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 3ic2_1_D 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 0.000 175.772 176.094 -0.537 0.000 1.182 1 V CA 0.000 62.001 62.300 -0.498 0.000 1.235 1 V CB 0.000 31.697 31.823 -0.210 0.000 1.184 2 H N 3.613 122.669 119.070 -0.023 0.000 2.408 2 H HA 0.470 5.026 4.556 0.000 0.000 0.271 2 H C 0.433 175.738 175.328 -0.038 0.000 0.957 2 H CA 0.384 56.417 56.048 -0.024 0.000 1.170 2 H CB 0.359 30.110 29.762 -0.018 0.000 1.458 2 H HN 0.594 nan 8.280 nan 0.000 0.491 3 L N 3.443 124.693 121.223 0.045 0.000 3.212 3 L HA -0.195 4.145 4.340 0.000 0.000 0.540 3 L C 0.928 177.797 176.870 -0.002 0.000 1.001 3 L CA 0.815 55.645 54.840 -0.016 0.000 1.266 3 L CB -1.589 40.423 42.059 -0.077 0.000 1.138 3 L HN 0.604 nan 8.230 nan 0.000 0.581 4 T N 1.429 115.981 114.554 -0.003 0.000 2.663 4 T HA 0.233 4.583 4.350 0.000 0.000 0.325 4 T C -1.214 173.473 174.700 -0.022 0.000 1.059 4 T CA -0.511 61.585 62.100 -0.007 0.000 1.039 4 T CB 0.352 69.213 68.868 -0.011 0.000 0.996 4 T HN 0.441 nan 8.240 nan 0.000 0.539 5 P HA -0.046 nan 4.420 nan 0.000 0.216 5 P C 1.522 178.804 177.300 -0.029 0.000 1.150 5 P CA 1.102 64.189 63.100 -0.022 0.000 0.837 5 P CB 0.051 31.741 31.700 -0.016 0.000 0.786 6 E N -0.322 119.861 120.200 -0.029 0.000 2.107 6 E HA -0.175 4.175 4.350 0.000 0.000 0.191 6 E C 1.795 178.366 176.600 -0.049 0.000 0.982 6 E CA 0.864 57.244 56.400 -0.033 0.000 0.809 6 E CB -0.086 29.597 29.700 -0.028 0.000 0.756 6 E HN 0.279 nan 8.360 nan 0.000 0.459 7 E N 0.654 120.820 120.200 -0.057 0.000 2.007 7 E HA -0.220 4.130 4.350 0.000 0.000 0.194 7 E C 2.126 178.657 176.600 -0.115 0.000 0.999 7 E CA 1.050 57.398 56.400 -0.087 0.000 0.811 7 E CB -0.137 29.514 29.700 -0.082 0.000 0.762 7 E HN 0.065 nan 8.360 nan 0.000 0.450 8 K N 0.890 121.230 120.400 -0.101 0.000 2.127 8 K HA -0.225 4.095 4.320 0.000 0.000 0.208 8 K C 2.334 178.879 176.600 -0.093 0.000 1.047 8 K CA 1.536 57.756 56.287 -0.112 0.000 0.927 8 K CB -0.160 32.293 32.500 -0.079 0.000 0.716 8 K HN -0.028 nan 8.250 nan 0.000 0.450 9 S N -0.269 115.391 115.700 -0.066 0.000 2.343 9 S HA -0.157 4.313 4.470 0.000 0.000 0.219 9 S C 1.977 176.552 174.600 -0.043 0.000 1.033 9 S CA 1.419 59.592 58.200 -0.044 0.000 1.014 9 S CB -0.401 62.780 63.200 -0.033 0.000 0.915 9 S HN 0.499 nan 8.310 nan 0.000 0.435 10 A N 0.755 123.541 122.820 -0.057 0.000 1.933 10 A HA -0.000 4.320 4.320 0.000 0.000 0.218 10 A C 2.349 179.905 177.584 -0.047 0.000 1.175 10 A CA 1.744 53.752 52.037 -0.048 0.000 0.628 10 A CB -1.060 17.903 19.000 -0.062 0.000 0.814 10 A HN 0.464 nan 8.150 nan 0.000 0.444 11 V N -0.188 119.641 119.914 -0.142 0.000 2.332 11 V HA -0.254 3.866 4.120 0.000 0.000 0.248 11 V C 2.756 178.841 176.094 -0.016 0.000 1.055 11 V CA 2.552 64.695 62.300 -0.261 0.000 1.038 11 V CB -1.254 30.268 31.823 -0.502 0.000 0.651 11 V HN 0.622 nan 8.190 nan 0.000 0.450 12 T N 0.244 114.788 114.554 -0.017 0.000 2.737 12 T HA -0.124 4.226 4.350 0.000 0.000 0.265 12 T C 2.107 176.877 174.700 0.116 0.000 1.038 12 T CA 1.536 63.674 62.100 0.062 0.000 1.144 12 T CB -0.496 68.382 68.868 0.016 0.000 0.866 12 T HN 0.568 nan 8.240 nan 0.000 0.434 13 A N 1.169 124.026 122.820 0.063 0.000 1.892 13 A HA -0.100 4.220 4.320 0.000 0.000 0.218 13 A C 2.255 179.882 177.584 0.071 0.000 1.188 13 A CA 1.536 53.608 52.037 0.057 0.000 0.631 13 A CB -0.897 18.117 19.000 0.024 0.000 0.822 13 A HN 0.390 nan 8.150 nan 0.000 0.447 14 L N -1.651 119.617 121.223 0.075 0.000 2.072 14 L HA -0.056 4.284 4.340 0.000 0.000 0.205 14 L C 2.267 179.207 176.870 0.118 0.000 1.079 14 L CA 1.484 56.308 54.840 -0.027 0.000 0.752 14 L CB -0.526 41.490 42.059 -0.072 0.000 0.906 14 L HN 0.694 nan 8.230 nan 0.000 0.436 15 W N 0.117 121.471 121.300 0.090 0.000 2.421 15 W HA -0.139 4.521 4.660 -0.000 0.000 0.270 15 W C 1.825 178.402 176.519 0.098 0.000 1.233 15 W CA 1.013 58.434 57.345 0.127 0.000 1.226 15 W CB -0.154 29.400 29.460 0.156 0.000 1.121 15 W HN 0.368 nan 8.180 nan 0.000 0.579 16 G N 0.644 109.557 108.800 0.188 0.000 2.443 16 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 16 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 16 G C 1.424 176.346 174.900 0.038 0.000 1.131 16 G CA 0.598 45.754 45.100 0.092 0.000 0.775 16 G HN 0.254 nan 8.290 nan 0.000 0.547 17 K N -0.036 120.419 120.400 0.091 0.000 2.404 17 K HA 0.237 4.557 4.320 0.000 0.000 0.194 17 K C 0.038 176.701 176.600 0.106 0.000 1.023 17 K CA -0.322 56.056 56.287 0.151 0.000 1.094 17 K CB 0.989 33.698 32.500 0.348 0.000 0.841 17 K HN 0.117 nan 8.250 nan 0.000 0.523 18 V N 2.863 122.735 119.914 -0.070 0.000 2.555 18 V HA -0.012 4.108 4.120 0.000 0.000 0.286 18 V C 0.389 176.273 176.094 -0.349 0.000 1.044 18 V CA -0.817 61.300 62.300 -0.306 0.000 1.026 18 V CB 0.862 32.189 31.823 -0.826 0.000 0.981 18 V HN 0.288 nan 8.190 nan 0.000 0.480 19 N N 4.173 122.682 118.700 -0.318 0.000 2.405 19 N HA 0.057 4.797 4.740 0.000 0.000 0.260 19 N C 0.774 176.143 175.510 -0.234 0.000 1.152 19 N CA 0.082 52.995 53.050 -0.229 0.000 0.948 19 N CB 1.661 40.041 38.487 -0.178 0.000 1.111 19 N HN 0.428 nan 8.380 nan 0.000 0.485 20 V N 2.895 122.699 119.914 -0.183 0.000 2.759 20 V HA -0.138 3.982 4.120 0.000 0.000 0.256 20 V C 1.280 177.332 176.094 -0.070 0.000 1.080 20 V CA 1.418 63.643 62.300 -0.125 0.000 1.101 20 V CB -0.226 31.555 31.823 -0.070 0.000 0.698 20 V HN 0.636 nan 8.190 nan 0.000 0.477 21 D N -0.702 119.658 120.400 -0.067 0.000 2.354 21 D HA 0.010 4.650 4.640 0.000 0.000 0.209 21 D C 1.703 177.980 176.300 -0.037 0.000 1.015 21 D CA 0.546 54.523 54.000 -0.039 0.000 0.867 21 D CB 0.578 41.359 40.800 -0.032 0.000 0.933 21 D HN 0.601 nan 8.370 nan 0.000 0.520 22 E N -0.371 119.791 120.200 -0.063 0.000 2.441 22 E HA 0.038 4.388 4.350 0.000 0.000 0.207 22 E C 2.113 178.675 176.600 -0.063 0.000 0.803 22 E CA 0.008 56.380 56.400 -0.046 0.000 1.240 22 E CB 0.618 30.301 29.700 -0.029 0.000 1.233 22 E HN -0.099 nan 8.360 nan 0.000 0.590 23 V N 1.820 121.644 119.914 -0.151 0.000 2.252 23 V HA -0.256 3.864 4.120 0.000 0.000 0.249 23 V C 2.422 178.467 176.094 -0.080 0.000 1.056 23 V CA 2.389 64.572 62.300 -0.194 0.000 1.022 23 V CB -1.155 30.461 31.823 -0.344 0.000 0.641 23 V HN 0.437 nan 8.190 nan 0.000 0.445 24 G N 0.122 108.901 108.800 -0.035 0.000 2.529 24 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 24 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 24 G C 1.651 176.579 174.900 0.047 0.000 1.177 24 G CA 1.168 46.294 45.100 0.044 0.000 0.773 24 G HN 0.622 nan 8.290 nan 0.000 0.573 25 G N 0.307 109.127 108.800 0.033 0.000 2.442 25 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 25 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 25 G C 1.655 176.572 174.900 0.028 0.000 1.141 25 G CA 1.214 46.338 45.100 0.041 0.000 0.763 25 G HN 0.541 nan 8.290 nan 0.000 0.554 26 E N 0.251 120.463 120.200 0.020 0.000 2.106 26 E HA 0.036 4.386 4.350 0.000 0.000 0.192 26 E C 2.925 179.533 176.600 0.014 0.000 0.984 26 E CA 0.674 57.090 56.400 0.026 0.000 0.806 26 E CB -0.128 29.611 29.700 0.064 0.000 0.750 26 E HN 0.416 nan 8.360 nan 0.000 0.458 27 A N 1.152 123.979 122.820 0.012 0.000 1.841 27 A HA -0.171 4.149 4.320 0.000 0.000 0.214 27 A C 2.158 179.765 177.584 0.039 0.000 1.195 27 A CA 1.108 53.155 52.037 0.017 0.000 0.611 27 A CB -0.703 18.302 19.000 0.009 0.000 0.835 27 A HN 0.251 nan 8.150 nan 0.000 0.443 28 L N 0.304 121.560 121.223 0.056 0.000 2.042 28 L HA -0.074 4.266 4.340 0.000 0.000 0.210 28 L C 2.370 179.222 176.870 -0.030 0.000 1.076 28 L CA 2.453 57.316 54.840 0.039 0.000 0.749 28 L CB -1.076 41.023 42.059 0.067 0.000 0.893 28 L HN 0.320 nan 8.230 nan 0.000 0.432 29 G N -1.075 107.711 108.800 -0.022 0.000 2.418 29 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 29 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 29 G C 1.793 176.662 174.900 -0.050 0.000 1.158 29 G CA 0.732 45.807 45.100 -0.042 0.000 0.771 29 G HN 0.390 nan 8.290 nan 0.000 0.545 30 R N -0.745 119.733 120.500 -0.038 0.000 2.148 30 R HA 0.103 4.443 4.340 0.000 0.000 0.223 30 R C 2.419 178.682 176.300 -0.063 0.000 1.088 30 R CA 0.615 56.678 56.100 -0.062 0.000 0.985 30 R CB -0.331 29.935 30.300 -0.057 0.000 0.880 30 R HN 0.368 nan 8.270 nan 0.000 0.451 31 L N 0.981 122.205 121.223 0.003 0.000 2.017 31 L HA -0.153 4.187 4.340 0.000 0.000 0.208 31 L C 1.801 178.663 176.870 -0.014 0.000 1.073 31 L CA 1.745 56.633 54.840 0.080 0.000 0.745 31 L CB -0.301 41.819 42.059 0.100 0.000 0.894 31 L HN 0.132 nan 8.230 nan 0.000 0.432 32 L N -1.649 119.536 121.223 -0.065 0.000 2.191 32 L HA -0.167 4.173 4.340 0.000 0.000 0.212 32 L C 2.292 179.094 176.870 -0.113 0.000 1.103 32 L CA 0.725 55.511 54.840 -0.089 0.000 0.769 32 L CB -0.575 41.418 42.059 -0.109 0.000 0.908 32 L HN 0.169 nan 8.230 nan 0.000 0.438 33 V N -1.254 118.585 119.914 -0.126 0.000 2.599 33 V HA -0.115 4.005 4.120 0.000 0.000 0.245 33 V C 2.249 178.208 176.094 -0.224 0.000 1.046 33 V CA 0.872 63.088 62.300 -0.140 0.000 1.065 33 V CB 0.478 32.232 31.823 -0.114 0.000 0.703 33 V HN 0.153 nan 8.190 nan 0.000 0.464 34 V N -1.415 118.292 119.914 -0.345 0.000 2.488 34 V HA -0.070 4.050 4.120 0.000 0.000 0.246 34 V C 0.707 176.284 176.094 -0.862 0.000 1.046 34 V CA 1.199 63.124 62.300 -0.625 0.000 1.053 34 V CB -0.496 30.800 31.823 -0.877 0.000 0.679 34 V HN 0.595 nan 8.190 nan 0.000 0.458 35 Y N 0.678 120.752 120.300 -0.378 0.000 2.837 35 Y HA 0.374 4.924 4.550 0.000 0.000 0.356 35 Y C -1.420 173.970 175.900 -0.851 0.000 1.035 35 Y CA -3.152 54.422 58.100 -0.876 0.000 1.165 35 Y CB 0.283 38.117 38.460 -1.043 0.000 1.147 35 Y HN 0.107 nan 8.280 nan 0.000 0.628 36 P HA -0.250 nan 4.420 nan 0.000 0.217 36 P C 1.269 178.556 177.300 -0.021 0.000 1.151 36 P CA 2.119 65.147 63.100 -0.120 0.000 0.849 36 P CB -0.013 31.692 31.700 0.008 0.000 0.787 37 W N 1.463 122.842 121.300 0.132 0.000 2.387 37 W HA -0.122 4.537 4.660 -0.000 0.000 0.272 37 W C 1.755 178.374 176.519 0.167 0.000 1.224 37 W CA 1.800 59.211 57.345 0.111 0.000 1.210 37 W CB -2.580 26.936 29.460 0.093 0.000 1.125 37 W HN 0.005 nan 8.180 nan 0.000 0.572 38 T N -1.670 112.824 114.554 -0.100 0.000 3.051 38 T HA -0.142 4.208 4.350 0.000 0.000 0.269 38 T C 1.544 176.479 174.700 0.391 0.000 1.127 38 T CA 1.436 63.681 62.100 0.242 0.000 1.107 38 T CB -0.491 68.425 68.868 0.081 0.000 0.898 38 T HN 0.490 nan 8.240 nan 0.000 0.517 39 Q N 0.382 120.314 119.800 0.221 0.000 2.291 39 Q HA 0.040 4.380 4.340 0.000 0.000 0.205 39 Q C 2.410 178.533 176.000 0.206 0.000 0.970 39 Q CA 0.688 56.635 55.803 0.241 0.000 0.876 39 Q CB -0.202 28.605 28.738 0.115 0.000 0.935 39 Q HN 0.562 nan 8.270 nan 0.000 0.455 40 R N -0.064 120.495 120.500 0.098 0.000 2.193 40 R HA -0.126 4.214 4.340 0.000 0.000 0.229 40 R C 0.740 176.881 176.300 -0.265 0.000 1.110 40 R CA 1.020 57.053 56.100 -0.111 0.000 0.988 40 R CB 0.048 30.205 30.300 -0.239 0.000 0.871 40 R HN 0.195 nan 8.270 nan 0.000 0.458 41 F N -1.245 118.609 119.950 -0.161 0.000 2.732 41 F HA 0.166 4.693 4.527 0.000 0.000 0.303 41 F C 0.030 175.258 175.800 -0.953 0.000 1.110 41 F CA 0.074 57.763 58.000 -0.518 0.000 1.355 41 F CB 0.570 39.162 39.000 -0.680 0.000 1.081 41 F HN -0.079 nan 8.300 nan 0.000 0.565 42 F N -0.765 119.125 119.950 -0.100 0.000 2.790 42 F HA 0.201 4.728 4.527 -0.000 0.000 0.371 42 F C 1.499 177.231 175.800 -0.113 0.000 1.293 42 F CA -0.657 57.141 58.000 -0.337 0.000 1.205 42 F CB -0.273 38.386 39.000 -0.569 0.000 1.047 42 F HN -0.062 nan 8.300 nan 0.000 0.510 43 E N 0.781 121.012 120.200 0.051 0.000 2.204 43 E HA -0.179 4.171 4.350 0.000 0.000 0.195 43 E C 1.989 178.678 176.600 0.149 0.000 0.990 43 E CA 1.573 58.026 56.400 0.089 0.000 0.821 43 E CB 0.237 29.959 29.700 0.036 0.000 0.750 43 E HN 0.386 nan 8.360 nan 0.000 0.477 44 S N -0.705 115.107 115.700 0.186 0.000 2.607 44 S HA -0.014 4.456 4.470 0.000 0.000 0.224 44 S C 1.185 176.036 174.600 0.418 0.000 0.969 44 S CA -0.086 58.264 58.200 0.249 0.000 0.927 44 S CB -0.194 63.141 63.200 0.225 0.000 0.772 44 S HN 0.167 nan 8.310 nan 0.000 0.533 45 F N 2.378 122.392 119.950 0.108 0.000 2.698 45 F HA 0.446 4.973 4.527 -0.000 0.000 0.295 45 F C 1.826 177.663 175.800 0.062 0.000 1.124 45 F CA -0.214 57.844 58.000 0.097 0.000 1.426 45 F CB -0.200 38.880 39.000 0.133 0.000 1.120 45 F HN 0.516 nan 8.300 nan 0.000 0.583 46 G N -0.045 108.890 108.800 0.226 0.000 2.416 46 G HA2 -0.194 3.766 3.960 0.000 0.000 0.203 46 G HA3 -0.194 3.766 3.960 0.000 0.000 0.203 46 G C -1.076 173.891 174.900 0.111 0.000 1.227 46 G CA -0.582 44.594 45.100 0.126 0.000 1.041 46 G HN 0.089 nan 8.290 nan 0.000 0.546 47 D N 0.563 121.007 120.400 0.074 0.000 2.434 47 D HA 0.428 5.068 4.640 0.000 0.000 0.252 47 D C 1.154 177.490 176.300 0.060 0.000 1.185 47 D CA 0.429 54.463 54.000 0.057 0.000 0.886 47 D CB 0.205 41.028 40.800 0.037 0.000 1.148 47 D HN 0.533 nan 8.370 nan 0.000 0.483 48 L N 2.880 124.136 121.223 0.055 0.000 3.439 48 L HA 0.077 4.417 4.340 0.000 0.000 0.313 48 L C 1.710 178.596 176.870 0.027 0.000 1.292 48 L CA -0.170 54.695 54.840 0.043 0.000 1.020 48 L CB 0.222 42.315 42.059 0.056 0.000 1.424 48 L HN 0.363 nan 8.230 nan 0.000 0.612 49 S N -1.291 114.424 115.700 0.025 0.000 2.402 49 S HA -0.038 4.432 4.470 0.000 0.000 0.229 49 S C 1.067 175.671 174.600 0.008 0.000 1.021 49 S CA 0.966 59.177 58.200 0.018 0.000 0.974 49 S CB -0.454 62.757 63.200 0.018 0.000 0.800 49 S HN 0.506 nan 8.310 nan 0.000 0.484 50 T N -2.851 111.705 114.554 0.003 0.000 2.916 50 T HA 0.591 4.941 4.350 0.000 0.000 0.292 50 T C -2.770 171.923 174.700 -0.012 0.000 1.064 50 T CA -1.947 60.150 62.100 -0.005 0.000 1.011 50 T CB 1.578 70.444 68.868 -0.004 0.000 1.152 50 T HN -0.232 nan 8.240 nan 0.000 0.510 51 P HA -0.022 nan 4.420 nan 0.000 0.218 51 P C 0.989 178.276 177.300 -0.021 0.000 1.149 51 P CA 0.880 63.962 63.100 -0.029 0.000 0.817 51 P CB 0.064 31.742 31.700 -0.037 0.000 0.785 52 D N -0.778 119.612 120.400 -0.015 0.000 2.144 52 D HA -0.090 4.550 4.640 0.000 0.000 0.200 52 D C 1.935 178.232 176.300 -0.006 0.000 0.978 52 D CA 1.335 55.328 54.000 -0.011 0.000 0.833 52 D CB -0.369 40.425 40.800 -0.010 0.000 0.961 52 D HN 0.079 nan 8.370 nan 0.000 0.470 53 A N 0.889 123.708 122.820 -0.002 0.000 1.898 53 A HA -0.107 4.214 4.320 0.000 0.000 0.216 53 A C 2.563 180.153 177.584 0.009 0.000 1.181 53 A CA 1.014 53.055 52.037 0.006 0.000 0.620 53 A CB -0.708 18.299 19.000 0.012 0.000 0.819 53 A HN 0.106 nan 8.150 nan 0.000 0.442 54 V N 0.193 120.108 119.914 0.002 0.000 2.220 54 V HA -0.308 3.812 4.120 0.000 0.000 0.246 54 V C 2.654 178.746 176.094 -0.003 0.000 1.049 54 V CA 2.140 64.439 62.300 -0.002 0.000 1.003 54 V CB -0.758 31.052 31.823 -0.023 0.000 0.634 54 V HN 0.507 nan 8.190 nan 0.000 0.444 55 M N 0.647 120.241 119.600 -0.010 0.000 2.279 55 M HA -0.052 4.428 4.480 0.000 0.000 0.264 55 M C 2.030 178.330 176.300 -0.001 0.000 1.062 55 M CA 1.866 57.161 55.300 -0.007 0.000 1.099 55 M CB -1.680 30.913 32.600 -0.011 0.000 1.394 55 M HN 0.471 nan 8.290 nan 0.000 0.426 56 G N -0.212 108.587 108.800 -0.000 0.000 3.088 56 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 56 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 56 G C 0.587 175.488 174.900 0.003 0.000 1.159 56 G CA -0.308 44.792 45.100 -0.000 0.000 0.760 56 G HN 0.405 nan 8.290 nan 0.000 0.550 57 N N 1.325 120.032 118.700 0.011 0.000 2.438 57 N HA 0.092 4.832 4.740 0.000 0.000 0.267 57 N C -1.525 173.985 175.510 -0.001 0.000 1.222 57 N CA -1.231 51.829 53.050 0.015 0.000 0.930 57 N CB 1.921 40.436 38.487 0.046 0.000 1.083 57 N HN -0.101 nan 8.380 nan 0.000 0.476 58 P HA -0.147 nan 4.420 nan 0.000 0.216 58 P C 1.041 178.292 177.300 -0.083 0.000 1.153 58 P CA 1.363 64.438 63.100 -0.042 0.000 0.858 58 P CB 0.365 32.037 31.700 -0.046 0.000 0.789 59 K N -0.594 119.704 120.400 -0.169 0.000 2.097 59 K HA -0.032 4.288 4.320 0.000 0.000 0.205 59 K C 2.043 178.518 176.600 -0.208 0.000 1.050 59 K CA 0.962 56.993 56.287 -0.427 0.000 0.938 59 K CB -1.315 30.618 32.500 -0.945 0.000 0.718 59 K HN 0.119 nan 8.250 nan 0.000 0.442 60 V N 1.915 121.853 119.914 0.041 0.000 2.358 60 V HA -0.226 3.894 4.120 0.000 0.000 0.246 60 V C 2.250 178.420 176.094 0.126 0.000 1.047 60 V CA 1.677 64.086 62.300 0.182 0.000 1.035 60 V CB -0.360 31.523 31.823 0.100 0.000 0.658 60 V HN 0.326 nan 8.190 nan 0.000 0.452 61 K N 0.462 120.896 120.400 0.056 0.000 2.025 61 K HA -0.093 4.228 4.320 0.000 0.000 0.207 61 K C 2.360 178.992 176.600 0.053 0.000 1.049 61 K CA 1.477 57.789 56.287 0.042 0.000 0.933 61 K CB -0.494 32.015 32.500 0.014 0.000 0.714 61 K HN 0.437 nan 8.250 nan 0.000 0.438 62 A N 1.148 123.989 122.820 0.035 0.000 1.908 62 A HA -0.247 4.073 4.320 0.000 0.000 0.218 62 A C 2.013 179.659 177.584 0.103 0.000 1.181 62 A CA 1.988 54.048 52.037 0.038 0.000 0.627 62 A CB -0.805 18.190 19.000 -0.010 0.000 0.818 62 A HN 0.400 nan 8.150 nan 0.000 0.445 63 H N -0.648 118.469 119.070 0.078 0.000 2.395 63 H HA 0.061 4.617 4.556 0.000 0.000 0.299 63 H C 2.124 177.565 175.328 0.189 0.000 1.070 63 H CA 1.519 57.685 56.048 0.197 0.000 1.356 63 H CB -0.447 29.573 29.762 0.431 0.000 1.401 63 H HN 0.357 nan 8.280 nan 0.000 0.524 64 G N 0.273 109.172 108.800 0.164 0.000 2.448 64 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 64 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 64 G C 1.671 176.608 174.900 0.062 0.000 1.127 64 G CA 0.726 45.889 45.100 0.104 0.000 0.766 64 G HN 0.421 nan 8.290 nan 0.000 0.552 65 K N 0.491 120.917 120.400 0.043 0.000 2.057 65 K HA -0.032 4.288 4.320 0.000 0.000 0.206 65 K C 2.442 179.067 176.600 0.041 0.000 1.050 65 K CA 1.111 57.421 56.287 0.039 0.000 0.935 65 K CB -0.137 32.379 32.500 0.027 0.000 0.715 65 K HN 0.201 nan 8.250 nan 0.000 0.439 66 K N 0.198 120.591 120.400 -0.011 0.000 2.026 66 K HA -0.115 4.205 4.320 0.000 0.000 0.208 66 K C 2.025 178.634 176.600 0.016 0.000 1.048 66 K CA 1.500 57.771 56.287 -0.026 0.000 0.929 66 K CB -0.116 32.316 32.500 -0.112 0.000 0.713 66 K HN -0.023 nan 8.250 nan 0.000 0.439 67 V N 2.197 122.111 119.914 0.000 0.000 2.287 67 V HA -0.251 3.869 4.120 0.000 0.000 0.248 67 V C 2.223 178.528 176.094 0.352 0.000 1.053 67 V CA 1.435 63.828 62.300 0.155 0.000 1.027 67 V CB -0.463 31.482 31.823 0.204 0.000 0.646 67 V HN 0.389 nan 8.190 nan 0.000 0.447 68 L N 0.884 122.296 121.223 0.314 0.000 2.127 68 L HA -0.122 4.218 4.340 0.000 0.000 0.211 68 L C 2.332 179.461 176.870 0.431 0.000 1.089 68 L CA 2.397 57.482 54.840 0.408 0.000 0.757 68 L CB -1.501 40.682 42.059 0.206 0.000 0.899 68 L HN 0.435 nan 8.230 nan 0.000 0.434 69 G N -0.971 107.984 108.800 0.259 0.000 2.402 69 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 69 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 69 G C 1.683 176.684 174.900 0.169 0.000 1.162 69 G CA 0.733 45.952 45.100 0.198 0.000 0.777 69 G HN 0.549 nan 8.290 nan 0.000 0.539 70 A N 0.258 123.160 122.820 0.137 0.000 1.972 70 A HA 0.138 4.458 4.320 0.000 0.000 0.219 70 A C 2.126 179.756 177.584 0.077 0.000 1.169 70 A CA 1.167 53.219 52.037 0.025 0.000 0.635 70 A CB -0.485 18.546 19.000 0.052 0.000 0.810 70 A HN 0.285 nan 8.150 nan 0.000 0.446 71 F N 0.643 120.730 119.950 0.228 0.000 2.146 71 F HA -0.107 4.420 4.527 0.000 0.000 0.298 71 F C 2.781 178.584 175.800 0.006 0.000 1.096 71 F CA 1.641 59.742 58.000 0.169 0.000 1.275 71 F CB -0.385 38.705 39.000 0.151 0.000 1.008 71 F HN 0.137 nan 8.300 nan 0.000 0.480 72 S N -0.426 115.472 115.700 0.331 0.000 2.399 72 S HA -0.217 4.253 4.470 0.000 0.000 0.231 72 S C 1.544 176.176 174.600 0.053 0.000 1.022 72 S CA 1.546 59.893 58.200 0.245 0.000 0.983 72 S CB -0.431 63.031 63.200 0.437 0.000 0.803 72 S HN 0.357 nan 8.310 nan 0.000 0.480 73 D N 1.033 121.449 120.400 0.027 0.000 2.084 73 D HA -0.016 4.624 4.640 0.000 0.000 0.194 73 D C 2.201 178.455 176.300 -0.077 0.000 0.990 73 D CA 1.299 55.266 54.000 -0.056 0.000 0.826 73 D CB -0.607 40.092 40.800 -0.169 0.000 0.971 73 D HN 0.378 nan 8.370 nan 0.000 0.453 74 G N 0.309 109.068 108.800 -0.068 0.000 2.469 74 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 74 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 74 G C 1.621 176.508 174.900 -0.021 0.000 1.150 74 G CA 0.564 45.698 45.100 0.057 0.000 0.763 74 G HN 0.266 nan 8.290 nan 0.000 0.561 75 L N 0.483 121.636 121.223 -0.116 0.000 2.131 75 L HA -0.024 4.316 4.340 0.000 0.000 0.210 75 L C 3.145 179.900 176.870 -0.192 0.000 1.092 75 L CA 0.963 55.681 54.840 -0.204 0.000 0.759 75 L CB -0.204 41.632 42.059 -0.372 0.000 0.903 75 L HN 0.315 nan 8.230 nan 0.000 0.435 76 A N -2.202 120.467 122.820 -0.252 0.000 2.238 76 A HA -0.030 4.290 4.320 0.000 0.000 0.208 76 A C 0.693 177.880 177.584 -0.662 0.000 1.177 76 A CA 0.486 52.271 52.037 -0.419 0.000 0.804 76 A CB -0.288 18.423 19.000 -0.483 0.000 0.823 76 A HN 0.445 nan 8.150 nan 0.000 0.482 77 H N -0.769 118.258 119.070 -0.071 0.000 2.901 77 H HA 0.231 4.787 4.556 0.000 0.000 0.227 77 H C 0.681 175.974 175.328 -0.057 0.000 1.390 77 H CA -0.414 55.592 56.048 -0.069 0.000 1.120 77 H CB -0.257 29.448 29.762 -0.094 0.000 2.131 77 H HN 0.288 nan 8.280 nan 0.000 0.549 78 L N -0.369 120.857 121.223 0.005 0.000 2.349 78 L HA -0.159 4.181 4.340 0.000 0.000 0.220 78 L C 0.795 177.663 176.870 -0.004 0.000 1.130 78 L CA 1.479 56.310 54.840 -0.015 0.000 0.791 78 L CB -0.017 42.006 42.059 -0.060 0.000 0.918 78 L HN 0.130 nan 8.230 nan 0.000 0.444 79 D N -1.108 119.303 120.400 0.017 0.000 2.339 79 D HA -0.038 4.602 4.640 0.000 0.000 0.217 79 D C 0.690 176.993 176.300 0.006 0.000 1.050 79 D CA 0.338 54.346 54.000 0.013 0.000 0.856 79 D CB 0.154 40.965 40.800 0.017 0.000 0.922 79 D HN 0.102 nan 8.370 nan 0.000 0.518 80 N N 0.025 118.730 118.700 0.009 0.000 2.604 80 N HA 0.105 4.845 4.740 0.000 0.000 0.284 80 N C 0.493 175.989 175.510 -0.024 0.000 1.716 80 N CA 0.005 53.038 53.050 -0.029 0.000 0.859 80 N CB -0.027 38.420 38.487 -0.066 0.000 1.403 80 N HN -0.068 nan 8.380 nan 0.000 0.501 81 L N -0.018 121.219 121.223 0.023 0.000 2.127 81 L HA -0.139 4.201 4.340 0.000 0.000 0.211 81 L C 2.056 178.992 176.870 0.110 0.000 1.089 81 L CA 1.126 56.036 54.840 0.116 0.000 0.757 81 L CB -0.137 41.990 42.059 0.115 0.000 0.899 81 L HN 0.304 nan 8.230 nan 0.000 0.434 82 K N -0.009 120.374 120.400 -0.028 0.000 2.026 82 K HA -0.133 4.187 4.320 0.000 0.000 0.208 82 K C 2.160 178.670 176.600 -0.150 0.000 1.048 82 K CA 1.415 57.619 56.287 -0.138 0.000 0.929 82 K CB -0.476 31.858 32.500 -0.276 0.000 0.713 82 K HN 0.392 nan 8.250 nan 0.000 0.439 83 G N 0.375 109.085 108.800 -0.150 0.000 2.433 83 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 83 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 83 G C 1.477 176.271 174.900 -0.176 0.000 1.186 83 G CA 1.367 46.369 45.100 -0.163 0.000 0.779 83 G HN 0.223 nan 8.290 nan 0.000 0.543 84 T N 1.030 115.461 114.554 -0.206 0.000 2.685 84 T HA -0.163 4.187 4.350 0.000 0.000 0.268 84 T C 1.800 176.222 174.700 -0.464 0.000 1.034 84 T CA 1.396 63.283 62.100 -0.355 0.000 1.149 84 T CB -0.329 68.294 68.868 -0.409 0.000 0.860 84 T HN 0.259 nan 8.240 nan 0.000 0.449 85 F N 0.614 120.462 119.950 -0.170 0.000 2.765 85 F HA 0.481 5.008 4.527 0.000 0.000 0.302 85 F C 2.116 177.816 175.800 -0.167 0.000 1.111 85 F CA -0.347 57.540 58.000 -0.189 0.000 1.359 85 F CB -0.540 38.311 39.000 -0.248 0.000 1.097 85 F HN 0.081 nan 8.300 nan 0.000 0.577 86 A N 0.095 122.892 122.820 -0.039 0.000 1.915 86 A HA -0.275 4.045 4.320 0.000 0.000 0.220 86 A C 2.351 179.916 177.584 -0.031 0.000 1.198 86 A CA 2.751 54.753 52.037 -0.057 0.000 0.647 86 A CB -1.250 17.694 19.000 -0.093 0.000 0.825 86 A HN 0.318 nan 8.150 nan 0.000 0.456 87 T N 0.022 114.552 114.554 -0.039 0.000 2.701 87 T HA -0.058 4.292 4.350 0.000 0.000 0.263 87 T C 1.818 176.533 174.700 0.026 0.000 1.040 87 T CA 1.472 63.561 62.100 -0.018 0.000 1.147 87 T CB -0.375 68.473 68.868 -0.034 0.000 0.865 87 T HN 0.369 nan 8.240 nan 0.000 0.426 88 L N 0.888 122.141 121.223 0.050 0.000 2.131 88 L HA -0.102 4.238 4.340 0.000 0.000 0.210 88 L C 2.819 179.788 176.870 0.166 0.000 1.092 88 L CA 0.926 55.856 54.840 0.150 0.000 0.759 88 L CB -0.505 41.638 42.059 0.140 0.000 0.903 88 L HN 0.285 nan 8.230 nan 0.000 0.435 89 S N -0.462 115.255 115.700 0.029 0.000 2.368 89 S HA -0.229 4.241 4.470 0.000 0.000 0.225 89 S C 2.048 176.660 174.600 0.020 0.000 1.030 89 S CA 1.387 59.571 58.200 -0.027 0.000 0.999 89 S CB -0.157 63.019 63.200 -0.041 0.000 0.844 89 S HN 0.395 nan 8.310 nan 0.000 0.459 90 E N 0.589 120.798 120.200 0.015 0.000 2.077 90 E HA -0.133 4.217 4.350 0.000 0.000 0.193 90 E C 2.121 178.726 176.600 0.008 0.000 0.989 90 E CA 1.073 57.472 56.400 -0.002 0.000 0.800 90 E CB -0.444 29.252 29.700 -0.006 0.000 0.746 90 E HN 0.506 nan 8.360 nan 0.000 0.452 91 L N 0.551 121.796 121.223 0.036 0.000 2.017 91 L HA -0.163 4.177 4.340 0.000 0.000 0.208 91 L C 2.181 179.013 176.870 -0.064 0.000 1.073 91 L CA 2.007 56.834 54.840 -0.022 0.000 0.745 91 L CB -0.559 41.484 42.059 -0.027 0.000 0.894 91 L HN 0.149 nan 8.230 nan 0.000 0.432 92 H N -2.147 116.934 119.070 0.018 0.000 2.363 92 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 92 H C 2.222 177.649 175.328 0.164 0.000 1.074 92 H CA 1.832 57.941 56.048 0.102 0.000 1.354 92 H CB -0.458 29.412 29.762 0.180 0.000 1.397 92 H HN 0.391 nan 8.280 nan 0.000 0.516 93 C N 0.036 119.476 119.300 0.234 0.000 2.576 93 C HA -0.027 4.433 4.460 0.000 0.000 0.281 93 C C 2.184 177.240 174.990 0.111 0.000 1.292 93 C CA 0.550 59.669 59.018 0.168 0.000 1.697 93 C CB -0.137 27.441 27.740 -0.271 0.000 2.109 93 C HN 0.598 nan 8.230 nan 0.000 0.497 94 D N 0.490 120.887 120.400 -0.006 0.000 2.234 94 D HA -0.077 4.563 4.640 0.000 0.000 0.205 94 D C 2.016 178.186 176.300 -0.217 0.000 0.962 94 D CA 1.007 54.990 54.000 -0.028 0.000 0.855 94 D CB -0.189 40.603 40.800 -0.013 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 K N 0.314 120.584 120.400 -0.218 0.000 2.190 95 K HA 0.114 4.434 4.320 0.000 0.000 0.202 95 K C 1.958 178.356 176.600 -0.336 0.000 1.045 95 K CA 0.143 56.278 56.287 -0.253 0.000 0.976 95 K CB 0.249 32.671 32.500 -0.130 0.000 0.849 95 K HN -0.033 nan 8.250 nan 0.000 0.468 96 L N -0.124 120.971 121.223 -0.212 0.000 2.477 96 L HA 0.158 4.498 4.340 0.000 0.000 0.220 96 L C -0.176 176.778 176.870 0.141 0.000 1.106 96 L CA 0.260 55.066 54.840 -0.057 0.000 0.851 96 L CB -0.289 41.718 42.059 -0.087 0.000 0.994 96 L HN 0.391 nan 8.230 nan 0.000 0.462 97 H N -1.565 117.622 119.070 0.194 0.000 2.791 97 H HA -0.122 4.434 4.556 -0.000 0.000 0.302 97 H C -0.125 175.363 175.328 0.267 0.000 1.198 97 H CA -0.371 55.819 56.048 0.236 0.000 1.145 97 H CB -1.696 28.183 29.762 0.195 0.000 1.385 97 H HN 0.030 nan 8.280 nan 0.000 0.409 98 V N 1.492 121.554 119.914 0.247 0.000 2.415 98 V HA -0.033 4.087 4.120 0.000 0.000 0.267 98 V C 0.914 176.976 176.094 -0.053 0.000 1.042 98 V CA 0.158 62.447 62.300 -0.018 0.000 1.000 98 V CB 0.892 32.572 31.823 -0.239 0.000 1.015 98 V HN 0.383 nan 8.190 nan 0.000 0.478 99 D N 7.243 127.620 120.400 -0.038 0.000 2.533 99 D HA 0.019 4.659 4.640 0.000 0.000 0.236 99 D C -1.330 174.687 176.300 -0.472 0.000 1.137 99 D CA -0.713 53.180 54.000 -0.178 0.000 0.867 99 D CB 1.228 41.961 40.800 -0.110 0.000 1.170 99 D HN 0.294 nan 8.370 nan 0.000 0.474 100 P HA -0.231 nan 4.420 nan 0.000 0.218 100 P C 0.949 178.004 177.300 -0.409 0.000 1.152 100 P CA 1.152 63.968 63.100 -0.474 0.000 0.857 100 P CB 0.138 31.746 31.700 -0.154 0.000 0.787 101 E N -0.307 119.738 120.200 -0.259 0.000 2.171 101 E HA -0.217 4.133 4.350 0.000 0.000 0.197 101 E C 1.675 178.192 176.600 -0.138 0.000 0.997 101 E CA 1.488 57.802 56.400 -0.144 0.000 0.810 101 E CB -0.949 28.688 29.700 -0.105 0.000 0.738 101 E HN 0.225 nan 8.360 nan 0.000 0.467 102 N N -0.585 117.983 118.700 -0.220 0.000 2.331 102 N HA -0.104 4.636 4.740 0.000 0.000 0.180 102 N C 1.301 176.790 175.510 -0.036 0.000 1.019 102 N CA 0.821 53.797 53.050 -0.123 0.000 0.881 102 N CB -0.217 38.229 38.487 -0.068 0.000 0.972 102 N HN 0.231 nan 8.380 nan 0.000 0.435 103 F N 1.639 121.596 119.950 0.012 0.000 2.171 103 F HA 0.005 4.533 4.527 0.000 0.000 0.300 103 F C 2.509 178.316 175.800 0.012 0.000 1.090 103 F CA 0.525 58.520 58.000 -0.008 0.000 1.293 103 F CB -0.735 38.232 39.000 -0.054 0.000 1.013 103 F HN 0.008 nan 8.300 nan 0.000 0.486 104 R N 0.922 121.519 120.500 0.161 0.000 2.075 104 R HA -0.121 4.219 4.340 0.000 0.000 0.232 104 R C 2.131 178.467 176.300 0.060 0.000 1.126 104 R CA 1.200 57.360 56.100 0.100 0.000 0.963 104 R CB -0.535 29.798 30.300 0.055 0.000 0.858 104 R HN 0.322 nan 8.270 nan 0.000 0.435 105 L N 0.679 121.894 121.223 -0.013 0.000 2.056 105 L HA -0.191 4.149 4.340 0.000 0.000 0.207 105 L C 2.540 179.429 176.870 0.032 0.000 1.078 105 L CA 0.616 55.394 54.840 -0.103 0.000 0.749 105 L CB -0.503 41.285 42.059 -0.451 0.000 0.901 105 L HN 0.213 nan 8.230 nan 0.000 0.433 106 L N 0.408 121.686 121.223 0.091 0.000 2.131 106 L HA -0.073 4.267 4.340 0.000 0.000 0.210 106 L C 2.294 179.256 176.870 0.154 0.000 1.092 106 L CA 2.008 56.942 54.840 0.156 0.000 0.759 106 L CB -1.038 41.155 42.059 0.225 0.000 0.903 106 L HN 0.134 nan 8.230 nan 0.000 0.435 107 G N -0.853 108.051 108.800 0.173 0.000 2.402 107 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 107 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 107 G C 1.429 176.381 174.900 0.088 0.000 1.162 107 G CA 0.743 45.935 45.100 0.154 0.000 0.777 107 G HN 0.444 nan 8.290 nan 0.000 0.539 108 N N 0.229 118.987 118.700 0.096 0.000 2.270 108 N HA -0.052 4.688 4.740 0.000 0.000 0.181 108 N C 2.315 177.871 175.510 0.077 0.000 1.016 108 N CA 0.685 53.790 53.050 0.092 0.000 0.870 108 N CB -0.284 38.264 38.487 0.102 0.000 0.979 108 N HN 0.174 nan 8.380 nan 0.000 0.431 109 V N 1.443 121.413 119.914 0.094 0.000 2.343 109 V HA -0.174 3.946 4.120 0.000 0.000 0.247 109 V C 2.347 178.444 176.094 0.005 0.000 1.051 109 V CA 0.976 63.320 62.300 0.072 0.000 1.036 109 V CB -0.508 31.385 31.823 0.117 0.000 0.654 109 V HN 0.197 nan 8.190 nan 0.000 0.451 110 L N 0.163 121.374 121.223 -0.019 0.000 2.012 110 L HA -0.140 4.200 4.340 0.000 0.000 0.210 110 L C 2.395 179.195 176.870 -0.116 0.000 1.073 110 L CA 1.937 56.718 54.840 -0.099 0.000 0.748 110 L CB -0.688 41.233 42.059 -0.229 0.000 0.891 110 L HN 0.133 nan 8.230 nan 0.000 0.431 111 V N -1.051 118.822 119.914 -0.069 0.000 2.324 111 V HA -0.392 3.728 4.120 0.000 0.000 0.250 111 V C 2.683 178.673 176.094 -0.174 0.000 1.060 111 V CA 1.955 64.213 62.300 -0.071 0.000 1.042 111 V CB -0.890 30.994 31.823 0.101 0.000 0.650 111 V HN 0.668 nan 8.190 nan 0.000 0.450 112 C N -0.818 118.433 119.300 -0.081 0.000 2.432 112 C HA -0.109 4.351 4.460 0.000 0.000 0.277 112 C C 2.737 177.658 174.990 -0.115 0.000 1.249 112 C CA 0.962 59.928 59.018 -0.086 0.000 1.725 112 C CB -0.801 26.911 27.740 -0.047 0.000 2.028 112 C HN 0.456 nan 8.230 nan 0.000 0.477 113 V N 1.013 120.876 119.914 -0.086 0.000 2.287 113 V HA -0.248 3.872 4.120 0.000 0.000 0.248 113 V C 2.343 178.426 176.094 -0.018 0.000 1.053 113 V CA 1.909 64.207 62.300 -0.004 0.000 1.027 113 V CB -0.689 31.123 31.823 -0.018 0.000 0.646 113 V HN 0.555 nan 8.190 nan 0.000 0.447 114 L N 0.064 121.150 121.223 -0.228 0.000 2.042 114 L HA -0.203 4.137 4.340 0.000 0.000 0.210 114 L C 2.719 179.333 176.870 -0.427 0.000 1.076 114 L CA 1.714 56.361 54.840 -0.322 0.000 0.749 114 L CB -0.811 40.883 42.059 -0.608 0.000 0.893 114 L HN 0.387 nan 8.230 nan 0.000 0.432 115 A N -1.401 120.994 122.820 -0.707 0.000 1.972 115 A HA -0.262 4.058 4.320 0.000 0.000 0.219 115 A C 2.189 179.755 177.584 -0.029 0.000 1.169 115 A CA 1.462 53.248 52.037 -0.418 0.000 0.635 115 A CB -0.907 17.956 19.000 -0.227 0.000 0.810 115 A HN 0.514 nan 8.150 nan 0.000 0.446 116 H N -1.897 117.099 119.070 -0.124 0.000 2.389 116 H HA -0.128 4.428 4.556 0.000 0.000 0.299 116 H C 1.951 177.178 175.328 -0.169 0.000 1.081 116 H CA 1.459 57.442 56.048 -0.109 0.000 1.345 116 H CB 0.006 29.707 29.762 -0.102 0.000 1.393 116 H HN 0.674 nan 8.280 nan 0.000 0.520 117 H N -1.138 117.786 119.070 -0.243 0.000 2.384 117 H HA -0.069 4.487 4.556 0.000 0.000 0.300 117 H C 1.460 176.456 175.328 -0.554 0.000 1.057 117 H CA 1.013 56.766 56.048 -0.492 0.000 1.370 117 H CB 0.123 29.477 29.762 -0.681 0.000 1.417 117 H HN 0.351 nan 8.280 nan 0.000 0.527 118 F N 0.366 120.340 119.950 0.039 0.000 2.754 118 F HA 0.171 4.698 4.527 0.000 0.000 0.297 118 F C 1.970 177.813 175.800 0.071 0.000 1.122 118 F CA 0.491 58.530 58.000 0.064 0.000 1.400 118 F CB -0.013 39.068 39.000 0.134 0.000 1.117 118 F HN 0.219 nan 8.300 nan 0.000 0.587 119 G N 1.147 110.051 108.800 0.173 0.000 2.651 119 G HA2 -0.502 3.458 3.960 0.000 0.000 0.315 119 G HA3 -0.502 3.458 3.960 0.000 0.000 0.315 119 G C 1.316 176.336 174.900 0.199 0.000 1.258 119 G CA 0.834 46.018 45.100 0.140 0.000 1.002 119 G HN 0.329 nan 8.290 nan 0.000 0.551 120 K N 0.784 121.271 120.400 0.145 0.000 2.281 120 K HA -0.079 4.241 4.320 0.000 0.000 0.203 120 K C 2.370 179.064 176.600 0.158 0.000 1.046 120 K CA 1.967 58.334 56.287 0.134 0.000 0.938 120 K CB -0.201 32.353 32.500 0.089 0.000 0.737 120 K HN 0.596 nan 8.250 nan 0.000 0.458 121 E N -0.491 119.832 120.200 0.205 0.000 2.204 121 E HA -0.156 4.194 4.350 0.000 0.000 0.195 121 E C -0.102 176.625 176.600 0.211 0.000 0.990 121 E CA 0.427 56.947 56.400 0.202 0.000 0.821 121 E CB 0.026 29.894 29.700 0.280 0.000 0.750 121 E HN 0.189 nan 8.360 nan 0.000 0.477 122 F N 2.406 122.424 119.950 0.113 0.000 2.659 122 F HA 0.044 4.572 4.527 0.000 0.000 0.360 122 F C 0.324 176.166 175.800 0.069 0.000 1.218 122 F CA -0.208 57.840 58.000 0.080 0.000 1.317 122 F CB -0.594 38.477 39.000 0.118 0.000 1.697 122 F HN -0.189 nan 8.300 nan 0.000 0.637 123 T N 1.368 115.887 114.554 -0.058 0.000 2.855 123 T HA 0.087 4.437 4.350 0.000 0.000 0.314 123 T C -1.528 173.088 174.700 -0.140 0.000 1.077 123 T CA -1.250 60.814 62.100 -0.060 0.000 1.095 123 T CB 1.060 69.900 68.868 -0.047 0.000 0.987 123 T HN 0.177 nan 8.240 nan 0.000 0.546 124 P HA -0.028 nan 4.420 nan 0.000 0.216 124 P C -1.469 175.776 177.300 -0.092 0.000 1.153 124 P CA 1.226 64.293 63.100 -0.055 0.000 0.858 124 P CB -1.031 30.663 31.700 -0.010 0.000 0.789 125 P HA -0.107 nan 4.420 nan 0.000 0.216 125 P C 1.624 178.847 177.300 -0.129 0.000 1.153 125 P CA 1.049 64.100 63.100 -0.082 0.000 0.848 125 P CB -0.416 31.247 31.700 -0.061 0.000 0.787 126 V N -0.039 119.756 119.914 -0.199 0.000 2.343 126 V HA -0.275 3.845 4.120 0.000 0.000 0.247 126 V C 2.699 178.590 176.094 -0.338 0.000 1.051 126 V CA 1.976 64.118 62.300 -0.263 0.000 1.036 126 V CB -1.148 30.463 31.823 -0.354 0.000 0.654 126 V HN 0.211 nan 8.190 nan 0.000 0.451 127 Q N 0.019 119.498 119.800 -0.535 0.000 2.046 127 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 127 Q C 2.282 178.264 176.000 -0.031 0.000 0.975 127 Q CA 1.978 57.572 55.803 -0.348 0.000 0.836 127 Q CB -0.328 28.312 28.738 -0.162 0.000 0.896 127 Q HN 0.593 nan 8.270 nan 0.000 0.428 128 A N 0.975 123.763 122.820 -0.053 0.000 1.948 128 A HA -0.220 4.100 4.320 0.000 0.000 0.220 128 A C 2.284 179.859 177.584 -0.016 0.000 1.177 128 A CA 2.041 54.071 52.037 -0.011 0.000 0.636 128 A CB -1.042 17.944 19.000 -0.023 0.000 0.815 128 A HN 0.607 nan 8.150 nan 0.000 0.449 129 A N -2.016 120.768 122.820 -0.061 0.000 1.930 129 A HA -0.012 4.308 4.320 0.000 0.000 0.217 129 A C 2.060 179.560 177.584 -0.141 0.000 1.175 129 A CA 1.426 53.389 52.037 -0.122 0.000 0.627 129 A CB -0.682 18.198 19.000 -0.199 0.000 0.815 129 A HN 0.561 nan 8.150 nan 0.000 0.443 130 Y N 0.201 120.476 120.300 -0.041 0.000 2.373 130 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 130 Y C 2.665 178.588 175.900 0.039 0.000 1.129 130 Y CA 1.434 59.546 58.100 0.021 0.000 1.226 130 Y CB 0.056 38.593 38.460 0.128 0.000 1.000 130 Y HN 0.312 nan 8.280 nan 0.000 0.549 131 Q N 0.300 120.202 119.800 0.169 0.000 2.167 131 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 131 Q C 1.927 177.967 176.000 0.066 0.000 0.970 131 Q CA 1.143 57.020 55.803 0.123 0.000 0.855 131 Q CB -0.158 28.639 28.738 0.097 0.000 0.911 131 Q HN 0.498 nan 8.270 nan 0.000 0.438 132 K N -0.065 120.347 120.400 0.020 0.000 2.057 132 K HA -0.062 4.258 4.320 0.000 0.000 0.206 132 K C 2.178 178.751 176.600 -0.046 0.000 1.050 132 K CA 1.079 57.346 56.287 -0.033 0.000 0.935 132 K CB 0.009 32.466 32.500 -0.071 0.000 0.715 132 K HN -0.024 nan 8.250 nan 0.000 0.439 133 V N 1.470 121.362 119.914 -0.037 0.000 2.343 133 V HA -0.210 3.910 4.120 0.000 0.000 0.247 133 V C 2.354 178.483 176.094 0.058 0.000 1.051 133 V CA 1.884 64.171 62.300 -0.022 0.000 1.036 133 V CB -0.416 31.370 31.823 -0.062 0.000 0.654 133 V HN 0.257 nan 8.190 nan 0.000 0.451 134 V N -1.144 118.841 119.914 0.119 0.000 2.667 134 V HA 0.008 4.128 4.120 0.000 0.000 0.252 134 V C 2.378 178.522 176.094 0.083 0.000 1.065 134 V CA 1.645 64.042 62.300 0.161 0.000 1.083 134 V CB -0.966 30.961 31.823 0.173 0.000 0.692 134 V HN 0.356 nan 8.190 nan 0.000 0.468 135 A N 1.415 124.265 122.820 0.049 0.000 1.929 135 A HA 0.147 4.467 4.320 0.000 0.000 0.216 135 A C 2.356 179.932 177.584 -0.013 0.000 1.176 135 A CA 1.697 53.751 52.037 0.029 0.000 0.628 135 A CB -1.413 17.602 19.000 0.026 0.000 0.816 135 A HN 0.661 nan 8.150 nan 0.000 0.444 136 G N -0.244 108.531 108.800 -0.042 0.000 2.453 136 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 136 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 136 G C 1.541 176.355 174.900 -0.143 0.000 1.201 136 G CA 1.348 46.403 45.100 -0.076 0.000 0.784 136 G HN 0.292 nan 8.290 nan 0.000 0.545 137 V N 1.786 121.574 119.914 -0.209 0.000 2.282 137 V HA -0.211 3.909 4.120 0.000 0.000 0.249 137 V C 3.378 179.134 176.094 -0.563 0.000 1.057 137 V CA 2.298 64.241 62.300 -0.594 0.000 1.032 137 V CB -1.073 30.379 31.823 -0.619 0.000 0.645 137 V HN 0.512 nan 8.190 nan 0.000 0.447 138 A N 0.217 122.888 122.820 -0.249 0.000 1.865 138 A HA -0.273 4.047 4.320 0.000 0.000 0.217 138 A C 2.087 179.648 177.584 -0.038 0.000 1.191 138 A CA 2.227 54.206 52.037 -0.097 0.000 0.623 138 A CB -0.770 18.274 19.000 0.073 0.000 0.826 138 A HN 0.597 nan 8.150 nan 0.000 0.444 139 N N 0.119 118.811 118.700 -0.015 0.000 2.223 139 N HA -0.094 4.646 4.740 0.000 0.000 0.185 139 N C 1.851 177.369 175.510 0.014 0.000 1.016 139 N CA 1.405 54.488 53.050 0.056 0.000 0.863 139 N CB -0.438 38.084 38.487 0.059 0.000 0.983 139 N HN 0.502 nan 8.380 nan 0.000 0.429 140 A N 0.952 123.703 122.820 -0.116 0.000 1.897 140 A HA 0.010 4.330 4.320 0.000 0.000 0.215 140 A C 2.331 179.815 177.584 -0.166 0.000 1.181 140 A CA 0.689 52.651 52.037 -0.126 0.000 0.620 140 A CB -0.630 18.277 19.000 -0.155 0.000 0.821 140 A HN 0.195 nan 8.150 nan 0.000 0.443 141 L N -0.961 120.016 121.223 -0.410 0.000 2.275 141 L HA -0.110 4.230 4.340 0.000 0.000 0.215 141 L C 2.546 179.240 176.870 -0.294 0.000 1.119 141 L CA 0.856 55.344 54.840 -0.587 0.000 0.790 141 L CB -0.159 41.127 42.059 -1.290 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -2.399 120.461 122.820 0.067 0.000 2.308 142 A HA -0.074 4.246 4.320 0.000 0.000 0.217 142 A C 1.932 179.721 177.584 0.341 0.000 1.216 142 A CA -0.144 52.184 52.037 0.486 0.000 0.864 142 A CB -0.653 18.748 19.000 0.668 0.000 0.902 142 A HN 0.371 nan 8.150 nan 0.000 0.499 143 H N 1.144 120.238 119.070 0.041 0.000 2.466 143 H HA -0.090 4.466 4.556 0.000 0.000 0.297 143 H C 0.423 175.740 175.328 -0.018 0.000 1.113 143 H CA 1.271 57.265 56.048 -0.089 0.000 1.273 143 H CB 0.202 29.843 29.762 -0.201 0.000 1.371 143 H HN 0.160 nan 8.280 nan 0.000 0.528 144 K N 0.812 121.175 120.400 -0.061 0.000 2.668 144 K HA -0.072 4.248 4.320 0.000 0.000 0.204 144 K C -0.609 175.784 176.600 -0.346 0.000 1.016 144 K CA 0.240 56.402 56.287 -0.210 0.000 1.131 144 K CB -0.559 31.756 32.500 -0.308 0.000 0.891 144 K HN 0.415 nan 8.250 nan 0.000 0.499 145 Y N -0.663 119.726 120.300 0.149 0.000 2.501 145 Y HA 0.264 4.814 4.550 0.000 0.000 0.331 145 Y C -0.160 175.802 175.900 0.103 0.000 0.950 145 Y CA -0.910 57.263 58.100 0.121 0.000 1.120 145 Y CB 0.280 38.810 38.460 0.116 0.000 1.154 145 Y HN 0.072 nan 8.280 nan 0.000 0.630 146 H N 0.000 119.041 119.070 -0.048 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 55.979 56.048 -0.115 0.000 1.023 146 H CB 0.000 29.556 29.762 -0.344 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496