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 1nih_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.696 124.937 121.223 0.030 0.000 2.369 2 L HA 0.440 4.807 4.340 0.045 0.000 0.279 2 L C 1.120 178.004 176.870 0.024 0.000 1.108 2 L CA 0.307 55.171 54.840 0.041 0.000 0.852 2 L CB 1.470 43.567 42.059 0.064 0.000 1.169 2 L HN 1.062 nan 8.230 nan 0.000 0.452 3 S N 5.155 120.866 115.700 0.018 0.000 2.655 3 S HA 0.351 4.848 4.470 0.045 0.000 0.265 3 S C -1.477 173.127 174.600 0.007 0.000 1.240 3 S CA -1.118 57.088 58.200 0.010 0.000 0.986 3 S CB 1.075 64.279 63.200 0.006 0.000 0.985 3 S HN 0.498 nan 8.310 nan 0.000 0.562 4 P HA -0.027 nan 4.420 nan 0.000 0.219 4 P C 1.481 178.780 177.300 -0.002 0.000 1.150 4 P CA 1.582 64.682 63.100 -0.000 0.000 0.814 4 P CB -0.372 31.328 31.700 -0.001 0.000 0.787 5 A N 0.989 123.809 122.820 -0.001 0.000 1.908 5 A HA -0.212 4.135 4.320 0.045 0.000 0.218 5 A C 2.071 179.654 177.584 -0.002 0.000 1.181 5 A CA 2.090 54.126 52.037 -0.002 0.000 0.627 5 A CB -1.343 17.656 19.000 -0.001 0.000 0.818 5 A HN 0.097 nan 8.150 nan 0.000 0.445 6 D N 0.036 120.438 120.400 0.003 0.000 2.104 6 D HA -0.150 4.517 4.640 0.045 0.000 0.194 6 D C 1.910 178.201 176.300 -0.016 0.000 0.994 6 D CA 1.577 55.581 54.000 0.006 0.000 0.830 6 D CB -0.323 40.492 40.800 0.026 0.000 0.959 6 D HN 0.553 nan 8.370 nan 0.000 0.452 7 K N 0.277 120.665 120.400 -0.020 0.000 2.097 7 K HA -0.069 4.278 4.320 0.045 0.000 0.206 7 K C 2.196 178.766 176.600 -0.050 0.000 1.049 7 K CA 1.042 57.300 56.287 -0.048 0.000 0.933 7 K CB -0.323 32.159 32.500 -0.029 0.000 0.717 7 K HN 0.065 nan 8.250 nan 0.000 0.442 8 T N 1.741 116.279 114.554 -0.026 0.000 2.737 8 T HA -0.084 4.293 4.350 0.045 0.000 0.265 8 T C 1.640 176.335 174.700 -0.009 0.000 1.038 8 T CA 1.327 63.418 62.100 -0.016 0.000 1.144 8 T CB -0.234 68.630 68.868 -0.007 0.000 0.866 8 T HN 0.199 nan 8.240 nan 0.000 0.434 9 N N 0.980 119.676 118.700 -0.006 0.000 2.084 9 N HA -0.061 4.706 4.740 0.045 0.000 0.190 9 N C 1.956 177.473 175.510 0.012 0.000 1.030 9 N CA 0.751 53.807 53.050 0.009 0.000 0.849 9 N CB -0.819 37.674 38.487 0.010 0.000 1.012 9 N HN 0.184 nan 8.380 nan 0.000 0.423 10 V N 1.545 121.435 119.914 -0.039 0.000 2.427 10 V HA -0.156 3.991 4.120 0.045 0.000 0.248 10 V C 2.070 178.131 176.094 -0.055 0.000 1.051 10 V CA 1.426 63.662 62.300 -0.106 0.000 1.048 10 V CB -0.297 31.305 31.823 -0.368 0.000 0.666 10 V HN 0.321 nan 8.190 nan 0.000 0.456 11 K N 0.088 120.458 120.400 -0.050 0.000 2.217 11 K HA -0.006 4.341 4.320 0.045 0.000 0.202 11 K C 2.256 178.897 176.600 0.068 0.000 1.051 11 K CA 1.188 57.482 56.287 0.012 0.000 0.952 11 K CB -0.269 32.221 32.500 -0.016 0.000 0.736 11 K HN 0.470 nan 8.250 nan 0.000 0.453 12 A N 1.548 124.398 122.820 0.050 0.000 1.898 12 A HA -0.061 4.286 4.320 0.045 0.000 0.216 12 A C 2.339 179.970 177.584 0.078 0.000 1.181 12 A CA 1.771 53.840 52.037 0.054 0.000 0.620 12 A CB -0.496 18.528 19.000 0.039 0.000 0.819 12 A HN 0.302 nan 8.150 nan 0.000 0.442 13 A N -1.972 120.915 122.820 0.111 0.000 1.930 13 A HA -0.054 4.293 4.320 0.045 0.000 0.215 13 A C 2.100 179.762 177.584 0.129 0.000 1.176 13 A CA 0.979 53.098 52.037 0.136 0.000 0.632 13 A CB -0.741 18.374 19.000 0.191 0.000 0.819 13 A HN 0.793 nan 8.150 nan 0.000 0.445 14 W N 0.900 122.216 121.300 0.026 0.000 2.388 14 W HA -0.119 4.554 4.660 0.022 0.000 0.294 14 W C 2.075 178.606 176.519 0.021 0.000 1.212 14 W CA 1.472 58.834 57.345 0.029 0.000 1.271 14 W CB -0.347 29.096 29.460 -0.028 0.000 1.126 14 W HN 0.401 nan 8.180 nan 0.000 0.535 15 G N 0.741 109.599 108.800 0.097 0.000 2.442 15 G HA2 -0.347 3.640 3.960 0.045 0.000 0.219 15 G HA3 -0.347 3.640 3.960 0.045 0.000 0.219 15 G C 1.437 176.302 174.900 -0.058 0.000 1.141 15 G CA 1.392 46.504 45.100 0.020 0.000 0.763 15 G HN 0.147 nan 8.290 nan 0.000 0.554 16 K N 0.190 120.564 120.400 -0.044 0.000 2.103 16 K HA 0.079 4.426 4.320 0.045 0.000 0.204 16 K C 2.523 179.075 176.600 -0.079 0.000 1.052 16 K CA 0.682 56.949 56.287 -0.033 0.000 0.945 16 K CB -0.518 31.991 32.500 0.015 0.000 0.722 16 K HN 0.155 nan 8.250 nan 0.000 0.443 17 V N -0.051 119.733 119.914 -0.218 0.000 2.214 17 V HA -0.175 3.972 4.120 0.045 0.000 0.247 17 V C 1.643 177.500 176.094 -0.395 0.000 1.051 17 V CA 2.024 64.093 62.300 -0.386 0.000 1.003 17 V CB -1.354 29.927 31.823 -0.904 0.000 0.635 17 V HN 0.740 nan 8.190 nan 0.000 0.447 18 G N -0.869 107.683 108.800 -0.413 0.000 2.525 18 G HA2 -0.117 3.870 3.960 0.045 0.000 0.248 18 G HA3 -0.117 3.870 3.960 0.045 0.000 0.248 18 G C 0.681 175.412 174.900 -0.282 0.000 1.238 18 G CA 0.085 45.029 45.100 -0.259 0.000 0.926 18 G HN 1.390 nan 8.290 nan 0.000 0.574 19 A N -0.896 121.737 122.820 -0.311 0.000 2.264 19 A HA 0.256 4.603 4.320 0.045 0.000 0.207 19 A C 1.556 178.941 177.584 -0.332 0.000 1.196 19 A CA 2.045 53.902 52.037 -0.301 0.000 0.778 19 A CB -0.496 18.308 19.000 -0.327 0.000 0.779 19 A HN 0.723 nan 8.150 nan 0.000 0.483 20 H N -1.638 117.190 119.070 -0.403 0.000 2.705 20 H HA 0.342 4.923 4.556 0.042 0.000 0.269 20 H C 2.273 177.108 175.328 -0.821 0.000 0.998 20 H CA 0.411 56.067 56.048 -0.653 0.000 1.193 20 H CB -0.144 29.084 29.762 -0.890 0.000 1.485 20 H HN 0.492 nan 8.280 nan 0.000 0.521 21 A N 0.969 123.511 122.820 -0.463 0.000 1.884 21 A HA -0.198 4.149 4.320 0.045 0.000 0.219 21 A C 2.746 180.292 177.584 -0.063 0.000 1.197 21 A CA 2.021 53.900 52.037 -0.263 0.000 0.637 21 A CB -1.273 17.703 19.000 -0.040 0.000 0.827 21 A HN 0.450 nan 8.150 nan 0.000 0.450 22 G N -0.823 107.948 108.800 -0.048 0.000 2.513 22 G HA2 -0.343 3.644 3.960 0.045 0.000 0.219 22 G HA3 -0.343 3.644 3.960 0.045 0.000 0.219 22 G C 1.506 176.406 174.900 0.000 0.000 1.160 22 G CA 1.361 46.460 45.100 -0.002 0.000 0.767 22 G HN 0.702 nan 8.290 nan 0.000 0.571 23 E N -0.899 119.271 120.200 -0.049 0.000 2.047 23 E HA -0.136 4.241 4.350 0.045 0.000 0.191 23 E C 2.284 178.952 176.600 0.113 0.000 0.987 23 E CA 0.805 57.205 56.400 -0.000 0.000 0.799 23 E CB -0.150 29.511 29.700 -0.065 0.000 0.752 23 E HN 0.499 nan 8.360 nan 0.000 0.449 24 Y N -0.003 120.215 120.300 -0.136 0.000 2.242 24 Y HA 0.015 4.582 4.550 0.029 0.000 0.291 24 Y C 2.377 178.252 175.900 -0.043 0.000 1.137 24 Y CA 0.985 58.989 58.100 -0.160 0.000 1.181 24 Y CB -1.228 37.093 38.460 -0.231 0.000 0.989 24 Y HN 0.159 nan 8.280 nan 0.000 0.527 25 G N -0.121 108.776 108.800 0.162 0.000 2.459 25 G HA2 -0.242 3.746 3.960 0.045 0.000 0.217 25 G HA3 -0.242 3.746 3.960 0.045 0.000 0.217 25 G C 1.998 176.941 174.900 0.071 0.000 1.183 25 G CA 1.455 46.627 45.100 0.120 0.000 0.776 25 G HN 0.445 nan 8.290 nan 0.000 0.552 26 A N 0.576 123.437 122.820 0.067 0.000 1.877 26 A HA -0.063 4.284 4.320 0.045 0.000 0.216 26 A C 2.187 179.794 177.584 0.039 0.000 1.186 26 A CA 2.092 54.162 52.037 0.055 0.000 0.620 26 A CB -0.532 18.500 19.000 0.052 0.000 0.822 26 A HN 0.492 nan 8.150 nan 0.000 0.443 27 E N -0.189 120.042 120.200 0.053 0.000 2.110 27 E HA -0.115 4.262 4.350 0.045 0.000 0.193 27 E C 2.146 178.740 176.600 -0.009 0.000 0.988 27 E CA 0.931 57.356 56.400 0.041 0.000 0.804 27 E CB -0.256 29.477 29.700 0.056 0.000 0.745 27 E HN 0.537 nan 8.360 nan 0.000 0.458 28 A N 1.366 124.176 122.820 -0.016 0.000 1.892 28 A HA -0.204 4.143 4.320 0.045 0.000 0.218 28 A C 2.217 179.726 177.584 -0.124 0.000 1.188 28 A CA 1.277 53.286 52.037 -0.048 0.000 0.631 28 A CB -0.765 18.231 19.000 -0.007 0.000 0.822 28 A HN 0.334 nan 8.150 nan 0.000 0.447 29 L N -1.146 119.974 121.223 -0.171 0.000 1.970 29 L HA -0.250 4.117 4.340 0.045 0.000 0.212 29 L C 2.735 179.214 176.870 -0.652 0.000 1.071 29 L CA 2.149 56.719 54.840 -0.450 0.000 0.751 29 L CB -0.587 41.293 42.059 -0.297 0.000 0.889 29 L HN 0.629 nan 8.230 nan 0.000 0.432 30 E N 0.141 120.191 120.200 -0.251 0.000 2.070 30 E HA -0.285 4.092 4.350 0.045 0.000 0.197 30 E C 2.304 178.881 176.600 -0.038 0.000 1.004 30 E CA 1.585 57.967 56.400 -0.031 0.000 0.805 30 E CB 0.020 29.763 29.700 0.073 0.000 0.744 30 E HN 0.262 nan 8.360 nan 0.000 0.451 31 R N -0.316 120.141 120.500 -0.071 0.000 2.096 31 R HA -0.132 4.235 4.340 0.045 0.000 0.235 31 R C 2.509 178.770 176.300 -0.065 0.000 1.127 31 R CA 1.633 57.692 56.100 -0.068 0.000 0.968 31 R CB -0.271 29.984 30.300 -0.074 0.000 0.861 31 R HN 0.377 nan 8.270 nan 0.000 0.440 32 M N -0.203 119.343 119.600 -0.090 0.000 2.099 32 M HA -0.133 4.374 4.480 0.045 0.000 0.262 32 M C 1.217 177.583 176.300 0.109 0.000 1.067 32 M CA 1.716 57.049 55.300 0.055 0.000 1.124 32 M CB 0.032 32.596 32.600 -0.061 0.000 1.353 32 M HN 0.006 nan 8.290 nan 0.000 0.410 33 F N 0.482 120.487 119.950 0.092 0.000 2.293 33 F HA -0.091 4.532 4.527 0.161 0.000 0.300 33 F C 1.983 177.799 175.800 0.026 0.000 1.086 33 F CA 1.008 59.052 58.000 0.073 0.000 1.375 33 F CB -0.949 38.070 39.000 0.032 0.000 1.045 33 F HN 0.168 nan 8.300 nan 0.000 0.516 34 L N -1.690 119.613 121.223 0.133 0.000 2.307 34 L HA -0.035 4.332 4.340 0.045 0.000 0.211 34 L C 2.087 178.899 176.870 -0.097 0.000 1.099 34 L CA 0.657 55.514 54.840 0.029 0.000 0.816 34 L CB -0.377 41.678 42.059 -0.007 0.000 0.952 34 L HN -0.015 nan 8.230 nan 0.000 0.455 35 S N -0.722 114.825 115.700 -0.254 0.000 2.470 35 S HA 0.156 4.653 4.470 0.045 0.000 0.222 35 S C 0.150 174.249 174.600 -0.834 0.000 1.024 35 S CA 0.286 58.119 58.200 -0.612 0.000 0.931 35 S CB 0.240 62.880 63.200 -0.934 0.000 0.791 35 S HN 0.164 nan 8.310 nan 0.000 0.513 36 F N 1.448 121.461 119.950 0.105 0.000 2.686 36 F HA 0.406 4.949 4.527 0.026 0.000 0.365 36 F C -2.437 173.453 175.800 0.150 0.000 1.196 36 F CA -2.501 55.567 58.000 0.114 0.000 1.198 36 F CB 1.153 40.223 39.000 0.116 0.000 1.454 36 F HN -0.071 nan 8.300 nan 0.000 0.539 37 P HA -0.050 nan 4.420 nan 0.000 0.237 37 P C 1.508 178.929 177.300 0.202 0.000 1.178 37 P CA 0.915 64.138 63.100 0.206 0.000 0.766 37 P CB -0.217 31.554 31.700 0.119 0.000 0.876 38 T N -3.375 111.306 114.554 0.213 0.000 2.962 38 T HA -0.125 4.253 4.350 0.045 0.000 0.270 38 T C 1.699 176.535 174.700 0.227 0.000 1.088 38 T CA 1.762 63.962 62.100 0.166 0.000 1.127 38 T CB -1.678 67.277 68.868 0.145 0.000 0.883 38 T HN 0.229 nan 8.240 nan 0.000 0.493 39 T N 0.519 115.281 114.554 0.347 0.000 2.881 39 T HA -0.010 4.367 4.350 0.045 0.000 0.270 39 T C 1.821 176.862 174.700 0.567 0.000 1.068 39 T CA 0.743 63.128 62.100 0.475 0.000 1.131 39 T CB -0.504 68.639 68.868 0.460 0.000 0.871 39 T HN 0.431 nan 8.240 nan 0.000 0.479 40 K N 1.375 122.030 120.400 0.425 0.000 2.281 40 K HA -0.081 4.266 4.320 0.045 0.000 0.203 40 K C 2.503 179.177 176.600 0.123 0.000 1.046 40 K CA 1.588 58.008 56.287 0.222 0.000 0.938 40 K CB -0.577 31.945 32.500 0.037 0.000 0.737 40 K HN 0.712 nan 8.250 nan 0.000 0.458 41 T N -1.885 112.668 114.554 -0.001 0.000 3.077 41 T HA -0.148 4.229 4.350 0.045 0.000 0.269 41 T C 1.376 175.878 174.700 -0.330 0.000 1.146 41 T CA 0.878 62.868 62.100 -0.184 0.000 1.091 41 T CB -0.266 68.428 68.868 -0.290 0.000 0.892 41 T HN 0.175 nan 8.240 nan 0.000 0.533 42 Y N -0.033 120.222 120.300 -0.075 0.000 2.510 42 Y HA 0.406 4.981 4.550 0.042 0.000 0.273 42 Y C 0.617 176.116 175.900 -0.667 0.000 1.119 42 Y CA -0.822 57.069 58.100 -0.349 0.000 1.286 42 Y CB 0.223 38.424 38.460 -0.432 0.000 1.061 42 Y HN 0.270 nan 8.280 nan 0.000 0.542 43 F N 1.041 120.991 119.950 0.001 0.000 2.798 43 F HA 0.342 4.965 4.527 0.160 0.000 0.333 43 F C -1.737 174.060 175.800 -0.005 0.000 1.324 43 F CA -2.181 55.714 58.000 -0.174 0.000 1.183 43 F CB 0.407 39.081 39.000 -0.543 0.000 1.132 43 F HN -0.081 nan 8.300 nan 0.000 0.521 44 P HA -0.161 nan 4.420 nan 0.000 0.225 44 P C 1.153 178.606 177.300 0.254 0.000 1.156 44 P CA 1.465 64.663 63.100 0.163 0.000 0.787 44 P CB -0.071 31.666 31.700 0.062 0.000 0.802 45 H N -2.788 116.344 119.070 0.104 0.000 2.539 45 H HA 0.199 4.785 4.556 0.050 0.000 0.267 45 H C 0.094 175.627 175.328 0.342 0.000 0.982 45 H CA -0.735 55.416 56.048 0.173 0.000 1.146 45 H CB -0.969 28.881 29.762 0.147 0.000 1.382 45 H HN -0.004 nan 8.280 nan 0.000 0.577 46 F N 2.002 121.852 119.950 -0.166 0.000 2.377 46 F HA 0.202 4.722 4.527 -0.011 0.000 0.328 46 F C 0.556 176.293 175.800 -0.106 0.000 1.094 46 F CA -1.764 56.122 58.000 -0.189 0.000 1.093 46 F CB 1.145 40.029 39.000 -0.192 0.000 1.214 46 F HN -0.012 nan 8.300 nan 0.000 0.518 47 D N 3.126 123.513 120.400 -0.021 0.000 2.348 47 D HA 0.111 4.778 4.640 0.045 0.000 0.259 47 D C 0.436 176.723 176.300 -0.021 0.000 1.296 47 D CA 0.468 54.443 54.000 -0.042 0.000 0.931 47 D CB 0.127 40.865 40.800 -0.102 0.000 1.067 47 D HN 0.466 nan 8.370 nan 0.000 0.503 48 L N 2.470 123.681 121.223 -0.019 0.000 2.667 48 L HA 0.097 4.465 4.340 0.045 0.000 0.232 48 L C 1.077 177.953 176.870 0.010 0.000 1.138 48 L CA -0.290 54.510 54.840 -0.068 0.000 0.921 48 L CB -0.203 41.682 42.059 -0.290 0.000 1.180 48 L HN 0.292 nan 8.230 nan 0.000 0.487 49 S N -1.758 113.955 115.700 0.022 0.000 2.593 49 S HA 0.036 4.533 4.470 0.045 0.000 0.269 49 S C 0.165 174.828 174.600 0.105 0.000 1.334 49 S CA -0.474 57.766 58.200 0.065 0.000 1.015 49 S CB 0.564 63.791 63.200 0.045 0.000 0.912 49 S HN 0.283 nan 8.310 nan 0.000 0.541 50 H N 1.140 120.226 119.070 0.027 0.000 3.140 50 H HA 0.291 4.870 4.556 0.039 0.000 0.316 50 H C 1.734 177.073 175.328 0.017 0.000 0.986 50 H CA 1.724 57.789 56.048 0.029 0.000 1.397 50 H CB -0.361 29.413 29.762 0.020 0.000 1.377 50 H HN 1.267 nan 8.280 nan 0.000 0.585 51 G N 3.149 111.576 108.800 -0.622 0.000 2.168 51 G HA2 -0.343 3.644 3.960 0.045 0.000 0.263 51 G HA3 -0.343 3.644 3.960 0.045 0.000 0.263 51 G C 0.559 175.343 174.900 -0.193 0.000 0.977 51 G CA 0.709 45.536 45.100 -0.455 0.000 0.659 51 G HN 0.982 nan 8.290 nan 0.000 0.533 52 S N -0.101 115.526 115.700 -0.122 0.000 2.561 52 S HA 0.398 4.895 4.470 0.045 0.000 0.294 52 S C 1.784 176.321 174.600 -0.104 0.000 1.294 52 S CA 0.787 58.929 58.200 -0.097 0.000 1.055 52 S CB 0.909 64.061 63.200 -0.080 0.000 0.819 52 S HN 1.734 nan 8.310 nan 0.000 0.503 53 A N 3.764 126.514 122.820 -0.116 0.000 2.123 53 A HA 0.076 4.423 4.320 0.045 0.000 0.214 53 A C 2.136 179.639 177.584 -0.135 0.000 1.152 53 A CA 0.780 52.757 52.037 -0.101 0.000 0.728 53 A CB -0.384 18.564 19.000 -0.087 0.000 0.814 53 A HN 0.935 nan 8.150 nan 0.000 0.464 54 Q N -0.554 119.100 119.800 -0.243 0.000 2.049 54 Q HA -0.080 4.287 4.340 0.045 0.000 0.198 54 Q C 2.063 177.915 176.000 -0.246 0.000 0.971 54 Q CA 1.584 57.113 55.803 -0.456 0.000 0.833 54 Q CB -0.135 28.078 28.738 -0.875 0.000 0.896 54 Q HN 0.458 nan 8.270 nan 0.000 0.434 55 V N 1.045 120.913 119.914 -0.076 0.000 2.295 55 V HA -0.273 3.874 4.120 0.045 0.000 0.246 55 V C 1.936 178.100 176.094 0.117 0.000 1.049 55 V CA 1.865 64.254 62.300 0.149 0.000 1.024 55 V CB -0.344 31.576 31.823 0.161 0.000 0.648 55 V HN 0.262 nan 8.190 nan 0.000 0.447 56 K N 0.295 120.715 120.400 0.034 0.000 2.209 56 K HA -0.075 4.273 4.320 0.045 0.000 0.204 56 K C 2.077 178.705 176.600 0.046 0.000 1.048 56 K CA 1.301 57.605 56.287 0.029 0.000 0.940 56 K CB -0.539 31.955 32.500 -0.010 0.000 0.729 56 K HN 0.553 nan 8.250 nan 0.000 0.451 57 G N -0.883 107.946 108.800 0.048 0.000 2.494 57 G HA2 -0.218 3.770 3.960 0.045 0.000 0.216 57 G HA3 -0.218 3.770 3.960 0.045 0.000 0.216 57 G C 1.220 176.215 174.900 0.159 0.000 1.140 57 G CA 0.486 45.628 45.100 0.070 0.000 0.801 57 G HN 0.302 nan 8.290 nan 0.000 0.536 58 H N 0.534 119.689 119.070 0.142 0.000 2.415 58 H HA 0.111 4.590 4.556 -0.128 0.000 0.297 58 H C 2.671 178.097 175.328 0.163 0.000 1.048 58 H CA 1.424 57.609 56.048 0.228 0.000 1.365 58 H CB -0.367 29.645 29.762 0.417 0.000 1.421 58 H HN 0.195 nan 8.280 nan 0.000 0.533 59 G N 1.400 110.275 108.800 0.126 0.000 2.556 59 G HA2 -0.406 3.581 3.960 0.045 0.000 0.220 59 G HA3 -0.406 3.581 3.960 0.045 0.000 0.220 59 G C 1.756 176.672 174.900 0.027 0.000 1.156 59 G CA 1.202 46.335 45.100 0.055 0.000 0.766 59 G HN 0.432 nan 8.290 nan 0.000 0.583 60 K N 1.081 121.500 120.400 0.031 0.000 2.026 60 K HA -0.115 4.232 4.320 0.045 0.000 0.208 60 K C 2.446 179.058 176.600 0.021 0.000 1.048 60 K CA 1.606 57.912 56.287 0.032 0.000 0.929 60 K CB -0.340 32.178 32.500 0.031 0.000 0.713 60 K HN 0.341 nan 8.250 nan 0.000 0.439 61 K N 0.468 120.857 120.400 -0.018 0.000 2.097 61 K HA -0.071 4.276 4.320 0.045 0.000 0.206 61 K C 2.192 178.760 176.600 -0.054 0.000 1.049 61 K CA 1.244 57.511 56.287 -0.033 0.000 0.933 61 K CB -0.104 32.356 32.500 -0.066 0.000 0.717 61 K HN -0.035 nan 8.250 nan 0.000 0.442 62 V N 1.639 121.475 119.914 -0.129 0.000 2.307 62 V HA -0.226 3.922 4.120 0.045 0.000 0.245 62 V C 2.427 178.550 176.094 0.049 0.000 1.045 62 V CA 1.999 64.267 62.300 -0.054 0.000 1.024 62 V CB -0.595 31.185 31.823 -0.072 0.000 0.651 62 V HN 0.368 nan 8.190 nan 0.000 0.449 63 A N -0.169 122.710 122.820 0.098 0.000 1.908 63 A HA -0.271 4.076 4.320 0.045 0.000 0.218 63 A C 1.964 179.669 177.584 0.202 0.000 1.181 63 A CA 2.135 54.305 52.037 0.222 0.000 0.627 63 A CB -0.623 18.506 19.000 0.215 0.000 0.818 63 A HN 0.556 nan 8.150 nan 0.000 0.445 64 D N -0.052 120.423 120.400 0.124 0.000 2.144 64 D HA -0.010 4.657 4.640 0.045 0.000 0.200 64 D C 2.204 178.552 176.300 0.080 0.000 0.978 64 D CA 1.371 55.438 54.000 0.110 0.000 0.833 64 D CB -0.409 40.437 40.800 0.077 0.000 0.961 64 D HN 0.433 nan 8.370 nan 0.000 0.470 65 A N 0.602 123.457 122.820 0.058 0.000 1.933 65 A HA -0.106 4.242 4.320 0.045 0.000 0.218 65 A C 2.349 179.936 177.584 0.005 0.000 1.175 65 A CA 0.818 52.880 52.037 0.041 0.000 0.628 65 A CB -0.645 18.384 19.000 0.048 0.000 0.814 65 A HN 0.202 nan 8.150 nan 0.000 0.444 66 L N -1.003 120.197 121.223 -0.039 0.000 2.109 66 L HA -0.124 4.243 4.340 0.045 0.000 0.207 66 L C 2.770 179.434 176.870 -0.343 0.000 1.086 66 L CA 1.588 56.306 54.840 -0.205 0.000 0.760 66 L CB -0.848 40.971 42.059 -0.400 0.000 0.910 66 L HN 0.333 nan 8.230 nan 0.000 0.437 67 T N -0.412 114.026 114.554 -0.193 0.000 2.684 67 T HA -0.221 4.156 4.350 0.045 0.000 0.267 67 T C 1.694 176.387 174.700 -0.012 0.000 1.036 67 T CA 1.939 64.005 62.100 -0.057 0.000 1.148 67 T CB -0.306 68.690 68.868 0.214 0.000 0.863 67 T HN 0.267 nan 8.240 nan 0.000 0.436 68 N N 1.227 119.957 118.700 0.051 0.000 2.058 68 N HA -0.023 4.744 4.740 0.045 0.000 0.191 68 N C 1.980 177.593 175.510 0.172 0.000 1.037 68 N CA 1.607 54.738 53.050 0.134 0.000 0.848 68 N CB -0.589 37.965 38.487 0.110 0.000 1.021 68 N HN 0.347 nan 8.380 nan 0.000 0.422 69 A N 0.113 122.990 122.820 0.095 0.000 1.908 69 A HA -0.117 4.230 4.320 0.045 0.000 0.218 69 A C 2.461 180.131 177.584 0.143 0.000 1.181 69 A CA 1.832 53.951 52.037 0.137 0.000 0.627 69 A CB -1.050 18.019 19.000 0.115 0.000 0.818 69 A HN 0.189 nan 8.150 nan 0.000 0.445 70 V N -0.276 119.626 119.914 -0.021 0.000 2.392 70 V HA -0.263 3.884 4.120 0.045 0.000 0.249 70 V C 3.011 179.041 176.094 -0.106 0.000 1.059 70 V CA 1.964 64.127 62.300 -0.228 0.000 1.051 70 V CB -1.143 30.417 31.823 -0.439 0.000 0.658 70 V HN 0.639 nan 8.190 nan 0.000 0.455 71 A N -1.249 121.538 122.820 -0.055 0.000 1.930 71 A HA -0.155 4.192 4.320 0.045 0.000 0.217 71 A C 1.629 179.069 177.584 -0.241 0.000 1.175 71 A CA 1.210 53.171 52.037 -0.126 0.000 0.627 71 A CB -0.435 18.483 19.000 -0.136 0.000 0.815 71 A HN 0.723 nan 8.150 nan 0.000 0.443 72 H N -1.072 117.997 119.070 -0.002 0.000 2.507 72 H HA 0.230 4.813 4.556 0.043 0.000 0.281 72 H C 1.165 176.502 175.328 0.016 0.000 1.160 72 H CA -0.039 56.013 56.048 0.007 0.000 0.981 72 H CB 0.288 30.057 29.762 0.013 0.000 1.665 72 H HN 0.207 nan 8.280 nan 0.000 0.554 73 V N 0.790 120.762 119.914 0.095 0.000 2.527 73 V HA -0.261 3.886 4.120 0.045 0.000 0.255 73 V C 1.491 177.631 176.094 0.076 0.000 1.081 73 V CA 2.030 64.380 62.300 0.082 0.000 1.092 73 V CB -0.035 31.788 31.823 -0.001 0.000 0.673 73 V HN 0.491 nan 8.190 nan 0.000 0.470 74 D N -0.926 119.515 120.400 0.068 0.000 2.347 74 D HA 0.016 4.683 4.640 0.045 0.000 0.213 74 D C 0.766 177.105 176.300 0.064 0.000 0.985 74 D CA 1.040 55.072 54.000 0.053 0.000 0.879 74 D CB 0.300 41.123 40.800 0.038 0.000 0.919 74 D HN 0.621 nan 8.370 nan 0.000 0.526 75 D N -0.726 119.728 120.400 0.089 0.000 3.484 75 D HA 0.070 4.737 4.640 0.045 0.000 0.315 75 D C 1.374 177.702 176.300 0.046 0.000 1.516 75 D CA -0.046 53.996 54.000 0.070 0.000 0.755 75 D CB -0.082 40.779 40.800 0.101 0.000 1.306 75 D HN -0.202 nan 8.370 nan 0.000 0.615 76 M N -0.053 119.575 119.600 0.048 0.000 2.067 76 M HA 0.002 4.509 4.480 0.045 0.000 0.260 76 M C -0.785 175.507 176.300 -0.013 0.000 1.069 76 M CA 1.667 56.983 55.300 0.025 0.000 1.117 76 M CB -1.380 31.238 32.600 0.029 0.000 1.334 76 M HN 0.083 nan 8.290 nan 0.000 0.407 77 P HA -0.140 nan 4.420 nan 0.000 0.217 77 P C 0.506 177.790 177.300 -0.025 0.000 1.148 77 P CA 1.468 64.554 63.100 -0.023 0.000 0.828 77 P CB -0.203 31.486 31.700 -0.019 0.000 0.783 78 N N -1.013 117.667 118.700 -0.033 0.000 2.197 78 N HA -0.015 4.752 4.740 0.045 0.000 0.184 78 N C 1.811 177.258 175.510 -0.106 0.000 1.030 78 N CA 1.032 54.050 53.050 -0.053 0.000 0.851 78 N CB -0.716 37.744 38.487 -0.046 0.000 1.003 78 N HN -0.036 nan 8.380 nan 0.000 0.430 79 A N 0.809 123.530 122.820 -0.165 0.000 1.933 79 A HA -0.038 4.309 4.320 0.045 0.000 0.218 79 A C 1.641 179.159 177.584 -0.109 0.000 1.175 79 A CA 1.078 52.965 52.037 -0.251 0.000 0.628 79 A CB -0.591 18.204 19.000 -0.341 0.000 0.814 79 A HN 0.229 nan 8.150 nan 0.000 0.444 80 L N -0.423 120.768 121.223 -0.054 0.000 2.653 80 L HA 0.100 4.467 4.340 0.045 0.000 0.232 80 L C 2.158 179.031 176.870 0.005 0.000 1.169 80 L CA 0.328 55.161 54.840 -0.012 0.000 0.951 80 L CB -0.187 41.867 42.059 -0.008 0.000 1.181 80 L HN 0.389 nan 8.230 nan 0.000 0.460 81 S N 0.949 116.645 115.700 -0.007 0.000 2.368 81 S HA -0.174 4.323 4.470 0.045 0.000 0.225 81 S C 2.200 176.821 174.600 0.035 0.000 1.030 81 S CA 1.535 59.742 58.200 0.012 0.000 0.999 81 S CB 0.144 63.346 63.200 0.002 0.000 0.844 81 S HN 0.550 nan 8.310 nan 0.000 0.459 82 A N 0.562 123.401 122.820 0.032 0.000 1.972 82 A HA 0.023 4.370 4.320 0.045 0.000 0.219 82 A C 2.028 179.650 177.584 0.064 0.000 1.169 82 A CA 1.312 53.377 52.037 0.045 0.000 0.635 82 A CB -0.522 18.497 19.000 0.033 0.000 0.810 82 A HN 0.527 nan 8.150 nan 0.000 0.446 83 L N 0.228 121.499 121.223 0.081 0.000 2.270 83 L HA -0.002 4.365 4.340 0.045 0.000 0.210 83 L C 2.550 179.553 176.870 0.222 0.000 1.104 83 L CA 2.107 57.028 54.840 0.135 0.000 0.804 83 L CB -0.367 41.789 42.059 0.162 0.000 0.937 83 L HN 0.413 nan 8.230 nan 0.000 0.450 84 S N -1.498 114.290 115.700 0.148 0.000 2.423 84 S HA -0.121 4.376 4.470 0.045 0.000 0.231 84 S C 1.551 176.205 174.600 0.089 0.000 1.014 84 S CA 1.002 59.278 58.200 0.128 0.000 0.965 84 S CB -0.492 62.732 63.200 0.040 0.000 0.785 84 S HN 0.433 nan 8.310 nan 0.000 0.495 85 D N 1.605 122.061 120.400 0.095 0.000 2.103 85 D HA 0.046 4.713 4.640 0.045 0.000 0.199 85 D C 1.896 178.286 176.300 0.149 0.000 0.978 85 D CA 0.524 54.620 54.000 0.160 0.000 0.829 85 D CB -0.526 40.397 40.800 0.206 0.000 0.981 85 D HN 0.224 nan 8.370 nan 0.000 0.464 86 L N 0.706 121.977 121.223 0.080 0.000 2.043 86 L HA -0.225 4.142 4.340 0.045 0.000 0.212 86 L C 2.146 178.975 176.870 -0.067 0.000 1.075 86 L CA 1.904 56.743 54.840 -0.001 0.000 0.752 86 L CB -0.561 41.456 42.059 -0.071 0.000 0.891 86 L HN 0.125 nan 8.230 nan 0.000 0.432 87 H N -1.895 117.216 119.070 0.069 0.000 2.326 87 H HA -0.007 4.567 4.556 0.031 0.000 0.301 87 H C 2.080 177.393 175.328 -0.024 0.000 1.081 87 H CA 1.387 57.502 56.048 0.112 0.000 1.334 87 H CB -0.073 29.844 29.762 0.259 0.000 1.385 87 H HN 0.450 nan 8.280 nan 0.000 0.504 88 A N -0.328 122.484 122.820 -0.014 0.000 2.016 88 A HA -0.103 4.244 4.320 0.045 0.000 0.217 88 A C 1.292 178.593 177.584 -0.471 0.000 1.162 88 A CA 1.350 53.157 52.037 -0.382 0.000 0.662 88 A CB 0.007 18.755 19.000 -0.419 0.000 0.812 88 A HN 0.478 nan 8.150 nan 0.000 0.450 89 H N -1.994 117.021 119.070 -0.092 0.000 3.205 89 H HA 0.213 4.797 4.556 0.046 0.000 0.252 89 H C 1.153 176.433 175.328 -0.081 0.000 1.015 89 H CA 0.603 56.599 56.048 -0.088 0.000 1.192 89 H CB 0.475 30.207 29.762 -0.049 0.000 1.474 89 H HN 0.304 nan 8.280 nan 0.000 0.484 90 K N 0.578 120.990 120.400 0.020 0.000 2.325 90 K HA 0.235 4.582 4.320 0.045 0.000 0.203 90 K C 2.198 178.771 176.600 -0.045 0.000 1.128 90 K CA 0.026 56.304 56.287 -0.016 0.000 0.931 90 K CB 0.218 32.704 32.500 -0.023 0.000 1.125 90 K HN 0.098 nan 8.250 nan 0.000 0.487 91 L N 0.759 121.945 121.223 -0.061 0.000 2.044 91 L HA 0.024 4.391 4.340 0.045 0.000 0.205 91 L C 0.282 177.159 176.870 0.012 0.000 1.075 91 L CA 0.454 55.268 54.840 -0.043 0.000 0.747 91 L CB -0.411 41.600 42.059 -0.081 0.000 0.903 91 L HN 0.168 nan 8.230 nan 0.000 0.435 92 R N -0.130 120.359 120.500 -0.019 0.000 3.225 92 R HA -0.146 4.221 4.340 0.045 0.000 0.245 92 R C -0.637 175.739 176.300 0.128 0.000 0.928 92 R CA -0.157 55.887 56.100 -0.093 0.000 0.632 92 R CB -2.017 28.205 30.300 -0.129 0.000 1.038 92 R HN 0.056 nan 8.270 nan 0.000 0.461 93 V N 1.084 121.116 119.914 0.196 0.000 2.572 93 V HA -0.022 4.125 4.120 0.045 0.000 0.291 93 V C 1.210 177.470 176.094 0.276 0.000 1.039 93 V CA -0.104 62.190 62.300 -0.011 0.000 1.055 93 V CB 1.128 32.824 31.823 -0.212 0.000 0.969 93 V HN 0.303 nan 8.190 nan 0.000 0.482 94 D N 6.570 127.128 120.400 0.263 0.000 2.458 94 D HA 0.057 4.724 4.640 0.045 0.000 0.243 94 D C -1.488 174.957 176.300 0.241 0.000 1.146 94 D CA -1.265 52.904 54.000 0.282 0.000 0.877 94 D CB 1.859 42.808 40.800 0.248 0.000 1.176 94 D HN 0.270 nan 8.370 nan 0.000 0.461 95 P HA -0.204 nan 4.420 nan 0.000 0.218 95 P C 1.492 178.872 177.300 0.134 0.000 1.150 95 P CA 0.522 63.659 63.100 0.061 0.000 0.841 95 P CB 0.229 31.845 31.700 -0.141 0.000 0.784 96 V N -0.226 119.738 119.914 0.083 0.000 2.720 96 V HA -0.217 3.931 4.120 0.045 0.000 0.256 96 V C 1.866 177.971 176.094 0.019 0.000 1.082 96 V CA 1.817 64.138 62.300 0.035 0.000 1.101 96 V CB -0.971 30.865 31.823 0.022 0.000 0.693 96 V HN 0.185 nan 8.190 nan 0.000 0.479 97 N N -0.616 118.102 118.700 0.030 0.000 2.396 97 N HA -0.080 4.687 4.740 0.045 0.000 0.180 97 N C 1.655 177.062 175.510 -0.171 0.000 1.028 97 N CA 1.263 54.259 53.050 -0.089 0.000 0.893 97 N CB -0.197 38.191 38.487 -0.165 0.000 0.967 97 N HN 0.506 nan 8.380 nan 0.000 0.440 98 F N 2.264 122.141 119.950 -0.122 0.000 2.171 98 F HA -0.075 4.500 4.527 0.081 0.000 0.300 98 F C 2.329 178.066 175.800 -0.104 0.000 1.090 98 F CA 1.046 58.967 58.000 -0.133 0.000 1.293 98 F CB -0.009 38.881 39.000 -0.184 0.000 1.013 98 F HN -0.076 nan 8.300 nan 0.000 0.486 99 K N 0.235 120.664 120.400 0.049 0.000 2.097 99 K HA -0.093 4.254 4.320 0.045 0.000 0.205 99 K C 2.014 178.583 176.600 -0.052 0.000 1.050 99 K CA 1.212 57.493 56.287 -0.010 0.000 0.938 99 K CB -0.599 31.869 32.500 -0.052 0.000 0.718 99 K HN 0.357 nan 8.250 nan 0.000 0.442 100 L N 0.472 121.609 121.223 -0.143 0.000 2.131 100 L HA -0.092 4.275 4.340 0.045 0.000 0.206 100 L C 2.417 179.273 176.870 -0.023 0.000 1.087 100 L CA 0.204 54.894 54.840 -0.250 0.000 0.767 100 L CB -0.412 41.347 42.059 -0.500 0.000 0.917 100 L HN 0.053 nan 8.230 nan 0.000 0.441 101 L N -0.230 120.970 121.223 -0.037 0.000 2.056 101 L HA -0.118 4.249 4.340 0.045 0.000 0.207 101 L C 2.581 179.473 176.870 0.035 0.000 1.078 101 L CA 1.736 56.568 54.840 -0.013 0.000 0.749 101 L CB -0.532 41.478 42.059 -0.081 0.000 0.901 101 L HN 0.084 nan 8.230 nan 0.000 0.433 102 S N -1.462 114.268 115.700 0.049 0.000 2.382 102 S HA -0.232 4.265 4.470 0.045 0.000 0.228 102 S C 1.940 176.625 174.600 0.142 0.000 1.027 102 S CA 1.172 59.423 58.200 0.085 0.000 0.991 102 S CB -0.694 62.551 63.200 0.074 0.000 0.823 102 S HN 0.650 nan 8.310 nan 0.000 0.469 103 H N 0.309 119.418 119.070 0.065 0.000 2.321 103 H HA -0.119 4.465 4.556 0.046 0.000 0.300 103 H C 1.854 177.245 175.328 0.105 0.000 1.087 103 H CA 1.778 57.886 56.048 0.100 0.000 1.319 103 H CB -0.226 29.599 29.762 0.104 0.000 1.379 103 H HN 0.397 nan 8.280 nan 0.000 0.501 104 C N 0.689 119.992 119.300 0.004 0.000 2.432 104 C HA -0.070 4.417 4.460 0.045 0.000 0.282 104 C C 2.794 177.741 174.990 -0.071 0.000 1.388 104 C CA 0.014 58.987 59.018 -0.076 0.000 1.777 104 C CB -0.974 26.785 27.740 0.032 0.000 1.882 104 C HN 0.487 nan 8.230 nan 0.000 0.520 105 L N 0.066 121.287 121.223 -0.002 0.000 2.044 105 L HA 0.013 4.380 4.340 0.045 0.000 0.205 105 L C 2.259 179.146 176.870 0.028 0.000 1.075 105 L CA 1.571 56.440 54.840 0.047 0.000 0.747 105 L CB -1.160 40.971 42.059 0.120 0.000 0.903 105 L HN 0.149 nan 8.230 nan 0.000 0.435 106 L N -1.217 120.032 121.223 0.044 0.000 2.042 106 L HA -0.177 4.190 4.340 0.045 0.000 0.210 106 L C 2.438 179.184 176.870 -0.208 0.000 1.076 106 L CA 1.493 56.363 54.840 0.051 0.000 0.749 106 L CB -0.651 41.506 42.059 0.163 0.000 0.893 106 L HN 0.067 nan 8.230 nan 0.000 0.432 107 V N -1.583 118.166 119.914 -0.274 0.000 2.453 107 V HA -0.227 3.920 4.120 0.045 0.000 0.247 107 V C 2.353 178.255 176.094 -0.320 0.000 1.048 107 V CA 1.906 64.002 62.300 -0.341 0.000 1.049 107 V CB -0.794 30.819 31.823 -0.349 0.000 0.672 107 V HN 0.469 nan 8.190 nan 0.000 0.457 108 T N 0.540 114.954 114.554 -0.233 0.000 2.777 108 T HA -0.098 4.279 4.350 0.045 0.000 0.266 108 T C 1.869 176.389 174.700 -0.301 0.000 1.040 108 T CA 1.188 63.162 62.100 -0.210 0.000 1.141 108 T CB -0.239 68.541 68.868 -0.148 0.000 0.868 108 T HN 0.152 nan 8.240 nan 0.000 0.444 109 L N 1.394 122.429 121.223 -0.313 0.000 2.017 109 L HA 0.084 4.451 4.340 0.045 0.000 0.208 109 L C 2.858 179.394 176.870 -0.558 0.000 1.073 109 L CA 1.514 56.157 54.840 -0.328 0.000 0.745 109 L CB -1.535 40.466 42.059 -0.097 0.000 0.894 109 L HN 0.232 nan 8.230 nan 0.000 0.432 110 A N -0.557 121.634 122.820 -1.049 0.000 1.940 110 A HA -0.191 4.156 4.320 0.045 0.000 0.219 110 A C 2.450 179.704 177.584 -0.550 0.000 1.176 110 A CA 1.892 53.203 52.037 -1.210 0.000 0.631 110 A CB -0.856 17.411 19.000 -1.222 0.000 0.814 110 A HN 0.397 nan 8.150 nan 0.000 0.446 111 A N -2.335 120.201 122.820 -0.473 0.000 2.067 111 A HA -0.111 4.236 4.320 0.045 0.000 0.219 111 A C 1.895 179.164 177.584 -0.525 0.000 1.158 111 A CA 1.483 53.255 52.037 -0.441 0.000 0.661 111 A CB -0.517 18.207 19.000 -0.459 0.000 0.801 111 A HN 0.687 nan 8.150 nan 0.000 0.452 112 H N -2.026 116.810 119.070 -0.391 0.000 3.241 112 H HA 0.335 4.918 4.556 0.045 0.000 0.260 112 H C -0.250 174.970 175.328 -0.181 0.000 1.084 112 H CA 0.077 55.926 56.048 -0.332 0.000 1.203 112 H CB 0.567 29.972 29.762 -0.595 0.000 1.524 112 H HN 0.288 nan 8.280 nan 0.000 0.521 113 L N 2.876 124.067 121.223 -0.053 0.000 2.784 113 L HA 0.214 4.581 4.340 0.045 0.000 0.241 113 L C -1.721 175.166 176.870 0.029 0.000 1.352 113 L CA -1.339 53.512 54.840 0.019 0.000 0.911 113 L CB 1.101 43.201 42.059 0.069 0.000 1.227 113 L HN -0.090 nan 8.230 nan 0.000 0.501 114 P HA -0.246 nan 4.420 nan 0.000 0.216 114 P C 1.438 178.775 177.300 0.062 0.000 1.157 114 P CA 1.738 64.846 63.100 0.015 0.000 0.880 114 P CB 0.462 32.155 31.700 -0.012 0.000 0.791 115 A N -0.805 122.048 122.820 0.055 0.000 2.021 115 A HA -0.084 4.263 4.320 0.045 0.000 0.216 115 A C 2.061 179.693 177.584 0.080 0.000 1.163 115 A CA 1.252 53.325 52.037 0.059 0.000 0.676 115 A CB -0.789 18.236 19.000 0.042 0.000 0.818 115 A HN 0.113 nan 8.150 nan 0.000 0.453 116 E N -1.627 118.637 120.200 0.106 0.000 2.340 116 E HA 0.151 4.528 4.350 0.045 0.000 0.194 116 E C -0.074 176.634 176.600 0.181 0.000 0.996 116 E CA -0.046 56.426 56.400 0.121 0.000 0.869 116 E CB 0.036 29.810 29.700 0.122 0.000 0.835 116 E HN 0.473 nan 8.360 nan 0.000 0.493 117 F N 2.575 122.538 119.950 0.021 0.000 2.626 117 F HA 0.131 4.686 4.527 0.048 0.000 0.353 117 F C 0.242 176.072 175.800 0.050 0.000 1.230 117 F CA -0.453 57.562 58.000 0.024 0.000 1.298 117 F CB -0.475 38.513 39.000 -0.022 0.000 1.670 117 F HN -0.204 nan 8.300 nan 0.000 0.633 118 T N 1.745 116.274 114.554 -0.041 0.000 2.874 118 T HA 0.328 4.705 4.350 0.045 0.000 0.281 118 T C -1.646 172.982 174.700 -0.121 0.000 0.994 118 T CA -1.832 60.244 62.100 -0.040 0.000 1.015 118 T CB 1.463 70.327 68.868 -0.007 0.000 1.028 118 T HN 0.114 nan 8.240 nan 0.000 0.523 119 P HA -0.143 nan 4.420 nan 0.000 0.216 119 P C 1.607 178.848 177.300 -0.099 0.000 1.157 119 P CA 1.889 64.945 63.100 -0.073 0.000 0.880 119 P CB -0.277 31.395 31.700 -0.048 0.000 0.791 120 A N -1.134 121.645 122.820 -0.068 0.000 1.929 120 A HA -0.102 4.245 4.320 0.045 0.000 0.216 120 A C 2.293 179.848 177.584 -0.048 0.000 1.176 120 A CA 1.459 53.464 52.037 -0.053 0.000 0.628 120 A CB -1.516 17.465 19.000 -0.031 0.000 0.816 120 A HN 0.019 nan 8.150 nan 0.000 0.444 121 V N -0.400 119.478 119.914 -0.060 0.000 2.295 121 V HA -0.308 3.839 4.120 0.045 0.000 0.246 121 V C 2.369 178.420 176.094 -0.072 0.000 1.049 121 V CA 2.265 64.540 62.300 -0.042 0.000 1.024 121 V CB -1.187 30.624 31.823 -0.020 0.000 0.648 121 V HN 0.837 nan 8.190 nan 0.000 0.447 122 H N 0.363 119.172 119.070 -0.435 0.000 2.325 122 H HA -0.289 4.295 4.556 0.047 0.000 0.293 122 H C 2.243 177.488 175.328 -0.138 0.000 1.106 122 H CA 1.707 57.465 56.048 -0.483 0.000 1.247 122 H CB 0.046 29.385 29.762 -0.705 0.000 1.359 122 H HN 0.433 nan 8.280 nan 0.000 0.488 123 A N -0.178 122.625 122.820 -0.029 0.000 1.933 123 A HA -0.167 4.180 4.320 0.045 0.000 0.218 123 A C 2.591 180.199 177.584 0.040 0.000 1.175 123 A CA 1.718 53.735 52.037 -0.032 0.000 0.628 123 A CB -0.645 18.311 19.000 -0.073 0.000 0.814 123 A HN 0.490 nan 8.150 nan 0.000 0.444 124 S N -0.245 115.483 115.700 0.048 0.000 2.355 124 S HA -0.073 4.425 4.470 0.045 0.000 0.222 124 S C 1.854 176.547 174.600 0.156 0.000 1.031 124 S CA 1.420 59.666 58.200 0.076 0.000 0.993 124 S CB -0.420 62.808 63.200 0.046 0.000 0.859 124 S HN 0.515 nan 8.310 nan 0.000 0.453 125 L N 0.948 122.286 121.223 0.190 0.000 2.027 125 L HA -0.146 4.221 4.340 0.045 0.000 0.206 125 L C 2.367 179.422 176.870 0.308 0.000 1.074 125 L CA 1.505 56.533 54.840 0.313 0.000 0.745 125 L CB -0.501 41.758 42.059 0.333 0.000 0.898 125 L HN 0.276 nan 8.230 nan 0.000 0.433 126 D N -0.096 120.453 120.400 0.249 0.000 2.144 126 D HA -0.190 4.477 4.640 0.045 0.000 0.200 126 D C 2.199 178.577 176.300 0.130 0.000 0.978 126 D CA 1.182 55.301 54.000 0.198 0.000 0.833 126 D CB 0.190 41.106 40.800 0.194 0.000 0.961 126 D HN 0.035 nan 8.370 nan 0.000 0.470 127 K N -0.965 119.507 120.400 0.121 0.000 2.057 127 K HA -0.133 4.214 4.320 0.045 0.000 0.207 127 K C 1.935 178.607 176.600 0.119 0.000 1.049 127 K CA 1.100 57.443 56.287 0.093 0.000 0.931 127 K CB -0.274 32.277 32.500 0.086 0.000 0.714 127 K HN 0.219 nan 8.250 nan 0.000 0.440 128 F N 1.255 121.219 119.950 0.024 0.000 2.163 128 F HA -0.073 4.480 4.527 0.045 0.000 0.297 128 F C 1.497 177.297 175.800 0.001 0.000 1.094 128 F CA 1.099 59.102 58.000 0.006 0.000 1.290 128 F CB -0.200 38.806 39.000 0.010 0.000 1.017 128 F HN -0.110 nan 8.300 nan 0.000 0.483 129 L N 0.318 121.390 121.223 -0.252 0.000 2.083 129 L HA -0.154 4.213 4.340 0.045 0.000 0.209 129 L C 2.825 179.578 176.870 -0.194 0.000 1.083 129 L CA 1.153 55.807 54.840 -0.311 0.000 0.752 129 L CB -1.262 40.767 42.059 -0.049 0.000 0.899 129 L HN 0.300 nan 8.230 nan 0.000 0.433 130 A N -0.573 122.189 122.820 -0.097 0.000 1.969 130 A HA -0.138 4.209 4.320 0.045 0.000 0.218 130 A C 2.490 179.999 177.584 -0.124 0.000 1.169 130 A CA 1.798 53.783 52.037 -0.086 0.000 0.635 130 A CB -0.400 18.576 19.000 -0.040 0.000 0.810 130 A HN 0.384 nan 8.150 nan 0.000 0.445 131 S N -0.225 115.401 115.700 -0.123 0.000 2.368 131 S HA -0.102 4.395 4.470 0.045 0.000 0.224 131 S C 1.857 176.345 174.600 -0.187 0.000 1.029 131 S CA 1.306 59.432 58.200 -0.123 0.000 0.988 131 S CB -0.464 62.701 63.200 -0.058 0.000 0.838 131 S HN 0.334 nan 8.310 nan 0.000 0.462 132 V N 2.205 121.943 119.914 -0.294 0.000 2.343 132 V HA -0.174 3.973 4.120 0.045 0.000 0.247 132 V C 2.430 178.385 176.094 -0.231 0.000 1.051 132 V CA 1.967 64.097 62.300 -0.284 0.000 1.036 132 V CB -1.033 30.529 31.823 -0.435 0.000 0.654 132 V HN 0.444 nan 8.190 nan 0.000 0.451 133 S N -0.348 115.224 115.700 -0.214 0.000 2.382 133 S HA -0.211 4.286 4.470 0.045 0.000 0.228 133 S C 2.061 176.375 174.600 -0.477 0.000 1.027 133 S CA 1.914 59.928 58.200 -0.311 0.000 0.991 133 S CB -0.468 62.622 63.200 -0.183 0.000 0.823 133 S HN 0.677 nan 8.310 nan 0.000 0.469 134 T N 2.153 116.517 114.554 -0.318 0.000 2.708 134 T HA -0.045 4.332 4.350 0.045 0.000 0.266 134 T C 1.956 176.492 174.700 -0.273 0.000 1.037 134 T CA 1.254 63.181 62.100 -0.290 0.000 1.146 134 T CB -0.371 68.384 68.868 -0.188 0.000 0.865 134 T HN 0.211 nan 8.240 nan 0.000 0.435 135 V N 1.511 121.295 119.914 -0.216 0.000 2.427 135 V HA -0.034 4.113 4.120 0.045 0.000 0.248 135 V C 2.293 178.266 176.094 -0.202 0.000 1.051 135 V CA 1.306 63.506 62.300 -0.167 0.000 1.048 135 V CB -0.632 31.124 31.823 -0.113 0.000 0.666 135 V HN 0.454 nan 8.190 nan 0.000 0.456 136 L N -0.572 120.481 121.223 -0.283 0.000 2.552 136 L HA -0.036 4.331 4.340 0.045 0.000 0.227 136 L C 2.136 178.795 176.870 -0.351 0.000 1.146 136 L CA 1.012 55.704 54.840 -0.247 0.000 0.858 136 L CB -0.486 41.401 42.059 -0.286 0.000 0.969 136 L HN 0.290 nan 8.230 nan 0.000 0.451 137 T N -1.986 112.230 114.554 -0.562 0.000 2.990 137 T HA 0.011 4.388 4.350 0.045 0.000 0.250 137 T C 1.922 176.373 174.700 -0.416 0.000 1.041 137 T CA 0.381 61.998 62.100 -0.806 0.000 1.010 137 T CB 0.304 68.531 68.868 -1.068 0.000 1.003 137 T HN 0.200 nan 8.240 nan 0.000 0.499 138 S N 2.117 117.679 115.700 -0.229 0.000 2.421 138 S HA -0.170 4.327 4.470 0.045 0.000 0.239 138 S C 1.283 175.856 174.600 -0.045 0.000 1.054 138 S CA 1.416 59.545 58.200 -0.118 0.000 1.035 138 S CB -0.183 62.965 63.200 -0.086 0.000 0.840 138 S HN 0.542 nan 8.310 nan 0.000 0.475 139 K N -0.667 119.730 120.400 -0.004 0.000 2.758 139 K HA 0.258 4.605 4.320 0.045 0.000 0.208 139 K C 0.025 176.633 176.600 0.012 0.000 1.091 139 K CA -0.204 56.076 56.287 -0.013 0.000 1.059 139 K CB 0.314 32.777 32.500 -0.062 0.000 0.801 139 K HN 0.146 nan 8.250 nan 0.000 0.470 140 Y N 2.187 122.395 120.300 -0.152 0.000 2.293 140 Y HA -0.111 4.463 4.550 0.040 0.000 0.291 140 Y C 1.031 176.884 175.900 -0.078 0.000 1.137 140 Y CA 0.847 58.871 58.100 -0.126 0.000 1.202 140 Y CB 0.205 38.605 38.460 -0.100 0.000 0.990 140 Y HN 0.186 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.552 120.500 0.087 0.000 2.786 141 R HA 0.000 4.367 4.340 0.045 0.000 0.208 141 R CA 0.000 56.129 56.100 0.048 0.000 0.921 141 R CB 0.000 30.331 30.300 0.051 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535