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 2csl_1_E 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 0.000 176.634 176.600 0.057 0.000 1.382 2 E CA 0.000 56.429 56.400 0.049 0.000 0.976 2 E CB 0.000 29.726 29.700 0.043 0.000 0.812 3 A N 2.506 125.350 122.820 0.041 0.000 2.351 3 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 3 A C -0.340 177.266 177.584 0.037 0.000 1.087 3 A CA -0.331 51.730 52.037 0.040 0.000 0.798 3 A CB 0.914 19.924 19.000 0.016 0.000 1.033 3 A HN 0.298 nan 8.150 nan 0.000 0.488 4 V N 2.199 122.138 119.914 0.042 0.000 2.417 4 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 4 V C 0.120 176.226 176.094 0.019 0.000 1.024 4 V CA -0.457 61.864 62.300 0.036 0.000 0.861 4 V CB 1.272 33.126 31.823 0.052 0.000 0.985 4 V HN 0.864 nan 8.190 nan 0.000 0.436 5 K N 2.681 123.087 120.400 0.010 0.000 2.413 5 K HA 0.717 5.037 4.320 -0.000 0.000 0.257 5 K C -0.889 175.713 176.600 0.004 0.000 0.946 5 K CA -0.373 55.913 56.287 -0.001 0.000 0.823 5 K CB 1.935 34.429 32.500 -0.011 0.000 1.109 5 K HN 0.775 nan 8.250 nan 0.000 0.427 6 T N 1.455 116.011 114.554 0.005 0.000 2.893 6 T HA 0.065 4.415 4.350 -0.000 0.000 0.293 6 T C 0.071 174.774 174.700 0.005 0.000 1.027 6 T CA -0.618 61.486 62.100 0.007 0.000 0.988 6 T CB 1.697 70.573 68.868 0.013 0.000 1.043 6 T HN 0.554 nan 8.240 nan 0.000 0.461 7 D N 0.809 121.212 120.400 0.004 0.000 2.348 7 D HA 0.050 4.690 4.640 -0.000 0.000 0.211 7 D C 1.648 177.952 176.300 0.007 0.000 0.998 7 D CA 0.574 54.576 54.000 0.004 0.000 0.873 7 D CB 0.327 41.129 40.800 0.002 0.000 0.925 7 D HN 0.298 nan 8.370 nan 0.000 0.524 8 R N -0.491 120.014 120.500 0.008 0.000 2.310 8 R HA 0.413 4.753 4.340 -0.000 0.000 0.202 8 R C -0.130 176.177 176.300 0.012 0.000 0.933 8 R CA 0.140 56.245 56.100 0.009 0.000 1.054 8 R CB 0.646 30.950 30.300 0.007 0.000 0.985 8 R HN 0.025 nan 8.270 nan 0.000 0.489 9 A N 0.920 123.749 122.820 0.016 0.000 2.539 9 A HA 0.514 4.834 4.320 -0.000 0.000 0.296 9 A C -2.695 174.907 177.584 0.030 0.000 1.073 9 A CA -1.932 50.120 52.037 0.024 0.000 0.700 9 A CB 1.236 20.253 19.000 0.029 0.000 1.296 9 A HN -0.148 nan 8.150 nan 0.000 0.405 10 P HA 0.130 nan 4.420 nan 0.000 0.261 10 P C -0.008 177.322 177.300 0.049 0.000 1.158 10 P CA 0.884 64.013 63.100 0.049 0.000 0.758 10 P CB 0.347 32.087 31.700 0.067 0.000 0.763 11 A N 4.084 126.920 122.820 0.028 0.000 2.425 11 A HA 0.460 4.780 4.320 -0.000 0.000 0.249 11 A C 0.607 178.177 177.584 -0.023 0.000 1.084 11 A CA -0.030 52.003 52.037 -0.006 0.000 0.781 11 A CB -0.026 18.964 19.000 -0.015 0.000 1.019 11 A HN 0.562 nan 8.150 nan 0.000 0.490 12 A N 3.283 126.016 122.820 -0.146 0.000 2.539 12 A HA 0.502 4.822 4.320 -0.000 0.000 0.306 12 A C -0.017 177.309 177.584 -0.430 0.000 1.392 12 A CA -0.190 51.557 52.037 -0.483 0.000 1.060 12 A CB -0.791 17.688 19.000 -0.869 0.000 1.134 12 A HN 0.678 nan 8.150 nan 0.000 0.542 13 I N 3.071 123.551 120.570 -0.150 0.000 2.287 13 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 13 I C 0.881 177.033 176.117 0.060 0.000 1.069 13 I CA 0.286 61.559 61.300 -0.045 0.000 1.237 13 I CB 0.462 38.481 38.000 0.032 0.000 1.418 13 I HN 0.816 nan 8.210 nan 0.000 0.481 14 G N 6.789 115.575 108.800 -0.024 0.000 2.357 14 G HA2 0.040 4.000 3.960 -0.000 0.000 0.289 14 G HA3 0.040 4.000 3.960 -0.000 0.000 0.289 14 G C -2.944 171.997 174.900 0.068 0.000 1.302 14 G CA -0.874 44.295 45.100 0.115 0.000 0.936 14 G HN 0.294 nan 8.290 nan 0.000 0.513 15 P HA 0.330 nan 4.420 nan 0.000 0.261 15 P C -0.855 176.564 177.300 0.199 0.000 1.650 15 P CA 0.466 63.638 63.100 0.120 0.000 0.846 15 P CB -1.036 30.721 31.700 0.096 0.000 1.758 16 Y N -2.831 117.472 120.300 0.005 0.000 2.609 16 Y HA 0.781 5.331 4.550 -0.000 0.000 0.336 16 Y C -1.267 174.644 175.900 0.018 0.000 1.129 16 Y CA -2.057 56.049 58.100 0.010 0.000 1.040 16 Y CB 0.727 39.194 38.460 0.011 0.000 1.310 16 Y HN -0.065 nan 8.280 nan 0.000 0.460 17 A N 1.911 124.743 122.820 0.021 0.000 2.311 17 A HA 0.413 4.733 4.320 -0.000 0.000 0.334 17 A C 0.300 177.937 177.584 0.089 0.000 1.139 17 A CA -0.933 51.077 52.037 -0.044 0.000 0.830 17 A CB 1.483 20.494 19.000 0.018 0.000 1.234 17 A HN 0.984 nan 8.150 nan 0.000 0.483 18 Q N -0.220 119.607 119.800 0.045 0.000 2.170 18 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 18 Q C 0.555 176.642 176.000 0.145 0.000 0.976 18 Q CA 1.469 57.347 55.803 0.125 0.000 0.858 18 Q CB -0.092 28.689 28.738 0.073 0.000 0.907 18 Q HN 0.906 nan 8.270 nan 0.000 0.433 19 A N -0.772 122.122 122.820 0.124 0.000 2.597 19 A HA 0.570 4.890 4.320 -0.000 0.000 0.292 19 A C -1.663 176.008 177.584 0.145 0.000 1.057 19 A CA -0.686 51.441 52.037 0.150 0.000 0.674 19 A CB 1.504 20.582 19.000 0.131 0.000 1.278 19 A HN -0.061 nan 8.150 nan 0.000 0.416 20 V N 1.770 121.806 119.914 0.204 0.000 2.577 20 V HA 0.409 4.529 4.120 -0.000 0.000 0.303 20 V C -0.371 175.883 176.094 0.266 0.000 1.042 20 V CA -0.705 61.714 62.300 0.198 0.000 0.872 20 V CB 1.960 33.883 31.823 0.167 0.000 0.998 20 V HN 0.793 nan 8.190 nan 0.000 0.423 21 K N 3.467 123.977 120.400 0.184 0.000 2.227 21 K HA 0.826 5.146 4.320 -0.000 0.000 0.280 21 K C -0.358 176.362 176.600 0.200 0.000 1.041 21 K CA -0.174 56.219 56.287 0.177 0.000 0.905 21 K CB 1.769 34.330 32.500 0.102 0.000 1.068 21 K HN 0.863 nan 8.250 nan 0.000 0.470 22 A N 0.910 123.895 122.820 0.275 0.000 2.582 22 A HA 0.535 4.855 4.320 -0.000 0.000 0.297 22 A C 0.309 178.087 177.584 0.323 0.000 1.059 22 A CA -0.117 52.077 52.037 0.261 0.000 0.705 22 A CB 1.176 20.323 19.000 0.245 0.000 1.279 22 A HN 0.724 nan 8.150 nan 0.000 0.404 23 G N 0.295 109.226 108.800 0.218 0.000 2.269 23 G HA2 0.170 4.130 3.960 -0.000 0.000 0.277 23 G HA3 0.170 4.130 3.960 -0.000 0.000 0.277 23 G C 1.773 176.774 174.900 0.168 0.000 1.008 23 G CA 1.872 47.105 45.100 0.221 0.000 0.774 23 G HN 3.008 nan 8.290 nan 0.000 0.511 24 G N -2.979 105.848 108.800 0.045 0.000 2.176 24 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.232 24 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.232 24 G C 0.239 174.893 174.900 -0.409 0.000 0.986 24 G CA 0.447 45.426 45.100 -0.201 0.000 0.643 24 G HN 1.187 nan 8.290 nan 0.000 0.522 25 F N -0.721 119.218 119.950 -0.018 0.000 2.618 25 F HA 0.767 5.294 4.527 -0.000 0.000 0.332 25 F C 0.252 175.946 175.800 -0.176 0.000 1.061 25 F CA -1.233 56.659 58.000 -0.179 0.000 0.974 25 F CB 2.262 40.999 39.000 -0.438 0.000 1.310 25 F HN -0.013 nan 8.300 nan 0.000 0.491 26 V N 1.856 121.735 119.914 -0.057 0.000 2.444 26 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 26 V C -1.123 174.877 176.094 -0.156 0.000 1.022 26 V CA -0.849 61.446 62.300 -0.008 0.000 0.850 26 V CB 1.347 33.190 31.823 0.033 0.000 0.992 26 V HN 0.466 nan 8.190 nan 0.000 0.426 27 F N 3.868 123.891 119.950 0.121 0.000 2.334 27 F HA 0.505 5.031 4.527 -0.000 0.000 0.367 27 F C 0.243 176.101 175.800 0.097 0.000 1.115 27 F CA -0.730 57.327 58.000 0.096 0.000 1.116 27 F CB 1.510 40.555 39.000 0.074 0.000 1.230 27 F HN 0.196 nan 8.300 nan 0.000 0.484 28 V N 2.899 122.940 119.914 0.212 0.000 2.465 28 V HA 0.227 4.347 4.120 -0.000 0.000 0.279 28 V C 0.432 176.635 176.094 0.183 0.000 1.045 28 V CA -0.610 61.796 62.300 0.176 0.000 0.938 28 V CB 1.211 33.117 31.823 0.138 0.000 0.986 28 V HN 0.750 nan 8.190 nan 0.000 0.467 29 S N 3.006 118.813 115.700 0.178 0.000 2.584 29 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 29 S C 0.861 175.539 174.600 0.130 0.000 1.346 29 S CA -0.000 58.295 58.200 0.159 0.000 1.018 29 S CB 0.846 64.171 63.200 0.209 0.000 0.899 29 S HN 1.116 nan 8.310 nan 0.000 0.542 30 G N 2.135 110.990 108.800 0.091 0.000 2.254 30 G HA2 0.192 4.152 3.960 -0.000 0.000 0.253 30 G HA3 0.192 4.152 3.960 -0.000 0.000 0.253 30 G C -0.331 174.618 174.900 0.081 0.000 1.246 30 G CA -0.331 44.829 45.100 0.100 0.000 0.946 30 G HN 0.486 nan 8.290 nan 0.000 0.474 31 Q N 1.092 120.957 119.800 0.109 0.000 2.245 31 Q HA 0.442 4.782 4.340 -0.000 0.000 0.256 31 Q C 0.429 176.479 176.000 0.082 0.000 0.942 31 Q CA -0.586 55.272 55.803 0.091 0.000 0.896 31 Q CB 2.324 31.117 28.738 0.091 0.000 1.272 31 Q HN 0.624 nan 8.270 nan 0.000 0.442 32 I N -1.549 119.057 120.570 0.060 0.000 3.170 32 I HA 0.515 4.685 4.170 -0.000 0.000 0.312 32 I C -2.471 173.674 176.117 0.047 0.000 1.085 32 I CA -3.071 58.260 61.300 0.052 0.000 0.999 32 I CB 0.765 38.782 38.000 0.029 0.000 1.233 32 I HN 0.199 nan 8.210 nan 0.000 0.467 33 P HA 0.304 nan 4.420 nan 0.000 0.237 33 P C -0.761 176.557 177.300 0.030 0.000 1.701 33 P CA 0.508 63.630 63.100 0.037 0.000 0.955 33 P CB -0.351 31.373 31.700 0.039 0.000 1.937 34 L N 0.325 121.566 121.223 0.031 0.000 2.341 34 L HA 0.650 4.990 4.340 -0.000 0.000 0.278 34 L C 0.680 177.566 176.870 0.026 0.000 1.005 34 L CA -1.199 53.659 54.840 0.030 0.000 0.818 34 L CB 1.941 44.022 42.059 0.036 0.000 1.259 34 L HN 0.047 nan 8.230 nan 0.000 0.418 35 A N 4.340 127.173 122.820 0.022 0.000 2.313 35 A HA 0.432 4.752 4.320 -0.000 0.000 0.261 35 A C -1.715 175.882 177.584 0.021 0.000 1.090 35 A CA -1.104 50.944 52.037 0.019 0.000 0.807 35 A CB 0.058 19.068 19.000 0.017 0.000 1.055 35 A HN 0.620 nan 8.150 nan 0.000 0.492 36 P HA -0.232 nan 4.420 nan 0.000 0.216 36 P C 0.756 178.067 177.300 0.017 0.000 1.154 36 P CA 1.863 64.974 63.100 0.018 0.000 0.865 36 P CB -0.030 31.678 31.700 0.013 0.000 0.789 37 D N -2.300 118.109 120.400 0.015 0.000 2.310 37 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 37 D C 1.532 177.842 176.300 0.017 0.000 0.965 37 D CA 1.469 55.477 54.000 0.014 0.000 0.879 37 D CB -0.574 40.233 40.800 0.012 0.000 0.921 37 D HN 0.325 nan 8.370 nan 0.000 0.510 38 G N 0.593 109.406 108.800 0.021 0.000 2.253 38 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.209 38 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.209 38 G C 0.414 175.328 174.900 0.022 0.000 0.997 38 G CA 0.272 45.386 45.100 0.025 0.000 0.640 38 G HN 0.733 nan 8.290 nan 0.000 0.496 39 S N 1.251 116.962 115.700 0.019 0.000 2.573 39 S HA 0.558 5.028 4.470 -0.000 0.000 0.277 39 S C 0.506 175.117 174.600 0.019 0.000 1.346 39 S CA -0.389 57.822 58.200 0.017 0.000 1.034 39 S CB 1.644 64.853 63.200 0.015 0.000 0.879 39 S HN 1.004 nan 8.310 nan 0.000 0.528 40 L N 3.434 124.668 121.223 0.017 0.000 2.276 40 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 40 L C -0.844 176.037 176.870 0.018 0.000 1.061 40 L CA -0.395 54.456 54.840 0.018 0.000 0.807 40 L CB 1.171 43.239 42.059 0.016 0.000 1.177 40 L HN 0.714 nan 8.230 nan 0.000 0.429 41 V N 6.001 125.928 119.914 0.021 0.000 2.334 41 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 41 V C 0.187 176.295 176.094 0.023 0.000 1.040 41 V CA -0.649 61.664 62.300 0.022 0.000 0.866 41 V CB 1.185 33.022 31.823 0.023 0.000 1.019 41 V HN 0.782 nan 8.190 nan 0.000 0.468 42 E N 2.980 123.192 120.200 0.021 0.000 2.254 42 E HA 0.874 5.224 4.350 -0.000 0.000 0.261 42 E C 0.525 177.139 176.600 0.024 0.000 1.051 42 E CA -0.032 56.380 56.400 0.022 0.000 0.902 42 E CB 1.554 31.265 29.700 0.018 0.000 1.168 42 E HN 0.925 nan 8.360 nan 0.000 0.423 43 G N 0.619 109.434 108.800 0.025 0.000 2.347 43 G HA2 0.055 4.015 3.960 -0.000 0.000 0.341 43 G HA3 0.055 4.015 3.960 -0.000 0.000 0.341 43 G C -1.383 173.536 174.900 0.031 0.000 1.287 43 G CA -0.475 44.641 45.100 0.026 0.000 0.984 43 G HN 0.691 nan 8.290 nan 0.000 0.526 44 D N -0.622 119.798 120.400 0.033 0.000 2.369 44 D HA 0.308 4.948 4.640 -0.000 0.000 0.241 44 D C 2.093 178.424 176.300 0.051 0.000 1.271 44 D CA 0.191 54.215 54.000 0.039 0.000 0.942 44 D CB 0.181 41.002 40.800 0.036 0.000 1.129 44 D HN 0.765 nan 8.370 nan 0.000 0.476 45 I N -0.936 119.672 120.570 0.063 0.000 2.248 45 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 45 I C 2.484 178.660 176.117 0.099 0.000 1.107 45 I CA 1.194 62.549 61.300 0.091 0.000 1.373 45 I CB -0.865 37.205 38.000 0.116 0.000 1.055 45 I HN 0.262 nan 8.210 nan 0.000 0.418 46 R N 0.899 121.443 120.500 0.074 0.000 2.096 46 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 46 R C 2.394 178.732 176.300 0.063 0.000 1.139 46 R CA 1.855 57.993 56.100 0.063 0.000 0.952 46 R CB -0.789 29.538 30.300 0.044 0.000 0.854 46 R HN 0.337 nan 8.270 nan 0.000 0.436 47 V N 1.035 120.981 119.914 0.054 0.000 2.307 47 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 47 V C 2.310 178.435 176.094 0.050 0.000 1.045 47 V CA 1.743 64.072 62.300 0.047 0.000 1.024 47 V CB -0.459 31.387 31.823 0.038 0.000 0.651 47 V HN 0.376 nan 8.190 nan 0.000 0.449 48 Q N -0.539 119.297 119.800 0.059 0.000 2.049 48 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 48 Q C 2.379 178.428 176.000 0.081 0.000 0.971 48 Q CA 1.955 57.796 55.803 0.063 0.000 0.833 48 Q CB -0.362 28.415 28.738 0.065 0.000 0.896 48 Q HN 0.594 nan 8.270 nan 0.000 0.434 49 T N 1.086 115.711 114.554 0.119 0.000 2.759 49 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 49 T C 1.631 176.359 174.700 0.046 0.000 1.042 49 T CA 1.561 63.755 62.100 0.157 0.000 1.140 49 T CB -0.178 68.816 68.868 0.209 0.000 0.864 49 T HN 0.389 nan 8.240 nan 0.000 0.455 50 E N 0.629 120.851 120.200 0.036 0.000 2.077 50 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 50 E C 2.414 178.975 176.600 -0.065 0.000 0.989 50 E CA 1.003 57.403 56.400 -0.001 0.000 0.800 50 E CB -0.006 29.734 29.700 0.066 0.000 0.746 50 E HN 0.099 nan 8.360 nan 0.000 0.452 51 R N 1.057 121.548 120.500 -0.014 0.000 2.073 51 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 51 R C 0.883 177.159 176.300 -0.040 0.000 1.134 51 R CA 0.992 57.082 56.100 -0.018 0.000 0.952 51 R CB -1.042 29.265 30.300 0.012 0.000 0.850 51 R HN 0.058 nan 8.270 nan 0.000 0.433 55 N N 1.846 120.502 118.700 -0.073 0.000 2.084 55 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 55 N C 2.153 177.654 175.510 -0.015 0.000 1.030 55 N CA 1.053 54.090 53.050 -0.021 0.000 0.849 55 N CB -0.204 38.288 38.487 0.008 0.000 1.012 55 N HN 0.148 nan 8.380 nan 0.000 0.423 56 L N 1.266 122.469 121.223 -0.033 0.000 2.012 56 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 56 L C 2.526 179.381 176.870 -0.025 0.000 1.073 56 L CA 1.332 56.169 54.840 -0.005 0.000 0.748 56 L CB -0.416 41.644 42.059 0.001 0.000 0.891 56 L HN 0.210 nan 8.230 nan 0.000 0.431 57 K N 0.199 120.552 120.400 -0.077 0.000 2.020 57 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 57 K C 2.124 178.713 176.600 -0.019 0.000 1.050 57 K CA 1.703 57.957 56.287 -0.055 0.000 0.929 57 K CB -0.189 32.280 32.500 -0.053 0.000 0.714 57 K HN 0.282 nan 8.250 nan 0.000 0.443 58 A N 0.678 123.490 122.820 -0.014 0.000 1.859 58 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 58 A C 2.307 179.898 177.584 0.012 0.000 1.198 58 A CA 2.096 54.133 52.037 0.001 0.000 0.629 58 A CB -0.974 18.028 19.000 0.003 0.000 0.830 58 A HN 0.203 nan 8.150 nan 0.000 0.446 59 V N 0.115 120.041 119.914 0.021 0.000 2.255 59 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 59 V C 2.614 178.730 176.094 0.035 0.000 1.051 59 V CA 2.187 64.509 62.300 0.036 0.000 1.018 59 V CB -0.937 30.919 31.823 0.055 0.000 0.641 59 V HN 0.577 nan 8.190 nan 0.000 0.445 60 L N -0.445 120.798 121.223 0.033 0.000 2.013 60 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 60 L C 2.618 179.501 176.870 0.020 0.000 1.073 60 L CA 1.967 56.826 54.840 0.032 0.000 0.753 60 L CB -0.663 41.413 42.059 0.028 0.000 0.890 60 L HN 0.405 nan 8.230 nan 0.000 0.432 61 E N -0.155 120.051 120.200 0.011 0.000 2.058 61 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 61 E C 2.240 178.846 176.600 0.010 0.000 0.997 61 E CA 1.233 57.637 56.400 0.006 0.000 0.801 61 E CB -0.221 29.480 29.700 0.002 0.000 0.746 61 E HN 0.515 nan 8.360 nan 0.000 0.450 62 A N 0.933 123.762 122.820 0.014 0.000 2.070 62 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 62 A C 2.159 179.754 177.584 0.020 0.000 1.159 62 A CA 1.433 53.479 52.037 0.015 0.000 0.656 62 A CB -0.334 18.676 19.000 0.017 0.000 0.800 62 A HN 0.273 nan 8.150 nan 0.000 0.453 63 A N -1.624 121.211 122.820 0.025 0.000 2.251 63 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 63 A C 1.637 179.233 177.584 0.020 0.000 1.187 63 A CA 1.023 53.078 52.037 0.030 0.000 0.823 63 A CB -0.901 18.125 19.000 0.043 0.000 0.846 63 A HN 1.850 nan 8.150 nan 0.000 0.486 64 G N -0.930 107.877 108.800 0.012 0.000 2.182 64 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.248 64 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.248 64 G C 0.235 175.136 174.900 0.000 0.000 1.042 64 G CA 0.802 45.905 45.100 0.004 0.000 0.775 64 G HN 1.130 nan 8.290 nan 0.000 0.501 65 S N -1.896 113.806 115.700 0.005 0.000 3.605 65 S HA 1.007 5.477 4.470 -0.000 0.000 0.301 65 S C 0.386 174.988 174.600 0.004 0.000 1.083 65 S CA 0.609 58.811 58.200 0.003 0.000 1.109 65 S CB 1.602 64.808 63.200 0.010 0.000 1.364 65 S HN 2.055 nan 8.310 nan 0.000 0.758 66 G N -0.198 108.608 108.800 0.011 0.000 2.349 66 G HA2 0.361 4.321 3.960 -0.000 0.000 0.294 66 G HA3 0.361 4.321 3.960 -0.000 0.000 0.294 66 G C -0.154 174.755 174.900 0.015 0.000 1.380 66 G CA -0.446 44.656 45.100 0.004 0.000 0.811 66 G HN 0.623 nan 8.290 nan 0.000 0.519 67 L N 0.736 121.947 121.223 -0.020 0.000 2.083 67 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 67 L C 3.165 180.070 176.870 0.058 0.000 1.083 67 L CA 2.096 56.912 54.840 -0.041 0.000 0.752 67 L CB -0.368 41.545 42.059 -0.242 0.000 0.899 67 L HN 0.670 nan 8.230 nan 0.000 0.433 68 S N -0.282 115.431 115.700 0.022 0.000 2.469 68 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 68 S C 1.754 176.388 174.600 0.056 0.000 0.998 68 S CA 0.627 58.850 58.200 0.039 0.000 0.957 68 S CB -0.265 62.933 63.200 -0.003 0.000 0.764 68 S HN 0.420 nan 8.310 nan 0.000 0.514 69 R N 0.847 121.381 120.500 0.056 0.000 2.427 69 R HA 0.336 4.676 4.340 -0.000 0.000 0.262 69 R C -0.556 175.793 176.300 0.081 0.000 0.943 69 R CA -0.091 56.038 56.100 0.049 0.000 1.081 69 R CB 0.271 30.581 30.300 0.016 0.000 1.166 69 R HN 0.300 nan 8.270 nan 0.000 0.534 70 V N 2.224 122.220 119.914 0.137 0.000 2.555 70 V HA -0.013 4.107 4.120 -0.000 0.000 0.286 70 V C 1.505 177.671 176.094 0.121 0.000 1.044 70 V CA 0.145 62.539 62.300 0.157 0.000 1.026 70 V CB 1.569 33.565 31.823 0.287 0.000 0.981 70 V HN 0.117 nan 8.190 nan 0.000 0.480 71 V N 1.464 121.435 119.914 0.095 0.000 3.661 71 V HA 0.368 4.488 4.120 -0.000 0.000 0.271 71 V C 0.295 176.416 176.094 0.046 0.000 1.315 71 V CA 0.426 62.775 62.300 0.081 0.000 1.072 71 V CB -0.055 31.839 31.823 0.118 0.000 0.830 71 V HN 0.850 nan 8.190 nan 0.000 0.443 72 Q N 1.052 120.870 119.800 0.030 0.000 2.386 72 Q HA 0.537 4.877 4.340 -0.000 0.000 0.274 72 Q C -1.536 174.473 176.000 0.015 0.000 1.011 72 Q CA 0.099 55.907 55.803 0.008 0.000 0.867 72 Q CB 2.639 31.373 28.738 -0.007 0.000 1.409 72 Q HN 0.578 nan 8.270 nan 0.000 0.395 73 T N -0.446 114.110 114.554 0.003 0.000 2.912 73 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 73 T C -0.791 173.895 174.700 -0.024 0.000 1.052 73 T CA -0.588 61.531 62.100 0.031 0.000 0.996 73 T CB 1.831 70.745 68.868 0.077 0.000 1.070 73 T HN 0.371 nan 8.240 nan 0.000 0.465 74 T N 2.320 116.849 114.554 -0.042 0.000 2.809 74 T HA 0.486 4.836 4.350 -0.000 0.000 0.296 74 T C -0.300 174.171 174.700 -0.381 0.000 1.015 74 T CA -0.529 61.424 62.100 -0.245 0.000 0.954 74 T CB -0.089 68.678 68.868 -0.168 0.000 0.950 74 T HN 0.901 nan 8.240 nan 0.000 0.450 75 C N 4.393 123.420 119.300 -0.454 0.000 2.281 75 C HA 0.626 5.086 4.460 -0.000 0.000 0.325 75 C C -0.220 174.416 174.990 -0.590 0.000 1.282 75 C CA -1.158 57.641 59.018 -0.366 0.000 1.640 75 C CB -1.367 26.284 27.740 -0.150 0.000 2.288 75 C HN 0.800 nan 8.230 nan 0.000 0.507 76 F N 3.523 123.388 119.950 -0.142 0.000 2.426 76 F HA 0.673 5.200 4.527 -0.000 0.000 0.348 76 F C 0.222 175.901 175.800 -0.201 0.000 1.124 76 F CA -0.575 57.342 58.000 -0.139 0.000 1.008 76 F CB 0.626 39.579 39.000 -0.079 0.000 1.139 76 F HN 0.277 nan 8.300 nan 0.000 0.452 77 L N 2.129 123.327 121.223 -0.042 0.000 2.322 77 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 77 L C 0.850 177.711 176.870 -0.014 0.000 1.012 77 L CA -0.922 53.861 54.840 -0.094 0.000 0.815 77 L CB 1.964 43.932 42.059 -0.152 0.000 1.295 77 L HN 0.753 nan 8.230 nan 0.000 0.438 78 A N 0.186 122.998 122.820 -0.014 0.000 2.275 78 A HA 0.183 4.502 4.320 -0.000 0.000 0.212 78 A C 0.043 177.627 177.584 0.000 0.000 1.201 78 A CA 0.669 52.705 52.037 -0.002 0.000 0.843 78 A CB -0.303 18.696 19.000 -0.002 0.000 0.873 78 A HN 0.805 nan 8.150 nan 0.000 0.492 82 D N 0.722 121.180 120.400 0.097 0.000 2.349 82 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 82 D C 1.298 177.684 176.300 0.145 0.000 1.029 82 D CA 0.194 54.253 54.000 0.100 0.000 0.879 82 D CB -0.094 40.748 40.800 0.070 0.000 0.906 82 D HN 0.102 nan 8.370 nan 0.000 0.528 83 F N 2.133 122.118 119.950 0.058 0.000 2.091 83 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 83 F C -0.910 174.975 175.800 0.143 0.000 1.103 83 F CA 1.352 59.416 58.000 0.106 0.000 1.228 83 F CB -1.122 37.903 39.000 0.042 0.000 0.984 83 F HN 0.009 nan 8.300 nan 0.000 0.477 84 P HA -0.149 nan 4.420 nan 0.000 0.214 84 P C 1.757 179.009 177.300 -0.080 0.000 1.163 84 P CA 2.453 65.552 63.100 -0.002 0.000 0.889 84 P CB -0.558 31.191 31.700 0.081 0.000 0.790 85 G N -1.361 107.433 108.800 -0.009 0.000 2.402 85 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 85 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 85 G C 1.439 176.335 174.900 -0.007 0.000 1.162 85 G CA 0.351 45.453 45.100 0.004 0.000 0.777 85 G HN 0.237 nan 8.290 nan 0.000 0.539 86 F N 1.899 121.754 119.950 -0.158 0.000 2.075 86 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 86 F C 2.403 178.076 175.800 -0.211 0.000 1.113 86 F CA 1.855 59.760 58.000 -0.159 0.000 1.218 86 F CB -0.216 38.666 39.000 -0.198 0.000 0.984 86 F HN 0.184 nan 8.300 nan 0.000 0.472 87 N N 0.682 119.020 118.700 -0.603 0.000 2.149 87 N HA -0.253 4.487 4.740 -0.000 0.000 0.188 87 N C 1.894 177.221 175.510 -0.306 0.000 1.019 87 N CA 1.641 54.295 53.050 -0.658 0.000 0.857 87 N CB -0.435 37.561 38.487 -0.818 0.000 0.997 87 N HN 0.627 nan 8.380 nan 0.000 0.426 88 E N -0.445 119.633 120.200 -0.204 0.000 2.058 88 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 88 E C 1.656 178.224 176.600 -0.053 0.000 0.997 88 E CA 1.283 57.627 56.400 -0.093 0.000 0.801 88 E CB 0.044 29.711 29.700 -0.056 0.000 0.746 88 E HN 0.175 nan 8.360 nan 0.000 0.450 89 V N 0.389 120.269 119.914 -0.056 0.000 2.379 89 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 89 V C 2.108 178.262 176.094 0.101 0.000 1.044 89 V CA 1.891 64.211 62.300 0.035 0.000 1.036 89 V CB -0.778 31.073 31.823 0.047 0.000 0.664 89 V HN 0.399 nan 8.190 nan 0.000 0.453 90 Y N 1.673 121.839 120.300 -0.224 0.000 2.114 90 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 90 Y C 2.409 178.386 175.900 0.128 0.000 1.165 90 Y CA 1.963 59.982 58.100 -0.135 0.000 1.148 90 Y CB -0.434 37.682 38.460 -0.574 0.000 0.972 90 Y HN 0.176 nan 8.280 nan 0.000 0.504 91 A N 0.339 123.273 122.820 0.190 0.000 2.070 91 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 91 A C 2.201 179.822 177.584 0.063 0.000 1.159 91 A CA 1.641 53.751 52.037 0.122 0.000 0.656 91 A CB -0.589 18.427 19.000 0.025 0.000 0.800 91 A HN 0.594 nan 8.150 nan 0.000 0.453 92 R N -1.885 118.605 120.500 -0.017 0.000 2.092 92 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 92 R C 1.477 177.536 176.300 -0.403 0.000 1.119 92 R CA 1.707 57.670 56.100 -0.228 0.000 0.970 92 R CB -0.365 29.700 30.300 -0.391 0.000 0.864 92 R HN 0.692 nan 8.270 nan 0.000 0.440 93 Y N -1.093 119.053 120.300 -0.257 0.000 2.523 93 Y HA 0.148 4.697 4.550 -0.000 0.000 0.279 93 Y C 0.347 175.840 175.900 -0.679 0.000 1.139 93 Y CA 0.000 57.801 58.100 -0.499 0.000 1.296 93 Y CB 0.258 38.293 38.460 -0.708 0.000 1.045 93 Y HN -0.154 nan 8.280 nan 0.000 0.538 94 F N -0.842 119.106 119.950 -0.003 0.000 2.470 94 F HA 0.561 5.088 4.527 -0.000 0.000 0.329 94 F C 0.386 176.300 175.800 0.190 0.000 1.072 94 F CA -0.763 57.278 58.000 0.068 0.000 0.989 94 F CB 1.576 40.598 39.000 0.036 0.000 1.193 94 F HN -0.419 nan 8.300 nan 0.000 0.481 95 T N 1.800 116.493 114.554 0.231 0.000 2.906 95 T HA 0.402 4.752 4.350 -0.000 0.000 0.295 95 T C -2.822 171.607 174.700 -0.450 0.000 1.061 95 T CA -1.669 60.373 62.100 -0.098 0.000 1.000 95 T CB 2.210 71.038 68.868 -0.067 0.000 1.103 95 T HN 0.118 nan 8.240 nan 0.000 0.486 96 P HA 0.273 nan 4.420 nan 0.000 0.267 96 P C -2.437 174.711 177.300 -0.253 0.000 1.205 96 P CA -0.904 61.830 63.100 -0.609 0.000 0.765 96 P CB -0.378 31.050 31.700 -0.453 0.000 0.828 97 P HA 0.147 nan 4.420 nan 0.000 0.276 97 P C -0.711 176.546 177.300 -0.071 0.000 1.253 97 P CA -0.093 62.936 63.100 -0.118 0.000 0.766 97 P CB 0.142 31.825 31.700 -0.029 0.000 0.845 98 Y N 3.585 123.921 120.300 0.059 0.000 2.457 98 Y HA 0.129 4.679 4.550 -0.000 0.000 0.341 98 Y C -1.212 174.705 175.900 0.028 0.000 1.240 98 Y CA -1.597 56.542 58.100 0.064 0.000 1.437 98 Y CB -0.471 38.031 38.460 0.071 0.000 1.328 98 Y HN 0.386 nan 8.280 nan 0.000 0.588 99 P HA 0.116 nan 4.420 nan 0.000 0.272 99 P C -1.030 176.299 177.300 0.049 0.000 1.230 99 P CA -0.315 62.817 63.100 0.053 0.000 0.788 99 P CB 0.558 32.206 31.700 -0.087 0.000 0.949 100 A N 2.206 125.044 122.820 0.031 0.000 2.366 100 A HA 0.516 4.836 4.320 -0.000 0.000 0.249 100 A C 0.208 177.785 177.584 -0.012 0.000 1.084 100 A CA 0.083 52.130 52.037 0.016 0.000 0.794 100 A CB 0.021 19.028 19.000 0.012 0.000 1.034 100 A HN 0.611 nan 8.150 nan 0.000 0.491 101 R N -0.209 120.273 120.500 -0.030 0.000 2.668 101 R HA 0.612 4.952 4.340 -0.000 0.000 0.272 101 R C -1.546 174.706 176.300 -0.079 0.000 1.019 101 R CA -0.235 55.827 56.100 -0.063 0.000 0.894 101 R CB 1.960 32.203 30.300 -0.096 0.000 1.228 101 R HN 1.108 nan 8.270 nan 0.000 0.460 102 A N 2.094 124.846 122.820 -0.113 0.000 2.353 102 A HA 0.607 4.927 4.320 -0.000 0.000 0.299 102 A C -1.214 176.248 177.584 -0.203 0.000 1.089 102 A CA -0.531 51.420 52.037 -0.142 0.000 0.736 102 A CB 1.946 20.860 19.000 -0.144 0.000 1.195 102 A HN 0.595 nan 8.150 nan 0.000 0.447 103 T N 1.845 116.295 114.554 -0.173 0.000 2.841 103 T HA 0.725 5.075 4.350 -0.000 0.000 0.283 103 T C -0.329 174.263 174.700 -0.180 0.000 1.000 103 T CA -0.327 61.664 62.100 -0.181 0.000 0.977 103 T CB 1.386 70.233 68.868 -0.036 0.000 0.979 103 T HN 1.740 nan 8.240 nan 0.000 0.446 104 V N -0.784 119.020 119.914 -0.183 0.000 3.178 104 V HA 1.003 5.123 4.120 -0.000 0.000 0.302 104 V C -1.218 174.856 176.094 -0.033 0.000 1.262 104 V CA -1.499 60.746 62.300 -0.093 0.000 1.030 104 V CB 1.555 33.354 31.823 -0.040 0.000 1.074 104 V HN 1.112 nan 8.190 nan 0.000 0.438 105 A N 2.260 125.075 122.820 -0.009 0.000 2.288 105 A HA 0.934 5.254 4.320 -0.000 0.000 0.320 105 A C -0.074 177.532 177.584 0.036 0.000 1.217 105 A CA -0.082 51.960 52.037 0.010 0.000 0.840 105 A CB 1.144 20.139 19.000 -0.008 0.000 1.179 105 A HN 2.290 nan 8.150 nan 0.000 0.504 106 V N 1.086 121.031 119.914 0.051 0.000 3.267 106 V HA 0.533 4.653 4.120 -0.000 0.000 0.317 106 V C 1.337 177.432 176.094 0.002 0.000 1.131 106 V CA -0.401 61.918 62.300 0.033 0.000 1.031 106 V CB 1.272 33.111 31.823 0.028 0.000 1.159 106 V HN 0.963 nan 8.190 nan 0.000 0.454 107 K N 0.424 120.816 120.400 -0.013 0.000 2.001 107 K HA 0.285 4.605 4.320 -0.000 0.000 0.208 107 K C 0.612 177.199 176.600 -0.022 0.000 1.048 107 K CA 1.668 57.945 56.287 -0.018 0.000 0.932 107 K CB -0.126 32.360 32.500 -0.023 0.000 0.715 107 K HN 1.116 nan 8.250 nan 0.000 0.437 108 A N -0.138 122.660 122.820 -0.035 0.000 2.609 108 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 108 A C -1.554 175.995 177.584 -0.059 0.000 1.096 108 A CA -0.888 51.127 52.037 -0.038 0.000 0.684 108 A CB 1.157 20.136 19.000 -0.035 0.000 1.282 108 A HN 0.164 nan 8.150 nan 0.000 0.412 109 L N 0.416 121.608 121.223 -0.050 0.000 2.301 109 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 109 L C -2.345 174.490 176.870 -0.057 0.000 1.016 109 L CA -2.368 52.433 54.840 -0.066 0.000 0.821 109 L CB 2.127 44.161 42.059 -0.041 0.000 1.346 109 L HN 0.431 nan 8.230 nan 0.000 0.429 110 P HA 0.018 nan 4.420 nan 0.000 0.263 110 P C -0.491 176.789 177.300 -0.032 0.000 1.175 110 P CA 0.208 63.273 63.100 -0.057 0.000 0.761 110 P CB 0.249 31.906 31.700 -0.071 0.000 0.794 111 R N 2.631 123.116 120.500 -0.025 0.000 3.484 111 R HA -0.248 4.092 4.340 -0.000 0.000 0.260 111 R C 1.166 177.461 176.300 -0.008 0.000 1.053 111 R CA 0.618 56.711 56.100 -0.012 0.000 0.703 111 R CB -2.510 27.787 30.300 -0.004 0.000 1.089 111 R HN 0.961 nan 8.270 nan 0.000 0.459 112 G N -0.680 108.112 108.800 -0.013 0.000 2.180 112 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.263 112 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.263 112 G C 0.459 175.357 174.900 -0.002 0.000 0.989 112 G CA 0.476 45.571 45.100 -0.009 0.000 0.692 112 G HN 0.779 nan 8.290 nan 0.000 0.526 113 V N -2.282 117.632 119.914 -0.000 0.000 3.376 113 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 113 V C 1.561 177.661 176.094 0.009 0.000 1.100 113 V CA 0.618 62.924 62.300 0.010 0.000 1.126 113 V CB 0.799 32.632 31.823 0.016 0.000 1.085 113 V HN 0.495 nan 8.190 nan 0.000 0.480 114 R N 1.092 121.603 120.500 0.018 0.000 2.312 114 R HA 0.571 4.911 4.340 -0.000 0.000 0.205 114 R C 0.021 176.322 176.300 0.002 0.000 0.904 114 R CA 0.295 56.402 56.100 0.012 0.000 1.052 114 R CB 0.350 30.662 30.300 0.021 0.000 1.014 114 R HN 0.588 nan 8.270 nan 0.000 0.503 115 V N 0.645 120.571 119.914 0.019 0.000 2.969 115 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 115 V C -1.966 174.167 176.094 0.064 0.000 1.192 115 V CA -0.741 61.566 62.300 0.011 0.000 0.962 115 V CB 2.426 34.276 31.823 0.046 0.000 1.045 115 V HN 0.312 nan 8.190 nan 0.000 0.428 116 E N 4.194 124.453 120.200 0.098 0.000 2.290 116 E HA 0.714 5.064 4.350 -0.000 0.000 0.274 116 E C -2.252 174.494 176.600 0.243 0.000 0.889 116 E CA -0.521 55.972 56.400 0.155 0.000 0.760 116 E CB 2.452 32.227 29.700 0.125 0.000 1.206 116 E HN 0.569 nan 8.360 nan 0.000 0.419 117 V N 2.495 122.549 119.914 0.233 0.000 2.638 117 V HA 0.764 4.884 4.120 -0.000 0.000 0.306 117 V C -0.372 175.858 176.094 0.227 0.000 1.052 117 V CA -0.536 61.915 62.300 0.252 0.000 0.885 117 V CB 1.418 33.434 31.823 0.322 0.000 0.999 117 V HN 0.794 nan 8.190 nan 0.000 0.424 118 A N 3.498 126.452 122.820 0.224 0.000 2.354 118 A HA 1.014 5.334 4.320 -0.000 0.000 0.321 118 A C -0.263 177.419 177.584 0.165 0.000 1.125 118 A CA -0.202 51.954 52.037 0.198 0.000 0.799 118 A CB 1.692 20.829 19.000 0.228 0.000 1.293 118 A HN 1.747 nan 8.150 nan 0.000 0.452 119 C N -1.316 118.075 119.300 0.152 0.000 3.320 119 C HA 0.848 5.307 4.460 -0.000 0.000 0.335 119 C C -1.332 173.707 174.990 0.081 0.000 1.430 119 C CA -0.639 58.449 59.018 0.118 0.000 1.271 119 C CB 0.731 28.558 27.740 0.144 0.000 1.609 119 C HN 0.926 nan 8.230 nan 0.000 0.457 120 V N 1.357 121.285 119.914 0.023 0.000 2.638 120 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 120 V C 0.323 176.413 176.094 -0.006 0.000 1.052 120 V CA 0.438 62.681 62.300 -0.096 0.000 0.885 120 V CB 1.372 33.062 31.823 -0.222 0.000 0.999 120 V HN 1.600 nan 8.190 nan 0.000 0.424 121 A N 4.215 127.040 122.820 0.008 0.000 2.479 121 A HA 0.907 5.227 4.320 -0.000 0.000 0.296 121 A C -0.955 176.678 177.584 0.081 0.000 1.121 121 A CA -0.763 51.317 52.037 0.072 0.000 0.743 121 A CB 1.347 20.383 19.000 0.060 0.000 1.323 121 A HN 0.774 nan 8.150 nan 0.000 0.415 122 L N 1.248 122.486 121.223 0.024 0.000 2.426 122 L HA 0.277 4.616 4.340 -0.000 0.000 0.271 122 L C 1.805 178.608 176.870 -0.111 0.000 1.169 122 L CA 0.094 54.857 54.840 -0.129 0.000 0.836 122 L CB 1.190 43.174 42.059 -0.124 0.000 1.112 122 L HN 0.995 nan 8.230 nan 0.000 0.465 123 A N 2.941 125.656 122.820 -0.174 0.000 1.851 123 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 123 A C 1.087 178.632 177.584 -0.065 0.000 1.195 123 A CA 1.053 53.033 52.037 -0.095 0.000 0.622 123 A CB -0.243 18.693 19.000 -0.106 0.000 0.831 123 A HN 0.735 nan 8.150 nan 0.000 0.444 124 E N 0.000 120.152 120.200 -0.080 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 124 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440