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 2cvl_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAVKTDRAPA AIGPYAQAVK AGGFVFVSGQ IPLAPDGSLV EGDIRVQTER DATA SEQUENCE VXENLKAVLE AAGSGLSRVV QTTCFLADXE DFPGFNEVYA RYFTPPYPAR DATA SEQUENCE ATVAVKALPR GVRVEVACVA LAE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.642 176.600 0.070 0.000 1.382 2 E CA 0.000 56.436 56.400 0.060 0.000 0.976 2 E CB 0.000 29.736 29.700 0.060 0.000 0.812 3 A N 2.626 125.481 122.820 0.059 0.000 2.371 3 A HA 0.576 4.848 4.320 -0.080 0.000 0.257 3 A C -0.277 177.343 177.584 0.061 0.000 1.089 3 A CA -0.286 51.789 52.037 0.063 0.000 0.794 3 A CB 0.942 19.972 19.000 0.050 0.000 1.029 3 A HN 0.280 nan 8.150 nan 0.000 0.488 4 V N 2.489 122.445 119.914 0.070 0.000 2.448 4 V HA 0.512 4.584 4.120 -0.080 0.000 0.295 4 V C 0.061 176.189 176.094 0.057 0.000 1.025 4 V CA -0.515 61.823 62.300 0.062 0.000 0.859 4 V CB 1.348 33.214 31.823 0.072 0.000 0.988 4 V HN 0.921 nan 8.190 nan 0.000 0.431 5 K N 2.563 122.989 120.400 0.043 0.000 2.443 5 K HA 0.724 4.996 4.320 -0.080 0.000 0.252 5 K C -1.154 175.465 176.600 0.030 0.000 0.933 5 K CA -0.293 56.016 56.287 0.036 0.000 0.792 5 K CB 2.193 34.709 32.500 0.026 0.000 1.185 5 K HN 0.754 nan 8.250 nan 0.000 0.425 6 T N 1.349 115.922 114.554 0.031 0.000 2.956 6 T HA 0.169 4.471 4.350 -0.080 0.000 0.312 6 T C -0.472 174.242 174.700 0.022 0.000 1.151 6 T CA -0.654 61.462 62.100 0.025 0.000 1.024 6 T CB 1.092 69.977 68.868 0.027 0.000 1.140 6 T HN 0.713 nan 8.240 nan 0.000 0.473 7 D N 2.654 123.064 120.400 0.017 0.000 2.339 7 D HA 0.084 4.676 4.640 -0.080 0.000 0.217 7 D C 1.320 177.629 176.300 0.016 0.000 1.050 7 D CA -0.002 54.007 54.000 0.015 0.000 0.856 7 D CB 0.071 40.878 40.800 0.011 0.000 0.922 7 D HN 0.475 nan 8.370 nan 0.000 0.518 8 R N -0.106 120.405 120.500 0.017 0.000 2.310 8 R HA 0.434 4.726 4.340 -0.080 0.000 0.202 8 R C 0.285 176.596 176.300 0.019 0.000 0.933 8 R CA 0.313 56.423 56.100 0.016 0.000 1.054 8 R CB 0.478 30.787 30.300 0.015 0.000 0.985 8 R HN 0.171 nan 8.270 nan 0.000 0.489 9 A N 1.619 124.453 122.820 0.024 0.000 2.469 9 A HA 0.529 4.801 4.320 -0.080 0.000 0.299 9 A C -2.613 174.991 177.584 0.034 0.000 1.098 9 A CA -2.021 50.033 52.037 0.029 0.000 0.737 9 A CB 1.287 20.309 19.000 0.037 0.000 1.312 9 A HN -0.157 nan 8.150 nan 0.000 0.414 10 P HA 0.253 nan 4.420 nan 0.000 0.266 10 P C 0.122 177.449 177.300 0.045 0.000 1.195 10 P CA 0.456 63.580 63.100 0.040 0.000 0.768 10 P CB 0.636 32.365 31.700 0.047 0.000 0.838 11 A N 3.360 126.195 122.820 0.024 0.000 2.406 11 A HA 0.432 4.704 4.320 -0.080 0.000 0.243 11 A C 0.717 178.297 177.584 -0.007 0.000 1.082 11 A CA -0.044 51.996 52.037 0.005 0.000 0.786 11 A CB -0.402 18.589 19.000 -0.015 0.000 1.029 11 A HN 0.665 nan 8.150 nan 0.000 0.495 12 A N 1.032 123.808 122.820 -0.073 0.000 2.520 12 A HA 0.395 4.667 4.320 -0.080 0.000 0.245 12 A C 0.715 178.110 177.584 -0.315 0.000 1.072 12 A CA 0.374 52.245 52.037 -0.276 0.000 0.761 12 A CB -0.557 18.084 19.000 -0.598 0.000 1.004 12 A HN 1.436 nan 8.150 nan 0.000 0.499 13 I N 0.715 121.154 120.570 -0.218 0.000 3.801 13 I HA 0.600 4.722 4.170 -0.080 0.000 0.338 13 I C 0.459 176.507 176.117 -0.116 0.000 1.513 13 I CA 0.215 61.461 61.300 -0.090 0.000 1.197 13 I CB -0.525 37.509 38.000 0.056 0.000 1.300 13 I HN 0.608 nan 8.210 nan 0.000 0.433 14 G N 2.060 110.616 108.800 -0.406 0.000 2.342 14 G HA2 0.306 4.218 3.960 -0.080 0.000 0.297 14 G HA3 0.306 4.218 3.960 -0.080 0.000 0.297 14 G C -3.153 171.537 174.900 -0.349 0.000 1.313 14 G CA -0.613 44.353 45.100 -0.222 0.000 0.830 14 G HN -0.022 nan 8.290 nan 0.000 0.506 15 P HA 0.296 nan 4.420 nan 0.000 0.241 15 P C -1.452 175.894 177.300 0.077 0.000 1.760 15 P CA 0.295 63.374 63.100 -0.035 0.000 1.081 15 P CB -0.990 30.721 31.700 0.020 0.000 1.975 16 Y N -1.126 119.181 120.300 0.011 0.000 2.624 16 Y HA 0.725 5.230 4.550 -0.076 0.000 0.334 16 Y C -1.446 174.467 175.900 0.022 0.000 1.155 16 Y CA -2.075 56.035 58.100 0.016 0.000 1.046 16 Y CB 0.410 38.881 38.460 0.019 0.000 1.316 16 Y HN 0.190 nan 8.280 nan 0.000 0.457 17 A N 1.872 124.860 122.820 0.281 0.000 2.295 17 A HA 0.425 4.697 4.320 -0.080 0.000 0.318 17 A C 0.509 178.264 177.584 0.285 0.000 1.134 17 A CA -0.733 51.418 52.037 0.190 0.000 0.827 17 A CB 1.079 20.154 19.000 0.124 0.000 1.136 17 A HN 0.972 nan 8.150 nan 0.000 0.493 18 Q N -0.024 119.898 119.800 0.203 0.000 2.096 18 Q HA 0.064 4.356 4.340 -0.080 0.000 0.204 18 Q C 0.614 176.708 176.000 0.156 0.000 0.982 18 Q CA 1.632 57.551 55.803 0.193 0.000 0.850 18 Q CB -0.135 28.679 28.738 0.127 0.000 0.901 18 Q HN 0.898 nan 8.270 nan 0.000 0.422 19 A N -0.747 122.157 122.820 0.141 0.000 2.608 19 A HA 0.608 4.880 4.320 -0.080 0.000 0.292 19 A C -1.599 176.074 177.584 0.149 0.000 1.066 19 A CA -0.673 51.451 52.037 0.144 0.000 0.676 19 A CB 1.749 20.820 19.000 0.119 0.000 1.277 19 A HN -0.048 nan 8.150 nan 0.000 0.413 20 V N 1.451 121.483 119.914 0.197 0.000 2.638 20 V HA 0.425 4.497 4.120 -0.080 0.000 0.306 20 V C -0.483 175.770 176.094 0.266 0.000 1.052 20 V CA -0.706 61.712 62.300 0.197 0.000 0.885 20 V CB 2.001 33.927 31.823 0.172 0.000 0.999 20 V HN 0.820 nan 8.190 nan 0.000 0.424 21 K N 3.298 123.813 120.400 0.191 0.000 2.211 21 K HA 0.863 5.135 4.320 -0.080 0.000 0.275 21 K C -0.432 176.293 176.600 0.208 0.000 1.024 21 K CA -0.285 56.114 56.287 0.185 0.000 0.887 21 K CB 1.928 34.492 32.500 0.106 0.000 1.084 21 K HN 0.884 nan 8.250 nan 0.000 0.463 22 A N 0.908 123.900 122.820 0.287 0.000 2.582 22 A HA 0.566 4.838 4.320 -0.080 0.000 0.297 22 A C 0.276 178.052 177.584 0.320 0.000 1.059 22 A CA -0.130 52.066 52.037 0.265 0.000 0.705 22 A CB 1.209 20.355 19.000 0.243 0.000 1.279 22 A HN 0.740 nan 8.150 nan 0.000 0.404 23 G N 0.237 109.156 108.800 0.198 0.000 2.258 23 G HA2 0.191 4.103 3.960 -0.080 0.000 0.274 23 G HA3 0.191 4.103 3.960 -0.080 0.000 0.274 23 G C 1.772 176.710 174.900 0.062 0.000 1.021 23 G CA 1.738 46.945 45.100 0.178 0.000 0.798 23 G HN 3.010 nan 8.290 nan 0.000 0.507 24 G N -2.863 105.915 108.800 -0.036 0.000 2.175 24 G HA2 -0.141 3.771 3.960 -0.080 0.000 0.244 24 G HA3 -0.141 3.771 3.960 -0.080 0.000 0.244 24 G C 0.252 174.871 174.900 -0.469 0.000 0.982 24 G CA 0.528 45.467 45.100 -0.268 0.000 0.641 24 G HN 1.245 nan 8.290 nan 0.000 0.527 25 F N -0.984 118.938 119.950 -0.046 0.000 2.618 25 F HA 0.743 5.223 4.527 -0.079 0.000 0.332 25 F C 0.220 175.888 175.800 -0.221 0.000 1.061 25 F CA -1.293 56.574 58.000 -0.223 0.000 0.974 25 F CB 2.330 41.020 39.000 -0.517 0.000 1.310 25 F HN -0.028 nan 8.300 nan 0.000 0.491 26 V N 2.037 121.903 119.914 -0.081 0.000 2.407 26 V HA 0.337 4.409 4.120 -0.080 0.000 0.291 26 V C -1.070 174.904 176.094 -0.200 0.000 1.018 26 V CA -0.823 61.455 62.300 -0.038 0.000 0.842 26 V CB 1.271 33.105 31.823 0.018 0.000 0.996 26 V HN 0.451 nan 8.190 nan 0.000 0.426 27 F N 4.012 124.019 119.950 0.094 0.000 2.361 27 F HA 0.535 5.015 4.527 -0.079 0.000 0.364 27 F C 0.223 176.055 175.800 0.052 0.000 1.120 27 F CA -0.660 57.373 58.000 0.055 0.000 1.102 27 F CB 1.565 40.588 39.000 0.039 0.000 1.183 27 F HN 0.183 nan 8.300 nan 0.000 0.476 28 V N 3.056 123.064 119.914 0.157 0.000 2.394 28 V HA 0.291 4.363 4.120 -0.080 0.000 0.282 28 V C 0.281 176.432 176.094 0.094 0.000 1.031 28 V CA -0.777 61.594 62.300 0.118 0.000 0.881 28 V CB 1.411 33.286 31.823 0.087 0.000 0.982 28 V HN 0.778 nan 8.190 nan 0.000 0.451 29 S N 2.863 118.604 115.700 0.069 0.000 2.576 29 S HA 0.266 4.688 4.470 -0.080 0.000 0.272 29 S C 0.871 175.453 174.600 -0.030 0.000 1.352 29 S CA 0.068 58.251 58.200 -0.028 0.000 1.021 29 S CB 0.736 63.868 63.200 -0.113 0.000 0.887 29 S HN 1.113 nan 8.310 nan 0.000 0.542 30 G N 2.023 110.774 108.800 -0.082 0.000 2.298 30 G HA2 0.196 4.108 3.960 -0.080 0.000 0.263 30 G HA3 0.196 4.108 3.960 -0.080 0.000 0.263 30 G C -0.269 174.624 174.900 -0.012 0.000 1.229 30 G CA -0.376 44.715 45.100 -0.016 0.000 0.976 30 G HN 0.465 nan 8.290 nan 0.000 0.459 31 Q N 0.861 120.684 119.800 0.039 0.000 2.235 31 Q HA 0.482 4.774 4.340 -0.080 0.000 0.250 31 Q C 0.614 176.647 176.000 0.055 0.000 0.909 31 Q CA -0.266 55.567 55.803 0.050 0.000 0.910 31 Q CB 2.070 30.838 28.738 0.052 0.000 1.223 31 Q HN 0.721 nan 8.270 nan 0.000 0.432 32 I N -1.318 119.285 120.570 0.054 0.000 3.067 32 I HA 0.566 4.688 4.170 -0.080 0.000 0.312 32 I C -2.211 173.934 176.117 0.047 0.000 1.073 32 I CA -2.951 58.380 61.300 0.052 0.000 1.016 32 I CB 2.361 40.392 38.000 0.050 0.000 1.227 32 I HN 0.254 nan 8.210 nan 0.000 0.456 33 P HA 0.216 nan 4.420 nan 0.000 0.235 33 P C -0.880 176.440 177.300 0.033 0.000 1.720 33 P CA 0.389 63.510 63.100 0.036 0.000 1.003 33 P CB -0.258 31.466 31.700 0.040 0.000 1.968 34 L N 1.027 122.271 121.223 0.035 0.000 2.334 34 L HA 0.652 4.944 4.340 -0.080 0.000 0.276 34 L C 0.825 177.711 176.870 0.027 0.000 1.014 34 L CA -1.164 53.697 54.840 0.033 0.000 0.815 34 L CB 2.001 44.086 42.059 0.043 0.000 1.268 34 L HN 0.076 nan 8.230 nan 0.000 0.428 35 A N 3.746 126.581 122.820 0.023 0.000 2.313 35 A HA 0.452 4.724 4.320 -0.080 0.000 0.261 35 A C -1.813 175.784 177.584 0.020 0.000 1.090 35 A CA -1.183 50.866 52.037 0.020 0.000 0.807 35 A CB 0.024 19.034 19.000 0.018 0.000 1.055 35 A HN 0.616 nan 8.150 nan 0.000 0.492 36 P HA -0.189 nan 4.420 nan 0.000 0.217 36 P C 0.486 177.796 177.300 0.016 0.000 1.148 36 P CA 1.807 64.918 63.100 0.018 0.000 0.828 36 P CB -0.008 31.701 31.700 0.015 0.000 0.783 37 D N -2.028 118.380 120.400 0.014 0.000 2.363 37 D HA 0.047 4.639 4.640 -0.080 0.000 0.226 37 D C 1.408 177.716 176.300 0.012 0.000 1.020 37 D CA 0.754 54.761 54.000 0.012 0.000 0.892 37 D CB -1.029 39.777 40.800 0.010 0.000 0.900 37 D HN 0.246 nan 8.370 nan 0.000 0.531 38 G N 0.026 108.835 108.800 0.016 0.000 2.175 38 G HA2 -0.282 3.630 3.960 -0.080 0.000 0.244 38 G HA3 -0.282 3.630 3.960 -0.080 0.000 0.244 38 G C 0.361 175.272 174.900 0.019 0.000 0.982 38 G CA 0.364 45.474 45.100 0.018 0.000 0.641 38 G HN 0.857 nan 8.290 nan 0.000 0.527 39 S N 0.924 116.635 115.700 0.017 0.000 2.565 39 S HA 0.657 5.079 4.470 -0.080 0.000 0.276 39 S C 0.608 175.220 174.600 0.020 0.000 1.326 39 S CA -0.787 57.423 58.200 0.017 0.000 1.045 39 S CB 2.081 65.290 63.200 0.015 0.000 0.918 39 S HN 0.928 nan 8.310 nan 0.000 0.505 40 L N 3.485 124.720 121.223 0.020 0.000 2.426 40 L HA 0.359 4.651 4.340 -0.080 0.000 0.271 40 L C -0.748 176.135 176.870 0.023 0.000 1.169 40 L CA -0.044 54.810 54.840 0.023 0.000 0.836 40 L CB 1.104 43.177 42.059 0.022 0.000 1.112 40 L HN 0.701 nan 8.230 nan 0.000 0.465 41 V N 5.895 125.824 119.914 0.025 0.000 2.294 41 V HA 0.298 4.370 4.120 -0.080 0.000 0.272 41 V C 0.440 176.550 176.094 0.028 0.000 1.027 41 V CA -0.775 61.541 62.300 0.025 0.000 0.823 41 V CB 1.061 32.900 31.823 0.026 0.000 1.030 41 V HN 0.721 nan 8.190 nan 0.000 0.457 42 E N 2.361 122.576 120.200 0.026 0.000 2.312 42 E HA 0.776 5.078 4.350 -0.080 0.000 0.259 42 E C 0.527 177.145 176.600 0.029 0.000 1.122 42 E CA 0.612 57.028 56.400 0.027 0.000 0.922 42 E CB 2.048 31.761 29.700 0.023 0.000 1.109 42 E HN 0.882 nan 8.360 nan 0.000 0.442 43 G N 1.153 109.972 108.800 0.031 0.000 2.334 43 G HA2 -0.041 3.871 3.960 -0.080 0.000 0.315 43 G HA3 -0.041 3.871 3.960 -0.080 0.000 0.315 43 G C -1.029 173.895 174.900 0.041 0.000 1.284 43 G CA -0.287 44.833 45.100 0.034 0.000 0.985 43 G HN 0.558 nan 8.290 nan 0.000 0.504 44 D N -0.918 119.509 120.400 0.044 0.000 2.393 44 D HA 0.430 5.022 4.640 -0.080 0.000 0.246 44 D C 1.714 178.055 176.300 0.067 0.000 1.275 44 D CA -0.171 53.861 54.000 0.053 0.000 0.979 44 D CB 0.501 41.332 40.800 0.052 0.000 1.101 44 D HN 0.646 nan 8.370 nan 0.000 0.505 45 I N -0.500 120.120 120.570 0.083 0.000 2.361 45 I HA -0.176 3.946 4.170 -0.080 0.000 0.251 45 I C 2.185 178.373 176.117 0.119 0.000 1.133 45 I CA 1.389 62.757 61.300 0.112 0.000 1.413 45 I CB -0.223 37.861 38.000 0.140 0.000 1.073 45 I HN 0.336 nan 8.210 nan 0.000 0.424 46 R N -0.635 119.923 120.500 0.096 0.000 2.075 46 R HA -0.081 4.211 4.340 -0.080 0.000 0.232 46 R C 2.221 178.564 176.300 0.072 0.000 1.126 46 R CA 1.601 57.752 56.100 0.084 0.000 0.963 46 R CB -0.493 29.848 30.300 0.069 0.000 0.858 46 R HN 0.286 nan 8.270 nan 0.000 0.435 47 V N 1.302 121.254 119.914 0.063 0.000 2.307 47 V HA -0.233 3.839 4.120 -0.080 0.000 0.245 47 V C 2.234 178.358 176.094 0.050 0.000 1.045 47 V CA 1.707 64.038 62.300 0.052 0.000 1.024 47 V CB -0.461 31.389 31.823 0.044 0.000 0.651 47 V HN 0.360 nan 8.190 nan 0.000 0.449 48 Q N -0.460 119.376 119.800 0.060 0.000 2.172 48 Q HA -0.146 4.146 4.340 -0.080 0.000 0.200 48 Q C 2.315 178.356 176.000 0.068 0.000 0.964 48 Q CA 1.845 57.683 55.803 0.060 0.000 0.855 48 Q CB -0.335 28.442 28.738 0.066 0.000 0.918 48 Q HN 0.599 nan 8.270 nan 0.000 0.444 49 T N 1.056 115.668 114.554 0.097 0.000 2.821 49 T HA -0.169 4.133 4.350 -0.080 0.000 0.267 49 T C 1.653 176.342 174.700 -0.019 0.000 1.046 49 T CA 1.308 63.473 62.100 0.109 0.000 1.139 49 T CB -0.095 68.875 68.868 0.170 0.000 0.871 49 T HN 0.393 nan 8.240 nan 0.000 0.454 50 E N 0.909 121.102 120.200 -0.011 0.000 2.077 50 E HA -0.233 4.069 4.350 -0.080 0.000 0.193 50 E C 2.365 178.898 176.600 -0.111 0.000 0.989 50 E CA 1.057 57.422 56.400 -0.057 0.000 0.800 50 E CB -0.010 29.722 29.700 0.054 0.000 0.746 50 E HN 0.140 nan 8.360 nan 0.000 0.452 51 R N 0.700 121.177 120.500 -0.039 0.000 2.081 51 R HA -0.037 4.255 4.340 -0.080 0.000 0.235 51 R C 0.836 177.100 176.300 -0.060 0.000 1.131 51 R CA 0.980 57.061 56.100 -0.032 0.000 0.960 51 R CB -0.699 29.604 30.300 0.004 0.000 0.856 51 R HN 0.040 nan 8.270 nan 0.000 0.436 55 N N 1.833 120.491 118.700 -0.069 0.000 2.106 55 N HA -0.007 4.685 4.740 -0.080 0.000 0.188 55 N C 2.156 177.658 175.510 -0.013 0.000 1.029 55 N CA 1.024 54.062 53.050 -0.020 0.000 0.848 55 N CB -0.207 38.281 38.487 0.001 0.000 1.007 55 N HN 0.133 nan 8.380 nan 0.000 0.423 56 L N 1.155 122.357 121.223 -0.035 0.000 2.012 56 L HA -0.176 4.116 4.340 -0.080 0.000 0.210 56 L C 2.484 179.347 176.870 -0.012 0.000 1.073 56 L CA 1.331 56.169 54.840 -0.003 0.000 0.748 56 L CB -0.391 41.670 42.059 0.004 0.000 0.891 56 L HN 0.193 nan 8.230 nan 0.000 0.431 57 K N 0.147 120.513 120.400 -0.057 0.000 2.032 57 K HA -0.231 4.041 4.320 -0.080 0.000 0.209 57 K C 2.113 178.711 176.600 -0.003 0.000 1.048 57 K CA 1.544 57.811 56.287 -0.033 0.000 0.927 57 K CB -0.133 32.356 32.500 -0.018 0.000 0.712 57 K HN 0.293 nan 8.250 nan 0.000 0.441 58 A N 0.507 123.327 122.820 0.000 0.000 1.902 58 A HA -0.107 4.165 4.320 -0.080 0.000 0.217 58 A C 2.239 179.836 177.584 0.021 0.000 1.181 58 A CA 1.670 53.714 52.037 0.011 0.000 0.623 58 A CB -0.602 18.405 19.000 0.013 0.000 0.818 58 A HN 0.187 nan 8.150 nan 0.000 0.443 59 V N 0.022 119.953 119.914 0.028 0.000 2.358 59 V HA -0.238 3.834 4.120 -0.080 0.000 0.246 59 V C 2.561 178.680 176.094 0.042 0.000 1.047 59 V CA 1.873 64.198 62.300 0.042 0.000 1.035 59 V CB -0.765 31.092 31.823 0.056 0.000 0.658 59 V HN 0.555 nan 8.190 nan 0.000 0.452 60 L N -0.295 120.951 121.223 0.038 0.000 2.046 60 L HA -0.203 4.089 4.340 -0.080 0.000 0.208 60 L C 2.603 179.490 176.870 0.028 0.000 1.077 60 L CA 1.768 56.631 54.840 0.039 0.000 0.747 60 L CB -0.617 41.467 42.059 0.042 0.000 0.896 60 L HN 0.383 nan 8.230 nan 0.000 0.432 61 E N 0.064 120.276 120.200 0.020 0.000 2.110 61 E HA -0.215 4.087 4.350 -0.080 0.000 0.193 61 E C 2.269 178.879 176.600 0.018 0.000 0.988 61 E CA 1.118 57.527 56.400 0.014 0.000 0.804 61 E CB -0.211 29.495 29.700 0.009 0.000 0.745 61 E HN 0.507 nan 8.360 nan 0.000 0.458 62 A N 1.279 124.113 122.820 0.023 0.000 2.015 62 A HA -0.020 4.252 4.320 -0.080 0.000 0.219 62 A C 2.253 179.854 177.584 0.028 0.000 1.163 62 A CA 1.395 53.447 52.037 0.025 0.000 0.646 62 A CB -0.319 18.699 19.000 0.029 0.000 0.806 62 A HN 0.263 nan 8.150 nan 0.000 0.448 63 A N -1.873 120.966 122.820 0.033 0.000 2.238 63 A HA 0.419 4.691 4.320 -0.080 0.000 0.208 63 A C 1.732 179.332 177.584 0.026 0.000 1.177 63 A CA 1.145 53.204 52.037 0.037 0.000 0.804 63 A CB -0.822 18.206 19.000 0.047 0.000 0.823 63 A HN 1.825 nan 8.150 nan 0.000 0.482 64 G N -1.213 107.599 108.800 0.019 0.000 2.141 64 G HA2 -0.219 3.693 3.960 -0.080 0.000 0.242 64 G HA3 -0.219 3.693 3.960 -0.080 0.000 0.242 64 G C 0.467 175.372 174.900 0.008 0.000 0.982 64 G CA 0.779 45.886 45.100 0.011 0.000 0.662 64 G HN 0.969 nan 8.290 nan 0.000 0.527 65 S N -1.382 114.326 115.700 0.014 0.000 2.702 65 S HA 0.973 5.395 4.470 -0.080 0.000 0.272 65 S C 0.477 175.087 174.600 0.017 0.000 1.068 65 S CA 0.757 58.966 58.200 0.015 0.000 0.964 65 S CB 1.699 64.913 63.200 0.023 0.000 1.307 65 S HN 1.947 nan 8.310 nan 0.000 0.567 66 G N -0.427 108.389 108.800 0.026 0.000 2.466 66 G HA2 0.387 4.299 3.960 -0.080 0.000 0.291 66 G HA3 0.387 4.299 3.960 -0.080 0.000 0.291 66 G C -0.075 174.853 174.900 0.047 0.000 1.460 66 G CA -0.658 44.455 45.100 0.022 0.000 0.791 66 G HN 0.617 nan 8.290 nan 0.000 0.505 67 L N 0.691 121.925 121.223 0.019 0.000 2.079 67 L HA -0.105 4.187 4.340 -0.080 0.000 0.210 67 L C 3.067 180.032 176.870 0.159 0.000 1.081 67 L CA 2.094 56.960 54.840 0.044 0.000 0.752 67 L CB -0.246 41.688 42.059 -0.209 0.000 0.896 67 L HN 0.660 nan 8.230 nan 0.000 0.433 68 S N -0.834 114.911 115.700 0.075 0.000 2.515 68 S HA -0.046 4.376 4.470 -0.080 0.000 0.231 68 S C 1.797 176.446 174.600 0.080 0.000 0.987 68 S CA 0.275 58.523 58.200 0.079 0.000 0.936 68 S CB -0.124 63.090 63.200 0.023 0.000 0.766 68 S HN 0.336 nan 8.310 nan 0.000 0.528 69 R N 0.941 121.490 120.500 0.081 0.000 2.334 69 R HA 0.366 4.658 4.340 -0.080 0.000 0.216 69 R C -0.080 176.270 176.300 0.084 0.000 0.905 69 R CA -0.100 56.038 56.100 0.063 0.000 1.064 69 R CB -0.682 29.641 30.300 0.038 0.000 1.046 69 R HN 0.352 nan 8.270 nan 0.000 0.508 70 V N 2.549 122.541 119.914 0.129 0.000 2.521 70 V HA -0.017 4.055 4.120 -0.080 0.000 0.286 70 V C 1.679 177.795 176.094 0.036 0.000 1.034 70 V CA 0.140 62.498 62.300 0.098 0.000 1.045 70 V CB 1.387 33.314 31.823 0.172 0.000 0.974 70 V HN 0.089 nan 8.190 nan 0.000 0.480 71 V N 1.381 121.304 119.914 0.015 0.000 3.621 71 V HA 0.359 4.431 4.120 -0.080 0.000 0.263 71 V C 0.337 176.405 176.094 -0.044 0.000 1.272 71 V CA 0.438 62.742 62.300 0.007 0.000 1.080 71 V CB 0.071 31.929 31.823 0.059 0.000 0.816 71 V HN 0.842 nan 8.190 nan 0.000 0.451 72 Q N 1.280 121.031 119.800 -0.081 0.000 2.352 72 Q HA 0.513 4.805 4.340 -0.080 0.000 0.270 72 Q C -1.383 174.553 176.000 -0.107 0.000 1.006 72 Q CA 0.052 55.796 55.803 -0.097 0.000 0.880 72 Q CB 2.621 31.299 28.738 -0.100 0.000 1.392 72 Q HN 0.603 nan 8.270 nan 0.000 0.401 73 T N -0.314 114.172 114.554 -0.113 0.000 2.893 73 T HA 0.676 4.978 4.350 -0.080 0.000 0.291 73 T C -0.592 174.040 174.700 -0.113 0.000 1.028 73 T CA -0.598 61.451 62.100 -0.085 0.000 0.995 73 T CB 1.890 70.731 68.868 -0.044 0.000 1.051 73 T HN 0.368 nan 8.240 nan 0.000 0.470 74 T N 2.075 116.554 114.554 -0.125 0.000 2.864 74 T HA 0.505 4.807 4.350 -0.080 0.000 0.310 74 T C -0.486 173.985 174.700 -0.381 0.000 1.040 74 T CA -0.527 61.407 62.100 -0.276 0.000 0.977 74 T CB -0.123 68.628 68.868 -0.194 0.000 0.976 74 T HN 0.911 nan 8.240 nan 0.000 0.459 75 C N 4.010 122.997 119.300 -0.522 0.000 2.351 75 C HA 0.722 5.134 4.460 -0.080 0.000 0.326 75 C C -0.313 174.222 174.990 -0.759 0.000 1.272 75 C CA -1.114 57.604 59.018 -0.501 0.000 1.650 75 C CB -0.809 26.705 27.740 -0.377 0.000 2.257 75 C HN 0.828 nan 8.230 nan 0.000 0.505 76 F N 2.749 122.555 119.950 -0.240 0.000 2.507 76 F HA 0.723 5.216 4.527 -0.055 0.000 0.325 76 F C -0.195 175.459 175.800 -0.244 0.000 1.116 76 F CA -0.752 57.131 58.000 -0.195 0.000 0.930 76 F CB 1.157 40.094 39.000 -0.105 0.000 1.146 76 F HN 0.208 nan 8.300 nan 0.000 0.447 77 L N 1.921 123.148 121.223 0.006 0.000 2.370 77 L HA 0.597 4.889 4.340 -0.080 0.000 0.266 77 L C 0.763 177.680 176.870 0.078 0.000 1.002 77 L CA -0.373 54.451 54.840 -0.026 0.000 0.818 77 L CB 1.984 43.993 42.059 -0.084 0.000 1.325 77 L HN 0.745 nan 8.230 nan 0.000 0.418 78 A N 0.256 123.106 122.820 0.050 0.000 2.123 78 A HA 0.094 4.366 4.320 -0.080 0.000 0.214 78 A C 0.523 178.138 177.584 0.051 0.000 1.152 78 A CA 0.969 53.032 52.037 0.044 0.000 0.728 78 A CB -0.275 18.740 19.000 0.025 0.000 0.814 78 A HN 0.713 nan 8.150 nan 0.000 0.464 82 D N 0.224 120.734 120.400 0.184 0.000 2.340 82 D HA 0.088 4.680 4.640 -0.080 0.000 0.220 82 D C 1.373 177.866 176.300 0.321 0.000 1.039 82 D CA 0.102 54.231 54.000 0.215 0.000 0.866 82 D CB -0.125 40.774 40.800 0.166 0.000 0.913 82 D HN 0.011 nan 8.370 nan 0.000 0.523 83 F N 1.103 121.083 119.950 0.050 0.000 2.095 83 F HA -0.088 4.390 4.527 -0.081 0.000 0.298 83 F C -0.431 175.448 175.800 0.132 0.000 1.104 83 F CA 0.656 58.708 58.000 0.087 0.000 1.232 83 F CB -1.806 37.210 39.000 0.027 0.000 0.987 83 F HN 0.109 nan 8.300 nan 0.000 0.475 84 P HA -0.106 nan 4.420 nan 0.000 0.215 84 P C 1.883 179.262 177.300 0.132 0.000 1.157 84 P CA 2.133 65.329 63.100 0.160 0.000 0.868 84 P CB -0.378 31.392 31.700 0.117 0.000 0.788 85 G N -1.165 107.722 108.800 0.145 0.000 2.422 85 G HA2 -0.277 3.635 3.960 -0.080 0.000 0.218 85 G HA3 -0.277 3.635 3.960 -0.080 0.000 0.218 85 G C 1.441 176.423 174.900 0.136 0.000 1.146 85 G CA 0.320 45.494 45.100 0.123 0.000 0.769 85 G HN 0.224 nan 8.290 nan 0.000 0.547 86 F N 1.759 121.726 119.950 0.028 0.000 2.102 86 F HA -0.110 4.353 4.527 -0.106 0.000 0.298 86 F C 2.430 178.241 175.800 0.020 0.000 1.105 86 F CA 2.060 60.060 58.000 -0.001 0.000 1.239 86 F CB -0.309 38.627 39.000 -0.108 0.000 0.991 86 F HN 0.176 nan 8.300 nan 0.000 0.474 87 N N -0.027 118.616 118.700 -0.095 0.000 2.104 87 N HA -0.248 4.444 4.740 -0.080 0.000 0.190 87 N C 1.902 177.356 175.510 -0.093 0.000 1.024 87 N CA 1.320 54.255 53.050 -0.192 0.000 0.853 87 N CB -0.310 38.142 38.487 -0.059 0.000 1.008 87 N HN 0.493 nan 8.380 nan 0.000 0.424 88 E N 0.719 120.906 120.200 -0.022 0.000 2.038 88 E HA -0.180 4.122 4.350 -0.080 0.000 0.195 88 E C 1.795 178.411 176.600 0.026 0.000 1.000 88 E CA 1.234 57.643 56.400 0.015 0.000 0.803 88 E CB 0.117 29.837 29.700 0.033 0.000 0.750 88 E HN 0.112 nan 8.360 nan 0.000 0.448 89 V N 0.496 120.418 119.914 0.013 0.000 2.427 89 V HA -0.241 3.831 4.120 -0.080 0.000 0.248 89 V C 2.137 178.286 176.094 0.091 0.000 1.051 89 V CA 1.956 64.293 62.300 0.062 0.000 1.048 89 V CB -0.777 31.075 31.823 0.048 0.000 0.666 89 V HN 0.406 nan 8.190 nan 0.000 0.456 90 Y N 1.595 121.756 120.300 -0.231 0.000 2.165 90 Y HA -0.282 4.233 4.550 -0.059 0.000 0.286 90 Y C 2.368 178.299 175.900 0.052 0.000 1.155 90 Y CA 1.723 59.703 58.100 -0.200 0.000 1.164 90 Y CB -0.308 37.805 38.460 -0.579 0.000 0.978 90 Y HN 0.183 nan 8.280 nan 0.000 0.513 91 A N 0.076 123.020 122.820 0.206 0.000 2.216 91 A HA -0.095 4.177 4.320 -0.080 0.000 0.214 91 A C 2.084 179.743 177.584 0.124 0.000 1.160 91 A CA 1.138 53.295 52.037 0.200 0.000 0.725 91 A CB -0.499 18.579 19.000 0.130 0.000 0.784 91 A HN 0.571 nan 8.150 nan 0.000 0.472 92 R N -2.393 118.144 120.500 0.060 0.000 2.210 92 R HA 0.062 4.354 4.340 -0.080 0.000 0.203 92 R C 1.007 177.106 176.300 -0.334 0.000 1.010 92 R CA 1.012 57.044 56.100 -0.113 0.000 1.008 92 R CB -0.099 30.111 30.300 -0.150 0.000 0.923 92 R HN 0.660 nan 8.270 nan 0.000 0.469 93 Y N -1.399 118.758 120.300 -0.237 0.000 2.558 93 Y HA 0.237 4.736 4.550 -0.086 0.000 0.273 93 Y C 0.286 175.841 175.900 -0.575 0.000 1.100 93 Y CA -0.170 57.659 58.100 -0.452 0.000 1.276 93 Y CB 0.568 38.634 38.460 -0.657 0.000 1.196 93 Y HN -0.196 nan 8.280 nan 0.000 0.527 94 F N 0.167 120.102 119.950 -0.025 0.000 2.427 94 F HA 0.479 4.980 4.527 -0.044 0.000 0.346 94 F C 0.429 176.367 175.800 0.231 0.000 1.120 94 F CA -0.784 57.232 58.000 0.027 0.000 1.033 94 F CB 1.676 40.608 39.000 -0.113 0.000 1.126 94 F HN -0.354 nan 8.300 nan 0.000 0.462 95 T N 3.804 118.471 114.554 0.189 0.000 2.924 95 T HA 0.535 4.837 4.350 -0.080 0.000 0.291 95 T C -2.882 171.495 174.700 -0.540 0.000 1.045 95 T CA -2.787 59.218 62.100 -0.159 0.000 1.015 95 T CB 1.681 70.487 68.868 -0.102 0.000 1.103 95 T HN 0.132 nan 8.240 nan 0.000 0.496 96 P HA 0.195 nan 4.420 nan 0.000 0.264 96 P C -2.276 174.863 177.300 -0.269 0.000 1.183 96 P CA -0.707 62.001 63.100 -0.654 0.000 0.763 96 P CB -0.186 31.227 31.700 -0.478 0.000 0.807 97 P HA 0.100 nan 4.420 nan 0.000 0.276 97 P C -0.823 176.436 177.300 -0.068 0.000 1.243 97 P CA 0.051 63.081 63.100 -0.117 0.000 0.768 97 P CB 0.387 32.067 31.700 -0.033 0.000 0.856 98 Y N 3.302 123.631 120.300 0.049 0.000 2.314 98 Y HA 0.224 4.741 4.550 -0.055 0.000 0.334 98 Y C -1.200 174.697 175.900 -0.005 0.000 1.266 98 Y CA -1.860 56.271 58.100 0.052 0.000 1.391 98 Y CB -0.301 38.204 38.460 0.074 0.000 1.306 98 Y HN 0.352 nan 8.280 nan 0.000 0.558 99 P HA 0.178 nan 4.420 nan 0.000 0.274 99 P C -1.134 176.162 177.300 -0.006 0.000 1.246 99 P CA -0.449 62.636 63.100 -0.025 0.000 0.795 99 P CB 0.570 32.136 31.700 -0.223 0.000 1.006 100 A N 1.815 124.618 122.820 -0.028 0.000 2.386 100 A HA 0.513 4.785 4.320 -0.080 0.000 0.248 100 A C 0.198 177.738 177.584 -0.074 0.000 1.082 100 A CA 0.135 52.151 52.037 -0.035 0.000 0.789 100 A CB -0.047 18.933 19.000 -0.034 0.000 1.025 100 A HN 0.591 nan 8.150 nan 0.000 0.490 101 R N -0.016 120.430 120.500 -0.091 0.000 2.643 101 R HA 0.605 4.897 4.340 -0.080 0.000 0.269 101 R C -1.583 174.632 176.300 -0.142 0.000 1.037 101 R CA -0.268 55.751 56.100 -0.134 0.000 0.894 101 R CB 1.975 32.160 30.300 -0.190 0.000 1.238 101 R HN 1.080 nan 8.270 nan 0.000 0.459 102 A N 1.966 124.677 122.820 -0.181 0.000 2.335 102 A HA 0.557 4.829 4.320 -0.080 0.000 0.304 102 A C -1.212 176.200 177.584 -0.287 0.000 1.118 102 A CA -0.519 51.404 52.037 -0.190 0.000 0.757 102 A CB 1.830 20.723 19.000 -0.180 0.000 1.188 102 A HN 0.563 nan 8.150 nan 0.000 0.460 103 T N 2.279 116.688 114.554 -0.242 0.000 2.833 103 T HA 0.573 4.875 4.350 -0.080 0.000 0.297 103 T C -0.667 173.961 174.700 -0.120 0.000 1.015 103 T CA -0.303 61.592 62.100 -0.341 0.000 0.963 103 T CB 0.982 69.585 68.868 -0.441 0.000 0.955 103 T HN 0.521 nan 8.240 nan 0.000 0.449 104 V N 2.066 121.913 119.914 -0.112 0.000 2.789 104 V HA 0.810 4.882 4.120 -0.080 0.000 0.311 104 V C -0.019 176.243 176.094 0.280 0.000 1.073 104 V CA -1.275 61.123 62.300 0.163 0.000 0.921 104 V CB 2.006 33.916 31.823 0.144 0.000 1.009 104 V HN 1.016 nan 8.190 nan 0.000 0.426 105 A N 3.808 126.813 122.820 0.308 0.000 2.328 105 A HA 0.806 5.078 4.320 -0.080 0.000 0.284 105 A C -0.133 177.535 177.584 0.140 0.000 1.160 105 A CA -0.225 51.949 52.037 0.227 0.000 0.818 105 A CB 0.765 19.825 19.000 0.099 0.000 1.087 105 A HN 1.454 nan 8.150 nan 0.000 0.504 106 V N 0.928 120.910 119.914 0.113 0.000 3.164 106 V HA 0.572 4.644 4.120 -0.080 0.000 0.313 106 V C 1.155 177.252 176.094 0.005 0.000 1.188 106 V CA -0.400 61.924 62.300 0.039 0.000 1.058 106 V CB 1.412 33.219 31.823 -0.026 0.000 1.110 106 V HN 0.931 nan 8.190 nan 0.000 0.453 107 K N 0.435 120.821 120.400 -0.024 0.000 2.031 107 K HA 0.424 4.696 4.320 -0.080 0.000 0.205 107 K C 0.562 177.147 176.600 -0.025 0.000 1.049 107 K CA 1.537 57.810 56.287 -0.023 0.000 0.939 107 K CB -0.036 32.445 32.500 -0.031 0.000 0.717 107 K HN 1.194 nan 8.250 nan 0.000 0.438 108 A N 0.073 122.867 122.820 -0.044 0.000 2.594 108 A HA 0.595 4.867 4.320 -0.080 0.000 0.295 108 A C -1.559 175.990 177.584 -0.058 0.000 1.071 108 A CA -0.914 51.100 52.037 -0.038 0.000 0.685 108 A CB 1.131 20.112 19.000 -0.032 0.000 1.285 108 A HN 0.158 nan 8.150 nan 0.000 0.405 109 L N 0.587 121.788 121.223 -0.037 0.000 2.301 109 L HA 0.571 4.863 4.340 -0.080 0.000 0.264 109 L C -2.379 174.478 176.870 -0.022 0.000 1.016 109 L CA -2.436 52.380 54.840 -0.041 0.000 0.821 109 L CB 2.127 44.177 42.059 -0.014 0.000 1.346 109 L HN 0.426 nan 8.230 nan 0.000 0.429 110 P HA 0.083 nan 4.420 nan 0.000 0.266 110 P C -0.425 176.885 177.300 0.017 0.000 1.195 110 P CA -0.081 63.023 63.100 0.006 0.000 0.768 110 P CB 0.350 32.062 31.700 0.020 0.000 0.838 111 R N 2.251 122.763 120.500 0.019 0.000 4.000 111 R HA -0.203 4.089 4.340 -0.080 0.000 0.362 111 R C 1.112 177.422 176.300 0.016 0.000 1.183 111 R CA 1.215 57.328 56.100 0.021 0.000 1.011 111 R CB -2.876 27.441 30.300 0.029 0.000 1.501 111 R HN 1.003 nan 8.270 nan 0.000 0.553 112 G N -0.258 108.549 108.800 0.010 0.000 2.225 112 G HA2 -0.361 3.551 3.960 -0.080 0.000 0.267 112 G HA3 -0.361 3.551 3.960 -0.080 0.000 0.267 112 G C 0.464 175.373 174.900 0.015 0.000 1.024 112 G CA 0.798 45.904 45.100 0.009 0.000 0.784 112 G HN 0.891 nan 8.290 nan 0.000 0.507 113 V N -3.191 116.734 119.914 0.019 0.000 3.319 113 V HA 0.536 4.608 4.120 -0.080 0.000 0.303 113 V C 1.613 177.723 176.094 0.026 0.000 1.094 113 V CA 0.458 62.774 62.300 0.026 0.000 1.106 113 V CB 0.704 32.546 31.823 0.031 0.000 1.099 113 V HN 0.237 nan 8.190 nan 0.000 0.476 114 R N 0.553 121.073 120.500 0.033 0.000 2.200 114 R HA 0.405 4.697 4.340 -0.080 0.000 0.208 114 R C 0.113 176.424 176.300 0.019 0.000 1.033 114 R CA 0.958 57.078 56.100 0.034 0.000 1.000 114 R CB 0.686 31.016 30.300 0.049 0.000 0.906 114 R HN 0.632 nan 8.270 nan 0.000 0.462 115 V N 0.233 120.162 119.914 0.024 0.000 3.048 115 V HA 0.336 4.408 4.120 -0.080 0.000 0.303 115 V C -1.978 174.140 176.094 0.039 0.000 1.214 115 V CA -0.787 61.512 62.300 -0.001 0.000 0.984 115 V CB 2.335 34.167 31.823 0.015 0.000 1.054 115 V HN 0.101 nan 8.190 nan 0.000 0.430 116 E N 3.820 124.048 120.200 0.047 0.000 2.263 116 E HA 0.722 5.024 4.350 -0.080 0.000 0.268 116 E C -2.162 174.499 176.600 0.101 0.000 0.884 116 E CA -0.561 55.894 56.400 0.091 0.000 0.766 116 E CB 2.380 32.151 29.700 0.119 0.000 1.196 116 E HN 0.600 nan 8.360 nan 0.000 0.416 117 V N 2.923 122.902 119.914 0.108 0.000 2.525 117 V HA 0.689 4.761 4.120 -0.080 0.000 0.299 117 V C -0.259 175.892 176.094 0.095 0.000 1.034 117 V CA -0.544 61.824 62.300 0.113 0.000 0.863 117 V CB 1.239 33.193 31.823 0.219 0.000 0.999 117 V HN 0.789 nan 8.190 nan 0.000 0.423 118 A N 3.808 126.669 122.820 0.069 0.000 2.299 118 A HA 1.013 5.285 4.320 -0.080 0.000 0.332 118 A C -0.154 177.459 177.584 0.048 0.000 1.131 118 A CA -0.184 51.890 52.037 0.062 0.000 0.844 118 A CB 1.653 20.693 19.000 0.065 0.000 1.251 118 A HN 1.705 nan 8.150 nan 0.000 0.486 119 C N -1.560 117.770 119.300 0.050 0.000 3.321 119 C HA 0.821 5.233 4.460 -0.080 0.000 0.329 119 C C -1.277 173.706 174.990 -0.011 0.000 1.394 119 C CA -0.639 58.390 59.018 0.017 0.000 1.291 119 C CB 0.684 28.448 27.740 0.040 0.000 1.606 119 C HN 0.876 nan 8.230 nan 0.000 0.463 120 V N 1.517 121.385 119.914 -0.078 0.000 2.588 120 V HA 0.896 4.968 4.120 -0.080 0.000 0.304 120 V C 0.396 176.426 176.094 -0.106 0.000 1.042 120 V CA 0.487 62.663 62.300 -0.207 0.000 0.877 120 V CB 1.384 32.994 31.823 -0.354 0.000 0.996 120 V HN 1.594 nan 8.190 nan 0.000 0.425 121 A N 4.285 127.071 122.820 -0.056 0.000 2.479 121 A HA 0.912 5.184 4.320 -0.080 0.000 0.296 121 A C -1.091 176.578 177.584 0.142 0.000 1.121 121 A CA -0.765 51.306 52.037 0.057 0.000 0.743 121 A CB 1.364 20.394 19.000 0.050 0.000 1.323 121 A HN 0.754 nan 8.150 nan 0.000 0.415 122 L N 1.185 122.464 121.223 0.094 0.000 2.380 122 L HA 0.346 4.638 4.340 -0.080 0.000 0.273 122 L C 1.704 178.542 176.870 -0.054 0.000 1.138 122 L CA -0.008 54.811 54.840 -0.036 0.000 0.832 122 L CB 1.351 43.372 42.059 -0.065 0.000 1.124 122 L HN 0.965 nan 8.230 nan 0.000 0.454 123 A N 2.585 125.337 122.820 -0.112 0.000 1.972 123 A HA -0.068 4.204 4.320 -0.080 0.000 0.219 123 A C 0.761 178.316 177.584 -0.048 0.000 1.169 123 A CA 1.172 53.173 52.037 -0.060 0.000 0.635 123 A CB -0.154 18.806 19.000 -0.066 0.000 0.810 123 A HN 0.777 nan 8.150 nan 0.000 0.446 124 E N 0.000 120.158 120.200 -0.070 0.000 2.725 124 E HA 0.000 4.302 4.350 -0.080 0.000 0.291 124 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 124 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440