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 3cc2_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 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.013 0.000 1.302 2 E N 1.246 121.404 120.200 -0.069 0.000 2.392 2 E HA 0.474 4.824 4.350 0.000 0.000 0.264 2 E C -0.349 176.215 176.600 -0.060 0.000 1.024 2 E CA -0.107 56.252 56.400 -0.068 0.000 0.903 2 E CB 1.187 30.829 29.700 -0.098 0.000 0.963 2 E HN 0.599 nan 8.360 nan 0.000 0.432 3 A N 4.776 127.574 122.820 -0.038 0.000 2.540 3 A HA -0.024 4.296 4.320 0.000 0.000 0.239 3 A C 1.046 178.610 177.584 -0.032 0.000 1.061 3 A CA 0.055 52.077 52.037 -0.024 0.000 0.758 3 A CB 0.244 19.235 19.000 -0.014 0.000 0.991 3 A HN 0.886 nan 8.150 nan 0.000 0.502 4 L N 2.309 123.521 121.223 -0.019 0.000 2.156 4 L HA 0.066 4.406 4.340 0.000 0.000 0.208 4 L C 1.881 178.749 176.870 -0.004 0.000 1.095 4 L CA 1.264 56.095 54.840 -0.014 0.000 0.770 4 L CB -0.371 41.691 42.059 0.006 0.000 0.914 4 L HN 1.224 nan 8.230 nan 0.000 0.439 5 G N 0.138 108.939 108.800 0.001 0.000 2.171 5 G HA2 -0.067 3.893 3.960 0.000 0.000 0.238 5 G HA3 -0.067 3.893 3.960 0.000 0.000 0.238 5 G C 0.018 174.926 174.900 0.015 0.000 1.039 5 G CA 0.148 45.251 45.100 0.005 0.000 0.759 5 G HN 0.728 nan 8.290 nan 0.000 0.501 6 A N -0.670 122.162 122.820 0.019 0.000 2.583 6 A HA 0.582 4.902 4.320 0.000 0.000 0.298 6 A C -0.946 176.655 177.584 0.029 0.000 1.055 6 A CA -0.402 51.651 52.037 0.028 0.000 0.714 6 A CB 0.973 19.997 19.000 0.040 0.000 1.277 6 A HN 0.180 nan 8.150 nan 0.000 0.406 7 D N 1.401 121.818 120.400 0.029 0.000 2.277 7 D HA 0.456 5.096 4.640 0.000 0.000 0.249 7 D C -0.526 175.796 176.300 0.036 0.000 1.134 7 D CA 0.295 54.313 54.000 0.030 0.000 0.863 7 D CB 1.898 42.713 40.800 0.025 0.000 1.143 7 D HN 0.245 nan 8.370 nan 0.000 0.458 8 V N 2.429 122.366 119.914 0.037 0.000 2.495 8 V HA 0.235 4.355 4.120 0.000 0.000 0.298 8 V C 0.410 176.524 176.094 0.034 0.000 1.031 8 V CA -0.627 61.697 62.300 0.040 0.000 0.871 8 V CB 2.036 33.884 31.823 0.042 0.000 0.988 8 V HN 0.466 nan 8.190 nan 0.000 0.432 9 T N 4.434 119.007 114.554 0.033 0.000 2.781 9 T HA 0.280 4.630 4.350 0.000 0.000 0.305 9 T C -0.036 174.676 174.700 0.020 0.000 1.001 9 T CA -0.308 61.808 62.100 0.026 0.000 0.950 9 T CB 0.526 69.409 68.868 0.025 0.000 0.955 9 T HN 0.679 nan 8.240 nan 0.000 0.471 10 Q N 1.633 121.438 119.800 0.009 0.000 2.262 10 Q HA 0.271 4.611 4.340 0.000 0.000 0.298 10 Q C 1.352 177.349 176.000 -0.006 0.000 1.083 10 Q CA 0.379 56.176 55.803 -0.009 0.000 0.962 10 Q CB 0.302 29.015 28.738 -0.042 0.000 1.104 10 Q HN 0.840 nan 8.270 nan 0.000 0.376 11 G N 2.857 111.656 108.800 -0.003 0.000 3.126 11 G HA2 0.279 4.239 3.960 0.000 0.000 0.224 11 G HA3 0.279 4.239 3.960 0.000 0.000 0.224 11 G C -0.119 174.779 174.900 -0.004 0.000 1.142 11 G CA -0.112 44.991 45.100 0.004 0.000 0.759 11 G HN 0.400 nan 8.290 nan 0.000 0.550 12 L N -0.343 120.868 121.223 -0.020 0.000 2.301 12 L HA 0.693 5.033 4.340 0.000 0.000 0.264 12 L C -0.404 176.446 176.870 -0.033 0.000 1.016 12 L CA -0.960 53.865 54.840 -0.025 0.000 0.821 12 L CB 2.294 44.332 42.059 -0.035 0.000 1.346 12 L HN -0.023 nan 8.230 nan 0.000 0.429 13 E N -0.041 120.146 120.200 -0.022 0.000 2.445 13 E HA 0.291 4.641 4.350 0.000 0.000 0.273 13 E C -1.399 175.181 176.600 -0.033 0.000 0.961 13 E CA -1.113 55.277 56.400 -0.016 0.000 0.807 13 E CB 2.695 32.421 29.700 0.043 0.000 1.362 13 E HN 0.331 nan 8.360 nan 0.000 0.453 14 K N 0.233 120.610 120.400 -0.038 0.000 2.412 14 K HA 0.159 4.479 4.320 0.000 0.000 0.284 14 K C 0.528 177.093 176.600 -0.058 0.000 1.046 14 K CA 1.271 57.530 56.287 -0.047 0.000 0.999 14 K CB -0.090 32.383 32.500 -0.045 0.000 0.941 14 K HN 0.736 nan 8.250 nan 0.000 0.474 15 G N 2.271 111.044 108.800 -0.045 0.000 2.218 15 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 15 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 15 G C -0.118 174.764 174.900 -0.031 0.000 0.994 15 G CA 0.035 45.109 45.100 -0.043 0.000 0.637 15 G HN 0.624 nan 8.290 nan 0.000 0.505 16 S N 0.724 116.408 115.700 -0.027 0.000 2.572 16 S HA 0.542 5.012 4.470 0.000 0.000 0.279 16 S C 0.468 175.056 174.600 -0.021 0.000 1.341 16 S CA 0.030 58.219 58.200 -0.019 0.000 1.043 16 S CB 0.945 64.135 63.200 -0.018 0.000 0.887 16 S HN 0.431 nan 8.310 nan 0.000 0.516 17 L N 4.387 125.600 121.223 -0.016 0.000 2.272 17 L HA 0.606 4.946 4.340 0.000 0.000 0.289 17 L C 0.030 176.890 176.870 -0.017 0.000 1.032 17 L CA -0.425 54.405 54.840 -0.017 0.000 0.810 17 L CB 0.418 42.469 42.059 -0.013 0.000 1.205 17 L HN 0.617 nan 8.230 nan 0.000 0.422 18 I N -1.176 119.380 120.570 -0.023 0.000 3.002 18 I HA 0.569 4.739 4.170 0.000 0.000 0.310 18 I C -0.139 175.962 176.117 -0.027 0.000 1.087 18 I CA -0.697 60.588 61.300 -0.026 0.000 1.017 18 I CB 2.260 40.239 38.000 -0.035 0.000 1.226 18 I HN 0.247 nan 8.210 nan 0.000 0.443 19 T N 2.185 116.722 114.554 -0.028 0.000 2.884 19 T HA 0.107 4.457 4.350 0.000 0.000 0.298 19 T C -0.332 174.346 174.700 -0.037 0.000 0.998 19 T CA -0.079 62.005 62.100 -0.028 0.000 1.124 19 T CB 0.528 69.383 68.868 -0.022 0.000 0.931 19 T HN 0.645 nan 8.240 nan 0.000 0.531 20 C N 4.639 123.919 119.300 -0.034 0.000 2.168 20 C HA 0.605 5.065 4.460 0.000 0.000 0.333 20 C C 1.249 176.217 174.990 -0.037 0.000 1.106 20 C CA -0.985 58.009 59.018 -0.040 0.000 1.574 20 C CB -2.112 25.607 27.740 -0.035 0.000 2.055 20 C HN 0.957 nan 8.230 nan 0.000 0.473 21 A N 5.232 128.025 122.820 -0.045 0.000 3.029 21 A HA 0.430 4.750 4.320 0.000 0.000 0.251 21 A C 0.187 177.750 177.584 -0.035 0.000 1.749 21 A CA 0.178 52.192 52.037 -0.038 0.000 1.386 21 A CB -0.640 18.332 19.000 -0.047 0.000 1.043 21 A HN 0.995 nan 8.150 nan 0.000 0.638 22 D N -1.662 118.720 120.400 -0.030 0.000 2.768 22 D HA 0.145 4.785 4.640 0.000 0.000 0.327 22 D C -0.378 175.909 176.300 -0.021 0.000 1.302 22 D CA -0.468 53.516 54.000 -0.027 0.000 0.897 22 D CB 0.044 40.823 40.800 -0.035 0.000 1.420 22 D HN 0.007 nan 8.370 nan 0.000 0.494 23 N N -1.117 117.571 118.700 -0.019 0.000 2.389 23 N HA 0.052 4.792 4.740 0.000 0.000 0.260 23 N C 0.584 176.084 175.510 -0.016 0.000 1.191 23 N CA 0.078 53.119 53.050 -0.015 0.000 0.885 23 N CB -0.088 38.392 38.487 -0.011 0.000 1.162 23 N HN 0.503 nan 8.380 nan 0.000 0.512 24 T N -4.310 110.232 114.554 -0.020 0.000 3.035 24 T HA 0.210 4.560 4.350 0.000 0.000 0.268 24 T C 1.483 176.173 174.700 -0.017 0.000 1.109 24 T CA 1.004 63.092 62.100 -0.020 0.000 1.119 24 T CB -0.250 68.603 68.868 -0.026 0.000 0.900 24 T HN 0.422 nan 8.240 nan 0.000 0.503 25 G N 0.828 109.618 108.800 -0.016 0.000 2.201 25 G HA2 0.049 4.009 3.960 0.000 0.000 0.212 25 G HA3 0.049 4.009 3.960 0.000 0.000 0.212 25 G C 0.186 175.077 174.900 -0.015 0.000 0.994 25 G CA -0.226 44.866 45.100 -0.014 0.000 0.644 25 G HN 1.155 nan 8.290 nan 0.000 0.508 26 A N 0.156 122.965 122.820 -0.018 0.000 2.274 26 A HA 0.822 5.142 4.320 0.000 0.000 0.309 26 A C 1.073 178.645 177.584 -0.020 0.000 1.226 26 A CA 0.222 52.247 52.037 -0.019 0.000 0.853 26 A CB 0.564 19.550 19.000 -0.024 0.000 1.146 26 A HN 0.357 nan 8.150 nan 0.000 0.518 27 R N 0.995 121.484 120.500 -0.017 0.000 2.123 27 R HA 0.145 4.485 4.340 0.000 0.000 0.209 27 R C 0.398 176.687 176.300 -0.018 0.000 1.078 27 R CA 0.585 56.676 56.100 -0.016 0.000 1.028 27 R CB 0.359 30.652 30.300 -0.012 0.000 0.939 27 R HN 0.833 nan 8.270 nan 0.000 0.463 28 E N 0.950 121.140 120.200 -0.018 0.000 2.222 28 E HA 0.396 4.746 4.350 0.000 0.000 0.267 28 E C -1.360 175.227 176.600 -0.022 0.000 0.884 28 E CA -0.426 55.962 56.400 -0.019 0.000 0.764 28 E CB 1.410 31.101 29.700 -0.015 0.000 1.169 28 E HN -0.015 nan 8.360 nan 0.000 0.413 29 L N 3.564 124.772 121.223 -0.025 0.000 2.362 29 L HA 0.518 4.858 4.340 0.000 0.000 0.271 29 L C -0.362 176.492 176.870 -0.026 0.000 1.002 29 L CA -0.914 53.909 54.840 -0.028 0.000 0.818 29 L CB 1.922 43.960 42.059 -0.035 0.000 1.298 29 L HN 0.417 nan 8.230 nan 0.000 0.420 30 K N 2.465 122.850 120.400 -0.025 0.000 2.307 30 K HA 0.481 4.801 4.320 0.000 0.000 0.263 30 K C -1.019 175.566 176.600 -0.026 0.000 0.973 30 K CA -0.599 55.674 56.287 -0.024 0.000 0.846 30 K CB 1.740 34.227 32.500 -0.021 0.000 1.100 30 K HN 0.377 nan 8.250 nan 0.000 0.438 31 V N 6.657 126.554 119.914 -0.028 0.000 2.585 31 V HA 0.020 4.140 4.120 0.000 0.000 0.296 31 V C 1.268 177.347 176.094 -0.026 0.000 1.035 31 V CA 0.406 62.689 62.300 -0.029 0.000 1.084 31 V CB 0.749 32.551 31.823 -0.035 0.000 0.953 31 V HN 0.840 nan 8.190 nan 0.000 0.483 32 I N 1.799 122.357 120.570 -0.019 0.000 3.812 32 I HA 0.170 4.340 4.170 0.000 0.000 0.292 32 I C 0.694 176.809 176.117 -0.003 0.000 1.206 32 I CA 0.579 61.871 61.300 -0.013 0.000 1.370 32 I CB 0.760 38.755 38.000 -0.008 0.000 1.328 32 I HN 0.626 nan 8.210 nan 0.000 0.453 33 S N -0.270 115.433 115.700 0.004 0.000 2.596 33 S HA 0.525 4.995 4.470 0.000 0.000 0.270 33 S C -0.881 173.736 174.600 0.028 0.000 1.155 33 S CA -0.511 57.703 58.200 0.023 0.000 0.827 33 S CB 3.056 66.279 63.200 0.038 0.000 1.130 33 S HN -0.172 nan 8.310 nan 0.000 0.467 34 V N 2.158 122.101 119.914 0.047 0.000 2.409 34 V HA 0.351 4.471 4.120 0.000 0.000 0.291 34 V C -0.143 176.035 176.094 0.141 0.000 1.020 34 V CA -0.677 61.661 62.300 0.063 0.000 0.848 34 V CB 1.027 32.828 31.823 -0.037 0.000 0.990 34 V HN 0.971 nan 8.190 nan 0.000 0.430 35 H N 3.775 122.887 119.070 0.069 0.000 3.034 35 H HA 0.355 4.911 4.556 0.000 0.000 0.324 35 H C 1.347 176.741 175.328 0.110 0.000 1.015 35 H CA 1.806 57.901 56.048 0.080 0.000 1.429 35 H CB 0.660 30.463 29.762 0.068 0.000 1.429 35 H HN 1.041 nan 8.280 nan 0.000 0.585 36 G N 3.158 111.728 108.800 -0.382 0.000 2.196 36 G HA2 -0.353 3.607 3.960 0.000 0.000 0.268 36 G HA3 -0.353 3.607 3.960 0.000 0.000 0.268 36 G C -0.053 174.856 174.900 0.016 0.000 0.975 36 G CA 0.640 45.638 45.100 -0.169 0.000 0.648 36 G HN 0.760 nan 8.290 nan 0.000 0.538 37 Y N 1.200 121.470 120.300 -0.050 0.000 2.310 37 Y HA 0.612 5.162 4.550 0.000 0.000 0.326 37 Y C 0.206 176.095 175.900 -0.020 0.000 1.151 37 Y CA -0.296 57.795 58.100 -0.015 0.000 1.195 37 Y CB 1.789 40.255 38.460 0.010 0.000 1.210 37 Y HN 0.235 nan 8.280 nan 0.000 0.483 38 S N 4.232 119.416 115.700 -0.860 0.000 2.677 38 S HA 0.619 5.089 4.470 0.000 0.000 0.283 38 S C 0.003 174.028 174.600 -0.959 0.000 1.159 38 S CA -0.119 57.706 58.200 -0.625 0.000 1.001 38 S CB 0.430 63.443 63.200 -0.312 0.000 1.032 38 S HN 1.131 nan 8.310 nan 0.000 0.487 39 G N 1.895 110.337 108.800 -0.597 0.000 3.229 39 G HA2 0.612 4.572 3.960 0.000 0.000 0.165 39 G HA3 0.612 4.572 3.960 0.000 0.000 0.165 39 G C -0.028 174.808 174.900 -0.107 0.000 1.753 39 G CA 0.104 45.048 45.100 -0.261 0.000 1.054 39 G HN 0.846 nan 8.290 nan 0.000 0.544 40 T N -1.508 113.044 114.554 -0.003 0.000 2.786 40 T HA 0.360 4.710 4.350 0.000 0.000 0.316 40 T C -1.116 173.599 174.700 0.025 0.000 1.503 40 T CA -0.660 61.439 62.100 -0.001 0.000 1.019 40 T CB 1.397 70.264 68.868 -0.001 0.000 1.415 40 T HN 0.515 nan 8.240 nan 0.000 0.496 41 K N 2.441 122.851 120.400 0.016 0.000 2.477 41 K HA -0.065 4.255 4.320 0.000 0.000 0.275 41 K C 0.446 177.066 176.600 0.033 0.000 1.054 41 K CA 1.006 57.307 56.287 0.024 0.000 1.135 41 K CB -0.052 32.456 32.500 0.013 0.000 0.854 41 K HN 0.663 nan 8.250 nan 0.000 0.484 42 N N 0.875 119.607 118.700 0.052 0.000 2.967 42 N HA -0.235 4.505 4.740 0.000 0.000 0.218 42 N C -0.225 175.332 175.510 0.080 0.000 0.870 42 N CA 1.223 54.312 53.050 0.066 0.000 1.030 42 N CB -0.917 37.589 38.487 0.030 0.000 1.027 42 N HN 0.731 nan 8.380 nan 0.000 0.603 43 R N 1.914 122.460 120.500 0.077 0.000 2.401 43 R HA 0.076 4.416 4.340 0.000 0.000 0.299 43 R C -0.539 175.889 176.300 0.214 0.000 1.064 43 R CA -0.157 55.991 56.100 0.080 0.000 1.000 43 R CB 0.301 30.656 30.300 0.093 0.000 0.973 43 R HN 0.053 nan 8.270 nan 0.000 0.438 44 H N 5.545 124.647 119.070 0.054 0.000 2.848 44 H HA 0.123 4.679 4.556 -0.000 0.000 0.317 44 H C -1.879 173.474 175.328 0.041 0.000 1.046 44 H CA -2.248 53.824 56.048 0.039 0.000 1.470 44 H CB 0.392 30.160 29.762 0.012 0.000 1.483 44 H HN 0.487 nan 8.280 nan 0.000 0.548 45 P HA 0.001 nan 4.420 nan 0.000 0.263 45 P C -0.211 176.975 177.300 -0.191 0.000 1.195 45 P CA 0.009 63.133 63.100 0.038 0.000 0.762 45 P CB 0.613 32.379 31.700 0.110 0.000 0.799 46 K N 2.070 122.180 120.400 -0.483 0.000 2.156 46 K HA 0.837 5.157 4.320 0.000 0.000 0.254 46 K C -0.926 175.447 176.600 -0.378 0.000 0.950 46 K CA -1.135 54.953 56.287 -0.331 0.000 0.849 46 K CB 1.977 34.357 32.500 -0.200 0.000 1.100 46 K HN 0.355 nan 8.250 nan 0.000 0.434 47 A N 1.535 124.242 122.820 -0.188 0.000 2.449 47 A HA 0.815 5.135 4.320 0.000 0.000 0.302 47 A C -0.684 176.859 177.584 -0.069 0.000 1.048 47 A CA -0.427 51.533 52.037 -0.127 0.000 0.708 47 A CB 1.944 20.887 19.000 -0.095 0.000 1.274 47 A HN 0.914 nan 8.150 nan 0.000 0.410 48 G N -0.383 108.392 108.800 -0.040 0.000 2.921 48 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 48 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 48 G C -0.913 173.983 174.900 -0.007 0.000 1.370 48 G CA -0.870 44.218 45.100 -0.018 0.000 0.847 48 G HN 1.193 nan 8.290 nan 0.000 0.532 49 L N 0.707 121.927 121.223 -0.005 0.000 2.601 49 L HA 0.345 4.685 4.340 0.000 0.000 0.277 49 L C 1.521 178.412 176.870 0.036 0.000 1.219 49 L CA 2.331 57.166 54.840 -0.009 0.000 0.915 49 L CB 0.369 42.424 42.059 -0.006 0.000 1.160 49 L HN 1.681 nan 8.230 nan 0.000 0.494 50 G N 2.182 111.023 108.800 0.069 0.000 2.213 50 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 50 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 50 G C 0.050 175.080 174.900 0.216 0.000 0.991 50 G CA 0.091 45.286 45.100 0.158 0.000 0.629 50 G HN 0.640 nan 8.290 nan 0.000 0.517 51 D N 0.548 121.024 120.400 0.126 0.000 2.264 51 D HA 0.463 5.103 4.640 0.000 0.000 0.249 51 D C 0.341 176.698 176.300 0.094 0.000 1.070 51 D CA -0.014 54.061 54.000 0.125 0.000 0.912 51 D CB 1.367 42.205 40.800 0.062 0.000 1.193 51 D HN 0.334 nan 8.370 nan 0.000 0.427 52 K N 2.259 122.728 120.400 0.116 0.000 2.234 52 K HA 0.424 4.744 4.320 0.000 0.000 0.277 52 K C -0.387 176.241 176.600 0.047 0.000 1.038 52 K CA -0.498 55.792 56.287 0.006 0.000 0.888 52 K CB 0.363 32.847 32.500 -0.026 0.000 1.091 52 K HN 0.471 nan 8.250 nan 0.000 0.467 53 I N 0.077 120.643 120.570 -0.008 0.000 2.740 53 I HA 0.456 4.626 4.170 0.000 0.000 0.303 53 I C -0.493 175.624 176.117 -0.001 0.000 1.044 53 I CA -0.821 60.485 61.300 0.011 0.000 1.064 53 I CB 2.265 40.254 38.000 -0.018 0.000 1.249 53 I HN 0.296 nan 8.210 nan 0.000 0.433 54 T N 3.951 118.515 114.554 0.017 0.000 2.889 54 T HA 0.630 4.980 4.350 0.000 0.000 0.291 54 T C -0.146 174.549 174.700 -0.009 0.000 0.995 54 T CA -0.285 61.819 62.100 0.008 0.000 1.092 54 T CB 1.598 70.480 68.868 0.023 0.000 0.954 54 T HN 0.459 nan 8.240 nan 0.000 0.506 55 V N 1.824 121.728 119.914 -0.017 0.000 3.159 55 V HA 0.745 4.865 4.120 0.000 0.000 0.308 55 V C -0.458 175.624 176.094 -0.020 0.000 1.190 55 V CA -1.113 61.174 62.300 -0.022 0.000 1.037 55 V CB 2.532 34.335 31.823 -0.033 0.000 1.060 55 V HN 1.001 nan 8.190 nan 0.000 0.437 56 S N 0.541 116.229 115.700 -0.020 0.000 2.536 56 S HA 0.790 5.260 4.470 0.000 0.000 0.298 56 S C -0.944 173.644 174.600 -0.020 0.000 1.083 56 S CA -0.722 57.467 58.200 -0.018 0.000 0.995 56 S CB 1.810 65.001 63.200 -0.015 0.000 1.058 56 S HN 0.566 nan 8.310 nan 0.000 0.488 57 V N 3.537 123.440 119.914 -0.018 0.000 2.408 57 V HA 0.256 4.376 4.120 0.000 0.000 0.267 57 V C 0.989 177.073 176.094 -0.016 0.000 1.047 57 V CA -0.183 62.105 62.300 -0.018 0.000 0.937 57 V CB 0.476 32.288 31.823 -0.018 0.000 0.999 57 V HN 1.143 nan 8.190 nan 0.000 0.472 58 T N 3.708 118.252 114.554 -0.016 0.000 2.983 58 T HA 0.132 4.482 4.350 0.000 0.000 0.250 58 T C 0.616 175.309 174.700 -0.012 0.000 1.037 58 T CA 0.751 62.843 62.100 -0.014 0.000 1.142 58 T CB 0.139 68.998 68.868 -0.014 0.000 0.876 58 T HN 0.506 nan 8.240 nan 0.000 0.455 59 K N 0.248 120.640 120.400 -0.013 0.000 2.371 59 K HA 0.619 4.939 4.320 0.000 0.000 0.251 59 K C -0.214 176.379 176.600 -0.012 0.000 0.934 59 K CA -0.641 55.639 56.287 -0.011 0.000 0.798 59 K CB 2.527 35.021 32.500 -0.011 0.000 1.204 59 K HN 0.306 nan 8.250 nan 0.000 0.427 60 G N 0.192 108.985 108.800 -0.011 0.000 2.339 60 G HA2 -0.042 3.918 3.960 0.000 0.000 0.275 60 G HA3 -0.042 3.918 3.960 0.000 0.000 0.275 60 G C -0.896 173.999 174.900 -0.010 0.000 1.323 60 G CA -0.709 44.384 45.100 -0.011 0.000 0.927 60 G HN 0.585 nan 8.290 nan 0.000 0.486 61 T N -0.106 114.443 114.554 -0.010 0.000 2.926 61 T HA 0.465 4.815 4.350 0.000 0.000 0.307 61 T C -1.142 173.553 174.700 -0.008 0.000 1.059 61 T CA -0.126 61.969 62.100 -0.009 0.000 1.122 61 T CB 1.500 70.363 68.868 -0.009 0.000 0.972 61 T HN 0.233 nan 8.240 nan 0.000 0.545 62 P HA -0.184 nan 4.420 nan 0.000 0.217 62 P C 1.673 178.969 177.300 -0.007 0.000 1.158 62 P CA 1.201 64.297 63.100 -0.007 0.000 0.887 62 P CB 0.085 31.781 31.700 -0.006 0.000 0.792 63 E N -1.385 118.810 120.200 -0.008 0.000 2.110 63 E HA -0.132 4.218 4.350 0.000 0.000 0.193 63 E C 1.902 178.497 176.600 -0.009 0.000 0.988 63 E CA 1.172 57.567 56.400 -0.008 0.000 0.804 63 E CB -0.607 29.088 29.700 -0.008 0.000 0.745 63 E HN 0.282 nan 8.360 nan 0.000 0.458 64 M N 0.248 119.842 119.600 -0.010 0.000 2.288 64 M HA 0.009 4.489 4.480 0.000 0.000 0.266 64 M C 1.054 177.347 176.300 -0.013 0.000 1.072 64 M CA 0.466 55.759 55.300 -0.013 0.000 1.132 64 M CB -0.512 32.080 32.600 -0.014 0.000 1.386 64 M HN -0.104 nan 8.290 nan 0.000 0.432 65 R N 0.811 121.304 120.500 -0.011 0.000 2.640 65 R HA -0.029 4.311 4.340 0.000 0.000 0.270 65 R C 0.595 176.889 176.300 -0.010 0.000 1.024 65 R CA 0.466 56.560 56.100 -0.011 0.000 1.085 65 R CB 0.340 30.634 30.300 -0.009 0.000 0.963 65 R HN 0.295 nan 8.270 nan 0.000 0.426 66 R N -0.083 120.411 120.500 -0.011 0.000 3.884 66 R HA -0.244 4.096 4.340 0.000 0.000 0.464 66 R C -0.367 175.927 176.300 -0.010 0.000 0.963 66 R CA 1.257 57.350 56.100 -0.010 0.000 1.408 66 R CB -0.973 29.322 30.300 -0.008 0.000 2.054 66 R HN 0.701 nan 8.270 nan 0.000 0.522 67 Q N 0.889 120.682 119.800 -0.011 0.000 2.373 67 Q HA 0.315 4.655 4.340 0.000 0.000 0.255 67 Q C -0.284 175.708 176.000 -0.013 0.000 0.980 67 Q CA 0.060 55.856 55.803 -0.011 0.000 0.882 67 Q CB 1.533 30.263 28.738 -0.013 0.000 1.249 67 Q HN -0.067 nan 8.270 nan 0.000 0.438 68 V N 5.193 125.100 119.914 -0.011 0.000 2.311 68 V HA 0.355 4.475 4.120 0.000 0.000 0.275 68 V C -0.121 175.966 176.094 -0.012 0.000 1.022 68 V CA -0.161 62.133 62.300 -0.010 0.000 0.830 68 V CB 0.341 32.160 31.823 -0.006 0.000 1.012 68 V HN 0.561 nan 8.190 nan 0.000 0.452 69 L N 3.319 124.532 121.223 -0.017 0.000 2.230 69 L HA 0.693 5.033 4.340 0.000 0.000 0.255 69 L C -0.046 176.808 176.870 -0.027 0.000 1.039 69 L CA -0.933 53.894 54.840 -0.022 0.000 0.846 69 L CB 2.006 44.047 42.059 -0.029 0.000 1.419 69 L HN 0.403 nan 8.230 nan 0.000 0.435 70 E N -0.147 120.030 120.200 -0.037 0.000 2.222 70 E HA 0.769 5.119 4.350 0.000 0.000 0.272 70 E C -1.003 175.546 176.600 -0.084 0.000 0.982 70 E CA -0.588 55.781 56.400 -0.051 0.000 0.842 70 E CB 2.225 31.892 29.700 -0.055 0.000 1.144 70 E HN 0.622 nan 8.360 nan 0.000 0.397 71 A N 1.266 124.021 122.820 -0.108 0.000 2.588 71 A HA 0.646 4.966 4.320 0.000 0.000 0.290 71 A C -1.590 175.869 177.584 -0.209 0.000 1.136 71 A CA -0.573 51.376 52.037 -0.147 0.000 0.681 71 A CB 1.556 20.493 19.000 -0.106 0.000 1.282 71 A HN 0.314 nan 8.150 nan 0.000 0.421 72 V N 0.751 120.509 119.914 -0.260 0.000 2.531 72 V HA 0.400 4.520 4.120 0.000 0.000 0.301 72 V C -0.411 175.573 176.094 -0.183 0.000 1.034 72 V CA -0.607 61.498 62.300 -0.324 0.000 0.865 72 V CB 1.774 33.196 31.823 -0.669 0.000 0.995 72 V HN 0.733 nan 8.190 nan 0.000 0.424 73 V N 6.152 126.000 119.914 -0.110 0.000 2.421 73 V HA 0.085 4.205 4.120 0.000 0.000 0.271 73 V C 0.989 177.024 176.094 -0.097 0.000 1.031 73 V CA 0.329 62.574 62.300 -0.091 0.000 1.032 73 V CB 0.975 32.761 31.823 -0.061 0.000 1.009 73 V HN 0.737 nan 8.190 nan 0.000 0.477 74 V N 5.333 125.160 119.914 -0.144 0.000 2.825 74 V HA 0.185 4.305 4.120 0.000 0.000 0.246 74 V C 0.962 176.824 176.094 -0.386 0.000 1.068 74 V CA 1.114 63.303 62.300 -0.185 0.000 1.088 74 V CB -0.074 31.658 31.823 -0.151 0.000 0.733 74 V HN 0.832 nan 8.190 nan 0.000 0.468 75 R N 0.292 120.529 120.500 -0.439 0.000 2.740 75 R HA 0.661 5.001 4.340 0.000 0.000 0.273 75 R C -1.218 174.864 176.300 -0.364 0.000 0.998 75 R CA -0.562 55.063 56.100 -0.792 0.000 0.900 75 R CB 2.141 32.011 30.300 -0.717 0.000 1.223 75 R HN 0.401 nan 8.270 nan 0.000 0.466 76 Q N 1.056 120.724 119.800 -0.220 0.000 2.391 76 Q HA 0.403 4.743 4.340 0.000 0.000 0.279 76 Q C -0.431 175.667 176.000 0.164 0.000 1.028 76 Q CA -0.998 54.808 55.803 0.006 0.000 0.836 76 Q CB 2.189 30.929 28.738 0.004 0.000 1.414 76 Q HN 0.505 nan 8.270 nan 0.000 0.397 77 R N 0.644 121.211 120.500 0.112 0.000 2.092 77 R HA -0.008 4.332 4.340 0.000 0.000 0.231 77 R C 0.247 176.604 176.300 0.096 0.000 1.119 77 R CA 0.918 57.087 56.100 0.114 0.000 0.970 77 R CB -0.054 30.287 30.300 0.068 0.000 0.864 77 R HN 0.444 nan 8.270 nan 0.000 0.440 78 K N 2.016 122.461 120.400 0.075 0.000 2.401 78 K HA 0.066 4.386 4.320 0.000 0.000 0.278 78 K C -2.429 174.217 176.600 0.077 0.000 1.018 78 K CA -1.732 54.590 56.287 0.058 0.000 0.981 78 K CB 0.577 33.101 32.500 0.041 0.000 0.933 78 K HN -0.220 nan 8.250 nan 0.000 0.477 79 P HA 0.077 nan 4.420 nan 0.000 0.269 79 P C -0.771 176.565 177.300 0.061 0.000 1.217 79 P CA 0.002 63.134 63.100 0.053 0.000 0.783 79 P CB 0.353 32.069 31.700 0.026 0.000 0.898 80 I N -2.247 118.362 120.570 0.064 0.000 2.730 80 I HA 0.656 4.826 4.170 0.000 0.000 0.298 80 I C -0.694 175.448 176.117 0.042 0.000 1.089 80 I CA -1.464 59.874 61.300 0.063 0.000 1.041 80 I CB 2.875 40.932 38.000 0.095 0.000 1.235 80 I HN 0.105 nan 8.210 nan 0.000 0.423 81 R N 4.300 124.820 120.500 0.034 0.000 2.346 81 R HA 0.556 4.896 4.340 0.000 0.000 0.311 81 R C -0.801 175.514 176.300 0.024 0.000 0.983 81 R CA -0.635 55.479 56.100 0.023 0.000 0.880 81 R CB 1.301 31.612 30.300 0.018 0.000 1.100 81 R HN 0.767 nan 8.270 nan 0.000 0.453 82 R N 4.131 124.642 120.500 0.018 0.000 2.536 82 R HA 0.228 4.568 4.340 0.000 0.000 0.279 82 R C -1.766 174.541 176.300 0.011 0.000 1.001 82 R CA -2.006 54.104 56.100 0.016 0.000 1.027 82 R CB 1.076 31.384 30.300 0.014 0.000 1.096 82 R HN 0.492 nan 8.270 nan 0.000 0.502 83 P HA -0.240 nan 4.420 nan 0.000 0.218 83 P C 0.470 177.774 177.300 0.005 0.000 1.150 83 P CA 1.474 64.579 63.100 0.007 0.000 0.841 83 P CB 0.100 31.804 31.700 0.007 0.000 0.784 84 D N -2.179 118.223 120.400 0.004 0.000 2.349 84 D HA 0.026 4.666 4.640 0.000 0.000 0.224 84 D C 1.461 177.762 176.300 0.001 0.000 1.029 84 D CA 0.815 54.816 54.000 0.002 0.000 0.879 84 D CB -0.607 40.193 40.800 0.000 0.000 0.906 84 D HN 0.263 nan 8.370 nan 0.000 0.528 85 G N -0.054 108.747 108.800 0.002 0.000 2.268 85 G HA2 -0.275 3.685 3.960 0.000 0.000 0.240 85 G HA3 -0.275 3.685 3.960 0.000 0.000 0.240 85 G C 0.562 175.462 174.900 0.000 0.000 1.010 85 G CA 0.332 45.433 45.100 0.002 0.000 0.618 85 G HN 0.474 nan 8.290 nan 0.000 0.516 86 T N 3.475 118.028 114.554 -0.003 0.000 2.932 86 T HA 0.492 4.842 4.350 0.000 0.000 0.312 86 T C 0.641 175.337 174.700 -0.007 0.000 1.071 86 T CA 0.058 62.153 62.100 -0.008 0.000 1.128 86 T CB 0.856 69.716 68.868 -0.013 0.000 0.984 86 T HN 0.349 nan 8.240 nan 0.000 0.549 87 R N 1.530 122.022 120.500 -0.012 0.000 2.598 87 R HA 0.673 5.013 4.340 0.000 0.000 0.279 87 R C -0.915 175.367 176.300 -0.031 0.000 0.984 87 R CA -0.707 55.387 56.100 -0.010 0.000 0.999 87 R CB 1.270 31.566 30.300 -0.006 0.000 1.114 87 R HN 0.378 nan 8.270 nan 0.000 0.493 88 V N 2.632 122.529 119.914 -0.029 0.000 2.577 88 V HA 0.444 4.564 4.120 0.000 0.000 0.303 88 V C -0.388 175.653 176.094 -0.087 0.000 1.042 88 V CA -0.873 61.371 62.300 -0.094 0.000 0.872 88 V CB 2.043 33.815 31.823 -0.085 0.000 0.998 88 V HN 0.754 nan 8.190 nan 0.000 0.423 89 K N 3.254 123.537 120.400 -0.196 0.000 2.469 89 K HA 0.790 5.110 4.320 0.000 0.000 0.254 89 K C -1.679 174.762 176.600 -0.266 0.000 0.939 89 K CA -0.723 55.511 56.287 -0.087 0.000 0.812 89 K CB 2.344 34.841 32.500 -0.006 0.000 1.301 89 K HN 0.275 nan 8.250 nan 0.000 0.433 90 F N 0.718 120.670 119.950 0.004 0.000 2.457 90 F HA 0.264 4.791 4.527 0.000 0.000 0.330 90 F C 1.829 177.630 175.800 0.002 0.000 1.069 90 F CA -0.903 57.099 58.000 0.003 0.000 1.009 90 F CB 1.207 40.209 39.000 0.004 0.000 1.276 90 F HN 0.766 nan 8.300 nan 0.000 0.492 91 E N 0.406 120.722 120.200 0.194 0.000 2.208 91 E HA -0.127 4.223 4.350 0.000 0.000 0.193 91 E C -0.339 176.318 176.600 0.096 0.000 0.988 91 E CA 1.128 57.591 56.400 0.105 0.000 0.828 91 E CB -0.079 29.668 29.700 0.079 0.000 0.763 91 E HN 0.779 nan 8.360 nan 0.000 0.478 92 D N -1.310 119.161 120.400 0.118 0.000 2.752 92 D HA 0.159 4.799 4.640 0.000 0.000 0.313 92 D C -0.732 175.592 176.300 0.039 0.000 1.225 92 D CA -0.747 53.290 54.000 0.062 0.000 0.976 92 D CB -0.006 40.815 40.800 0.036 0.000 1.443 92 D HN -0.209 nan 8.370 nan 0.000 0.515 93 N N -0.637 118.064 118.700 0.002 0.000 2.392 93 N HA 0.665 5.405 4.740 0.000 0.000 0.283 93 N C -1.036 174.442 175.510 -0.053 0.000 1.003 93 N CA -0.405 52.626 53.050 -0.032 0.000 0.892 93 N CB 1.793 40.268 38.487 -0.021 0.000 1.193 93 N HN 0.641 nan 8.380 nan 0.000 0.487 94 A N 0.824 123.587 122.820 -0.095 0.000 2.515 94 A HA 0.895 5.215 4.320 0.000 0.000 0.298 94 A C -1.319 176.200 177.584 -0.108 0.000 1.059 94 A CA -0.641 51.341 52.037 -0.092 0.000 0.698 94 A CB 1.667 20.611 19.000 -0.092 0.000 1.289 94 A HN 0.659 nan 8.150 nan 0.000 0.404 95 A N 0.421 123.187 122.820 -0.090 0.000 2.515 95 A HA 0.798 5.118 4.320 0.000 0.000 0.296 95 A C -1.338 176.190 177.584 -0.094 0.000 1.094 95 A CA -0.539 51.439 52.037 -0.099 0.000 0.718 95 A CB 1.587 20.533 19.000 -0.090 0.000 1.307 95 A HN 1.458 nan 8.150 nan 0.000 0.408 96 V N 2.390 122.235 119.914 -0.114 0.000 2.487 96 V HA 0.320 4.440 4.120 0.000 0.000 0.298 96 V C -0.034 175.988 176.094 -0.119 0.000 1.028 96 V CA -0.348 61.889 62.300 -0.105 0.000 0.860 96 V CB 1.453 33.213 31.823 -0.105 0.000 0.991 96 V HN 0.762 nan 8.190 nan 0.000 0.427 97 I N 4.754 125.270 120.570 -0.091 0.000 2.683 97 I HA 0.142 4.312 4.170 0.000 0.000 0.286 97 I C -0.063 175.994 176.117 -0.100 0.000 1.175 97 I CA 0.638 61.885 61.300 -0.087 0.000 1.429 97 I CB 0.663 38.626 38.000 -0.061 0.000 1.371 97 I HN 0.281 nan 8.210 nan 0.000 0.569 98 V N 5.370 125.217 119.914 -0.112 0.000 2.962 98 V HA 0.278 4.398 4.120 0.000 0.000 0.313 98 V C -0.446 175.598 176.094 -0.082 0.000 1.099 98 V CA -0.640 61.589 62.300 -0.117 0.000 0.971 98 V CB 2.388 34.092 31.823 -0.199 0.000 1.028 98 V HN 0.913 nan 8.190 nan 0.000 0.430 99 D N 1.165 121.528 120.400 -0.062 0.000 2.530 99 D HA 0.230 4.870 4.640 0.000 0.000 0.282 99 D C 0.895 177.174 176.300 -0.035 0.000 1.204 99 D CA -0.280 53.696 54.000 -0.040 0.000 1.093 99 D CB 0.489 41.273 40.800 -0.027 0.000 1.154 99 D HN 0.467 nan 8.370 nan 0.000 0.593 100 E N -0.998 119.191 120.200 -0.019 0.000 2.110 100 E HA -0.130 4.220 4.350 0.000 0.000 0.193 100 E C 0.896 177.492 176.600 -0.007 0.000 0.988 100 E CA 0.895 57.289 56.400 -0.011 0.000 0.804 100 E CB -0.108 29.592 29.700 -0.002 0.000 0.745 100 E HN 0.363 nan 8.360 nan 0.000 0.458 101 N N 0.738 119.436 118.700 -0.004 0.000 2.383 101 N HA -0.024 4.716 4.740 0.000 0.000 0.192 101 N C -0.478 175.043 175.510 0.017 0.000 1.141 101 N CA 0.321 53.376 53.050 0.008 0.000 0.851 101 N CB 0.516 39.008 38.487 0.008 0.000 0.976 101 N HN 0.202 nan 8.380 nan 0.000 0.465 102 E N -0.180 120.019 120.200 -0.002 0.000 3.070 102 E HA -0.142 4.208 4.350 0.000 0.000 0.285 102 E C -1.119 175.473 176.600 -0.013 0.000 0.972 102 E CA 0.526 56.920 56.400 -0.009 0.000 0.915 102 E CB -1.019 28.747 29.700 0.109 0.000 1.466 102 E HN 0.364 nan 8.360 nan 0.000 0.432 103 D N 1.519 121.909 120.400 -0.016 0.000 2.256 103 D HA 0.168 4.808 4.640 0.000 0.000 0.250 103 D C -2.085 174.193 176.300 -0.038 0.000 1.093 103 D CA -1.572 52.420 54.000 -0.014 0.000 0.882 103 D CB 0.847 41.644 40.800 -0.006 0.000 1.185 103 D HN -0.058 nan 8.370 nan 0.000 0.437 104 P HA -0.000 nan 4.420 nan 0.000 0.264 104 P C 0.660 177.937 177.300 -0.038 0.000 1.193 104 P CA -0.090 62.979 63.100 -0.051 0.000 0.763 104 P CB 1.176 32.851 31.700 -0.041 0.000 0.810 105 R N 2.885 123.359 120.500 -0.044 0.000 2.120 105 R HA -0.034 4.306 4.340 0.000 0.000 0.234 105 R C 1.176 177.460 176.300 -0.026 0.000 1.123 105 R CA 1.336 57.416 56.100 -0.033 0.000 0.975 105 R CB -0.400 29.878 30.300 -0.036 0.000 0.866 105 R HN 0.632 nan 8.270 nan 0.000 0.446 106 G N -1.564 107.219 108.800 -0.028 0.000 0.000 106 G HA2 0.189 4.149 3.960 0.000 0.000 0.000 106 G HA3 0.189 4.149 3.960 0.000 0.000 0.000 106 G C 0.180 175.069 174.900 -0.017 0.000 0.000 106 G CA -0.302 44.785 45.100 -0.022 0.000 0.000 106 G HN 0.131 nan 8.290 nan 0.000 0.000 107 T N -0.287 114.259 114.554 -0.013 0.000 3.033 107 T HA 0.187 4.537 4.350 0.000 0.000 0.248 107 T C 0.528 175.223 174.700 -0.008 0.000 1.040 107 T CA 0.800 62.894 62.100 -0.009 0.000 1.133 107 T CB 0.039 68.903 68.868 -0.007 0.000 0.895 107 T HN 0.531 nan 8.240 nan 0.000 0.465 108 E N 0.490 120.684 120.200 -0.009 0.000 2.288 108 E HA 0.570 4.920 4.350 0.000 0.000 0.268 108 E C -1.317 175.277 176.600 -0.011 0.000 0.885 108 E CA -0.563 55.832 56.400 -0.008 0.000 0.767 108 E CB 2.278 31.975 29.700 -0.005 0.000 1.220 108 E HN 0.125 nan 8.360 nan 0.000 0.427 109 L N 2.284 123.502 121.223 -0.009 0.000 2.309 109 L HA 0.459 4.799 4.340 0.000 0.000 0.282 109 L C -0.226 176.640 176.870 -0.007 0.000 1.036 109 L CA -0.807 54.026 54.840 -0.012 0.000 0.806 109 L CB 1.075 43.127 42.059 -0.012 0.000 1.220 109 L HN 0.326 nan 8.230 nan 0.000 0.429 110 K N 2.228 122.623 120.400 -0.010 0.000 2.183 110 K HA 0.652 4.972 4.320 0.000 0.000 0.274 110 K C 0.254 176.855 176.600 0.002 0.000 1.009 110 K CA -0.328 55.957 56.287 -0.003 0.000 0.888 110 K CB 1.727 34.224 32.500 -0.006 0.000 1.078 110 K HN 0.818 nan 8.250 nan 0.000 0.459 111 G N 3.483 112.291 108.800 0.014 0.000 2.829 111 G HA2 -0.176 3.784 3.960 0.000 0.000 0.628 111 G HA3 -0.176 3.784 3.960 0.000 0.000 0.628 111 G C -2.689 172.235 174.900 0.039 0.000 1.412 111 G CA -1.146 43.972 45.100 0.029 0.000 0.864 111 G HN 0.460 nan 8.290 nan 0.000 0.544 112 P HA 0.578 nan 4.420 nan 0.000 0.272 112 P C -0.032 177.322 177.300 0.090 0.000 1.240 112 P CA -0.142 63.024 63.100 0.110 0.000 0.791 112 P CB 0.913 32.721 31.700 0.181 0.000 0.978 113 I N -0.233 120.395 120.570 0.098 0.000 2.828 113 I HA 0.451 4.621 4.170 0.000 0.000 0.302 113 I C 0.154 176.348 176.117 0.128 0.000 1.101 113 I CA -1.429 59.892 61.300 0.035 0.000 1.031 113 I CB 2.253 40.264 38.000 0.019 0.000 1.231 113 I HN 0.332 nan 8.210 nan 0.000 0.427 114 A N 3.492 126.361 122.820 0.081 0.000 2.363 114 A HA 0.331 4.651 4.320 0.000 0.000 0.270 114 A C 1.212 178.868 177.584 0.120 0.000 1.121 114 A CA -0.465 51.697 52.037 0.209 0.000 0.800 114 A CB 0.360 19.478 19.000 0.196 0.000 1.052 114 A HN 0.944 nan 8.150 nan 0.000 0.493 115 R N 1.293 121.862 120.500 0.115 0.000 2.127 115 R HA -0.190 4.150 4.340 0.000 0.000 0.238 115 R C 0.706 177.038 176.300 0.054 0.000 1.134 115 R CA 2.081 58.224 56.100 0.071 0.000 0.975 115 R CB -0.318 30.016 30.300 0.057 0.000 0.865 115 R HN 0.692 nan 8.270 nan 0.000 0.447 116 E N 0.922 121.159 120.200 0.061 0.000 2.150 116 E HA -0.081 4.269 4.350 0.000 0.000 0.193 116 E C 1.971 178.587 176.600 0.027 0.000 0.985 116 E CA 1.297 57.719 56.400 0.037 0.000 0.814 116 E CB 0.023 29.750 29.700 0.046 0.000 0.752 116 E HN 0.173 nan 8.360 nan 0.000 0.466 117 V N 0.814 120.764 119.914 0.060 0.000 2.427 117 V HA -0.233 3.887 4.120 0.000 0.000 0.248 117 V C 2.215 178.367 176.094 0.097 0.000 1.051 117 V CA 1.583 63.950 62.300 0.112 0.000 1.048 117 V CB -0.817 31.085 31.823 0.133 0.000 0.666 117 V HN 0.337 nan 8.190 nan 0.000 0.456 118 A N -0.753 122.104 122.820 0.062 0.000 1.908 118 A HA -0.309 4.011 4.320 0.000 0.000 0.218 118 A C 2.222 179.805 177.584 -0.003 0.000 1.181 118 A CA 2.065 54.130 52.037 0.045 0.000 0.627 118 A CB -0.500 18.522 19.000 0.037 0.000 0.818 118 A HN 0.592 nan 8.150 nan 0.000 0.445 119 Q N -0.938 118.843 119.800 -0.032 0.000 2.030 119 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 119 Q C 2.497 178.406 176.000 -0.151 0.000 0.986 119 Q CA 1.794 57.556 55.803 -0.069 0.000 0.843 119 Q CB -0.177 28.524 28.738 -0.062 0.000 0.904 119 Q HN 0.632 nan 8.270 nan 0.000 0.420 120 R N -0.634 119.702 120.500 -0.272 0.000 2.066 120 R HA -0.042 4.298 4.340 0.000 0.000 0.232 120 R C 0.179 176.028 176.300 -0.752 0.000 1.131 120 R CA 0.779 56.512 56.100 -0.612 0.000 0.955 120 R CB 0.121 29.833 30.300 -0.981 0.000 0.851 120 R HN 0.094 nan 8.270 nan 0.000 0.432 121 F N -0.421 119.519 119.950 -0.017 0.000 2.359 121 F HA 0.311 4.838 4.527 -0.000 0.000 0.370 121 F C 1.286 177.076 175.800 -0.015 0.000 1.077 121 F CA -0.813 57.174 58.000 -0.021 0.000 1.136 121 F CB 1.414 40.397 39.000 -0.028 0.000 1.387 121 F HN 0.030 nan 8.300 nan 0.000 0.468 122 G N 1.120 109.973 108.800 0.089 0.000 2.459 122 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 122 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 122 G C 1.793 176.732 174.900 0.065 0.000 1.183 122 G CA 1.205 46.339 45.100 0.056 0.000 0.776 122 G HN 0.584 nan 8.290 nan 0.000 0.552 123 S N 0.048 115.790 115.700 0.071 0.000 2.442 123 S HA -0.043 4.427 4.470 0.000 0.000 0.236 123 S C 2.217 176.844 174.600 0.045 0.000 1.007 123 S CA 1.313 59.542 58.200 0.048 0.000 0.965 123 S CB -0.210 63.013 63.200 0.038 0.000 0.773 123 S HN 0.108 nan 8.310 nan 0.000 0.504 124 V N 2.075 122.033 119.914 0.073 0.000 2.379 124 V HA -0.010 4.110 4.120 0.000 0.000 0.245 124 V C 3.108 179.229 176.094 0.046 0.000 1.044 124 V CA 1.478 63.805 62.300 0.044 0.000 1.036 124 V CB -1.342 30.511 31.823 0.050 0.000 0.664 124 V HN 0.653 nan 8.190 nan 0.000 0.453 125 A N 0.810 123.671 122.820 0.068 0.000 1.877 125 A HA -0.165 4.155 4.320 0.000 0.000 0.216 125 A C 2.259 179.863 177.584 0.034 0.000 1.186 125 A CA 1.884 53.951 52.037 0.051 0.000 0.620 125 A CB -0.761 18.270 19.000 0.053 0.000 0.822 125 A HN 0.678 nan 8.150 nan 0.000 0.443 126 S N -0.975 114.743 115.700 0.031 0.000 2.881 126 S HA 0.443 4.913 4.470 0.000 0.000 0.228 126 S C 0.876 175.486 174.600 0.016 0.000 0.965 126 S CA 0.633 58.846 58.200 0.022 0.000 0.998 126 S CB -0.118 63.093 63.200 0.020 0.000 0.795 126 S HN 0.977 nan 8.310 nan 0.000 0.518 127 A N -0.210 122.619 122.820 0.016 0.000 2.548 127 A HA 0.776 5.096 4.320 0.000 0.000 0.236 127 A C 0.862 178.451 177.584 0.009 0.000 1.246 127 A CA 0.195 52.237 52.037 0.009 0.000 0.993 127 A CB -0.049 18.953 19.000 0.003 0.000 1.209 127 A HN 0.744 nan 8.150 nan 0.000 0.570 128 A N 0.215 123.043 122.820 0.014 0.000 2.440 128 A HA 0.499 4.819 4.320 0.000 0.000 0.251 128 A C 1.143 178.738 177.584 0.018 0.000 1.089 128 A CA 0.664 52.711 52.037 0.017 0.000 0.779 128 A CB 0.080 19.095 19.000 0.025 0.000 1.022 128 A HN 0.215 nan 8.150 nan 0.000 0.492 129 T N 2.112 116.676 114.554 0.018 0.000 2.894 129 T HA 0.130 4.480 4.350 0.000 0.000 0.258 129 T C 0.571 175.285 174.700 0.023 0.000 1.043 129 T CA 1.238 63.348 62.100 0.018 0.000 1.141 129 T CB -0.189 68.689 68.868 0.016 0.000 0.873 129 T HN 0.649 nan 8.240 nan 0.000 0.449 130 M N 0.787 120.405 119.600 0.031 0.000 2.393 130 M HA 0.516 4.996 4.480 0.000 0.000 0.299 130 M C -1.491 174.842 176.300 0.054 0.000 1.103 130 M CA -0.418 54.906 55.300 0.040 0.000 0.910 130 M CB 3.111 35.739 32.600 0.045 0.000 1.659 130 M HN -0.050 nan 8.290 nan 0.000 0.445 131 I N 3.354 123.957 120.570 0.054 0.000 2.476 131 I HA 0.490 4.660 4.170 0.000 0.000 0.281 131 I C -0.691 175.468 176.117 0.071 0.000 1.040 131 I CA -0.736 60.605 61.300 0.067 0.000 1.094 131 I CB 1.470 39.501 38.000 0.051 0.000 1.219 131 I HN 0.407 nan 8.210 nan 0.000 0.450 132 V N 0.000 119.977 119.914 0.106 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.348 62.300 0.079 0.000 1.235 132 V CB 0.000 31.859 31.823 0.059 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556