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 2os5_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMVRVATNLP DKDVPANFEE RLTDLLAESM NKPRNRIAIE VLAGQRITHG DATA SEQUENCE ASRNPVAVIK VESIGALSAD DNIRHTQKIT QFCQDTLKLP KDKVIITYFD DATA SEQUENCE LQPIHVGFNG TTVAAATM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.268 177.300 -0.053 0.000 1.155 1 P CA 0.000 63.067 63.100 -0.054 0.000 0.800 1 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 2 M N 1.052 120.637 119.600 -0.025 0.000 2.142 2 M HA 0.529 5.010 4.480 0.000 0.000 0.299 2 M C -0.881 175.417 176.300 -0.004 0.000 0.960 2 M CA -0.465 54.822 55.300 -0.022 0.000 0.920 2 M CB 2.083 34.667 32.600 -0.026 0.000 1.541 2 M HN 0.003 nan 8.290 nan 0.000 0.429 3 V N 2.937 122.850 119.914 -0.002 0.000 2.495 3 V HA 0.658 4.779 4.120 0.000 0.000 0.298 3 V C -0.356 175.754 176.094 0.026 0.000 1.031 3 V CA -0.772 61.535 62.300 0.013 0.000 0.871 3 V CB 2.182 34.008 31.823 0.004 0.000 0.988 3 V HN 0.782 nan 8.190 nan 0.000 0.432 4 R N 3.179 123.697 120.500 0.030 0.000 2.480 4 R HA 0.728 5.068 4.340 0.000 0.000 0.306 4 R C -1.974 174.357 176.300 0.051 0.000 0.958 4 R CA -0.379 55.742 56.100 0.034 0.000 0.861 4 R CB 2.051 32.358 30.300 0.011 0.000 1.171 4 R HN 0.547 nan 8.270 nan 0.000 0.445 5 V N 3.669 123.628 119.914 0.074 0.000 2.378 5 V HA 0.561 4.681 4.120 0.000 0.000 0.288 5 V C -0.204 175.900 176.094 0.017 0.000 1.016 5 V CA -0.738 61.610 62.300 0.079 0.000 0.840 5 V CB 1.353 33.288 31.823 0.187 0.000 0.994 5 V HN 0.872 nan 8.190 nan 0.000 0.431 6 A N 3.551 126.371 122.820 0.000 0.000 2.330 6 A HA 0.889 5.210 4.320 0.000 0.000 0.327 6 A C -0.167 177.396 177.584 -0.035 0.000 1.155 6 A CA -0.487 51.537 52.037 -0.022 0.000 0.803 6 A CB 1.780 20.772 19.000 -0.013 0.000 1.208 6 A HN 0.721 nan 8.150 nan 0.000 0.477 7 T N 0.169 114.691 114.554 -0.054 0.000 2.900 7 T HA 0.415 4.765 4.350 0.000 0.000 0.303 7 T C 0.371 175.043 174.700 -0.047 0.000 1.142 7 T CA -0.318 61.748 62.100 -0.056 0.000 1.007 7 T CB 0.937 69.752 68.868 -0.089 0.000 1.156 7 T HN 0.733 nan 8.240 nan 0.000 0.490 8 N N 3.055 121.734 118.700 -0.034 0.000 2.336 8 N HA 0.131 4.871 4.740 0.000 0.000 0.189 8 N C 0.428 175.919 175.510 -0.032 0.000 1.113 8 N CA -0.040 52.995 53.050 -0.026 0.000 0.858 8 N CB -0.462 38.018 38.487 -0.011 0.000 0.970 8 N HN 0.502 nan 8.380 nan 0.000 0.471 9 L N 1.643 122.838 121.223 -0.046 0.000 2.456 9 L HA 0.216 4.557 4.340 0.000 0.000 0.272 9 L C -1.799 175.036 176.870 -0.057 0.000 1.189 9 L CA -1.603 53.206 54.840 -0.052 0.000 0.846 9 L CB 0.201 42.219 42.059 -0.068 0.000 1.111 9 L HN 0.005 nan 8.230 nan 0.000 0.475 10 P HA -0.028 nan 4.420 nan 0.000 0.269 10 P C -0.116 177.148 177.300 -0.060 0.000 1.215 10 P CA -0.188 62.884 63.100 -0.046 0.000 0.780 10 P CB 0.748 32.428 31.700 -0.034 0.000 0.898 11 D N 1.974 122.341 120.400 -0.056 0.000 2.190 11 D HA -0.221 4.419 4.640 0.000 0.000 0.200 11 D C 1.841 178.106 176.300 -0.058 0.000 0.992 11 D CA 1.755 55.716 54.000 -0.064 0.000 0.854 11 D CB -0.098 40.675 40.800 -0.046 0.000 0.936 11 D HN 0.476 nan 8.370 nan 0.000 0.462 12 K N -0.422 119.952 120.400 -0.043 0.000 2.280 12 K HA -0.133 4.187 4.320 0.000 0.000 0.202 12 K C 0.776 177.352 176.600 -0.040 0.000 1.047 12 K CA 1.382 57.648 56.287 -0.034 0.000 0.942 12 K CB 0.069 32.554 32.500 -0.024 0.000 0.739 12 K HN 0.063 nan 8.250 nan 0.000 0.457 13 D N 1.035 121.402 120.400 -0.055 0.000 2.349 13 D HA 0.034 4.674 4.640 0.000 0.000 0.215 13 D C -0.273 175.973 176.300 -0.091 0.000 1.016 13 D CA 0.315 54.278 54.000 -0.062 0.000 0.870 13 D CB 0.496 41.259 40.800 -0.061 0.000 0.917 13 D HN -0.013 nan 8.370 nan 0.000 0.524 14 V N 3.202 123.045 119.914 -0.119 0.000 2.318 14 V HA 0.237 4.357 4.120 0.000 0.000 0.271 14 V C -2.064 173.988 176.094 -0.071 0.000 1.030 14 V CA -1.676 60.511 62.300 -0.188 0.000 0.844 14 V CB 1.124 32.750 31.823 -0.328 0.000 1.015 14 V HN -0.100 nan 8.190 nan 0.000 0.460 15 P HA 0.117 nan 4.420 nan 0.000 0.267 15 P C 0.871 178.236 177.300 0.107 0.000 1.200 15 P CA -0.016 63.124 63.100 0.066 0.000 0.772 15 P CB 0.836 32.593 31.700 0.096 0.000 0.855 16 A N 3.042 125.909 122.820 0.078 0.000 1.978 16 A HA -0.214 4.106 4.320 0.000 0.000 0.220 16 A C 1.464 179.119 177.584 0.118 0.000 1.170 16 A CA 1.931 54.016 52.037 0.081 0.000 0.636 16 A CB -1.156 17.875 19.000 0.053 0.000 0.810 16 A HN 0.729 nan 8.150 nan 0.000 0.448 17 N N -1.332 117.448 118.700 0.134 0.000 2.314 17 N HA 0.039 4.779 4.740 0.000 0.000 0.200 17 N C 0.843 176.478 175.510 0.209 0.000 1.135 17 N CA 0.079 53.211 53.050 0.137 0.000 0.835 17 N CB -0.820 37.726 38.487 0.098 0.000 0.989 17 N HN 0.392 nan 8.380 nan 0.000 0.478 18 F N 1.668 121.687 119.950 0.115 0.000 2.069 18 F HA -0.138 4.389 4.527 0.000 0.000 0.298 18 F C 1.776 177.705 175.800 0.215 0.000 1.113 18 F CA 1.704 59.830 58.000 0.210 0.000 1.214 18 F CB 0.103 39.180 39.000 0.129 0.000 0.978 18 F HN 0.008 nan 8.300 nan 0.000 0.474 19 E N 0.178 120.562 120.200 0.307 0.000 2.077 19 E HA -0.239 4.111 4.350 0.000 0.000 0.193 19 E C 2.145 178.746 176.600 0.001 0.000 0.989 19 E CA 1.537 58.023 56.400 0.143 0.000 0.800 19 E CB -0.418 29.378 29.700 0.161 0.000 0.746 19 E HN 0.606 nan 8.360 nan 0.000 0.452 20 E N 0.790 121.006 120.200 0.027 0.000 2.077 20 E HA -0.208 4.142 4.350 0.000 0.000 0.193 20 E C 2.025 178.584 176.600 -0.068 0.000 0.989 20 E CA 0.963 57.355 56.400 -0.013 0.000 0.800 20 E CB 0.077 29.787 29.700 0.017 0.000 0.746 20 E HN 0.112 nan 8.360 nan 0.000 0.452 21 R N -0.048 120.420 120.500 -0.053 0.000 2.092 21 R HA -0.125 4.215 4.340 0.000 0.000 0.231 21 R C 2.477 178.506 176.300 -0.452 0.000 1.119 21 R CA 1.002 57.032 56.100 -0.117 0.000 0.970 21 R CB -0.298 30.077 30.300 0.124 0.000 0.864 21 R HN 0.203 nan 8.270 nan 0.000 0.440 22 L N 0.661 121.513 121.223 -0.620 0.000 2.141 22 L HA -0.100 4.240 4.340 0.000 0.000 0.209 22 L C 1.809 178.422 176.870 -0.428 0.000 1.094 22 L CA 1.880 56.226 54.840 -0.822 0.000 0.763 22 L CB -0.542 41.083 42.059 -0.723 0.000 0.908 22 L HN 0.076 nan 8.230 nan 0.000 0.437 23 T N -0.469 113.927 114.554 -0.263 0.000 2.708 23 T HA -0.162 4.188 4.350 0.000 0.000 0.266 23 T C 1.463 176.063 174.700 -0.167 0.000 1.037 23 T CA 1.619 63.618 62.100 -0.169 0.000 1.146 23 T CB -0.300 68.506 68.868 -0.104 0.000 0.865 23 T HN 0.372 nan 8.240 nan 0.000 0.435 24 D N 0.878 121.177 120.400 -0.169 0.000 2.117 24 D HA -0.036 4.604 4.640 0.000 0.000 0.197 24 D C 2.060 178.263 176.300 -0.160 0.000 0.987 24 D CA 0.564 54.483 54.000 -0.136 0.000 0.829 24 D CB -0.514 40.222 40.800 -0.107 0.000 0.961 24 D HN 0.167 nan 8.370 nan 0.000 0.460 25 L N 0.582 121.656 121.223 -0.249 0.000 2.042 25 L HA -0.120 4.221 4.340 0.000 0.000 0.210 25 L C 2.160 178.919 176.870 -0.184 0.000 1.076 25 L CA 1.451 56.144 54.840 -0.246 0.000 0.749 25 L CB -0.428 41.373 42.059 -0.431 0.000 0.893 25 L HN 0.015 nan 8.230 nan 0.000 0.432 26 L N -1.217 119.881 121.223 -0.210 0.000 2.179 26 L HA -0.052 4.288 4.340 0.000 0.000 0.208 26 L C 2.631 179.418 176.870 -0.139 0.000 1.096 26 L CA 0.794 55.527 54.840 -0.179 0.000 0.779 26 L CB -0.848 41.096 42.059 -0.191 0.000 0.922 26 L HN 0.335 nan 8.230 nan 0.000 0.443 27 A N 0.120 122.868 122.820 -0.120 0.000 1.908 27 A HA -0.257 4.063 4.320 0.000 0.000 0.218 27 A C 2.339 179.884 177.584 -0.065 0.000 1.181 27 A CA 2.007 53.992 52.037 -0.087 0.000 0.627 27 A CB -0.480 18.473 19.000 -0.078 0.000 0.818 27 A HN 0.449 nan 8.150 nan 0.000 0.445 28 E N -0.089 120.073 120.200 -0.063 0.000 2.046 28 E HA -0.142 4.208 4.350 0.000 0.000 0.190 28 E C 2.230 178.821 176.600 -0.014 0.000 0.982 28 E CA 1.533 57.911 56.400 -0.037 0.000 0.800 28 E CB -0.445 29.232 29.700 -0.039 0.000 0.756 28 E HN 0.446 nan 8.360 nan 0.000 0.449 29 S N -0.377 115.316 115.700 -0.012 0.000 2.383 29 S HA -0.028 4.442 4.470 0.000 0.000 0.227 29 S C 1.992 176.670 174.600 0.130 0.000 1.026 29 S CA 1.240 59.483 58.200 0.072 0.000 0.981 29 S CB -0.100 63.176 63.200 0.127 0.000 0.818 29 S HN 0.321 nan 8.310 nan 0.000 0.472 30 M N 0.669 120.268 119.600 -0.002 0.000 2.502 30 M HA 0.239 4.719 4.480 0.000 0.000 0.243 30 M C 0.379 176.684 176.300 0.008 0.000 1.130 30 M CA -0.026 55.271 55.300 -0.006 0.000 1.055 30 M CB 0.025 32.518 32.600 -0.178 0.000 1.457 30 M HN 0.143 nan 8.290 nan 0.000 0.488 31 N N 2.449 121.147 118.700 -0.003 0.000 2.727 31 N HA -0.130 4.610 4.740 0.000 0.000 0.251 31 N C -1.302 174.194 175.510 -0.023 0.000 1.040 31 N CA 0.778 53.822 53.050 -0.010 0.000 0.712 31 N CB -0.352 38.135 38.487 0.001 0.000 0.912 31 N HN 0.248 nan 8.380 nan 0.000 0.545 32 K N 0.209 120.585 120.400 -0.040 0.000 2.318 32 K HA 0.569 4.889 4.320 0.000 0.000 0.249 32 K C -2.419 174.150 176.600 -0.052 0.000 0.942 32 K CA -1.635 54.623 56.287 -0.050 0.000 0.808 32 K CB 1.397 33.857 32.500 -0.067 0.000 1.189 32 K HN -0.018 nan 8.250 nan 0.000 0.428 33 P HA 0.254 nan 4.420 nan 0.000 0.271 33 P C 0.410 177.675 177.300 -0.060 0.000 1.216 33 P CA -0.191 62.880 63.100 -0.048 0.000 0.776 33 P CB 0.694 32.368 31.700 -0.044 0.000 0.881 34 R N 2.353 122.822 120.500 -0.052 0.000 2.105 34 R HA -0.150 4.190 4.340 0.000 0.000 0.239 34 R C 1.803 178.069 176.300 -0.057 0.000 1.135 34 R CA 1.581 57.648 56.100 -0.056 0.000 0.967 34 R CB -0.505 29.767 30.300 -0.046 0.000 0.861 34 R HN 0.640 nan 8.270 nan 0.000 0.442 35 N N 0.581 119.252 118.700 -0.048 0.000 2.550 35 N HA -0.138 4.602 4.740 0.000 0.000 0.186 35 N C 0.786 176.238 175.510 -0.097 0.000 1.110 35 N CA 0.690 53.712 53.050 -0.046 0.000 0.912 35 N CB 0.128 38.606 38.487 -0.016 0.000 0.968 35 N HN 0.112 nan 8.380 nan 0.000 0.448 36 R N 0.363 120.789 120.500 -0.123 0.000 2.393 36 R HA 0.368 4.708 4.340 0.000 0.000 0.244 36 R C -0.012 176.186 176.300 -0.171 0.000 0.920 36 R CA -0.146 55.835 56.100 -0.198 0.000 1.076 36 R CB 0.498 30.697 30.300 -0.169 0.000 1.119 36 R HN 0.287 nan 8.270 nan 0.000 0.524 37 I N 1.092 121.590 120.570 -0.121 0.000 2.362 37 I HA 0.336 4.506 4.170 0.000 0.000 0.289 37 I C -0.182 175.891 176.117 -0.074 0.000 0.994 37 I CA -0.800 60.442 61.300 -0.097 0.000 1.158 37 I CB 1.896 39.842 38.000 -0.090 0.000 1.315 37 I HN -0.125 nan 8.210 nan 0.000 0.451 38 A N 8.023 130.806 122.820 -0.062 0.000 2.330 38 A HA 0.829 5.150 4.320 0.000 0.000 0.327 38 A C -0.692 176.884 177.584 -0.014 0.000 1.155 38 A CA -0.481 51.538 52.037 -0.030 0.000 0.803 38 A CB 0.882 19.867 19.000 -0.024 0.000 1.208 38 A HN 0.542 nan 8.150 nan 0.000 0.477 39 I N 1.983 122.558 120.570 0.008 0.000 2.418 39 I HA 0.342 4.512 4.170 0.000 0.000 0.287 39 I C -0.209 175.942 176.117 0.058 0.000 1.008 39 I CA -0.221 61.102 61.300 0.037 0.000 1.104 39 I CB 1.370 39.403 38.000 0.054 0.000 1.264 39 I HN 0.735 nan 8.210 nan 0.000 0.438 40 E N 4.820 125.055 120.200 0.058 0.000 2.191 40 E HA 0.614 4.964 4.350 0.000 0.000 0.278 40 E C -1.075 175.567 176.600 0.070 0.000 0.972 40 E CA -0.713 55.718 56.400 0.051 0.000 0.804 40 E CB 3.034 32.750 29.700 0.027 0.000 1.110 40 E HN 0.253 nan 8.360 nan 0.000 0.394 41 V N 4.180 124.126 119.914 0.052 0.000 2.531 41 V HA 0.307 4.428 4.120 0.000 0.000 0.301 41 V C -1.037 175.045 176.094 -0.020 0.000 1.034 41 V CA -0.761 61.549 62.300 0.016 0.000 0.865 41 V CB 1.309 33.129 31.823 -0.006 0.000 0.995 41 V HN 0.476 nan 8.190 nan 0.000 0.424 42 L N 5.163 126.365 121.223 -0.035 0.000 2.388 42 L HA 0.820 5.161 4.340 0.000 0.000 0.267 42 L C 0.295 177.130 176.870 -0.057 0.000 0.995 42 L CA 0.113 54.932 54.840 -0.036 0.000 0.864 42 L CB 1.481 43.527 42.059 -0.021 0.000 1.216 42 L HN 0.727 nan 8.230 nan 0.000 0.430 43 A N 1.478 124.258 122.820 -0.067 0.000 2.282 43 A HA 0.809 5.129 4.320 0.000 0.000 0.324 43 A C 1.065 178.618 177.584 -0.051 0.000 1.119 43 A CA -0.037 51.954 52.037 -0.077 0.000 0.880 43 A CB 0.794 19.732 19.000 -0.103 0.000 1.294 43 A HN 1.144 nan 8.150 nan 0.000 0.493 44 G N -0.795 107.976 108.800 -0.048 0.000 2.198 44 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 44 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 44 G C 0.218 175.103 174.900 -0.026 0.000 1.025 44 G CA 0.814 45.894 45.100 -0.034 0.000 0.769 44 G HN 0.989 nan 8.290 nan 0.000 0.507 45 Q N -0.552 119.232 119.800 -0.026 0.000 2.230 45 Q HA 0.501 4.841 4.340 0.000 0.000 0.248 45 Q C 0.625 176.618 176.000 -0.012 0.000 0.915 45 Q CA -0.967 54.825 55.803 -0.018 0.000 0.900 45 Q CB 0.627 29.353 28.738 -0.019 0.000 1.229 45 Q HN 0.434 nan 8.270 nan 0.000 0.439 46 R N 3.209 123.704 120.500 -0.008 0.000 2.399 46 R HA 0.206 4.546 4.340 0.000 0.000 0.324 46 R C -0.618 175.683 176.300 0.002 0.000 1.030 46 R CA 0.583 56.682 56.100 -0.002 0.000 0.984 46 R CB -0.115 30.184 30.300 -0.000 0.000 0.961 46 R HN 0.460 nan 8.270 nan 0.000 0.433 47 I N 1.825 122.398 120.570 0.006 0.000 2.569 47 I HA 0.256 4.426 4.170 0.000 0.000 0.290 47 I C 0.086 176.220 176.117 0.029 0.000 1.088 47 I CA -0.826 60.482 61.300 0.014 0.000 1.047 47 I CB 2.433 40.437 38.000 0.007 0.000 1.237 47 I HN 0.547 nan 8.210 nan 0.000 0.421 48 T N 0.550 115.130 114.554 0.043 0.000 2.932 48 T HA 0.508 4.858 4.350 0.000 0.000 0.289 48 T C -0.919 173.857 174.700 0.128 0.000 1.039 48 T CA -0.692 61.446 62.100 0.064 0.000 1.024 48 T CB 2.167 71.059 68.868 0.039 0.000 1.090 48 T HN 0.712 nan 8.240 nan 0.000 0.496 49 H N -0.438 118.632 119.070 0.001 0.000 3.018 49 H HA 0.437 4.993 4.556 0.000 0.000 0.334 49 H C 0.899 176.228 175.328 0.002 0.000 0.983 49 H CA -0.176 55.874 56.048 0.002 0.000 1.363 49 H CB 0.813 30.577 29.762 0.003 0.000 1.668 49 H HN 1.284 nan 8.280 nan 0.000 0.513 50 G N 3.311 111.993 108.800 -0.196 0.000 2.225 50 G HA2 -0.223 3.738 3.960 0.000 0.000 0.267 50 G HA3 -0.223 3.738 3.960 0.000 0.000 0.267 50 G C 0.959 175.808 174.900 -0.086 0.000 1.024 50 G CA 0.894 45.879 45.100 -0.191 0.000 0.784 50 G HN 1.766 nan 8.290 nan 0.000 0.507 51 A N -2.577 120.224 122.820 -0.033 0.000 3.396 51 A HA -0.067 4.253 4.320 0.000 0.000 0.267 51 A C 1.371 178.950 177.584 -0.008 0.000 1.139 51 A CA 2.024 54.054 52.037 -0.011 0.000 1.115 51 A CB -1.874 17.116 19.000 -0.016 0.000 1.133 51 A HN 2.423 nan 8.150 nan 0.000 0.920 52 S N -0.907 114.785 115.700 -0.012 0.000 2.525 52 S HA 0.591 5.062 4.470 0.000 0.000 0.278 52 S C 0.934 175.548 174.600 0.023 0.000 1.234 52 S CA -0.353 57.846 58.200 -0.001 0.000 1.058 52 S CB 0.656 63.848 63.200 -0.014 0.000 0.983 52 S HN 0.416 nan 8.310 nan 0.000 0.495 53 R N 2.663 123.173 120.500 0.016 0.000 2.335 53 R HA 0.137 4.477 4.340 0.000 0.000 0.223 53 R C -0.126 176.186 176.300 0.019 0.000 0.940 53 R CA -0.255 55.856 56.100 0.019 0.000 1.086 53 R CB -0.291 30.015 30.300 0.009 0.000 1.073 53 R HN 0.536 nan 8.270 nan 0.000 0.504 54 N N 2.266 120.980 118.700 0.024 0.000 2.345 54 N HA 0.003 4.743 4.740 0.000 0.000 0.243 54 N C -2.470 173.057 175.510 0.029 0.000 1.246 54 N CA -1.081 51.984 53.050 0.024 0.000 0.863 54 N CB 0.000 38.505 38.487 0.030 0.000 1.096 54 N HN -0.112 nan 8.380 nan 0.000 0.446 55 P HA -0.035 nan 4.420 nan 0.000 0.261 55 P C -0.460 176.850 177.300 0.016 0.000 1.173 55 P CA 0.417 63.521 63.100 0.007 0.000 0.760 55 P CB 0.572 32.271 31.700 -0.002 0.000 0.783 56 V N 2.432 122.348 119.914 0.003 0.000 3.204 56 V HA 0.773 4.893 4.120 0.000 0.000 0.298 56 V C -1.613 174.465 176.094 -0.026 0.000 1.328 56 V CA -0.781 61.514 62.300 -0.009 0.000 1.035 56 V CB 2.377 34.199 31.823 -0.002 0.000 1.095 56 V HN 0.574 nan 8.190 nan 0.000 0.442 57 A N 3.984 126.784 122.820 -0.035 0.000 2.371 57 A HA 0.882 5.202 4.320 0.000 0.000 0.311 57 A C -1.434 176.126 177.584 -0.041 0.000 1.068 57 A CA -0.522 51.501 52.037 -0.024 0.000 0.744 57 A CB 1.935 20.942 19.000 0.012 0.000 1.239 57 A HN 1.071 nan 8.150 nan 0.000 0.435 58 V N 3.861 123.756 119.914 -0.032 0.000 2.378 58 V HA 0.476 4.596 4.120 0.000 0.000 0.288 58 V C -0.463 175.623 176.094 -0.014 0.000 1.016 58 V CA -0.096 62.181 62.300 -0.038 0.000 0.840 58 V CB 1.034 32.837 31.823 -0.034 0.000 0.994 58 V HN 0.753 nan 8.190 nan 0.000 0.431 59 I N 5.281 125.837 120.570 -0.025 0.000 2.608 59 I HA 0.593 4.763 4.170 0.000 0.000 0.295 59 I C -0.575 175.520 176.117 -0.037 0.000 1.049 59 I CA -0.898 60.394 61.300 -0.014 0.000 1.063 59 I CB 2.344 40.339 38.000 -0.009 0.000 1.248 59 I HN 0.352 nan 8.210 nan 0.000 0.424 60 K N 5.168 125.573 120.400 0.008 0.000 2.270 60 K HA 0.673 4.993 4.320 0.000 0.000 0.255 60 K C -1.148 175.480 176.600 0.046 0.000 0.936 60 K CA -0.773 55.561 56.287 0.079 0.000 0.809 60 K CB 2.673 35.260 32.500 0.145 0.000 1.131 60 K HN 0.275 nan 8.250 nan 0.000 0.427 61 V N 2.737 122.687 119.914 0.059 0.000 2.443 61 V HA 0.280 4.400 4.120 0.000 0.000 0.293 61 V C -0.384 175.857 176.094 0.244 0.000 1.021 61 V CA -0.826 61.528 62.300 0.089 0.000 0.848 61 V CB 1.616 33.472 31.823 0.055 0.000 0.998 61 V HN 0.642 nan 8.190 nan 0.000 0.424 62 E N 2.397 122.702 120.200 0.175 0.000 2.191 62 E HA 0.780 5.130 4.350 0.000 0.000 0.274 62 E C -0.602 176.063 176.600 0.108 0.000 0.948 62 E CA -0.427 56.080 56.400 0.180 0.000 0.802 62 E CB 2.235 31.975 29.700 0.067 0.000 1.137 62 E HN 0.590 nan 8.360 nan 0.000 0.397 63 S N 1.989 117.758 115.700 0.114 0.000 2.543 63 S HA 0.338 4.808 4.470 0.000 0.000 0.274 63 S C -1.339 173.299 174.600 0.063 0.000 1.149 63 S CA -0.719 57.517 58.200 0.059 0.000 0.866 63 S CB 0.663 63.891 63.200 0.047 0.000 1.111 63 S HN 0.461 nan 8.310 nan 0.000 0.457 64 I N 4.432 125.023 120.570 0.035 0.000 2.347 64 I HA 0.480 4.650 4.170 0.000 0.000 0.294 64 I C 1.250 177.385 176.117 0.029 0.000 1.090 64 I CA 0.908 62.230 61.300 0.037 0.000 1.314 64 I CB -0.220 37.794 38.000 0.022 0.000 1.423 64 I HN 1.050 nan 8.210 nan 0.000 0.503 65 G N 4.771 113.594 108.800 0.039 0.000 2.752 65 G HA2 0.015 3.975 3.960 0.000 0.000 0.234 65 G HA3 0.015 3.975 3.960 0.000 0.000 0.234 65 G C 0.531 175.453 174.900 0.037 0.000 1.367 65 G CA -0.240 44.879 45.100 0.031 0.000 0.879 65 G HN 1.809 nan 8.290 nan 0.000 0.563 66 A N -2.538 120.304 122.820 0.036 0.000 2.899 66 A HA -0.119 4.201 4.320 0.000 0.000 0.257 66 A C 0.969 178.629 177.584 0.127 0.000 1.335 66 A CA 2.235 54.312 52.037 0.067 0.000 0.924 66 A CB -1.876 17.155 19.000 0.051 0.000 1.105 66 A HN 1.865 nan 8.150 nan 0.000 0.765 67 L N 0.961 122.216 121.223 0.053 0.000 3.186 67 L HA 0.243 4.584 4.340 0.000 0.000 0.292 67 L C 1.030 177.858 176.870 -0.071 0.000 1.303 67 L CA 0.283 55.124 54.840 0.001 0.000 0.940 67 L CB 0.644 42.725 42.059 0.036 0.000 1.358 67 L HN 0.627 nan 8.230 nan 0.000 0.581 68 S N -0.466 115.187 115.700 -0.077 0.000 2.589 68 S HA 0.347 4.817 4.470 0.000 0.000 0.265 68 S C 1.586 176.099 174.600 -0.145 0.000 1.342 68 S CA 0.128 58.274 58.200 -0.090 0.000 1.005 68 S CB 1.754 64.910 63.200 -0.075 0.000 0.909 68 S HN 0.294 nan 8.310 nan 0.000 0.555 69 A N 1.274 124.027 122.820 -0.113 0.000 1.917 69 A HA -0.162 4.158 4.320 0.000 0.000 0.219 69 A C 1.857 179.352 177.584 -0.149 0.000 1.182 69 A CA 2.010 53.975 52.037 -0.120 0.000 0.633 69 A CB -1.212 17.741 19.000 -0.077 0.000 0.819 69 A HN 0.909 nan 8.150 nan 0.000 0.448 70 D N 0.038 120.357 120.400 -0.134 0.000 2.117 70 D HA -0.114 4.527 4.640 0.000 0.000 0.198 70 D C 1.397 177.561 176.300 -0.226 0.000 0.982 70 D CA 1.374 55.288 54.000 -0.143 0.000 0.828 70 D CB -0.486 40.252 40.800 -0.104 0.000 0.967 70 D HN 0.394 nan 8.370 nan 0.000 0.464 71 D N 0.753 120.987 120.400 -0.276 0.000 2.123 71 D HA -0.119 4.521 4.640 0.000 0.000 0.196 71 D C 1.629 177.422 176.300 -0.844 0.000 0.992 71 D CA 0.761 54.467 54.000 -0.489 0.000 0.833 71 D CB -0.327 40.268 40.800 -0.342 0.000 0.954 71 D HN 0.146 nan 8.370 nan 0.000 0.455 72 N N 0.390 118.733 118.700 -0.595 0.000 2.331 72 N HA -0.014 4.726 4.740 0.000 0.000 0.180 72 N C 2.033 177.330 175.510 -0.355 0.000 1.019 72 N CA 0.129 52.791 53.050 -0.647 0.000 0.881 72 N CB -0.040 38.031 38.487 -0.694 0.000 0.972 72 N HN 0.306 nan 8.380 nan 0.000 0.435 73 I N 0.908 121.326 120.570 -0.253 0.000 2.179 73 I HA -0.254 3.916 4.170 0.000 0.000 0.242 73 I C 2.654 178.698 176.117 -0.121 0.000 1.088 73 I CA 1.002 62.223 61.300 -0.132 0.000 1.357 73 I CB -0.141 37.796 38.000 -0.104 0.000 1.051 73 I HN 0.113 nan 8.210 nan 0.000 0.409 74 R N 0.261 120.637 120.500 -0.206 0.000 2.073 74 R HA -0.195 4.145 4.340 0.000 0.000 0.234 74 R C 2.532 178.806 176.300 -0.042 0.000 1.134 74 R CA 1.647 57.663 56.100 -0.140 0.000 0.952 74 R CB -0.292 29.902 30.300 -0.177 0.000 0.850 74 R HN 0.389 nan 8.270 nan 0.000 0.433 75 H N -0.108 118.941 119.070 -0.035 0.000 2.352 75 H HA -0.063 4.493 4.556 0.000 0.000 0.299 75 H C 2.095 177.488 175.328 0.108 0.000 1.097 75 H CA 1.970 58.035 56.048 0.030 0.000 1.311 75 H CB -0.775 29.015 29.762 0.047 0.000 1.377 75 H HN 0.278 nan 8.280 nan 0.000 0.504 76 T N 1.406 116.095 114.554 0.225 0.000 2.708 76 T HA -0.151 4.199 4.350 0.000 0.000 0.266 76 T C 2.097 176.874 174.700 0.127 0.000 1.037 76 T CA 1.331 63.557 62.100 0.210 0.000 1.146 76 T CB -0.161 68.817 68.868 0.183 0.000 0.865 76 T HN 0.421 nan 8.240 nan 0.000 0.435 77 Q N 0.738 120.586 119.800 0.081 0.000 2.077 77 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 77 Q C 2.453 178.501 176.000 0.080 0.000 0.989 77 Q CA 1.494 57.334 55.803 0.063 0.000 0.853 77 Q CB -0.149 28.608 28.738 0.033 0.000 0.907 77 Q HN 0.479 nan 8.270 nan 0.000 0.418 78 K N 0.224 120.677 120.400 0.087 0.000 2.025 78 K HA -0.082 4.238 4.320 0.000 0.000 0.207 78 K C 2.063 178.732 176.600 0.115 0.000 1.049 78 K CA 1.063 57.402 56.287 0.085 0.000 0.933 78 K CB -0.071 32.467 32.500 0.063 0.000 0.714 78 K HN 0.174 nan 8.250 nan 0.000 0.438 79 I N 0.943 121.587 120.570 0.123 0.000 2.252 79 I HA -0.253 3.917 4.170 0.000 0.000 0.245 79 I C 2.137 178.370 176.117 0.194 0.000 1.102 79 I CA 1.226 62.615 61.300 0.149 0.000 1.385 79 I CB -0.423 37.656 38.000 0.133 0.000 1.064 79 I HN 0.180 nan 8.210 nan 0.000 0.414 80 T N -0.328 114.313 114.554 0.145 0.000 2.708 80 T HA -0.253 4.097 4.350 0.000 0.000 0.266 80 T C 1.832 176.601 174.700 0.115 0.000 1.037 80 T CA 1.442 63.612 62.100 0.117 0.000 1.146 80 T CB -0.250 68.670 68.868 0.087 0.000 0.865 80 T HN 0.232 nan 8.240 nan 0.000 0.435 81 Q N 0.369 120.240 119.800 0.117 0.000 2.124 81 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 81 Q C 1.835 177.913 176.000 0.130 0.000 0.977 81 Q CA 1.377 57.241 55.803 0.103 0.000 0.850 81 Q CB -0.670 28.123 28.738 0.092 0.000 0.901 81 Q HN 0.547 nan 8.270 nan 0.000 0.429 82 F N -0.539 119.421 119.950 0.018 0.000 2.134 82 F HA -0.219 4.308 4.527 0.000 0.000 0.299 82 F C 1.957 177.789 175.800 0.053 0.000 1.097 82 F CA 1.401 59.402 58.000 0.003 0.000 1.264 82 F CB -0.565 38.403 39.000 -0.053 0.000 1.001 82 F HN 0.176 nan 8.300 nan 0.000 0.479 83 C N 0.331 119.691 119.300 0.100 0.000 2.435 83 C HA -0.147 4.313 4.460 0.000 0.000 0.279 83 C C 2.681 177.665 174.990 -0.009 0.000 1.321 83 C CA 1.032 60.084 59.018 0.056 0.000 1.752 83 C CB -1.230 26.596 27.740 0.143 0.000 1.959 83 C HN 0.548 nan 8.230 nan 0.000 0.500 84 Q N 0.625 120.429 119.800 0.006 0.000 2.079 84 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 84 Q C 1.643 177.621 176.000 -0.036 0.000 0.974 84 Q CA 1.470 57.271 55.803 -0.004 0.000 0.840 84 Q CB -0.191 28.556 28.738 0.016 0.000 0.898 84 Q HN 0.640 nan 8.270 nan 0.000 0.430 85 D N -0.232 120.129 120.400 -0.065 0.000 2.123 85 D HA -0.114 4.526 4.640 0.000 0.000 0.200 85 D C 2.125 178.348 176.300 -0.129 0.000 0.976 85 D CA 2.002 55.952 54.000 -0.084 0.000 0.831 85 D CB -0.260 40.496 40.800 -0.074 0.000 0.974 85 D HN 0.378 nan 8.370 nan 0.000 0.469 86 T N -1.725 112.688 114.554 -0.235 0.000 2.976 86 T HA 0.083 4.433 4.350 0.000 0.000 0.257 86 T C 1.980 176.623 174.700 -0.095 0.000 1.051 86 T CA 0.317 62.294 62.100 -0.206 0.000 1.141 86 T CB -0.243 68.398 68.868 -0.377 0.000 0.881 86 T HN 0.081 nan 8.240 nan 0.000 0.461 87 L N -0.249 120.928 121.223 -0.077 0.000 2.664 87 L HA 0.390 4.730 4.340 0.000 0.000 0.233 87 L C 0.406 177.251 176.870 -0.041 0.000 1.113 87 L CA -0.333 54.473 54.840 -0.057 0.000 0.896 87 L CB 0.006 42.035 42.059 -0.049 0.000 1.163 87 L HN 0.055 nan 8.230 nan 0.000 0.497 88 K N 0.454 120.832 120.400 -0.037 0.000 3.160 88 K HA -0.157 4.163 4.320 0.000 0.000 0.280 88 K C -0.157 176.436 176.600 -0.011 0.000 1.154 88 K CA 0.691 56.965 56.287 -0.022 0.000 0.822 88 K CB -2.381 30.107 32.500 -0.021 0.000 1.239 88 K HN 0.330 nan 8.250 nan 0.000 0.489 89 L N 1.427 122.646 121.223 -0.007 0.000 2.397 89 L HA 0.202 4.542 4.340 0.000 0.000 0.271 89 L C -1.567 175.311 176.870 0.013 0.000 1.148 89 L CA -1.890 52.953 54.840 0.005 0.000 0.825 89 L CB 0.167 42.232 42.059 0.009 0.000 1.117 89 L HN -0.163 nan 8.230 nan 0.000 0.456 90 P HA -0.001 nan 4.420 nan 0.000 0.269 90 P C 0.221 177.539 177.300 0.030 0.000 1.215 90 P CA -0.297 62.818 63.100 0.024 0.000 0.780 90 P CB 0.597 32.315 31.700 0.030 0.000 0.898 91 K N 2.044 122.463 120.400 0.031 0.000 2.113 91 K HA -0.214 4.106 4.320 0.000 0.000 0.208 91 K C 0.751 177.374 176.600 0.038 0.000 1.047 91 K CA 2.017 58.325 56.287 0.035 0.000 0.928 91 K CB -0.306 32.215 32.500 0.033 0.000 0.716 91 K HN 0.545 nan 8.250 nan 0.000 0.446 92 D N -0.215 120.212 120.400 0.045 0.000 2.325 92 D HA -0.037 4.603 4.640 0.000 0.000 0.234 92 D C 0.070 176.415 176.300 0.075 0.000 1.122 92 D CA 0.204 54.241 54.000 0.063 0.000 0.850 92 D CB 0.360 41.205 40.800 0.075 0.000 0.921 92 D HN -0.028 nan 8.370 nan 0.000 0.513 93 K N 0.359 120.781 120.400 0.037 0.000 2.646 93 K HA 0.248 4.568 4.320 0.000 0.000 0.206 93 K C -0.699 175.879 176.600 -0.037 0.000 1.069 93 K CA -0.438 55.853 56.287 0.007 0.000 1.067 93 K CB 1.894 34.418 32.500 0.041 0.000 0.807 93 K HN 0.022 nan 8.250 nan 0.000 0.482 94 V N 2.219 122.112 119.914 -0.035 0.000 2.409 94 V HA 0.474 4.595 4.120 0.000 0.000 0.290 94 V C -0.281 175.782 176.094 -0.052 0.000 1.017 94 V CA -0.753 61.533 62.300 -0.024 0.000 0.841 94 V CB 1.723 33.563 31.823 0.028 0.000 1.003 94 V HN 0.102 nan 8.190 nan 0.000 0.426 95 I N 6.181 126.698 120.570 -0.088 0.000 2.378 95 I HA 0.571 4.741 4.170 0.000 0.000 0.291 95 I C -0.619 175.444 176.117 -0.090 0.000 0.992 95 I CA -0.337 60.901 61.300 -0.103 0.000 1.154 95 I CB 1.759 39.660 38.000 -0.166 0.000 1.315 95 I HN 0.436 nan 8.210 nan 0.000 0.448 96 I N 4.937 125.440 120.570 -0.111 0.000 2.545 96 I HA 0.430 4.600 4.170 0.000 0.000 0.292 96 I C -0.526 175.401 176.117 -0.316 0.000 1.040 96 I CA -0.436 60.725 61.300 -0.231 0.000 1.068 96 I CB 2.340 40.157 38.000 -0.305 0.000 1.251 96 I HN 0.423 nan 8.210 nan 0.000 0.424 97 T N 4.311 118.646 114.554 -0.365 0.000 2.807 97 T HA 0.545 4.895 4.350 0.000 0.000 0.279 97 T C -0.982 173.375 174.700 -0.573 0.000 0.993 97 T CA -0.504 61.352 62.100 -0.407 0.000 0.970 97 T CB 0.770 69.463 68.868 -0.292 0.000 0.950 97 T HN 0.165 nan 8.240 nan 0.000 0.441 98 Y N 1.584 121.693 120.300 -0.319 0.000 2.360 98 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 98 Y C -0.427 175.220 175.900 -0.422 0.000 1.039 98 Y CA -1.337 56.646 58.100 -0.195 0.000 1.109 98 Y CB 1.082 39.501 38.460 -0.068 0.000 1.201 98 Y HN 0.560 nan 8.280 nan 0.000 0.458 99 F N 1.901 121.945 119.950 0.157 0.000 2.496 99 F HA 0.231 4.758 4.527 0.000 0.000 0.341 99 F C -0.329 175.526 175.800 0.092 0.000 1.134 99 F CA -1.125 56.931 58.000 0.093 0.000 0.968 99 F CB 1.171 40.199 39.000 0.046 0.000 1.205 99 F HN 0.384 nan 8.300 nan 0.000 0.436 100 D N 4.804 125.330 120.400 0.209 0.000 2.316 100 D HA 0.377 5.017 4.640 0.000 0.000 0.245 100 D C -0.638 175.752 176.300 0.150 0.000 1.171 100 D CA 0.076 54.165 54.000 0.147 0.000 0.856 100 D CB 0.802 41.658 40.800 0.093 0.000 1.090 100 D HN 0.425 nan 8.370 nan 0.000 0.476 101 L N 2.773 124.077 121.223 0.135 0.000 2.334 101 L HA 0.370 4.710 4.340 0.000 0.000 0.275 101 L C 0.837 177.779 176.870 0.120 0.000 1.036 101 L CA -0.956 53.970 54.840 0.143 0.000 0.807 101 L CB 1.530 43.662 42.059 0.121 0.000 1.231 101 L HN 0.201 nan 8.230 nan 0.000 0.438 102 Q N 3.049 122.944 119.800 0.158 0.000 2.259 102 Q HA 0.188 4.528 4.340 0.000 0.000 0.246 102 Q C -1.542 174.465 176.000 0.011 0.000 0.920 102 Q CA -1.728 54.109 55.803 0.056 0.000 0.895 102 Q CB 1.399 30.126 28.738 -0.019 0.000 1.220 102 Q HN 0.363 nan 8.270 nan 0.000 0.439 103 P HA -0.137 nan 4.420 nan 0.000 0.226 103 P C 0.974 178.249 177.300 -0.041 0.000 1.153 103 P CA 1.147 64.240 63.100 -0.012 0.000 0.777 103 P CB -0.104 31.590 31.700 -0.010 0.000 0.794 104 I N -4.078 116.409 120.570 -0.140 0.000 3.291 104 I HA -0.000 4.170 4.170 0.000 0.000 0.279 104 I C 1.259 177.281 176.117 -0.158 0.000 1.294 104 I CA 0.878 62.068 61.300 -0.183 0.000 1.428 104 I CB -1.172 36.663 38.000 -0.276 0.000 1.070 104 I HN -0.076 nan 8.210 nan 0.000 0.478 105 H N 0.095 119.179 119.070 0.023 0.000 2.592 105 H HA 0.487 5.043 4.556 0.000 0.000 0.279 105 H C -0.611 174.730 175.328 0.021 0.000 1.089 105 H CA -0.473 55.588 56.048 0.020 0.000 1.150 105 H CB 0.838 30.612 29.762 0.020 0.000 1.575 105 H HN 0.149 nan 8.280 nan 0.000 0.547 106 V N 1.184 121.169 119.914 0.118 0.000 2.487 106 V HA 0.475 4.595 4.120 0.000 0.000 0.298 106 V C 0.433 176.585 176.094 0.098 0.000 1.028 106 V CA -0.960 61.396 62.300 0.094 0.000 0.860 106 V CB 1.728 33.594 31.823 0.072 0.000 0.991 106 V HN 0.384 nan 8.190 nan 0.000 0.427 107 G N 3.431 112.294 108.800 0.105 0.000 2.335 107 G HA2 0.682 4.643 3.960 0.000 0.000 0.316 107 G HA3 0.682 4.643 3.960 0.000 0.000 0.316 107 G C -1.487 173.533 174.900 0.200 0.000 1.129 107 G CA -0.267 44.900 45.100 0.111 0.000 0.899 107 G HN 0.498 nan 8.290 nan 0.000 0.448 108 F N 2.491 122.444 119.950 0.005 0.000 2.628 108 F HA 0.459 4.986 4.527 0.000 0.000 0.309 108 F C 0.193 175.993 175.800 0.001 0.000 1.108 108 F CA -1.034 56.968 58.000 0.002 0.000 0.971 108 F CB 2.089 41.090 39.000 0.002 0.000 1.279 108 F HN 0.537 nan 8.300 nan 0.000 0.441 109 N N 3.275 121.375 118.700 -1.000 0.000 2.747 109 N HA -0.156 4.585 4.740 0.000 0.000 0.249 109 N C 0.652 175.989 175.510 -0.288 0.000 1.107 109 N CA 2.151 54.776 53.050 -0.708 0.000 0.707 109 N CB -1.142 36.945 38.487 -0.667 0.000 1.054 109 N HN 1.823 nan 8.380 nan 0.000 0.555 110 G N -3.320 105.364 108.800 -0.194 0.000 2.175 110 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 110 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 110 G C 0.305 175.171 174.900 -0.056 0.000 0.982 110 G CA 1.105 46.144 45.100 -0.102 0.000 0.641 110 G HN 1.054 nan 8.290 nan 0.000 0.527 111 T N -0.679 113.850 114.554 -0.042 0.000 2.754 111 T HA 0.661 5.011 4.350 0.000 0.000 0.296 111 T C 0.564 175.278 174.700 0.024 0.000 1.205 111 T CA 1.049 63.145 62.100 -0.007 0.000 1.009 111 T CB 1.005 69.868 68.868 -0.009 0.000 1.368 111 T HN 1.096 nan 8.240 nan 0.000 0.509 112 T N 0.288 114.859 114.554 0.029 0.000 2.860 112 T HA 0.334 4.684 4.350 0.000 0.000 0.299 112 T C 1.619 176.353 174.700 0.057 0.000 1.045 112 T CA -0.363 61.764 62.100 0.044 0.000 1.071 112 T CB 0.610 69.492 68.868 0.024 0.000 0.985 112 T HN 0.328 nan 8.240 nan 0.000 0.537 113 V N 2.001 121.957 119.914 0.070 0.000 2.332 113 V HA -0.157 3.963 4.120 0.000 0.000 0.248 113 V C 3.047 179.163 176.094 0.036 0.000 1.055 113 V CA 2.313 64.655 62.300 0.069 0.000 1.038 113 V CB -1.628 30.230 31.823 0.059 0.000 0.651 113 V HN 1.098 nan 8.190 nan 0.000 0.450 114 A N 0.054 122.883 122.820 0.015 0.000 1.908 114 A HA -0.152 4.168 4.320 0.000 0.000 0.218 114 A C 2.363 179.950 177.584 0.005 0.000 1.181 114 A CA 2.073 54.110 52.037 -0.000 0.000 0.627 114 A CB -0.750 18.237 19.000 -0.022 0.000 0.818 114 A HN 0.609 nan 8.150 nan 0.000 0.445 115 A N -0.937 121.888 122.820 0.009 0.000 2.121 115 A HA 0.331 4.651 4.320 0.000 0.000 0.218 115 A C 2.060 179.651 177.584 0.011 0.000 1.154 115 A CA 1.592 53.633 52.037 0.007 0.000 0.679 115 A CB -0.504 18.499 19.000 0.006 0.000 0.795 115 A HN 1.059 nan 8.150 nan 0.000 0.458 116 A N -1.941 120.892 122.820 0.021 0.000 2.348 116 A HA 0.405 4.725 4.320 0.000 0.000 0.224 116 A C 1.154 178.753 177.584 0.024 0.000 1.227 116 A CA 0.965 53.017 52.037 0.026 0.000 0.885 116 A CB -0.112 18.915 19.000 0.045 0.000 0.933 116 A HN 0.360 nan 8.150 nan 0.000 0.506 117 T N -1.116 113.449 114.554 0.018 0.000 2.870 117 T HA 0.583 4.933 4.350 0.000 0.000 0.277 117 T C 0.524 175.229 174.700 0.008 0.000 1.000 117 T CA -0.656 61.453 62.100 0.015 0.000 0.982 117 T CB 0.433 69.309 68.868 0.014 0.000 1.249 117 T HN 0.255 nan 8.240 nan 0.000 0.589 118 M N 0.000 119.604 119.600 0.006 0.000 2.572 118 M HA 0.000 4.480 4.480 0.000 0.000 0.227 118 M CA 0.000 55.302 55.300 0.003 0.000 0.988 118 M CB 0.000 32.602 32.600 0.003 0.000 1.302 118 M HN 0.000 nan 8.290 nan 0.000 0.411