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_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 0.000 176.634 176.600 0.056 0.000 1.382 2 E CA 0.000 56.429 56.400 0.048 0.000 0.976 2 E CB 0.000 29.725 29.700 0.041 0.000 0.812 3 A N 2.588 125.433 122.820 0.042 0.000 2.407 3 A HA 0.492 4.812 4.320 -0.000 0.000 0.248 3 A C -0.139 177.470 177.584 0.042 0.000 1.082 3 A CA -0.332 51.731 52.037 0.043 0.000 0.785 3 A CB 0.862 19.875 19.000 0.021 0.000 1.020 3 A HN 0.374 nan 8.150 nan 0.000 0.489 4 V N 3.652 123.597 119.914 0.052 0.000 2.394 4 V HA 0.345 4.465 4.120 -0.000 0.000 0.282 4 V C 0.174 176.287 176.094 0.032 0.000 1.031 4 V CA -0.434 61.894 62.300 0.047 0.000 0.881 4 V CB 1.212 33.073 31.823 0.064 0.000 0.982 4 V HN 0.813 nan 8.190 nan 0.000 0.451 5 K N 2.634 123.047 120.400 0.021 0.000 2.376 5 K HA 0.685 5.005 4.320 -0.000 0.000 0.257 5 K C -0.787 175.821 176.600 0.013 0.000 0.939 5 K CA -0.324 55.969 56.287 0.011 0.000 0.809 5 K CB 2.106 34.606 32.500 0.000 0.000 1.121 5 K HN 0.761 nan 8.250 nan 0.000 0.425 6 T N 0.885 115.447 114.554 0.014 0.000 3.097 6 T HA 0.142 4.492 4.350 -0.000 0.000 0.332 6 T C -0.702 174.006 174.700 0.013 0.000 1.269 6 T CA -0.666 61.443 62.100 0.014 0.000 1.076 6 T CB 0.839 69.719 68.868 0.020 0.000 1.209 6 T HN 0.612 nan 8.240 nan 0.000 0.474 7 D N 2.822 123.228 120.400 0.010 0.000 2.325 7 D HA 0.144 4.784 4.640 -0.000 0.000 0.234 7 D C 1.283 177.591 176.300 0.012 0.000 1.122 7 D CA -0.109 53.897 54.000 0.010 0.000 0.850 7 D CB 0.164 40.968 40.800 0.007 0.000 0.921 7 D HN 0.393 nan 8.370 nan 0.000 0.513 8 R N -0.316 120.193 120.500 0.014 0.000 2.312 8 R HA 0.479 4.819 4.340 -0.000 0.000 0.205 8 R C 0.149 176.459 176.300 0.017 0.000 0.904 8 R CA 0.194 56.303 56.100 0.014 0.000 1.052 8 R CB 0.638 30.945 30.300 0.012 0.000 1.014 8 R HN 0.242 nan 8.270 nan 0.000 0.503 9 A N 1.137 123.971 122.820 0.023 0.000 2.532 9 A HA 0.579 4.898 4.320 -0.000 0.000 0.290 9 A C -2.688 174.919 177.584 0.038 0.000 1.143 9 A CA -1.890 50.165 52.037 0.031 0.000 0.728 9 A CB 1.176 20.200 19.000 0.040 0.000 1.317 9 A HN -0.175 nan 8.150 nan 0.000 0.414 10 P HA 0.265 nan 4.420 nan 0.000 0.261 10 P C -0.129 177.209 177.300 0.064 0.000 1.183 10 P CA 0.548 63.683 63.100 0.058 0.000 0.761 10 P CB 0.487 32.230 31.700 0.073 0.000 0.785 11 A N 4.131 126.974 122.820 0.040 0.000 2.498 11 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 11 A C 0.714 178.295 177.584 -0.005 0.000 1.068 11 A CA 0.047 52.089 52.037 0.009 0.000 0.766 11 A CB -0.202 18.794 19.000 -0.007 0.000 1.003 11 A HN 0.561 nan 8.150 nan 0.000 0.497 12 A N 3.218 125.969 122.820 -0.115 0.000 2.805 12 A HA 0.474 4.794 4.320 -0.000 0.000 0.301 12 A C 0.358 177.672 177.584 -0.449 0.000 1.557 12 A CA -0.312 51.460 52.037 -0.442 0.000 1.254 12 A CB -1.099 17.510 19.000 -0.651 0.000 1.114 12 A HN 1.148 nan 8.150 nan 0.000 0.553 13 I N 0.709 121.152 120.570 -0.211 0.000 2.287 13 I HA 0.759 4.929 4.170 -0.000 0.000 0.290 13 I C 0.403 176.492 176.117 -0.047 0.000 1.069 13 I CA 0.124 61.361 61.300 -0.105 0.000 1.237 13 I CB 0.360 38.357 38.000 -0.005 0.000 1.418 13 I HN 0.640 nan 8.210 nan 0.000 0.481 14 G N 6.091 114.818 108.800 -0.122 0.000 2.350 14 G HA2 0.114 4.074 3.960 -0.000 0.000 0.282 14 G HA3 0.114 4.074 3.960 -0.000 0.000 0.282 14 G C -2.999 171.882 174.900 -0.032 0.000 1.314 14 G CA -0.743 44.369 45.100 0.019 0.000 0.915 14 G HN 0.375 nan 8.290 nan 0.000 0.499 15 P HA 0.347 nan 4.420 nan 0.000 0.246 15 P C -0.906 176.491 177.300 0.162 0.000 1.686 15 P CA 0.315 63.467 63.100 0.087 0.000 0.867 15 P CB -0.914 30.838 31.700 0.087 0.000 1.733 16 Y N -2.804 117.499 120.300 0.006 0.000 2.625 16 Y HA 0.803 5.353 4.550 -0.000 0.000 0.338 16 Y C -1.297 174.614 175.900 0.019 0.000 1.123 16 Y CA -2.108 55.999 58.100 0.011 0.000 1.046 16 Y CB 0.714 39.182 38.460 0.013 0.000 1.299 16 Y HN -0.074 nan 8.280 nan 0.000 0.464 17 A N 1.467 124.343 122.820 0.092 0.000 2.356 17 A HA 0.424 4.744 4.320 -0.000 0.000 0.323 17 A C 0.224 177.912 177.584 0.173 0.000 1.119 17 A CA -0.961 51.087 52.037 0.019 0.000 0.790 17 A CB 1.600 20.627 19.000 0.044 0.000 1.273 17 A HN 0.971 nan 8.150 nan 0.000 0.452 18 Q N -0.164 119.705 119.800 0.114 0.000 2.181 18 Q HA 0.115 4.455 4.340 -0.000 0.000 0.205 18 Q C 0.602 176.701 176.000 0.164 0.000 0.980 18 Q CA 1.544 57.448 55.803 0.168 0.000 0.862 18 Q CB -0.095 28.706 28.738 0.105 0.000 0.905 18 Q HN 0.922 nan 8.270 nan 0.000 0.429 19 A N -0.844 122.061 122.820 0.141 0.000 2.586 19 A HA 0.587 4.907 4.320 -0.000 0.000 0.291 19 A C -1.642 176.033 177.584 0.152 0.000 1.062 19 A CA -0.691 51.442 52.037 0.159 0.000 0.666 19 A CB 1.480 20.564 19.000 0.139 0.000 1.281 19 A HN -0.056 nan 8.150 nan 0.000 0.421 20 V N 1.181 121.218 119.914 0.205 0.000 2.709 20 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 20 V C -0.486 175.764 176.094 0.259 0.000 1.062 20 V CA -0.699 61.717 62.300 0.194 0.000 0.901 20 V CB 2.109 34.028 31.823 0.159 0.000 1.003 20 V HN 0.812 nan 8.190 nan 0.000 0.425 21 K N 3.204 123.716 120.400 0.186 0.000 2.240 21 K HA 0.859 5.179 4.320 -0.000 0.000 0.271 21 K C -0.488 176.230 176.600 0.196 0.000 1.018 21 K CA -0.246 56.150 56.287 0.181 0.000 0.874 21 K CB 1.874 34.438 32.500 0.107 0.000 1.098 21 K HN 0.879 nan 8.250 nan 0.000 0.458 22 A N 0.986 123.969 122.820 0.273 0.000 2.594 22 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 22 A C 0.302 178.076 177.584 0.316 0.000 1.056 22 A CA -0.219 51.970 52.037 0.253 0.000 0.693 22 A CB 1.173 20.310 19.000 0.228 0.000 1.278 22 A HN 0.729 nan 8.150 nan 0.000 0.408 23 G N -0.047 108.886 108.800 0.222 0.000 2.402 23 G HA2 0.151 4.111 3.960 -0.000 0.000 0.300 23 G HA3 0.151 4.111 3.960 -0.000 0.000 0.300 23 G C 1.810 176.827 174.900 0.194 0.000 0.987 23 G CA 2.049 47.285 45.100 0.227 0.000 0.881 23 G HN 2.956 nan 8.290 nan 0.000 0.512 24 G N -3.070 105.765 108.800 0.059 0.000 2.195 24 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.246 24 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.246 24 G C 0.274 174.922 174.900 -0.419 0.000 0.984 24 G CA 0.515 45.499 45.100 -0.193 0.000 0.633 24 G HN 1.117 nan 8.290 nan 0.000 0.525 25 F N -0.735 119.216 119.950 0.001 0.000 2.613 25 F HA 0.779 5.306 4.527 -0.000 0.000 0.342 25 F C 0.300 176.019 175.800 -0.135 0.000 1.066 25 F CA -1.209 56.700 58.000 -0.151 0.000 1.002 25 F CB 2.166 40.928 39.000 -0.397 0.000 1.319 25 F HN -0.003 nan 8.300 nan 0.000 0.495 26 V N 1.648 121.542 119.914 -0.034 0.000 2.483 26 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 26 V C -1.157 174.862 176.094 -0.125 0.000 1.027 26 V CA -0.887 61.426 62.300 0.022 0.000 0.855 26 V CB 1.447 33.297 31.823 0.045 0.000 0.995 26 V HN 0.461 nan 8.190 nan 0.000 0.424 27 F N 3.692 123.718 119.950 0.125 0.000 2.388 27 F HA 0.583 5.110 4.527 -0.000 0.000 0.358 27 F C 0.161 176.021 175.800 0.099 0.000 1.122 27 F CA -0.777 57.284 58.000 0.101 0.000 1.056 27 F CB 1.716 40.763 39.000 0.079 0.000 1.155 27 F HN 0.191 nan 8.300 nan 0.000 0.461 28 V N 2.742 122.789 119.914 0.222 0.000 2.427 28 V HA 0.308 4.428 4.120 -0.000 0.000 0.286 28 V C 0.257 176.459 176.094 0.180 0.000 1.034 28 V CA -0.764 61.646 62.300 0.182 0.000 0.893 28 V CB 1.496 33.405 31.823 0.143 0.000 0.982 28 V HN 0.769 nan 8.190 nan 0.000 0.452 29 S N 2.711 118.513 115.700 0.170 0.000 2.584 29 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 29 S C 0.840 175.505 174.600 0.108 0.000 1.346 29 S CA 0.019 58.299 58.200 0.133 0.000 1.018 29 S CB 0.899 64.189 63.200 0.151 0.000 0.899 29 S HN 1.133 nan 8.310 nan 0.000 0.542 30 G N 2.013 110.855 108.800 0.069 0.000 2.265 30 G HA2 0.170 4.129 3.960 -0.000 0.000 0.240 30 G HA3 0.170 4.129 3.960 -0.000 0.000 0.240 30 G C -0.404 174.535 174.900 0.065 0.000 1.270 30 G CA -0.287 44.865 45.100 0.087 0.000 0.901 30 G HN 0.496 nan 8.290 nan 0.000 0.507 31 Q N 1.046 120.907 119.800 0.101 0.000 2.282 31 Q HA 0.412 4.752 4.340 -0.000 0.000 0.260 31 Q C 0.349 176.397 176.000 0.079 0.000 0.964 31 Q CA -0.626 55.228 55.803 0.085 0.000 0.880 31 Q CB 2.295 31.088 28.738 0.093 0.000 1.286 31 Q HN 0.619 nan 8.270 nan 0.000 0.445 32 I N -1.240 119.364 120.570 0.056 0.000 3.067 32 I HA 0.539 4.709 4.170 -0.000 0.000 0.312 32 I C -2.504 173.641 176.117 0.046 0.000 1.073 32 I CA -3.109 58.220 61.300 0.049 0.000 1.016 32 I CB 0.814 38.830 38.000 0.026 0.000 1.227 32 I HN 0.195 nan 8.210 nan 0.000 0.456 33 P HA 0.322 nan 4.420 nan 0.000 0.238 33 P C -0.916 176.402 177.300 0.030 0.000 1.729 33 P CA 0.514 63.637 63.100 0.037 0.000 1.055 33 P CB -0.344 31.380 31.700 0.040 0.000 1.980 34 L N 0.748 121.989 121.223 0.030 0.000 2.376 34 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 34 L C 0.597 177.483 176.870 0.027 0.000 0.987 34 L CA -1.232 53.625 54.840 0.029 0.000 0.828 34 L CB 1.967 44.047 42.059 0.036 0.000 1.249 34 L HN 0.069 nan 8.230 nan 0.000 0.409 35 A N 4.392 127.226 122.820 0.023 0.000 2.406 35 A HA 0.355 4.675 4.320 -0.000 0.000 0.243 35 A C -1.601 175.996 177.584 0.022 0.000 1.082 35 A CA -0.850 51.199 52.037 0.020 0.000 0.786 35 A CB -0.092 18.919 19.000 0.017 0.000 1.029 35 A HN 0.642 nan 8.150 nan 0.000 0.495 36 P HA -0.204 nan 4.420 nan 0.000 0.217 36 P C 0.546 177.858 177.300 0.020 0.000 1.151 36 P CA 1.780 64.892 63.100 0.021 0.000 0.849 36 P CB -0.033 31.677 31.700 0.016 0.000 0.787 37 D N -2.173 118.238 120.400 0.017 0.000 2.332 37 D HA 0.027 4.666 4.640 -0.000 0.000 0.244 37 D C 1.403 177.714 176.300 0.018 0.000 1.136 37 D CA 0.761 54.770 54.000 0.016 0.000 0.884 37 D CB -0.678 40.130 40.800 0.013 0.000 0.906 37 D HN 0.253 nan 8.370 nan 0.000 0.520 38 G N 1.151 109.965 108.800 0.023 0.000 2.320 38 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.242 38 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.242 38 G C 0.570 175.485 174.900 0.024 0.000 1.033 38 G CA 0.420 45.536 45.100 0.026 0.000 0.620 38 G HN 0.733 nan 8.290 nan 0.000 0.517 39 S N 1.373 117.085 115.700 0.020 0.000 2.558 39 S HA 0.424 4.894 4.470 -0.000 0.000 0.287 39 S C 0.472 175.084 174.600 0.020 0.000 1.321 39 S CA -0.187 58.024 58.200 0.018 0.000 1.048 39 S CB 1.615 64.825 63.200 0.016 0.000 0.844 39 S HN 1.040 nan 8.310 nan 0.000 0.512 40 L N 3.805 125.039 121.223 0.018 0.000 2.268 40 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 40 L C -0.710 176.171 176.870 0.019 0.000 1.064 40 L CA -0.428 54.424 54.840 0.019 0.000 0.824 40 L CB 0.638 42.707 42.059 0.017 0.000 1.202 40 L HN 0.691 nan 8.230 nan 0.000 0.433 41 V N 6.294 126.221 119.914 0.021 0.000 2.439 41 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 41 V C 0.521 176.630 176.094 0.024 0.000 1.040 41 V CA -0.327 61.987 62.300 0.022 0.000 1.002 41 V CB 0.609 32.446 31.823 0.023 0.000 1.000 41 V HN 0.726 nan 8.190 nan 0.000 0.477 42 E N 3.140 123.353 120.200 0.022 0.000 2.222 42 E HA 0.851 5.200 4.350 -0.000 0.000 0.267 42 E C 0.395 177.009 176.600 0.024 0.000 0.963 42 E CA -0.269 56.144 56.400 0.022 0.000 0.837 42 E CB 2.171 31.883 29.700 0.019 0.000 1.183 42 E HN 0.879 nan 8.360 nan 0.000 0.403 43 G N 1.216 110.031 108.800 0.026 0.000 2.352 43 G HA2 0.003 3.963 3.960 -0.000 0.000 0.283 43 G HA3 0.003 3.963 3.960 -0.000 0.000 0.283 43 G C -1.411 173.508 174.900 0.032 0.000 1.308 43 G CA -0.537 44.579 45.100 0.027 0.000 0.892 43 G HN 0.636 nan 8.290 nan 0.000 0.504 44 D N -0.596 119.824 120.400 0.033 0.000 2.393 44 D HA 0.281 4.921 4.640 -0.000 0.000 0.246 44 D C 1.990 178.321 176.300 0.052 0.000 1.275 44 D CA 0.045 54.068 54.000 0.039 0.000 0.979 44 D CB 0.340 41.161 40.800 0.035 0.000 1.101 44 D HN 0.369 nan 8.370 nan 0.000 0.505 45 I N -0.144 120.464 120.570 0.063 0.000 2.151 45 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 45 I C 2.664 178.838 176.117 0.096 0.000 1.080 45 I CA 1.361 62.717 61.300 0.093 0.000 1.339 45 I CB -0.843 37.227 38.000 0.116 0.000 1.039 45 I HN 0.288 nan 8.210 nan 0.000 0.409 46 R N 0.604 121.145 120.500 0.067 0.000 2.096 46 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 46 R C 2.392 178.726 176.300 0.055 0.000 1.139 46 R CA 1.743 57.876 56.100 0.054 0.000 0.952 46 R CB -0.861 29.460 30.300 0.035 0.000 0.854 46 R HN 0.295 nan 8.270 nan 0.000 0.436 47 V N 1.392 121.335 119.914 0.049 0.000 2.295 47 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 47 V C 2.451 178.573 176.094 0.047 0.000 1.049 47 V CA 1.729 64.055 62.300 0.044 0.000 1.024 47 V CB -0.496 31.348 31.823 0.036 0.000 0.648 47 V HN 0.376 nan 8.190 nan 0.000 0.447 48 Q N -0.388 119.446 119.800 0.057 0.000 2.079 48 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 48 Q C 2.333 178.380 176.000 0.078 0.000 0.974 48 Q CA 2.047 57.888 55.803 0.063 0.000 0.840 48 Q CB -0.543 28.237 28.738 0.069 0.000 0.898 48 Q HN 0.630 nan 8.270 nan 0.000 0.430 49 T N 1.337 115.957 114.554 0.110 0.000 2.788 49 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 49 T C 1.727 176.443 174.700 0.028 0.000 1.044 49 T CA 1.541 63.723 62.100 0.136 0.000 1.139 49 T CB -0.172 68.798 68.868 0.171 0.000 0.867 49 T HN 0.419 nan 8.240 nan 0.000 0.454 50 E N 0.875 121.088 120.200 0.021 0.000 2.085 50 E HA -0.252 4.097 4.350 -0.000 0.000 0.194 50 E C 2.400 178.955 176.600 -0.075 0.000 0.994 50 E CA 1.105 57.495 56.400 -0.016 0.000 0.801 50 E CB -0.028 29.707 29.700 0.059 0.000 0.743 50 E HN 0.119 nan 8.360 nan 0.000 0.453 51 R N 1.053 121.541 120.500 -0.020 0.000 2.081 51 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 51 R C 0.830 177.106 176.300 -0.040 0.000 1.131 51 R CA 0.973 57.060 56.100 -0.021 0.000 0.960 51 R CB -1.016 29.290 30.300 0.010 0.000 0.856 51 R HN 0.076 nan 8.270 nan 0.000 0.436 55 N N 2.044 120.705 118.700 -0.064 0.000 2.069 55 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 55 N C 2.158 177.665 175.510 -0.006 0.000 1.031 55 N CA 1.193 54.235 53.050 -0.013 0.000 0.852 55 N CB -0.331 38.163 38.487 0.013 0.000 1.018 55 N HN 0.151 nan 8.380 nan 0.000 0.423 56 L N 1.187 122.397 121.223 -0.022 0.000 1.989 56 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 56 L C 2.516 179.379 176.870 -0.012 0.000 1.071 56 L CA 1.381 56.225 54.840 0.008 0.000 0.749 56 L CB -0.459 41.609 42.059 0.016 0.000 0.890 56 L HN 0.222 nan 8.230 nan 0.000 0.431 57 K N 0.204 120.564 120.400 -0.066 0.000 2.020 57 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 57 K C 2.114 178.707 176.600 -0.010 0.000 1.050 57 K CA 1.795 58.055 56.287 -0.045 0.000 0.929 57 K CB -0.181 32.294 32.500 -0.042 0.000 0.714 57 K HN 0.300 nan 8.250 nan 0.000 0.443 58 A N 0.589 123.406 122.820 -0.006 0.000 1.883 58 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 58 A C 2.290 179.886 177.584 0.020 0.000 1.186 58 A CA 1.858 53.900 52.037 0.008 0.000 0.624 58 A CB -0.720 18.285 19.000 0.009 0.000 0.822 58 A HN 0.208 nan 8.150 nan 0.000 0.444 59 V N 0.064 119.995 119.914 0.029 0.000 2.295 59 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 59 V C 2.588 178.709 176.094 0.045 0.000 1.049 59 V CA 1.977 64.305 62.300 0.046 0.000 1.024 59 V CB -0.811 31.051 31.823 0.065 0.000 0.648 59 V HN 0.559 nan 8.190 nan 0.000 0.447 60 L N -0.402 120.845 121.223 0.041 0.000 1.994 60 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 60 L C 2.608 179.494 176.870 0.027 0.000 1.071 60 L CA 1.901 56.764 54.840 0.040 0.000 0.745 60 L CB -0.654 41.428 42.059 0.038 0.000 0.892 60 L HN 0.355 nan 8.230 nan 0.000 0.431 61 E N 0.066 120.277 120.200 0.018 0.000 2.058 61 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 61 E C 2.253 178.863 176.600 0.016 0.000 0.997 61 E CA 1.228 57.636 56.400 0.012 0.000 0.801 61 E CB -0.261 29.443 29.700 0.007 0.000 0.746 61 E HN 0.495 nan 8.360 nan 0.000 0.450 62 A N 1.031 123.863 122.820 0.020 0.000 2.084 62 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 62 A C 2.150 179.749 177.584 0.025 0.000 1.161 62 A CA 1.661 53.711 52.037 0.021 0.000 0.653 62 A CB -0.436 18.579 19.000 0.024 0.000 0.802 62 A HN 0.280 nan 8.150 nan 0.000 0.457 63 A N -1.821 121.017 122.820 0.030 0.000 2.307 63 A HA 0.452 4.771 4.320 -0.000 0.000 0.218 63 A C 1.593 179.191 177.584 0.024 0.000 1.228 63 A CA 0.967 53.025 52.037 0.035 0.000 0.857 63 A CB -0.935 18.095 19.000 0.049 0.000 0.897 63 A HN 1.881 nan 8.150 nan 0.000 0.495 64 G N -0.747 108.062 108.800 0.016 0.000 2.176 64 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.252 64 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.252 64 G C 0.319 175.221 174.900 0.004 0.000 1.024 64 G CA 0.862 45.967 45.100 0.008 0.000 0.755 64 G HN 1.179 nan 8.290 nan 0.000 0.507 65 S N -1.822 113.883 115.700 0.009 0.000 3.255 65 S HA 1.002 5.472 4.470 -0.000 0.000 0.305 65 S C 0.395 175.001 174.600 0.009 0.000 1.067 65 S CA 0.605 58.810 58.200 0.007 0.000 0.966 65 S CB 1.697 64.906 63.200 0.014 0.000 1.366 65 S HN 2.006 nan 8.310 nan 0.000 0.717 66 G N -0.256 108.554 108.800 0.017 0.000 2.441 66 G HA2 0.386 4.346 3.960 -0.000 0.000 0.294 66 G HA3 0.386 4.346 3.960 -0.000 0.000 0.294 66 G C -0.153 174.762 174.900 0.025 0.000 1.393 66 G CA -0.501 44.606 45.100 0.011 0.000 0.796 66 G HN 0.624 nan 8.290 nan 0.000 0.494 67 L N 0.683 121.901 121.223 -0.008 0.000 2.083 67 L HA -0.053 4.286 4.340 -0.000 0.000 0.209 67 L C 3.130 180.040 176.870 0.068 0.000 1.083 67 L CA 2.071 56.893 54.840 -0.030 0.000 0.752 67 L CB -0.230 41.701 42.059 -0.214 0.000 0.899 67 L HN 0.669 nan 8.230 nan 0.000 0.433 68 S N -0.659 115.059 115.700 0.030 0.000 2.507 68 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 68 S C 1.803 176.443 174.600 0.066 0.000 0.988 68 S CA 0.521 58.750 58.200 0.048 0.000 0.944 68 S CB -0.220 62.981 63.200 0.002 0.000 0.762 68 S HN 0.384 nan 8.310 nan 0.000 0.526 69 R N 0.744 121.285 120.500 0.069 0.000 2.393 69 R HA 0.306 4.645 4.340 -0.000 0.000 0.244 69 R C -0.486 175.868 176.300 0.090 0.000 0.920 69 R CA -0.042 56.092 56.100 0.057 0.000 1.076 69 R CB 0.434 30.747 30.300 0.023 0.000 1.119 69 R HN 0.317 nan 8.270 nan 0.000 0.524 70 V N 2.319 122.325 119.914 0.154 0.000 2.508 70 V HA -0.027 4.093 4.120 -0.000 0.000 0.281 70 V C 1.592 177.752 176.094 0.111 0.000 1.041 70 V CA 0.167 62.566 62.300 0.166 0.000 1.016 70 V CB 1.408 33.422 31.823 0.318 0.000 0.984 70 V HN 0.087 nan 8.190 nan 0.000 0.478 71 V N 1.582 121.545 119.914 0.083 0.000 3.263 71 V HA 0.303 4.423 4.120 -0.000 0.000 0.248 71 V C 0.426 176.536 176.094 0.027 0.000 1.145 71 V CA 0.566 62.906 62.300 0.066 0.000 1.107 71 V CB 0.041 31.925 31.823 0.102 0.000 0.797 71 V HN 0.832 nan 8.190 nan 0.000 0.467 72 Q N 1.012 120.819 119.800 0.010 0.000 2.340 72 Q HA 0.581 4.921 4.340 -0.000 0.000 0.276 72 Q C -1.274 174.721 176.000 -0.007 0.000 1.048 72 Q CA -0.016 55.779 55.803 -0.012 0.000 0.832 72 Q CB 2.621 31.346 28.738 -0.022 0.000 1.373 72 Q HN 0.615 nan 8.270 nan 0.000 0.409 73 T N -0.553 113.989 114.554 -0.020 0.000 2.903 73 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 73 T C -0.804 173.871 174.700 -0.042 0.000 1.093 73 T CA -0.605 61.501 62.100 0.011 0.000 1.002 73 T CB 1.918 70.820 68.868 0.056 0.000 1.127 73 T HN 0.396 nan 8.240 nan 0.000 0.488 74 T N 1.893 116.412 114.554 -0.058 0.000 2.833 74 T HA 0.516 4.866 4.350 -0.000 0.000 0.297 74 T C -0.454 174.022 174.700 -0.374 0.000 1.015 74 T CA -0.582 61.368 62.100 -0.251 0.000 0.963 74 T CB 0.027 68.772 68.868 -0.205 0.000 0.955 74 T HN 0.935 nan 8.240 nan 0.000 0.449 75 C N 4.087 123.108 119.300 -0.465 0.000 2.281 75 C HA 0.683 5.143 4.460 -0.000 0.000 0.325 75 C C -0.315 174.317 174.990 -0.597 0.000 1.282 75 C CA -1.205 57.572 59.018 -0.402 0.000 1.640 75 C CB -1.242 26.338 27.740 -0.266 0.000 2.288 75 C HN 0.808 nan 8.230 nan 0.000 0.507 76 F N 3.209 123.066 119.950 -0.155 0.000 2.444 76 F HA 0.699 5.226 4.527 -0.000 0.000 0.342 76 F C 0.191 175.876 175.800 -0.191 0.000 1.121 76 F CA -0.643 57.271 58.000 -0.144 0.000 0.997 76 F CB 0.649 39.598 39.000 -0.085 0.000 1.130 76 F HN 0.279 nan 8.300 nan 0.000 0.454 77 L N 2.063 123.266 121.223 -0.033 0.000 2.319 77 L HA 0.640 4.980 4.340 -0.000 0.000 0.267 77 L C 0.943 177.808 176.870 -0.008 0.000 1.011 77 L CA -0.917 53.876 54.840 -0.077 0.000 0.818 77 L CB 1.935 43.911 42.059 -0.138 0.000 1.316 77 L HN 0.777 nan 8.230 nan 0.000 0.432 78 A N 0.198 123.015 122.820 -0.006 0.000 2.072 78 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 78 A C 0.283 177.868 177.584 0.003 0.000 1.156 78 A CA 1.110 53.148 52.037 0.002 0.000 0.701 78 A CB -0.187 18.815 19.000 0.004 0.000 0.816 78 A HN 0.809 nan 8.150 nan 0.000 0.458 82 D N 1.007 121.466 120.400 0.099 0.000 2.363 82 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 82 D C 1.335 177.731 176.300 0.160 0.000 1.020 82 D CA 0.131 54.195 54.000 0.107 0.000 0.892 82 D CB -0.297 40.551 40.800 0.080 0.000 0.900 82 D HN 0.056 nan 8.370 nan 0.000 0.531 83 F N 2.048 122.032 119.950 0.058 0.000 2.069 83 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 83 F C -0.914 174.982 175.800 0.161 0.000 1.113 83 F CA 1.002 59.066 58.000 0.106 0.000 1.214 83 F CB -1.245 37.780 39.000 0.042 0.000 0.978 83 F HN -0.016 nan 8.300 nan 0.000 0.474 84 P HA -0.185 nan 4.420 nan 0.000 0.215 84 P C 1.724 178.947 177.300 -0.129 0.000 1.163 84 P CA 2.632 65.678 63.100 -0.091 0.000 0.894 84 P CB -0.594 31.130 31.700 0.039 0.000 0.791 85 G N -1.713 107.066 108.800 -0.035 0.000 2.422 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 85 G C 1.388 176.273 174.900 -0.024 0.000 1.140 85 G CA 0.285 45.376 45.100 -0.015 0.000 0.775 85 G HN 0.256 nan 8.290 nan 0.000 0.545 86 F N 1.672 121.525 119.950 -0.161 0.000 2.128 86 F HA 0.005 4.532 4.527 -0.000 0.000 0.295 86 F C 2.305 177.990 175.800 -0.192 0.000 1.100 86 F CA 1.547 59.460 58.000 -0.144 0.000 1.260 86 F CB -0.146 38.761 39.000 -0.155 0.000 1.009 86 F HN 0.160 nan 8.300 nan 0.000 0.476 87 N N 0.774 119.116 118.700 -0.597 0.000 2.120 87 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 87 N C 1.938 177.263 175.510 -0.309 0.000 1.024 87 N CA 1.639 54.312 53.050 -0.628 0.000 0.852 87 N CB -0.433 37.574 38.487 -0.799 0.000 1.003 87 N HN 0.560 nan 8.380 nan 0.000 0.424 88 E N -0.412 119.656 120.200 -0.221 0.000 2.085 88 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 88 E C 1.600 178.157 176.600 -0.073 0.000 0.994 88 E CA 1.161 57.494 56.400 -0.110 0.000 0.801 88 E CB 0.072 29.728 29.700 -0.074 0.000 0.743 88 E HN 0.181 nan 8.360 nan 0.000 0.453 89 V N 0.251 120.114 119.914 -0.086 0.000 2.488 89 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 89 V C 1.993 178.120 176.094 0.056 0.000 1.046 89 V CA 1.619 63.920 62.300 0.002 0.000 1.053 89 V CB -0.607 31.223 31.823 0.012 0.000 0.679 89 V HN 0.385 nan 8.190 nan 0.000 0.458 90 Y N 1.674 121.811 120.300 -0.272 0.000 2.165 90 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 90 Y C 2.403 178.350 175.900 0.078 0.000 1.155 90 Y CA 1.589 59.582 58.100 -0.178 0.000 1.164 90 Y CB -0.416 37.705 38.460 -0.565 0.000 0.978 90 Y HN 0.173 nan 8.280 nan 0.000 0.513 91 A N 0.541 123.430 122.820 0.116 0.000 2.024 91 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 91 A C 2.248 179.849 177.584 0.028 0.000 1.164 91 A CA 1.844 53.920 52.037 0.065 0.000 0.643 91 A CB -0.597 18.404 19.000 0.002 0.000 0.806 91 A HN 0.578 nan 8.150 nan 0.000 0.451 92 R N -1.938 118.540 120.500 -0.036 0.000 2.075 92 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 92 R C 1.641 177.703 176.300 -0.396 0.000 1.126 92 R CA 1.766 57.731 56.100 -0.224 0.000 0.963 92 R CB -0.392 29.685 30.300 -0.372 0.000 0.858 92 R HN 0.692 nan 8.270 nan 0.000 0.435 93 Y N -1.099 119.038 120.300 -0.272 0.000 2.517 93 Y HA 0.144 4.694 4.550 -0.000 0.000 0.281 93 Y C 0.406 175.922 175.900 -0.640 0.000 1.125 93 Y CA -0.008 57.803 58.100 -0.482 0.000 1.283 93 Y CB 0.205 38.264 38.460 -0.668 0.000 1.042 93 Y HN -0.152 nan 8.280 nan 0.000 0.547 94 F N -0.661 119.273 119.950 -0.027 0.000 2.432 94 F HA 0.521 5.048 4.527 -0.000 0.000 0.329 94 F C 0.434 176.328 175.800 0.158 0.000 1.076 94 F CA -0.664 57.361 58.000 0.042 0.000 1.018 94 F CB 1.478 40.473 39.000 -0.009 0.000 1.201 94 F HN -0.408 nan 8.300 nan 0.000 0.489 95 T N 2.461 117.143 114.554 0.213 0.000 2.893 95 T HA 0.387 4.736 4.350 -0.000 0.000 0.291 95 T C -2.776 171.667 174.700 -0.428 0.000 1.028 95 T CA -1.683 60.353 62.100 -0.106 0.000 0.995 95 T CB 2.097 70.921 68.868 -0.074 0.000 1.051 95 T HN 0.127 nan 8.240 nan 0.000 0.470 96 P HA 0.182 nan 4.420 nan 0.000 0.267 96 P C -2.257 174.887 177.300 -0.260 0.000 1.205 96 P CA -0.904 61.817 63.100 -0.630 0.000 0.765 96 P CB -0.266 31.148 31.700 -0.476 0.000 0.828 97 P HA 0.104 nan 4.420 nan 0.000 0.276 97 P C -0.691 176.565 177.300 -0.072 0.000 1.253 97 P CA -0.067 62.959 63.100 -0.124 0.000 0.766 97 P CB 0.355 32.036 31.700 -0.031 0.000 0.845 98 Y N 3.641 123.974 120.300 0.056 0.000 2.385 98 Y HA 0.147 4.697 4.550 0.000 0.000 0.346 98 Y C -1.193 174.718 175.900 0.019 0.000 1.270 98 Y CA -1.527 56.608 58.100 0.059 0.000 1.472 98 Y CB -0.676 37.827 38.460 0.072 0.000 1.354 98 Y HN 0.367 nan 8.280 nan 0.000 0.611 99 P HA 0.228 nan 4.420 nan 0.000 0.276 99 P C -1.217 176.100 177.300 0.028 0.000 1.252 99 P CA -0.545 62.571 63.100 0.026 0.000 0.802 99 P CB 0.632 32.255 31.700 -0.127 0.000 1.035 100 A N 1.891 124.718 122.820 0.012 0.000 2.407 100 A HA 0.463 4.783 4.320 -0.000 0.000 0.248 100 A C 0.230 177.798 177.584 -0.027 0.000 1.082 100 A CA 0.067 52.105 52.037 0.002 0.000 0.785 100 A CB -0.166 18.833 19.000 -0.001 0.000 1.020 100 A HN 0.580 nan 8.150 nan 0.000 0.489 101 R N 0.544 121.019 120.500 -0.041 0.000 2.771 101 R HA 0.678 5.018 4.340 -0.000 0.000 0.274 101 R C -1.305 174.938 176.300 -0.095 0.000 0.987 101 R CA -0.280 55.774 56.100 -0.077 0.000 0.908 101 R CB 2.047 32.285 30.300 -0.103 0.000 1.213 101 R HN 1.045 nan 8.270 nan 0.000 0.468 102 A N 1.877 124.616 122.820 -0.134 0.000 2.381 102 A HA 0.596 4.915 4.320 -0.000 0.000 0.299 102 A C -1.324 176.121 177.584 -0.233 0.000 1.049 102 A CA -0.539 51.400 52.037 -0.163 0.000 0.715 102 A CB 2.054 20.960 19.000 -0.156 0.000 1.222 102 A HN 0.601 nan 8.150 nan 0.000 0.428 103 T N 1.801 116.222 114.554 -0.221 0.000 2.886 103 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 103 T C -0.414 174.145 174.700 -0.234 0.000 1.012 103 T CA -0.343 61.605 62.100 -0.255 0.000 0.982 103 T CB 1.413 70.178 68.868 -0.172 0.000 1.018 103 T HN 1.740 nan 8.240 nan 0.000 0.451 104 V N -0.629 119.151 119.914 -0.224 0.000 3.147 104 V HA 1.013 5.133 4.120 -0.000 0.000 0.306 104 V C -0.886 175.175 176.094 -0.055 0.000 1.209 104 V CA -1.549 60.678 62.300 -0.122 0.000 1.023 104 V CB 1.581 33.367 31.823 -0.062 0.000 1.059 104 V HN 1.091 nan 8.190 nan 0.000 0.435 105 A N 2.265 125.066 122.820 -0.032 0.000 2.274 105 A HA 0.892 5.211 4.320 -0.000 0.000 0.309 105 A C -0.024 177.576 177.584 0.027 0.000 1.226 105 A CA -0.061 51.973 52.037 -0.005 0.000 0.853 105 A CB 0.957 19.944 19.000 -0.021 0.000 1.146 105 A HN 2.253 nan 8.150 nan 0.000 0.518 106 V N 1.090 121.030 119.914 0.044 0.000 3.096 106 V HA 0.517 4.637 4.120 -0.000 0.000 0.319 106 V C 1.287 177.380 176.094 -0.002 0.000 1.103 106 V CA -0.538 61.779 62.300 0.029 0.000 1.016 106 V CB 1.468 33.307 31.823 0.025 0.000 1.090 106 V HN 0.983 nan 8.190 nan 0.000 0.449 107 K N 1.005 121.396 120.400 -0.015 0.000 2.032 107 K HA 0.183 4.503 4.320 -0.000 0.000 0.209 107 K C 0.595 177.181 176.600 -0.024 0.000 1.048 107 K CA 1.849 58.124 56.287 -0.019 0.000 0.927 107 K CB -0.117 32.369 32.500 -0.024 0.000 0.712 107 K HN 1.190 nan 8.250 nan 0.000 0.441 108 A N -0.304 122.494 122.820 -0.037 0.000 2.608 108 A HA 0.572 4.892 4.320 -0.000 0.000 0.292 108 A C -1.617 175.930 177.584 -0.062 0.000 1.066 108 A CA -0.904 51.109 52.037 -0.039 0.000 0.676 108 A CB 1.055 20.034 19.000 -0.035 0.000 1.277 108 A HN 0.134 nan 8.150 nan 0.000 0.413 109 L N 0.533 121.724 121.223 -0.054 0.000 2.301 109 L HA 0.555 4.895 4.340 -0.000 0.000 0.264 109 L C -2.354 174.480 176.870 -0.061 0.000 1.016 109 L CA -2.403 52.393 54.840 -0.073 0.000 0.821 109 L CB 2.035 44.064 42.059 -0.049 0.000 1.346 109 L HN 0.424 nan 8.230 nan 0.000 0.429 110 P HA 0.010 nan 4.420 nan 0.000 0.261 110 P C -0.529 176.752 177.300 -0.032 0.000 1.173 110 P CA 0.320 63.385 63.100 -0.058 0.000 0.760 110 P CB 0.221 31.877 31.700 -0.073 0.000 0.783 111 R N 2.754 123.240 120.500 -0.023 0.000 3.525 111 R HA -0.219 4.121 4.340 -0.000 0.000 0.276 111 R C 1.180 177.476 176.300 -0.007 0.000 1.116 111 R CA 0.514 56.607 56.100 -0.011 0.000 0.745 111 R CB -2.620 27.678 30.300 -0.003 0.000 1.185 111 R HN 0.920 nan 8.270 nan 0.000 0.454 112 G N -0.902 107.891 108.800 -0.011 0.000 2.186 112 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.266 112 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.266 112 G C 0.474 175.374 174.900 0.000 0.000 0.982 112 G CA 0.311 45.408 45.100 -0.006 0.000 0.670 112 G HN 0.340 nan 8.290 nan 0.000 0.533 113 V N 0.323 120.238 119.914 0.001 0.000 3.178 113 V HA 0.138 4.258 4.120 -0.000 0.000 0.306 113 V C 1.925 178.027 176.094 0.014 0.000 1.107 113 V CA 1.255 63.562 62.300 0.011 0.000 1.195 113 V CB 0.916 32.747 31.823 0.014 0.000 0.993 113 V HN 0.597 nan 8.190 nan 0.000 0.493 114 R N 2.131 122.646 120.500 0.025 0.000 2.290 114 R HA 0.390 4.729 4.340 -0.000 0.000 0.197 114 R C -0.166 176.147 176.300 0.022 0.000 0.913 114 R CA 0.159 56.274 56.100 0.025 0.000 1.040 114 R CB 0.410 30.731 30.300 0.034 0.000 0.992 114 R HN 0.404 nan 8.270 nan 0.000 0.500 115 V N 0.791 120.729 119.914 0.040 0.000 2.891 115 V HA 0.356 4.476 4.120 -0.000 0.000 0.304 115 V C -1.951 174.192 176.094 0.081 0.000 1.171 115 V CA -0.762 61.562 62.300 0.040 0.000 0.943 115 V CB 2.435 34.312 31.823 0.090 0.000 1.037 115 V HN 0.247 nan 8.190 nan 0.000 0.427 116 E N 4.213 124.482 120.200 0.114 0.000 2.263 116 E HA 0.728 5.078 4.350 -0.000 0.000 0.268 116 E C -2.148 174.599 176.600 0.246 0.000 0.884 116 E CA -0.557 55.941 56.400 0.162 0.000 0.766 116 E CB 2.394 32.171 29.700 0.129 0.000 1.196 116 E HN 0.588 nan 8.360 nan 0.000 0.416 117 V N 2.686 122.735 119.914 0.226 0.000 2.577 117 V HA 0.738 4.858 4.120 -0.000 0.000 0.303 117 V C -0.402 175.822 176.094 0.217 0.000 1.042 117 V CA -0.582 61.862 62.300 0.240 0.000 0.872 117 V CB 1.349 33.358 31.823 0.311 0.000 0.998 117 V HN 0.780 nan 8.190 nan 0.000 0.423 118 A N 3.714 126.661 122.820 0.211 0.000 2.354 118 A HA 1.004 5.323 4.320 -0.000 0.000 0.321 118 A C -0.255 177.423 177.584 0.157 0.000 1.125 118 A CA -0.271 51.879 52.037 0.188 0.000 0.799 118 A CB 1.682 20.810 19.000 0.213 0.000 1.293 118 A HN 1.648 nan 8.150 nan 0.000 0.452 119 C N -0.963 118.425 119.300 0.147 0.000 3.332 119 C HA 0.878 5.338 4.460 -0.000 0.000 0.329 119 C C -1.179 173.857 174.990 0.077 0.000 1.434 119 C CA -0.660 58.427 59.018 0.114 0.000 1.314 119 C CB 0.779 28.609 27.740 0.150 0.000 1.664 119 C HN 0.873 nan 8.230 nan 0.000 0.457 120 V N 1.342 121.266 119.914 0.018 0.000 2.709 120 V HA 0.901 5.021 4.120 -0.000 0.000 0.308 120 V C 0.358 176.443 176.094 -0.014 0.000 1.062 120 V CA 0.507 62.747 62.300 -0.100 0.000 0.901 120 V CB 1.421 33.106 31.823 -0.230 0.000 1.003 120 V HN 1.600 nan 8.190 nan 0.000 0.425 121 A N 4.223 127.043 122.820 0.000 0.000 2.532 121 A HA 0.939 5.259 4.320 -0.000 0.000 0.290 121 A C -1.300 176.331 177.584 0.079 0.000 1.143 121 A CA -0.746 51.333 52.037 0.070 0.000 0.728 121 A CB 1.431 20.470 19.000 0.065 0.000 1.317 121 A HN 0.728 nan 8.150 nan 0.000 0.414 122 L N 0.955 122.187 121.223 0.015 0.000 2.350 122 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 122 L C 0.916 177.726 176.870 -0.100 0.000 1.099 122 L CA -0.265 54.493 54.840 -0.137 0.000 0.808 122 L CB 1.490 43.463 42.059 -0.143 0.000 1.149 122 L HN 0.920 nan 8.230 nan 0.000 0.442 123 A N 3.025 125.761 122.820 -0.140 0.000 2.450 123 A HA 0.660 4.980 4.320 -0.000 0.000 0.281 123 A C -0.271 177.267 177.584 -0.076 0.000 1.372 123 A CA -0.386 51.608 52.037 -0.073 0.000 0.886 123 A CB 0.540 19.509 19.000 -0.053 0.000 1.462 123 A HN 0.655 nan 8.150 nan 0.000 0.514 124 E N 0.000 120.171 120.200 -0.049 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 124 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440