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 1lfq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.144 176.094 0.083 0.000 1.182 1 V CA 0.000 62.323 62.300 0.039 0.000 1.235 1 V CB 0.000 31.832 31.823 0.016 0.000 1.184 2 H N 4.710 123.766 119.070 -0.023 0.000 2.266 2 H HA 0.446 5.002 4.556 -0.001 0.000 0.308 2 H C 0.858 176.166 175.328 -0.033 0.000 1.057 2 H CA 1.240 57.274 56.048 -0.024 0.000 1.330 2 H CB 0.174 29.924 29.762 -0.019 0.000 1.400 2 H HN 0.616 nan 8.280 nan 0.000 0.503 3 L N 2.630 123.853 121.223 -0.001 0.000 2.794 3 L HA -0.168 4.172 4.340 -0.001 0.000 0.613 3 L C -0.068 176.713 176.870 -0.148 0.000 1.002 3 L CA 0.179 54.961 54.840 -0.097 0.000 1.323 3 L CB -0.820 41.209 42.059 -0.051 0.000 1.787 3 L HN 0.662 nan 8.230 nan 0.000 0.859 4 T N 0.870 115.285 114.554 -0.231 0.000 2.856 4 T HA 0.270 4.619 4.350 -0.001 0.000 0.306 4 T C -0.871 173.770 174.700 -0.098 0.000 1.062 4 T CA -0.780 61.209 62.100 -0.184 0.000 1.083 4 T CB 1.138 69.900 68.868 -0.177 0.000 0.984 4 T HN 0.510 nan 8.240 nan 0.000 0.542 5 P HA -0.150 nan 4.420 nan 0.000 0.219 5 P C 1.168 178.439 177.300 -0.048 0.000 1.146 5 P CA 1.209 64.283 63.100 -0.044 0.000 0.808 5 P CB 0.108 31.792 31.700 -0.028 0.000 0.779 6 E N 0.316 120.484 120.200 -0.055 0.000 2.400 6 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 6 E C 1.601 178.165 176.600 -0.060 0.000 1.012 6 E CA 0.333 56.705 56.400 -0.048 0.000 0.875 6 E CB -0.447 29.227 29.700 -0.043 0.000 0.859 6 E HN 0.277 nan 8.360 nan 0.000 0.498 7 E N 0.864 121.016 120.200 -0.080 0.000 2.152 7 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 7 E C 1.910 178.444 176.600 -0.110 0.000 0.983 7 E CA 0.472 56.813 56.400 -0.098 0.000 0.818 7 E CB 0.195 29.826 29.700 -0.115 0.000 0.758 7 E HN 0.026 nan 8.360 nan 0.000 0.467 8 K N 0.566 120.911 120.400 -0.091 0.000 2.026 8 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 8 K C 2.404 178.964 176.600 -0.066 0.000 1.048 8 K CA 1.478 57.714 56.287 -0.086 0.000 0.929 8 K CB -0.650 31.814 32.500 -0.060 0.000 0.713 8 K HN 0.122 nan 8.250 nan 0.000 0.439 9 S N 0.805 116.478 115.700 -0.045 0.000 2.359 9 S HA -0.179 4.291 4.470 -0.001 0.000 0.224 9 S C 2.173 176.765 174.600 -0.014 0.000 1.035 9 S CA 1.631 59.817 58.200 -0.022 0.000 1.018 9 S CB -0.340 62.850 63.200 -0.018 0.000 0.876 9 S HN 0.276 nan 8.310 nan 0.000 0.448 10 A N 1.950 124.752 122.820 -0.030 0.000 1.837 10 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 10 A C 2.501 180.100 177.584 0.025 0.000 1.210 10 A CA 2.198 54.231 52.037 -0.008 0.000 0.632 10 A CB -1.581 17.397 19.000 -0.037 0.000 0.843 10 A HN 0.581 nan 8.150 nan 0.000 0.448 11 V N -0.210 119.638 119.914 -0.111 0.000 2.222 11 V HA -0.342 3.777 4.120 -0.001 0.000 0.252 11 V C 2.729 178.854 176.094 0.051 0.000 1.060 11 V CA 2.827 64.961 62.300 -0.276 0.000 1.027 11 V CB -1.625 29.852 31.823 -0.577 0.000 0.644 11 V HN 0.690 nan 8.190 nan 0.000 0.448 12 T N 0.279 114.837 114.554 0.008 0.000 2.570 12 T HA -0.287 4.062 4.350 -0.001 0.000 0.266 12 T C 2.024 176.813 174.700 0.148 0.000 1.071 12 T CA 2.231 64.382 62.100 0.085 0.000 1.172 12 T CB -0.709 68.174 68.868 0.026 0.000 0.864 12 T HN 0.632 nan 8.240 nan 0.000 0.421 13 A N 0.832 123.706 122.820 0.091 0.000 1.958 13 A HA -0.091 4.228 4.320 -0.001 0.000 0.221 13 A C 2.335 179.966 177.584 0.079 0.000 1.178 13 A CA 1.528 53.610 52.037 0.075 0.000 0.642 13 A CB -0.917 18.110 19.000 0.045 0.000 0.816 13 A HN 0.521 nan 8.150 nan 0.000 0.453 14 L N -1.791 119.499 121.223 0.112 0.000 2.023 14 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 14 L C 2.543 179.436 176.870 0.038 0.000 1.073 14 L CA 1.396 56.232 54.840 -0.006 0.000 0.745 14 L CB -0.401 41.713 42.059 0.092 0.000 0.900 14 L HN 0.761 nan 8.230 nan 0.000 0.435 15 W N 0.896 122.238 121.300 0.070 0.000 2.302 15 W HA -0.246 4.414 4.660 -0.001 0.000 0.320 15 W C 1.913 178.471 176.519 0.065 0.000 1.241 15 W CA 1.658 59.059 57.345 0.093 0.000 1.264 15 W CB -0.503 29.046 29.460 0.148 0.000 1.154 15 W HN 0.340 nan 8.180 nan 0.000 0.483 16 G N 0.264 109.168 108.800 0.174 0.000 2.601 16 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.214 16 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.214 16 G C 1.416 176.322 174.900 0.009 0.000 1.132 16 G CA 0.829 45.975 45.100 0.076 0.000 0.761 16 G HN 0.333 nan 8.290 nan 0.000 0.550 17 K N -0.605 119.789 120.400 -0.010 0.000 2.365 17 K HA 0.172 4.492 4.320 -0.001 0.000 0.195 17 K C 0.570 177.223 176.600 0.088 0.000 1.079 17 K CA -0.291 56.038 56.287 0.070 0.000 0.979 17 K CB 0.733 33.342 32.500 0.180 0.000 0.929 17 K HN 0.110 nan 8.250 nan 0.000 0.523 18 V N 4.087 123.984 119.914 -0.028 0.000 2.584 18 V HA -0.113 4.006 4.120 -0.001 0.000 0.303 18 V C 0.573 176.571 176.094 -0.159 0.000 1.035 18 V CA 0.012 62.248 62.300 -0.107 0.000 1.172 18 V CB -0.114 31.307 31.823 -0.669 0.000 0.896 18 V HN 0.321 nan 8.190 nan 0.000 0.486 19 N N 4.867 123.513 118.700 -0.091 0.000 2.498 19 N HA -0.035 4.704 4.740 -0.001 0.000 0.277 19 N C 0.758 176.203 175.510 -0.108 0.000 1.208 19 N CA 0.230 53.230 53.050 -0.083 0.000 1.029 19 N CB 1.073 39.524 38.487 -0.059 0.000 1.403 19 N HN 0.577 nan 8.380 nan 0.000 0.500 20 V N 2.739 122.579 119.914 -0.122 0.000 3.284 20 V HA -0.117 4.003 4.120 -0.001 0.000 0.273 20 V C 0.984 177.058 176.094 -0.033 0.000 1.178 20 V CA 1.495 63.739 62.300 -0.093 0.000 1.177 20 V CB -0.290 31.503 31.823 -0.050 0.000 0.793 20 V HN 0.541 nan 8.190 nan 0.000 0.536 21 D N -0.897 119.482 120.400 -0.034 0.000 2.725 21 D HA 0.012 4.651 4.640 -0.001 0.000 0.269 21 D C 1.994 178.285 176.300 -0.017 0.000 1.018 21 D CA 0.579 54.569 54.000 -0.016 0.000 0.956 21 D CB 0.318 41.109 40.800 -0.015 0.000 1.141 21 D HN 0.477 nan 8.370 nan 0.000 0.478 22 E N 0.976 121.162 120.200 -0.024 0.000 2.086 22 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 22 E C 2.494 179.083 176.600 -0.019 0.000 0.975 22 E CA 0.308 56.700 56.400 -0.013 0.000 0.813 22 E CB -0.478 29.218 29.700 -0.007 0.000 0.768 22 E HN 0.064 nan 8.360 nan 0.000 0.457 23 V N 1.758 121.642 119.914 -0.050 0.000 2.324 23 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 23 V C 2.444 178.476 176.094 -0.103 0.000 1.060 23 V CA 2.197 64.418 62.300 -0.132 0.000 1.042 23 V CB -1.266 30.426 31.823 -0.219 0.000 0.650 23 V HN 0.375 nan 8.190 nan 0.000 0.450 24 G N -0.354 108.413 108.800 -0.055 0.000 2.450 24 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.220 24 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.220 24 G C 1.513 176.415 174.900 0.002 0.000 1.130 24 G CA 0.951 46.045 45.100 -0.010 0.000 0.760 24 G HN 0.620 nan 8.290 nan 0.000 0.557 25 G N -0.227 108.572 108.800 -0.002 0.000 2.494 25 G HA2 0.019 3.978 3.960 -0.001 0.000 0.216 25 G HA3 0.019 3.978 3.960 -0.001 0.000 0.216 25 G C 1.529 176.426 174.900 -0.004 0.000 1.140 25 G CA 0.508 45.615 45.100 0.011 0.000 0.801 25 G HN 0.371 nan 8.290 nan 0.000 0.536 26 E N 0.650 120.836 120.200 -0.023 0.000 2.150 26 E HA -0.057 4.293 4.350 -0.001 0.000 0.193 26 E C 2.783 179.358 176.600 -0.043 0.000 0.985 26 E CA 0.952 57.335 56.400 -0.029 0.000 0.814 26 E CB -0.002 29.668 29.700 -0.050 0.000 0.752 26 E HN 0.391 nan 8.360 nan 0.000 0.466 27 A N 1.206 123.995 122.820 -0.052 0.000 1.903 27 A HA -0.050 4.270 4.320 -0.001 0.000 0.213 27 A C 2.114 179.696 177.584 -0.003 0.000 1.185 27 A CA 0.373 52.386 52.037 -0.040 0.000 0.628 27 A CB -0.396 18.567 19.000 -0.061 0.000 0.830 27 A HN 0.216 nan 8.150 nan 0.000 0.446 28 L N 0.082 121.312 121.223 0.012 0.000 2.141 28 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 28 L C 2.228 179.071 176.870 -0.046 0.000 1.094 28 L CA 2.211 57.056 54.840 0.009 0.000 0.763 28 L CB -1.450 40.642 42.059 0.054 0.000 0.908 28 L HN 0.395 nan 8.230 nan 0.000 0.437 29 G N -0.344 108.437 108.800 -0.031 0.000 2.404 29 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.215 29 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.215 29 G C 1.681 176.548 174.900 -0.055 0.000 1.174 29 G CA 0.311 45.386 45.100 -0.042 0.000 0.780 29 G HN 0.327 nan 8.290 nan 0.000 0.537 30 R N -0.547 119.923 120.500 -0.049 0.000 2.193 30 R HA 0.043 4.382 4.340 -0.001 0.000 0.229 30 R C 2.360 178.612 176.300 -0.080 0.000 1.110 30 R CA 0.589 56.645 56.100 -0.073 0.000 0.988 30 R CB -0.301 29.957 30.300 -0.069 0.000 0.871 30 R HN 0.366 nan 8.270 nan 0.000 0.458 31 L N 0.916 122.127 121.223 -0.021 0.000 2.005 31 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 31 L C 1.803 178.653 176.870 -0.033 0.000 1.072 31 L CA 1.730 56.605 54.840 0.058 0.000 0.744 31 L CB -0.356 41.750 42.059 0.078 0.000 0.895 31 L HN 0.092 nan 8.230 nan 0.000 0.433 32 L N -1.631 119.545 121.223 -0.079 0.000 2.191 32 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 32 L C 2.311 179.110 176.870 -0.119 0.000 1.103 32 L CA 0.637 55.421 54.840 -0.095 0.000 0.769 32 L CB -0.748 41.251 42.059 -0.100 0.000 0.908 32 L HN 0.144 nan 8.230 nan 0.000 0.438 33 V N -0.968 118.868 119.914 -0.130 0.000 2.407 33 V HA -0.130 3.990 4.120 -0.001 0.000 0.245 33 V C 2.219 178.176 176.094 -0.229 0.000 1.041 33 V CA 1.155 63.369 62.300 -0.142 0.000 1.040 33 V CB 0.242 31.996 31.823 -0.115 0.000 0.671 33 V HN 0.196 nan 8.190 nan 0.000 0.455 34 V N -1.843 117.859 119.914 -0.353 0.000 2.878 34 V HA 0.016 4.135 4.120 -0.001 0.000 0.250 34 V C 0.692 176.258 176.094 -0.879 0.000 1.075 34 V CA 0.882 62.817 62.300 -0.608 0.000 1.096 34 V CB -0.446 30.916 31.823 -0.769 0.000 0.724 34 V HN 0.579 nan 8.190 nan 0.000 0.467 35 Y N -0.577 119.466 120.300 -0.428 0.000 2.638 35 Y HA 0.397 4.946 4.550 -0.001 0.000 0.367 35 Y C -1.672 173.644 175.900 -0.973 0.000 1.001 35 Y CA -3.200 54.322 58.100 -0.964 0.000 1.133 35 Y CB 0.135 38.016 38.460 -0.964 0.000 1.199 35 Y HN 0.154 nan 8.280 nan 0.000 0.642 36 P HA -0.298 nan 4.420 nan 0.000 0.222 36 P C 1.388 178.670 177.300 -0.030 0.000 1.157 36 P CA 2.774 65.780 63.100 -0.156 0.000 0.905 36 P CB -0.098 31.595 31.700 -0.012 0.000 0.792 37 W N -0.225 121.166 121.300 0.152 0.000 2.359 37 W HA -0.190 4.470 4.660 -0.000 0.000 0.275 37 W C 1.672 178.327 176.519 0.226 0.000 1.217 37 W CA 1.775 59.211 57.345 0.151 0.000 1.196 37 W CB -2.736 26.804 29.460 0.133 0.000 1.129 37 W HN 0.005 nan 8.180 nan 0.000 0.566 38 T N -1.968 112.633 114.554 0.078 0.000 2.962 38 T HA -0.166 4.183 4.350 -0.001 0.000 0.270 38 T C 1.595 176.572 174.700 0.462 0.000 1.088 38 T CA 1.472 63.772 62.100 0.334 0.000 1.127 38 T CB -0.563 68.400 68.868 0.159 0.000 0.883 38 T HN 0.474 nan 8.240 nan 0.000 0.493 39 Q N 0.582 120.546 119.800 0.274 0.000 2.234 39 Q HA -0.064 4.276 4.340 -0.001 0.000 0.206 39 Q C 2.472 178.625 176.000 0.254 0.000 0.980 39 Q CA 1.007 56.972 55.803 0.270 0.000 0.869 39 Q CB -0.271 28.548 28.738 0.136 0.000 0.912 39 Q HN 0.563 nan 8.270 nan 0.000 0.436 40 R N -0.053 120.562 120.500 0.190 0.000 2.154 40 R HA -0.191 4.149 4.340 -0.001 0.000 0.248 40 R C 1.197 177.385 176.300 -0.187 0.000 1.155 40 R CA 1.467 57.557 56.100 -0.016 0.000 0.979 40 R CB -0.089 30.159 30.300 -0.087 0.000 0.869 40 R HN 0.216 nan 8.270 nan 0.000 0.452 41 F N -1.416 118.476 119.950 -0.096 0.000 2.789 41 F HA 0.111 4.638 4.527 -0.001 0.000 0.300 41 F C 0.239 175.532 175.800 -0.844 0.000 1.132 41 F CA 0.260 57.974 58.000 -0.477 0.000 1.404 41 F CB 0.517 39.109 39.000 -0.679 0.000 1.114 41 F HN -0.083 nan 8.300 nan 0.000 0.584 42 F N -0.558 119.312 119.950 -0.134 0.000 2.761 42 F HA 0.276 4.802 4.527 -0.001 0.000 0.367 42 F C 1.182 176.864 175.800 -0.196 0.000 1.386 42 F CA -0.885 56.837 58.000 -0.463 0.000 1.177 42 F CB -0.528 37.948 39.000 -0.875 0.000 1.092 42 F HN -0.076 nan 8.300 nan 0.000 0.517 43 E N 0.021 120.241 120.200 0.034 0.000 2.152 43 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 43 E C 1.974 178.646 176.600 0.118 0.000 0.983 43 E CA 1.475 57.918 56.400 0.072 0.000 0.818 43 E CB -0.071 29.642 29.700 0.021 0.000 0.758 43 E HN 0.452 nan 8.360 nan 0.000 0.467 44 S N 0.053 115.827 115.700 0.123 0.000 2.603 44 S HA 0.015 4.485 4.470 -0.001 0.000 0.229 44 S C 1.408 176.237 174.600 0.380 0.000 0.972 44 S CA 0.096 58.411 58.200 0.193 0.000 0.935 44 S CB -0.626 62.670 63.200 0.161 0.000 0.769 44 S HN 0.220 nan 8.310 nan 0.000 0.536 45 F N 2.083 122.095 119.950 0.104 0.000 2.797 45 F HA 0.333 4.860 4.527 -0.001 0.000 0.302 45 F C 1.788 177.626 175.800 0.063 0.000 1.130 45 F CA -0.031 58.026 58.000 0.094 0.000 1.387 45 F CB 0.098 39.173 39.000 0.126 0.000 1.107 45 F HN 0.579 nan 8.300 nan 0.000 0.577 46 G N 0.679 109.616 108.800 0.229 0.000 2.587 46 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.212 46 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.212 46 G C -1.039 173.930 174.900 0.116 0.000 1.327 46 G CA -0.673 44.506 45.100 0.132 0.000 0.898 46 G HN 0.113 nan 8.290 nan 0.000 0.551 47 D N 0.551 120.998 120.400 0.078 0.000 2.426 47 D HA 0.303 4.943 4.640 -0.001 0.000 0.261 47 D C 1.154 177.494 176.300 0.067 0.000 1.245 47 D CA 0.411 54.448 54.000 0.062 0.000 0.917 47 D CB -0.044 40.781 40.800 0.041 0.000 1.123 47 D HN 0.493 nan 8.370 nan 0.000 0.508 48 L N 3.395 124.658 121.223 0.067 0.000 3.209 48 L HA 0.138 4.477 4.340 -0.001 0.000 0.279 48 L C 1.688 178.580 176.870 0.037 0.000 1.301 48 L CA -0.280 54.595 54.840 0.059 0.000 1.004 48 L CB 0.338 42.445 42.059 0.080 0.000 1.402 48 L HN 0.272 nan 8.230 nan 0.000 0.577 49 S N -0.305 115.414 115.700 0.031 0.000 2.395 49 S HA -0.018 4.452 4.470 -0.001 0.000 0.225 49 S C 1.069 175.675 174.600 0.010 0.000 1.027 49 S CA 1.333 59.545 58.200 0.021 0.000 0.965 49 S CB 0.138 63.350 63.200 0.021 0.000 0.812 49 S HN 0.633 nan 8.310 nan 0.000 0.482 50 T N -1.462 113.096 114.554 0.006 0.000 2.916 50 T HA 0.508 4.858 4.350 -0.001 0.000 0.292 50 T C -2.434 172.260 174.700 -0.009 0.000 1.064 50 T CA -1.674 60.424 62.100 -0.003 0.000 1.011 50 T CB 1.654 70.521 68.868 -0.003 0.000 1.152 50 T HN -0.144 nan 8.240 nan 0.000 0.510 51 P HA -0.007 nan 4.420 nan 0.000 0.222 51 P C 0.627 177.917 177.300 -0.018 0.000 1.147 51 P CA 0.843 63.927 63.100 -0.026 0.000 0.790 51 P CB 0.194 31.872 31.700 -0.037 0.000 0.780 52 D N 0.390 120.782 120.400 -0.012 0.000 2.085 52 D HA -0.055 4.585 4.640 -0.001 0.000 0.199 52 D C 2.191 178.489 176.300 -0.003 0.000 0.981 52 D CA 1.409 55.404 54.000 -0.008 0.000 0.834 52 D CB -0.518 40.278 40.800 -0.007 0.000 0.992 52 D HN 0.032 nan 8.370 nan 0.000 0.457 53 A N 0.994 123.815 122.820 0.001 0.000 1.948 53 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 53 A C 2.541 180.133 177.584 0.013 0.000 1.177 53 A CA 1.470 53.512 52.037 0.009 0.000 0.636 53 A CB -0.764 18.245 19.000 0.015 0.000 0.815 53 A HN 0.152 nan 8.150 nan 0.000 0.449 54 V N -0.454 119.465 119.914 0.009 0.000 2.283 54 V HA -0.213 3.907 4.120 -0.001 0.000 0.243 54 V C 2.504 178.600 176.094 0.004 0.000 1.039 54 V CA 1.785 64.092 62.300 0.011 0.000 1.016 54 V CB -0.605 31.216 31.823 -0.004 0.000 0.650 54 V HN 0.492 nan 8.190 nan 0.000 0.449 55 M N 0.556 120.153 119.600 -0.005 0.000 2.539 55 M HA -0.011 4.469 4.480 -0.001 0.000 0.261 55 M C 1.919 178.216 176.300 -0.004 0.000 1.069 55 M CA 1.490 56.786 55.300 -0.006 0.000 1.081 55 M CB -1.435 31.160 32.600 -0.009 0.000 1.412 55 M HN 0.449 nan 8.290 nan 0.000 0.482 56 G N -0.678 108.120 108.800 -0.003 0.000 2.833 56 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.210 56 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.210 56 G C 0.662 175.557 174.900 -0.007 0.000 1.139 56 G CA -0.287 44.810 45.100 -0.006 0.000 0.771 56 G HN 0.364 nan 8.290 nan 0.000 0.535 57 N N 1.481 120.180 118.700 -0.001 0.000 2.440 57 N HA 0.087 4.827 4.740 -0.001 0.000 0.265 57 N C -1.502 173.987 175.510 -0.035 0.000 1.239 57 N CA -1.156 51.890 53.050 -0.007 0.000 0.909 57 N CB 1.968 40.468 38.487 0.022 0.000 1.066 57 N HN -0.079 nan 8.380 nan 0.000 0.474 58 P HA -0.098 nan 4.420 nan 0.000 0.217 58 P C 1.101 178.324 177.300 -0.129 0.000 1.150 58 P CA 1.145 64.203 63.100 -0.070 0.000 0.832 58 P CB 0.373 32.037 31.700 -0.060 0.000 0.787 59 K N -0.363 119.894 120.400 -0.238 0.000 2.063 59 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 59 K C 2.017 178.338 176.600 -0.466 0.000 1.048 59 K CA 1.073 57.037 56.287 -0.538 0.000 0.928 59 K CB -1.286 30.622 32.500 -0.988 0.000 0.713 59 K HN 0.103 nan 8.250 nan 0.000 0.442 60 V N 2.659 122.455 119.914 -0.196 0.000 2.237 60 V HA -0.288 3.831 4.120 -0.001 0.000 0.245 60 V C 2.478 178.605 176.094 0.054 0.000 1.046 60 V CA 2.350 64.675 62.300 0.042 0.000 1.007 60 V CB -0.596 31.263 31.823 0.060 0.000 0.638 60 V HN 0.456 nan 8.190 nan 0.000 0.445 61 K N 1.433 121.836 120.400 0.006 0.000 2.280 61 K HA -0.039 4.281 4.320 -0.001 0.000 0.202 61 K C 1.898 178.511 176.600 0.022 0.000 1.047 61 K CA 1.644 57.939 56.287 0.013 0.000 0.942 61 K CB -0.397 32.100 32.500 -0.005 0.000 0.739 61 K HN 0.376 nan 8.250 nan 0.000 0.457 62 A N 0.642 123.466 122.820 0.006 0.000 2.123 62 A HA -0.055 4.264 4.320 -0.001 0.000 0.214 62 A C 1.696 179.342 177.584 0.103 0.000 1.152 62 A CA 1.033 53.083 52.037 0.022 0.000 0.728 62 A CB -0.500 18.483 19.000 -0.029 0.000 0.814 62 A HN 0.530 nan 8.150 nan 0.000 0.464 63 H N -1.127 117.972 119.070 0.047 0.000 2.516 63 H HA 0.204 4.760 4.556 -0.001 0.000 0.284 63 H C 2.060 177.491 175.328 0.172 0.000 0.999 63 H CA 1.160 57.309 56.048 0.168 0.000 1.303 63 H CB -0.199 29.779 29.762 0.361 0.000 1.452 63 H HN 0.288 nan 8.280 nan 0.000 0.530 64 G N 0.435 109.294 108.800 0.097 0.000 2.422 64 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 64 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 64 G C 1.704 176.623 174.900 0.031 0.000 1.140 64 G CA 0.887 46.014 45.100 0.044 0.000 0.775 64 G HN 0.343 nan 8.290 nan 0.000 0.545 65 K N 0.946 121.367 120.400 0.035 0.000 2.009 65 K HA -0.137 4.183 4.320 -0.001 0.000 0.210 65 K C 2.457 179.089 176.600 0.053 0.000 1.049 65 K CA 1.398 57.711 56.287 0.042 0.000 0.929 65 K CB -0.082 32.441 32.500 0.038 0.000 0.714 65 K HN 0.052 nan 8.250 nan 0.000 0.440 66 K N 0.335 120.747 120.400 0.020 0.000 2.002 66 K HA -0.055 4.264 4.320 -0.001 0.000 0.209 66 K C 2.213 178.842 176.600 0.049 0.000 1.048 66 K CA 1.416 57.717 56.287 0.024 0.000 0.930 66 K CB -1.047 31.446 32.500 -0.012 0.000 0.714 66 K HN 0.087 nan 8.250 nan 0.000 0.438 67 V N 1.962 121.872 119.914 -0.006 0.000 2.324 67 V HA -0.220 3.900 4.120 -0.001 0.000 0.250 67 V C 2.396 178.678 176.094 0.314 0.000 1.060 67 V CA 1.514 63.882 62.300 0.114 0.000 1.042 67 V CB -0.436 31.443 31.823 0.094 0.000 0.650 67 V HN 0.245 nan 8.190 nan 0.000 0.450 68 L N -0.035 121.351 121.223 0.271 0.000 2.291 68 L HA -0.036 4.303 4.340 -0.001 0.000 0.214 68 L C 2.416 179.521 176.870 0.392 0.000 1.120 68 L CA 1.326 56.394 54.840 0.380 0.000 0.799 68 L CB -0.791 41.404 42.059 0.228 0.000 0.925 68 L HN 0.492 nan 8.230 nan 0.000 0.446 69 G N -0.605 108.345 108.800 0.249 0.000 2.418 69 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 69 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 69 G C 1.664 176.677 174.900 0.188 0.000 1.158 69 G CA 0.688 45.906 45.100 0.197 0.000 0.771 69 G HN 0.486 nan 8.290 nan 0.000 0.545 70 A N -0.155 122.772 122.820 0.179 0.000 2.019 70 A HA 0.196 4.515 4.320 -0.001 0.000 0.219 70 A C 2.110 179.773 177.584 0.131 0.000 1.164 70 A CA 1.033 53.143 52.037 0.122 0.000 0.644 70 A CB -0.405 18.679 19.000 0.140 0.000 0.805 70 A HN 0.318 nan 8.150 nan 0.000 0.449 71 F N 0.256 120.312 119.950 0.178 0.000 2.118 71 F HA -0.085 4.442 4.527 -0.001 0.000 0.293 71 F C 2.821 178.604 175.800 -0.028 0.000 1.102 71 F CA 1.626 59.687 58.000 0.102 0.000 1.247 71 F CB -0.401 38.674 39.000 0.125 0.000 1.017 71 F HN 0.137 nan 8.300 nan 0.000 0.475 72 S N -0.132 115.748 115.700 0.300 0.000 2.359 72 S HA -0.295 4.175 4.470 -0.001 0.000 0.223 72 S C 1.858 176.485 174.600 0.044 0.000 1.039 72 S CA 1.695 60.007 58.200 0.186 0.000 1.042 72 S CB -0.600 62.831 63.200 0.385 0.000 0.915 72 S HN 0.427 nan 8.310 nan 0.000 0.439 73 D N 1.157 121.605 120.400 0.080 0.000 2.103 73 D HA -0.130 4.510 4.640 -0.001 0.000 0.190 73 D C 2.195 178.510 176.300 0.026 0.000 0.997 73 D CA 1.686 55.708 54.000 0.036 0.000 0.833 73 D CB -0.812 39.983 40.800 -0.009 0.000 0.961 73 D HN 0.413 nan 8.370 nan 0.000 0.447 74 G N 0.870 109.682 108.800 0.021 0.000 2.469 74 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 74 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 74 G C 1.704 176.621 174.900 0.029 0.000 1.150 74 G CA 0.823 45.981 45.100 0.097 0.000 0.763 74 G HN 0.351 nan 8.290 nan 0.000 0.561 75 L N 0.981 122.160 121.223 -0.073 0.000 2.261 75 L HA 0.142 4.481 4.340 -0.001 0.000 0.216 75 L C 2.359 179.135 176.870 -0.156 0.000 1.114 75 L CA 1.488 56.220 54.840 -0.180 0.000 0.777 75 L CB -0.244 41.569 42.059 -0.410 0.000 0.910 75 L HN 0.235 nan 8.230 nan 0.000 0.440 76 A N -2.755 119.965 122.820 -0.168 0.000 2.827 76 A HA 0.329 4.649 4.320 -0.001 0.000 0.300 76 A C 0.054 177.350 177.584 -0.480 0.000 1.237 76 A CA -0.240 51.631 52.037 -0.276 0.000 0.964 76 A CB -0.519 18.298 19.000 -0.304 0.000 1.143 76 A HN 0.498 nan 8.150 nan 0.000 0.554 77 H N -0.586 118.446 119.070 -0.063 0.000 3.659 77 H HA 0.087 4.643 4.556 -0.001 0.000 0.263 77 H C 0.949 176.251 175.328 -0.042 0.000 1.190 77 H CA -0.200 55.810 56.048 -0.063 0.000 1.055 77 H CB -0.512 29.190 29.762 -0.100 0.000 3.145 77 H HN 0.390 nan 8.280 nan 0.000 0.713 78 L N -0.167 121.086 121.223 0.050 0.000 2.081 78 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 78 L C 2.385 179.273 176.870 0.030 0.000 1.080 78 L CA 1.791 56.650 54.840 0.031 0.000 0.754 78 L CB -0.255 41.800 42.059 -0.006 0.000 0.893 78 L HN 0.153 nan 8.230 nan 0.000 0.433 79 D N 0.801 121.218 120.400 0.029 0.000 2.149 79 D HA -0.216 4.424 4.640 -0.001 0.000 0.194 79 D C 0.773 177.074 176.300 0.001 0.000 1.001 79 D CA 1.253 55.261 54.000 0.013 0.000 0.849 79 D CB -0.035 40.775 40.800 0.018 0.000 0.939 79 D HN 0.275 nan 8.370 nan 0.000 0.449 80 N N -0.685 118.021 118.700 0.010 0.000 2.581 80 N HA 0.128 4.867 4.740 -0.001 0.000 0.279 80 N C -0.259 175.244 175.510 -0.011 0.000 1.124 80 N CA -0.371 52.664 53.050 -0.025 0.000 0.833 80 N CB 0.721 39.171 38.487 -0.061 0.000 1.338 80 N HN -0.137 nan 8.380 nan 0.000 0.533 81 L N 2.841 124.085 121.223 0.034 0.000 2.253 81 L HA 0.270 4.610 4.340 -0.001 0.000 0.205 81 L C 1.706 178.699 176.870 0.206 0.000 1.078 81 L CA 1.240 56.180 54.840 0.167 0.000 0.805 81 L CB -0.403 41.743 42.059 0.144 0.000 0.963 81 L HN 0.450 nan 8.230 nan 0.000 0.459 82 K N -0.043 120.374 120.400 0.030 0.000 2.020 82 K HA -0.092 4.227 4.320 -0.001 0.000 0.212 82 K C 2.060 178.641 176.600 -0.032 0.000 1.050 82 K CA 1.483 57.744 56.287 -0.043 0.000 0.929 82 K CB -1.533 30.835 32.500 -0.220 0.000 0.714 82 K HN 0.269 nan 8.250 nan 0.000 0.443 83 G N 0.323 109.072 108.800 -0.085 0.000 2.480 83 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 83 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 83 G C 1.541 176.337 174.900 -0.174 0.000 1.200 83 G CA 1.665 46.693 45.100 -0.119 0.000 0.782 83 G HN 0.332 nan 8.290 nan 0.000 0.554 84 T N 1.018 115.408 114.554 -0.274 0.000 2.721 84 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 84 T C 1.767 176.129 174.700 -0.563 0.000 1.038 84 T CA 1.380 63.178 62.100 -0.504 0.000 1.145 84 T CB -0.324 68.111 68.868 -0.721 0.000 0.858 84 T HN 0.295 nan 8.240 nan 0.000 0.459 85 F N 0.472 120.344 119.950 -0.130 0.000 2.693 85 F HA 0.517 5.043 4.527 -0.001 0.000 0.303 85 F C 2.115 177.863 175.800 -0.087 0.000 1.097 85 F CA -0.382 57.547 58.000 -0.119 0.000 1.330 85 F CB -0.442 38.464 39.000 -0.156 0.000 1.067 85 F HN 0.069 nan 8.300 nan 0.000 0.565 86 A N 0.371 123.214 122.820 0.039 0.000 1.892 86 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 86 A C 2.294 179.891 177.584 0.022 0.000 1.188 86 A CA 2.680 54.733 52.037 0.026 0.000 0.631 86 A CB -1.195 17.798 19.000 -0.012 0.000 0.822 86 A HN 0.336 nan 8.150 nan 0.000 0.447 87 T N 0.313 114.867 114.554 0.000 0.000 2.701 87 T HA -0.064 4.285 4.350 -0.001 0.000 0.263 87 T C 1.857 176.579 174.700 0.036 0.000 1.040 87 T CA 1.417 63.519 62.100 0.003 0.000 1.147 87 T CB -0.406 68.452 68.868 -0.017 0.000 0.865 87 T HN 0.348 nan 8.240 nan 0.000 0.426 88 L N 0.936 122.205 121.223 0.077 0.000 2.083 88 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 88 L C 2.921 179.896 176.870 0.175 0.000 1.083 88 L CA 1.043 55.981 54.840 0.164 0.000 0.752 88 L CB -0.627 41.569 42.059 0.228 0.000 0.899 88 L HN 0.310 nan 8.230 nan 0.000 0.433 89 S N -0.006 115.750 115.700 0.093 0.000 2.363 89 S HA -0.313 4.157 4.470 -0.001 0.000 0.218 89 S C 1.924 176.523 174.600 -0.002 0.000 1.035 89 S CA 2.006 60.223 58.200 0.028 0.000 1.043 89 S CB -0.266 62.957 63.200 0.038 0.000 0.986 89 S HN 0.446 nan 8.310 nan 0.000 0.423 90 E N -0.054 120.140 120.200 -0.011 0.000 2.086 90 E HA -0.261 4.088 4.350 -0.001 0.000 0.205 90 E C 2.097 178.668 176.600 -0.047 0.000 1.027 90 E CA 1.795 58.171 56.400 -0.039 0.000 0.830 90 E CB -0.395 29.295 29.700 -0.018 0.000 0.751 90 E HN 0.515 nan 8.360 nan 0.000 0.456 91 L N 0.277 121.487 121.223 -0.022 0.000 1.955 91 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 91 L C 2.104 178.917 176.870 -0.095 0.000 1.072 91 L CA 2.405 57.202 54.840 -0.072 0.000 0.755 91 L CB -0.671 41.333 42.059 -0.092 0.000 0.888 91 L HN 0.198 nan 8.230 nan 0.000 0.432 92 H N -1.558 117.500 119.070 -0.020 0.000 2.456 92 H HA -0.093 4.462 4.556 -0.001 0.000 0.296 92 H C 2.044 177.415 175.328 0.072 0.000 1.079 92 H CA 1.421 57.502 56.048 0.055 0.000 1.322 92 H CB -0.370 29.475 29.762 0.138 0.000 1.388 92 H HN 0.448 nan 8.280 nan 0.000 0.538 93 C N 0.395 119.709 119.300 0.023 0.000 5.277 93 C HA -0.060 4.399 4.460 -0.001 0.000 0.288 93 C C 1.586 176.520 174.990 -0.094 0.000 1.336 93 C CA 0.853 59.740 59.018 -0.218 0.000 1.801 93 C CB -0.690 26.639 27.740 -0.685 0.000 2.096 93 C HN 0.692 nan 8.230 nan 0.000 0.493 94 D N 0.250 120.581 120.400 -0.115 0.000 2.344 94 D HA 0.049 4.689 4.640 -0.001 0.000 0.242 94 D C 1.238 177.395 176.300 -0.238 0.000 1.159 94 D CA 0.419 54.391 54.000 -0.046 0.000 0.859 94 D CB -0.049 40.775 40.800 0.039 0.000 0.925 94 D HN 0.302 nan 8.370 nan 0.000 0.510 95 K N -0.392 119.746 120.400 -0.437 0.000 2.606 95 K HA 0.277 4.597 4.320 -0.001 0.000 0.199 95 K C 1.587 177.922 176.600 -0.440 0.000 1.403 95 K CA 0.101 56.173 56.287 -0.359 0.000 1.011 95 K CB 0.033 32.434 32.500 -0.165 0.000 1.623 95 K HN 0.149 nan 8.250 nan 0.000 0.512 96 L N 0.448 121.493 121.223 -0.296 0.000 2.202 96 L HA 0.075 4.414 4.340 -0.001 0.000 0.205 96 L C -0.169 176.791 176.870 0.150 0.000 1.083 96 L CA 0.520 55.345 54.840 -0.025 0.000 0.790 96 L CB -0.126 41.942 42.059 0.015 0.000 0.942 96 L HN 0.372 nan 8.230 nan 0.000 0.452 97 H N -1.412 117.814 119.070 0.260 0.000 2.931 97 H HA -0.089 4.467 4.556 -0.001 0.000 0.290 97 H C -0.276 175.239 175.328 0.311 0.000 1.264 97 H CA 0.029 56.255 56.048 0.295 0.000 1.140 97 H CB -2.255 27.644 29.762 0.228 0.000 1.343 97 H HN 0.028 nan 8.280 nan 0.000 0.403 98 V N 1.470 121.556 119.914 0.286 0.000 2.572 98 V HA -0.016 4.103 4.120 -0.001 0.000 0.291 98 V C 1.349 177.405 176.094 -0.063 0.000 1.039 98 V CA -0.073 62.238 62.300 0.017 0.000 1.055 98 V CB 1.466 33.212 31.823 -0.128 0.000 0.969 98 V HN 0.333 nan 8.190 nan 0.000 0.482 99 D N 8.154 128.468 120.400 -0.143 0.000 2.434 99 D HA 0.032 4.672 4.640 -0.001 0.000 0.252 99 D C -1.137 174.799 176.300 -0.606 0.000 1.185 99 D CA -1.207 52.605 54.000 -0.313 0.000 0.886 99 D CB 1.710 42.393 40.800 -0.195 0.000 1.148 99 D HN 0.330 nan 8.370 nan 0.000 0.483 100 P HA -0.227 nan 4.420 nan 0.000 0.219 100 P C 1.028 177.965 177.300 -0.604 0.000 1.144 100 P CA 1.067 63.636 63.100 -0.886 0.000 0.806 100 P CB 0.364 31.828 31.700 -0.393 0.000 0.771 101 E N 1.064 121.037 120.200 -0.377 0.000 2.204 101 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 101 E C 1.626 178.131 176.600 -0.160 0.000 0.990 101 E CA 1.539 57.817 56.400 -0.203 0.000 0.821 101 E CB -1.079 28.529 29.700 -0.154 0.000 0.750 101 E HN 0.332 nan 8.360 nan 0.000 0.477 102 N N -1.058 117.506 118.700 -0.225 0.000 2.459 102 N HA -0.058 4.682 4.740 -0.001 0.000 0.181 102 N C 0.677 176.225 175.510 0.064 0.000 1.046 102 N CA 0.540 53.547 53.050 -0.072 0.000 0.904 102 N CB -0.033 38.442 38.487 -0.019 0.000 0.964 102 N HN 0.140 nan 8.380 nan 0.000 0.444 103 F N 0.918 120.859 119.950 -0.015 0.000 2.293 103 F HA 0.094 4.620 4.527 -0.001 0.000 0.297 103 F C 2.100 177.899 175.800 -0.001 0.000 1.089 103 F CA 0.577 58.560 58.000 -0.027 0.000 1.377 103 F CB -0.515 38.448 39.000 -0.061 0.000 1.051 103 F HN -0.060 nan 8.300 nan 0.000 0.511 104 R N 0.036 120.627 120.500 0.152 0.000 2.115 104 R HA -0.017 4.322 4.340 -0.001 0.000 0.226 104 R C 2.184 178.516 176.300 0.053 0.000 1.100 104 R CA 0.784 56.940 56.100 0.092 0.000 0.980 104 R CB -0.414 29.913 30.300 0.046 0.000 0.875 104 R HN 0.268 nan 8.270 nan 0.000 0.445 105 L N 0.280 121.495 121.223 -0.014 0.000 2.141 105 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 105 L C 2.197 179.065 176.870 -0.003 0.000 1.094 105 L CA 0.606 55.368 54.840 -0.131 0.000 0.763 105 L CB -0.376 41.431 42.059 -0.419 0.000 0.908 105 L HN 0.212 nan 8.230 nan 0.000 0.437 106 L N 0.336 121.609 121.223 0.082 0.000 2.109 106 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 106 L C 2.298 179.256 176.870 0.147 0.000 1.086 106 L CA 1.842 56.766 54.840 0.140 0.000 0.760 106 L CB -1.012 41.167 42.059 0.200 0.000 0.910 106 L HN 0.069 nan 8.230 nan 0.000 0.437 107 G N -0.678 108.228 108.800 0.176 0.000 2.402 107 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.216 107 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.216 107 G C 1.435 176.402 174.900 0.111 0.000 1.162 107 G CA 0.873 46.085 45.100 0.187 0.000 0.777 107 G HN 0.559 nan 8.290 nan 0.000 0.539 108 N N 0.221 118.983 118.700 0.103 0.000 2.166 108 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 108 N C 2.463 178.018 175.510 0.075 0.000 1.019 108 N CA 1.308 54.415 53.050 0.095 0.000 0.856 108 N CB -0.081 38.466 38.487 0.100 0.000 0.993 108 N HN 0.342 nan 8.380 nan 0.000 0.426 109 V N -0.303 119.661 119.914 0.083 0.000 2.307 109 V HA -0.131 3.988 4.120 -0.001 0.000 0.245 109 V C 2.106 178.183 176.094 -0.029 0.000 1.045 109 V CA 1.201 63.532 62.300 0.052 0.000 1.024 109 V CB -1.048 30.828 31.823 0.087 0.000 0.651 109 V HN 0.288 nan 8.190 nan 0.000 0.449 110 L N 0.151 121.345 121.223 -0.049 0.000 2.051 110 L HA -0.172 4.167 4.340 -0.001 0.000 0.214 110 L C 2.595 179.364 176.870 -0.169 0.000 1.076 110 L CA 2.307 57.059 54.840 -0.146 0.000 0.758 110 L CB -0.246 41.668 42.059 -0.242 0.000 0.890 110 L HN 0.329 nan 8.230 nan 0.000 0.433 111 V N -0.926 118.931 119.914 -0.095 0.000 2.515 111 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 111 V C 2.603 178.581 176.094 -0.193 0.000 1.058 111 V CA 1.731 63.966 62.300 -0.108 0.000 1.064 111 V CB -0.416 31.453 31.823 0.077 0.000 0.675 111 V HN 0.594 nan 8.190 nan 0.000 0.461 112 C N -0.687 118.549 119.300 -0.107 0.000 2.466 112 C HA -0.070 4.390 4.460 -0.001 0.000 0.278 112 C C 2.707 177.604 174.990 -0.155 0.000 1.288 112 C CA 0.720 59.677 59.018 -0.103 0.000 1.722 112 C CB -0.681 27.025 27.740 -0.058 0.000 2.017 112 C HN 0.450 nan 8.230 nan 0.000 0.488 113 V N 1.076 120.881 119.914 -0.181 0.000 2.407 113 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 113 V C 2.311 178.192 176.094 -0.354 0.000 1.055 113 V CA 1.724 63.886 62.300 -0.230 0.000 1.049 113 V CB -0.695 30.960 31.823 -0.281 0.000 0.662 113 V HN 0.555 nan 8.190 nan 0.000 0.455 114 L N -0.010 120.977 121.223 -0.395 0.000 2.141 114 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 114 L C 2.637 179.242 176.870 -0.443 0.000 1.094 114 L CA 1.351 55.953 54.840 -0.397 0.000 0.763 114 L CB -0.637 41.033 42.059 -0.647 0.000 0.908 114 L HN 0.383 nan 8.230 nan 0.000 0.437 115 A N -1.395 121.067 122.820 -0.597 0.000 1.970 115 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 115 A C 2.143 179.740 177.584 0.022 0.000 1.170 115 A CA 1.036 52.888 52.037 -0.308 0.000 0.645 115 A CB -0.729 18.208 19.000 -0.104 0.000 0.816 115 A HN 0.480 nan 8.150 nan 0.000 0.447 116 H N -1.498 117.497 119.070 -0.124 0.000 2.326 116 H HA -0.128 4.427 4.556 -0.001 0.000 0.301 116 H C 1.959 177.289 175.328 0.003 0.000 1.081 116 H CA 1.619 57.646 56.048 -0.035 0.000 1.334 116 H CB -0.077 29.670 29.762 -0.026 0.000 1.385 116 H HN 0.726 nan 8.280 nan 0.000 0.504 117 H N -1.419 117.444 119.070 -0.345 0.000 2.436 117 H HA -0.063 4.492 4.556 -0.001 0.000 0.294 117 H C 0.979 175.854 175.328 -0.754 0.000 1.048 117 H CA 0.769 56.409 56.048 -0.681 0.000 1.353 117 H CB 0.277 29.471 29.762 -0.946 0.000 1.414 117 H HN 0.359 nan 8.280 nan 0.000 0.536 118 F N 0.015 119.977 119.950 0.021 0.000 2.678 118 F HA 0.217 4.744 4.527 -0.001 0.000 0.305 118 F C 1.949 177.794 175.800 0.074 0.000 1.090 118 F CA 0.199 58.223 58.000 0.039 0.000 1.272 118 F CB 0.272 39.312 39.000 0.066 0.000 1.060 118 F HN 0.150 nan 8.300 nan 0.000 0.576 119 G N 1.682 110.581 108.800 0.165 0.000 2.700 119 G HA2 -0.460 3.500 3.960 -0.001 0.000 0.350 119 G HA3 -0.460 3.500 3.960 -0.001 0.000 0.350 119 G C 1.505 176.528 174.900 0.204 0.000 1.250 119 G CA 1.186 46.380 45.100 0.156 0.000 0.978 119 G HN 0.339 nan 8.290 nan 0.000 0.551 120 K N 0.793 121.283 120.400 0.149 0.000 2.147 120 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 120 K C 2.524 179.217 176.600 0.155 0.000 1.049 120 K CA 1.511 57.879 56.287 0.135 0.000 0.936 120 K CB -0.202 32.351 32.500 0.088 0.000 0.722 120 K HN 0.664 nan 8.250 nan 0.000 0.446 121 E N 0.150 120.465 120.200 0.191 0.000 2.118 121 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 121 E C 0.413 177.131 176.600 0.197 0.000 0.992 121 E CA 0.592 57.101 56.400 0.181 0.000 0.804 121 E CB -0.116 29.713 29.700 0.215 0.000 0.741 121 E HN 0.145 nan 8.360 nan 0.000 0.458 122 F N 3.185 123.201 119.950 0.111 0.000 2.685 122 F HA -0.017 4.510 4.527 -0.001 0.000 0.349 122 F C 0.658 176.502 175.800 0.073 0.000 1.294 122 F CA -0.121 57.929 58.000 0.082 0.000 1.201 122 F CB -0.581 38.489 39.000 0.116 0.000 1.615 122 F HN -0.189 nan 8.300 nan 0.000 0.674 123 T N 2.142 116.615 114.554 -0.136 0.000 2.726 123 T HA 0.216 4.566 4.350 -0.001 0.000 0.294 123 T C -1.571 172.970 174.700 -0.265 0.000 1.013 123 T CA -1.381 60.640 62.100 -0.132 0.000 0.996 123 T CB 0.938 69.763 68.868 -0.072 0.000 1.016 123 T HN 0.164 nan 8.240 nan 0.000 0.529 124 P HA 0.019 nan 4.420 nan 0.000 0.215 124 P C -1.499 175.711 177.300 -0.150 0.000 1.153 124 P CA 1.135 64.158 63.100 -0.129 0.000 0.853 124 P CB -1.137 30.530 31.700 -0.056 0.000 0.788 125 P HA -0.102 nan 4.420 nan 0.000 0.217 125 P C 1.457 178.678 177.300 -0.131 0.000 1.150 125 P CA 1.121 64.159 63.100 -0.102 0.000 0.832 125 P CB -0.399 31.256 31.700 -0.075 0.000 0.787 126 V N -0.428 119.364 119.914 -0.204 0.000 2.667 126 V HA -0.191 3.929 4.120 -0.001 0.000 0.252 126 V C 2.570 178.517 176.094 -0.245 0.000 1.065 126 V CA 1.519 63.705 62.300 -0.191 0.000 1.083 126 V CB -1.056 30.630 31.823 -0.229 0.000 0.692 126 V HN 0.196 nan 8.190 nan 0.000 0.468 127 Q N 0.172 119.657 119.800 -0.526 0.000 2.062 127 Q HA -0.119 4.221 4.340 -0.001 0.000 0.196 127 Q C 2.333 178.337 176.000 0.007 0.000 0.967 127 Q CA 1.572 57.170 55.803 -0.341 0.000 0.832 127 Q CB -0.154 28.387 28.738 -0.329 0.000 0.899 127 Q HN 0.590 nan 8.270 nan 0.000 0.442 128 A N 0.918 123.712 122.820 -0.044 0.000 1.940 128 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 128 A C 2.238 179.826 177.584 0.007 0.000 1.176 128 A CA 1.761 53.797 52.037 -0.002 0.000 0.631 128 A CB -0.783 18.201 19.000 -0.027 0.000 0.814 128 A HN 0.524 nan 8.150 nan 0.000 0.446 129 A N -1.815 120.991 122.820 -0.022 0.000 1.898 129 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 129 A C 2.077 179.623 177.584 -0.063 0.000 1.181 129 A CA 1.496 53.492 52.037 -0.068 0.000 0.620 129 A CB -0.692 18.235 19.000 -0.122 0.000 0.819 129 A HN 0.561 nan 8.150 nan 0.000 0.442 130 Y N 0.005 120.332 120.300 0.044 0.000 2.395 130 Y HA -0.104 4.446 4.550 -0.001 0.000 0.293 130 Y C 2.704 178.672 175.900 0.112 0.000 1.123 130 Y CA 1.405 59.573 58.100 0.113 0.000 1.227 130 Y CB 0.072 38.683 38.460 0.253 0.000 1.012 130 Y HN 0.308 nan 8.280 nan 0.000 0.552 131 Q N 0.370 120.311 119.800 0.236 0.000 2.167 131 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 131 Q C 1.905 177.975 176.000 0.116 0.000 0.970 131 Q CA 1.205 57.111 55.803 0.172 0.000 0.855 131 Q CB -0.159 28.657 28.738 0.129 0.000 0.911 131 Q HN 0.505 nan 8.270 nan 0.000 0.438 132 K N -0.031 120.413 120.400 0.074 0.000 2.097 132 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 132 K C 2.168 178.793 176.600 0.042 0.000 1.050 132 K CA 1.003 57.315 56.287 0.042 0.000 0.938 132 K CB 0.040 32.545 32.500 0.008 0.000 0.718 132 K HN -0.008 nan 8.250 nan 0.000 0.442 133 V N 0.970 120.911 119.914 0.045 0.000 2.307 133 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 133 V C 2.247 178.406 176.094 0.108 0.000 1.045 133 V CA 1.374 63.702 62.300 0.046 0.000 1.024 133 V CB -0.267 31.565 31.823 0.014 0.000 0.651 133 V HN 0.063 nan 8.190 nan 0.000 0.449 134 V N 0.272 120.297 119.914 0.184 0.000 2.490 134 V HA -0.240 3.880 4.120 -0.001 0.000 0.250 134 V C 2.628 178.790 176.094 0.112 0.000 1.061 134 V CA 1.932 64.363 62.300 0.220 0.000 1.064 134 V CB -0.867 31.095 31.823 0.233 0.000 0.670 134 V HN 0.560 nan 8.190 nan 0.000 0.461 135 A N 0.214 123.084 122.820 0.084 0.000 1.897 135 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 135 A C 2.420 180.013 177.584 0.016 0.000 1.181 135 A CA 1.663 53.733 52.037 0.055 0.000 0.620 135 A CB -1.128 17.905 19.000 0.055 0.000 0.821 135 A HN 0.498 nan 8.150 nan 0.000 0.443 136 G N -0.337 108.464 108.800 0.002 0.000 2.459 136 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.217 136 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.217 136 G C 1.542 176.369 174.900 -0.121 0.000 1.183 136 G CA 1.346 46.426 45.100 -0.033 0.000 0.776 136 G HN 0.298 nan 8.290 nan 0.000 0.552 137 V N 1.621 121.413 119.914 -0.204 0.000 2.295 137 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 137 V C 3.356 179.163 176.094 -0.478 0.000 1.049 137 V CA 2.088 64.073 62.300 -0.525 0.000 1.024 137 V CB -0.882 30.562 31.823 -0.632 0.000 0.648 137 V HN 0.486 nan 8.190 nan 0.000 0.447 138 A N 0.345 123.040 122.820 -0.208 0.000 2.024 138 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 138 A C 1.968 179.582 177.584 0.050 0.000 1.164 138 A CA 2.022 54.036 52.037 -0.037 0.000 0.643 138 A CB -0.519 18.539 19.000 0.096 0.000 0.806 138 A HN 0.656 nan 8.150 nan 0.000 0.451 139 N N -0.103 118.596 118.700 -0.002 0.000 2.368 139 N HA 0.079 4.818 4.740 -0.001 0.000 0.176 139 N C 1.810 177.351 175.510 0.052 0.000 1.021 139 N CA 1.158 54.252 53.050 0.073 0.000 0.888 139 N CB -0.433 38.092 38.487 0.064 0.000 0.995 139 N HN 0.436 nan 8.380 nan 0.000 0.437 140 A N 1.464 124.227 122.820 -0.095 0.000 1.898 140 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 140 A C 2.265 179.799 177.584 -0.083 0.000 1.181 140 A CA 0.733 52.713 52.037 -0.095 0.000 0.620 140 A CB -0.711 18.191 19.000 -0.164 0.000 0.819 140 A HN 0.159 nan 8.150 nan 0.000 0.442 141 L N -0.983 120.068 121.223 -0.287 0.000 2.191 141 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 141 L C 2.505 179.407 176.870 0.053 0.000 1.103 141 L CA 0.894 55.537 54.840 -0.328 0.000 0.769 141 L CB -0.187 41.304 42.059 -0.948 0.000 0.908 141 L HN 0.443 nan 8.230 nan 0.000 0.438 142 A N -2.354 120.654 122.820 0.313 0.000 2.345 142 A HA -0.056 4.263 4.320 -0.001 0.000 0.225 142 A C 1.645 179.521 177.584 0.488 0.000 1.243 142 A CA -0.019 52.389 52.037 0.618 0.000 0.875 142 A CB -0.539 18.853 19.000 0.653 0.000 0.929 142 A HN 0.369 nan 8.150 nan 0.000 0.502 143 H N 0.725 119.913 119.070 0.198 0.000 2.353 143 H HA -0.025 4.531 4.556 -0.001 0.000 0.300 143 H C 1.659 177.098 175.328 0.185 0.000 1.090 143 H CA 1.764 57.884 56.048 0.120 0.000 1.327 143 H CB 0.198 29.941 29.762 -0.031 0.000 1.383 143 H HN 0.137 nan 8.280 nan 0.000 0.508 144 K N 0.410 120.844 120.400 0.055 0.000 2.589 144 K HA -0.137 4.182 4.320 -0.001 0.000 0.195 144 K C -0.123 176.440 176.600 -0.063 0.000 1.040 144 K CA 0.544 56.798 56.287 -0.056 0.000 0.950 144 K CB -0.332 32.086 32.500 -0.137 0.000 0.781 144 K HN 0.484 nan 8.250 nan 0.000 0.486 145 Y N 0.406 120.816 120.300 0.183 0.000 2.955 145 Y HA 0.126 4.676 4.550 -0.001 0.000 0.386 145 Y C 0.060 175.861 175.900 -0.165 0.000 1.069 145 Y CA -0.386 57.740 58.100 0.043 0.000 1.764 145 Y CB -0.183 38.269 38.460 -0.013 0.000 1.646 145 Y HN 0.045 nan 8.280 nan 0.000 0.486 146 H N 0.000 119.070 119.070 -0.000 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 146 H CB 0.000 29.659 29.762 -0.172 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496