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 3ic0_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 0.000 176.142 176.094 0.080 0.000 1.182 1 V CA 0.000 62.322 62.300 0.037 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 H N 3.732 122.785 119.070 -0.027 0.000 2.872 2 H HA 0.631 5.187 4.556 0.000 0.000 0.273 2 H C -0.973 174.331 175.328 -0.040 0.000 1.205 2 H CA -0.600 55.430 56.048 -0.030 0.000 1.342 2 H CB 0.688 30.437 29.762 -0.021 0.000 1.469 2 H HN 0.648 nan 8.280 nan 0.000 0.487 3 L N 3.796 125.016 121.223 -0.004 0.000 2.360 3 L HA 0.202 4.542 4.340 0.000 0.000 0.271 3 L C 0.851 177.650 176.870 -0.119 0.000 1.057 3 L CA -0.619 54.141 54.840 -0.133 0.000 0.803 3 L CB 1.865 43.863 42.059 -0.101 0.000 1.207 3 L HN 0.557 nan 8.230 nan 0.000 0.445 4 T N 2.265 116.716 114.554 -0.172 0.000 2.904 4 T HA 0.144 4.495 4.350 0.000 0.000 0.290 4 T C -1.632 173.041 174.700 -0.046 0.000 1.018 4 T CA -1.107 60.934 62.100 -0.098 0.000 1.075 4 T CB 1.664 70.462 68.868 -0.117 0.000 0.986 4 T HN 0.403 nan 8.240 nan 0.000 0.523 5 P HA -0.110 nan 4.420 nan 0.000 0.216 5 P C 1.385 178.666 177.300 -0.032 0.000 1.153 5 P CA 0.927 64.018 63.100 -0.015 0.000 0.858 5 P CB 0.221 31.919 31.700 -0.003 0.000 0.789 6 E N -0.055 120.124 120.200 -0.035 0.000 2.051 6 E HA -0.234 4.117 4.350 0.000 0.000 0.192 6 E C 1.872 178.438 176.600 -0.056 0.000 0.991 6 E CA 1.200 57.576 56.400 -0.039 0.000 0.799 6 E CB -0.209 29.468 29.700 -0.038 0.000 0.748 6 E HN 0.282 nan 8.360 nan 0.000 0.449 7 E N 0.472 120.626 120.200 -0.076 0.000 2.038 7 E HA -0.233 4.117 4.350 0.000 0.000 0.195 7 E C 2.166 178.696 176.600 -0.116 0.000 1.000 7 E CA 1.205 57.542 56.400 -0.105 0.000 0.803 7 E CB -0.092 29.530 29.700 -0.130 0.000 0.750 7 E HN 0.101 nan 8.360 nan 0.000 0.448 8 K N 0.581 120.920 120.400 -0.102 0.000 2.074 8 K HA -0.168 4.152 4.320 0.000 0.000 0.209 8 K C 2.250 178.803 176.600 -0.078 0.000 1.048 8 K CA 1.679 57.905 56.287 -0.101 0.000 0.926 8 K CB 0.026 32.484 32.500 -0.070 0.000 0.713 8 K HN -0.057 nan 8.250 nan 0.000 0.444 9 S N 0.159 115.827 115.700 -0.053 0.000 2.368 9 S HA -0.096 4.374 4.470 0.000 0.000 0.224 9 S C 1.987 176.574 174.600 -0.022 0.000 1.029 9 S CA 1.045 59.227 58.200 -0.030 0.000 0.988 9 S CB -0.186 63.001 63.200 -0.021 0.000 0.838 9 S HN 0.519 nan 8.310 nan 0.000 0.462 10 A N 1.024 123.822 122.820 -0.036 0.000 1.930 10 A HA -0.003 4.317 4.320 0.000 0.000 0.217 10 A C 2.315 179.904 177.584 0.009 0.000 1.175 10 A CA 1.205 53.231 52.037 -0.018 0.000 0.627 10 A CB -0.778 18.200 19.000 -0.036 0.000 0.815 10 A HN 0.331 nan 8.150 nan 0.000 0.443 11 V N -0.304 119.570 119.914 -0.066 0.000 2.307 11 V HA -0.206 3.914 4.120 0.000 0.000 0.245 11 V C 2.764 178.895 176.094 0.061 0.000 1.045 11 V CA 2.497 64.719 62.300 -0.130 0.000 1.024 11 V CB -1.050 30.503 31.823 -0.450 0.000 0.651 11 V HN 0.611 nan 8.190 nan 0.000 0.449 12 T N 0.249 114.814 114.554 0.018 0.000 2.821 12 T HA -0.113 4.237 4.350 0.000 0.000 0.267 12 T C 2.021 176.808 174.700 0.144 0.000 1.046 12 T CA 1.407 63.561 62.100 0.090 0.000 1.139 12 T CB -0.378 68.508 68.868 0.030 0.000 0.871 12 T HN 0.552 nan 8.240 nan 0.000 0.454 13 A N 1.290 124.165 122.820 0.091 0.000 1.877 13 A HA -0.000 4.320 4.320 0.000 0.000 0.216 13 A C 2.260 179.895 177.584 0.085 0.000 1.186 13 A CA 1.327 53.409 52.037 0.076 0.000 0.620 13 A CB -0.887 18.137 19.000 0.039 0.000 0.822 13 A HN 0.420 nan 8.150 nan 0.000 0.443 14 L N -1.376 119.896 121.223 0.080 0.000 2.056 14 L HA -0.126 4.214 4.340 0.000 0.000 0.207 14 L C 2.360 179.281 176.870 0.085 0.000 1.078 14 L CA 1.705 56.513 54.840 -0.054 0.000 0.749 14 L CB -0.381 41.614 42.059 -0.106 0.000 0.901 14 L HN 0.693 nan 8.230 nan 0.000 0.433 15 W N 0.332 121.684 121.300 0.086 0.000 2.374 15 W HA -0.153 4.507 4.660 0.000 0.000 0.288 15 W C 1.911 178.497 176.519 0.112 0.000 1.218 15 W CA 1.270 58.696 57.345 0.134 0.000 1.245 15 W CB -0.319 29.247 29.460 0.177 0.000 1.126 15 W HN 0.390 nan 8.180 nan 0.000 0.545 16 G N 0.533 109.469 108.800 0.227 0.000 2.498 16 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 16 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 16 G C 1.434 176.370 174.900 0.060 0.000 1.119 16 G CA 0.580 45.754 45.100 0.123 0.000 0.766 16 G HN 0.267 nan 8.290 nan 0.000 0.552 17 K N -0.236 120.216 120.400 0.087 0.000 2.374 17 K HA 0.222 4.542 4.320 0.000 0.000 0.196 17 K C 0.114 176.800 176.600 0.144 0.000 1.023 17 K CA -0.311 56.064 56.287 0.148 0.000 1.103 17 K CB 1.087 33.761 32.500 0.291 0.000 0.848 17 K HN 0.104 nan 8.250 nan 0.000 0.528 18 V N 3.171 123.075 119.914 -0.017 0.000 2.521 18 V HA -0.030 4.090 4.120 0.000 0.000 0.286 18 V C 0.375 176.351 176.094 -0.196 0.000 1.034 18 V CA -0.615 61.584 62.300 -0.169 0.000 1.045 18 V CB 0.653 32.078 31.823 -0.663 0.000 0.974 18 V HN 0.279 nan 8.190 nan 0.000 0.480 19 N N 4.583 123.204 118.700 -0.132 0.000 2.400 19 N HA -0.007 4.734 4.740 0.000 0.000 0.267 19 N C 0.974 176.411 175.510 -0.122 0.000 1.208 19 N CA 0.097 53.087 53.050 -0.099 0.000 0.951 19 N CB 1.467 39.916 38.487 -0.063 0.000 1.227 19 N HN 0.597 nan 8.380 nan 0.000 0.488 20 V N 0.483 120.330 119.914 -0.113 0.000 3.078 20 V HA -0.046 4.074 4.120 0.000 0.000 0.265 20 V C 0.842 176.914 176.094 -0.037 0.000 1.122 20 V CA 1.368 63.618 62.300 -0.084 0.000 1.141 20 V CB -0.172 31.627 31.823 -0.039 0.000 0.735 20 V HN 0.380 nan 8.190 nan 0.000 0.498 21 D N 0.324 120.704 120.400 -0.033 0.000 2.354 21 D HA 0.073 4.713 4.640 0.000 0.000 0.209 21 D C 1.896 178.187 176.300 -0.015 0.000 1.015 21 D CA 0.960 54.950 54.000 -0.016 0.000 0.867 21 D CB 0.562 41.354 40.800 -0.014 0.000 0.933 21 D HN 0.727 nan 8.370 nan 0.000 0.520 22 E N -0.460 119.725 120.200 -0.025 0.000 2.399 22 E HA 0.056 4.406 4.350 0.000 0.000 0.206 22 E C 2.047 178.636 176.600 -0.019 0.000 0.812 22 E CA -0.003 56.391 56.400 -0.010 0.000 1.138 22 E CB 0.681 30.383 29.700 0.004 0.000 1.140 22 E HN -0.097 nan 8.360 nan 0.000 0.536 23 V N 1.570 121.444 119.914 -0.067 0.000 2.332 23 V HA -0.218 3.902 4.120 0.000 0.000 0.248 23 V C 2.339 178.370 176.094 -0.105 0.000 1.055 23 V CA 2.307 64.520 62.300 -0.145 0.000 1.038 23 V CB -0.903 30.765 31.823 -0.260 0.000 0.651 23 V HN 0.431 nan 8.190 nan 0.000 0.450 24 G N -0.181 108.592 108.800 -0.045 0.000 2.418 24 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 24 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 24 G C 1.604 176.511 174.900 0.011 0.000 1.158 24 G CA 0.887 45.995 45.100 0.012 0.000 0.771 24 G HN 0.590 nan 8.290 nan 0.000 0.545 25 G N 0.482 109.286 108.800 0.006 0.000 2.408 25 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 25 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 25 G C 1.587 176.483 174.900 -0.007 0.000 1.150 25 G CA 1.243 46.351 45.100 0.014 0.000 0.776 25 G HN 0.485 nan 8.290 nan 0.000 0.542 26 E N 1.103 121.290 120.200 -0.021 0.000 2.077 26 E HA 0.016 4.366 4.350 0.000 0.000 0.193 26 E C 2.661 179.226 176.600 -0.059 0.000 0.989 26 E CA 1.525 57.906 56.400 -0.033 0.000 0.800 26 E CB -0.532 29.157 29.700 -0.019 0.000 0.746 26 E HN 0.269 nan 8.360 nan 0.000 0.452 27 A N 0.402 123.181 122.820 -0.069 0.000 1.873 27 A HA -0.110 4.211 4.320 0.000 0.000 0.215 27 A C 2.231 179.804 177.584 -0.019 0.000 1.186 27 A CA 1.523 53.524 52.037 -0.060 0.000 0.616 27 A CB -0.869 18.088 19.000 -0.072 0.000 0.823 27 A HN 0.388 nan 8.150 nan 0.000 0.442 28 L N 0.106 121.329 121.223 -0.001 0.000 2.056 28 L HA 0.014 4.354 4.340 0.000 0.000 0.207 28 L C 2.397 179.224 176.870 -0.071 0.000 1.078 28 L CA 2.348 57.179 54.840 -0.015 0.000 0.749 28 L CB -1.032 41.029 42.059 0.004 0.000 0.901 28 L HN 0.297 nan 8.230 nan 0.000 0.433 29 G N -0.787 107.978 108.800 -0.057 0.000 2.440 29 G HA2 -0.275 3.686 3.960 0.000 0.000 0.218 29 G HA3 -0.275 3.686 3.960 0.000 0.000 0.218 29 G C 1.772 176.628 174.900 -0.074 0.000 1.154 29 G CA 0.821 45.882 45.100 -0.065 0.000 0.767 29 G HN 0.389 nan 8.290 nan 0.000 0.552 30 R N -0.658 119.799 120.500 -0.071 0.000 2.092 30 R HA 0.021 4.362 4.340 0.000 0.000 0.231 30 R C 2.498 178.752 176.300 -0.077 0.000 1.119 30 R CA 0.997 57.044 56.100 -0.089 0.000 0.970 30 R CB -0.467 29.776 30.300 -0.095 0.000 0.864 30 R HN 0.387 nan 8.270 nan 0.000 0.440 31 L N 1.290 122.502 121.223 -0.018 0.000 1.989 31 L HA -0.198 4.142 4.340 0.000 0.000 0.211 31 L C 1.978 178.833 176.870 -0.026 0.000 1.071 31 L CA 1.771 56.647 54.840 0.059 0.000 0.749 31 L CB -0.412 41.696 42.059 0.081 0.000 0.890 31 L HN 0.137 nan 8.230 nan 0.000 0.431 32 L N -1.609 119.572 121.223 -0.070 0.000 2.083 32 L HA -0.198 4.142 4.340 0.000 0.000 0.209 32 L C 2.396 179.194 176.870 -0.119 0.000 1.083 32 L CA 1.112 55.899 54.840 -0.088 0.000 0.752 32 L CB -0.809 41.195 42.059 -0.093 0.000 0.899 32 L HN 0.205 nan 8.230 nan 0.000 0.433 33 V N -0.929 118.908 119.914 -0.128 0.000 2.407 33 V HA -0.149 3.972 4.120 0.000 0.000 0.245 33 V C 2.370 178.328 176.094 -0.226 0.000 1.041 33 V CA 0.993 63.208 62.300 -0.142 0.000 1.040 33 V CB 0.225 31.976 31.823 -0.120 0.000 0.671 33 V HN 0.150 nan 8.190 nan 0.000 0.455 34 V N -1.437 118.283 119.914 -0.324 0.000 2.453 34 V HA -0.109 4.011 4.120 0.000 0.000 0.247 34 V C 0.734 176.334 176.094 -0.823 0.000 1.048 34 V CA 1.322 63.275 62.300 -0.578 0.000 1.049 34 V CB -0.478 30.890 31.823 -0.758 0.000 0.672 34 V HN 0.596 nan 8.190 nan 0.000 0.457 35 Y N 0.539 120.591 120.300 -0.414 0.000 2.837 35 Y HA 0.371 4.921 4.550 0.000 0.000 0.356 35 Y C -1.492 173.833 175.900 -0.960 0.000 1.035 35 Y CA -3.077 54.443 58.100 -0.966 0.000 1.165 35 Y CB 0.438 38.323 38.460 -0.958 0.000 1.147 35 Y HN 0.137 nan 8.280 nan 0.000 0.628 36 P HA -0.215 nan 4.420 nan 0.000 0.218 36 P C 1.181 178.442 177.300 -0.066 0.000 1.146 36 P CA 1.754 64.744 63.100 -0.183 0.000 0.813 36 P CB -0.022 31.654 31.700 -0.041 0.000 0.778 37 W N 1.291 122.675 121.300 0.141 0.000 2.421 37 W HA -0.086 4.574 4.660 0.000 0.000 0.270 37 W C 1.689 178.330 176.519 0.203 0.000 1.233 37 W CA 1.649 59.071 57.345 0.128 0.000 1.226 37 W CB -2.522 27.007 29.460 0.115 0.000 1.121 37 W HN -0.032 nan 8.180 nan 0.000 0.579 38 T N -1.382 113.097 114.554 -0.126 0.000 2.977 38 T HA -0.210 4.140 4.350 0.000 0.000 0.271 38 T C 1.502 176.439 174.700 0.396 0.000 1.105 38 T CA 1.584 63.847 62.100 0.271 0.000 1.116 38 T CB -0.621 68.308 68.868 0.102 0.000 0.878 38 T HN 0.488 nan 8.240 nan 0.000 0.509 39 Q N 0.549 120.471 119.800 0.203 0.000 2.291 39 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 39 Q C 2.445 178.542 176.000 0.162 0.000 0.976 39 Q CA 1.009 56.929 55.803 0.196 0.000 0.875 39 Q CB -0.300 28.492 28.738 0.090 0.000 0.927 39 Q HN 0.572 nan 8.270 nan 0.000 0.450 40 R N 0.321 120.875 120.500 0.089 0.000 2.127 40 R HA -0.152 4.188 4.340 0.000 0.000 0.238 40 R C 1.361 177.523 176.300 -0.230 0.000 1.134 40 R CA 1.249 57.291 56.100 -0.097 0.000 0.975 40 R CB -0.077 30.096 30.300 -0.212 0.000 0.865 40 R HN 0.208 nan 8.270 nan 0.000 0.447 41 F N -1.058 118.846 119.950 -0.076 0.000 2.502 41 F HA -0.012 4.515 4.527 0.000 0.000 0.298 41 F C 0.753 176.155 175.800 -0.665 0.000 1.111 41 F CA 0.731 58.513 58.000 -0.364 0.000 1.445 41 F CB 0.244 38.932 39.000 -0.521 0.000 1.081 41 F HN -0.033 nan 8.300 nan 0.000 0.558 42 F N -0.966 118.908 119.950 -0.128 0.000 2.764 42 F HA 0.211 4.738 4.527 0.000 0.000 0.310 42 F C 1.445 177.095 175.800 -0.250 0.000 1.124 42 F CA -0.497 57.228 58.000 -0.458 0.000 1.252 42 F CB -0.479 38.107 39.000 -0.690 0.000 1.010 42 F HN -0.121 nan 8.300 nan 0.000 0.518 43 E N 0.331 120.538 120.200 0.013 0.000 2.267 43 E HA -0.183 4.167 4.350 0.000 0.000 0.197 43 E C 2.095 178.761 176.600 0.110 0.000 0.998 43 E CA 1.504 57.938 56.400 0.056 0.000 0.830 43 E CB 0.037 29.745 29.700 0.013 0.000 0.751 43 E HN 0.357 nan 8.360 nan 0.000 0.491 44 S N -0.354 115.429 115.700 0.138 0.000 2.607 44 S HA -0.016 4.454 4.470 0.000 0.000 0.224 44 S C 1.189 176.029 174.600 0.400 0.000 0.969 44 S CA 0.016 58.347 58.200 0.218 0.000 0.927 44 S CB -0.080 63.238 63.200 0.197 0.000 0.772 44 S HN 0.097 nan 8.310 nan 0.000 0.533 45 F N 2.728 122.741 119.950 0.105 0.000 2.811 45 F HA 0.412 4.939 4.527 0.000 0.000 0.301 45 F C 1.884 177.722 175.800 0.064 0.000 1.151 45 F CA -0.439 57.618 58.000 0.095 0.000 1.412 45 F CB -0.680 38.393 39.000 0.122 0.000 1.113 45 F HN 0.496 nan 8.300 nan 0.000 0.579 46 G N -0.097 108.843 108.800 0.234 0.000 2.466 46 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 46 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 46 G C -0.731 174.239 174.900 0.116 0.000 1.237 46 G CA -0.432 44.749 45.100 0.136 0.000 0.954 46 G HN 0.098 nan 8.290 nan 0.000 0.580 47 D N 1.257 121.707 120.400 0.084 0.000 2.382 47 D HA 0.400 5.040 4.640 0.000 0.000 0.259 47 D C 1.001 177.342 176.300 0.068 0.000 1.224 47 D CA 0.334 54.372 54.000 0.063 0.000 0.894 47 D CB 0.068 40.895 40.800 0.043 0.000 1.127 47 D HN 0.482 nan 8.370 nan 0.000 0.487 48 L N 2.973 124.233 121.223 0.061 0.000 3.393 48 L HA 0.068 4.408 4.340 0.000 0.000 0.319 48 L C 1.726 178.614 176.870 0.031 0.000 1.309 48 L CA -0.234 54.635 54.840 0.049 0.000 0.962 48 L CB 0.356 42.452 42.059 0.061 0.000 1.391 48 L HN 0.277 nan 8.230 nan 0.000 0.607 49 S N -1.518 114.199 115.700 0.027 0.000 2.453 49 S HA 0.002 4.472 4.470 0.000 0.000 0.231 49 S C 0.969 175.575 174.600 0.010 0.000 1.005 49 S CA 0.804 59.016 58.200 0.019 0.000 0.949 49 S CB -0.331 62.881 63.200 0.019 0.000 0.774 49 S HN 0.530 nan 8.310 nan 0.000 0.510 50 T N -3.788 110.769 114.554 0.005 0.000 2.816 50 T HA 0.549 4.899 4.350 0.000 0.000 0.299 50 T C -2.858 171.835 174.700 -0.012 0.000 1.230 50 T CA -1.572 60.526 62.100 -0.005 0.000 1.007 50 T CB 1.277 70.143 68.868 -0.004 0.000 1.289 50 T HN -0.259 nan 8.240 nan 0.000 0.508 51 P HA -0.070 nan 4.420 nan 0.000 0.215 51 P C 0.946 178.231 177.300 -0.026 0.000 1.157 51 P CA 1.214 64.294 63.100 -0.033 0.000 0.874 51 P CB -0.041 31.633 31.700 -0.042 0.000 0.790 52 D N -1.028 119.361 120.400 -0.019 0.000 2.144 52 D HA -0.120 4.520 4.640 0.000 0.000 0.199 52 D C 1.965 178.261 176.300 -0.007 0.000 0.984 52 D CA 1.532 55.523 54.000 -0.015 0.000 0.834 52 D CB -0.756 40.037 40.800 -0.012 0.000 0.955 52 D HN 0.074 nan 8.370 nan 0.000 0.465 53 A N 0.433 123.253 122.820 -0.002 0.000 1.898 53 A HA -0.101 4.219 4.320 0.000 0.000 0.216 53 A C 2.519 180.111 177.584 0.013 0.000 1.181 53 A CA 0.979 53.021 52.037 0.008 0.000 0.620 53 A CB -0.650 18.358 19.000 0.014 0.000 0.819 53 A HN 0.132 nan 8.150 nan 0.000 0.442 54 V N 0.056 119.973 119.914 0.006 0.000 2.261 54 V HA -0.279 3.841 4.120 0.000 0.000 0.246 54 V C 2.641 178.735 176.094 0.000 0.000 1.047 54 V CA 2.079 64.382 62.300 0.005 0.000 1.015 54 V CB -0.638 31.174 31.823 -0.019 0.000 0.642 54 V HN 0.501 nan 8.190 nan 0.000 0.446 55 M N 0.409 120.001 119.600 -0.013 0.000 2.296 55 M HA -0.014 4.466 4.480 0.000 0.000 0.265 55 M C 2.025 178.322 176.300 -0.004 0.000 1.064 55 M CA 1.731 57.023 55.300 -0.015 0.000 1.109 55 M CB -1.601 30.984 32.600 -0.024 0.000 1.396 55 M HN 0.431 nan 8.290 nan 0.000 0.430 56 G N -0.248 108.552 108.800 -0.000 0.000 3.088 56 G HA2 -0.059 3.901 3.960 0.000 0.000 0.217 56 G HA3 -0.059 3.901 3.960 0.000 0.000 0.217 56 G C 0.577 175.482 174.900 0.008 0.000 1.159 56 G CA -0.288 44.813 45.100 0.002 0.000 0.760 56 G HN 0.387 nan 8.290 nan 0.000 0.550 57 N N 1.411 120.123 118.700 0.020 0.000 2.438 57 N HA 0.101 4.841 4.740 0.000 0.000 0.267 57 N C -1.415 174.104 175.510 0.016 0.000 1.222 57 N CA -1.338 51.730 53.050 0.031 0.000 0.930 57 N CB 1.942 40.470 38.487 0.068 0.000 1.083 57 N HN -0.100 nan 8.380 nan 0.000 0.476 58 P HA -0.143 nan 4.420 nan 0.000 0.216 58 P C 0.757 178.019 177.300 -0.063 0.000 1.153 58 P CA 1.728 64.812 63.100 -0.026 0.000 0.858 58 P CB 0.300 31.981 31.700 -0.031 0.000 0.789 59 K N -0.806 119.517 120.400 -0.128 0.000 2.211 59 K HA -0.032 4.288 4.320 0.000 0.000 0.203 59 K C 1.952 178.411 176.600 -0.234 0.000 1.050 59 K CA 0.874 56.954 56.287 -0.345 0.000 0.945 59 K CB -0.653 31.408 32.500 -0.732 0.000 0.732 59 K HN 0.032 nan 8.250 nan 0.000 0.451 60 V N 2.038 121.980 119.914 0.046 0.000 2.307 60 V HA -0.244 3.876 4.120 0.000 0.000 0.245 60 V C 2.407 178.574 176.094 0.123 0.000 1.045 60 V CA 1.656 64.080 62.300 0.206 0.000 1.024 60 V CB -0.338 31.561 31.823 0.125 0.000 0.651 60 V HN 0.320 nan 8.190 nan 0.000 0.449 61 K N 0.253 120.684 120.400 0.052 0.000 2.057 61 K HA -0.159 4.161 4.320 0.000 0.000 0.207 61 K C 2.176 178.800 176.600 0.039 0.000 1.049 61 K CA 1.559 57.867 56.287 0.035 0.000 0.931 61 K CB -0.301 32.206 32.500 0.012 0.000 0.714 61 K HN 0.404 nan 8.250 nan 0.000 0.440 62 A N 0.560 123.394 122.820 0.023 0.000 1.877 62 A HA -0.219 4.101 4.320 0.000 0.000 0.216 62 A C 1.988 179.621 177.584 0.081 0.000 1.186 62 A CA 1.936 53.988 52.037 0.025 0.000 0.620 62 A CB -0.985 18.004 19.000 -0.018 0.000 0.822 62 A HN 0.597 nan 8.150 nan 0.000 0.443 63 H N -0.222 118.875 119.070 0.045 0.000 2.387 63 H HA -0.027 4.529 4.556 0.000 0.000 0.299 63 H C 2.125 177.558 175.328 0.175 0.000 1.090 63 H CA 1.677 57.826 56.048 0.168 0.000 1.332 63 H CB -0.593 29.401 29.762 0.387 0.000 1.386 63 H HN 0.348 nan 8.280 nan 0.000 0.516 64 G N 0.374 109.217 108.800 0.072 0.000 2.450 64 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 64 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 64 G C 1.578 176.488 174.900 0.015 0.000 1.130 64 G CA 0.876 45.993 45.100 0.028 0.000 0.760 64 G HN 0.427 nan 8.290 nan 0.000 0.557 65 K N 0.399 120.809 120.400 0.017 0.000 2.097 65 K HA -0.017 4.303 4.320 0.000 0.000 0.205 65 K C 2.499 179.123 176.600 0.040 0.000 1.050 65 K CA 1.060 57.367 56.287 0.032 0.000 0.938 65 K CB -0.103 32.414 32.500 0.028 0.000 0.718 65 K HN 0.228 nan 8.250 nan 0.000 0.442 66 K N 0.662 121.056 120.400 -0.010 0.000 2.057 66 K HA -0.088 4.232 4.320 0.000 0.000 0.206 66 K C 2.131 178.747 176.600 0.028 0.000 1.050 66 K CA 1.186 57.471 56.287 -0.003 0.000 0.935 66 K CB -0.158 32.312 32.500 -0.049 0.000 0.715 66 K HN -0.067 nan 8.250 nan 0.000 0.439 67 V N 1.754 121.655 119.914 -0.022 0.000 2.295 67 V HA -0.236 3.884 4.120 0.000 0.000 0.246 67 V C 2.228 178.518 176.094 0.327 0.000 1.049 67 V CA 1.408 63.790 62.300 0.136 0.000 1.024 67 V CB -0.400 31.514 31.823 0.152 0.000 0.648 67 V HN 0.224 nan 8.190 nan 0.000 0.447 68 L N 1.243 122.635 121.223 0.281 0.000 2.083 68 L HA -0.057 4.284 4.340 0.000 0.000 0.209 68 L C 2.370 179.489 176.870 0.415 0.000 1.083 68 L CA 2.266 57.337 54.840 0.387 0.000 0.752 68 L CB -1.251 40.933 42.059 0.209 0.000 0.899 68 L HN 0.306 nan 8.230 nan 0.000 0.433 69 G N -1.278 107.676 108.800 0.258 0.000 2.440 69 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 69 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 69 G C 1.609 176.634 174.900 0.209 0.000 1.154 69 G CA 0.790 46.019 45.100 0.215 0.000 0.767 69 G HN 0.594 nan 8.290 nan 0.000 0.552 70 A N 0.085 123.019 122.820 0.191 0.000 1.930 70 A HA 0.171 4.491 4.320 0.000 0.000 0.217 70 A C 2.153 179.864 177.584 0.211 0.000 1.175 70 A CA 1.184 53.310 52.037 0.149 0.000 0.627 70 A CB -0.473 18.630 19.000 0.171 0.000 0.815 70 A HN 0.282 nan 8.150 nan 0.000 0.443 71 F N 0.738 120.842 119.950 0.257 0.000 2.146 71 F HA -0.130 4.397 4.527 0.000 0.000 0.298 71 F C 2.820 178.643 175.800 0.038 0.000 1.096 71 F CA 1.682 59.787 58.000 0.176 0.000 1.275 71 F CB -0.358 38.753 39.000 0.185 0.000 1.008 71 F HN 0.151 nan 8.300 nan 0.000 0.480 72 S N -0.098 115.805 115.700 0.337 0.000 2.359 72 S HA -0.209 4.261 4.470 0.000 0.000 0.224 72 S C 1.614 176.257 174.600 0.071 0.000 1.035 72 S CA 1.586 59.909 58.200 0.206 0.000 1.018 72 S CB -0.434 63.014 63.200 0.415 0.000 0.876 72 S HN 0.344 nan 8.310 nan 0.000 0.448 73 D N 1.236 121.693 120.400 0.095 0.000 2.123 73 D HA -0.060 4.580 4.640 0.000 0.000 0.196 73 D C 2.159 178.495 176.300 0.059 0.000 0.992 73 D CA 1.330 55.364 54.000 0.057 0.000 0.833 73 D CB -0.945 39.818 40.800 -0.062 0.000 0.954 73 D HN 0.457 nan 8.370 nan 0.000 0.455 74 G N 0.695 109.541 108.800 0.077 0.000 2.418 74 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 74 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 74 G C 1.760 176.681 174.900 0.035 0.000 1.158 74 G CA 0.303 45.514 45.100 0.185 0.000 0.771 74 G HN 0.262 nan 8.290 nan 0.000 0.545 75 L N 0.582 121.758 121.223 -0.078 0.000 2.127 75 L HA -0.092 4.248 4.340 0.000 0.000 0.211 75 L C 3.262 180.021 176.870 -0.185 0.000 1.089 75 L CA 0.995 55.716 54.840 -0.199 0.000 0.757 75 L CB -0.223 41.594 42.059 -0.403 0.000 0.899 75 L HN 0.341 nan 8.230 nan 0.000 0.434 76 A N -1.982 120.711 122.820 -0.212 0.000 2.119 76 A HA -0.079 4.241 4.320 0.000 0.000 0.216 76 A C 1.024 178.201 177.584 -0.679 0.000 1.152 76 A CA 0.711 52.502 52.037 -0.410 0.000 0.708 76 A CB -0.239 18.485 19.000 -0.459 0.000 0.805 76 A HN 0.465 nan 8.150 nan 0.000 0.460 77 H N -0.628 118.403 119.070 -0.065 0.000 2.674 77 H HA 0.294 4.850 4.556 0.000 0.000 0.235 77 H C 0.666 175.970 175.328 -0.041 0.000 1.330 77 H CA -0.359 55.652 56.048 -0.062 0.000 1.052 77 H CB 0.001 29.707 29.762 -0.094 0.000 1.954 77 H HN 0.287 nan 8.280 nan 0.000 0.566 78 L N 0.371 121.594 121.223 0.000 0.000 2.187 78 L HA -0.220 4.121 4.340 0.000 0.000 0.213 78 L C 1.824 178.706 176.870 0.021 0.000 1.100 78 L CA 1.868 56.712 54.840 0.006 0.000 0.765 78 L CB -0.191 41.845 42.059 -0.037 0.000 0.904 78 L HN 0.415 nan 8.230 nan 0.000 0.437 79 D N -1.339 119.073 120.400 0.020 0.000 2.178 79 D HA -0.195 4.445 4.640 0.000 0.000 0.202 79 D C 1.073 177.382 176.300 0.015 0.000 0.974 79 D CA 0.767 54.775 54.000 0.015 0.000 0.841 79 D CB -0.151 40.654 40.800 0.010 0.000 0.953 79 D HN 0.178 nan 8.370 nan 0.000 0.478 80 N N -0.325 118.392 118.700 0.029 0.000 2.752 80 N HA 0.087 4.827 4.740 0.000 0.000 0.260 80 N C 0.230 175.744 175.510 0.007 0.000 1.562 80 N CA -0.243 52.807 53.050 0.000 0.000 0.788 80 N CB 0.513 38.982 38.487 -0.029 0.000 1.192 80 N HN -0.092 nan 8.380 nan 0.000 0.503 81 L N 0.902 122.154 121.223 0.048 0.000 2.027 81 L HA -0.033 4.307 4.340 0.000 0.000 0.206 81 L C 2.222 179.159 176.870 0.110 0.000 1.074 81 L CA 1.400 56.326 54.840 0.144 0.000 0.745 81 L CB -0.965 41.179 42.059 0.143 0.000 0.898 81 L HN 0.582 nan 8.230 nan 0.000 0.433 82 K N -0.094 120.304 120.400 -0.003 0.000 2.059 82 K HA -0.215 4.105 4.320 0.000 0.000 0.212 82 K C 1.951 178.477 176.600 -0.123 0.000 1.050 82 K CA 1.937 58.164 56.287 -0.101 0.000 0.927 82 K CB -0.322 32.057 32.500 -0.201 0.000 0.714 82 K HN 0.372 nan 8.250 nan 0.000 0.447 83 G N -0.845 107.881 108.800 -0.123 0.000 2.430 83 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 83 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 83 G C 1.352 176.146 174.900 -0.177 0.000 1.146 83 G CA 1.002 46.015 45.100 -0.145 0.000 0.793 83 G HN 0.333 nan 8.290 nan 0.000 0.537 84 T N 0.745 115.169 114.554 -0.215 0.000 2.867 84 T HA -0.022 4.328 4.350 0.000 0.000 0.268 84 T C 1.352 175.740 174.700 -0.520 0.000 1.057 84 T CA 0.663 62.518 62.100 -0.408 0.000 1.136 84 T CB -0.230 68.337 68.868 -0.502 0.000 0.874 84 T HN 0.234 nan 8.240 nan 0.000 0.466 85 F N 0.553 120.407 119.950 -0.160 0.000 2.641 85 F HA 0.531 5.058 4.527 0.000 0.000 0.302 85 F C 1.888 177.598 175.800 -0.149 0.000 1.098 85 F CA -0.862 57.037 58.000 -0.168 0.000 1.318 85 F CB -0.398 38.472 39.000 -0.216 0.000 1.035 85 F HN 0.067 nan 8.300 nan 0.000 0.551 86 A N -0.170 122.628 122.820 -0.036 0.000 1.908 86 A HA -0.185 4.135 4.320 0.000 0.000 0.218 86 A C 2.319 179.886 177.584 -0.028 0.000 1.181 86 A CA 2.540 54.547 52.037 -0.051 0.000 0.627 86 A CB -1.015 17.932 19.000 -0.088 0.000 0.818 86 A HN 0.300 nan 8.150 nan 0.000 0.445 87 T N 0.240 114.772 114.554 -0.036 0.000 2.777 87 T HA -0.014 4.336 4.350 0.000 0.000 0.266 87 T C 1.811 176.527 174.700 0.026 0.000 1.040 87 T CA 1.320 63.410 62.100 -0.017 0.000 1.141 87 T CB -0.324 68.524 68.868 -0.033 0.000 0.868 87 T HN 0.350 nan 8.240 nan 0.000 0.444 88 L N 0.730 121.991 121.223 0.063 0.000 2.093 88 L HA -0.080 4.260 4.340 0.000 0.000 0.208 88 L C 2.867 179.837 176.870 0.165 0.000 1.085 88 L CA 0.877 55.814 54.840 0.161 0.000 0.755 88 L CB -0.562 41.623 42.059 0.209 0.000 0.904 88 L HN 0.275 nan 8.230 nan 0.000 0.435 89 S N -0.119 115.608 115.700 0.044 0.000 2.359 89 S HA -0.282 4.188 4.470 0.000 0.000 0.224 89 S C 1.961 176.564 174.600 0.005 0.000 1.035 89 S CA 1.943 60.133 58.200 -0.018 0.000 1.018 89 S CB -0.132 63.047 63.200 -0.035 0.000 0.876 89 S HN 0.535 nan 8.310 nan 0.000 0.448 90 E N 0.075 120.273 120.200 -0.003 0.000 2.051 90 E HA -0.192 4.158 4.350 0.000 0.000 0.192 90 E C 2.155 178.738 176.600 -0.029 0.000 0.991 90 E CA 1.453 57.836 56.400 -0.028 0.000 0.799 90 E CB -0.402 29.285 29.700 -0.022 0.000 0.748 90 E HN 0.485 nan 8.360 nan 0.000 0.449 91 L N 0.883 122.107 121.223 0.002 0.000 1.970 91 L HA -0.210 4.130 4.340 0.000 0.000 0.212 91 L C 2.109 178.931 176.870 -0.079 0.000 1.071 91 L CA 2.404 57.215 54.840 -0.049 0.000 0.751 91 L CB -0.767 41.258 42.059 -0.057 0.000 0.889 91 L HN 0.219 nan 8.230 nan 0.000 0.432 92 H N -1.873 117.197 119.070 0.001 0.000 2.457 92 H HA -0.075 4.481 4.556 0.000 0.000 0.294 92 H C 2.206 177.573 175.328 0.064 0.000 1.064 92 H CA 1.657 57.754 56.048 0.081 0.000 1.330 92 H CB -0.406 29.501 29.762 0.241 0.000 1.395 92 H HN 0.425 nan 8.280 nan 0.000 0.541 93 C N -0.240 119.102 119.300 0.070 0.000 2.538 93 C HA -0.006 4.454 4.460 0.000 0.000 0.281 93 C C 2.173 177.018 174.990 -0.242 0.000 1.320 93 C CA 0.440 59.404 59.018 -0.090 0.000 1.714 93 C CB 0.077 27.568 27.740 -0.414 0.000 2.095 93 C HN 0.621 nan 8.230 nan 0.000 0.497 94 D N 0.889 121.134 120.400 -0.258 0.000 2.202 94 D HA -0.024 4.616 4.640 0.000 0.000 0.214 94 D C 2.020 178.020 176.300 -0.500 0.000 0.967 94 D CA 1.049 54.849 54.000 -0.334 0.000 0.871 94 D CB -0.233 40.499 40.800 -0.113 0.000 1.020 94 D HN 0.255 nan 8.370 nan 0.000 0.474 95 K N 0.911 121.152 120.400 -0.266 0.000 1.984 95 K HA 0.050 4.370 4.320 0.000 0.000 0.209 95 K C 2.281 178.775 176.600 -0.177 0.000 1.046 95 K CA 0.683 56.869 56.287 -0.169 0.000 0.934 95 K CB -0.571 31.871 32.500 -0.096 0.000 0.717 95 K HN 0.081 nan 8.250 nan 0.000 0.438 96 L N -1.127 119.999 121.223 -0.163 0.000 2.209 96 L HA 0.041 4.381 4.340 0.000 0.000 0.207 96 L C -0.098 176.872 176.870 0.167 0.000 1.094 96 L CA 0.427 55.266 54.840 -0.002 0.000 0.790 96 L CB -0.553 41.474 42.059 -0.053 0.000 0.932 96 L HN 0.459 nan 8.230 nan 0.000 0.447 97 H N -1.729 117.452 119.070 0.185 0.000 2.826 97 H HA -0.107 4.449 4.556 0.000 0.000 0.306 97 H C -0.421 175.063 175.328 0.260 0.000 1.235 97 H CA -0.206 55.977 56.048 0.224 0.000 1.150 97 H CB -1.875 27.997 29.762 0.183 0.000 1.409 97 H HN 0.021 nan 8.280 nan 0.000 0.420 98 V N 0.983 121.021 119.914 0.205 0.000 2.488 98 V HA 0.014 4.134 4.120 0.000 0.000 0.277 98 V C 0.963 176.985 176.094 -0.120 0.000 1.046 98 V CA -0.075 62.169 62.300 -0.094 0.000 0.986 98 V CB 1.262 32.880 31.823 -0.342 0.000 0.989 98 V HN 0.427 nan 8.190 nan 0.000 0.475 99 D N 6.521 126.862 120.400 -0.099 0.000 2.458 99 D HA 0.114 4.754 4.640 0.000 0.000 0.243 99 D C -1.506 174.531 176.300 -0.439 0.000 1.146 99 D CA -1.000 52.898 54.000 -0.170 0.000 0.877 99 D CB 1.465 42.199 40.800 -0.110 0.000 1.176 99 D HN 0.280 nan 8.370 nan 0.000 0.461 100 P HA -0.184 nan 4.420 nan 0.000 0.218 100 P C 0.866 178.000 177.300 -0.278 0.000 1.146 100 P CA 0.902 63.765 63.100 -0.395 0.000 0.813 100 P CB 0.164 31.892 31.700 0.046 0.000 0.778 101 E N -0.042 120.041 120.200 -0.196 0.000 2.209 101 E HA -0.202 4.148 4.350 0.000 0.000 0.196 101 E C 1.673 178.202 176.600 -0.118 0.000 0.993 101 E CA 1.394 57.728 56.400 -0.109 0.000 0.819 101 E CB -0.986 28.660 29.700 -0.090 0.000 0.745 101 E HN 0.170 nan 8.360 nan 0.000 0.477 102 N N -0.451 118.120 118.700 -0.214 0.000 2.331 102 N HA -0.104 4.636 4.740 0.000 0.000 0.180 102 N C 1.295 176.762 175.510 -0.073 0.000 1.019 102 N CA 0.880 53.839 53.050 -0.151 0.000 0.881 102 N CB -0.262 38.122 38.487 -0.172 0.000 0.972 102 N HN 0.232 nan 8.380 nan 0.000 0.435 103 F N 1.759 121.698 119.950 -0.019 0.000 2.134 103 F HA -0.006 4.522 4.527 0.000 0.000 0.299 103 F C 2.397 178.195 175.800 -0.003 0.000 1.097 103 F CA 0.674 58.654 58.000 -0.035 0.000 1.264 103 F CB -0.638 38.316 39.000 -0.077 0.000 1.001 103 F HN -0.045 nan 8.300 nan 0.000 0.479 104 R N 0.155 120.757 120.500 0.171 0.000 2.096 104 R HA -0.105 4.235 4.340 0.000 0.000 0.235 104 R C 2.220 178.557 176.300 0.061 0.000 1.127 104 R CA 1.096 57.258 56.100 0.104 0.000 0.968 104 R CB -0.642 29.694 30.300 0.061 0.000 0.861 104 R HN 0.333 nan 8.270 nan 0.000 0.440 105 L N 0.300 121.515 121.223 -0.012 0.000 2.017 105 L HA -0.196 4.144 4.340 0.000 0.000 0.208 105 L C 2.412 179.302 176.870 0.032 0.000 1.073 105 L CA 0.752 55.522 54.840 -0.116 0.000 0.745 105 L CB -0.493 41.319 42.059 -0.412 0.000 0.894 105 L HN 0.183 nan 8.230 nan 0.000 0.432 106 L N 0.462 121.743 121.223 0.097 0.000 2.046 106 L HA -0.067 4.274 4.340 0.000 0.000 0.208 106 L C 2.357 179.317 176.870 0.150 0.000 1.077 106 L CA 2.141 57.075 54.840 0.156 0.000 0.747 106 L CB -1.200 40.999 42.059 0.234 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 G N -0.752 108.166 108.800 0.197 0.000 2.440 107 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 107 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 107 G C 1.449 176.398 174.900 0.082 0.000 1.154 107 G CA 0.853 46.058 45.100 0.174 0.000 0.767 107 G HN 0.454 nan 8.290 nan 0.000 0.552 108 N N 0.120 118.876 118.700 0.094 0.000 2.270 108 N HA -0.050 4.690 4.740 0.000 0.000 0.181 108 N C 2.312 177.862 175.510 0.067 0.000 1.016 108 N CA 0.681 53.784 53.050 0.088 0.000 0.870 108 N CB -0.253 38.295 38.487 0.102 0.000 0.979 108 N HN 0.187 nan 8.380 nan 0.000 0.431 109 V N 1.332 121.294 119.914 0.079 0.000 2.343 109 V HA -0.172 3.948 4.120 0.000 0.000 0.247 109 V C 2.344 178.410 176.094 -0.047 0.000 1.051 109 V CA 0.978 63.304 62.300 0.043 0.000 1.036 109 V CB -0.520 31.351 31.823 0.079 0.000 0.654 109 V HN 0.211 nan 8.190 nan 0.000 0.451 110 L N 0.081 121.258 121.223 -0.076 0.000 2.042 110 L HA -0.141 4.199 4.340 0.000 0.000 0.210 110 L C 2.342 179.097 176.870 -0.191 0.000 1.076 110 L CA 1.931 56.664 54.840 -0.178 0.000 0.749 110 L CB -0.563 41.299 42.059 -0.328 0.000 0.893 110 L HN 0.123 nan 8.230 nan 0.000 0.432 111 V N -1.156 118.693 119.914 -0.110 0.000 2.407 111 V HA -0.346 3.775 4.120 0.000 0.000 0.248 111 V C 2.635 178.594 176.094 -0.225 0.000 1.055 111 V CA 1.861 64.098 62.300 -0.104 0.000 1.049 111 V CB -0.740 31.151 31.823 0.113 0.000 0.662 111 V HN 0.671 nan 8.190 nan 0.000 0.455 112 C N -0.769 118.459 119.300 -0.119 0.000 2.425 112 C HA -0.103 4.358 4.460 0.000 0.000 0.277 112 C C 2.732 177.619 174.990 -0.173 0.000 1.280 112 C CA 0.849 59.799 59.018 -0.113 0.000 1.744 112 C CB -0.801 26.904 27.740 -0.058 0.000 1.989 112 C HN 0.449 nan 8.230 nan 0.000 0.491 113 V N 1.009 120.796 119.914 -0.213 0.000 2.343 113 V HA -0.217 3.903 4.120 0.000 0.000 0.247 113 V C 2.333 178.204 176.094 -0.372 0.000 1.051 113 V CA 1.812 63.952 62.300 -0.266 0.000 1.036 113 V CB -0.629 30.996 31.823 -0.330 0.000 0.654 113 V HN 0.551 nan 8.190 nan 0.000 0.451 114 L N 0.124 121.072 121.223 -0.458 0.000 2.042 114 L HA -0.186 4.154 4.340 0.000 0.000 0.210 114 L C 2.772 179.321 176.870 -0.535 0.000 1.076 114 L CA 1.688 56.242 54.840 -0.477 0.000 0.749 114 L CB -0.907 40.700 42.059 -0.752 0.000 0.893 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -0.969 121.344 122.820 -0.845 0.000 1.877 115 A HA -0.287 4.033 4.320 0.000 0.000 0.216 115 A C 2.288 179.844 177.584 -0.046 0.000 1.186 115 A CA 1.778 53.562 52.037 -0.422 0.000 0.620 115 A CB -1.035 17.863 19.000 -0.171 0.000 0.822 115 A HN 0.522 nan 8.150 nan 0.000 0.443 116 H N -1.457 117.544 119.070 -0.114 0.000 2.352 116 H HA -0.201 4.356 4.556 0.000 0.000 0.299 116 H C 2.114 177.458 175.328 0.027 0.000 1.097 116 H CA 2.227 58.270 56.048 -0.009 0.000 1.311 116 H CB 0.001 29.779 29.762 0.027 0.000 1.377 116 H HN 0.622 nan 8.280 nan 0.000 0.504 117 H N -0.857 118.054 119.070 -0.266 0.000 2.363 117 H HA -0.037 4.519 4.556 0.000 0.000 0.301 117 H C 1.647 176.630 175.328 -0.576 0.000 1.074 117 H CA 1.339 57.092 56.048 -0.492 0.000 1.354 117 H CB -0.374 29.012 29.762 -0.626 0.000 1.397 117 H HN 0.314 nan 8.280 nan 0.000 0.516 118 F N -0.158 119.790 119.950 -0.003 0.000 2.727 118 F HA 0.242 4.770 4.527 0.000 0.000 0.302 118 F C 1.916 177.737 175.800 0.035 0.000 1.097 118 F CA 0.460 58.472 58.000 0.019 0.000 1.330 118 F CB -0.144 38.899 39.000 0.073 0.000 1.084 118 F HN 0.304 nan 8.300 nan 0.000 0.578 119 G N 1.129 110.012 108.800 0.137 0.000 2.634 119 G HA2 -0.397 3.563 3.960 0.000 0.000 0.309 119 G HA3 -0.397 3.563 3.960 0.000 0.000 0.309 119 G C 1.414 176.421 174.900 0.178 0.000 1.265 119 G CA 0.544 45.712 45.100 0.112 0.000 0.998 119 G HN 0.216 nan 8.290 nan 0.000 0.551 120 K N 0.942 121.417 120.400 0.126 0.000 2.281 120 K HA -0.124 4.196 4.320 0.000 0.000 0.203 120 K C 2.305 178.986 176.600 0.135 0.000 1.046 120 K CA 1.523 57.879 56.287 0.116 0.000 0.938 120 K CB -0.179 32.366 32.500 0.074 0.000 0.737 120 K HN 0.699 nan 8.250 nan 0.000 0.458 121 E N 0.041 120.347 120.200 0.177 0.000 2.268 121 E HA -0.137 4.213 4.350 0.000 0.000 0.195 121 E C -0.095 176.609 176.600 0.173 0.000 0.995 121 E CA 0.219 56.717 56.400 0.163 0.000 0.836 121 E CB 0.050 29.878 29.700 0.214 0.000 0.763 121 E HN 0.077 nan 8.360 nan 0.000 0.491 122 F N 2.640 122.635 119.950 0.075 0.000 2.605 122 F HA 0.105 4.633 4.527 0.000 0.000 0.352 122 F C 0.187 176.013 175.800 0.044 0.000 1.236 122 F CA -0.368 57.656 58.000 0.040 0.000 1.267 122 F CB -0.308 38.738 39.000 0.078 0.000 1.632 122 F HN -0.183 nan 8.300 nan 0.000 0.639 123 T N 2.108 116.586 114.554 -0.128 0.000 2.766 123 T HA 0.235 4.585 4.350 0.000 0.000 0.295 123 T C -1.663 172.916 174.700 -0.201 0.000 1.024 123 T CA -1.457 60.580 62.100 -0.105 0.000 1.018 123 T CB 1.132 69.959 68.868 -0.069 0.000 1.002 123 T HN 0.183 nan 8.240 nan 0.000 0.532 124 P HA 0.003 nan 4.420 nan 0.000 0.215 124 P C -1.502 175.719 177.300 -0.131 0.000 1.153 124 P CA 1.159 64.198 63.100 -0.101 0.000 0.853 124 P CB -1.055 30.620 31.700 -0.041 0.000 0.788 125 P HA -0.074 nan 4.420 nan 0.000 0.217 125 P C 1.592 178.806 177.300 -0.143 0.000 1.151 125 P CA 0.929 63.965 63.100 -0.105 0.000 0.828 125 P CB -0.360 31.294 31.700 -0.077 0.000 0.788 126 V N -0.004 119.789 119.914 -0.202 0.000 2.427 126 V HA -0.261 3.859 4.120 0.000 0.000 0.248 126 V C 2.684 178.599 176.094 -0.298 0.000 1.051 126 V CA 1.852 64.020 62.300 -0.219 0.000 1.048 126 V CB -1.108 30.555 31.823 -0.266 0.000 0.666 126 V HN 0.198 nan 8.190 nan 0.000 0.456 127 Q N -0.036 119.429 119.800 -0.559 0.000 2.084 127 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 127 Q C 2.281 178.244 176.000 -0.062 0.000 0.978 127 Q CA 1.939 57.488 55.803 -0.423 0.000 0.844 127 Q CB -0.289 28.272 28.738 -0.294 0.000 0.898 127 Q HN 0.614 nan 8.270 nan 0.000 0.426 128 A N 0.919 123.689 122.820 -0.083 0.000 1.917 128 A HA -0.199 4.121 4.320 0.000 0.000 0.219 128 A C 2.285 179.845 177.584 -0.041 0.000 1.182 128 A CA 1.917 53.930 52.037 -0.040 0.000 0.633 128 A CB -1.033 17.933 19.000 -0.056 0.000 0.819 128 A HN 0.590 nan 8.150 nan 0.000 0.448 129 A N -1.588 121.187 122.820 -0.076 0.000 1.877 129 A HA -0.087 4.233 4.320 0.000 0.000 0.216 129 A C 2.092 179.586 177.584 -0.150 0.000 1.186 129 A CA 1.574 53.529 52.037 -0.137 0.000 0.620 129 A CB -0.837 18.045 19.000 -0.197 0.000 0.822 129 A HN 0.571 nan 8.150 nan 0.000 0.443 130 Y N 0.309 120.592 120.300 -0.028 0.000 2.274 130 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 130 Y C 2.813 178.742 175.900 0.048 0.000 1.145 130 Y CA 1.671 59.795 58.100 0.039 0.000 1.203 130 Y CB -0.037 38.520 38.460 0.161 0.000 0.984 130 Y HN 0.330 nan 8.280 nan 0.000 0.533 131 Q N 0.434 120.332 119.800 0.164 0.000 2.119 131 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 131 Q C 1.992 178.031 176.000 0.065 0.000 0.972 131 Q CA 1.321 57.196 55.803 0.118 0.000 0.847 131 Q CB -0.263 28.527 28.738 0.087 0.000 0.903 131 Q HN 0.522 nan 8.270 nan 0.000 0.433 132 K N 0.052 120.461 120.400 0.016 0.000 2.057 132 K HA -0.075 4.245 4.320 0.000 0.000 0.207 132 K C 2.238 178.836 176.600 -0.004 0.000 1.049 132 K CA 1.183 57.465 56.287 -0.008 0.000 0.931 132 K CB -0.125 32.345 32.500 -0.050 0.000 0.714 132 K HN -0.019 nan 8.250 nan 0.000 0.440 133 V N 1.653 121.553 119.914 -0.023 0.000 2.261 133 V HA -0.232 3.889 4.120 0.000 0.000 0.246 133 V C 2.430 178.567 176.094 0.071 0.000 1.047 133 V CA 2.049 64.340 62.300 -0.016 0.000 1.015 133 V CB -0.556 31.209 31.823 -0.096 0.000 0.642 133 V HN 0.265 nan 8.190 nan 0.000 0.446 134 V N -1.105 118.892 119.914 0.139 0.000 2.667 134 V HA -0.012 4.109 4.120 0.000 0.000 0.252 134 V C 2.389 178.545 176.094 0.104 0.000 1.065 134 V CA 1.637 64.059 62.300 0.202 0.000 1.083 134 V CB -1.103 30.861 31.823 0.235 0.000 0.692 134 V HN 0.373 nan 8.190 nan 0.000 0.468 135 A N 1.441 124.302 122.820 0.068 0.000 1.930 135 A HA 0.116 4.436 4.320 0.000 0.000 0.217 135 A C 2.364 179.950 177.584 0.005 0.000 1.175 135 A CA 1.706 53.768 52.037 0.043 0.000 0.627 135 A CB -1.380 17.645 19.000 0.041 0.000 0.815 135 A HN 0.673 nan 8.150 nan 0.000 0.443 136 G N -0.440 108.356 108.800 -0.007 0.000 2.418 136 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 136 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 136 G C 1.502 176.325 174.900 -0.129 0.000 1.158 136 G CA 1.271 46.349 45.100 -0.036 0.000 0.771 136 G HN 0.305 nan 8.290 nan 0.000 0.545 137 V N 1.517 121.310 119.914 -0.202 0.000 2.307 137 V HA -0.107 4.013 4.120 0.000 0.000 0.245 137 V C 3.325 179.093 176.094 -0.543 0.000 1.045 137 V CA 2.004 63.968 62.300 -0.560 0.000 1.024 137 V CB -0.856 30.582 31.823 -0.641 0.000 0.651 137 V HN 0.473 nan 8.190 nan 0.000 0.449 138 A N 0.421 123.084 122.820 -0.261 0.000 1.902 138 A HA -0.233 4.088 4.320 0.000 0.000 0.217 138 A C 2.061 179.583 177.584 -0.102 0.000 1.181 138 A CA 2.070 54.016 52.037 -0.151 0.000 0.623 138 A CB -0.696 18.338 19.000 0.057 0.000 0.818 138 A HN 0.579 nan 8.150 nan 0.000 0.443 139 N N 0.409 119.075 118.700 -0.058 0.000 2.166 139 N HA -0.089 4.651 4.740 0.000 0.000 0.186 139 N C 1.793 177.286 175.510 -0.028 0.000 1.019 139 N CA 1.507 54.559 53.050 0.003 0.000 0.856 139 N CB -0.531 37.966 38.487 0.017 0.000 0.993 139 N HN 0.484 nan 8.380 nan 0.000 0.426 140 A N 0.568 123.308 122.820 -0.134 0.000 1.968 140 A HA 0.030 4.351 4.320 0.000 0.000 0.217 140 A C 2.253 179.737 177.584 -0.167 0.000 1.169 140 A CA 0.706 52.673 52.037 -0.117 0.000 0.638 140 A CB -0.488 18.450 19.000 -0.104 0.000 0.812 140 A HN 0.211 nan 8.150 nan 0.000 0.446 141 L N -1.150 119.835 121.223 -0.397 0.000 2.395 141 L HA 0.006 4.346 4.340 0.000 0.000 0.218 141 L C 2.384 179.104 176.870 -0.250 0.000 1.130 141 L CA 0.689 55.199 54.840 -0.549 0.000 0.826 141 L CB -0.088 41.178 42.059 -1.322 0.000 0.941 141 L HN 0.397 nan 8.230 nan 0.000 0.451 142 A N -2.208 120.631 122.820 0.032 0.000 2.379 142 A HA -0.055 4.265 4.320 0.000 0.000 0.236 142 A C 1.796 179.560 177.584 0.299 0.000 1.272 142 A CA -0.082 52.173 52.037 0.363 0.000 0.886 142 A CB -0.669 18.618 19.000 0.478 0.000 0.962 142 A HN 0.329 nan 8.150 nan 0.000 0.504 143 H N 0.592 119.704 119.070 0.068 0.000 2.524 143 H HA 0.042 4.598 4.556 0.000 0.000 0.282 143 H C 0.876 176.264 175.328 0.098 0.000 1.016 143 H CA 0.904 56.989 56.048 0.061 0.000 1.270 143 H CB 0.271 29.972 29.762 -0.101 0.000 1.394 143 H HN 0.211 nan 8.280 nan 0.000 0.568 144 K N 0.414 120.835 120.400 0.034 0.000 2.574 144 K HA -0.093 4.227 4.320 0.000 0.000 0.193 144 K C 0.380 176.884 176.600 -0.161 0.000 1.035 144 K CA 0.608 56.836 56.287 -0.098 0.000 0.982 144 K CB 0.073 32.416 32.500 -0.263 0.000 0.795 144 K HN 0.476 nan 8.250 nan 0.000 0.491 145 Y N -1.281 119.091 120.300 0.120 0.000 3.116 145 Y HA 0.027 4.577 4.550 0.000 0.000 0.220 145 Y C 0.777 176.644 175.900 -0.056 0.000 0.965 145 Y CA -0.048 58.077 58.100 0.041 0.000 1.476 145 Y CB -0.309 38.179 38.460 0.046 0.000 1.493 145 Y HN 0.213 nan 8.280 nan 0.000 0.423 146 H N 0.000 119.211 119.070 0.234 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.090 56.048 0.070 0.000 1.023 146 H CB 0.000 29.606 29.762 -0.261 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496