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 3cc7_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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 1.261 121.426 120.200 -0.059 0.000 2.373 2 E HA 0.505 4.855 4.350 0.000 0.000 0.267 2 E C -0.269 176.300 176.600 -0.052 0.000 1.032 2 E CA -0.069 56.295 56.400 -0.059 0.000 0.889 2 E CB 1.218 30.866 29.700 -0.088 0.000 0.984 2 E HN 0.593 nan 8.360 nan 0.000 0.425 3 A N 4.528 127.329 122.820 -0.031 0.000 2.555 3 A HA -0.049 4.271 4.320 0.000 0.000 0.233 3 A C 0.939 178.507 177.584 -0.026 0.000 1.060 3 A CA 0.113 52.139 52.037 -0.019 0.000 0.759 3 A CB 0.257 19.251 19.000 -0.010 0.000 0.995 3 A HN 0.895 nan 8.150 nan 0.000 0.506 4 L N 1.727 122.943 121.223 -0.011 0.000 2.162 4 L HA 0.152 4.492 4.340 0.000 0.000 0.205 4 L C 1.845 178.717 176.870 0.003 0.000 1.086 4 L CA 1.229 56.065 54.840 -0.005 0.000 0.778 4 L CB -0.299 41.770 42.059 0.016 0.000 0.928 4 L HN 1.241 nan 8.230 nan 0.000 0.446 5 G N 0.184 108.988 108.800 0.006 0.000 2.142 5 G HA2 -0.085 3.875 3.960 0.000 0.000 0.225 5 G HA3 -0.085 3.875 3.960 0.000 0.000 0.225 5 G C 0.030 174.941 174.900 0.018 0.000 1.015 5 G CA 0.122 45.227 45.100 0.009 0.000 0.716 5 G HN 0.693 nan 8.290 nan 0.000 0.508 6 A N -0.742 122.091 122.820 0.022 0.000 2.582 6 A HA 0.609 4.929 4.320 0.000 0.000 0.297 6 A C -1.142 176.461 177.584 0.031 0.000 1.059 6 A CA -0.443 51.612 52.037 0.029 0.000 0.705 6 A CB 1.011 20.036 19.000 0.042 0.000 1.279 6 A HN 0.152 nan 8.150 nan 0.000 0.404 7 D N 0.996 121.414 120.400 0.029 0.000 2.277 7 D HA 0.488 5.128 4.640 0.000 0.000 0.249 7 D C -0.305 176.017 176.300 0.035 0.000 1.134 7 D CA 0.420 54.437 54.000 0.029 0.000 0.863 7 D CB 1.526 42.340 40.800 0.024 0.000 1.143 7 D HN 0.288 nan 8.370 nan 0.000 0.458 8 V N 2.348 122.285 119.914 0.037 0.000 2.448 8 V HA 0.357 4.477 4.120 0.000 0.000 0.295 8 V C 0.334 176.447 176.094 0.032 0.000 1.025 8 V CA -0.778 61.546 62.300 0.040 0.000 0.859 8 V CB 1.958 33.806 31.823 0.043 0.000 0.988 8 V HN 0.457 nan 8.190 nan 0.000 0.431 9 T N 4.543 119.116 114.554 0.031 0.000 2.811 9 T HA 0.266 4.616 4.350 0.000 0.000 0.309 9 T C 0.046 174.756 174.700 0.017 0.000 1.005 9 T CA -0.273 61.840 62.100 0.023 0.000 0.955 9 T CB 0.386 69.267 68.868 0.022 0.000 0.970 9 T HN 0.702 nan 8.240 nan 0.000 0.496 10 Q N 1.633 121.435 119.800 0.004 0.000 2.320 10 Q HA 0.244 4.584 4.340 0.000 0.000 0.311 10 Q C 1.367 177.362 176.000 -0.009 0.000 1.083 10 Q CA 0.396 56.190 55.803 -0.015 0.000 1.001 10 Q CB 0.264 28.971 28.738 -0.052 0.000 1.074 10 Q HN 0.829 nan 8.270 nan 0.000 0.379 11 G N 2.863 111.661 108.800 -0.004 0.000 3.126 11 G HA2 0.269 4.229 3.960 0.000 0.000 0.224 11 G HA3 0.269 4.229 3.960 0.000 0.000 0.224 11 G C -0.085 174.812 174.900 -0.004 0.000 1.142 11 G CA -0.122 44.980 45.100 0.003 0.000 0.759 11 G HN 0.398 nan 8.290 nan 0.000 0.550 12 L N -0.326 120.885 121.223 -0.020 0.000 2.303 12 L HA 0.696 5.036 4.340 0.000 0.000 0.266 12 L C -0.392 176.461 176.870 -0.029 0.000 1.011 12 L CA -0.961 53.866 54.840 -0.022 0.000 0.818 12 L CB 2.216 44.256 42.059 -0.032 0.000 1.326 12 L HN -0.027 nan 8.230 nan 0.000 0.435 13 E N -0.010 120.182 120.200 -0.013 0.000 2.433 13 E HA 0.277 4.627 4.350 0.000 0.000 0.273 13 E C -1.400 175.192 176.600 -0.014 0.000 0.950 13 E CA -1.093 55.307 56.400 0.000 0.000 0.796 13 E CB 2.839 32.578 29.700 0.065 0.000 1.330 13 E HN 0.333 nan 8.360 nan 0.000 0.455 14 K N 0.216 120.607 120.400 -0.014 0.000 2.447 14 K HA 0.121 4.441 4.320 0.000 0.000 0.281 14 K C 0.581 177.160 176.600 -0.034 0.000 1.031 14 K CA 1.346 57.618 56.287 -0.025 0.000 1.019 14 K CB -0.058 32.429 32.500 -0.022 0.000 0.918 14 K HN 0.745 nan 8.250 nan 0.000 0.476 15 G N 2.191 110.973 108.800 -0.029 0.000 2.194 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 15 G C 0.025 174.913 174.900 -0.019 0.000 0.987 15 G CA 0.095 45.177 45.100 -0.029 0.000 0.635 15 G HN 0.626 nan 8.290 nan 0.000 0.520 16 S N 0.320 116.011 115.700 -0.016 0.000 2.572 16 S HA 0.555 5.025 4.470 0.000 0.000 0.279 16 S C 0.542 175.133 174.600 -0.015 0.000 1.341 16 S CA -0.032 58.161 58.200 -0.011 0.000 1.043 16 S CB 0.641 63.834 63.200 -0.011 0.000 0.887 16 S HN 0.402 nan 8.310 nan 0.000 0.516 17 L N 5.112 126.328 121.223 -0.012 0.000 2.265 17 L HA 0.567 4.907 4.340 0.000 0.000 0.289 17 L C 0.111 176.971 176.870 -0.016 0.000 1.033 17 L CA -0.382 54.450 54.840 -0.014 0.000 0.814 17 L CB 0.390 42.442 42.059 -0.010 0.000 1.203 17 L HN 0.603 nan 8.230 nan 0.000 0.423 18 I N -1.115 119.442 120.570 -0.022 0.000 3.170 18 I HA 0.625 4.795 4.170 0.000 0.000 0.312 18 I C -0.159 175.941 176.117 -0.029 0.000 1.085 18 I CA -0.725 60.559 61.300 -0.027 0.000 0.999 18 I CB 2.160 40.138 38.000 -0.037 0.000 1.233 18 I HN 0.223 nan 8.210 nan 0.000 0.467 19 T N 1.553 116.087 114.554 -0.032 0.000 2.845 19 T HA 0.186 4.536 4.350 0.000 0.000 0.288 19 T C -0.490 174.185 174.700 -0.042 0.000 0.980 19 T CA -0.231 61.850 62.100 -0.032 0.000 1.071 19 T CB 0.841 69.692 68.868 -0.027 0.000 0.941 19 T HN 0.666 nan 8.240 nan 0.000 0.487 20 C N 4.527 123.804 119.300 -0.038 0.000 2.168 20 C HA 0.626 5.086 4.460 0.000 0.000 0.333 20 C C 1.230 176.194 174.990 -0.042 0.000 1.106 20 C CA -0.979 58.013 59.018 -0.044 0.000 1.574 20 C CB -2.284 25.433 27.740 -0.039 0.000 2.055 20 C HN 0.954 nan 8.230 nan 0.000 0.473 21 A N 5.477 128.266 122.820 -0.051 0.000 3.052 21 A HA 0.458 4.778 4.320 0.000 0.000 0.266 21 A C 0.130 177.690 177.584 -0.040 0.000 1.855 21 A CA 0.282 52.292 52.037 -0.045 0.000 1.473 21 A CB -0.628 18.339 19.000 -0.055 0.000 1.038 21 A HN 1.014 nan 8.150 nan 0.000 0.619 22 D N -1.583 118.797 120.400 -0.033 0.000 2.738 22 D HA 0.097 4.737 4.640 0.000 0.000 0.308 22 D C -0.372 175.914 176.300 -0.023 0.000 1.311 22 D CA -0.435 53.547 54.000 -0.029 0.000 0.799 22 D CB -0.119 40.659 40.800 -0.036 0.000 1.332 22 D HN 0.037 nan 8.370 nan 0.000 0.441 23 N N -1.235 117.453 118.700 -0.020 0.000 2.279 23 N HA 0.036 4.776 4.740 0.000 0.000 0.226 23 N C 0.898 176.398 175.510 -0.017 0.000 1.126 23 N CA 0.417 53.457 53.050 -0.016 0.000 0.846 23 N CB -0.321 38.159 38.487 -0.013 0.000 1.050 23 N HN 0.537 nan 8.380 nan 0.000 0.502 24 T N -4.104 110.437 114.554 -0.021 0.000 2.929 24 T HA 0.130 4.480 4.350 0.000 0.000 0.271 24 T C 1.539 176.228 174.700 -0.018 0.000 1.085 24 T CA 1.295 63.383 62.100 -0.021 0.000 1.125 24 T CB -0.398 68.454 68.868 -0.026 0.000 0.874 24 T HN 0.447 nan 8.240 nan 0.000 0.494 25 G N 0.698 109.487 108.800 -0.017 0.000 2.229 25 G HA2 0.116 4.076 3.960 0.000 0.000 0.189 25 G HA3 0.116 4.076 3.960 0.000 0.000 0.189 25 G C 0.177 175.067 174.900 -0.016 0.000 1.000 25 G CA -0.203 44.888 45.100 -0.015 0.000 0.663 25 G HN 1.131 nan 8.290 nan 0.000 0.493 26 A N 0.386 123.194 122.820 -0.019 0.000 2.276 26 A HA 0.813 5.133 4.320 0.000 0.000 0.300 26 A C 1.101 178.672 177.584 -0.021 0.000 1.235 26 A CA 0.235 52.260 52.037 -0.021 0.000 0.867 26 A CB 0.520 19.505 19.000 -0.025 0.000 1.137 26 A HN 0.357 nan 8.150 nan 0.000 0.527 27 R N 1.155 121.644 120.500 -0.018 0.000 2.074 27 R HA 0.130 4.470 4.340 0.000 0.000 0.218 27 R C 0.447 176.736 176.300 -0.019 0.000 1.137 27 R CA 0.628 56.717 56.100 -0.017 0.000 0.998 27 R CB 0.250 30.542 30.300 -0.013 0.000 0.895 27 R HN 0.827 nan 8.270 nan 0.000 0.442 28 E N 1.096 121.285 120.200 -0.018 0.000 2.187 28 E HA 0.357 4.707 4.350 0.000 0.000 0.268 28 E C -1.247 175.340 176.600 -0.022 0.000 0.896 28 E CA -0.358 56.030 56.400 -0.019 0.000 0.766 28 E CB 1.283 30.974 29.700 -0.015 0.000 1.142 28 E HN 0.018 nan 8.360 nan 0.000 0.408 29 L N 3.496 124.703 121.223 -0.026 0.000 2.334 29 L HA 0.532 4.872 4.340 0.000 0.000 0.273 29 L C -0.197 176.658 176.870 -0.026 0.000 1.013 29 L CA -0.907 53.916 54.840 -0.028 0.000 0.816 29 L CB 1.819 43.855 42.059 -0.037 0.000 1.278 29 L HN 0.412 nan 8.230 nan 0.000 0.431 30 K N 1.905 122.290 120.400 -0.024 0.000 2.358 30 K HA 0.457 4.777 4.320 0.000 0.000 0.260 30 K C -1.141 175.446 176.600 -0.023 0.000 0.956 30 K CA -0.622 55.652 56.287 -0.022 0.000 0.834 30 K CB 1.840 34.329 32.500 -0.018 0.000 1.102 30 K HN 0.365 nan 8.250 nan 0.000 0.431 31 V N 6.768 126.667 119.914 -0.024 0.000 2.529 31 V HA 0.022 4.142 4.120 0.000 0.000 0.292 31 V C 1.298 177.381 176.094 -0.019 0.000 1.028 31 V CA 0.378 62.664 62.300 -0.024 0.000 1.074 31 V CB 0.623 32.429 31.823 -0.029 0.000 0.958 31 V HN 0.837 nan 8.190 nan 0.000 0.481 32 I N 2.123 122.686 120.570 -0.012 0.000 3.194 32 I HA 0.139 4.309 4.170 0.000 0.000 0.271 32 I C 0.867 176.987 176.117 0.005 0.000 1.150 32 I CA 0.684 61.980 61.300 -0.005 0.000 1.440 32 I CB 0.617 38.616 38.000 -0.002 0.000 1.276 32 I HN 0.617 nan 8.210 nan 0.000 0.457 33 S N -0.477 115.232 115.700 0.015 0.000 2.607 33 S HA 0.556 5.026 4.470 0.000 0.000 0.273 33 S C -0.898 173.727 174.600 0.041 0.000 1.148 33 S CA -0.495 57.726 58.200 0.036 0.000 0.833 33 S CB 3.032 66.262 63.200 0.050 0.000 1.130 33 S HN -0.169 nan 8.310 nan 0.000 0.470 34 V N 2.159 122.113 119.914 0.066 0.000 2.409 34 V HA 0.342 4.462 4.120 0.000 0.000 0.291 34 V C -0.295 175.890 176.094 0.151 0.000 1.020 34 V CA -0.687 61.657 62.300 0.073 0.000 0.848 34 V CB 1.061 32.866 31.823 -0.031 0.000 0.990 34 V HN 0.963 nan 8.190 nan 0.000 0.430 35 H N 3.815 122.926 119.070 0.068 0.000 3.034 35 H HA 0.347 4.903 4.556 0.000 0.000 0.324 35 H C 1.328 176.722 175.328 0.110 0.000 1.015 35 H CA 1.836 57.932 56.048 0.080 0.000 1.429 35 H CB 0.593 30.396 29.762 0.069 0.000 1.429 35 H HN 1.066 nan 8.280 nan 0.000 0.585 36 G N 3.347 111.936 108.800 -0.351 0.000 2.166 36 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 36 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 36 G C -0.177 174.735 174.900 0.020 0.000 0.986 36 G CA 0.590 45.579 45.100 -0.185 0.000 0.683 36 G HN 0.747 nan 8.290 nan 0.000 0.527 37 Y N 0.992 121.259 120.300 -0.054 0.000 2.334 37 Y HA 0.645 5.195 4.550 0.000 0.000 0.328 37 Y C 0.114 176.002 175.900 -0.020 0.000 1.130 37 Y CA -0.674 57.416 58.100 -0.017 0.000 1.163 37 Y CB 2.003 40.468 38.460 0.009 0.000 1.207 37 Y HN 0.238 nan 8.280 nan 0.000 0.471 38 S N 4.250 119.467 115.700 -0.806 0.000 2.733 38 S HA 0.619 5.089 4.470 0.000 0.000 0.294 38 S C 0.002 174.060 174.600 -0.904 0.000 1.149 38 S CA -0.141 57.701 58.200 -0.597 0.000 1.034 38 S CB 0.262 63.284 63.200 -0.297 0.000 1.015 38 S HN 1.150 nan 8.310 nan 0.000 0.486 39 G N 1.903 110.324 108.800 -0.632 0.000 2.735 39 G HA2 0.576 4.536 3.960 0.000 0.000 0.192 39 G HA3 0.576 4.536 3.960 0.000 0.000 0.192 39 G C -0.070 174.748 174.900 -0.136 0.000 1.547 39 G CA -0.002 44.907 45.100 -0.318 0.000 1.080 39 G HN 0.784 nan 8.290 nan 0.000 0.569 40 T N -1.565 112.975 114.554 -0.024 0.000 2.821 40 T HA 0.406 4.756 4.350 0.000 0.000 0.306 40 T C -0.800 173.911 174.700 0.018 0.000 1.313 40 T CA -0.670 61.423 62.100 -0.012 0.000 1.012 40 T CB 1.463 70.329 68.868 -0.004 0.000 1.298 40 T HN 0.530 nan 8.240 nan 0.000 0.502 41 K N 2.322 122.730 120.400 0.013 0.000 2.530 41 K HA -0.037 4.283 4.320 0.000 0.000 0.280 41 K C 0.367 176.991 176.600 0.039 0.000 1.004 41 K CA 0.784 57.085 56.287 0.024 0.000 1.071 41 K CB -0.003 32.505 32.500 0.014 0.000 0.876 41 K HN 0.673 nan 8.250 nan 0.000 0.487 42 N N 0.791 119.527 118.700 0.059 0.000 2.972 42 N HA -0.226 4.514 4.740 0.000 0.000 0.225 42 N C -0.361 175.223 175.510 0.123 0.000 0.883 42 N CA 1.179 54.278 53.050 0.083 0.000 1.010 42 N CB -0.928 37.589 38.487 0.049 0.000 1.052 42 N HN 0.727 nan 8.380 nan 0.000 0.598 43 R N 1.432 122.001 120.500 0.115 0.000 2.390 43 R HA 0.143 4.483 4.340 0.000 0.000 0.291 43 R C -0.615 175.851 176.300 0.276 0.000 1.070 43 R CA -0.260 55.920 56.100 0.134 0.000 1.014 43 R CB 0.362 30.730 30.300 0.113 0.000 1.007 43 R HN 0.055 nan 8.270 nan 0.000 0.466 44 H N 5.053 124.160 119.070 0.063 0.000 2.819 44 H HA 0.153 4.709 4.556 -0.000 0.000 0.303 44 H C -1.910 173.460 175.328 0.070 0.000 1.058 44 H CA -2.403 53.677 56.048 0.052 0.000 1.471 44 H CB 0.520 30.296 29.762 0.023 0.000 1.480 44 H HN 0.443 nan 8.280 nan 0.000 0.517 45 P HA -0.016 nan 4.420 nan 0.000 0.261 45 P C -0.170 177.046 177.300 -0.139 0.000 1.203 45 P CA -0.027 63.154 63.100 0.135 0.000 0.767 45 P CB 0.359 32.172 31.700 0.189 0.000 0.785 46 K N 2.447 122.617 120.400 -0.383 0.000 2.118 46 K HA 0.771 5.091 4.320 0.000 0.000 0.267 46 K C -0.627 175.743 176.600 -0.384 0.000 0.991 46 K CA -1.015 55.090 56.287 -0.304 0.000 0.916 46 K CB 1.469 33.859 32.500 -0.184 0.000 1.041 46 K HN 0.341 nan 8.250 nan 0.000 0.455 47 A N 1.630 124.334 122.820 -0.193 0.000 2.449 47 A HA 0.788 5.108 4.320 0.000 0.000 0.302 47 A C -0.675 176.865 177.584 -0.074 0.000 1.048 47 A CA -0.414 51.541 52.037 -0.138 0.000 0.708 47 A CB 1.997 20.936 19.000 -0.101 0.000 1.274 47 A HN 0.905 nan 8.150 nan 0.000 0.410 48 G N -0.384 108.388 108.800 -0.047 0.000 2.866 48 G HA2 0.579 4.539 3.960 0.000 0.000 0.289 48 G HA3 0.579 4.539 3.960 0.000 0.000 0.289 48 G C -0.866 174.030 174.900 -0.006 0.000 1.396 48 G CA -0.842 44.247 45.100 -0.019 0.000 0.848 48 G HN 1.306 nan 8.290 nan 0.000 0.515 49 L N 0.634 121.859 121.223 0.002 0.000 2.601 49 L HA 0.358 4.698 4.340 0.000 0.000 0.277 49 L C 1.470 178.365 176.870 0.042 0.000 1.219 49 L CA 2.268 57.108 54.840 0.001 0.000 0.915 49 L CB 0.350 42.419 42.059 0.017 0.000 1.160 49 L HN 1.710 nan 8.230 nan 0.000 0.494 50 G N 2.228 111.069 108.800 0.068 0.000 2.194 50 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 50 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 50 G C 0.015 175.049 174.900 0.224 0.000 0.987 50 G CA 0.086 45.283 45.100 0.161 0.000 0.635 50 G HN 0.655 nan 8.290 nan 0.000 0.520 51 D N 0.531 121.004 120.400 0.122 0.000 2.264 51 D HA 0.479 5.119 4.640 0.000 0.000 0.249 51 D C 0.339 176.684 176.300 0.075 0.000 1.070 51 D CA -0.016 54.055 54.000 0.118 0.000 0.912 51 D CB 1.472 42.302 40.800 0.050 0.000 1.193 51 D HN 0.360 nan 8.370 nan 0.000 0.427 52 K N 2.021 122.484 120.400 0.106 0.000 2.211 52 K HA 0.490 4.810 4.320 0.000 0.000 0.275 52 K C -0.506 176.112 176.600 0.030 0.000 1.024 52 K CA -0.533 55.747 56.287 -0.013 0.000 0.887 52 K CB 0.489 32.975 32.500 -0.023 0.000 1.084 52 K HN 0.489 nan 8.250 nan 0.000 0.463 53 I N -0.181 120.374 120.570 -0.024 0.000 2.785 53 I HA 0.435 4.605 4.170 0.000 0.000 0.302 53 I C -0.507 175.606 176.117 -0.007 0.000 1.069 53 I CA -0.875 60.427 61.300 0.004 0.000 1.045 53 I CB 2.293 40.280 38.000 -0.022 0.000 1.236 53 I HN 0.327 nan 8.210 nan 0.000 0.429 54 T N 3.349 117.914 114.554 0.017 0.000 2.910 54 T HA 0.538 4.888 4.350 0.000 0.000 0.293 54 T C -0.366 174.329 174.700 -0.009 0.000 1.015 54 T CA -0.220 61.885 62.100 0.008 0.000 1.094 54 T CB 1.656 70.539 68.868 0.026 0.000 0.968 54 T HN 0.458 nan 8.240 nan 0.000 0.521 55 V N 1.436 121.339 119.914 -0.018 0.000 3.114 55 V HA 0.732 4.852 4.120 0.000 0.000 0.308 55 V C -0.713 175.369 176.094 -0.020 0.000 1.168 55 V CA -0.684 61.602 62.300 -0.023 0.000 1.015 55 V CB 2.734 34.535 31.823 -0.036 0.000 1.050 55 V HN 0.861 nan 8.190 nan 0.000 0.433 56 S N 1.877 117.565 115.700 -0.020 0.000 2.500 56 S HA 0.690 5.160 4.470 0.000 0.000 0.301 56 S C -1.093 173.495 174.600 -0.019 0.000 1.092 56 S CA -0.485 57.705 58.200 -0.017 0.000 1.030 56 S CB 1.666 64.858 63.200 -0.015 0.000 1.031 56 S HN 0.564 nan 8.310 nan 0.000 0.483 57 V N 5.722 125.626 119.914 -0.018 0.000 2.368 57 V HA 0.242 4.362 4.120 0.000 0.000 0.266 57 V C 1.074 177.159 176.094 -0.015 0.000 1.045 57 V CA -0.017 62.272 62.300 -0.018 0.000 0.899 57 V CB 0.621 32.433 31.823 -0.018 0.000 1.006 57 V HN 1.082 nan 8.190 nan 0.000 0.470 58 T N 3.844 118.389 114.554 -0.016 0.000 2.901 58 T HA 0.121 4.471 4.350 0.000 0.000 0.252 58 T C 0.659 175.352 174.700 -0.012 0.000 1.035 58 T CA 0.769 62.861 62.100 -0.013 0.000 1.142 58 T CB 0.160 69.020 68.868 -0.013 0.000 0.869 58 T HN 0.486 nan 8.240 nan 0.000 0.442 59 K N 0.318 120.710 120.400 -0.013 0.000 2.318 59 K HA 0.623 4.943 4.320 0.000 0.000 0.249 59 K C -0.186 176.406 176.600 -0.012 0.000 0.942 59 K CA -0.616 55.664 56.287 -0.011 0.000 0.808 59 K CB 2.392 34.886 32.500 -0.010 0.000 1.189 59 K HN 0.366 nan 8.250 nan 0.000 0.428 60 G N 0.153 108.946 108.800 -0.011 0.000 2.350 60 G HA2 -0.048 3.912 3.960 0.000 0.000 0.282 60 G HA3 -0.048 3.912 3.960 0.000 0.000 0.282 60 G C -0.849 174.045 174.900 -0.010 0.000 1.314 60 G CA -0.762 44.331 45.100 -0.011 0.000 0.915 60 G HN 0.593 nan 8.290 nan 0.000 0.499 61 T N -0.364 114.184 114.554 -0.010 0.000 2.926 61 T HA 0.455 4.805 4.350 0.000 0.000 0.307 61 T C -1.140 173.555 174.700 -0.009 0.000 1.059 61 T CA -0.112 61.983 62.100 -0.009 0.000 1.122 61 T CB 1.462 70.324 68.868 -0.009 0.000 0.972 61 T HN 0.239 nan 8.240 nan 0.000 0.545 62 P HA -0.162 nan 4.420 nan 0.000 0.217 62 P C 1.651 178.946 177.300 -0.007 0.000 1.151 62 P CA 1.077 64.173 63.100 -0.007 0.000 0.849 62 P CB 0.103 31.799 31.700 -0.006 0.000 0.787 63 E N -1.382 118.813 120.200 -0.008 0.000 2.072 63 E HA -0.115 4.235 4.350 0.000 0.000 0.191 63 E C 1.913 178.507 176.600 -0.010 0.000 0.985 63 E CA 1.205 57.600 56.400 -0.008 0.000 0.801 63 E CB -0.608 29.087 29.700 -0.008 0.000 0.750 63 E HN 0.260 nan 8.360 nan 0.000 0.452 64 M N 0.110 119.704 119.600 -0.011 0.000 2.236 64 M HA -0.003 4.477 4.480 0.000 0.000 0.266 64 M C 1.204 177.496 176.300 -0.013 0.000 1.070 64 M CA 0.388 55.680 55.300 -0.013 0.000 1.137 64 M CB -0.652 31.939 32.600 -0.015 0.000 1.378 64 M HN -0.094 nan 8.290 nan 0.000 0.426 65 R N 1.121 121.615 120.500 -0.012 0.000 2.583 65 R HA -0.062 4.278 4.340 0.000 0.000 0.274 65 R C 0.464 176.757 176.300 -0.010 0.000 0.998 65 R CA 0.654 56.747 56.100 -0.011 0.000 1.081 65 R CB 0.311 30.605 30.300 -0.009 0.000 0.940 65 R HN 0.314 nan 8.270 nan 0.000 0.413 66 R N 0.448 120.942 120.500 -0.011 0.000 3.840 66 R HA -0.222 4.118 4.340 0.000 0.000 0.464 66 R C -0.433 175.861 176.300 -0.010 0.000 0.986 66 R CA 1.245 57.339 56.100 -0.010 0.000 1.305 66 R CB -0.941 29.354 30.300 -0.008 0.000 1.950 66 R HN 0.725 nan 8.270 nan 0.000 0.526 67 Q N 0.718 120.511 119.800 -0.011 0.000 2.306 67 Q HA 0.367 4.707 4.340 0.000 0.000 0.241 67 Q C -0.238 175.754 176.000 -0.013 0.000 0.948 67 Q CA -0.105 55.692 55.803 -0.011 0.000 0.886 67 Q CB 1.688 30.419 28.738 -0.013 0.000 1.227 67 Q HN -0.078 nan 8.270 nan 0.000 0.457 68 V N 4.722 124.630 119.914 -0.011 0.000 2.318 68 V HA 0.352 4.472 4.120 0.000 0.000 0.271 68 V C -0.176 175.911 176.094 -0.012 0.000 1.030 68 V CA -0.148 62.146 62.300 -0.010 0.000 0.844 68 V CB 0.244 32.064 31.823 -0.005 0.000 1.015 68 V HN 0.550 nan 8.190 nan 0.000 0.460 69 L N 3.429 124.641 121.223 -0.018 0.000 2.257 69 L HA 0.687 5.027 4.340 0.000 0.000 0.257 69 L C -0.067 176.784 176.870 -0.031 0.000 1.033 69 L CA -0.902 53.923 54.840 -0.025 0.000 0.835 69 L CB 2.115 44.155 42.059 -0.031 0.000 1.398 69 L HN 0.413 nan 8.230 nan 0.000 0.429 70 E N 0.068 120.242 120.200 -0.043 0.000 2.222 70 E HA 0.755 5.105 4.350 0.000 0.000 0.272 70 E C -0.986 175.559 176.600 -0.092 0.000 0.982 70 E CA -0.632 55.732 56.400 -0.060 0.000 0.842 70 E CB 2.275 31.935 29.700 -0.067 0.000 1.144 70 E HN 0.615 nan 8.360 nan 0.000 0.397 71 A N 1.529 124.280 122.820 -0.115 0.000 2.593 71 A HA 0.655 4.975 4.320 0.000 0.000 0.290 71 A C -1.446 176.007 177.584 -0.220 0.000 1.126 71 A CA -0.589 51.356 52.037 -0.153 0.000 0.695 71 A CB 1.604 20.537 19.000 -0.112 0.000 1.290 71 A HN 0.321 nan 8.150 nan 0.000 0.414 72 V N 0.755 120.502 119.914 -0.278 0.000 2.540 72 V HA 0.399 4.519 4.120 0.000 0.000 0.302 72 V C -0.341 175.624 176.094 -0.216 0.000 1.035 72 V CA -0.616 61.463 62.300 -0.368 0.000 0.873 72 V CB 1.738 33.127 31.823 -0.723 0.000 0.992 72 V HN 0.697 nan 8.190 nan 0.000 0.428 73 V N 6.010 125.840 119.914 -0.141 0.000 2.439 73 V HA 0.101 4.221 4.120 0.000 0.000 0.271 73 V C 0.911 176.937 176.094 -0.113 0.000 1.040 73 V CA 0.343 62.579 62.300 -0.107 0.000 1.002 73 V CB 1.108 32.889 31.823 -0.069 0.000 1.000 73 V HN 0.738 nan 8.190 nan 0.000 0.477 74 V N 5.383 125.202 119.914 -0.159 0.000 3.085 74 V HA 0.234 4.354 4.120 0.000 0.000 0.245 74 V C 0.880 176.734 176.094 -0.400 0.000 1.114 74 V CA 0.931 63.111 62.300 -0.200 0.000 1.108 74 V CB 0.034 31.756 31.823 -0.168 0.000 0.798 74 V HN 0.828 nan 8.190 nan 0.000 0.471 75 R N 0.391 120.629 120.500 -0.437 0.000 2.740 75 R HA 0.663 5.003 4.340 0.000 0.000 0.273 75 R C -1.335 174.768 176.300 -0.327 0.000 0.998 75 R CA -0.571 55.072 56.100 -0.762 0.000 0.900 75 R CB 2.205 32.072 30.300 -0.721 0.000 1.223 75 R HN 0.402 nan 8.270 nan 0.000 0.466 76 Q N 0.722 120.427 119.800 -0.158 0.000 2.391 76 Q HA 0.419 4.759 4.340 0.000 0.000 0.279 76 Q C -0.365 175.742 176.000 0.179 0.000 1.028 76 Q CA -1.031 54.792 55.803 0.033 0.000 0.836 76 Q CB 2.216 30.969 28.738 0.025 0.000 1.414 76 Q HN 0.465 nan 8.270 nan 0.000 0.397 77 R N 0.498 121.066 120.500 0.114 0.000 2.092 77 R HA 0.000 4.340 4.340 0.000 0.000 0.231 77 R C 0.221 176.576 176.300 0.091 0.000 1.119 77 R CA 0.883 57.050 56.100 0.111 0.000 0.970 77 R CB -0.014 30.325 30.300 0.065 0.000 0.864 77 R HN 0.449 nan 8.270 nan 0.000 0.440 78 K N 1.938 122.382 120.400 0.073 0.000 2.401 78 K HA 0.084 4.404 4.320 0.000 0.000 0.278 78 K C -2.452 174.191 176.600 0.071 0.000 1.018 78 K CA -1.873 54.447 56.287 0.055 0.000 0.981 78 K CB 0.661 33.184 32.500 0.039 0.000 0.933 78 K HN -0.223 nan 8.250 nan 0.000 0.477 79 P HA 0.092 nan 4.420 nan 0.000 0.270 79 P C -0.770 176.561 177.300 0.052 0.000 1.223 79 P CA -0.051 63.074 63.100 0.042 0.000 0.785 79 P CB 0.371 32.080 31.700 0.016 0.000 0.923 80 I N -2.109 118.493 120.570 0.054 0.000 2.785 80 I HA 0.669 4.839 4.170 0.000 0.000 0.302 80 I C -0.559 175.579 176.117 0.034 0.000 1.069 80 I CA -1.461 59.873 61.300 0.056 0.000 1.045 80 I CB 2.821 40.874 38.000 0.089 0.000 1.236 80 I HN 0.095 nan 8.210 nan 0.000 0.429 81 R N 3.944 124.462 120.500 0.029 0.000 2.346 81 R HA 0.541 4.881 4.340 0.000 0.000 0.311 81 R C -0.738 175.574 176.300 0.020 0.000 0.983 81 R CA -0.660 55.451 56.100 0.019 0.000 0.880 81 R CB 1.250 31.560 30.300 0.015 0.000 1.100 81 R HN 0.749 nan 8.270 nan 0.000 0.453 82 R N 4.040 124.548 120.500 0.014 0.000 2.532 82 R HA 0.217 4.557 4.340 0.000 0.000 0.272 82 R C -1.790 174.516 176.300 0.010 0.000 1.032 82 R CA -1.952 54.156 56.100 0.014 0.000 1.089 82 R CB 0.951 31.257 30.300 0.009 0.000 1.098 82 R HN 0.488 nan 8.270 nan 0.000 0.526 83 P HA -0.215 nan 4.420 nan 0.000 0.218 83 P C 0.415 177.717 177.300 0.004 0.000 1.146 83 P CA 1.420 64.525 63.100 0.007 0.000 0.820 83 P CB 0.080 31.784 31.700 0.007 0.000 0.778 84 D N -2.129 118.273 120.400 0.003 0.000 2.319 84 D HA 0.036 4.676 4.640 0.000 0.000 0.230 84 D C 1.383 177.682 176.300 -0.000 0.000 1.094 84 D CA 0.633 54.634 54.000 0.001 0.000 0.856 84 D CB -0.511 40.288 40.800 -0.001 0.000 0.915 84 D HN 0.222 nan 8.370 nan 0.000 0.517 85 G N 0.438 109.239 108.800 0.001 0.000 2.320 85 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 85 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 85 G C 0.629 175.528 174.900 -0.002 0.000 1.033 85 G CA 0.452 45.552 45.100 0.000 0.000 0.620 85 G HN 0.470 nan 8.290 nan 0.000 0.517 86 T N 3.494 118.045 114.554 -0.005 0.000 2.937 86 T HA 0.455 4.805 4.350 0.000 0.000 0.316 86 T C 0.712 175.405 174.700 -0.012 0.000 1.079 86 T CA 0.132 62.225 62.100 -0.011 0.000 1.131 86 T CB 0.767 69.625 68.868 -0.016 0.000 1.000 86 T HN 0.365 nan 8.240 nan 0.000 0.549 87 R N 1.447 121.936 120.500 -0.018 0.000 2.536 87 R HA 0.683 5.023 4.340 0.000 0.000 0.279 87 R C -0.865 175.410 176.300 -0.043 0.000 1.001 87 R CA -0.696 55.392 56.100 -0.019 0.000 1.027 87 R CB 1.277 31.567 30.300 -0.016 0.000 1.096 87 R HN 0.387 nan 8.270 nan 0.000 0.502 88 V N 2.455 122.340 119.914 -0.048 0.000 2.686 88 V HA 0.456 4.576 4.120 0.000 0.000 0.306 88 V C -0.413 175.601 176.094 -0.133 0.000 1.065 88 V CA -0.889 61.338 62.300 -0.122 0.000 0.894 88 V CB 2.142 33.895 31.823 -0.117 0.000 1.004 88 V HN 0.769 nan 8.190 nan 0.000 0.424 89 K N 3.034 123.284 120.400 -0.250 0.000 2.512 89 K HA 0.811 5.131 4.320 0.000 0.000 0.263 89 K C -1.719 174.659 176.600 -0.370 0.000 0.966 89 K CA -0.761 55.433 56.287 -0.155 0.000 0.851 89 K CB 2.422 34.901 32.500 -0.036 0.000 1.395 89 K HN 0.283 nan 8.250 nan 0.000 0.440 90 F N 0.440 120.391 119.950 0.003 0.000 2.557 90 F HA 0.277 4.804 4.527 0.000 0.000 0.336 90 F C 1.774 177.574 175.800 0.001 0.000 1.058 90 F CA -0.886 57.116 58.000 0.002 0.000 0.988 90 F CB 1.316 40.317 39.000 0.002 0.000 1.275 90 F HN 0.771 nan 8.300 nan 0.000 0.488 91 E N 0.508 120.828 120.200 0.200 0.000 2.204 91 E HA -0.126 4.224 4.350 0.000 0.000 0.194 91 E C -0.378 176.279 176.600 0.095 0.000 0.989 91 E CA 1.198 57.662 56.400 0.107 0.000 0.824 91 E CB -0.109 29.640 29.700 0.082 0.000 0.756 91 E HN 0.777 nan 8.360 nan 0.000 0.477 92 D N -1.277 119.193 120.400 0.116 0.000 2.752 92 D HA 0.154 4.794 4.640 0.000 0.000 0.313 92 D C -0.778 175.544 176.300 0.036 0.000 1.225 92 D CA -0.747 53.289 54.000 0.060 0.000 0.976 92 D CB -0.043 40.776 40.800 0.032 0.000 1.443 92 D HN -0.201 nan 8.370 nan 0.000 0.515 93 N N -0.538 118.163 118.700 0.001 0.000 2.446 93 N HA 0.649 5.389 4.740 0.000 0.000 0.265 93 N C -1.026 174.451 175.510 -0.055 0.000 0.975 93 N CA -0.371 52.660 53.050 -0.031 0.000 0.928 93 N CB 1.701 40.178 38.487 -0.018 0.000 1.160 93 N HN 0.628 nan 8.380 nan 0.000 0.495 94 A N 0.993 123.754 122.820 -0.098 0.000 2.539 94 A HA 0.922 5.242 4.320 0.000 0.000 0.296 94 A C -1.272 176.242 177.584 -0.116 0.000 1.073 94 A CA -0.651 51.328 52.037 -0.097 0.000 0.700 94 A CB 1.732 20.675 19.000 -0.095 0.000 1.296 94 A HN 0.632 nan 8.150 nan 0.000 0.405 95 A N 0.272 123.033 122.820 -0.098 0.000 2.556 95 A HA 0.764 5.084 4.320 0.000 0.000 0.294 95 A C -1.397 176.126 177.584 -0.103 0.000 1.091 95 A CA -0.500 51.471 52.037 -0.110 0.000 0.704 95 A CB 1.526 20.466 19.000 -0.101 0.000 1.300 95 A HN 1.421 nan 8.150 nan 0.000 0.406 96 V N 2.631 122.471 119.914 -0.123 0.000 2.409 96 V HA 0.316 4.436 4.120 0.000 0.000 0.291 96 V C 0.108 176.128 176.094 -0.123 0.000 1.020 96 V CA -0.331 61.902 62.300 -0.111 0.000 0.848 96 V CB 1.286 33.042 31.823 -0.112 0.000 0.990 96 V HN 0.759 nan 8.190 nan 0.000 0.430 97 I N 4.688 125.202 120.570 -0.094 0.000 2.813 97 I HA 0.169 4.339 4.170 0.000 0.000 0.287 97 I C -0.059 175.998 176.117 -0.100 0.000 1.196 97 I CA 0.577 61.824 61.300 -0.090 0.000 1.421 97 I CB 0.681 38.644 38.000 -0.063 0.000 1.365 97 I HN 0.278 nan 8.210 nan 0.000 0.591 98 V N 4.094 123.945 119.914 -0.106 0.000 3.049 98 V HA 0.236 4.356 4.120 0.000 0.000 0.309 98 V C -0.576 175.473 176.094 -0.075 0.000 1.148 98 V CA -0.746 61.490 62.300 -0.107 0.000 0.990 98 V CB 2.332 34.050 31.823 -0.175 0.000 1.039 98 V HN 0.912 nan 8.190 nan 0.000 0.430 99 D N 0.977 121.344 120.400 -0.056 0.000 2.507 99 D HA 0.143 4.783 4.640 0.000 0.000 0.280 99 D C 0.990 177.270 176.300 -0.034 0.000 1.219 99 D CA -0.214 53.764 54.000 -0.037 0.000 1.085 99 D CB 0.531 41.316 40.800 -0.024 0.000 1.134 99 D HN 0.616 nan 8.370 nan 0.000 0.583 100 E N -1.143 119.045 120.200 -0.020 0.000 2.153 100 E HA -0.166 4.184 4.350 0.000 0.000 0.194 100 E C 0.636 177.231 176.600 -0.009 0.000 0.988 100 E CA 0.814 57.206 56.400 -0.014 0.000 0.811 100 E CB 0.002 29.700 29.700 -0.005 0.000 0.746 100 E HN 0.313 nan 8.360 nan 0.000 0.466 101 N N 0.831 119.529 118.700 -0.004 0.000 2.314 101 N HA -0.009 4.731 4.740 0.000 0.000 0.200 101 N C -0.630 174.893 175.510 0.020 0.000 1.135 101 N CA 0.409 53.464 53.050 0.008 0.000 0.835 101 N CB 0.599 39.091 38.487 0.009 0.000 0.989 101 N HN 0.221 nan 8.380 nan 0.000 0.478 102 E N -0.123 120.081 120.200 0.007 0.000 3.070 102 E HA -0.144 4.206 4.350 0.000 0.000 0.285 102 E C -1.125 175.482 176.600 0.011 0.000 0.972 102 E CA 0.583 56.993 56.400 0.016 0.000 0.915 102 E CB -0.978 28.806 29.700 0.139 0.000 1.466 102 E HN 0.372 nan 8.360 nan 0.000 0.432 103 D N 1.475 121.872 120.400 -0.005 0.000 2.225 103 D HA 0.187 4.827 4.640 0.000 0.000 0.248 103 D C -2.125 174.157 176.300 -0.030 0.000 1.096 103 D CA -1.666 52.330 54.000 -0.006 0.000 0.863 103 D CB 0.886 41.685 40.800 -0.001 0.000 1.156 103 D HN -0.080 nan 8.370 nan 0.000 0.450 104 P HA -0.041 nan 4.420 nan 0.000 0.262 104 P C 0.702 177.980 177.300 -0.037 0.000 1.182 104 P CA 0.007 63.079 63.100 -0.047 0.000 0.761 104 P CB 1.318 32.996 31.700 -0.037 0.000 0.795 105 R N 3.075 123.549 120.500 -0.043 0.000 2.066 105 R HA -0.035 4.305 4.340 0.000 0.000 0.232 105 R C 1.351 177.635 176.300 -0.027 0.000 1.131 105 R CA 1.515 57.595 56.100 -0.034 0.000 0.955 105 R CB -0.631 29.646 30.300 -0.037 0.000 0.851 105 R HN 0.643 nan 8.270 nan 0.000 0.432 106 G N -1.406 107.377 108.800 -0.029 0.000 2.621 106 G HA2 0.118 4.078 3.960 0.000 0.000 0.271 106 G HA3 0.118 4.078 3.960 0.000 0.000 0.271 106 G C 0.242 175.131 174.900 -0.019 0.000 1.236 106 G CA -0.117 44.970 45.100 -0.023 0.000 0.958 106 G HN 0.253 nan 8.290 nan 0.000 0.512 107 T N -0.423 114.122 114.554 -0.015 0.000 3.040 107 T HA 0.195 4.545 4.350 0.000 0.000 0.252 107 T C 0.522 175.216 174.700 -0.010 0.000 1.064 107 T CA 0.718 62.812 62.100 -0.011 0.000 1.110 107 T CB 0.138 69.001 68.868 -0.008 0.000 0.921 107 T HN 0.509 nan 8.240 nan 0.000 0.480 108 E N 0.692 120.885 120.200 -0.012 0.000 2.272 108 E HA 0.525 4.875 4.350 0.000 0.000 0.269 108 E C -1.279 175.313 176.600 -0.014 0.000 0.877 108 E CA -0.509 55.885 56.400 -0.010 0.000 0.755 108 E CB 2.202 31.897 29.700 -0.007 0.000 1.192 108 E HN 0.152 nan 8.360 nan 0.000 0.422 109 L N 2.721 123.936 121.223 -0.013 0.000 2.307 109 L HA 0.461 4.801 4.340 0.000 0.000 0.282 109 L C -0.061 176.802 176.870 -0.012 0.000 1.051 109 L CA -0.681 54.149 54.840 -0.017 0.000 0.804 109 L CB 0.878 42.926 42.059 -0.018 0.000 1.197 109 L HN 0.327 nan 8.230 nan 0.000 0.431 110 K N 1.717 122.108 120.400 -0.016 0.000 2.138 110 K HA 0.672 4.992 4.320 0.000 0.000 0.263 110 K C 0.250 176.847 176.600 -0.006 0.000 0.965 110 K CA -0.327 55.954 56.287 -0.009 0.000 0.868 110 K CB 1.791 34.285 32.500 -0.011 0.000 1.083 110 K HN 0.801 nan 8.250 nan 0.000 0.443 111 G N 2.820 111.624 108.800 0.007 0.000 2.860 111 G HA2 -0.190 3.770 3.960 0.000 0.000 0.553 111 G HA3 -0.190 3.770 3.960 0.000 0.000 0.553 111 G C -2.537 172.380 174.900 0.028 0.000 1.439 111 G CA -1.033 44.079 45.100 0.020 0.000 0.879 111 G HN 0.464 nan 8.290 nan 0.000 0.545 112 P HA 0.629 nan 4.420 nan 0.000 0.275 112 P C 0.095 177.431 177.300 0.060 0.000 1.266 112 P CA -0.185 62.972 63.100 0.095 0.000 0.793 112 P CB 0.865 32.671 31.700 0.176 0.000 1.074 113 I N -1.447 119.177 120.570 0.090 0.000 3.095 113 I HA 0.449 4.619 4.170 0.000 0.000 0.310 113 I C -0.269 175.925 176.117 0.129 0.000 1.196 113 I CA -1.468 59.842 61.300 0.018 0.000 0.985 113 I CB 2.212 40.215 38.000 0.006 0.000 1.250 113 I HN 0.309 nan 8.210 nan 0.000 0.446 114 A N 2.462 125.332 122.820 0.082 0.000 2.331 114 A HA 0.392 4.712 4.320 0.000 0.000 0.283 114 A C 1.129 178.786 177.584 0.120 0.000 1.142 114 A CA -0.462 51.699 52.037 0.206 0.000 0.812 114 A CB 0.473 19.592 19.000 0.197 0.000 1.074 114 A HN 0.935 nan 8.150 nan 0.000 0.497 115 R N 1.194 121.763 120.500 0.114 0.000 2.120 115 R HA -0.172 4.168 4.340 0.000 0.000 0.234 115 R C 0.690 177.025 176.300 0.058 0.000 1.123 115 R CA 2.059 58.202 56.100 0.072 0.000 0.975 115 R CB -0.303 30.032 30.300 0.058 0.000 0.866 115 R HN 0.705 nan 8.270 nan 0.000 0.446 116 E N 1.009 121.248 120.200 0.066 0.000 2.106 116 E HA -0.081 4.269 4.350 0.000 0.000 0.192 116 E C 2.057 178.684 176.600 0.045 0.000 0.984 116 E CA 1.370 57.798 56.400 0.046 0.000 0.806 116 E CB -0.044 29.688 29.700 0.053 0.000 0.750 116 E HN 0.132 nan 8.360 nan 0.000 0.458 117 V N 1.069 121.030 119.914 0.078 0.000 2.358 117 V HA -0.245 3.875 4.120 0.000 0.000 0.246 117 V C 2.247 178.426 176.094 0.141 0.000 1.047 117 V CA 1.717 64.099 62.300 0.137 0.000 1.035 117 V CB -0.862 31.032 31.823 0.118 0.000 0.658 117 V HN 0.348 nan 8.190 nan 0.000 0.452 118 A N -0.680 122.194 122.820 0.090 0.000 1.908 118 A HA -0.312 4.008 4.320 0.000 0.000 0.218 118 A C 2.278 179.889 177.584 0.043 0.000 1.181 118 A CA 2.165 54.246 52.037 0.074 0.000 0.627 118 A CB -0.572 18.460 19.000 0.054 0.000 0.818 118 A HN 0.534 nan 8.150 nan 0.000 0.445 119 Q N -0.375 119.433 119.800 0.014 0.000 2.079 119 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 119 Q C 2.338 178.289 176.000 -0.083 0.000 0.974 119 Q CA 1.773 57.563 55.803 -0.022 0.000 0.840 119 Q CB -0.196 28.530 28.738 -0.020 0.000 0.898 119 Q HN 0.743 nan 8.270 nan 0.000 0.430 120 R N -1.051 119.360 120.500 -0.148 0.000 2.073 120 R HA -0.040 4.300 4.340 0.000 0.000 0.229 120 R C 0.059 176.008 176.300 -0.585 0.000 1.120 120 R CA 0.759 56.618 56.100 -0.402 0.000 0.967 120 R CB 0.115 30.084 30.300 -0.551 0.000 0.862 120 R HN 0.066 nan 8.270 nan 0.000 0.436 121 F N 0.185 120.128 119.950 -0.012 0.000 2.366 121 F HA 0.351 4.878 4.527 -0.000 0.000 0.357 121 F C 1.277 177.069 175.800 -0.014 0.000 1.107 121 F CA -0.645 57.345 58.000 -0.018 0.000 1.208 121 F CB 1.421 40.406 39.000 -0.026 0.000 1.464 121 F HN 0.090 nan 8.300 nan 0.000 0.501 122 G N 1.018 109.871 108.800 0.087 0.000 2.553 122 G HA2 -0.361 3.599 3.960 0.000 0.000 0.218 122 G HA3 -0.361 3.599 3.960 0.000 0.000 0.218 122 G C 1.834 176.772 174.900 0.063 0.000 1.195 122 G CA 1.392 46.526 45.100 0.056 0.000 0.779 122 G HN 0.560 nan 8.290 nan 0.000 0.577 123 S N 0.038 115.779 115.700 0.068 0.000 2.419 123 S HA -0.062 4.408 4.470 0.000 0.000 0.233 123 S C 2.227 176.853 174.600 0.043 0.000 1.016 123 S CA 1.401 59.629 58.200 0.047 0.000 0.974 123 S CB -0.286 62.938 63.200 0.039 0.000 0.786 123 S HN 0.144 nan 8.310 nan 0.000 0.492 124 V N 2.214 122.168 119.914 0.067 0.000 2.379 124 V HA -0.022 4.098 4.120 0.000 0.000 0.245 124 V C 3.112 179.230 176.094 0.040 0.000 1.044 124 V CA 1.446 63.770 62.300 0.039 0.000 1.036 124 V CB -1.437 30.411 31.823 0.041 0.000 0.664 124 V HN 0.645 nan 8.190 nan 0.000 0.453 125 A N 0.914 123.771 122.820 0.062 0.000 1.877 125 A HA -0.169 4.151 4.320 0.000 0.000 0.216 125 A C 2.140 179.743 177.584 0.031 0.000 1.186 125 A CA 1.909 53.974 52.037 0.047 0.000 0.620 125 A CB -0.790 18.240 19.000 0.051 0.000 0.822 125 A HN 0.686 nan 8.150 nan 0.000 0.443 126 S N -1.127 114.590 115.700 0.029 0.000 3.048 126 S HA 0.524 4.994 4.470 0.000 0.000 0.254 126 S C 0.631 175.240 174.600 0.015 0.000 1.084 126 S CA 0.469 58.681 58.200 0.020 0.000 1.195 126 S CB -0.089 63.122 63.200 0.018 0.000 0.870 126 S HN 1.104 nan 8.310 nan 0.000 0.483 127 A N -0.324 122.504 122.820 0.014 0.000 2.644 127 A HA 0.743 5.063 4.320 0.000 0.000 0.193 127 A C 0.777 178.365 177.584 0.006 0.000 1.464 127 A CA 0.220 52.261 52.037 0.007 0.000 1.095 127 A CB -0.195 18.806 19.000 0.002 0.000 1.405 127 A HN 0.845 nan 8.150 nan 0.000 0.558 128 A N 0.291 123.118 122.820 0.011 0.000 2.409 128 A HA 0.520 4.840 4.320 0.000 0.000 0.262 128 A C 1.089 178.682 177.584 0.015 0.000 1.113 128 A CA 0.709 52.754 52.037 0.013 0.000 0.790 128 A CB 0.109 19.121 19.000 0.020 0.000 1.046 128 A HN 0.194 nan 8.150 nan 0.000 0.496 129 T N 2.116 116.678 114.554 0.014 0.000 2.937 129 T HA 0.127 4.477 4.350 0.000 0.000 0.260 129 T C 0.551 175.264 174.700 0.021 0.000 1.051 129 T CA 1.281 63.391 62.100 0.015 0.000 1.141 129 T CB -0.227 68.649 68.868 0.013 0.000 0.879 129 T HN 0.655 nan 8.240 nan 0.000 0.459 130 M N 0.767 120.384 119.600 0.028 0.000 2.393 130 M HA 0.511 4.991 4.480 0.000 0.000 0.299 130 M C -1.486 174.845 176.300 0.051 0.000 1.103 130 M CA -0.417 54.906 55.300 0.038 0.000 0.910 130 M CB 3.156 35.782 32.600 0.044 0.000 1.659 130 M HN -0.073 nan 8.290 nan 0.000 0.445 131 I N 3.197 123.799 120.570 0.054 0.000 2.476 131 I HA 0.452 4.622 4.170 0.000 0.000 0.281 131 I C -0.601 175.561 176.117 0.074 0.000 1.040 131 I CA -0.742 60.598 61.300 0.067 0.000 1.094 131 I CB 1.550 39.581 38.000 0.052 0.000 1.219 131 I HN 0.407 nan 8.210 nan 0.000 0.450 132 V N 0.000 119.982 119.914 0.113 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.354 62.300 0.090 0.000 1.235 132 V CB 0.000 31.875 31.823 0.087 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556