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 1vqm_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.155 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.124 0.000 1.302 2 H N 2.023 121.085 119.070 -0.013 0.000 2.479 2 H HA 0.806 5.362 4.556 -0.000 0.000 0.335 2 H C -0.010 175.342 175.328 0.040 0.000 1.142 2 H CA -0.708 55.376 56.048 0.061 0.000 1.234 2 H CB 1.881 31.740 29.762 0.161 0.000 1.503 2 H HN 0.743 nan 8.280 nan 0.000 0.510 3 A N 3.930 126.864 122.820 0.191 0.000 2.260 3 A HA 0.378 4.697 4.320 -0.000 0.000 0.314 3 A C -0.609 177.052 177.584 0.128 0.000 1.257 3 A CA -0.550 51.549 52.037 0.103 0.000 0.871 3 A CB 0.117 19.148 19.000 0.051 0.000 1.166 3 A HN 0.579 nan 8.150 nan 0.000 0.522 4 L N 3.389 124.677 121.223 0.107 0.000 2.282 4 L HA 0.548 4.888 4.340 -0.000 0.000 0.288 4 L C -0.933 175.989 176.870 0.087 0.000 1.033 4 L CA -0.651 54.259 54.840 0.117 0.000 0.807 4 L CB 1.814 43.924 42.059 0.084 0.000 1.209 4 L HN 0.447 nan 8.230 nan 0.000 0.423 5 V N 3.603 123.570 119.914 0.088 0.000 2.443 5 V HA 0.224 4.344 4.120 -0.000 0.000 0.293 5 V C -0.150 175.999 176.094 0.091 0.000 1.021 5 V CA -0.686 61.661 62.300 0.079 0.000 0.848 5 V CB 1.634 33.484 31.823 0.045 0.000 0.998 5 V HN 0.753 nan 8.190 nan 0.000 0.424 6 Q N 3.873 123.734 119.800 0.101 0.000 2.297 6 Q HA 0.377 4.717 4.340 -0.000 0.000 0.267 6 Q C -0.121 175.940 176.000 0.101 0.000 1.006 6 Q CA 0.087 55.950 55.803 0.100 0.000 0.896 6 Q CB 0.860 29.644 28.738 0.077 0.000 1.186 6 Q HN 0.812 nan 8.270 nan 0.000 0.392 7 L N 3.222 124.507 121.223 0.103 0.000 2.817 7 L HA 0.362 4.702 4.340 -0.000 0.000 0.248 7 L C 0.210 177.147 176.870 0.111 0.000 1.133 7 L CA -0.062 54.836 54.840 0.097 0.000 0.935 7 L CB 0.427 42.501 42.059 0.025 0.000 1.266 7 L HN 0.533 nan 8.230 nan 0.000 0.535 8 R N 0.397 120.982 120.500 0.141 0.000 2.480 8 R HA 0.480 4.820 4.340 -0.000 0.000 0.306 8 R C 0.163 176.557 176.300 0.156 0.000 0.958 8 R CA -0.532 55.672 56.100 0.174 0.000 0.861 8 R CB 1.954 32.413 30.300 0.264 0.000 1.171 8 R HN -0.001 nan 8.270 nan 0.000 0.445 9 G N 0.910 109.770 108.800 0.099 0.000 2.732 9 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.244 9 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.244 9 G C 0.779 175.681 174.900 0.002 0.000 1.226 9 G CA -0.257 44.868 45.100 0.042 0.000 0.860 9 G HN 0.861 nan 8.290 nan 0.000 0.583 10 E N -1.094 119.079 120.200 -0.046 0.000 2.208 10 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 10 E C 0.670 177.220 176.600 -0.083 0.000 0.988 10 E CA 0.101 56.444 56.400 -0.096 0.000 0.828 10 E CB -0.101 29.544 29.700 -0.092 0.000 0.763 10 E HN 0.124 nan 8.360 nan 0.000 0.478 11 V N 3.367 123.256 119.914 -0.042 0.000 2.458 11 V HA -0.070 4.050 4.120 -0.000 0.000 0.287 11 V C 0.125 176.200 176.094 -0.033 0.000 1.009 11 V CA 0.530 62.810 62.300 -0.033 0.000 1.091 11 V CB -0.366 31.448 31.823 -0.014 0.000 0.960 11 V HN 0.485 nan 8.190 nan 0.000 0.476 12 N N 1.259 119.928 118.700 -0.053 0.000 2.979 12 N HA -0.165 4.575 4.740 -0.000 0.000 0.234 12 N C -0.018 175.417 175.510 -0.125 0.000 0.938 12 N CA 1.393 54.404 53.050 -0.064 0.000 0.961 12 N CB -0.869 37.600 38.487 -0.029 0.000 1.089 12 N HN 0.889 nan 8.380 nan 0.000 0.576 13 M N 0.049 119.535 119.600 -0.190 0.000 2.314 13 M HA 0.371 4.851 4.480 -0.000 0.000 0.342 13 M C 0.274 176.405 176.300 -0.282 0.000 1.171 13 M CA -0.369 54.706 55.300 -0.374 0.000 1.098 13 M CB 0.880 33.017 32.600 -0.772 0.000 1.559 13 M HN -0.050 nan 8.290 nan 0.000 0.459 14 H N 2.599 121.566 119.070 -0.171 0.000 3.115 14 H HA -0.029 4.527 4.556 -0.000 0.000 0.324 14 H C 0.857 176.104 175.328 -0.134 0.000 1.007 14 H CA 0.783 56.767 56.048 -0.108 0.000 1.385 14 H CB 0.509 30.234 29.762 -0.062 0.000 1.351 14 H HN 0.848 nan 8.280 nan 0.000 0.592 15 T N 2.005 116.589 114.554 0.050 0.000 2.788 15 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 15 T C 1.456 176.138 174.700 -0.029 0.000 1.044 15 T CA 1.617 63.709 62.100 -0.014 0.000 1.139 15 T CB -0.083 68.781 68.868 -0.007 0.000 0.867 15 T HN 0.703 nan 8.240 nan 0.000 0.454 16 D N 1.118 121.509 120.400 -0.016 0.000 2.219 16 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 16 D C 1.865 178.139 176.300 -0.042 0.000 0.970 16 D CA 0.683 54.662 54.000 -0.035 0.000 0.851 16 D CB -0.671 40.102 40.800 -0.045 0.000 0.943 16 D HN 0.410 nan 8.370 nan 0.000 0.488 17 I N -0.120 120.426 120.570 -0.040 0.000 2.406 17 I HA -0.160 4.010 4.170 -0.000 0.000 0.249 17 I C 2.697 178.732 176.117 -0.137 0.000 1.122 17 I CA 0.670 61.921 61.300 -0.081 0.000 1.431 17 I CB -0.271 37.654 38.000 -0.125 0.000 1.087 17 I HN 0.042 nan 8.210 nan 0.000 0.424 18 Q N 0.873 120.584 119.800 -0.149 0.000 2.123 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.199 18 Q C 1.478 177.413 176.000 -0.107 0.000 0.966 18 Q CA 1.500 57.213 55.803 -0.150 0.000 0.845 18 Q CB 0.199 28.855 28.738 -0.137 0.000 0.907 18 Q HN 0.415 nan 8.270 nan 0.000 0.439 19 D N -0.556 119.796 120.400 -0.079 0.000 2.224 19 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 19 D C 1.668 177.926 176.300 -0.070 0.000 0.965 19 D CA 1.256 55.219 54.000 -0.062 0.000 0.852 19 D CB -0.164 40.608 40.800 -0.046 0.000 0.947 19 D HN 0.225 nan 8.370 nan 0.000 0.494 20 T N 1.158 115.668 114.554 -0.073 0.000 2.777 20 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 20 T C 2.206 176.859 174.700 -0.078 0.000 1.040 20 T CA 0.491 62.549 62.100 -0.070 0.000 1.141 20 T CB -0.196 68.637 68.868 -0.058 0.000 0.868 20 T HN 0.127 nan 8.240 nan 0.000 0.444 21 L N 0.678 121.845 121.223 -0.094 0.000 2.017 21 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 21 L C 2.749 179.512 176.870 -0.178 0.000 1.073 21 L CA 1.552 56.327 54.840 -0.110 0.000 0.745 21 L CB -0.583 41.406 42.059 -0.117 0.000 0.894 21 L HN 0.353 nan 8.230 nan 0.000 0.432 22 E N -0.254 119.823 120.200 -0.206 0.000 2.118 22 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 22 E C 2.277 178.780 176.600 -0.161 0.000 0.992 22 E CA 1.304 57.526 56.400 -0.298 0.000 0.804 22 E CB -0.122 29.515 29.700 -0.105 0.000 0.741 22 E HN 0.478 nan 8.360 nan 0.000 0.458 23 M N 0.211 119.759 119.600 -0.085 0.000 2.213 23 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 23 M C 1.544 177.827 176.300 -0.029 0.000 1.062 23 M CA 1.045 56.317 55.300 -0.046 0.000 1.105 23 M CB 0.040 32.605 32.600 -0.059 0.000 1.385 23 M HN 0.090 nan 8.290 nan 0.000 0.417 24 L N 0.702 121.900 121.223 -0.041 0.000 2.672 24 L HA 0.062 4.402 4.340 -0.000 0.000 0.236 24 L C 0.150 177.013 176.870 -0.011 0.000 1.186 24 L CA -0.223 54.627 54.840 0.017 0.000 0.977 24 L CB -0.681 41.393 42.059 0.025 0.000 1.203 24 L HN 0.421 nan 8.230 nan 0.000 0.448 25 N N 1.010 119.674 118.700 -0.060 0.000 2.708 25 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 25 N C 0.022 175.450 175.510 -0.137 0.000 1.123 25 N CA 1.208 54.228 53.050 -0.050 0.000 0.739 25 N CB -1.363 37.166 38.487 0.071 0.000 1.113 25 N HN 0.568 nan 8.380 nan 0.000 0.561 26 I N -2.138 118.264 120.570 -0.281 0.000 2.362 26 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 26 I C 0.332 176.211 176.117 -0.396 0.000 0.994 26 I CA -0.570 60.642 61.300 -0.146 0.000 1.158 26 I CB 1.125 39.113 38.000 -0.020 0.000 1.315 26 I HN -0.060 nan 8.210 nan 0.000 0.451 27 H N 4.578 123.662 119.070 0.024 0.000 2.785 27 H HA 0.469 5.025 4.556 -0.000 0.000 0.268 27 H C -0.720 174.242 175.328 -0.611 0.000 1.153 27 H CA -0.304 55.605 56.048 -0.231 0.000 1.111 27 H CB 0.216 29.839 29.762 -0.232 0.000 1.633 27 H HN 0.578 nan 8.280 nan 0.000 0.576 28 H N -0.866 118.098 119.070 -0.177 0.000 3.017 28 H HA 0.236 4.792 4.556 -0.000 0.000 0.346 28 H C -0.597 174.560 175.328 -0.286 0.000 1.286 28 H CA -0.870 54.943 56.048 -0.393 0.000 1.120 28 H CB 1.714 30.904 29.762 -0.953 0.000 1.860 28 H HN -0.116 nan 8.280 nan 0.000 0.542 29 V N 2.278 122.169 119.914 -0.038 0.000 2.715 29 V HA -0.039 4.081 4.120 -0.000 0.000 0.299 29 V C 0.574 176.693 176.094 0.043 0.000 1.054 29 V CA 0.175 62.486 62.300 0.018 0.000 1.077 29 V CB 0.412 32.256 31.823 0.035 0.000 0.972 29 V HN 0.891 nan 8.190 nan 0.000 0.484 30 N N 0.954 119.720 118.700 0.110 0.000 2.948 30 N HA -0.180 4.560 4.740 -0.000 0.000 0.239 30 N C 0.039 175.713 175.510 0.273 0.000 0.954 30 N CA 1.072 54.218 53.050 0.159 0.000 0.941 30 N CB -1.575 36.991 38.487 0.131 0.000 1.101 30 N HN 0.908 nan 8.380 nan 0.000 0.579 31 H N -0.393 118.726 119.070 0.082 0.000 2.562 31 H HA 0.455 5.011 4.556 -0.000 0.000 0.314 31 H C 0.042 175.403 175.328 0.055 0.000 1.079 31 H CA -0.376 55.718 56.048 0.077 0.000 1.349 31 H CB 1.406 31.240 29.762 0.119 0.000 1.432 31 H HN 0.277 nan 8.280 nan 0.000 0.479 32 C N 3.678 123.042 119.300 0.107 0.000 2.454 32 C HA 0.624 5.084 4.460 -0.000 0.000 0.336 32 C C 0.211 175.222 174.990 0.036 0.000 1.189 32 C CA -0.035 59.022 59.018 0.064 0.000 1.877 32 C CB 1.404 29.167 27.740 0.038 0.000 2.348 32 C HN 0.853 nan 8.230 nan 0.000 0.508 33 T N 3.565 118.141 114.554 0.038 0.000 2.883 33 T HA 0.616 4.966 4.350 -0.000 0.000 0.301 33 T C -1.631 173.078 174.700 0.015 0.000 1.158 33 T CA -0.448 61.665 62.100 0.023 0.000 1.007 33 T CB 1.040 69.928 68.868 0.033 0.000 1.186 33 T HN 0.684 nan 8.240 nan 0.000 0.499 34 L N 3.028 124.244 121.223 -0.011 0.000 2.305 34 L HA 0.782 5.122 4.340 -0.000 0.000 0.284 34 L C -0.274 176.536 176.870 -0.099 0.000 1.013 34 L CA -1.135 53.684 54.840 -0.035 0.000 0.819 34 L CB 1.635 43.665 42.059 -0.048 0.000 1.227 34 L HN 0.387 nan 8.230 nan 0.000 0.417 35 V N 4.572 124.411 119.914 -0.126 0.000 2.448 35 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 35 V C -2.410 173.435 176.094 -0.415 0.000 1.025 35 V CA -2.147 59.951 62.300 -0.338 0.000 0.859 35 V CB 2.171 33.871 31.823 -0.205 0.000 0.988 35 V HN 0.482 nan 8.190 nan 0.000 0.431 36 P HA 0.168 nan 4.420 nan 0.000 0.269 36 P C -0.619 176.472 177.300 -0.348 0.000 1.217 36 P CA 0.127 62.971 63.100 -0.426 0.000 0.783 36 P CB 0.324 31.775 31.700 -0.414 0.000 0.898 37 E N 0.712 120.766 120.200 -0.244 0.000 2.127 37 E HA 0.145 4.495 4.350 -0.000 0.000 0.262 37 E C -0.283 176.274 176.600 -0.071 0.000 1.144 37 E CA -0.048 56.233 56.400 -0.198 0.000 1.144 37 E CB -0.134 29.395 29.700 -0.285 0.000 1.297 37 E HN 0.394 nan 8.360 nan 0.000 0.469 38 T N 0.401 114.967 114.554 0.020 0.000 2.936 38 T HA 0.080 4.430 4.350 -0.000 0.000 0.282 38 T C 0.931 175.679 174.700 0.080 0.000 1.003 38 T CA -0.776 61.370 62.100 0.078 0.000 1.005 38 T CB 1.276 70.252 68.868 0.179 0.000 1.097 38 T HN 0.187 nan 8.240 nan 0.000 0.532 39 D N 0.893 121.324 120.400 0.051 0.000 2.117 39 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 39 D C 2.200 178.514 176.300 0.023 0.000 0.982 39 D CA 1.121 55.140 54.000 0.032 0.000 0.828 39 D CB -0.296 40.514 40.800 0.017 0.000 0.967 39 D HN 0.552 nan 8.370 nan 0.000 0.464 40 A N 0.448 123.274 122.820 0.011 0.000 1.877 40 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 40 A C 2.065 179.590 177.584 -0.099 0.000 1.186 40 A CA 1.183 53.181 52.037 -0.065 0.000 0.620 40 A CB -1.161 17.768 19.000 -0.119 0.000 0.822 40 A HN 0.242 nan 8.150 nan 0.000 0.443 41 Y N -0.698 119.579 120.300 -0.038 0.000 2.352 41 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 41 Y C 2.576 178.440 175.900 -0.060 0.000 1.136 41 Y CA 1.557 59.627 58.100 -0.049 0.000 1.227 41 Y CB -0.142 38.287 38.460 -0.052 0.000 0.991 41 Y HN 0.285 nan 8.280 nan 0.000 0.545 42 R N 0.016 120.572 120.500 0.095 0.000 2.081 42 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 42 R C 2.492 178.792 176.300 -0.001 0.000 1.131 42 R CA 1.355 57.478 56.100 0.039 0.000 0.960 42 R CB -0.719 29.606 30.300 0.042 0.000 0.856 42 R HN 0.421 nan 8.270 nan 0.000 0.436 43 G N 0.781 109.575 108.800 -0.009 0.000 2.421 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 43 G C 1.466 176.343 174.900 -0.037 0.000 1.171 43 G CA 0.924 46.010 45.100 -0.023 0.000 0.775 43 G HN 0.230 nan 8.290 nan 0.000 0.543 44 M N 0.653 120.222 119.600 -0.051 0.000 2.080 44 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 44 M C 2.843 179.105 176.300 -0.062 0.000 1.068 44 M CA 1.899 57.164 55.300 -0.057 0.000 1.109 44 M CB -0.664 31.892 32.600 -0.075 0.000 1.342 44 M HN 0.260 nan 8.290 nan 0.000 0.405 45 V N -1.821 118.033 119.914 -0.099 0.000 2.427 45 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 45 V C 2.453 178.418 176.094 -0.215 0.000 1.051 45 V CA 1.586 63.743 62.300 -0.238 0.000 1.048 45 V CB -1.786 29.749 31.823 -0.479 0.000 0.666 45 V HN 0.387 nan 8.190 nan 0.000 0.456 46 A N 0.563 123.310 122.820 -0.122 0.000 1.933 46 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 46 A C 2.420 180.011 177.584 0.012 0.000 1.175 46 A CA 2.265 54.283 52.037 -0.031 0.000 0.628 46 A CB -0.623 18.379 19.000 0.003 0.000 0.814 46 A HN 0.631 nan 8.150 nan 0.000 0.444 47 K N -0.473 119.929 120.400 0.004 0.000 2.148 47 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 47 K C 0.973 177.625 176.600 0.088 0.000 1.050 47 K CA 1.401 57.711 56.287 0.037 0.000 0.942 47 K CB -0.034 32.472 32.500 0.010 0.000 0.724 47 K HN 0.261 nan 8.250 nan 0.000 0.446 48 V N 2.039 121.993 119.914 0.067 0.000 3.596 48 V HA -0.059 4.061 4.120 -0.000 0.000 0.289 48 V C 1.618 177.824 176.094 0.187 0.000 1.336 48 V CA 0.203 62.590 62.300 0.145 0.000 1.137 48 V CB -0.224 31.640 31.823 0.068 0.000 0.966 48 V HN 0.421 nan 8.190 nan 0.000 0.428 49 N N 1.901 120.677 118.700 0.126 0.000 2.133 49 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 49 N C 1.194 176.783 175.510 0.132 0.000 1.012 49 N CA 2.069 55.218 53.050 0.164 0.000 0.871 49 N CB 0.067 38.645 38.487 0.152 0.000 1.011 49 N HN 0.535 nan 8.380 nan 0.000 0.435 50 D N -1.320 119.108 120.400 0.046 0.000 2.349 50 D HA -0.027 4.613 4.640 -0.000 0.000 0.215 50 D C 0.304 176.273 176.300 -0.552 0.000 1.016 50 D CA 0.360 54.207 54.000 -0.256 0.000 0.870 50 D CB -0.026 40.530 40.800 -0.406 0.000 0.917 50 D HN 0.365 nan 8.370 nan 0.000 0.524 51 F N 0.122 120.093 119.950 0.035 0.000 2.729 51 F HA 0.222 4.749 4.527 -0.000 0.000 0.315 51 F C 0.458 176.278 175.800 0.034 0.000 1.102 51 F CA -0.325 57.686 58.000 0.019 0.000 1.204 51 F CB 0.893 39.895 39.000 0.004 0.000 1.052 51 F HN -0.291 nan 8.300 nan 0.000 0.551 52 V N -0.390 119.631 119.914 0.179 0.000 3.105 52 V HA 0.907 5.027 4.120 -0.000 0.000 0.311 52 V C -1.355 174.839 176.094 0.168 0.000 1.287 52 V CA -0.997 61.404 62.300 0.168 0.000 1.066 52 V CB 2.202 34.136 31.823 0.185 0.000 1.105 52 V HN -0.080 nan 8.190 nan 0.000 0.462 53 A N 1.782 124.697 122.820 0.159 0.000 2.408 53 A HA 0.894 5.214 4.320 -0.000 0.000 0.295 53 A C -1.243 176.418 177.584 0.128 0.000 1.040 53 A CA -0.332 51.748 52.037 0.073 0.000 0.707 53 A CB 1.103 20.014 19.000 -0.149 0.000 1.235 53 A HN 1.475 nan 8.150 nan 0.000 0.418 54 F N 0.537 120.466 119.950 -0.036 0.000 2.643 54 F HA 0.977 5.504 4.527 -0.000 0.000 0.314 54 F C 0.123 175.845 175.800 -0.130 0.000 1.096 54 F CA -0.328 57.626 58.000 -0.078 0.000 0.953 54 F CB 1.437 40.410 39.000 -0.045 0.000 1.345 54 F HN 1.357 nan 8.300 nan 0.000 0.468 55 G N 0.528 109.255 108.800 -0.122 0.000 2.321 55 G HA2 0.326 4.286 3.960 -0.000 0.000 0.298 55 G HA3 0.326 4.286 3.960 -0.000 0.000 0.298 55 G C -2.387 172.493 174.900 -0.033 0.000 1.385 55 G CA -0.965 43.963 45.100 -0.286 0.000 0.856 55 G HN 1.052 nan 8.290 nan 0.000 0.584 56 E N 1.254 121.490 120.200 0.060 0.000 2.167 56 E HA 0.516 4.866 4.350 -0.000 0.000 0.284 56 E C -2.067 174.570 176.600 0.062 0.000 1.016 56 E CA -1.819 54.676 56.400 0.159 0.000 0.817 56 E CB 1.581 31.399 29.700 0.197 0.000 1.080 56 E HN 0.264 nan 8.360 nan 0.000 0.397 57 P HA 0.061 nan 4.420 nan 0.000 0.278 57 P C -0.695 176.619 177.300 0.024 0.000 1.258 57 P CA -0.544 62.569 63.100 0.022 0.000 0.811 57 P CB 1.272 32.980 31.700 0.013 0.000 1.063 58 S N -0.175 115.537 115.700 0.020 0.000 2.617 58 S HA 0.079 4.549 4.470 -0.000 0.000 0.269 58 S C 1.449 176.065 174.600 0.027 0.000 1.292 58 S CA -0.223 57.992 58.200 0.025 0.000 1.010 58 S CB 0.911 64.125 63.200 0.023 0.000 0.944 58 S HN 0.519 nan 8.310 nan 0.000 0.536 59 Q N 1.041 120.865 119.800 0.040 0.000 2.112 59 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 59 Q C 1.758 177.779 176.000 0.035 0.000 0.987 59 Q CA 2.407 58.240 55.803 0.050 0.000 0.858 59 Q CB -0.398 28.392 28.738 0.085 0.000 0.905 59 Q HN 0.890 nan 8.270 nan 0.000 0.420 60 E N -0.821 119.397 120.200 0.030 0.000 2.077 60 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 60 E C 2.047 178.656 176.600 0.014 0.000 0.989 60 E CA 1.574 57.986 56.400 0.021 0.000 0.800 60 E CB -0.095 29.615 29.700 0.018 0.000 0.746 60 E HN 0.422 nan 8.360 nan 0.000 0.452 61 T N 1.794 116.355 114.554 0.012 0.000 2.737 61 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 61 T C 1.831 176.532 174.700 0.002 0.000 1.038 61 T CA 0.707 62.810 62.100 0.005 0.000 1.144 61 T CB -0.258 68.613 68.868 0.005 0.000 0.866 61 T HN 0.023 nan 8.240 nan 0.000 0.434 62 L N 1.497 122.723 121.223 0.004 0.000 2.127 62 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 62 L C 2.175 179.042 176.870 -0.004 0.000 1.089 62 L CA 1.759 56.597 54.840 -0.003 0.000 0.757 62 L CB -0.657 41.398 42.059 -0.006 0.000 0.899 62 L HN 0.285 nan 8.230 nan 0.000 0.434 63 E N -1.514 118.689 120.200 0.004 0.000 2.106 63 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 63 E C 1.926 178.527 176.600 0.001 0.000 0.984 63 E CA 1.552 57.956 56.400 0.007 0.000 0.806 63 E CB -0.061 29.649 29.700 0.017 0.000 0.750 63 E HN 0.522 nan 8.360 nan 0.000 0.458 64 T N 0.536 115.090 114.554 -0.001 0.000 2.737 64 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 64 T C 2.045 176.737 174.700 -0.014 0.000 1.038 64 T CA 0.919 63.015 62.100 -0.006 0.000 1.144 64 T CB -0.148 68.716 68.868 -0.007 0.000 0.866 64 T HN -0.027 nan 8.240 nan 0.000 0.434 65 V N 1.506 121.411 119.914 -0.015 0.000 2.295 65 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 65 V C 2.501 178.576 176.094 -0.031 0.000 1.049 65 V CA 1.435 63.722 62.300 -0.021 0.000 1.024 65 V CB -0.645 31.168 31.823 -0.016 0.000 0.648 65 V HN 0.429 nan 8.190 nan 0.000 0.447 66 L N -0.078 121.127 121.223 -0.029 0.000 2.042 66 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 66 L C 2.737 179.580 176.870 -0.046 0.000 1.076 66 L CA 1.676 56.492 54.840 -0.040 0.000 0.749 66 L CB -0.807 41.236 42.059 -0.026 0.000 0.893 66 L HN 0.381 nan 8.230 nan 0.000 0.432 67 A N -1.050 121.754 122.820 -0.027 0.000 1.877 67 A HA -0.254 4.065 4.320 -0.000 0.000 0.216 67 A C 2.424 179.984 177.584 -0.040 0.000 1.186 67 A CA 2.536 54.559 52.037 -0.024 0.000 0.620 67 A CB -0.885 18.111 19.000 -0.007 0.000 0.822 67 A HN 0.379 nan 8.150 nan 0.000 0.443 68 T N -2.391 112.139 114.554 -0.039 0.000 3.043 68 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 68 T C 1.555 176.222 174.700 -0.054 0.000 1.094 68 T CA 1.019 63.093 62.100 -0.043 0.000 1.127 68 T CB -0.131 68.715 68.868 -0.037 0.000 0.905 68 T HN 0.357 nan 8.240 nan 0.000 0.490 69 R N 0.148 120.611 120.500 -0.062 0.000 2.531 69 R HA 0.483 4.823 4.340 -0.000 0.000 0.316 69 R C 0.521 176.758 176.300 -0.105 0.000 0.955 69 R CA -0.007 56.049 56.100 -0.074 0.000 1.120 69 R CB -0.048 30.218 30.300 -0.055 0.000 1.361 69 R HN 0.315 nan 8.270 nan 0.000 0.534 70 A N 1.693 124.441 122.820 -0.120 0.000 2.445 70 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 70 A C -0.161 177.285 177.584 -0.229 0.000 1.075 70 A CA 0.277 52.218 52.037 -0.159 0.000 0.777 70 A CB 0.487 19.391 19.000 -0.160 0.000 1.013 70 A HN 0.154 nan 8.150 nan 0.000 0.493 71 E N 1.305 121.359 120.200 -0.243 0.000 2.393 71 E HA 0.435 4.785 4.350 -0.000 0.000 0.273 71 E C -2.814 173.601 176.600 -0.308 0.000 0.918 71 E CA -1.955 54.277 56.400 -0.279 0.000 0.773 71 E CB 2.026 31.621 29.700 -0.176 0.000 1.275 71 E HN 0.414 nan 8.360 nan 0.000 0.451 72 P HA 0.044 nan 4.420 nan 0.000 0.274 72 P C 0.436 177.694 177.300 -0.070 0.000 1.256 72 P CA -0.453 62.524 63.100 -0.205 0.000 0.795 72 P CB 0.634 32.262 31.700 -0.121 0.000 1.038 73 L N -0.242 120.985 121.223 0.008 0.000 2.131 73 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 73 L C 0.738 177.613 176.870 0.008 0.000 1.092 73 L CA 2.029 56.880 54.840 0.018 0.000 0.759 73 L CB -0.605 41.482 42.059 0.047 0.000 0.903 73 L HN 0.420 nan 8.230 nan 0.000 0.435 74 E N -2.417 117.789 120.200 0.010 0.000 2.413 74 E HA 0.536 4.886 4.350 -0.000 0.000 0.277 74 E C -0.299 176.303 176.600 0.003 0.000 0.958 74 E CA -0.269 56.135 56.400 0.007 0.000 0.779 74 E CB 1.746 31.458 29.700 0.020 0.000 1.278 74 E HN 0.016 nan 8.360 nan 0.000 0.456 75 G N 1.433 110.232 108.800 -0.001 0.000 2.756 75 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.678 75 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.678 75 G C -0.297 174.589 174.900 -0.024 0.000 1.349 75 G CA -0.118 44.983 45.100 0.001 0.000 0.847 75 G HN 0.654 nan 8.290 nan 0.000 0.548 76 D N 0.354 120.745 120.400 -0.016 0.000 2.395 76 D HA 0.415 5.055 4.640 -0.000 0.000 0.213 76 D C 1.616 177.892 176.300 -0.039 0.000 1.110 76 D CA 0.831 54.811 54.000 -0.033 0.000 0.835 76 D CB 0.046 40.836 40.800 -0.017 0.000 0.965 76 D HN 1.025 nan 8.370 nan 0.000 0.505 77 A N 1.026 123.835 122.820 -0.018 0.000 2.567 77 A HA -0.020 4.300 4.320 -0.000 0.000 0.240 77 A C 0.448 177.967 177.584 -0.109 0.000 1.053 77 A CA 0.119 52.164 52.037 0.012 0.000 0.755 77 A CB 0.198 19.283 19.000 0.143 0.000 0.978 77 A HN 0.128 nan 8.150 nan 0.000 0.507 78 D N 1.166 121.537 120.400 -0.048 0.000 2.382 78 D HA 0.316 4.956 4.640 -0.000 0.000 0.240 78 D C -0.540 175.629 176.300 -0.218 0.000 1.146 78 D CA 0.227 54.167 54.000 -0.100 0.000 0.897 78 D CB 0.921 41.715 40.800 -0.009 0.000 1.197 78 D HN 0.157 nan 8.370 nan 0.000 0.432 79 V N 4.135 123.881 119.914 -0.280 0.000 2.313 79 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 79 V C -0.348 175.730 176.094 -0.028 0.000 1.017 79 V CA -0.571 61.525 62.300 -0.340 0.000 0.823 79 V CB 1.156 32.643 31.823 -0.560 0.000 1.010 79 V HN 0.638 nan 8.190 nan 0.000 0.443 80 D N 1.676 122.178 120.400 0.169 0.000 2.732 80 D HA 0.334 4.974 4.640 -0.000 0.000 0.292 80 D C 0.530 176.962 176.300 0.219 0.000 1.135 80 D CA -0.734 53.357 54.000 0.151 0.000 1.071 80 D CB 0.743 41.615 40.800 0.119 0.000 1.457 80 D HN 0.128 nan 8.370 nan 0.000 0.547 81 D N -0.217 120.272 120.400 0.149 0.000 2.133 81 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 81 D C 1.394 177.782 176.300 0.147 0.000 0.997 81 D CA 1.417 55.501 54.000 0.140 0.000 0.840 81 D CB 0.131 40.986 40.800 0.092 0.000 0.947 81 D HN 0.690 nan 8.370 nan 0.000 0.452 82 E N -0.380 119.903 120.200 0.139 0.000 2.072 82 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 82 E C 2.112 178.791 176.600 0.131 0.000 0.985 82 E CA 0.756 57.219 56.400 0.104 0.000 0.801 82 E CB -0.187 29.568 29.700 0.092 0.000 0.750 82 E HN 0.341 nan 8.360 nan 0.000 0.452 83 W N 0.791 122.147 121.300 0.094 0.000 2.355 83 W HA -0.230 4.430 4.660 0.000 0.000 0.309 83 W C 2.043 178.685 176.519 0.204 0.000 1.206 83 W CA 1.870 59.326 57.345 0.184 0.000 1.284 83 W CB -0.389 29.153 29.460 0.137 0.000 1.145 83 W HN -0.081 nan 8.180 nan 0.000 0.502 84 V N 1.438 121.658 119.914 0.509 0.000 2.255 84 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 84 V C 2.490 178.650 176.094 0.111 0.000 1.051 84 V CA 2.430 64.966 62.300 0.393 0.000 1.018 84 V CB -1.966 30.062 31.823 0.342 0.000 0.641 84 V HN 0.361 nan 8.190 nan 0.000 0.445 85 A N -0.229 122.632 122.820 0.069 0.000 1.883 85 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 85 A C 2.045 179.551 177.584 -0.130 0.000 1.186 85 A CA 1.900 53.932 52.037 -0.009 0.000 0.624 85 A CB -0.503 18.498 19.000 0.002 0.000 0.822 85 A HN 0.666 nan 8.150 nan 0.000 0.444 86 E N -1.553 118.501 120.200 -0.243 0.000 2.494 86 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 86 E C 0.531 176.640 176.600 -0.817 0.000 1.074 86 E CA 0.247 56.371 56.400 -0.460 0.000 0.867 86 E CB 0.036 29.442 29.700 -0.489 0.000 0.924 86 E HN 0.732 nan 8.360 nan 0.000 0.502 87 H N -1.647 117.151 119.070 -0.453 0.000 3.678 87 H HA 0.172 4.728 4.556 -0.000 0.000 0.246 87 H C 0.445 175.605 175.328 -0.280 0.000 1.016 87 H CA 0.331 56.049 56.048 -0.550 0.000 1.104 87 H CB 1.150 30.112 29.762 -1.334 0.000 1.449 87 H HN -0.047 nan 8.280 nan 0.000 0.606 88 T N 0.920 115.454 114.554 -0.034 0.000 2.919 88 T HA 0.152 4.502 4.350 -0.000 0.000 0.282 88 T C 0.508 175.215 174.700 0.012 0.000 1.020 88 T CA -0.583 61.580 62.100 0.104 0.000 0.994 88 T CB 1.618 70.675 68.868 0.315 0.000 1.180 88 T HN 0.006 nan 8.240 nan 0.000 0.566 89 D N 0.208 120.569 120.400 -0.065 0.000 2.323 89 D HA 0.154 4.794 4.640 -0.000 0.000 0.239 89 D C -0.412 175.442 176.300 -0.744 0.000 1.129 89 D CA 0.588 54.356 54.000 -0.386 0.000 0.865 89 D CB -0.082 40.435 40.800 -0.471 0.000 0.913 89 D HN 0.400 nan 8.370 nan 0.000 0.517 90 Y N -0.300 120.026 120.300 0.043 0.000 2.659 90 Y HA 0.251 4.801 4.550 -0.000 0.000 0.333 90 Y C 1.291 177.213 175.900 0.037 0.000 1.064 90 Y CA -1.111 57.020 58.100 0.051 0.000 1.141 90 Y CB 1.138 39.645 38.460 0.080 0.000 1.316 90 Y HN -0.326 nan 8.280 nan 0.000 0.509 91 D N -0.342 120.168 120.400 0.183 0.000 2.327 91 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 91 D C -0.322 176.046 176.300 0.114 0.000 0.989 91 D CA 1.062 55.123 54.000 0.101 0.000 0.873 91 D CB 0.346 41.186 40.800 0.067 0.000 0.955 91 D HN 0.674 nan 8.370 nan 0.000 0.515 92 D N -1.229 119.262 120.400 0.152 0.000 2.779 92 D HA 0.074 4.714 4.640 -0.000 0.000 0.331 92 D C 1.057 177.438 176.300 0.135 0.000 1.331 92 D CA -0.651 53.427 54.000 0.131 0.000 0.866 92 D CB 0.551 41.404 40.800 0.090 0.000 1.409 92 D HN -0.188 nan 8.370 nan 0.000 0.486 93 I N 0.389 121.023 120.570 0.107 0.000 2.151 93 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 93 I C 2.279 178.426 176.117 0.050 0.000 1.080 93 I CA 1.722 63.067 61.300 0.077 0.000 1.339 93 I CB -0.421 37.614 38.000 0.058 0.000 1.039 93 I HN 0.311 nan 8.210 nan 0.000 0.409 94 S N 0.831 116.566 115.700 0.057 0.000 2.374 94 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 94 S C 2.112 176.758 174.600 0.076 0.000 1.037 94 S CA 1.586 59.821 58.200 0.058 0.000 1.024 94 S CB -0.904 62.325 63.200 0.049 0.000 0.861 94 S HN 0.684 nan 8.310 nan 0.000 0.456 95 G N 1.059 109.917 108.800 0.096 0.000 2.432 95 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 95 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 95 G C 1.361 176.163 174.900 -0.165 0.000 1.135 95 G CA 0.736 45.925 45.100 0.149 0.000 0.767 95 G HN 0.403 nan 8.290 nan 0.000 0.550 96 L N 1.198 122.280 121.223 -0.235 0.000 2.044 96 L HA 0.320 4.660 4.340 -0.000 0.000 0.205 96 L C 3.065 179.763 176.870 -0.287 0.000 1.075 96 L CA 1.960 56.509 54.840 -0.485 0.000 0.747 96 L CB -0.872 41.098 42.059 -0.149 0.000 0.903 96 L HN 0.204 nan 8.230 nan 0.000 0.435 97 A N -0.736 122.021 122.820 -0.104 0.000 1.892 97 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 97 A C 2.308 179.865 177.584 -0.044 0.000 1.188 97 A CA 2.160 54.166 52.037 -0.051 0.000 0.631 97 A CB -1.293 17.712 19.000 0.009 0.000 0.822 97 A HN 0.544 nan 8.150 nan 0.000 0.447 98 F N 0.882 120.764 119.950 -0.113 0.000 2.102 98 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 98 F C 2.533 178.278 175.800 -0.093 0.000 1.105 98 F CA 1.256 59.211 58.000 -0.075 0.000 1.239 98 F CB -0.517 38.463 39.000 -0.034 0.000 0.991 98 F HN 0.241 nan 8.300 nan 0.000 0.474 99 A N 0.524 123.222 122.820 -0.203 0.000 1.972 99 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 99 A C 2.300 179.728 177.584 -0.259 0.000 1.169 99 A CA 1.741 53.633 52.037 -0.242 0.000 0.635 99 A CB -1.083 17.740 19.000 -0.295 0.000 0.810 99 A HN 0.511 nan 8.150 nan 0.000 0.446 100 L N -0.914 120.161 121.223 -0.247 0.000 1.988 100 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 100 L C 2.522 179.275 176.870 -0.195 0.000 1.071 100 L CA 1.135 55.866 54.840 -0.181 0.000 0.744 100 L CB -0.667 41.308 42.059 -0.140 0.000 0.893 100 L HN 0.332 nan 8.230 nan 0.000 0.433 101 L N -0.020 121.074 121.223 -0.214 0.000 2.189 101 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 101 L C 2.339 179.049 176.870 -0.268 0.000 1.097 101 L CA 1.478 56.196 54.840 -0.204 0.000 0.764 101 L CB -0.430 41.524 42.059 -0.174 0.000 0.900 101 L HN 0.414 nan 8.230 nan 0.000 0.436 102 S N -1.886 113.575 115.700 -0.398 0.000 2.597 102 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 102 S C 0.450 174.919 174.600 -0.220 0.000 0.955 102 S CA -0.419 57.560 58.200 -0.367 0.000 0.933 102 S CB -0.044 62.792 63.200 -0.607 0.000 0.788 102 S HN 0.421 nan 8.310 nan 0.000 0.488 103 E N 0.306 120.392 120.200 -0.189 0.000 2.228 103 E HA -0.231 4.119 4.350 -0.000 0.000 0.213 103 E C 0.416 176.964 176.600 -0.087 0.000 1.282 103 E CA 0.644 56.964 56.400 -0.133 0.000 0.707 103 E CB -1.163 28.461 29.700 -0.126 0.000 1.150 103 E HN 0.575 nan 8.360 nan 0.000 0.362 104 E N -0.477 119.679 120.200 -0.073 0.000 2.389 104 E HA 0.137 4.487 4.350 -0.000 0.000 0.199 104 E C 0.418 177.041 176.600 0.038 0.000 0.978 104 E CA 1.062 57.461 56.400 -0.002 0.000 0.912 104 E CB 0.906 30.630 29.700 0.040 0.000 0.907 104 E HN 0.220 nan 8.360 nan 0.000 0.494 105 T N -1.647 112.918 114.554 0.017 0.000 2.754 105 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 105 T C -1.425 173.276 174.700 0.002 0.000 1.205 105 T CA -0.179 61.951 62.100 0.049 0.000 1.009 105 T CB 1.154 70.107 68.868 0.142 0.000 1.368 105 T HN 0.095 nan 8.240 nan 0.000 0.509 106 T N 0.149 114.719 114.554 0.026 0.000 2.896 106 T HA 0.546 4.896 4.350 -0.000 0.000 0.297 106 T C 1.438 176.157 174.700 0.032 0.000 1.108 106 T CA -0.870 61.234 62.100 0.006 0.000 1.004 106 T CB 1.053 69.927 68.868 0.010 0.000 1.159 106 T HN 0.440 nan 8.240 nan 0.000 0.499 107 L N 0.352 121.586 121.223 0.017 0.000 2.043 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 107 L C 3.181 180.087 176.870 0.061 0.000 1.075 107 L CA 1.493 56.353 54.840 0.033 0.000 0.752 107 L CB -0.542 41.521 42.059 0.006 0.000 0.891 107 L HN 0.705 nan 8.230 nan 0.000 0.432 108 R N -0.055 120.477 120.500 0.054 0.000 2.073 108 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 108 R C 2.227 178.575 176.300 0.080 0.000 1.134 108 R CA 1.632 57.770 56.100 0.063 0.000 0.952 108 R CB -0.330 30.004 30.300 0.056 0.000 0.850 108 R HN 0.466 nan 8.270 nan 0.000 0.433 109 E N 0.322 120.570 120.200 0.079 0.000 2.171 109 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 109 E C 1.160 177.830 176.600 0.116 0.000 0.997 109 E CA 0.893 57.346 56.400 0.088 0.000 0.810 109 E CB 0.072 29.824 29.700 0.088 0.000 0.738 109 E HN 0.292 nan 8.360 nan 0.000 0.467 110 Q N -0.498 119.390 119.800 0.146 0.000 2.217 110 Q HA 0.139 4.479 4.340 -0.000 0.000 0.226 110 Q C 0.723 176.866 176.000 0.239 0.000 0.875 110 Q CA 0.427 56.351 55.803 0.200 0.000 0.974 110 Q CB 0.785 29.675 28.738 0.254 0.000 1.079 110 Q HN 0.391 nan 8.270 nan 0.000 0.463 111 G N 0.915 109.824 108.800 0.183 0.000 2.179 111 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 111 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 111 G C -0.065 174.962 174.900 0.213 0.000 1.010 111 G CA 0.249 45.469 45.100 0.201 0.000 0.736 111 G HN 0.345 nan 8.290 nan 0.000 0.513 112 L N 0.127 121.432 121.223 0.136 0.000 2.334 112 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 112 L C 1.024 177.897 176.870 0.004 0.000 1.013 112 L CA -0.834 54.022 54.840 0.028 0.000 0.816 112 L CB 1.945 44.002 42.059 -0.003 0.000 1.278 112 L HN 0.190 nan 8.230 nan 0.000 0.431 113 S N 1.984 117.661 115.700 -0.038 0.000 2.537 113 S HA 0.128 4.598 4.470 -0.000 0.000 0.286 113 S C -1.608 172.985 174.600 -0.013 0.000 1.299 113 S CA -0.949 57.239 58.200 -0.021 0.000 1.067 113 S CB 0.776 63.950 63.200 -0.044 0.000 0.864 113 S HN 0.382 nan 8.310 nan 0.000 0.494 114 P HA 0.010 nan 4.420 nan 0.000 0.223 114 P C -0.064 177.242 177.300 0.009 0.000 1.144 114 P CA 0.950 64.063 63.100 0.021 0.000 0.783 114 P CB 0.006 31.735 31.700 0.048 0.000 0.771 115 T N 0.210 114.761 114.554 -0.004 0.000 2.855 115 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 115 T C -0.248 174.394 174.700 -0.096 0.000 1.007 115 T CA -0.540 61.541 62.100 -0.032 0.000 1.009 115 T CB 1.096 69.959 68.868 -0.008 0.000 0.983 115 T HN -0.199 nan 8.240 nan 0.000 0.455 116 L N 3.228 124.390 121.223 -0.102 0.000 2.294 116 L HA 0.488 4.828 4.340 -0.000 0.000 0.283 116 L C 0.539 177.302 176.870 -0.178 0.000 1.015 116 L CA -0.732 54.039 54.840 -0.115 0.000 0.831 116 L CB 1.069 43.091 42.059 -0.061 0.000 1.217 116 L HN 0.417 nan 8.230 nan 0.000 0.420 117 R N 4.680 125.029 120.500 -0.251 0.000 2.891 117 R HA 0.357 4.697 4.340 -0.000 0.000 0.248 117 R C -0.384 175.884 176.300 -0.054 0.000 1.439 117 R CA -0.346 55.568 56.100 -0.311 0.000 1.288 117 R CB -0.028 30.057 30.300 -0.358 0.000 1.212 117 R HN 0.540 nan 8.270 nan 0.000 0.605 118 L N 0.990 122.229 121.223 0.025 0.000 2.474 118 L HA 0.152 4.492 4.340 -0.000 0.000 0.259 118 L C 0.825 177.773 176.870 0.131 0.000 1.232 118 L CA -0.236 54.650 54.840 0.077 0.000 0.821 118 L CB 0.057 42.163 42.059 0.079 0.000 1.108 118 L HN 0.489 nan 8.230 nan 0.000 0.495 119 H N 0.424 119.507 119.070 0.022 0.000 2.496 119 H HA 0.341 4.897 4.556 -0.000 0.000 0.342 119 H C -2.411 172.930 175.328 0.023 0.000 1.170 119 H CA -1.826 54.233 56.048 0.019 0.000 1.274 119 H CB 1.748 31.513 29.762 0.004 0.000 1.538 119 H HN 0.270 nan 8.280 nan 0.000 0.542 120 P HA 0.002 nan 4.420 nan 0.000 0.267 120 P C -2.587 174.805 177.300 0.152 0.000 1.200 120 P CA -0.804 62.273 63.100 -0.040 0.000 0.772 120 P CB 0.109 31.693 31.700 -0.193 0.000 0.855 121 P HA -0.005 nan 4.420 nan 0.000 0.265 121 P C -0.294 177.045 177.300 0.066 0.000 1.222 121 P CA 0.261 63.411 63.100 0.083 0.000 0.767 121 P CB 0.400 32.144 31.700 0.073 0.000 0.801 122 R N 2.888 123.436 120.500 0.079 0.000 2.502 122 R HA 0.177 4.517 4.340 -0.000 0.000 0.292 122 R C 1.451 177.768 176.300 0.028 0.000 0.998 122 R CA 0.705 56.835 56.100 0.050 0.000 1.056 122 R CB -0.926 29.385 30.300 0.018 0.000 0.939 122 R HN 0.848 nan 8.270 nan 0.000 0.411 123 G N 1.339 110.149 108.800 0.017 0.000 2.148 123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 123 G C 0.603 175.503 174.900 0.001 0.000 0.981 123 G CA 0.418 45.523 45.100 0.009 0.000 0.670 123 G HN 1.239 nan 8.290 nan 0.000 0.528 124 G N -0.697 108.090 108.800 -0.022 0.000 2.880 124 G HA2 0.210 4.170 3.960 -0.000 0.000 0.617 124 G HA3 0.210 4.170 3.960 -0.000 0.000 0.617 124 G C -0.039 174.858 174.900 -0.004 0.000 1.493 124 G CA 0.518 45.570 45.100 -0.079 0.000 0.916 124 G HN 2.185 nan 8.290 nan 0.000 0.553 125 H N -1.516 117.573 119.070 0.031 0.000 2.915 125 H HA 0.648 5.204 4.556 -0.000 0.000 0.298 125 H C 0.033 175.383 175.328 0.037 0.000 1.516 125 H CA -0.228 55.842 56.048 0.036 0.000 1.480 125 H CB 1.415 31.200 29.762 0.038 0.000 1.847 125 H HN 0.326 nan 8.280 nan 0.000 0.806 126 D N -0.316 120.234 120.400 0.250 0.000 2.349 126 D HA 0.180 4.820 4.640 -0.000 0.000 0.224 126 D C 0.706 177.082 176.300 0.127 0.000 1.029 126 D CA 1.234 55.318 54.000 0.139 0.000 0.879 126 D CB -0.009 40.831 40.800 0.067 0.000 0.906 126 D HN 0.820 nan 8.370 nan 0.000 0.528 127 G N 0.159 109.077 108.800 0.196 0.000 2.784 127 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 127 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 127 G C 0.265 175.114 174.900 -0.085 0.000 1.156 127 G CA -0.362 44.810 45.100 0.119 0.000 0.757 127 G HN 0.284 nan 8.290 nan 0.000 0.642 128 V N -1.925 117.963 119.914 -0.043 0.000 3.177 128 V HA 0.507 4.627 4.120 -0.000 0.000 0.342 128 V C 1.235 177.256 176.094 -0.123 0.000 1.379 128 V CA 0.899 63.134 62.300 -0.108 0.000 1.191 128 V CB 0.065 31.855 31.823 -0.056 0.000 1.167 128 V HN 0.645 nan 8.190 nan 0.000 0.471 129 K N -0.226 120.091 120.400 -0.139 0.000 2.374 129 K HA 0.364 4.684 4.320 -0.000 0.000 0.202 129 K C -0.262 176.009 176.600 -0.549 0.000 1.040 129 K CA -0.095 56.005 56.287 -0.311 0.000 1.085 129 K CB 0.395 32.702 32.500 -0.322 0.000 0.873 129 K HN 0.576 nan 8.250 nan 0.000 0.539 130 H N -0.074 118.953 119.070 -0.071 0.000 2.961 130 H HA 0.259 4.815 4.556 -0.000 0.000 0.371 130 H C -2.709 172.569 175.328 -0.083 0.000 1.190 130 H CA -1.961 54.045 56.048 -0.069 0.000 1.138 130 H CB 2.174 31.904 29.762 -0.053 0.000 1.816 130 H HN -0.125 nan 8.280 nan 0.000 0.551 131 P HA 0.054 nan 4.420 nan 0.000 0.277 131 P C 0.997 178.258 177.300 -0.064 0.000 1.271 131 P CA -0.388 62.696 63.100 -0.026 0.000 0.795 131 P CB 1.578 33.260 31.700 -0.030 0.000 1.101 132 V N 1.114 120.935 119.914 -0.155 0.000 2.255 132 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 132 V C 2.458 178.457 176.094 -0.157 0.000 1.051 132 V CA 2.145 64.305 62.300 -0.233 0.000 1.018 132 V CB -1.264 30.290 31.823 -0.448 0.000 0.641 132 V HN 0.611 nan 8.190 nan 0.000 0.445 133 K N -0.357 119.964 120.400 -0.131 0.000 2.360 133 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 133 K C 1.531 178.081 176.600 -0.083 0.000 1.046 133 K CA 1.172 57.400 56.287 -0.097 0.000 0.940 133 K CB -0.104 32.350 32.500 -0.077 0.000 0.748 133 K HN 0.591 nan 8.250 nan 0.000 0.465 134 E N -0.837 119.315 120.200 -0.080 0.000 2.501 134 E HA 0.078 4.428 4.350 -0.000 0.000 0.200 134 E C 0.513 177.034 176.600 -0.132 0.000 1.016 134 E CA 0.129 56.466 56.400 -0.105 0.000 0.921 134 E CB 1.023 30.666 29.700 -0.094 0.000 1.034 134 E HN 0.420 nan 8.360 nan 0.000 0.468 135 G N 1.076 109.821 108.800 -0.092 0.000 2.175 135 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 135 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 135 G C 0.503 175.385 174.900 -0.030 0.000 0.982 135 G CA -0.218 44.839 45.100 -0.072 0.000 0.641 135 G HN 0.462 nan 8.290 nan 0.000 0.527 136 G N -1.281 107.513 108.800 -0.009 0.000 2.568 136 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 136 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 136 G C 0.454 175.339 174.900 -0.025 0.000 1.347 136 G CA 0.558 45.672 45.100 0.025 0.000 1.039 136 G HN 0.334 nan 8.290 nan 0.000 0.523 137 Q N -1.519 118.257 119.800 -0.040 0.000 2.281 137 Q HA 0.296 4.636 4.340 -0.000 0.000 0.215 137 Q C 0.723 176.796 176.000 0.122 0.000 0.867 137 Q CA -0.059 55.758 55.803 0.023 0.000 0.940 137 Q CB -0.027 28.618 28.738 -0.155 0.000 1.111 137 Q HN 0.453 nan 8.270 nan 0.000 0.513 138 L N -0.030 121.197 121.223 0.006 0.000 2.436 138 L HA 0.551 4.891 4.340 -0.000 0.000 0.265 138 L C 0.947 177.836 176.870 0.031 0.000 1.168 138 L CA 0.133 54.984 54.840 0.019 0.000 0.815 138 L CB 0.415 42.440 42.059 -0.057 0.000 1.109 138 L HN 0.309 nan 8.230 nan 0.000 0.462 139 G N 1.389 110.248 108.800 0.099 0.000 2.698 139 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.225 139 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.225 139 G C -0.542 174.190 174.900 -0.280 0.000 1.345 139 G CA -0.421 44.720 45.100 0.069 0.000 0.871 139 G HN 0.803 nan 8.290 nan 0.000 0.540 140 K N 0.619 120.595 120.400 -0.707 0.000 2.451 140 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 140 K C 0.279 176.530 176.600 -0.581 0.000 1.020 140 K CA 0.134 55.668 56.287 -1.254 0.000 1.008 140 K CB -0.038 32.005 32.500 -0.762 0.000 0.917 140 K HN 0.583 nan 8.250 nan 0.000 0.478 141 H N 1.902 120.602 119.070 -0.618 0.000 2.676 141 H HA 0.110 4.666 4.556 -0.000 0.000 0.352 141 H C -0.852 174.330 175.328 -0.243 0.000 1.193 141 H CA -0.862 54.990 56.048 -0.327 0.000 1.243 141 H CB 1.772 31.388 29.762 -0.243 0.000 1.751 141 H HN 0.664 nan 8.280 nan 0.000 0.567 142 D N -0.137 120.235 120.400 -0.047 0.000 2.302 142 D HA 0.045 4.685 4.640 -0.000 0.000 0.248 142 D C 0.837 177.135 176.300 -0.004 0.000 1.094 142 D CA 0.034 54.009 54.000 -0.041 0.000 0.897 142 D CB 1.372 42.145 40.800 -0.043 0.000 1.200 142 D HN 0.404 nan 8.370 nan 0.000 0.429 143 T N 1.982 116.533 114.554 -0.005 0.000 2.721 143 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 143 T C 1.520 176.226 174.700 0.011 0.000 1.038 143 T CA 1.710 63.814 62.100 0.007 0.000 1.145 143 T CB -0.080 68.797 68.868 0.016 0.000 0.858 143 T HN 0.589 nan 8.240 nan 0.000 0.459 144 E N 0.129 120.335 120.200 0.010 0.000 2.107 144 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 144 E C 2.476 179.092 176.600 0.026 0.000 0.982 144 E CA 0.959 57.367 56.400 0.013 0.000 0.809 144 E CB -0.397 29.308 29.700 0.008 0.000 0.756 144 E HN 0.519 nan 8.360 nan 0.000 0.459 145 G N 1.655 110.482 108.800 0.044 0.000 2.402 145 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 145 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 145 G C 1.590 176.553 174.900 0.106 0.000 1.162 145 G CA 0.427 45.595 45.100 0.113 0.000 0.777 145 G HN 0.217 nan 8.290 nan 0.000 0.539 146 I N 1.723 122.318 120.570 0.041 0.000 2.226 146 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 146 I C 2.121 178.212 176.117 -0.043 0.000 1.100 146 I CA 1.365 62.623 61.300 -0.070 0.000 1.374 146 I CB -0.608 37.358 38.000 -0.056 0.000 1.057 146 I HN 0.129 nan 8.210 nan 0.000 0.413 147 D N 0.596 120.991 120.400 -0.009 0.000 2.178 147 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 147 D C 1.790 178.090 176.300 0.000 0.000 0.980 147 D CA 0.991 54.989 54.000 -0.003 0.000 0.842 147 D CB -0.259 40.545 40.800 0.005 0.000 0.948 147 D HN 0.373 nan 8.370 nan 0.000 0.472 148 D N 0.232 120.638 120.400 0.010 0.000 2.117 148 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 148 D C 2.205 178.514 176.300 0.014 0.000 0.987 148 D CA 0.400 54.411 54.000 0.018 0.000 0.829 148 D CB -0.071 40.749 40.800 0.034 0.000 0.961 148 D HN 0.143 nan 8.370 nan 0.000 0.460 149 L N 1.051 122.272 121.223 -0.003 0.000 1.988 149 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 149 L C 2.388 179.255 176.870 -0.005 0.000 1.071 149 L CA 1.343 56.176 54.840 -0.013 0.000 0.744 149 L CB -0.728 41.272 42.059 -0.099 0.000 0.893 149 L HN -0.031 nan 8.230 nan 0.000 0.433 150 L N -0.642 120.567 121.223 -0.022 0.000 2.081 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 150 L C 2.467 179.338 176.870 0.001 0.000 1.080 150 L CA 1.639 56.474 54.840 -0.008 0.000 0.754 150 L CB -0.646 41.404 42.059 -0.015 0.000 0.893 150 L HN 0.396 nan 8.230 nan 0.000 0.433 151 E N -0.153 120.047 120.200 -0.000 0.000 2.152 151 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 151 E C 2.230 178.830 176.600 -0.000 0.000 0.983 151 E CA 0.895 57.294 56.400 -0.002 0.000 0.818 151 E CB -0.072 29.627 29.700 -0.001 0.000 0.758 151 E HN 0.476 nan 8.360 nan 0.000 0.467 152 A N 0.309 123.137 122.820 0.013 0.000 2.119 152 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 152 A C 1.802 179.409 177.584 0.038 0.000 1.153 152 A CA 0.800 52.850 52.037 0.022 0.000 0.692 152 A CB -0.085 18.937 19.000 0.037 0.000 0.799 152 A HN 0.145 nan 8.150 nan 0.000 0.458 153 M N 0.113 119.739 119.600 0.044 0.000 2.404 153 M HA 0.133 4.613 4.480 -0.000 0.000 0.271 153 M C 0.904 177.234 176.300 0.049 0.000 1.128 153 M CA -0.291 55.057 55.300 0.081 0.000 0.982 153 M CB 0.054 32.705 32.600 0.086 0.000 1.445 153 M HN 0.481 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.500 120.500 -0.001 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 154 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535