152 4.172 4.320 0.008 0.000 0.217 88 A C 1.456 178.699 177.584 -0.569 0.000 1.175 88 A CA 1.662 53.287 52.037 -0.686 0.000 0.627 88 A CB -0.181 18.445 19.000 -0.622 0.000 0.815 88 A HN 0.462 nan 8.150 nan 0.000 0.443 89 H N -1.561 117.419 119.070 -0.150 0.000 2.639 89 H HA 0.164 4.721 4.556 0.003 0.000 0.267 89 H C 1.766 177.031 175.328 -0.105 0.000 0.958 89 H CA 1.323 57.300 56.048 -0.118 0.000 1.221 89 H CB 0.263 29.983 29.762 -0.071 0.000 1.446 89 H HN 0.685 nan 8.280 nan 0.000 0.512 90 K N 0.816 121.203 120.400 -0.022 0.000 2.324 90 K HA 0.127 4.452 4.320 0.008 0.000 0.222 90 K C 1.809 178.355 176.600 -0.090 0.000 1.107 90 K CA 0.094 56.351 56.287 -0.051 0.000 0.873 90 K CB 0.059 32.528 32.500 -0.052 0.000 1.270 90 K HN -0.038 nan 8.250 nan 0.000 0.456 91 L N 1.086 122.227 121.223 -0.136 0.000 2.017 91 L HA -0.001 4.344 4.340 0.008 0.000 0.208 91 L C 0.667 177.511 176.870 -0.044 0.000 1.073 91 L CA 1.165 55.923 54.840 -0.135 0.000 0.745 91 L CB -0.493 41.399 42.059 -0.279 0.000 0.894 91 L HN 0.329 nan 8.230 nan 0.000 0.432 92 R N -0.435 120.024 120.500 -0.068 0.000 3.333 92 R HA -0.140 4.205 4.340 0.008 0.000 0.256 92 R C -0.585 175.806 176.300 0.151 0.000 1.010 92 R CA -0.187 55.871 56.100 -0.071 0.000 0.680 92 R CB -2.033 28.218 30.300 -0.082 0.000 1.102 92 R HN 0.109 nan 8.270 nan 0.000 0.440 93 V N 0.821 120.849 119.914 0.191 0.000 2.740 93 V HA -0.018 4.107 4.120 0.008 0.000 0.303 93 V C 1.245 177.510 176.094 0.285 0.000 1.054 93 V CA -0.016 62.254 62.300 -0.050 0.000 1.106 93 V CB 1.069 32.704 31.823 -0.312 0.000 0.957 93 V HN 0.221 nan 8.190 nan 0.000 0.486 94 D N 5.406 125.950 120.400 0.239 0.000 2.424 94 D HA 0.087 4.732 4.640 0.008 0.000 0.244 94 D C -1.615 174.820 176.300 0.226 0.000 1.134 94 D CA -1.383 52.789 54.000 0.285 0.000 0.881 94 D CB 1.967 42.924 40.800 0.261 0.000 1.191 94 D HN 0.251 nan 8.370 nan 0.000 0.445 95 P HA -0.160 nan 4.420 nan 0.000 0.217 95 P C 1.533 178.915 177.300 0.137 0.000 1.148 95 P CA 0.545 63.691 63.100 0.078 0.000 0.828 95 P CB 0.311 31.922 31.700 -0.147 0.000 0.783 96 V N -0.381 119.582 119.914 0.081 0.000 2.469 96 V HA -0.274 3.851 4.120 0.008 0.000 0.251 96 V C 1.725 177.826 176.094 0.012 0.000 1.064 96 V CA 2.124 64.445 62.300 0.034 0.000 1.066 96 V CB -1.471 30.367 31.823 0.025 0.000 0.667 96 V HN 0.191 nan 8.190 nan 0.000 0.461 97 N N -0.343 118.363 118.700 0.010 0.000 2.381 97 N HA -0.094 4.651 4.740 0.008 0.000 0.182 97 N C 1.558 176.960 175.510 -0.181 0.000 1.025 97 N CA 1.060 54.042 53.050 -0.113 0.000 0.888 97 N CB -0.282 38.085 38.487 -0.199 0.000 0.965 97 N HN 0.463 nan 8.380 nan 0.000 0.438 98 F N 1.386 121.261 119.950 -0.124 0.000 2.186 98 F HA -0.044 4.487 4.527 0.007 0.000 0.299 98 F C 2.004 177.736 175.800 -0.113 0.000 1.090 98 F CA 0.915 58.838 58.000 -0.129 0.000 1.307 98 F CB -0.056 38.842 39.000 -0.171 0.000 1.019 98 F HN -0.043 nan 8.300 nan 0.000 0.489 99 K N 0.357 120.783 120.400 0.043 0.000 2.097 99 K HA -0.134 4.191 4.320 0.008 0.000 0.206 99 K C 1.920 178.473 176.600 -0.078 0.000 1.049 99 K CA 1.274 57.550 56.287 -0.019 0.000 0.933 99 K CB -0.402 32.069 32.500 -0.049 0.000 0.717 99 K HN 0.318 nan 8.250 nan 0.000 0.442 100 L N 0.833 121.940 121.223 -0.192 0.000 2.027 100 L HA -0.125 4.220 4.340 0.008 0.000 0.206 100 L C 2.480 179.289 176.870 -0.101 0.000 1.074 100 L CA 0.858 55.487 54.840 -0.352 0.000 0.745 100 L CB -0.493 41.201 42.059 -0.609 0.000 0.898 100 L HN 0.197 nan 8.230 nan 0.000 0.433 101 L N -0.625 120.551 121.223 -0.078 0.000 2.056 101 L HA -0.182 4.162 4.340 0.008 0.000 0.207 101 L C 2.715 179.598 176.870 0.023 0.000 1.078 101 L CA 1.252 56.071 54.840 -0.034 0.000 0.749 101 L CB -0.081 41.931 42.059 -0.079 0.000 0.901 101 L HN 0.260 nan 8.230 nan 0.000 0.433 102 S N -1.089 114.633 115.700 0.036 0.000 2.359 102 S HA -0.295 4.180 4.470 0.008 0.000 0.224 102 S C 1.789 176.458 174.600 0.115 0.000 1.035 102 S CA 1.726 59.968 58.200 0.071 0.000 1.018 102 S CB -0.403 62.835 63.200 0.064 0.000 0.876 102 S HN 0.641 nan 8.310 nan 0.000 0.448 103 H N 0.332 119.426 119.070 0.039 0.000 2.321 103 H HA -0.076 4.485 4.556 0.007 0.000 0.300 103 H C 2.128 177.508 175.328 0.087 0.000 1.087 103 H CA 1.987 58.080 56.048 0.076 0.000 1.319 103 H CB -0.736 29.067 29.762 0.069 0.000 1.379 103 H HN 0.373 nan 8.280 nan 0.000 0.501 104 C N 0.048 119.352 119.300 0.007 0.000 2.419 104 C HA -0.045 4.420 4.460 0.008 0.000 0.283 104 C C 2.703 177.646 174.990 -0.077 0.000 1.373 104 C CA 0.639 59.624 59.018 -0.054 0.000 1.781 104 C CB -1.203 26.581 27.740 0.074 0.000 1.886 104 C HN 0.566 nan 8.230 nan 0.000 0.520 105 L N -0.107 121.105 121.223 -0.019 0.000 2.162 105 L HA 0.083 4.428 4.340 0.008 0.000 0.205 105 L C 2.244 179.119 176.870 0.008 0.000 1.086 105 L CA 1.524 56.387 54.840 0.038 0.000 0.778 105 L CB -0.652 41.468 42.059 0.103 0.000 0.928 105 L HN 0.272 nan 8.230 nan 0.000 0.446 106 L N -2.032 119.176 121.223 -0.025 0.000 1.976 106 L HA -0.212 4.133 4.340 0.008 0.000 0.209 106 L C 2.431 179.105 176.870 -0.328 0.000 1.071 106 L CA 1.121 55.921 54.840 -0.066 0.000 0.746 106 L CB -0.749 41.334 42.059 0.040 0.000 0.890 106 L HN 0.016 nan 8.230 nan 0.000 0.432 107 V N -0.187 119.522 119.914 -0.341 0.000 2.278 107 V HA -0.379 3.745 4.120 0.008 0.000 0.251 107 V C 2.571 178.464 176.094 -0.335 0.000 1.062 107 V CA 2.592 64.671 62.300 -0.369 0.000 1.038 107 V CB -1.008 30.610 31.823 -0.342 0.000 0.646 107 V HN 0.531 nan 8.190 nan 0.000 0.447 108 T N 0.023 114.437 114.554 -0.233 0.000 2.746 108 T HA -0.116 4.239 4.350 0.008 0.000 0.267 108 T C 1.847 176.408 174.700 -0.231 0.000 1.039 108 T CA 1.498 63.491 62.100 -0.177 0.000 1.142 108 T CB -0.250 68.557 68.868 -0.102 0.000 0.866 108 T HN 0.307 nan 8.240 nan 0.000 0.444 109 L N 0.580 121.657 121.223 -0.243 0.000 2.072 109 L HA -0.026 4.319 4.340 0.008 0.000 0.205 109 L C 3.117 179.751 176.870 -0.393 0.000 1.079 109 L CA 1.099 55.812 54.840 -0.212 0.000 0.752 109 L CB -0.785 41.276 42.059 0.005 0.000 0.906 109 L HN 0.247 nan 8.230 nan 0.000 0.436 110 A N 0.415 122.752 122.820 -0.805 0.000 1.892 110 A HA -0.268 4.057 4.320 0.008 0.000 0.218 110 A C 2.439 179.718 177.584 -0.507 0.000 1.188 110 A CA 2.090 53.488 52.037 -1.065 0.000 0.631 110 A CB -0.791 17.368 19.000 -1.402 0.000 0.822 110 A HN 0.428 nan 8.150 nan 0.000 0.447 111 A N -2.445 120.102 122.820 -0.455 0.000 2.121 111 A HA -0.093 4.231 4.320 0.008 0.000 0.218 111 A C 1.863 179.100 177.584 -0.578 0.000 1.154 111 A CA 1.475 53.236 52.037 -0.460 0.000 0.679 111 A CB -0.567 18.129 19.000 -0.506 0.000 0.795 111 A HN 0.713 nan 8.150 nan 0.000 0.458 112 H N -2.049 116.815 119.070 -0.345 0.000 3.017 112 H HA 0.335 4.896 4.556 0.008 0.000 0.255 112 H C 0.027 175.251 175.328 -0.174 0.000 0.990 112 H CA 0.208 56.064 56.048 -0.319 0.000 1.205 112 H CB 0.576 29.951 29.762 -0.644 0.000 1.460 112 H HN 0.282 nan 8.280 nan 0.000 0.478 113 L N 2.925 124.123 121.223 -0.042 0.000 2.960 113 L HA 0.186 4.531 4.340 0.008 0.000 0.274 113 L C -1.723 175.177 176.870 0.052 0.000 1.327 113 L CA -1.208 53.650 54.840 0.029 0.000 0.860 113 L CB 1.211 43.318 42.059 0.080 0.000 1.239 113 L HN -0.061 nan 8.230 nan 0.000 0.551 114 P HA -0.298 nan 4.420 nan 0.000 0.214 114 P C 1.547 178.895 177.300 0.079 0.000 1.172 114 P CA 2.099 65.218 63.100 0.031 0.000 0.925 114 P CB 0.360 32.054 31.700 -0.010 0.000 0.793 115 A N -0.194 122.659 122.820 0.054 0.000 1.940 115 A HA -0.217 4.108 4.320 0.008 0.000 0.219 115 A C 2.059 179.685 177.584 0.070 0.000 1.176 115 A CA 2.117 54.185 52.037 0.053 0.000 0.631 115 A CB -1.199 17.822 19.000 0.035 0.000 0.814 115 A HN 0.201 nan 8.150 nan 0.000 0.446 116 E N -1.538 118.717 120.200 0.091 0.000 2.299 116 E HA 0.076 4.431 4.350 0.008 0.000 0.193 116 E C 0.458 177.144 176.600 0.143 0.000 0.998 116 E CA 0.083 56.543 56.400 0.100 0.000 0.851 116 E CB -0.176 29.584 29.700 0.101 0.000 0.795 116 E HN 0.565 nan 8.360 nan 0.000 0.492 117 F N 2.616 122.574 119.950 0.013 0.000 2.733 117 F HA 0.107 4.638 4.527 0.007 0.000 0.344 117 F C 0.432 176.254 175.800 0.036 0.000 1.179 117 F CA -0.475 57.533 58.000 0.014 0.000 1.316 117 F CB -0.561 38.422 39.000 -0.028 0.000 1.577 117 F HN -0.195 nan 8.300 nan 0.000 0.591 118 T N 0.063 114.558 114.554 -0.099 0.000 2.828 118 T HA 0.221 4.576 4.350 0.008 0.000 0.290 118 T C -1.508 173.070 174.700 -0.204 0.000 1.019 118 T CA -1.522 60.521 62.100 -0.095 0.000 1.031 118 T CB 1.301 70.143 68.868 -0.043 0.000 1.001 118 T HN 0.099 nan 8.240 nan 0.000 0.531 119 P HA -0.062 nan 4.420 nan 0.000 0.216 119 P C 1.538 178.765 177.300 -0.120 0.000 1.150 119 P CA 1.652 64.692 63.100 -0.100 0.000 0.843 119 P CB -0.257 31.413 31.700 -0.051 0.000 0.787 120 A N -1.052 121.712 122.820 -0.092 0.000 1.970 120 A HA -0.081 4.244 4.320 0.008 0.000 0.216 120 A C 2.288 179.826 177.584 -0.077 0.000 1.170 120 A CA 1.264 53.258 52.037 -0.072 0.000 0.645 120 A CB -1.462 17.510 19.000 -0.046 0.000 0.816 120 A HN 0.025 nan 8.150 nan 0.000 0.447 121 V N -0.576 119.273 119.914 -0.109 0.000 2.453 121 V HA -0.259 3.865 4.120 0.008 0.000 0.247 121 V C 2.364 178.380 176.094 -0.130 0.000 1.048 121 V CA 2.151 64.392 62.300 -0.099 0.000 1.049 121 V CB -0.961 30.815 31.823 -0.078 0.000 0.672 121 V HN 0.851 nan 8.190 nan 0.000 0.457 122 H N 0.215 118.997 119.070 -0.480 0.000 2.319 122 H HA -0.192 4.368 4.556 0.007 0.000 0.299 122 H C 2.266 177.506 175.328 -0.147 0.000 1.092 122 H CA 1.481 57.199 56.048 -0.551 0.000 1.302 122 H CB 0.095 29.405 29.762 -0.753 0.000 1.373 122 H HN 0.418 nan 8.280 nan 0.000 0.497 123 A N 0.091 122.886 122.820 -0.041 0.000 1.902 123 A HA -0.182 4.143 4.320 0.008 0.000 0.217 123 A C 2.600 180.203 177.584 0.032 0.000 1.181 123 A CA 1.838 53.844 52.037 -0.052 0.000 0.623 123 A CB -0.833 18.115 19.000 -0.087 0.000 0.818 123 A HN 0.489 nan 8.150 nan 0.000 0.443 124 S N -0.238 115.484 115.700 0.036 0.000 2.348 124 S HA -0.088 4.386 4.470 0.008 0.000 0.221 124 S C 1.865 176.548 174.600 0.139 0.000 1.033 124 S CA 1.461 59.699 58.200 0.063 0.000 1.010 124 S CB -0.494 62.721 63.200 0.025 0.000 0.891 124 S HN 0.493 nan 8.310 nan 0.000 0.442 125 L N 1.076 122.398 121.223 0.165 0.000 2.079 125 L HA -0.197 4.148 4.340 0.008 0.000 0.210 125 L C 2.337 179.387 176.870 0.300 0.000 1.081 125 L CA 1.516 56.518 54.840 0.270 0.000 0.752 125 L CB -0.548 41.688 42.059 0.294 0.000 0.896 125 L HN 0.313 nan 8.230 nan 0.000 0.433 126 D N 0.019 120.565 120.400 0.244 0.000 2.097 126 D HA -0.195 4.449 4.640 0.008 0.000 0.195 126 D C 2.184 178.566 176.300 0.135 0.000 0.989 126 D CA 1.332 55.453 54.000 0.201 0.000 0.827 126 D CB 0.153 41.078 40.800 0.208 0.000 0.966 126 D HN 0.079 nan 8.370 nan 0.000 0.456 127 K N -0.817 119.656 120.400 0.122 0.000 2.063 127 K HA -0.155 4.169 4.320 0.008 0.000 0.208 127 K C 2.035 178.692 176.600 0.095 0.000 1.048 127 K CA 1.039 57.378 56.287 0.086 0.000 0.928 127 K CB -0.344 32.205 32.500 0.080 0.000 0.713 127 K HN 0.205 nan 8.250 nan 0.000 0.442 128 F N 1.746 121.700 119.950 0.007 0.000 2.075 128 F HA -0.182 4.349 4.527 0.006 0.000 0.297 128 F C 1.738 177.523 175.800 -0.024 0.000 1.113 128 F CA 1.429 59.421 58.000 -0.013 0.000 1.218 128 F CB -0.319 38.674 39.000 -0.012 0.000 0.984 128 F HN -0.112 nan 8.300 nan 0.000 0.472 129 L N -0.117 121.024 121.223 -0.137 0.000 2.093 129 L HA -0.164 4.180 4.340 0.008 0.000 0.208 129 L C 2.796 179.551 176.870 -0.192 0.000 1.085 129 L CA 1.007 55.709 54.840 -0.229 0.000 0.755 129 L CB -1.236 40.816 42.059 -0.012 0.000 0.904 129 L HN 0.292 nan 8.230 nan 0.000 0.435 130 A N -0.398 122.362 122.820 -0.100 0.000 1.865 130 A HA -0.228 4.097 4.320 0.008 0.000 0.217 130 A C 2.524 180.015 177.584 -0.154 0.000 1.191 130 A CA 2.242 54.224 52.037 -0.092 0.000 0.623 130 A CB -0.781 18.193 19.000 -0.043 0.000 0.826 130 A HN 0.350 nan 8.150 nan 0.000 0.444 131 S N -0.559 115.043 115.700 -0.163 0.000 2.370 131 S HA -0.153 4.321 4.470 0.008 0.000 0.226 131 S C 1.891 176.340 174.600 -0.250 0.000 1.033 131 S CA 1.506 59.602 58.200 -0.174 0.000 1.011 131 S CB -0.508 62.622 63.200 -0.117 0.000 0.852 131 S HN 0.348 nan 8.310 nan 0.000 0.457 132 V N 1.235 120.926 119.914 -0.372 0.000 2.407 132 V HA -0.148 3.977 4.120 0.008 0.000 0.248 132 V C 2.394 178.300 176.094 -0.313 0.000 1.055 132 V CA 1.846 63.913 62.300 -0.389 0.000 1.049 132 V CB -0.800 30.683 31.823 -0.567 0.000 0.662 132 V HN 0.417 nan 8.190 nan 0.000 0.455 133 S N -0.524 115.000 115.700 -0.292 0.000 2.368 133 S HA -0.177 4.298 4.470 0.008 0.000 0.224 133 S C 2.112 176.421 174.600 -0.485 0.000 1.029 133 S CA 1.823 59.797 58.200 -0.377 0.000 0.988 133 S CB -0.354 62.718 63.200 -0.214 0.000 0.838 133 S HN 0.671 nan 8.310 nan 0.000 0.462 134 T N 2.203 116.561 114.554 -0.327 0.000 2.684 134 T HA -0.086 4.268 4.350 0.008 0.000 0.267 134 T C 1.941 176.472 174.700 -0.282 0.000 1.036 134 T CA 1.395 63.326 62.100 -0.282 0.000 1.148 134 T CB -0.495 68.262 68.868 -0.186 0.000 0.863 134 T HN 0.167 nan 8.240 nan 0.000 0.436 135 V N 1.640 121.405 119.914 -0.248 0.000 2.295 135 V HA -0.111 4.014 4.120 0.008 0.000 0.246 135 V C 2.449 178.402 176.094 -0.235 0.000 1.049 135 V CA 1.476 63.656 62.300 -0.200 0.000 1.024 135 V CB -0.650 31.077 31.823 -0.160 0.000 0.648 135 V HN 0.470 nan 8.190 nan 0.000 0.447 136 L N 0.572 121.591 121.223 -0.341 0.000 2.362 136 L HA -0.072 4.273 4.340 0.008 0.000 0.219 136 L C 2.122 178.745 176.870 -0.412 0.000 1.134 136 L CA 1.807 56.424 54.840 -0.371 0.000 0.807 136 L CB -0.786 40.981 42.059 -0.486 0.000 0.927 136 L HN 0.618 nan 8.230 nan 0.000 0.447 137 T N -5.707 108.508 114.554 -0.566 0.000 3.084 137 T HA 0.049 4.403 4.350 0.008 0.000 0.270 137 T C 1.675 176.180 174.700 -0.326 0.000 1.008 137 T CA 0.359 62.035 62.100 -0.706 0.000 0.900 137 T CB 0.228 68.414 68.868 -1.136 0.000 1.084 137 T HN 0.261 nan 8.240 nan 0.000 0.538 138 S N 2.100 117.689 115.700 -0.185 0.000 2.423 138 S HA 0.011 4.485 4.470 0.008 0.000 0.231 138 S C 1.467 176.067 174.600 0.000 0.000 1.014 138 S CA 0.380 58.524 58.200 -0.093 0.000 0.965 138 S CB -0.491 62.656 63.200 -0.088 0.000 0.785 138 S HN 0.559 nan 8.310 nan 0.000 0.495 139 K N -0.120 120.313 120.400 0.055 0.000 2.570 139 K HA 0.303 4.627 4.320 0.008 0.000 0.210 139 K C 0.237 176.903 176.600 0.110 0.000 1.048 139 K CA -0.238 56.086 56.287 0.061 0.000 1.167 139 K CB -0.042 32.445 32.500 -0.021 0.000 0.892 139 K HN 0.430 nan 8.250 nan 0.000 0.480 140 Y N 1.657 121.917 120.300 -0.068 0.000 2.314 140 Y HA -0.169 4.385 4.550 0.006 0.000 0.293 140 Y C 1.064 176.976 175.900 0.020 0.000 1.129 140 Y CA 0.594 58.672 58.100 -0.036 0.000 1.201 140 Y CB 0.424 38.859 38.460 -0.043 0.000 0.999 140 Y HN 0.156 nan 8.280 nan 0.000 0.541 141 R N 0.000 120.593 120.500 0.155 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.160 56.100 0.099 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