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 3ccl_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 E N 1.251 121.414 120.200 -0.061 0.000 2.373 2 E HA 0.501 4.851 4.350 0.000 0.000 0.267 2 E C -0.286 176.280 176.600 -0.057 0.000 1.032 2 E CA -0.103 56.260 56.400 -0.063 0.000 0.889 2 E CB 1.198 30.843 29.700 -0.091 0.000 0.984 2 E HN 0.607 nan 8.360 nan 0.000 0.425 3 A N 4.669 127.468 122.820 -0.035 0.000 2.561 3 A HA -0.060 4.260 4.320 0.000 0.000 0.234 3 A C 0.994 178.558 177.584 -0.032 0.000 1.055 3 A CA 0.123 52.146 52.037 -0.023 0.000 0.756 3 A CB 0.266 19.258 19.000 -0.014 0.000 0.986 3 A HN 0.893 nan 8.150 nan 0.000 0.505 4 L N 1.916 123.128 121.223 -0.018 0.000 2.095 4 L HA 0.141 4.481 4.340 0.000 0.000 0.204 4 L C 1.895 178.763 176.870 -0.004 0.000 1.080 4 L CA 1.416 56.247 54.840 -0.014 0.000 0.759 4 L CB -0.333 41.730 42.059 0.006 0.000 0.914 4 L HN 1.242 nan 8.230 nan 0.000 0.439 5 G N -0.161 108.640 108.800 0.002 0.000 2.130 5 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 5 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 5 G C 0.027 174.935 174.900 0.014 0.000 0.999 5 G CA 0.050 45.153 45.100 0.006 0.000 0.686 5 G HN 0.698 nan 8.290 nan 0.000 0.515 6 A N -0.573 122.258 122.820 0.019 0.000 2.555 6 A HA 0.625 4.945 4.320 0.000 0.000 0.297 6 A C -1.207 176.393 177.584 0.028 0.000 1.060 6 A CA -0.444 51.609 52.037 0.026 0.000 0.710 6 A CB 1.069 20.092 19.000 0.038 0.000 1.282 6 A HN 0.144 nan 8.150 nan 0.000 0.399 7 D N 1.131 121.547 120.400 0.027 0.000 2.317 7 D HA 0.466 5.106 4.640 0.000 0.000 0.252 7 D C -0.250 176.070 176.300 0.033 0.000 1.174 7 D CA 0.410 54.426 54.000 0.027 0.000 0.866 7 D CB 1.455 42.268 40.800 0.022 0.000 1.127 7 D HN 0.256 nan 8.370 nan 0.000 0.467 8 V N 2.617 122.551 119.914 0.034 0.000 2.459 8 V HA 0.356 4.476 4.120 0.000 0.000 0.295 8 V C 0.400 176.511 176.094 0.029 0.000 1.029 8 V CA -0.701 61.621 62.300 0.036 0.000 0.874 8 V CB 1.904 33.749 31.823 0.037 0.000 0.985 8 V HN 0.478 nan 8.190 nan 0.000 0.438 9 T N 4.641 119.212 114.554 0.028 0.000 2.762 9 T HA 0.271 4.621 4.350 0.000 0.000 0.303 9 T C -0.000 174.708 174.700 0.014 0.000 0.977 9 T CA -0.322 61.790 62.100 0.020 0.000 0.961 9 T CB 0.481 69.361 68.868 0.021 0.000 0.944 9 T HN 0.694 nan 8.240 nan 0.000 0.481 10 Q N 1.664 121.465 119.800 0.001 0.000 2.320 10 Q HA 0.236 4.576 4.340 0.000 0.000 0.311 10 Q C 1.396 177.389 176.000 -0.012 0.000 1.083 10 Q CA 0.358 56.151 55.803 -0.018 0.000 1.001 10 Q CB 0.251 28.957 28.738 -0.053 0.000 1.074 10 Q HN 0.844 nan 8.270 nan 0.000 0.379 11 G N 2.918 111.714 108.800 -0.007 0.000 2.986 11 G HA2 0.239 4.199 3.960 0.000 0.000 0.213 11 G HA3 0.239 4.199 3.960 0.000 0.000 0.213 11 G C -0.020 174.876 174.900 -0.006 0.000 1.156 11 G CA -0.081 45.019 45.100 0.001 0.000 0.763 11 G HN 0.402 nan 8.290 nan 0.000 0.547 12 L N -0.508 120.702 121.223 -0.021 0.000 2.286 12 L HA 0.710 5.050 4.340 0.000 0.000 0.265 12 L C -0.372 176.482 176.870 -0.027 0.000 1.012 12 L CA -0.979 53.849 54.840 -0.021 0.000 0.818 12 L CB 2.131 44.172 42.059 -0.030 0.000 1.337 12 L HN -0.035 nan 8.230 nan 0.000 0.438 13 E N -0.188 120.005 120.200 -0.010 0.000 2.433 13 E HA 0.269 4.619 4.350 0.000 0.000 0.273 13 E C -1.458 175.139 176.600 -0.006 0.000 0.950 13 E CA -1.097 55.306 56.400 0.005 0.000 0.796 13 E CB 2.790 32.532 29.700 0.070 0.000 1.330 13 E HN 0.332 nan 8.360 nan 0.000 0.455 14 K N 0.261 120.658 120.400 -0.005 0.000 2.436 14 K HA 0.142 4.462 4.320 0.000 0.000 0.282 14 K C 0.556 177.140 176.600 -0.028 0.000 1.044 14 K CA 1.351 57.627 56.287 -0.018 0.000 1.028 14 K CB -0.119 32.371 32.500 -0.017 0.000 0.919 14 K HN 0.746 nan 8.250 nan 0.000 0.474 15 G N 2.218 111.004 108.800 -0.024 0.000 2.218 15 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 15 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 15 G C -0.018 174.873 174.900 -0.015 0.000 0.994 15 G CA 0.008 45.094 45.100 -0.024 0.000 0.637 15 G HN 0.623 nan 8.290 nan 0.000 0.505 16 S N 0.526 116.219 115.700 -0.011 0.000 2.568 16 S HA 0.526 4.996 4.470 0.000 0.000 0.282 16 S C 0.478 175.071 174.600 -0.012 0.000 1.338 16 S CA 0.096 58.291 58.200 -0.008 0.000 1.045 16 S CB 0.698 63.894 63.200 -0.008 0.000 0.873 16 S HN 0.408 nan 8.310 nan 0.000 0.516 17 L N 4.798 126.015 121.223 -0.010 0.000 2.280 17 L HA 0.570 4.910 4.340 0.000 0.000 0.287 17 L C 0.057 176.919 176.870 -0.014 0.000 1.023 17 L CA -0.403 54.430 54.840 -0.012 0.000 0.819 17 L CB 0.442 42.496 42.059 -0.009 0.000 1.212 17 L HN 0.608 nan 8.230 nan 0.000 0.420 18 I N -1.115 119.444 120.570 -0.020 0.000 3.170 18 I HA 0.624 4.794 4.170 0.000 0.000 0.312 18 I C -0.081 176.021 176.117 -0.025 0.000 1.085 18 I CA -0.725 60.561 61.300 -0.024 0.000 0.999 18 I CB 2.102 40.081 38.000 -0.034 0.000 1.233 18 I HN 0.232 nan 8.210 nan 0.000 0.467 19 T N 1.480 116.017 114.554 -0.028 0.000 2.889 19 T HA 0.172 4.522 4.350 0.000 0.000 0.291 19 T C -0.469 174.209 174.700 -0.037 0.000 0.995 19 T CA -0.230 61.853 62.100 -0.027 0.000 1.092 19 T CB 0.879 69.734 68.868 -0.022 0.000 0.954 19 T HN 0.669 nan 8.240 nan 0.000 0.506 20 C N 4.300 123.580 119.300 -0.033 0.000 2.135 20 C HA 0.629 5.089 4.460 0.000 0.000 0.345 20 C C 1.221 176.189 174.990 -0.036 0.000 1.067 20 C CA -0.972 58.022 59.018 -0.039 0.000 1.517 20 C CB -2.244 25.475 27.740 -0.035 0.000 1.923 20 C HN 0.954 nan 8.230 nan 0.000 0.466 21 A N 5.336 128.130 122.820 -0.044 0.000 3.046 21 A HA 0.448 4.768 4.320 0.000 0.000 0.259 21 A C 0.195 177.759 177.584 -0.035 0.000 1.843 21 A CA 0.271 52.285 52.037 -0.038 0.000 1.451 21 A CB -0.635 18.337 19.000 -0.046 0.000 1.025 21 A HN 1.004 nan 8.150 nan 0.000 0.625 22 D N -1.688 118.695 120.400 -0.029 0.000 2.851 22 D HA 0.134 4.774 4.640 0.000 0.000 0.339 22 D C -0.451 175.836 176.300 -0.021 0.000 1.347 22 D CA -0.386 53.598 54.000 -0.026 0.000 0.888 22 D CB -0.112 40.668 40.800 -0.033 0.000 1.431 22 D HN 0.034 nan 8.370 nan 0.000 0.509 23 N N -1.430 117.258 118.700 -0.019 0.000 2.328 23 N HA 0.078 4.818 4.740 0.000 0.000 0.247 23 N C 0.754 176.254 175.510 -0.016 0.000 1.165 23 N CA 0.235 53.276 53.050 -0.015 0.000 0.873 23 N CB -0.138 38.342 38.487 -0.012 0.000 1.125 23 N HN 0.502 nan 8.380 nan 0.000 0.513 24 T N -4.181 110.361 114.554 -0.020 0.000 2.962 24 T HA 0.161 4.511 4.350 0.000 0.000 0.270 24 T C 1.522 176.212 174.700 -0.017 0.000 1.088 24 T CA 1.142 63.230 62.100 -0.020 0.000 1.127 24 T CB -0.345 68.507 68.868 -0.026 0.000 0.883 24 T HN 0.463 nan 8.240 nan 0.000 0.493 25 G N 0.693 109.483 108.800 -0.016 0.000 2.211 25 G HA2 0.105 4.065 3.960 0.000 0.000 0.201 25 G HA3 0.105 4.065 3.960 0.000 0.000 0.201 25 G C 0.158 175.049 174.900 -0.015 0.000 0.997 25 G CA -0.234 44.857 45.100 -0.014 0.000 0.652 25 G HN 1.121 nan 8.290 nan 0.000 0.500 26 A N 0.321 123.130 122.820 -0.018 0.000 2.260 26 A HA 0.814 5.134 4.320 0.000 0.000 0.308 26 A C 1.087 178.660 177.584 -0.019 0.000 1.254 26 A CA 0.167 52.192 52.037 -0.019 0.000 0.874 26 A CB 0.523 19.509 19.000 -0.024 0.000 1.153 26 A HN 0.353 nan 8.150 nan 0.000 0.527 27 R N 1.151 121.641 120.500 -0.017 0.000 2.103 27 R HA 0.135 4.475 4.340 0.000 0.000 0.212 27 R C 0.414 176.704 176.300 -0.017 0.000 1.107 27 R CA 0.637 56.728 56.100 -0.015 0.000 1.025 27 R CB 0.325 30.618 30.300 -0.012 0.000 0.929 27 R HN 0.824 nan 8.270 nan 0.000 0.456 28 E N 1.020 121.210 120.200 -0.017 0.000 2.222 28 E HA 0.372 4.722 4.350 0.000 0.000 0.267 28 E C -1.286 175.302 176.600 -0.020 0.000 0.884 28 E CA -0.389 56.001 56.400 -0.017 0.000 0.764 28 E CB 1.339 31.031 29.700 -0.013 0.000 1.169 28 E HN -0.002 nan 8.360 nan 0.000 0.413 29 L N 3.519 124.728 121.223 -0.024 0.000 2.342 29 L HA 0.537 4.877 4.340 0.000 0.000 0.271 29 L C -0.241 176.615 176.870 -0.023 0.000 1.008 29 L CA -0.931 53.894 54.840 -0.026 0.000 0.818 29 L CB 1.855 43.894 42.059 -0.034 0.000 1.296 29 L HN 0.423 nan 8.230 nan 0.000 0.427 30 K N 1.993 122.380 120.400 -0.022 0.000 2.358 30 K HA 0.453 4.773 4.320 0.000 0.000 0.260 30 K C -1.122 175.465 176.600 -0.021 0.000 0.956 30 K CA -0.621 55.654 56.287 -0.020 0.000 0.834 30 K CB 1.824 34.314 32.500 -0.017 0.000 1.102 30 K HN 0.363 nan 8.250 nan 0.000 0.431 31 V N 6.767 126.668 119.914 -0.022 0.000 2.529 31 V HA 0.034 4.154 4.120 0.000 0.000 0.292 31 V C 1.256 177.340 176.094 -0.017 0.000 1.028 31 V CA 0.374 62.661 62.300 -0.022 0.000 1.074 31 V CB 0.642 32.450 31.823 -0.026 0.000 0.958 31 V HN 0.831 nan 8.190 nan 0.000 0.481 32 I N 2.005 122.568 120.570 -0.011 0.000 3.443 32 I HA 0.155 4.325 4.170 0.000 0.000 0.277 32 I C 0.805 176.926 176.117 0.007 0.000 1.169 32 I CA 0.625 61.922 61.300 -0.004 0.000 1.419 32 I CB 0.660 38.659 38.000 -0.002 0.000 1.331 32 I HN 0.602 nan 8.210 nan 0.000 0.458 33 S N -0.174 115.536 115.700 0.015 0.000 2.618 33 S HA 0.558 5.028 4.470 0.000 0.000 0.277 33 S C -0.807 173.818 174.600 0.042 0.000 1.138 33 S CA -0.490 57.732 58.200 0.037 0.000 0.844 33 S CB 3.109 66.339 63.200 0.050 0.000 1.127 33 S HN -0.150 nan 8.310 nan 0.000 0.474 34 V N 2.357 122.310 119.914 0.064 0.000 2.378 34 V HA 0.317 4.437 4.120 0.000 0.000 0.288 34 V C -0.217 175.965 176.094 0.147 0.000 1.016 34 V CA -0.693 61.648 62.300 0.069 0.000 0.840 34 V CB 0.803 32.605 31.823 -0.034 0.000 0.994 34 V HN 0.973 nan 8.190 nan 0.000 0.431 35 H N 4.040 123.148 119.070 0.064 0.000 3.125 35 H HA 0.313 4.869 4.556 0.000 0.000 0.310 35 H C 1.344 176.736 175.328 0.107 0.000 0.980 35 H CA 1.924 58.018 56.048 0.077 0.000 1.422 35 H CB 0.431 30.231 29.762 0.065 0.000 1.432 35 H HN 1.075 nan 8.280 nan 0.000 0.577 36 G N 3.272 111.861 108.800 -0.352 0.000 2.168 36 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 36 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 36 G C -0.152 174.754 174.900 0.010 0.000 0.977 36 G CA 0.473 45.453 45.100 -0.200 0.000 0.659 36 G HN 0.755 nan 8.290 nan 0.000 0.533 37 Y N 1.088 121.353 120.300 -0.058 0.000 2.334 37 Y HA 0.646 5.196 4.550 0.000 0.000 0.328 37 Y C 0.147 176.034 175.900 -0.021 0.000 1.130 37 Y CA -0.561 57.527 58.100 -0.020 0.000 1.163 37 Y CB 2.011 40.475 38.460 0.006 0.000 1.207 37 Y HN 0.321 nan 8.280 nan 0.000 0.471 38 S N 4.178 119.407 115.700 -0.785 0.000 2.736 38 S HA 0.616 5.086 4.470 0.000 0.000 0.285 38 S C -0.098 173.975 174.600 -0.877 0.000 1.163 38 S CA -0.122 57.734 58.200 -0.573 0.000 1.025 38 S CB 0.257 63.284 63.200 -0.289 0.000 1.030 38 S HN 1.156 nan 8.310 nan 0.000 0.486 39 G N 1.892 110.328 108.800 -0.606 0.000 2.735 39 G HA2 0.589 4.549 3.960 0.000 0.000 0.192 39 G HA3 0.589 4.549 3.960 0.000 0.000 0.192 39 G C -0.068 174.751 174.900 -0.135 0.000 1.547 39 G CA 0.011 44.921 45.100 -0.316 0.000 1.080 39 G HN 0.820 nan 8.290 nan 0.000 0.569 40 T N -1.492 113.048 114.554 -0.024 0.000 2.843 40 T HA 0.411 4.761 4.350 0.000 0.000 0.302 40 T C -0.812 173.899 174.700 0.019 0.000 1.232 40 T CA -0.675 61.419 62.100 -0.011 0.000 1.009 40 T CB 1.490 70.356 68.868 -0.003 0.000 1.254 40 T HN 0.493 nan 8.240 nan 0.000 0.504 41 K N 2.361 122.770 120.400 0.014 0.000 2.491 41 K HA -0.012 4.308 4.320 0.000 0.000 0.279 41 K C 0.328 176.952 176.600 0.040 0.000 1.026 41 K CA 0.673 56.975 56.287 0.025 0.000 1.070 41 K CB -0.005 32.504 32.500 0.015 0.000 0.887 41 K HN 0.680 nan 8.250 nan 0.000 0.481 42 N N 0.908 119.645 118.700 0.061 0.000 2.967 42 N HA -0.215 4.525 4.740 0.000 0.000 0.212 42 N C -0.326 175.260 175.510 0.127 0.000 0.884 42 N CA 1.102 54.204 53.050 0.086 0.000 1.030 42 N CB -0.887 37.632 38.487 0.052 0.000 1.018 42 N HN 0.722 nan 8.380 nan 0.000 0.596 43 R N 1.555 122.123 120.500 0.113 0.000 2.389 43 R HA 0.128 4.468 4.340 0.000 0.000 0.295 43 R C -0.601 175.856 176.300 0.261 0.000 1.075 43 R CA -0.217 55.959 56.100 0.127 0.000 1.005 43 R CB 0.339 30.705 30.300 0.111 0.000 0.987 43 R HN 0.054 nan 8.270 nan 0.000 0.452 44 H N 5.180 124.286 119.070 0.061 0.000 2.819 44 H HA 0.143 4.699 4.556 -0.000 0.000 0.303 44 H C -1.895 173.474 175.328 0.068 0.000 1.058 44 H CA -2.352 53.727 56.048 0.051 0.000 1.471 44 H CB 0.501 30.276 29.762 0.022 0.000 1.480 44 H HN 0.453 nan 8.280 nan 0.000 0.517 45 P HA -0.021 nan 4.420 nan 0.000 0.261 45 P C -0.189 177.042 177.300 -0.115 0.000 1.203 45 P CA -0.015 63.177 63.100 0.154 0.000 0.767 45 P CB 0.432 32.251 31.700 0.198 0.000 0.785 46 K N 2.477 122.660 120.400 -0.362 0.000 2.098 46 K HA 0.784 5.104 4.320 0.000 0.000 0.261 46 K C -0.580 175.793 176.600 -0.379 0.000 0.987 46 K CA -1.049 55.059 56.287 -0.298 0.000 0.916 46 K CB 1.424 33.811 32.500 -0.189 0.000 1.039 46 K HN 0.357 nan 8.250 nan 0.000 0.455 47 A N 1.220 123.926 122.820 -0.191 0.000 2.449 47 A HA 0.787 5.107 4.320 0.000 0.000 0.302 47 A C -0.712 176.826 177.584 -0.076 0.000 1.048 47 A CA -0.387 51.568 52.037 -0.137 0.000 0.708 47 A CB 2.009 20.951 19.000 -0.097 0.000 1.274 47 A HN 0.902 nan 8.150 nan 0.000 0.410 48 G N -0.394 108.377 108.800 -0.050 0.000 2.788 48 G HA2 0.564 4.524 3.960 0.000 0.000 0.293 48 G HA3 0.564 4.524 3.960 0.000 0.000 0.293 48 G C -0.896 173.998 174.900 -0.010 0.000 1.392 48 G CA -0.847 44.239 45.100 -0.023 0.000 0.810 48 G HN 1.198 nan 8.290 nan 0.000 0.508 49 L N 0.648 121.869 121.223 -0.004 0.000 2.601 49 L HA 0.357 4.697 4.340 0.000 0.000 0.277 49 L C 1.463 178.354 176.870 0.035 0.000 1.219 49 L CA 1.929 56.764 54.840 -0.008 0.000 0.915 49 L CB 0.364 42.421 42.059 -0.003 0.000 1.160 49 L HN 1.643 nan 8.230 nan 0.000 0.494 50 G N 2.422 111.261 108.800 0.065 0.000 2.175 50 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 50 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 50 G C -0.071 174.959 174.900 0.216 0.000 0.982 50 G CA 0.080 45.272 45.100 0.153 0.000 0.641 50 G HN 0.655 nan 8.290 nan 0.000 0.527 51 D N 0.388 120.865 120.400 0.127 0.000 2.225 51 D HA 0.474 5.114 4.640 0.000 0.000 0.249 51 D C 0.280 176.634 176.300 0.090 0.000 1.052 51 D CA -0.145 53.931 54.000 0.127 0.000 0.909 51 D CB 1.468 42.302 40.800 0.056 0.000 1.186 51 D HN 0.310 nan 8.370 nan 0.000 0.431 52 K N 2.145 122.616 120.400 0.118 0.000 2.234 52 K HA 0.451 4.771 4.320 0.000 0.000 0.277 52 K C -0.381 176.236 176.600 0.028 0.000 1.038 52 K CA -0.484 55.794 56.287 -0.014 0.000 0.888 52 K CB 0.430 32.906 32.500 -0.040 0.000 1.091 52 K HN 0.485 nan 8.250 nan 0.000 0.467 53 I N -0.072 120.481 120.570 -0.028 0.000 2.892 53 I HA 0.453 4.623 4.170 0.000 0.000 0.306 53 I C -0.515 175.595 176.117 -0.011 0.000 1.078 53 I CA -0.881 60.419 61.300 -0.000 0.000 1.032 53 I CB 2.262 40.249 38.000 -0.022 0.000 1.229 53 I HN 0.310 nan 8.210 nan 0.000 0.435 54 T N 3.397 117.958 114.554 0.012 0.000 2.889 54 T HA 0.614 4.965 4.350 0.000 0.000 0.291 54 T C -0.247 174.446 174.700 -0.011 0.000 0.995 54 T CA -0.324 61.778 62.100 0.004 0.000 1.092 54 T CB 1.699 70.581 68.868 0.023 0.000 0.954 54 T HN 0.444 nan 8.240 nan 0.000 0.506 55 V N 1.914 121.817 119.914 -0.019 0.000 3.087 55 V HA 0.698 4.818 4.120 0.000 0.000 0.306 55 V C -0.486 175.596 176.094 -0.020 0.000 1.187 55 V CA -0.968 61.318 62.300 -0.023 0.000 0.999 55 V CB 2.633 34.435 31.823 -0.035 0.000 1.049 55 V HN 1.011 nan 8.190 nan 0.000 0.431 56 S N 2.170 117.859 115.700 -0.019 0.000 2.503 56 S HA 0.743 5.213 4.470 0.000 0.000 0.301 56 S C -0.878 173.711 174.600 -0.018 0.000 1.087 56 S CA -0.642 57.548 58.200 -0.016 0.000 1.042 56 S CB 1.786 64.978 63.200 -0.013 0.000 1.043 56 S HN 0.552 nan 8.310 nan 0.000 0.489 57 V N 4.466 124.369 119.914 -0.017 0.000 2.427 57 V HA 0.218 4.338 4.120 0.000 0.000 0.268 57 V C 1.128 177.213 176.094 -0.015 0.000 1.046 57 V CA -0.072 62.217 62.300 -0.018 0.000 0.970 57 V CB 0.286 32.098 31.823 -0.018 0.000 1.001 57 V HN 1.139 nan 8.190 nan 0.000 0.476 58 T N 3.873 118.418 114.554 -0.015 0.000 2.866 58 T HA 0.110 4.460 4.350 0.000 0.000 0.250 58 T C 0.625 175.318 174.700 -0.011 0.000 1.033 58 T CA 0.771 62.864 62.100 -0.012 0.000 1.145 58 T CB 0.132 68.993 68.868 -0.012 0.000 0.866 58 T HN 0.510 nan 8.240 nan 0.000 0.434 59 K N 0.368 120.761 120.400 -0.012 0.000 2.316 59 K HA 0.625 4.945 4.320 0.000 0.000 0.251 59 K C -0.222 176.371 176.600 -0.011 0.000 0.934 59 K CA -0.621 55.660 56.287 -0.010 0.000 0.802 59 K CB 2.410 34.904 32.500 -0.009 0.000 1.171 59 K HN 0.380 nan 8.250 nan 0.000 0.426 60 G N 0.218 109.012 108.800 -0.010 0.000 2.352 60 G HA2 -0.011 3.949 3.960 0.000 0.000 0.283 60 G HA3 -0.011 3.949 3.960 0.000 0.000 0.283 60 G C -0.857 174.037 174.900 -0.009 0.000 1.308 60 G CA -0.808 44.285 45.100 -0.010 0.000 0.892 60 G HN 0.572 nan 8.290 nan 0.000 0.504 61 T N -0.356 114.193 114.554 -0.009 0.000 2.903 61 T HA 0.440 4.790 4.350 0.000 0.000 0.314 61 T C -1.282 173.413 174.700 -0.008 0.000 1.078 61 T CA -0.124 61.971 62.100 -0.008 0.000 1.114 61 T CB 1.467 70.330 68.868 -0.008 0.000 0.987 61 T HN 0.222 nan 8.240 nan 0.000 0.548 62 P HA -0.133 nan 4.420 nan 0.000 0.216 62 P C 1.673 178.969 177.300 -0.007 0.000 1.153 62 P CA 0.979 64.074 63.100 -0.007 0.000 0.858 62 P CB 0.086 31.783 31.700 -0.006 0.000 0.789 63 E N -1.283 118.912 120.200 -0.008 0.000 2.077 63 E HA -0.135 4.215 4.350 0.000 0.000 0.193 63 E C 1.897 178.491 176.600 -0.010 0.000 0.989 63 E CA 1.224 57.619 56.400 -0.008 0.000 0.800 63 E CB -0.591 29.104 29.700 -0.008 0.000 0.746 63 E HN 0.279 nan 8.360 nan 0.000 0.452 64 M N -0.041 119.552 119.600 -0.011 0.000 2.248 64 M HA 0.019 4.499 4.480 0.000 0.000 0.265 64 M C 1.241 177.533 176.300 -0.013 0.000 1.079 64 M CA 0.257 55.550 55.300 -0.013 0.000 1.150 64 M CB -0.548 32.044 32.600 -0.014 0.000 1.366 64 M HN -0.086 nan 8.290 nan 0.000 0.433 65 R N 1.245 121.738 120.500 -0.011 0.000 2.619 65 R HA -0.096 4.244 4.340 0.000 0.000 0.268 65 R C 0.406 176.700 176.300 -0.010 0.000 0.990 65 R CA 0.766 56.859 56.100 -0.011 0.000 1.092 65 R CB 0.308 30.602 30.300 -0.009 0.000 0.935 65 R HN 0.317 nan 8.270 nan 0.000 0.415 66 R N 0.341 120.834 120.500 -0.010 0.000 3.922 66 R HA -0.230 4.110 4.340 0.000 0.000 0.447 66 R C -0.447 175.847 176.300 -0.010 0.000 1.035 66 R CA 1.301 57.395 56.100 -0.010 0.000 1.289 66 R CB -0.965 29.331 30.300 -0.008 0.000 1.906 66 R HN 0.727 nan 8.270 nan 0.000 0.540 67 Q N 0.583 120.376 119.800 -0.012 0.000 2.299 67 Q HA 0.384 4.724 4.340 0.000 0.000 0.246 67 Q C -0.271 175.722 176.000 -0.013 0.000 0.935 67 Q CA -0.196 55.599 55.803 -0.012 0.000 0.887 67 Q CB 1.810 30.540 28.738 -0.014 0.000 1.223 67 Q HN -0.076 nan 8.270 nan 0.000 0.439 68 V N 4.780 124.687 119.914 -0.012 0.000 2.311 68 V HA 0.380 4.500 4.120 0.000 0.000 0.275 68 V C -0.252 175.834 176.094 -0.014 0.000 1.022 68 V CA -0.203 62.091 62.300 -0.011 0.000 0.830 68 V CB 0.267 32.087 31.823 -0.006 0.000 1.012 68 V HN 0.542 nan 8.190 nan 0.000 0.452 69 L N 3.381 124.592 121.223 -0.020 0.000 2.303 69 L HA 0.662 5.002 4.340 0.000 0.000 0.256 69 L C -0.077 176.772 176.870 -0.036 0.000 1.034 69 L CA -0.884 53.940 54.840 -0.028 0.000 0.832 69 L CB 2.381 44.421 42.059 -0.033 0.000 1.403 69 L HN 0.411 nan 8.230 nan 0.000 0.419 70 E N 0.188 120.359 120.200 -0.048 0.000 2.283 70 E HA 0.755 5.105 4.350 0.000 0.000 0.267 70 E C -0.818 175.724 176.600 -0.097 0.000 1.045 70 E CA -0.522 55.837 56.400 -0.067 0.000 0.884 70 E CB 1.975 31.627 29.700 -0.080 0.000 1.106 70 E HN 0.627 nan 8.360 nan 0.000 0.408 71 A N 1.044 123.790 122.820 -0.124 0.000 2.599 71 A HA 0.580 4.900 4.320 0.000 0.000 0.290 71 A C -1.581 175.870 177.584 -0.221 0.000 1.101 71 A CA -0.608 51.335 52.037 -0.156 0.000 0.674 71 A CB 1.500 20.434 19.000 -0.111 0.000 1.277 71 A HN 0.304 nan 8.150 nan 0.000 0.419 72 V N 0.965 120.719 119.914 -0.266 0.000 2.487 72 V HA 0.399 4.519 4.120 0.000 0.000 0.298 72 V C -0.264 175.718 176.094 -0.186 0.000 1.028 72 V CA -0.619 61.480 62.300 -0.336 0.000 0.860 72 V CB 1.685 33.136 31.823 -0.619 0.000 0.991 72 V HN 0.724 nan 8.190 nan 0.000 0.427 73 V N 6.278 126.122 119.914 -0.117 0.000 2.446 73 V HA 0.077 4.197 4.120 0.000 0.000 0.276 73 V C 0.978 177.014 176.094 -0.097 0.000 1.030 73 V CA 0.354 62.600 62.300 -0.092 0.000 1.033 73 V CB 0.975 32.762 31.823 -0.060 0.000 0.993 73 V HN 0.739 nan 8.190 nan 0.000 0.477 74 V N 5.223 125.051 119.914 -0.143 0.000 2.795 74 V HA 0.202 4.322 4.120 0.000 0.000 0.243 74 V C 0.925 176.789 176.094 -0.382 0.000 1.069 74 V CA 1.019 63.207 62.300 -0.187 0.000 1.089 74 V CB -0.034 31.694 31.823 -0.157 0.000 0.756 74 V HN 0.829 nan 8.190 nan 0.000 0.471 75 R N 0.432 120.675 120.500 -0.429 0.000 2.725 75 R HA 0.666 5.006 4.340 0.000 0.000 0.277 75 R C -1.223 174.875 176.300 -0.337 0.000 0.987 75 R CA -0.549 55.093 56.100 -0.764 0.000 0.901 75 R CB 2.153 32.016 30.300 -0.727 0.000 1.207 75 R HN 0.438 nan 8.270 nan 0.000 0.463 76 Q N 0.816 120.504 119.800 -0.187 0.000 2.418 76 Q HA 0.431 4.771 4.340 0.000 0.000 0.282 76 Q C -0.363 175.738 176.000 0.169 0.000 1.044 76 Q CA -1.043 54.770 55.803 0.017 0.000 0.813 76 Q CB 2.246 30.991 28.738 0.012 0.000 1.428 76 Q HN 0.470 nan 8.270 nan 0.000 0.402 77 R N 0.352 120.918 120.500 0.111 0.000 2.090 77 R HA 0.029 4.369 4.340 0.000 0.000 0.228 77 R C 0.174 176.528 176.300 0.091 0.000 1.110 77 R CA 0.707 56.873 56.100 0.111 0.000 0.973 77 R CB 0.019 30.358 30.300 0.066 0.000 0.869 77 R HN 0.421 nan 8.270 nan 0.000 0.440 78 K N 2.094 122.537 120.400 0.072 0.000 2.412 78 K HA 0.087 4.407 4.320 0.000 0.000 0.281 78 K C -2.459 174.184 176.600 0.072 0.000 1.027 78 K CA -2.000 54.319 56.287 0.054 0.000 0.989 78 K CB 0.648 33.170 32.500 0.037 0.000 0.935 78 K HN -0.218 nan 8.250 nan 0.000 0.475 79 P HA 0.045 nan 4.420 nan 0.000 0.268 79 P C -0.687 176.646 177.300 0.054 0.000 1.208 79 P CA 0.037 63.165 63.100 0.047 0.000 0.777 79 P CB 0.333 32.045 31.700 0.020 0.000 0.875 80 I N -1.634 118.972 120.570 0.060 0.000 2.785 80 I HA 0.668 4.838 4.170 0.000 0.000 0.302 80 I C -0.485 175.655 176.117 0.038 0.000 1.069 80 I CA -1.476 59.859 61.300 0.058 0.000 1.045 80 I CB 2.771 40.824 38.000 0.088 0.000 1.236 80 I HN 0.099 nan 8.210 nan 0.000 0.429 81 R N 4.123 124.641 120.500 0.031 0.000 2.338 81 R HA 0.526 4.866 4.340 0.000 0.000 0.317 81 R C -0.742 175.571 176.300 0.021 0.000 0.968 81 R CA -0.642 55.471 56.100 0.021 0.000 0.849 81 R CB 1.195 31.505 30.300 0.016 0.000 1.128 81 R HN 0.757 nan 8.270 nan 0.000 0.448 82 R N 4.201 124.710 120.500 0.015 0.000 2.532 82 R HA 0.205 4.545 4.340 0.000 0.000 0.272 82 R C -1.763 174.543 176.300 0.010 0.000 1.032 82 R CA -1.933 54.175 56.100 0.015 0.000 1.089 82 R CB 0.876 31.183 30.300 0.012 0.000 1.098 82 R HN 0.487 nan 8.270 nan 0.000 0.526 83 P HA -0.235 nan 4.420 nan 0.000 0.218 83 P C 0.316 177.618 177.300 0.004 0.000 1.150 83 P CA 1.514 64.618 63.100 0.007 0.000 0.841 83 P CB 0.065 31.769 31.700 0.006 0.000 0.784 84 D N -2.515 117.886 120.400 0.003 0.000 2.319 84 D HA 0.037 4.677 4.640 0.000 0.000 0.230 84 D C 1.356 177.656 176.300 0.000 0.000 1.094 84 D CA 0.694 54.694 54.000 0.001 0.000 0.856 84 D CB -0.500 40.300 40.800 -0.000 0.000 0.915 84 D HN 0.232 nan 8.370 nan 0.000 0.517 85 G N 0.609 109.410 108.800 0.002 0.000 2.304 85 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 85 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 85 G C 0.620 175.520 174.900 -0.001 0.000 1.014 85 G CA 0.502 45.603 45.100 0.001 0.000 0.619 85 G HN 0.454 nan 8.290 nan 0.000 0.525 86 T N 3.347 117.898 114.554 -0.004 0.000 2.940 86 T HA 0.461 4.811 4.350 0.000 0.000 0.309 86 T C 0.769 175.463 174.700 -0.009 0.000 1.056 86 T CA 0.046 62.141 62.100 -0.009 0.000 1.137 86 T CB 0.735 69.594 68.868 -0.014 0.000 0.976 86 T HN 0.338 nan 8.240 nan 0.000 0.547 87 R N 1.608 122.100 120.500 -0.014 0.000 2.536 87 R HA 0.686 5.026 4.340 0.000 0.000 0.279 87 R C -0.811 175.468 176.300 -0.035 0.000 1.001 87 R CA -0.632 55.460 56.100 -0.014 0.000 1.027 87 R CB 1.164 31.458 30.300 -0.010 0.000 1.096 87 R HN 0.381 nan 8.270 nan 0.000 0.502 88 V N 2.048 121.940 119.914 -0.037 0.000 2.760 88 V HA 0.474 4.594 4.120 0.000 0.000 0.309 88 V C -0.472 175.558 176.094 -0.107 0.000 1.077 88 V CA -0.937 61.300 62.300 -0.105 0.000 0.910 88 V CB 2.251 34.013 31.823 -0.103 0.000 1.008 88 V HN 0.784 nan 8.190 nan 0.000 0.424 89 K N 2.698 122.963 120.400 -0.226 0.000 2.512 89 K HA 0.801 5.121 4.320 0.000 0.000 0.263 89 K C -1.781 174.613 176.600 -0.343 0.000 0.966 89 K CA -0.765 55.446 56.287 -0.126 0.000 0.851 89 K CB 2.371 34.857 32.500 -0.022 0.000 1.395 89 K HN 0.287 nan 8.250 nan 0.000 0.440 90 F N 0.575 120.527 119.950 0.003 0.000 2.509 90 F HA 0.276 4.803 4.527 0.000 0.000 0.334 90 F C 1.788 177.589 175.800 0.001 0.000 1.060 90 F CA -0.928 57.074 58.000 0.003 0.000 0.997 90 F CB 1.308 40.310 39.000 0.003 0.000 1.271 90 F HN 0.775 nan 8.300 nan 0.000 0.488 91 E N 0.528 120.842 120.200 0.190 0.000 2.204 91 E HA -0.137 4.213 4.350 0.000 0.000 0.194 91 E C -0.379 176.278 176.600 0.095 0.000 0.989 91 E CA 1.244 57.706 56.400 0.103 0.000 0.824 91 E CB -0.125 29.622 29.700 0.079 0.000 0.756 91 E HN 0.791 nan 8.360 nan 0.000 0.477 92 D N -1.433 119.039 120.400 0.120 0.000 2.825 92 D HA 0.155 4.795 4.640 0.000 0.000 0.327 92 D C -0.763 175.563 176.300 0.043 0.000 1.277 92 D CA -0.741 53.298 54.000 0.065 0.000 0.950 92 D CB -0.125 40.698 40.800 0.037 0.000 1.438 92 D HN -0.197 nan 8.370 nan 0.000 0.526 93 N N -0.585 118.118 118.700 0.005 0.000 2.392 93 N HA 0.677 5.417 4.740 0.000 0.000 0.283 93 N C -1.024 174.456 175.510 -0.050 0.000 1.003 93 N CA -0.370 52.663 53.050 -0.029 0.000 0.892 93 N CB 1.794 40.271 38.487 -0.018 0.000 1.193 93 N HN 0.655 nan 8.380 nan 0.000 0.487 94 A N 0.836 123.601 122.820 -0.091 0.000 2.539 94 A HA 0.921 5.241 4.320 0.000 0.000 0.296 94 A C -1.398 176.123 177.584 -0.106 0.000 1.073 94 A CA -0.651 51.333 52.037 -0.088 0.000 0.700 94 A CB 1.717 20.665 19.000 -0.087 0.000 1.296 94 A HN 0.655 nan 8.150 nan 0.000 0.405 95 A N 0.194 122.961 122.820 -0.089 0.000 2.539 95 A HA 0.747 5.067 4.320 0.000 0.000 0.296 95 A C -1.378 176.150 177.584 -0.093 0.000 1.073 95 A CA -0.478 51.500 52.037 -0.099 0.000 0.700 95 A CB 1.477 20.422 19.000 -0.092 0.000 1.296 95 A HN 1.449 nan 8.150 nan 0.000 0.405 96 V N 2.711 122.559 119.914 -0.111 0.000 2.417 96 V HA 0.332 4.452 4.120 0.000 0.000 0.291 96 V C 0.074 176.098 176.094 -0.116 0.000 1.024 96 V CA -0.356 61.883 62.300 -0.101 0.000 0.861 96 V CB 1.404 33.167 31.823 -0.100 0.000 0.985 96 V HN 0.740 nan 8.190 nan 0.000 0.436 97 I N 4.816 125.332 120.570 -0.090 0.000 2.648 97 I HA 0.205 4.375 4.170 0.000 0.000 0.284 97 I C -0.046 176.010 176.117 -0.101 0.000 1.153 97 I CA 0.407 61.653 61.300 -0.090 0.000 1.426 97 I CB 0.878 38.840 38.000 -0.064 0.000 1.381 97 I HN 0.275 nan 8.210 nan 0.000 0.571 98 V N 4.998 124.842 119.914 -0.117 0.000 3.001 98 V HA 0.305 4.425 4.120 0.000 0.000 0.314 98 V C -0.295 175.746 176.094 -0.089 0.000 1.099 98 V CA -0.645 61.582 62.300 -0.122 0.000 0.989 98 V CB 2.319 34.022 31.823 -0.201 0.000 1.040 98 V HN 0.883 nan 8.190 nan 0.000 0.434 99 D N 0.822 121.180 120.400 -0.069 0.000 2.539 99 D HA 0.150 4.790 4.640 0.000 0.000 0.280 99 D C 0.908 177.181 176.300 -0.046 0.000 1.208 99 D CA -0.345 53.626 54.000 -0.048 0.000 1.088 99 D CB 0.849 41.629 40.800 -0.032 0.000 1.149 99 D HN 0.601 nan 8.370 nan 0.000 0.596 100 E N -0.961 119.221 120.200 -0.030 0.000 2.209 100 E HA -0.166 4.184 4.350 0.000 0.000 0.196 100 E C 0.675 177.265 176.600 -0.018 0.000 0.993 100 E CA 0.822 57.208 56.400 -0.023 0.000 0.819 100 E CB 0.019 29.713 29.700 -0.011 0.000 0.745 100 E HN 0.313 nan 8.360 nan 0.000 0.477 101 N N 0.628 119.320 118.700 -0.013 0.000 2.251 101 N HA 0.002 4.742 4.740 0.000 0.000 0.217 101 N C -0.701 174.815 175.510 0.010 0.000 1.124 101 N CA 0.286 53.337 53.050 0.001 0.000 0.843 101 N CB 0.674 39.164 38.487 0.004 0.000 1.024 101 N HN 0.205 nan 8.380 nan 0.000 0.501 102 E N 0.233 120.426 120.200 -0.012 0.000 2.971 102 E HA -0.147 4.203 4.350 0.000 0.000 0.278 102 E C -1.079 175.515 176.600 -0.010 0.000 1.009 102 E CA 0.655 57.047 56.400 -0.013 0.000 0.862 102 E CB -0.857 28.905 29.700 0.104 0.000 1.436 102 E HN 0.393 nan 8.360 nan 0.000 0.434 103 D N 1.320 121.710 120.400 -0.018 0.000 2.177 103 D HA 0.201 4.841 4.640 0.000 0.000 0.247 103 D C -2.095 174.183 176.300 -0.037 0.000 1.063 103 D CA -1.609 52.383 54.000 -0.013 0.000 0.867 103 D CB 0.978 41.774 40.800 -0.006 0.000 1.168 103 D HN -0.080 nan 8.370 nan 0.000 0.445 104 P HA -0.009 nan 4.420 nan 0.000 0.265 104 P C 0.594 177.871 177.300 -0.038 0.000 1.193 104 P CA -0.070 63.001 63.100 -0.048 0.000 0.765 104 P CB 1.387 33.065 31.700 -0.037 0.000 0.823 105 R N 2.627 123.100 120.500 -0.044 0.000 2.090 105 R HA 0.003 4.343 4.340 0.000 0.000 0.228 105 R C 1.360 177.644 176.300 -0.027 0.000 1.110 105 R CA 1.218 57.297 56.100 -0.034 0.000 0.973 105 R CB -0.452 29.825 30.300 -0.038 0.000 0.869 105 R HN 0.647 nan 8.270 nan 0.000 0.440 106 G N -1.373 107.410 108.800 -0.029 0.000 2.508 106 G HA2 0.125 4.085 3.960 0.000 0.000 0.278 106 G HA3 0.125 4.085 3.960 0.000 0.000 0.278 106 G C 0.183 175.072 174.900 -0.018 0.000 1.389 106 G CA -0.082 45.004 45.100 -0.022 0.000 1.050 106 G HN 0.184 nan 8.290 nan 0.000 0.522 107 T N -0.457 114.089 114.554 -0.014 0.000 2.999 107 T HA 0.239 4.589 4.350 0.000 0.000 0.247 107 T C 0.397 175.092 174.700 -0.009 0.000 1.012 107 T CA 0.473 62.567 62.100 -0.010 0.000 1.048 107 T CB 0.229 69.092 68.868 -0.008 0.000 1.020 107 T HN 0.499 nan 8.240 nan 0.000 0.478 108 E N 0.997 121.191 120.200 -0.010 0.000 2.248 108 E HA 0.538 4.888 4.350 0.000 0.000 0.267 108 E C -1.261 175.333 176.600 -0.011 0.000 0.877 108 E CA -0.516 55.879 56.400 -0.008 0.000 0.759 108 E CB 2.325 32.021 29.700 -0.005 0.000 1.182 108 E HN 0.154 nan 8.360 nan 0.000 0.418 109 L N 2.305 123.523 121.223 -0.009 0.000 2.343 109 L HA 0.491 4.831 4.340 0.000 0.000 0.275 109 L C -0.019 176.846 176.870 -0.007 0.000 1.056 109 L CA -0.769 54.064 54.840 -0.013 0.000 0.804 109 L CB 0.891 42.942 42.059 -0.012 0.000 1.203 109 L HN 0.338 nan 8.230 nan 0.000 0.440 110 K N 1.179 121.573 120.400 -0.010 0.000 2.164 110 K HA 0.683 5.003 4.320 0.000 0.000 0.258 110 K C 0.096 176.696 176.600 0.001 0.000 0.951 110 K CA -0.419 55.867 56.287 -0.003 0.000 0.844 110 K CB 1.921 34.418 32.500 -0.005 0.000 1.099 110 K HN 0.809 nan 8.250 nan 0.000 0.435 111 G N 2.760 111.568 108.800 0.013 0.000 2.860 111 G HA2 -0.187 3.773 3.960 0.000 0.000 0.553 111 G HA3 -0.187 3.773 3.960 0.000 0.000 0.553 111 G C -2.539 172.384 174.900 0.039 0.000 1.439 111 G CA -1.038 44.079 45.100 0.029 0.000 0.879 111 G HN 0.454 nan 8.290 nan 0.000 0.545 112 P HA 0.618 nan 4.420 nan 0.000 0.274 112 P C 0.085 177.435 177.300 0.083 0.000 1.260 112 P CA -0.162 63.003 63.100 0.108 0.000 0.793 112 P CB 0.811 32.621 31.700 0.184 0.000 1.048 113 I N -1.400 119.236 120.570 0.109 0.000 2.913 113 I HA 0.378 4.548 4.170 0.000 0.000 0.302 113 I C -0.262 175.934 176.117 0.132 0.000 1.246 113 I CA -1.416 59.905 61.300 0.035 0.000 1.010 113 I CB 2.246 40.255 38.000 0.015 0.000 1.259 113 I HN 0.311 nan 8.210 nan 0.000 0.434 114 A N 3.569 126.437 122.820 0.079 0.000 2.409 114 A HA 0.315 4.635 4.320 0.000 0.000 0.262 114 A C 1.245 178.897 177.584 0.114 0.000 1.113 114 A CA -0.341 51.816 52.037 0.199 0.000 0.790 114 A CB 0.260 19.363 19.000 0.172 0.000 1.046 114 A HN 0.948 nan 8.150 nan 0.000 0.496 115 R N 1.573 122.140 120.500 0.111 0.000 2.159 115 R HA -0.193 4.147 4.340 0.000 0.000 0.237 115 R C 0.739 177.070 176.300 0.052 0.000 1.131 115 R CA 2.113 58.254 56.100 0.069 0.000 0.982 115 R CB -0.300 30.034 30.300 0.056 0.000 0.868 115 R HN 0.707 nan 8.270 nan 0.000 0.453 116 E N 0.876 121.111 120.200 0.058 0.000 2.106 116 E HA -0.076 4.274 4.350 0.000 0.000 0.192 116 E C 2.005 178.622 176.600 0.028 0.000 0.984 116 E CA 1.316 57.737 56.400 0.036 0.000 0.806 116 E CB 0.041 29.767 29.700 0.043 0.000 0.750 116 E HN 0.150 nan 8.360 nan 0.000 0.458 117 V N 0.976 120.927 119.914 0.061 0.000 2.307 117 V HA -0.230 3.890 4.120 0.000 0.000 0.245 117 V C 2.257 178.419 176.094 0.112 0.000 1.045 117 V CA 1.676 64.044 62.300 0.112 0.000 1.024 117 V CB -0.846 31.048 31.823 0.118 0.000 0.651 117 V HN 0.345 nan 8.190 nan 0.000 0.449 118 A N -0.660 122.206 122.820 0.078 0.000 1.917 118 A HA -0.336 3.984 4.320 0.000 0.000 0.219 118 A C 2.280 179.883 177.584 0.033 0.000 1.182 118 A CA 2.313 54.389 52.037 0.065 0.000 0.633 118 A CB -0.588 18.442 19.000 0.049 0.000 0.819 118 A HN 0.577 nan 8.150 nan 0.000 0.448 119 Q N -0.600 119.203 119.800 0.004 0.000 2.079 119 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 119 Q C 2.380 178.326 176.000 -0.091 0.000 0.974 119 Q CA 1.702 57.487 55.803 -0.030 0.000 0.840 119 Q CB -0.158 28.564 28.738 -0.027 0.000 0.898 119 Q HN 0.735 nan 8.270 nan 0.000 0.430 120 R N -0.908 119.493 120.500 -0.164 0.000 2.062 120 R HA -0.048 4.292 4.340 0.000 0.000 0.229 120 R C 0.033 175.994 176.300 -0.566 0.000 1.128 120 R CA 0.875 56.724 56.100 -0.417 0.000 0.960 120 R CB 0.084 30.025 30.300 -0.598 0.000 0.855 120 R HN 0.082 nan 8.270 nan 0.000 0.432 121 F N 0.219 120.162 119.950 -0.012 0.000 2.319 121 F HA 0.347 4.874 4.527 -0.000 0.000 0.356 121 F C 1.275 177.067 175.800 -0.014 0.000 1.100 121 F CA -0.631 57.359 58.000 -0.018 0.000 1.220 121 F CB 1.447 40.432 39.000 -0.026 0.000 1.506 121 F HN 0.122 nan 8.300 nan 0.000 0.512 122 G N 0.967 109.822 108.800 0.090 0.000 2.476 122 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 122 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 122 G C 1.838 176.776 174.900 0.063 0.000 1.164 122 G CA 1.382 46.516 45.100 0.057 0.000 0.768 122 G HN 0.573 nan 8.290 nan 0.000 0.560 123 S N 0.086 115.828 115.700 0.070 0.000 2.399 123 S HA -0.066 4.404 4.470 0.000 0.000 0.231 123 S C 2.253 176.878 174.600 0.042 0.000 1.022 123 S CA 1.405 59.633 58.200 0.046 0.000 0.983 123 S CB -0.339 62.883 63.200 0.038 0.000 0.803 123 S HN 0.138 nan 8.310 nan 0.000 0.480 124 V N 2.353 122.306 119.914 0.065 0.000 2.427 124 V HA -0.047 4.073 4.120 0.000 0.000 0.248 124 V C 3.133 179.252 176.094 0.041 0.000 1.051 124 V CA 1.467 63.791 62.300 0.040 0.000 1.048 124 V CB -1.511 30.340 31.823 0.046 0.000 0.666 124 V HN 0.659 nan 8.190 nan 0.000 0.456 125 A N 0.931 123.787 122.820 0.060 0.000 1.858 125 A HA -0.158 4.162 4.320 0.000 0.000 0.216 125 A C 2.035 179.638 177.584 0.031 0.000 1.190 125 A CA 1.791 53.856 52.037 0.046 0.000 0.617 125 A CB -0.791 18.238 19.000 0.047 0.000 0.827 125 A HN 0.675 nan 8.150 nan 0.000 0.443 126 S N -1.077 114.640 115.700 0.028 0.000 3.593 126 S HA 0.547 5.017 4.470 0.000 0.000 0.224 126 S C 0.494 175.103 174.600 0.015 0.000 1.333 126 S CA 0.389 58.600 58.200 0.020 0.000 1.164 126 S CB -0.075 63.135 63.200 0.018 0.000 1.281 126 S HN 1.248 nan 8.310 nan 0.000 0.457 127 A N -0.190 122.638 122.820 0.014 0.000 2.604 127 A HA 0.675 4.995 4.320 0.000 0.000 0.157 127 A C 0.699 178.288 177.584 0.008 0.000 1.680 127 A CA 0.160 52.202 52.037 0.008 0.000 1.227 127 A CB -0.464 18.538 19.000 0.004 0.000 1.493 127 A HN 0.951 nan 8.150 nan 0.000 0.453 128 A N 0.763 123.592 122.820 0.014 0.000 2.454 128 A HA 0.513 4.833 4.320 0.000 0.000 0.260 128 A C 1.166 178.761 177.584 0.018 0.000 1.106 128 A CA 0.826 52.873 52.037 0.016 0.000 0.780 128 A CB -0.051 18.963 19.000 0.023 0.000 1.044 128 A HN 0.280 nan 8.150 nan 0.000 0.498 129 T N 2.680 117.244 114.554 0.017 0.000 2.732 129 T HA 0.034 4.384 4.350 0.000 0.000 0.261 129 T C 0.704 175.418 174.700 0.023 0.000 1.040 129 T CA 1.367 63.478 62.100 0.017 0.000 1.145 129 T CB -0.212 68.665 68.868 0.015 0.000 0.866 129 T HN 0.669 nan 8.240 nan 0.000 0.427 130 M N 0.876 120.495 119.600 0.031 0.000 2.311 130 M HA 0.499 4.979 4.480 0.000 0.000 0.325 130 M C -1.224 175.108 176.300 0.054 0.000 1.061 130 M CA -0.303 55.021 55.300 0.040 0.000 0.957 130 M CB 2.714 35.342 32.600 0.046 0.000 1.646 130 M HN -0.013 nan 8.290 nan 0.000 0.434 131 I N 3.623 124.225 120.570 0.054 0.000 2.466 131 I HA 0.377 4.547 4.170 0.000 0.000 0.279 131 I C -0.472 175.688 176.117 0.072 0.000 1.033 131 I CA -0.716 60.624 61.300 0.067 0.000 1.123 131 I CB 1.202 39.233 38.000 0.051 0.000 1.237 131 I HN 0.423 nan 8.210 nan 0.000 0.460 132 V N 0.000 119.978 119.914 0.107 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.349 62.300 0.082 0.000 1.235 132 V CB 0.000 31.866 31.823 0.072 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556