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 1f3u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AERGELDLTG AKQNTGVWLV KVPKYLSQQW AKASGRGEVG KLRIAKTQGR DATA SEQUENCE TEVSFTLNED LANIHDIGGK PASVSAPREH PFVLQSVGGQ TLTVFTESSS DATA SEQUENCE DKLSLEGIVV QRAECRPA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 E N 1.211 121.411 120.200 0.001 0.000 2.254 3 E HA 0.566 4.845 4.350 -0.119 0.000 0.261 3 E C 0.316 176.916 176.600 0.001 0.000 1.051 3 E CA -1.073 55.327 56.400 0.000 0.000 0.902 3 E CB 1.131 30.831 29.700 -0.001 0.000 1.168 3 E HN 0.518 nan 8.360 nan 0.000 0.423 4 R N 0.133 120.633 120.500 0.001 0.000 2.538 4 R HA 0.091 4.359 4.340 -0.119 0.000 0.282 4 R C 0.602 176.901 176.300 -0.002 0.000 1.009 4 R CA 1.419 57.520 56.100 0.001 0.000 1.063 4 R CB -0.332 29.968 30.300 0.002 0.000 0.945 4 R HN 0.961 nan 8.270 nan 0.000 0.414 5 G N 2.750 111.549 108.800 -0.003 0.000 2.199 5 G HA2 -0.318 3.571 3.960 -0.119 0.000 0.254 5 G HA3 -0.318 3.571 3.960 -0.119 0.000 0.254 5 G C -0.006 174.884 174.900 -0.016 0.000 0.982 5 G CA 0.467 45.561 45.100 -0.010 0.000 0.632 5 G HN 0.701 nan 8.290 nan 0.000 0.529 6 E N 0.077 120.270 120.200 -0.011 0.000 2.301 6 E HA 0.567 4.846 4.350 -0.119 0.000 0.275 6 E C -0.357 176.233 176.600 -0.015 0.000 1.030 6 E CA -0.963 55.428 56.400 -0.015 0.000 0.852 6 E CB 0.763 30.458 29.700 -0.009 0.000 1.060 6 E HN 0.300 nan 8.360 nan 0.000 0.401 7 L N 4.987 126.195 121.223 -0.025 0.000 2.257 7 L HA 0.234 4.503 4.340 -0.119 0.000 0.290 7 L C -0.488 176.377 176.870 -0.008 0.000 1.044 7 L CA -0.246 54.578 54.840 -0.026 0.000 0.810 7 L CB 1.199 43.221 42.059 -0.061 0.000 1.193 7 L HN 0.531 nan 8.230 nan 0.000 0.425 8 D N 4.535 124.939 120.400 0.008 0.000 2.417 8 D HA 0.040 4.609 4.640 -0.119 0.000 0.250 8 D C 0.655 176.964 176.300 0.016 0.000 1.166 8 D CA 0.243 54.250 54.000 0.013 0.000 0.881 8 D CB 0.980 41.792 40.800 0.020 0.000 1.164 8 D HN 0.677 nan 8.370 nan 0.000 0.467 9 L N 3.069 124.298 121.223 0.011 0.000 2.616 9 L HA -0.019 4.249 4.340 -0.119 0.000 0.229 9 L C 2.538 179.418 176.870 0.017 0.000 1.110 9 L CA 0.147 54.994 54.840 0.012 0.000 0.884 9 L CB -0.259 41.803 42.059 0.004 0.000 1.115 9 L HN 0.488 nan 8.230 nan 0.000 0.481 10 T N -1.528 113.035 114.554 0.016 0.000 2.624 10 T HA -0.277 4.001 4.350 -0.119 0.000 0.266 10 T C 2.011 176.723 174.700 0.020 0.000 1.050 10 T CA 1.763 63.872 62.100 0.016 0.000 1.163 10 T CB -1.200 67.677 68.868 0.015 0.000 0.861 10 T HN 0.388 nan 8.240 nan 0.000 0.443 11 G N 1.741 110.557 108.800 0.026 0.000 2.514 11 G HA2 -0.047 3.841 3.960 -0.119 0.000 0.217 11 G HA3 -0.047 3.841 3.960 -0.119 0.000 0.217 11 G C 2.025 176.944 174.900 0.032 0.000 1.198 11 G CA 1.710 46.829 45.100 0.031 0.000 0.780 11 G HN 0.906 nan 8.290 nan 0.000 0.565 12 A N 0.824 123.664 122.820 0.034 0.000 1.883 12 A HA -0.063 4.185 4.320 -0.119 0.000 0.217 12 A C 2.307 179.906 177.584 0.025 0.000 1.186 12 A CA 2.104 54.160 52.037 0.032 0.000 0.624 12 A CB -0.384 18.634 19.000 0.030 0.000 0.822 12 A HN 0.424 nan 8.150 nan 0.000 0.444 13 K N -0.580 119.832 120.400 0.020 0.000 2.365 13 K HA -0.043 4.206 4.320 -0.119 0.000 0.199 13 K C 1.925 178.535 176.600 0.017 0.000 1.045 13 K CA 0.933 57.230 56.287 0.016 0.000 0.962 13 K CB -0.060 32.448 32.500 0.012 0.000 0.759 13 K HN 0.562 nan 8.250 nan 0.000 0.469 14 Q N 0.708 120.520 119.800 0.019 0.000 2.435 14 Q HA -0.050 4.218 4.340 -0.119 0.000 0.207 14 Q C -0.214 175.799 176.000 0.022 0.000 0.956 14 Q CA 0.020 55.834 55.803 0.018 0.000 0.917 14 Q CB 0.009 28.758 28.738 0.018 0.000 0.997 14 Q HN 0.240 nan 8.270 nan 0.000 0.497 15 N N 0.763 119.478 118.700 0.025 0.000 2.738 15 N HA -0.124 4.544 4.740 -0.119 0.000 0.249 15 N C -1.436 174.095 175.510 0.036 0.000 1.047 15 N CA 0.798 53.866 53.050 0.030 0.000 0.707 15 N CB -1.016 37.486 38.487 0.026 0.000 0.937 15 N HN 0.024 nan 8.380 nan 0.000 0.545 16 T N 0.279 114.855 114.554 0.037 0.000 2.851 16 T HA 0.518 4.796 4.350 -0.119 0.000 0.298 16 T C 0.946 175.680 174.700 0.055 0.000 0.977 16 T CA 0.264 62.388 62.100 0.040 0.000 1.126 16 T CB 1.258 70.147 68.868 0.034 0.000 0.916 16 T HN 0.455 nan 8.240 nan 0.000 0.529 17 G N 1.435 110.276 108.800 0.070 0.000 2.400 17 G HA2 0.655 4.544 3.960 -0.119 0.000 0.333 17 G HA3 0.655 4.544 3.960 -0.119 0.000 0.333 17 G C -0.473 174.508 174.900 0.135 0.000 1.143 17 G CA -0.694 44.468 45.100 0.104 0.000 0.914 17 G HN 0.834 nan 8.290 nan 0.000 0.480 18 V N -1.798 118.221 119.914 0.175 0.000 3.130 18 V HA 0.841 4.889 4.120 -0.119 0.000 0.310 18 V C -1.505 174.822 176.094 0.387 0.000 1.158 18 V CA -1.611 60.821 62.300 0.219 0.000 1.029 18 V CB 1.960 33.860 31.823 0.127 0.000 1.057 18 V HN 0.638 nan 8.190 nan 0.000 0.436 19 W N 1.761 123.079 121.300 0.030 0.000 2.570 19 W HA 0.809 5.387 4.660 -0.137 0.000 0.337 19 W C -0.614 175.921 176.519 0.027 0.000 1.067 19 W CA -1.003 56.368 57.345 0.043 0.000 1.229 19 W CB 1.773 31.280 29.460 0.079 0.000 1.355 19 W HN 0.666 nan 8.180 nan 0.000 0.555 20 L N 4.046 125.371 121.223 0.170 0.000 2.298 20 L HA 0.709 4.978 4.340 -0.119 0.000 0.284 20 L C -1.225 175.677 176.870 0.052 0.000 1.013 20 L CA -0.693 54.197 54.840 0.082 0.000 0.824 20 L CB 0.970 43.042 42.059 0.021 0.000 1.221 20 L HN 0.118 nan 8.230 nan 0.000 0.418 21 V N 4.895 124.838 119.914 0.050 0.000 2.540 21 V HA 0.435 4.483 4.120 -0.119 0.000 0.302 21 V C -0.137 175.903 176.094 -0.090 0.000 1.035 21 V CA -0.926 61.353 62.300 -0.035 0.000 0.873 21 V CB 1.732 33.562 31.823 0.012 0.000 0.992 21 V HN 0.703 nan 8.190 nan 0.000 0.428 22 K N 3.617 123.927 120.400 -0.151 0.000 2.312 22 K HA 0.584 4.833 4.320 -0.119 0.000 0.287 22 K C -1.143 175.340 176.600 -0.196 0.000 1.062 22 K CA -0.233 55.970 56.287 -0.141 0.000 0.934 22 K CB 1.031 33.458 32.500 -0.122 0.000 1.027 22 K HN 0.530 nan 8.250 nan 0.000 0.478 23 V N 6.457 126.254 119.914 -0.195 0.000 2.495 23 V HA 0.323 4.371 4.120 -0.119 0.000 0.298 23 V C -2.182 173.725 176.094 -0.311 0.000 1.031 23 V CA -2.135 59.986 62.300 -0.298 0.000 0.871 23 V CB 1.355 32.949 31.823 -0.381 0.000 0.988 23 V HN 0.835 nan 8.190 nan 0.000 0.432 24 P HA 0.184 nan 4.420 nan 0.000 0.268 24 P C 0.708 177.768 177.300 -0.399 0.000 1.205 24 P CA -0.321 62.603 63.100 -0.294 0.000 0.771 24 P CB 0.640 32.163 31.700 -0.295 0.000 0.858 25 K N 2.034 122.311 120.400 -0.204 0.000 2.103 25 K HA -0.178 4.070 4.320 -0.119 0.000 0.207 25 K C 1.953 178.430 176.600 -0.205 0.000 1.048 25 K CA 1.897 58.077 56.287 -0.179 0.000 0.930 25 K CB -0.832 31.631 32.500 -0.062 0.000 0.716 25 K HN 0.682 nan 8.250 nan 0.000 0.444 26 Y N -0.094 120.127 120.300 -0.132 0.000 2.293 26 Y HA -0.109 4.372 4.550 -0.115 0.000 0.291 26 Y C 2.037 177.825 175.900 -0.185 0.000 1.137 26 Y CA 0.507 58.541 58.100 -0.111 0.000 1.202 26 Y CB -0.721 37.708 38.460 -0.052 0.000 0.990 26 Y HN -0.104 nan 8.280 nan 0.000 0.537 27 L N 1.412 121.880 121.223 -1.259 0.000 2.072 27 L HA -0.107 4.161 4.340 -0.119 0.000 0.205 27 L C 2.559 178.732 176.870 -1.162 0.000 1.079 27 L CA 2.108 56.256 54.840 -1.152 0.000 0.752 27 L CB -1.234 40.031 42.059 -1.325 0.000 0.906 27 L HN 0.493 nan 8.230 nan 0.000 0.436 28 S N -1.626 113.459 115.700 -1.024 0.000 2.402 28 S HA -0.227 4.171 4.470 -0.119 0.000 0.229 28 S C 1.865 176.288 174.600 -0.295 0.000 1.021 28 S CA 1.083 58.835 58.200 -0.745 0.000 0.974 28 S CB -0.615 62.316 63.200 -0.448 0.000 0.800 28 S HN 0.624 nan 8.310 nan 0.000 0.484 29 Q N 0.559 120.215 119.800 -0.240 0.000 2.119 29 Q HA -0.097 4.172 4.340 -0.119 0.000 0.201 29 Q C 2.361 178.346 176.000 -0.025 0.000 0.972 29 Q CA 1.460 57.215 55.803 -0.080 0.000 0.847 29 Q CB -0.226 28.490 28.738 -0.037 0.000 0.903 29 Q HN 0.590 nan 8.270 nan 0.000 0.433 30 Q N -0.262 119.498 119.800 -0.066 0.000 2.119 30 Q HA -0.156 4.113 4.340 -0.119 0.000 0.201 30 Q C 1.263 177.364 176.000 0.168 0.000 0.972 30 Q CA 1.328 57.159 55.803 0.045 0.000 0.847 30 Q CB -0.082 28.686 28.738 0.051 0.000 0.903 30 Q HN 0.410 nan 8.270 nan 0.000 0.433 31 W N -0.009 121.272 121.300 -0.031 0.000 2.392 31 W HA 0.071 4.651 4.660 -0.132 0.000 0.279 31 W C 2.093 178.599 176.519 -0.022 0.000 1.225 31 W CA 0.896 58.221 57.345 -0.033 0.000 1.233 31 W CB -1.078 28.330 29.460 -0.086 0.000 1.122 31 W HN 0.323 nan 8.180 nan 0.000 0.561 32 A N 0.148 123.084 122.820 0.194 0.000 2.121 32 A HA -0.136 4.112 4.320 -0.119 0.000 0.218 32 A C 1.850 179.483 177.584 0.082 0.000 1.154 32 A CA 1.064 53.166 52.037 0.110 0.000 0.679 32 A CB -0.517 18.523 19.000 0.067 0.000 0.795 32 A HN 0.286 nan 8.150 nan 0.000 0.458 33 K N 0.172 120.628 120.400 0.093 0.000 2.444 33 K HA 0.322 4.570 4.320 -0.119 0.000 0.193 33 K C 0.671 177.307 176.600 0.060 0.000 1.024 33 K CA 0.194 56.521 56.287 0.066 0.000 1.077 33 K CB -0.016 32.521 32.500 0.062 0.000 0.833 33 K HN 0.444 nan 8.250 nan 0.000 0.517 34 A N 1.700 124.563 122.820 0.071 0.000 2.406 34 A HA 0.272 4.521 4.320 -0.119 0.000 0.243 34 A C 0.495 178.094 177.584 0.025 0.000 1.082 34 A CA -0.122 51.943 52.037 0.047 0.000 0.786 34 A CB 0.341 19.361 19.000 0.034 0.000 1.029 34 A HN 0.285 nan 8.150 nan 0.000 0.495 35 S N -0.286 115.422 115.700 0.013 0.000 2.794 35 S HA 0.852 5.251 4.470 -0.119 0.000 0.299 35 S C 0.763 175.362 174.600 -0.002 0.000 1.179 35 S CA 0.238 58.442 58.200 0.006 0.000 0.838 35 S CB 0.642 63.847 63.200 0.007 0.000 1.206 35 S HN 2.631 nan 8.310 nan 0.000 0.523 36 G N 1.692 110.490 108.800 -0.003 0.000 2.629 36 G HA2 -0.358 3.531 3.960 -0.119 0.000 0.313 36 G HA3 -0.358 3.531 3.960 -0.119 0.000 0.313 36 G C 0.624 175.517 174.900 -0.013 0.000 1.217 36 G CA 0.732 45.828 45.100 -0.008 0.000 0.994 36 G HN 0.898 nan 8.290 nan 0.000 0.549 37 R N 1.817 122.307 120.500 -0.017 0.000 2.285 37 R HA 0.301 4.570 4.340 -0.119 0.000 0.213 37 R C 2.128 178.410 176.300 -0.031 0.000 1.068 37 R CA 1.405 57.491 56.100 -0.024 0.000 1.004 37 R CB -0.335 29.949 30.300 -0.027 0.000 0.873 37 R HN 1.998 nan 8.270 nan 0.000 0.467 38 G N 1.012 109.795 108.800 -0.028 0.000 2.132 38 G HA2 -0.276 3.612 3.960 -0.119 0.000 0.234 38 G HA3 -0.276 3.612 3.960 -0.119 0.000 0.234 38 G C -0.393 174.471 174.900 -0.061 0.000 0.989 38 G CA -0.223 44.854 45.100 -0.038 0.000 0.676 38 G HN 0.375 nan 8.290 nan 0.000 0.522 39 E N -0.446 119.724 120.200 -0.050 0.000 2.354 39 E HA 0.432 4.710 4.350 -0.119 0.000 0.269 39 E C 1.421 177.994 176.600 -0.045 0.000 1.036 39 E CA 0.207 56.572 56.400 -0.060 0.000 0.876 39 E CB 1.526 31.200 29.700 -0.043 0.000 1.009 39 E HN 0.716 nan 8.360 nan 0.000 0.416 40 V N -0.711 119.166 119.914 -0.061 0.000 3.548 40 V HA 0.538 4.586 4.120 -0.119 0.000 0.279 40 V C 0.618 176.804 176.094 0.154 0.000 1.446 40 V CA 0.541 62.853 62.300 0.019 0.000 1.023 40 V CB 0.301 31.992 31.823 -0.221 0.000 0.820 40 V HN 0.778 nan 8.190 nan 0.000 0.438 41 G N 0.269 109.112 108.800 0.072 0.000 2.398 41 G HA2 0.325 4.213 3.960 -0.119 0.000 0.251 41 G HA3 0.325 4.213 3.960 -0.119 0.000 0.251 41 G C -1.798 173.040 174.900 -0.103 0.000 1.277 41 G CA -0.615 44.437 45.100 -0.079 0.000 0.927 41 G HN 0.263 nan 8.290 nan 0.000 0.477 42 K N -0.607 119.606 120.400 -0.313 0.000 2.464 42 K HA 0.638 4.886 4.320 -0.119 0.000 0.253 42 K C -1.566 174.949 176.600 -0.143 0.000 0.933 42 K CA -0.786 55.401 56.287 -0.168 0.000 0.801 42 K CB 2.897 35.301 32.500 -0.160 0.000 1.271 42 K HN 0.417 nan 8.250 nan 0.000 0.430 43 L N 2.634 123.833 121.223 -0.041 0.000 2.282 43 L HA 0.428 4.697 4.340 -0.119 0.000 0.288 43 L C -0.623 176.170 176.870 -0.128 0.000 1.033 43 L CA -0.080 54.723 54.840 -0.062 0.000 0.807 43 L CB 0.995 42.992 42.059 -0.104 0.000 1.209 43 L HN 0.591 nan 8.230 nan 0.000 0.423 44 R N 5.866 126.282 120.500 -0.141 0.000 2.494 44 R HA 0.645 4.914 4.340 -0.119 0.000 0.305 44 R C -1.613 174.638 176.300 -0.082 0.000 0.959 44 R CA -0.588 55.452 56.100 -0.102 0.000 0.864 44 R CB 1.048 31.298 30.300 -0.082 0.000 1.159 44 R HN 0.758 nan 8.270 nan 0.000 0.446 45 I N 3.870 124.413 120.570 -0.045 0.000 2.411 45 I HA 0.398 4.497 4.170 -0.119 0.000 0.284 45 I C -0.511 175.613 176.117 0.013 0.000 1.012 45 I CA -0.722 60.584 61.300 0.009 0.000 1.119 45 I CB 1.952 39.978 38.000 0.044 0.000 1.261 45 I HN 0.666 nan 8.210 nan 0.000 0.448 46 A N 6.997 129.829 122.820 0.020 0.000 2.304 46 A HA 0.680 4.928 4.320 -0.119 0.000 0.314 46 A C -0.594 177.007 177.584 0.028 0.000 1.187 46 A CA -0.680 51.367 52.037 0.017 0.000 0.810 46 A CB 0.754 19.760 19.000 0.010 0.000 1.183 46 A HN 0.664 nan 8.150 nan 0.000 0.487 47 K N 1.794 122.209 120.400 0.026 0.000 2.244 47 K HA 0.609 4.858 4.320 -0.119 0.000 0.260 47 K C 0.078 176.690 176.600 0.021 0.000 0.951 47 K CA -0.433 55.871 56.287 0.028 0.000 0.826 47 K CB 2.022 34.541 32.500 0.032 0.000 1.108 47 K HN 0.855 nan 8.250 nan 0.000 0.433 48 T N -1.589 112.977 114.554 0.021 0.000 2.718 48 T HA 0.164 4.443 4.350 -0.119 0.000 0.267 48 T C -0.219 174.491 174.700 0.017 0.000 0.957 48 T CA -0.881 61.229 62.100 0.017 0.000 1.025 48 T CB 0.759 69.636 68.868 0.016 0.000 1.355 48 T HN 0.533 nan 8.240 nan 0.000 0.572 49 Q N 0.490 120.299 119.800 0.014 0.000 2.244 49 Q HA 0.389 4.657 4.340 -0.119 0.000 0.278 49 Q C 1.032 177.040 176.000 0.015 0.000 1.093 49 Q CA 0.643 56.454 55.803 0.013 0.000 0.916 49 Q CB -0.705 28.040 28.738 0.011 0.000 1.159 49 Q HN 1.319 nan 8.270 nan 0.000 0.384 50 G N 4.243 113.052 108.800 0.015 0.000 2.412 50 G HA2 -0.294 3.595 3.960 -0.119 0.000 0.297 50 G HA3 -0.294 3.595 3.960 -0.119 0.000 0.297 50 G C -0.380 174.531 174.900 0.018 0.000 0.965 50 G CA 0.779 45.889 45.100 0.016 0.000 1.134 50 G HN 0.631 nan 8.290 nan 0.000 0.511 51 R N -0.615 119.898 120.500 0.022 0.000 2.633 51 R HA 0.466 4.734 4.340 -0.119 0.000 0.256 51 R C -1.365 174.953 176.300 0.031 0.000 1.131 51 R CA -0.238 55.877 56.100 0.025 0.000 0.994 51 R CB 1.046 31.359 30.300 0.023 0.000 1.261 51 R HN 0.171 nan 8.270 nan 0.000 0.446 52 T N 2.796 117.373 114.554 0.039 0.000 2.881 52 T HA 0.348 4.627 4.350 -0.119 0.000 0.290 52 T C -1.093 173.643 174.700 0.059 0.000 1.000 52 T CA -0.590 61.540 62.100 0.050 0.000 0.978 52 T CB 1.874 70.778 68.868 0.060 0.000 0.997 52 T HN 0.504 nan 8.240 nan 0.000 0.443 53 E N 2.618 122.853 120.200 0.058 0.000 2.185 53 E HA 0.587 4.865 4.350 -0.119 0.000 0.261 53 E C -1.349 175.286 176.600 0.058 0.000 0.879 53 E CA -0.617 55.819 56.400 0.061 0.000 0.756 53 E CB 1.051 30.778 29.700 0.045 0.000 1.152 53 E HN 0.321 nan 8.360 nan 0.000 0.416 54 V N 3.442 123.403 119.914 0.078 0.000 2.513 54 V HA 0.625 4.674 4.120 -0.119 0.000 0.299 54 V C -0.292 175.746 176.094 -0.094 0.000 1.035 54 V CA -0.449 61.854 62.300 0.005 0.000 0.889 54 V CB 1.569 33.459 31.823 0.111 0.000 0.988 54 V HN 0.811 nan 8.190 nan 0.000 0.440 55 S N 3.613 119.165 115.700 -0.246 0.000 2.625 55 S HA 0.810 5.208 4.470 -0.119 0.000 0.271 55 S C -1.328 173.162 174.600 -0.183 0.000 1.161 55 S CA -0.702 57.400 58.200 -0.163 0.000 0.820 55 S CB 2.163 65.376 63.200 0.022 0.000 1.137 55 S HN 0.732 nan 8.310 nan 0.000 0.470 56 F N 0.922 120.840 119.950 -0.054 0.000 2.540 56 F HA 0.755 5.215 4.527 -0.111 0.000 0.317 56 F C -0.929 174.983 175.800 0.187 0.000 1.104 56 F CA 0.000 58.030 58.000 0.050 0.000 0.913 56 F CB 2.220 41.354 39.000 0.224 0.000 1.170 56 F HN 0.743 nan 8.300 nan 0.000 0.450 57 T N 6.746 120.739 114.554 -0.936 0.000 2.848 57 T HA 0.484 4.762 4.350 -0.119 0.000 0.285 57 T C -0.356 173.830 174.700 -0.857 0.000 0.995 57 T CA -0.580 61.187 62.100 -0.555 0.000 0.970 57 T CB 1.483 70.204 68.868 -0.245 0.000 0.976 57 T HN 0.530 nan 8.240 nan 0.000 0.441 58 L N 3.625 124.650 121.223 -0.329 0.000 2.467 58 L HA 0.317 4.586 4.340 -0.119 0.000 0.270 58 L C 1.417 178.246 176.870 -0.069 0.000 1.205 58 L CA -0.566 54.229 54.840 -0.074 0.000 0.828 58 L CB 0.314 42.493 42.059 0.200 0.000 1.101 58 L HN 0.761 nan 8.230 nan 0.000 0.479 59 N N 0.488 119.182 118.700 -0.010 0.000 2.347 59 N HA 0.006 4.674 4.740 -0.119 0.000 0.253 59 N C 0.500 176.018 175.510 0.013 0.000 1.274 59 N CA -0.770 52.270 53.050 -0.017 0.000 0.941 59 N CB 0.952 39.432 38.487 -0.012 0.000 1.200 59 N HN 0.667 nan 8.380 nan 0.000 0.514 60 E N 0.002 120.204 120.200 0.004 0.000 2.085 60 E HA -0.268 4.010 4.350 -0.119 0.000 0.194 60 E C 0.604 177.213 176.600 0.015 0.000 0.994 60 E CA 1.686 58.093 56.400 0.012 0.000 0.801 60 E CB -0.011 29.692 29.700 0.005 0.000 0.743 60 E HN 0.545 nan 8.360 nan 0.000 0.453 61 D N 0.071 120.478 120.400 0.012 0.000 2.087 61 D HA -0.166 4.402 4.640 -0.119 0.000 0.192 61 D C 1.884 178.190 176.300 0.010 0.000 0.993 61 D CA 0.969 54.973 54.000 0.007 0.000 0.828 61 D CB -0.215 40.590 40.800 0.009 0.000 0.968 61 D HN 0.162 nan 8.370 nan 0.000 0.448 62 L N 0.489 121.738 121.223 0.045 0.000 2.291 62 L HA 0.035 4.303 4.340 -0.119 0.000 0.214 62 L C 2.224 179.136 176.870 0.070 0.000 1.120 62 L CA 0.819 55.702 54.840 0.073 0.000 0.799 62 L CB -0.735 41.416 42.059 0.153 0.000 0.925 62 L HN -0.050 nan 8.230 nan 0.000 0.446 63 A N -0.929 121.934 122.820 0.073 0.000 2.119 63 A HA -0.077 4.172 4.320 -0.119 0.000 0.217 63 A C 1.782 179.406 177.584 0.068 0.000 1.153 63 A CA 1.104 53.203 52.037 0.103 0.000 0.692 63 A CB -0.370 18.688 19.000 0.096 0.000 0.799 63 A HN 0.466 nan 8.150 nan 0.000 0.458 64 N N -0.474 118.190 118.700 -0.059 0.000 2.214 64 N HA 0.246 4.914 4.740 -0.119 0.000 0.214 64 N C -0.574 174.590 175.510 -0.578 0.000 1.132 64 N CA 0.128 53.044 53.050 -0.224 0.000 0.856 64 N CB 0.667 39.117 38.487 -0.061 0.000 1.020 64 N HN 0.393 nan 8.380 nan 0.000 0.509 65 I N 2.107 122.402 120.570 -0.458 0.000 2.330 65 I HA 0.188 4.286 4.170 -0.119 0.000 0.289 65 I C -0.233 175.657 176.117 -0.378 0.000 1.001 65 I CA -0.448 60.639 61.300 -0.355 0.000 1.193 65 I CB 0.694 38.628 38.000 -0.109 0.000 1.345 65 I HN -0.070 nan 8.210 nan 0.000 0.461 66 H N 4.293 123.391 119.070 0.047 0.000 2.670 66 H HA 0.468 4.952 4.556 -0.120 0.000 0.361 66 H C -0.797 174.552 175.328 0.036 0.000 1.169 66 H CA -0.815 55.258 56.048 0.043 0.000 1.198 66 H CB 1.586 31.368 29.762 0.033 0.000 1.700 66 H HN 0.452 nan 8.280 nan 0.000 0.542 67 D N 0.555 121.058 120.400 0.172 0.000 2.451 67 D HA 0.192 4.760 4.640 -0.119 0.000 0.259 67 D C 0.776 177.125 176.300 0.082 0.000 1.201 67 D CA -0.533 53.525 54.000 0.096 0.000 1.028 67 D CB 1.551 42.394 40.800 0.071 0.000 1.095 67 D HN 0.359 nan 8.370 nan 0.000 0.539 68 I N 1.115 121.715 120.570 0.050 0.000 2.996 68 I HA 0.059 4.157 4.170 -0.119 0.000 0.285 68 I C 1.369 177.499 176.117 0.022 0.000 1.173 68 I CA 0.721 62.042 61.300 0.035 0.000 1.396 68 I CB -0.509 37.505 38.000 0.022 0.000 1.470 68 I HN 0.579 nan 8.210 nan 0.000 0.586 69 G N 3.090 111.901 108.800 0.019 0.000 4.204 69 G HA2 0.187 4.076 3.960 -0.119 0.000 0.198 69 G HA3 0.187 4.076 3.960 -0.119 0.000 0.198 69 G C 0.872 175.749 174.900 -0.038 0.000 0.964 69 G CA 0.252 45.345 45.100 -0.012 0.000 0.914 69 G HN 0.878 nan 8.290 nan 0.000 0.317 70 G N 1.260 110.025 108.800 -0.058 0.000 2.143 70 G HA2 0.003 3.891 3.960 -0.119 0.000 0.248 70 G HA3 0.003 3.891 3.960 -0.119 0.000 0.248 70 G C 0.336 175.049 174.900 -0.311 0.000 0.991 70 G CA 1.291 46.300 45.100 -0.151 0.000 0.689 70 G HN 2.187 nan 8.290 nan 0.000 0.522 71 K N -2.115 118.110 120.400 -0.293 0.000 7.206 71 K HA -0.180 4.068 4.320 -0.119 0.000 0.574 71 K C -1.361 175.152 176.600 -0.144 0.000 2.585 71 K CA 0.850 56.995 56.287 -0.237 0.000 2.031 71 K CB -1.535 30.762 32.500 -0.337 0.000 2.135 71 K HN 0.404 nan 8.250 nan 0.000 0.221 72 P HA 0.099 nan 4.420 nan 0.000 0.275 72 P C -0.239 177.032 177.300 -0.049 0.000 1.290 72 P CA 0.764 63.826 63.100 -0.062 0.000 0.746 72 P CB -0.036 31.634 31.700 -0.050 0.000 1.708 73 A N -0.094 122.704 122.820 -0.037 0.000 2.561 73 A HA 0.246 4.494 4.320 -0.119 0.000 0.251 73 A C 1.380 178.951 177.584 -0.021 0.000 1.062 73 A CA 1.144 53.166 52.037 -0.026 0.000 0.761 73 A CB -1.200 17.787 19.000 -0.022 0.000 0.986 73 A HN 0.614 nan 8.150 nan 0.000 0.510 74 S N 1.501 117.191 115.700 -0.016 0.000 2.083 74 S HA -0.308 4.090 4.470 -0.119 0.000 0.220 74 S C 1.048 175.645 174.600 -0.006 0.000 1.119 74 S CA 2.644 60.838 58.200 -0.009 0.000 1.692 74 S CB -1.909 61.287 63.200 -0.006 0.000 2.260 74 S HN 2.282 nan 8.310 nan 0.000 0.584 75 V N 0.180 120.087 119.914 -0.011 0.000 3.444 75 V HA -0.329 3.719 4.120 -0.119 0.000 0.197 75 V C 1.529 177.632 176.094 0.016 0.000 0.437 75 V CA 1.996 64.294 62.300 -0.003 0.000 1.061 75 V CB -3.402 28.422 31.823 0.003 0.000 1.198 75 V HN 1.768 nan 8.190 nan 0.000 1.198 76 S N 0.055 115.760 115.700 0.008 0.000 4.257 76 S HA -0.053 4.345 4.470 -0.119 0.000 0.534 76 S C 0.744 175.355 174.600 0.019 0.000 0.944 76 S CA 1.651 59.857 58.200 0.011 0.000 3.358 76 S CB -0.351 62.852 63.200 0.005 0.000 2.330 76 S HN 2.463 nan 8.310 nan 0.000 0.246 77 A N 0.865 123.695 122.820 0.017 0.000 2.346 77 A HA 0.799 5.047 4.320 -0.119 0.000 0.313 77 A C -2.808 174.793 177.584 0.028 0.000 1.140 77 A CA -2.110 49.938 52.037 0.019 0.000 0.826 77 A CB -0.109 18.896 19.000 0.008 0.000 1.332 77 A HN 0.605 nan 8.150 nan 0.000 0.457 78 P HA 0.120 nan 4.420 nan 0.000 0.264 78 P C -0.535 176.788 177.300 0.039 0.000 1.183 78 P CA 0.121 63.249 63.100 0.047 0.000 0.763 78 P CB 0.301 32.016 31.700 0.025 0.000 0.807 79 R N 2.578 123.115 120.500 0.060 0.000 2.438 79 R HA 0.138 4.407 4.340 -0.119 0.000 0.287 79 R C 0.481 176.792 176.300 0.019 0.000 1.077 79 R CA -0.132 55.973 56.100 0.008 0.000 1.034 79 R CB 0.354 30.628 30.300 -0.044 0.000 0.993 79 R HN 0.555 nan 8.270 nan 0.000 0.459 80 E N 2.268 122.463 120.200 -0.007 0.000 2.229 80 E HA 0.059 4.338 4.350 -0.119 0.000 0.283 80 E C -0.913 175.715 176.600 0.045 0.000 1.030 80 E CA -0.486 55.946 56.400 0.053 0.000 0.836 80 E CB 0.469 30.189 29.700 0.034 0.000 1.068 80 E HN 0.394 nan 8.360 nan 0.000 0.401 81 H N 5.571 124.764 119.070 0.204 0.000 2.641 81 H HA 0.255 4.740 4.556 -0.117 0.000 0.295 81 H C -2.050 173.476 175.328 0.330 0.000 1.070 81 H CA -1.884 54.339 56.048 0.292 0.000 1.257 81 H CB 0.776 30.789 29.762 0.419 0.000 1.393 81 H HN 0.381 nan 8.280 nan 0.000 0.464 82 P HA 0.034 nan 4.420 nan 0.000 0.275 82 P C -0.733 176.873 177.300 0.511 0.000 1.228 82 P CA -0.175 63.123 63.100 0.330 0.000 0.786 82 P CB 0.999 32.816 31.700 0.195 0.000 0.927 83 F N 1.069 121.115 119.950 0.159 0.000 2.421 83 F HA 0.264 4.720 4.527 -0.118 0.000 0.337 83 F C 0.431 176.287 175.800 0.093 0.000 1.105 83 F CA -1.236 56.850 58.000 0.143 0.000 1.049 83 F CB 1.460 40.569 39.000 0.183 0.000 1.139 83 F HN -0.027 nan 8.300 nan 0.000 0.479 84 V N 5.628 125.647 119.914 0.176 0.000 2.328 84 V HA 0.296 4.344 4.120 -0.119 0.000 0.278 84 V C 0.053 176.181 176.094 0.056 0.000 1.021 84 V CA -0.751 61.606 62.300 0.096 0.000 0.838 84 V CB 1.083 32.932 31.823 0.044 0.000 0.999 84 V HN 0.471 nan 8.190 nan 0.000 0.447 85 L N 5.730 126.989 121.223 0.060 0.000 2.380 85 L HA 0.421 4.689 4.340 -0.119 0.000 0.273 85 L C 0.240 177.090 176.870 -0.033 0.000 1.138 85 L CA 0.086 54.926 54.840 0.000 0.000 0.832 85 L CB 0.506 42.562 42.059 -0.005 0.000 1.124 85 L HN 0.644 nan 8.230 nan 0.000 0.454 86 Q N 1.234 120.992 119.800 -0.070 0.000 2.458 86 Q HA 0.446 4.714 4.340 -0.119 0.000 0.282 86 Q C -0.894 175.059 176.000 -0.078 0.000 1.106 86 Q CA -0.745 55.021 55.803 -0.063 0.000 0.814 86 Q CB 2.344 31.046 28.738 -0.062 0.000 1.425 86 Q HN 0.613 nan 8.270 nan 0.000 0.437 87 S N -0.394 115.271 115.700 -0.058 0.000 2.632 87 S HA 0.341 4.739 4.470 -0.119 0.000 0.271 87 S C -0.147 174.419 174.600 -0.057 0.000 1.260 87 S CA -0.397 57.769 58.200 -0.057 0.000 1.010 87 S CB 1.320 64.497 63.200 -0.038 0.000 0.965 87 S HN 0.491 nan 8.310 nan 0.000 0.534 88 V N 3.814 123.695 119.914 -0.055 0.000 3.382 88 V HA 0.348 4.397 4.120 -0.119 0.000 0.296 88 V C 1.615 177.691 176.094 -0.030 0.000 1.529 88 V CA 0.972 63.244 62.300 -0.046 0.000 1.048 88 V CB -0.257 31.531 31.823 -0.058 0.000 0.878 88 V HN 0.968 nan 8.190 nan 0.000 0.442 89 G N 1.076 109.859 108.800 -0.028 0.000 2.469 89 G HA2 -0.160 3.728 3.960 -0.119 0.000 0.219 89 G HA3 -0.160 3.728 3.960 -0.119 0.000 0.219 89 G C 1.222 176.115 174.900 -0.013 0.000 1.150 89 G CA 0.873 45.962 45.100 -0.018 0.000 0.763 89 G HN 0.857 nan 8.290 nan 0.000 0.561 90 G N -0.667 108.125 108.800 -0.013 0.000 3.414 90 G HA2 0.468 4.357 3.960 -0.119 0.000 0.258 90 G HA3 0.468 4.357 3.960 -0.119 0.000 0.258 90 G C 0.060 174.956 174.900 -0.007 0.000 1.348 90 G CA -0.111 44.983 45.100 -0.009 0.000 1.319 90 G HN 0.453 nan 8.290 nan 0.000 0.555 91 Q N -1.070 118.726 119.800 -0.006 0.000 2.805 91 Q HA 0.134 4.402 4.340 -0.119 0.000 0.257 91 Q C -1.621 174.379 176.000 0.001 0.000 0.977 91 Q CA -0.529 55.273 55.803 -0.002 0.000 0.901 91 Q CB 1.066 29.802 28.738 -0.003 0.000 1.778 91 Q HN 0.126 nan 8.270 nan 0.000 0.441 92 T N 3.136 117.694 114.554 0.007 0.000 2.770 92 T HA 0.524 4.803 4.350 -0.119 0.000 0.297 92 T C -0.648 174.065 174.700 0.021 0.000 0.997 92 T CA -0.296 61.812 62.100 0.012 0.000 0.949 92 T CB 0.061 68.937 68.868 0.013 0.000 0.941 92 T HN 0.259 nan 8.240 nan 0.000 0.457 93 L N 4.426 125.662 121.223 0.022 0.000 2.296 93 L HA 0.617 4.886 4.340 -0.119 0.000 0.286 93 L C 0.731 177.630 176.870 0.047 0.000 1.023 93 L CA -0.819 54.041 54.840 0.033 0.000 0.812 93 L CB 1.499 43.571 42.059 0.021 0.000 1.223 93 L HN 0.646 nan 8.230 nan 0.000 0.421 94 T N -0.147 114.450 114.554 0.071 0.000 2.924 94 T HA 0.727 5.005 4.350 -0.119 0.000 0.291 94 T C -0.469 174.300 174.700 0.116 0.000 1.045 94 T CA -0.778 61.376 62.100 0.088 0.000 1.015 94 T CB 2.268 71.192 68.868 0.094 0.000 1.103 94 T HN 0.137 nan 8.240 nan 0.000 0.496 95 V N 2.837 122.814 119.914 0.105 0.000 2.459 95 V HA 0.715 4.763 4.120 -0.119 0.000 0.295 95 V C -0.661 175.524 176.094 0.152 0.000 1.029 95 V CA -0.891 61.453 62.300 0.074 0.000 0.874 95 V CB 0.659 32.497 31.823 0.026 0.000 0.985 95 V HN 0.936 nan 8.190 nan 0.000 0.438 96 F N 2.050 122.006 119.950 0.011 0.000 2.551 96 F HA 0.894 5.430 4.527 0.015 0.000 0.316 96 F C -0.021 175.783 175.800 0.007 0.000 1.089 96 F CA -0.654 57.351 58.000 0.008 0.000 0.915 96 F CB 1.720 40.724 39.000 0.007 0.000 1.186 96 F HN 0.491 nan 8.300 nan 0.000 0.456 97 T N -0.429 114.196 114.554 0.117 0.000 2.918 97 T HA 0.556 4.834 4.350 -0.119 0.000 0.286 97 T C -1.121 173.649 174.700 0.117 0.000 1.026 97 T CA -0.703 61.407 62.100 0.015 0.000 1.031 97 T CB 1.985 70.860 68.868 0.012 0.000 1.046 97 T HN 0.935 nan 8.240 nan 0.000 0.479 98 E N 1.632 121.866 120.200 0.056 0.000 2.235 98 E HA 0.448 4.727 4.350 -0.119 0.000 0.252 98 E C -0.106 176.517 176.600 0.037 0.000 0.886 98 E CA -0.692 55.758 56.400 0.082 0.000 0.767 98 E CB 1.129 30.890 29.700 0.101 0.000 1.205 98 E HN 0.835 nan 8.360 nan 0.000 0.421 99 S N 2.485 118.206 115.700 0.036 0.000 2.634 99 S HA 0.149 4.547 4.470 -0.119 0.000 0.261 99 S C 1.032 175.643 174.600 0.018 0.000 1.271 99 S CA -0.318 57.894 58.200 0.021 0.000 0.985 99 S CB 1.538 64.749 63.200 0.020 0.000 0.968 99 S HN 0.452 nan 8.310 nan 0.000 0.568 100 S N 1.036 116.743 115.700 0.012 0.000 2.419 100 S HA -0.080 4.318 4.470 -0.119 0.000 0.233 100 S C 1.806 176.413 174.600 0.012 0.000 1.016 100 S CA 1.178 59.385 58.200 0.010 0.000 0.974 100 S CB -0.632 62.571 63.200 0.006 0.000 0.786 100 S HN 0.933 nan 8.310 nan 0.000 0.492 101 S N 0.558 116.266 115.700 0.013 0.000 2.671 101 S HA 0.135 4.534 4.470 -0.119 0.000 0.220 101 S C 0.171 174.780 174.600 0.016 0.000 0.951 101 S CA 0.035 58.242 58.200 0.013 0.000 0.932 101 S CB -0.236 62.971 63.200 0.011 0.000 0.777 101 S HN 0.383 nan 8.310 nan 0.000 0.508 102 D N 0.121 120.534 120.400 0.022 0.000 2.911 102 D HA -0.142 4.426 4.640 -0.119 0.000 0.199 102 D C 0.044 176.363 176.300 0.033 0.000 1.041 102 D CA 0.936 54.952 54.000 0.028 0.000 1.013 102 D CB -0.924 39.889 40.800 0.021 0.000 1.093 102 D HN 0.537 nan 8.370 nan 0.000 0.431 103 K N 1.195 121.613 120.400 0.031 0.000 2.401 103 K HA 0.277 4.525 4.320 -0.119 0.000 0.278 103 K C -0.082 176.550 176.600 0.053 0.000 1.018 103 K CA 0.189 56.496 56.287 0.033 0.000 0.981 103 K CB 0.494 33.010 32.500 0.027 0.000 0.933 103 K HN 0.159 nan 8.250 nan 0.000 0.477 104 L N 2.477 123.733 121.223 0.055 0.000 2.322 104 L HA 0.342 4.611 4.340 -0.119 0.000 0.281 104 L C -0.136 176.780 176.870 0.075 0.000 1.014 104 L CA -0.601 54.292 54.840 0.089 0.000 0.815 104 L CB 1.903 43.999 42.059 0.060 0.000 1.247 104 L HN 0.603 nan 8.230 nan 0.000 0.421 105 S N 3.143 118.912 115.700 0.116 0.000 2.536 105 S HA 0.560 4.958 4.470 -0.119 0.000 0.271 105 S C -1.036 173.642 174.600 0.129 0.000 1.134 105 S CA -0.634 57.620 58.200 0.089 0.000 0.897 105 S CB 1.372 64.610 63.200 0.063 0.000 1.094 105 S HN 0.518 nan 8.310 nan 0.000 0.473 106 L N 4.706 125.985 121.223 0.094 0.000 2.295 106 L HA 0.367 4.635 4.340 -0.119 0.000 0.288 106 L C 1.010 177.930 176.870 0.082 0.000 1.079 106 L CA -0.380 54.525 54.840 0.109 0.000 0.830 106 L CB 0.775 42.875 42.059 0.068 0.000 1.200 106 L HN 0.778 nan 8.230 nan 0.000 0.438 107 E N 2.578 122.830 120.200 0.087 0.000 2.230 107 E HA 0.161 4.439 4.350 -0.119 0.000 0.192 107 E C 0.893 177.523 176.600 0.050 0.000 0.987 107 E CA 0.411 56.844 56.400 0.056 0.000 0.841 107 E CB 0.617 30.343 29.700 0.044 0.000 0.783 107 E HN 0.793 nan 8.360 nan 0.000 0.481 108 G N 0.029 108.865 108.800 0.060 0.000 2.320 108 G HA2 0.421 4.309 3.960 -0.119 0.000 0.296 108 G HA3 0.421 4.309 3.960 -0.119 0.000 0.296 108 G C -1.524 173.414 174.900 0.062 0.000 1.306 108 G CA -0.950 44.184 45.100 0.056 0.000 0.836 108 G HN -0.017 nan 8.290 nan 0.000 0.517 109 I N 0.209 120.815 120.570 0.060 0.000 2.493 109 I HA 0.416 4.515 4.170 -0.119 0.000 0.298 109 I C 0.177 176.332 176.117 0.064 0.000 0.998 109 I CA -1.206 60.128 61.300 0.057 0.000 1.137 109 I CB 2.209 40.237 38.000 0.046 0.000 1.310 109 I HN 0.204 nan 8.210 nan 0.000 0.445 110 V N 6.407 126.353 119.914 0.053 0.000 2.421 110 V HA -0.014 4.034 4.120 -0.119 0.000 0.271 110 V C 1.022 177.129 176.094 0.022 0.000 1.031 110 V CA 0.016 62.345 62.300 0.048 0.000 1.032 110 V CB 0.980 32.817 31.823 0.025 0.000 1.009 110 V HN 0.707 nan 8.190 nan 0.000 0.477 111 V N 1.966 121.900 119.914 0.033 0.000 3.644 111 V HA 0.365 4.413 4.120 -0.119 0.000 0.267 111 V C 0.277 176.285 176.094 -0.143 0.000 1.277 111 V CA 0.413 62.708 62.300 -0.008 0.000 1.096 111 V CB 0.258 32.121 31.823 0.067 0.000 0.828 111 V HN 0.762 nan 8.190 nan 0.000 0.446 112 Q N 0.672 120.299 119.800 -0.289 0.000 2.320 112 Q HA 0.555 4.823 4.340 -0.119 0.000 0.272 112 Q C -1.162 174.575 176.000 -0.438 0.000 1.023 112 Q CA -0.420 55.046 55.803 -0.562 0.000 0.855 112 Q CB 2.182 30.111 28.738 -1.349 0.000 1.367 112 Q HN 0.524 nan 8.270 nan 0.000 0.406 113 R N 1.447 121.756 120.500 -0.317 0.000 2.740 113 R HA 1.010 5.279 4.340 -0.119 0.000 0.282 113 R C -1.266 174.923 176.300 -0.185 0.000 0.969 113 R CA -0.775 55.213 56.100 -0.187 0.000 0.918 113 R CB 2.223 32.453 30.300 -0.116 0.000 1.175 113 R HN 0.703 nan 8.270 nan 0.000 0.464 114 A N 1.282 124.021 122.820 -0.136 0.000 2.601 114 A HA 0.410 4.659 4.320 -0.119 0.000 0.291 114 A C -1.705 175.745 177.584 -0.224 0.000 1.075 114 A CA -0.699 51.254 52.037 -0.139 0.000 0.671 114 A CB 2.076 21.051 19.000 -0.042 0.000 1.277 114 A HN 0.700 nan 8.150 nan 0.000 0.417 115 E N 0.250 120.307 120.200 -0.239 0.000 2.191 115 E HA 0.440 4.719 4.350 -0.119 0.000 0.263 115 E C -1.185 175.210 176.600 -0.343 0.000 0.881 115 E CA -0.480 55.770 56.400 -0.250 0.000 0.757 115 E CB 1.580 31.208 29.700 -0.120 0.000 1.147 115 E HN 0.802 nan 8.360 nan 0.000 0.414 116 C N 5.448 124.479 119.300 -0.447 0.000 2.464 116 C HA 0.466 4.854 4.460 -0.119 0.000 0.370 116 C C 0.014 174.993 174.990 -0.018 0.000 1.267 116 C CA -0.427 58.412 59.018 -0.298 0.000 1.781 116 C CB -0.854 26.704 27.740 -0.303 0.000 2.431 116 C HN 0.685 nan 8.230 nan 0.000 0.556 117 R N 5.450 126.029 120.500 0.132 0.000 2.457 117 R HA 0.510 4.778 4.340 -0.119 0.000 0.284 117 R C -2.359 174.096 176.300 0.257 0.000 1.024 117 R CA -1.706 54.483 56.100 0.150 0.000 1.025 117 R CB 0.445 30.823 30.300 0.131 0.000 1.063 117 R HN 0.516 nan 8.270 nan 0.000 0.493 118 P HA 0.055 nan 4.420 nan 0.000 0.268 118 P C -0.928 176.475 177.300 0.172 0.000 1.208 118 P CA 0.146 63.471 63.100 0.375 0.000 0.777 118 P CB 0.761 32.632 31.700 0.285 0.000 0.875 119 A N 0.000 122.825 122.820 0.008 0.000 2.254 119 A HA 0.000 4.248 4.320 -0.119 0.000 0.244 119 A CA 0.000 51.913 52.037 -0.207 0.000 0.836 119 A CB 0.000 18.646 19.000 -0.590 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486