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 2mta_1_L DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.726 174.700 0.044 0.000 1.109 7 T CA 0.000 62.125 62.100 0.042 0.000 1.349 7 T CB 0.000 68.898 68.868 0.050 0.000 0.612 8 D N 2.142 122.568 120.400 0.043 0.000 2.348 8 D HA 0.337 4.975 4.640 -0.003 0.000 0.253 8 D C -0.886 175.446 176.300 0.053 0.000 1.161 8 D CA -1.976 52.049 54.000 0.041 0.000 0.876 8 D CB 1.036 41.857 40.800 0.036 0.000 1.160 8 D HN 0.138 nan 8.370 nan 0.000 0.459 9 P HA -0.108 nan 4.420 nan 0.000 0.219 9 P C 0.918 178.256 177.300 0.064 0.000 1.150 9 P CA 0.796 63.933 63.100 0.062 0.000 0.814 9 P CB 0.301 32.030 31.700 0.047 0.000 0.787 10 R N -0.132 120.398 120.500 0.049 0.000 2.280 10 R HA 0.173 4.511 4.340 -0.003 0.000 0.207 10 R C 1.426 177.758 176.300 0.053 0.000 1.043 10 R CA 0.278 56.404 56.100 0.044 0.000 1.006 10 R CB -0.445 29.875 30.300 0.032 0.000 0.885 10 R HN 0.199 nan 8.270 nan 0.000 0.467 11 A N 1.546 124.404 122.820 0.063 0.000 2.310 11 A HA 0.134 4.452 4.320 -0.003 0.000 0.260 11 A C 0.032 177.673 177.584 0.095 0.000 1.112 11 A CA -0.362 51.715 52.037 0.066 0.000 0.804 11 A CB 0.274 19.311 19.000 0.061 0.000 1.081 11 A HN 0.122 nan 8.150 nan 0.000 0.499 12 K N 0.253 120.711 120.400 0.097 0.000 2.219 12 K HA 0.050 4.368 4.320 -0.003 0.000 0.258 12 K C -0.174 176.556 176.600 0.216 0.000 1.008 12 K CA -0.388 55.983 56.287 0.141 0.000 0.928 12 K CB 0.388 32.952 32.500 0.107 0.000 0.983 12 K HN 0.748 nan 8.250 nan 0.000 0.484 13 W N 5.197 126.522 121.300 0.042 0.000 2.368 13 W HA 0.234 4.892 4.660 -0.003 0.000 0.316 13 W C -1.537 175.023 176.519 0.067 0.000 1.375 13 W CA -0.641 56.740 57.345 0.059 0.000 1.261 13 W CB 0.453 29.955 29.460 0.070 0.000 1.298 13 W HN 0.107 nan 8.180 nan 0.000 0.539 14 V N 9.878 129.679 119.914 -0.189 0.000 2.313 14 V HA 0.196 4.314 4.120 -0.003 0.000 0.278 14 V C -1.513 174.179 176.094 -0.670 0.000 1.017 14 V CA -1.778 60.346 62.300 -0.294 0.000 0.823 14 V CB 1.083 32.826 31.823 -0.134 0.000 1.010 14 V HN 0.450 nan 8.190 nan 0.000 0.443 15 P HA 0.317 nan 4.420 nan 0.000 0.272 15 P C -1.082 176.019 177.300 -0.332 0.000 1.223 15 P CA -0.300 62.339 63.100 -0.769 0.000 0.784 15 P CB 0.965 32.479 31.700 -0.310 0.000 0.923 16 Q N -0.050 119.628 119.800 -0.203 0.000 2.458 16 Q HA 0.575 4.913 4.340 -0.003 0.000 0.282 16 Q C -0.980 175.073 176.000 0.089 0.000 1.106 16 Q CA -0.529 55.243 55.803 -0.051 0.000 0.814 16 Q CB 0.850 29.575 28.738 -0.023 0.000 1.425 16 Q HN 0.187 nan 8.270 nan 0.000 0.437 17 D N -0.479 119.999 120.400 0.129 0.000 2.891 17 D HA 0.196 4.834 4.640 -0.003 0.000 0.332 17 D C -0.547 175.905 176.300 0.253 0.000 1.369 17 D CA 0.004 54.181 54.000 0.296 0.000 0.827 17 D CB -0.110 40.781 40.800 0.151 0.000 1.141 17 D HN 0.680 nan 8.370 nan 0.000 0.464 18 N N -1.100 117.720 118.700 0.200 0.000 2.317 18 N HA 0.102 4.840 4.740 -0.003 0.000 0.199 18 N C -0.466 175.083 175.510 0.064 0.000 1.145 18 N CA -0.216 52.898 53.050 0.106 0.000 0.882 18 N CB 0.586 39.107 38.487 0.056 0.000 1.113 18 N HN -0.036 nan 8.380 nan 0.000 0.486 19 D N 0.465 120.903 120.400 0.062 0.000 2.479 19 D HA 0.134 4.772 4.640 -0.003 0.000 0.246 19 D C 0.496 176.681 176.300 -0.191 0.000 1.336 19 D CA -0.722 53.250 54.000 -0.046 0.000 0.967 19 D CB 1.107 41.911 40.800 0.007 0.000 1.275 19 D HN 0.245 nan 8.370 nan 0.000 0.577 20 I N 0.456 120.758 120.570 -0.447 0.000 3.334 20 I HA 0.021 4.189 4.170 -0.003 0.000 0.282 20 I C 0.726 176.762 176.117 -0.134 0.000 1.313 20 I CA 0.671 61.553 61.300 -0.696 0.000 1.396 20 I CB 0.057 37.625 38.000 -0.720 0.000 1.054 20 I HN 0.250 nan 8.210 nan 0.000 0.495 21 Q N 1.429 121.205 119.800 -0.040 0.000 2.282 21 Q HA 0.425 4.763 4.340 -0.003 0.000 0.206 21 Q C 0.603 176.667 176.000 0.106 0.000 0.878 21 Q CA -0.084 55.745 55.803 0.042 0.000 0.944 21 Q CB 0.875 29.613 28.738 0.001 0.000 1.100 21 Q HN 0.656 nan 8.270 nan 0.000 0.509 22 A N -0.202 122.702 122.820 0.140 0.000 2.309 22 A HA 0.180 4.498 4.320 -0.003 0.000 0.298 22 A C 0.934 178.709 177.584 0.319 0.000 1.165 22 A CA -0.575 51.563 52.037 0.169 0.000 0.821 22 A CB 0.644 19.715 19.000 0.119 0.000 1.102 22 A HN 0.393 nan 8.150 nan 0.000 0.500 23 c N 0.925 119.692 118.600 0.278 0.000 2.410 23 c HA -0.112 4.456 4.570 -0.003 0.000 0.281 23 c C 1.667 176.051 174.090 0.490 0.000 1.318 23 c CA 1.405 57.955 56.329 0.368 0.000 1.776 23 c CB -1.159 41.505 42.510 0.257 0.000 1.942 23 c HN 0.922 nan 8.230 nan 0.000 0.508 24 D N -1.109 119.455 120.400 0.273 0.000 2.336 24 D HA -0.034 4.604 4.640 -0.003 0.000 0.228 24 D C 0.237 176.521 176.300 -0.028 0.000 1.120 24 D CA -0.399 53.587 54.000 -0.023 0.000 0.839 24 D CB -0.838 39.809 40.800 -0.254 0.000 0.932 24 D HN 0.544 nan 8.370 nan 0.000 0.509 25 Y N 2.385 122.697 120.300 0.021 0.000 2.465 25 Y HA 0.068 4.616 4.550 -0.004 0.000 0.331 25 Y C 1.741 177.589 175.900 -0.087 0.000 1.102 25 Y CA -1.284 56.734 58.100 -0.136 0.000 1.358 25 Y CB 0.486 38.741 38.460 -0.343 0.000 1.213 25 Y HN 0.182 nan 8.280 nan 0.000 0.525 26 W N 6.626 127.576 121.300 -0.583 0.000 2.276 26 W HA -0.305 4.354 4.660 -0.002 0.000 0.307 26 W C 0.502 176.860 176.519 -0.267 0.000 1.240 26 W CA 1.993 59.138 57.345 -0.335 0.000 1.249 26 W CB -0.351 28.856 29.460 -0.421 0.000 1.140 26 W HN 0.624 nan 8.180 nan 0.000 0.519 27 R N 0.126 119.721 120.500 -1.507 0.000 2.339 27 R HA -0.070 4.268 4.340 -0.003 0.000 0.199 27 R C 0.574 176.827 176.300 -0.079 0.000 1.018 27 R CA 0.683 56.222 56.100 -0.934 0.000 1.036 27 R CB -0.509 29.240 30.300 -0.918 0.000 0.899 27 R HN 0.293 nan 8.270 nan 0.000 0.473 28 H N -0.450 118.721 119.070 0.168 0.000 2.524 28 H HA 0.062 4.617 4.556 -0.003 0.000 0.299 28 H C 1.687 177.120 175.328 0.174 0.000 1.074 28 H CA -1.092 55.147 56.048 0.318 0.000 1.115 28 H CB -0.443 29.522 29.762 0.338 0.000 1.522 28 H HN 0.306 nan 8.280 nan 0.000 0.543 29 c N -1.725 116.998 118.600 0.204 0.000 2.437 29 c HA 0.136 4.704 4.570 -0.003 0.000 0.283 29 c C 1.453 175.343 174.090 -0.333 0.000 1.424 29 c CA 0.126 56.218 56.329 -0.394 0.000 1.782 29 c CB -0.437 41.931 42.510 -0.236 0.000 1.833 29 c HN 0.368 nan 8.230 nan 0.000 0.532 30 S N 0.081 115.665 115.700 -0.193 0.000 2.399 30 S HA 0.484 4.952 4.470 -0.003 0.000 0.198 30 S C -0.480 173.631 174.600 -0.816 0.000 1.294 30 S CA -0.425 57.545 58.200 -0.383 0.000 1.237 30 S CB -0.382 62.699 63.200 -0.199 0.000 1.286 30 S HN 0.577 nan 8.310 nan 0.000 0.404 31 I N 1.790 122.019 120.570 -0.567 0.000 2.385 31 I HA 0.478 4.646 4.170 -0.003 0.000 0.294 31 I C -0.952 174.998 176.117 -0.278 0.000 0.988 31 I CA -0.382 60.605 61.300 -0.522 0.000 1.265 31 I CB 1.157 39.084 38.000 -0.121 0.000 1.388 31 I HN 0.230 nan 8.210 nan 0.000 0.480 32 D N 4.677 124.945 120.400 -0.222 0.000 2.649 32 D HA 0.712 5.350 4.640 -0.003 0.000 0.249 32 D C 0.003 176.218 176.300 -0.142 0.000 1.112 32 D CA 0.627 54.527 54.000 -0.167 0.000 0.850 32 D CB 1.815 42.502 40.800 -0.188 0.000 1.399 32 D HN 0.858 nan 8.370 nan 0.000 0.503 33 G N 3.584 112.337 108.800 -0.078 0.000 2.436 33 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.205 33 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.205 33 G C -1.034 173.950 174.900 0.140 0.000 1.188 33 G CA -0.637 44.492 45.100 0.047 0.000 1.267 33 G HN 0.617 nan 8.290 nan 0.000 0.536 34 N N 0.102 118.918 118.700 0.192 0.000 2.287 34 N HA 0.450 5.188 4.740 -0.003 0.000 0.289 34 N C -0.723 174.759 175.510 -0.047 0.000 1.066 34 N CA -0.602 52.459 53.050 0.020 0.000 0.841 34 N CB 2.291 40.743 38.487 -0.058 0.000 1.599 34 N HN 0.490 nan 8.380 nan 0.000 0.476 35 I N 1.700 122.219 120.570 -0.084 0.000 2.578 35 I HA -0.038 4.130 4.170 -0.003 0.000 0.286 35 I C 1.735 177.797 176.117 -0.093 0.000 1.126 35 I CA -0.238 60.991 61.300 -0.119 0.000 1.380 35 I CB 0.208 38.134 38.000 -0.123 0.000 1.408 35 I HN 0.598 nan 8.210 nan 0.000 0.532 36 c N 4.256 122.806 118.600 -0.084 0.000 2.398 36 c HA -0.216 4.351 4.570 -0.003 0.000 0.282 36 c C 2.303 176.365 174.090 -0.047 0.000 1.275 36 c CA 1.533 57.818 56.329 -0.074 0.000 1.797 36 c CB -1.013 41.470 42.510 -0.046 0.000 1.991 36 c HN 0.893 nan 8.230 nan 0.000 0.505 37 D N -0.786 119.591 120.400 -0.039 0.000 2.219 37 D HA -0.094 4.544 4.640 -0.003 0.000 0.205 37 D C 1.689 177.972 176.300 -0.028 0.000 0.970 37 D CA 0.925 54.906 54.000 -0.033 0.000 0.851 37 D CB -0.165 40.613 40.800 -0.036 0.000 0.943 37 D HN 0.470 nan 8.370 nan 0.000 0.488 38 c N 0.174 118.755 118.600 -0.031 0.000 2.525 38 c HA 0.156 4.724 4.570 -0.003 0.000 0.279 38 c C 1.324 175.409 174.090 -0.009 0.000 1.437 38 c CA 0.746 57.063 56.329 -0.021 0.000 1.704 38 c CB -1.721 40.774 42.510 -0.024 0.000 1.672 38 c HN 0.433 nan 8.230 nan 0.000 0.582 39 S N -1.691 114.010 115.700 0.001 0.000 2.949 39 S HA 0.467 4.934 4.470 -0.003 0.000 0.246 39 S C 0.610 175.229 174.600 0.033 0.000 0.899 39 S CA 0.561 58.786 58.200 0.041 0.000 1.091 39 S CB -0.082 63.181 63.200 0.105 0.000 1.199 39 S HN 0.922 nan 8.310 nan 0.000 0.507 40 G N -0.351 108.450 108.800 0.001 0.000 2.163 40 G HA2 0.021 3.979 3.960 -0.003 0.000 0.213 40 G HA3 0.021 3.979 3.960 -0.003 0.000 0.213 40 G C 0.504 175.387 174.900 -0.028 0.000 0.991 40 G CA -0.131 44.959 45.100 -0.016 0.000 0.653 40 G HN 1.255 nan 8.290 nan 0.000 0.518 41 G N -0.418 108.367 108.800 -0.025 0.000 2.795 41 G HA2 0.886 4.844 3.960 -0.003 0.000 0.267 41 G HA3 0.886 4.844 3.960 -0.003 0.000 0.267 41 G C 0.482 175.364 174.900 -0.030 0.000 1.362 41 G CA 0.803 45.884 45.100 -0.032 0.000 1.048 41 G HN 1.424 nan 8.290 nan 0.000 0.547 42 S N -1.697 113.985 115.700 -0.030 0.000 2.694 42 S HA 0.403 4.871 4.470 -0.003 0.000 0.286 42 S C 1.510 176.092 174.600 -0.028 0.000 1.080 42 S CA -0.715 57.465 58.200 -0.032 0.000 0.953 42 S CB 0.505 63.686 63.200 -0.031 0.000 1.313 42 S HN 0.312 nan 8.310 nan 0.000 0.555 43 L N 1.115 122.318 121.223 -0.032 0.000 2.083 43 L HA -0.035 4.303 4.340 -0.003 0.000 0.209 43 L C 2.191 179.054 176.870 -0.012 0.000 1.083 43 L CA 1.865 56.697 54.840 -0.014 0.000 0.752 43 L CB -0.516 41.528 42.059 -0.026 0.000 0.899 43 L HN 1.025 nan 8.230 nan 0.000 0.433 44 T N -4.970 109.570 114.554 -0.023 0.000 3.145 44 T HA 0.244 4.592 4.350 -0.003 0.000 0.281 44 T C 0.122 174.808 174.700 -0.022 0.000 1.003 44 T CA -0.512 61.572 62.100 -0.026 0.000 0.901 44 T CB -0.115 68.734 68.868 -0.032 0.000 1.112 44 T HN 0.177 nan 8.240 nan 0.000 0.535 45 N N -0.312 118.375 118.700 -0.022 0.000 2.242 45 N HA 0.561 5.299 4.740 -0.003 0.000 0.292 45 N C -1.188 174.305 175.510 -0.028 0.000 1.125 45 N CA -0.841 52.195 53.050 -0.023 0.000 0.783 45 N CB 1.635 40.107 38.487 -0.025 0.000 1.558 45 N HN 0.116 nan 8.380 nan 0.000 0.472 46 c N 1.674 120.254 118.600 -0.033 0.000 2.657 46 c HA 0.323 4.891 4.570 -0.003 0.000 0.404 46 c C -1.735 172.311 174.090 -0.073 0.000 1.291 46 c CA -0.650 55.650 56.329 -0.049 0.000 2.218 46 c CB -0.354 42.122 42.510 -0.057 0.000 2.687 46 c HN 0.575 nan 8.230 nan 0.000 0.634 47 P HA 0.179 nan 4.420 nan 0.000 0.270 47 P C -2.498 174.689 177.300 -0.188 0.000 1.223 47 P CA -0.672 62.346 63.100 -0.137 0.000 0.785 47 P CB -0.315 31.283 31.700 -0.170 0.000 0.923 48 P HA -0.040 nan 4.420 nan 0.000 0.261 48 P C 1.069 178.255 177.300 -0.189 0.000 1.173 48 P CA 1.655 64.681 63.100 -0.124 0.000 0.760 48 P CB -0.146 31.512 31.700 -0.070 0.000 0.783 49 G N 1.684 110.414 108.800 -0.116 0.000 2.267 49 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.257 49 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.257 49 G C 0.415 175.234 174.900 -0.135 0.000 0.998 49 G CA 0.477 45.548 45.100 -0.048 0.000 0.620 49 G HN 0.835 nan 8.290 nan 0.000 0.529 50 T N -0.539 113.800 114.554 -0.358 0.000 2.849 50 T HA 0.650 4.998 4.350 -0.003 0.000 0.284 50 T C -0.045 174.595 174.700 -0.100 0.000 1.004 50 T CA -0.300 61.619 62.100 -0.301 0.000 1.021 50 T CB 2.006 70.643 68.868 -0.385 0.000 1.013 50 T HN 0.236 nan 8.240 nan 0.000 0.527 51 K N 1.239 121.618 120.400 -0.035 0.000 2.164 51 K HA 0.488 4.806 4.320 -0.003 0.000 0.258 51 K C -0.752 175.850 176.600 0.003 0.000 0.951 51 K CA -1.003 55.281 56.287 -0.005 0.000 0.844 51 K CB 1.916 34.427 32.500 0.019 0.000 1.099 51 K HN 0.545 nan 8.250 nan 0.000 0.435 52 L N 2.082 123.311 121.223 0.009 0.000 2.290 52 L HA 0.347 4.685 4.340 -0.003 0.000 0.284 52 L C -0.262 176.636 176.870 0.046 0.000 1.078 52 L CA -0.059 54.795 54.840 0.023 0.000 0.815 52 L CB 0.858 42.925 42.059 0.014 0.000 1.162 52 L HN 0.794 nan 8.230 nan 0.000 0.435 53 A N 2.883 125.745 122.820 0.069 0.000 2.286 53 A HA 0.516 4.834 4.320 -0.003 0.000 0.286 53 A C 1.057 178.695 177.584 0.090 0.000 1.097 53 A CA 0.253 52.350 52.037 0.101 0.000 0.821 53 A CB 0.328 19.416 19.000 0.147 0.000 1.076 53 A HN 0.921 nan 8.150 nan 0.000 0.490 54 T N -0.672 113.945 114.554 0.104 0.000 3.010 54 T HA 0.352 4.700 4.350 -0.003 0.000 0.252 54 T C 0.990 175.728 174.700 0.064 0.000 1.047 54 T CA 0.694 62.837 62.100 0.071 0.000 1.140 54 T CB -0.513 68.396 68.868 0.068 0.000 0.885 54 T HN 1.242 nan 8.240 nan 0.000 0.464 55 A N 1.992 124.893 122.820 0.135 0.000 2.477 55 A HA 0.604 4.922 4.320 -0.003 0.000 0.246 55 A C 0.549 178.129 177.584 -0.006 0.000 1.078 55 A CA -0.307 51.806 52.037 0.127 0.000 0.770 55 A CB -0.027 19.233 19.000 0.432 0.000 1.011 55 A HN 0.776 nan 8.150 nan 0.000 0.494 59 A N 0.059 123.086 122.820 0.344 0.000 2.610 59 A HA 0.949 5.267 4.320 -0.003 0.000 0.291 59 A C -0.713 177.016 177.584 0.243 0.000 1.086 59 A CA -0.088 52.141 52.037 0.321 0.000 0.677 59 A CB 1.686 20.912 19.000 0.376 0.000 1.278 59 A HN 1.722 nan 8.150 nan 0.000 0.414 60 S N -0.087 115.730 115.700 0.194 0.000 2.530 60 S HA 0.566 5.034 4.470 -0.003 0.000 0.322 60 S C -0.810 173.932 174.600 0.236 0.000 1.085 60 S CA -0.310 58.006 58.200 0.193 0.000 1.096 60 S CB 0.564 63.839 63.200 0.126 0.000 0.988 60 S HN 0.801 nan 8.310 nan 0.000 0.466 61 c N 3.493 122.299 118.600 0.344 0.000 2.379 61 c HA 0.464 5.032 4.570 -0.003 0.000 0.323 61 c C -0.317 174.069 174.090 0.494 0.000 1.262 61 c CA -1.081 55.522 56.329 0.458 0.000 1.581 61 c CB -0.099 42.734 42.510 0.538 0.000 2.221 61 c HN 0.871 nan 8.230 nan 0.000 0.497 62 Y N 3.610 124.089 120.300 0.299 0.000 2.393 62 Y HA 0.268 4.816 4.550 -0.004 0.000 0.338 62 Y C 0.444 176.326 175.900 -0.031 0.000 1.029 62 Y CA 0.062 58.233 58.100 0.118 0.000 1.239 62 Y CB 0.200 38.721 38.460 0.101 0.000 1.170 62 Y HN 0.734 nan 8.280 nan 0.000 0.515 63 N N 9.209 127.284 118.700 -1.041 0.000 2.521 63 N HA 0.188 4.926 4.740 -0.003 0.000 0.236 63 N C -2.026 172.644 175.510 -1.399 0.000 1.067 63 N CA -2.433 49.638 53.050 -1.632 0.000 0.939 63 N CB 1.011 38.400 38.487 -1.830 0.000 1.201 63 N HN 0.443 nan 8.380 nan 0.000 0.511 64 P HA -0.081 nan 4.420 nan 0.000 0.226 64 P C 0.745 177.816 177.300 -0.382 0.000 1.146 64 P CA 1.012 63.748 63.100 -0.608 0.000 0.773 64 P CB 0.498 32.043 31.700 -0.258 0.000 0.772 65 T N 0.481 114.767 114.554 -0.446 0.000 2.866 65 T HA -0.045 4.303 4.350 -0.003 0.000 0.250 65 T C 1.165 175.736 174.700 -0.214 0.000 1.033 65 T CA 1.614 63.559 62.100 -0.258 0.000 1.145 65 T CB -0.425 68.308 68.868 -0.225 0.000 0.866 65 T HN 0.306 nan 8.240 nan 0.000 0.434 66 D N 0.155 120.395 120.400 -0.267 0.000 2.402 66 D HA 0.221 4.859 4.640 -0.003 0.000 0.216 66 D C 1.289 177.508 176.300 -0.135 0.000 1.128 66 D CA 0.395 54.308 54.000 -0.145 0.000 0.833 66 D CB -0.546 40.204 40.800 -0.083 0.000 0.971 66 D HN 0.421 nan 8.370 nan 0.000 0.503 67 G N 0.609 109.279 108.800 -0.217 0.000 2.233 67 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.270 67 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.270 67 G C -0.049 174.889 174.900 0.064 0.000 1.011 67 G CA 0.300 45.395 45.100 -0.009 0.000 0.762 67 G HN 0.421 nan 8.290 nan 0.000 0.511 68 Q N -0.265 119.461 119.800 -0.124 0.000 2.348 68 Q HA 0.614 4.952 4.340 -0.003 0.000 0.271 68 Q C -0.156 175.755 176.000 -0.148 0.000 1.067 68 Q CA -0.527 55.198 55.803 -0.130 0.000 0.839 68 Q CB 1.939 30.489 28.738 -0.313 0.000 1.354 68 Q HN 0.187 nan 8.270 nan 0.000 0.447 69 S N 1.248 116.904 115.700 -0.073 0.000 2.562 69 S HA 0.533 5.001 4.470 -0.003 0.000 0.275 69 S C -0.854 173.618 174.600 -0.213 0.000 1.281 69 S CA -0.256 57.961 58.200 0.027 0.000 1.045 69 S CB 0.236 63.491 63.200 0.091 0.000 0.962 69 S HN 0.301 nan 8.310 nan 0.000 0.503 70 Y N 0.789 121.190 120.300 0.169 0.000 2.570 70 Y HA 0.546 5.094 4.550 -0.003 0.000 0.345 70 Y C -0.342 175.655 175.900 0.162 0.000 1.014 70 Y CA -1.055 57.152 58.100 0.178 0.000 1.063 70 Y CB 1.022 39.653 38.460 0.285 0.000 1.272 70 Y HN 0.418 nan 8.280 nan 0.000 0.477 71 L N 3.805 125.192 121.223 0.272 0.000 2.260 71 L HA 0.423 4.761 4.340 -0.003 0.000 0.289 71 L C -1.094 175.838 176.870 0.103 0.000 1.057 71 L CA -0.280 54.660 54.840 0.167 0.000 0.811 71 L CB 0.064 42.189 42.059 0.110 0.000 1.184 71 L HN 0.349 nan 8.230 nan 0.000 0.429 72 I N 4.753 125.339 120.570 0.026 0.000 2.353 72 I HA 0.396 4.564 4.170 -0.003 0.000 0.293 72 I C 0.447 176.391 176.117 -0.288 0.000 0.992 72 I CA -0.605 60.569 61.300 -0.210 0.000 1.268 72 I CB 1.066 38.837 38.000 -0.381 0.000 1.387 72 I HN 0.663 nan 8.210 nan 0.000 0.478 73 A N 7.145 129.792 122.820 -0.288 0.000 2.322 73 A HA 0.467 4.785 4.320 -0.003 0.000 0.327 73 A C -0.900 176.537 177.584 -0.246 0.000 1.394 73 A CA -0.457 51.455 52.037 -0.208 0.000 0.921 73 A CB -0.332 18.589 19.000 -0.131 0.000 1.153 73 A HN 0.537 nan 8.150 nan 0.000 0.523 74 Y N 2.937 123.207 120.300 -0.051 0.000 2.530 74 Y HA 0.139 4.687 4.550 -0.004 0.000 0.340 74 Y C 1.111 177.023 175.900 0.020 0.000 1.247 74 Y CA 0.191 58.293 58.100 0.003 0.000 1.727 74 Y CB -0.027 38.458 38.460 0.042 0.000 1.613 74 Y HN 0.532 nan 8.280 nan 0.000 0.464 75 R N 1.816 122.383 120.500 0.111 0.000 2.390 75 R HA 0.143 4.481 4.340 -0.003 0.000 0.291 75 R C -0.712 175.700 176.300 0.187 0.000 1.070 75 R CA -0.610 55.566 56.100 0.128 0.000 1.014 75 R CB 0.664 30.997 30.300 0.055 0.000 1.007 75 R HN 0.459 nan 8.270 nan 0.000 0.466 76 D N 1.142 121.683 120.400 0.236 0.000 2.253 76 D HA 0.179 4.817 4.640 -0.003 0.000 0.249 76 D C -0.348 176.019 176.300 0.112 0.000 1.049 76 D CA -0.297 53.837 54.000 0.223 0.000 0.929 76 D CB 1.160 42.156 40.800 0.326 0.000 1.176 76 D HN 0.397 nan 8.370 nan 0.000 0.437 77 c N 1.752 120.377 118.600 0.041 0.000 2.295 77 c HA 0.613 5.181 4.570 -0.003 0.000 0.331 77 c C 0.215 174.302 174.090 -0.006 0.000 1.280 77 c CA -0.681 55.648 56.329 0.000 0.000 1.746 77 c CB -0.450 42.047 42.510 -0.022 0.000 2.328 77 c HN 0.546 nan 8.230 nan 0.000 0.521 78 c N 1.159 119.766 118.600 0.011 0.000 2.971 78 c HA 0.928 5.496 4.570 -0.003 0.000 0.310 78 c C 0.970 175.101 174.090 0.069 0.000 1.285 78 c CA 0.381 56.736 56.329 0.042 0.000 1.593 78 c CB 0.973 43.509 42.510 0.043 0.000 2.076 78 c HN 1.227 nan 8.230 nan 0.000 0.472 79 G N 0.149 109.013 108.800 0.107 0.000 2.138 79 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.193 79 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.193 79 G C -0.767 174.281 174.900 0.247 0.000 0.998 79 G CA 0.044 45.224 45.100 0.133 0.000 0.668 79 G HN 0.642 nan 8.290 nan 0.000 0.516 80 Y N -0.456 119.822 120.300 -0.037 0.000 2.588 80 Y HA 0.661 5.211 4.550 -0.001 0.000 0.343 80 Y C 0.164 176.079 175.900 0.026 0.000 1.065 80 Y CA -1.678 56.390 58.100 -0.053 0.000 1.038 80 Y CB 1.449 39.783 38.460 -0.210 0.000 1.297 80 Y HN 0.132 nan 8.280 nan 0.000 0.467 81 N N 0.244 119.023 118.700 0.131 0.000 2.399 81 N HA 0.241 4.979 4.740 -0.003 0.000 0.250 81 N C -0.791 174.832 175.510 0.189 0.000 1.272 81 N CA -0.148 52.970 53.050 0.113 0.000 0.928 81 N CB 0.808 39.321 38.487 0.044 0.000 1.158 81 N HN 0.412 nan 8.380 nan 0.000 0.463 82 V N 0.518 120.497 119.914 0.109 0.000 2.872 82 V HA 0.061 4.179 4.120 -0.003 0.000 0.307 82 V C 1.779 177.893 176.094 0.034 0.000 1.072 82 V CA 0.215 62.532 62.300 0.029 0.000 1.148 82 V CB 0.226 32.079 31.823 0.051 0.000 0.954 82 V HN 0.805 nan 8.190 nan 0.000 0.490 83 S N 1.743 117.354 115.700 -0.148 0.000 2.368 83 S HA 0.054 4.522 4.470 -0.003 0.000 0.225 83 S C 1.783 176.386 174.600 0.005 0.000 1.030 83 S CA 1.425 59.602 58.200 -0.038 0.000 0.999 83 S CB -0.779 62.279 63.200 -0.237 0.000 0.844 83 S HN 2.675 nan 8.310 nan 0.000 0.459 84 G N 1.322 110.111 108.800 -0.018 0.000 2.179 84 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.260 84 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.260 84 G C 0.083 174.985 174.900 0.002 0.000 0.977 84 G CA 0.220 45.325 45.100 0.008 0.000 0.641 84 G HN 0.756 nan 8.290 nan 0.000 0.533 85 R N -1.140 119.351 120.500 -0.014 0.000 2.778 85 R HA 0.600 4.938 4.340 -0.003 0.000 0.277 85 R C 0.664 176.953 176.300 -0.018 0.000 0.977 85 R CA -0.366 55.729 56.100 -0.008 0.000 0.950 85 R CB 1.128 31.425 30.300 -0.005 0.000 1.165 85 R HN 0.622 nan 8.270 nan 0.000 0.474 86 c N 1.662 120.260 118.600 -0.004 0.000 3.514 86 c HA -0.065 4.503 4.570 -0.003 0.000 0.286 86 c C -1.870 172.220 174.090 -0.000 0.000 1.302 86 c CA -0.520 55.810 56.329 0.002 0.000 2.239 86 c CB -2.238 40.267 42.510 -0.008 0.000 1.429 86 c HN 0.654 nan 8.230 nan 0.000 0.565 87 P HA 0.456 nan 4.420 nan 0.000 0.281 87 P C -0.210 177.105 177.300 0.026 0.000 1.286 87 P CA 0.279 63.389 63.100 0.018 0.000 0.772 87 P CB 0.765 32.477 31.700 0.021 0.000 0.862 88 c N 4.466 123.077 118.600 0.019 0.000 2.802 88 c HA 0.672 5.240 4.570 -0.003 0.000 0.307 88 c C -0.411 173.677 174.090 -0.004 0.000 1.222 88 c CA -0.544 55.805 56.329 0.034 0.000 1.580 88 c CB 1.556 44.106 42.510 0.066 0.000 2.119 88 c HN 0.521 nan 8.230 nan 0.000 0.479 89 L N 3.820 125.040 121.223 -0.004 0.000 2.446 89 L HA 0.588 4.926 4.340 -0.003 0.000 0.268 89 L C -1.249 175.583 176.870 -0.062 0.000 0.975 89 L CA 0.025 54.834 54.840 -0.052 0.000 0.848 89 L CB 0.607 42.638 42.059 -0.047 0.000 1.225 89 L HN 0.692 nan 8.230 nan 0.000 0.410 90 N N 2.093 120.715 118.700 -0.130 0.000 2.269 90 N HA 0.666 5.404 4.740 -0.003 0.000 0.304 90 N C -0.507 174.859 175.510 -0.240 0.000 1.072 90 N CA -0.241 52.677 53.050 -0.220 0.000 0.802 90 N CB 2.269 40.539 38.487 -0.361 0.000 1.348 90 N HN 0.569 nan 8.380 nan 0.000 0.484 91 T N -2.135 112.282 114.554 -0.229 0.000 3.584 91 T HA 0.256 4.604 4.350 -0.003 0.000 0.259 91 T C -0.300 174.294 174.700 -0.176 0.000 1.009 91 T CA -0.611 61.385 62.100 -0.173 0.000 1.103 91 T CB 0.127 68.928 68.868 -0.112 0.000 1.099 91 T HN 0.146 nan 8.240 nan 0.000 0.539 92 E N 1.770 121.823 120.200 -0.246 0.000 2.129 92 E HA 0.427 4.775 4.350 -0.003 0.000 0.283 92 E C 1.186 177.710 176.600 -0.127 0.000 1.080 92 E CA 0.221 56.495 56.400 -0.210 0.000 0.867 92 E CB 0.809 30.325 29.700 -0.306 0.000 1.056 92 E HN 0.800 nan 8.360 nan 0.000 0.404 93 G N 3.316 112.048 108.800 -0.114 0.000 2.137 93 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.237 93 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.237 93 G C 0.192 175.014 174.900 -0.129 0.000 1.002 93 G CA 0.205 45.222 45.100 -0.138 0.000 0.702 93 G HN 0.466 nan 8.290 nan 0.000 0.515 94 E N -0.117 120.035 120.200 -0.081 0.000 2.249 94 E HA 0.626 4.974 4.350 -0.003 0.000 0.280 94 E C -0.548 176.026 176.600 -0.043 0.000 1.016 94 E CA -0.598 55.785 56.400 -0.027 0.000 0.830 94 E CB 1.030 30.704 29.700 -0.044 0.000 1.081 94 E HN 0.120 nan 8.360 nan 0.000 0.395 95 L N 5.193 126.415 121.223 -0.002 0.000 2.319 95 L HA 0.502 4.840 4.340 -0.003 0.000 0.267 95 L C -2.217 174.586 176.870 -0.112 0.000 1.011 95 L CA -2.235 52.570 54.840 -0.059 0.000 0.818 95 L CB 1.502 43.552 42.059 -0.014 0.000 1.316 95 L HN 0.480 nan 8.230 nan 0.000 0.432 96 P HA 0.003 nan 4.420 nan 0.000 0.272 96 P C 0.807 177.954 177.300 -0.255 0.000 1.254 96 P CA -0.183 62.757 63.100 -0.267 0.000 0.795 96 P CB 0.539 32.045 31.700 -0.323 0.000 1.022 97 V N 1.262 121.122 119.914 -0.090 0.000 2.720 97 V HA -0.228 3.890 4.120 -0.003 0.000 0.256 97 V C 1.466 177.576 176.094 0.026 0.000 1.082 97 V CA 1.670 63.964 62.300 -0.010 0.000 1.101 97 V CB -1.567 30.273 31.823 0.028 0.000 0.693 97 V HN 0.559 nan 8.190 nan 0.000 0.479 98 Y N -0.227 120.105 120.300 0.053 0.000 2.583 98 Y HA 0.328 4.875 4.550 -0.004 0.000 0.293 98 Y C 1.339 177.279 175.900 0.068 0.000 1.157 98 Y CA -0.218 57.912 58.100 0.050 0.000 1.315 98 Y CB -0.324 38.158 38.460 0.038 0.000 1.021 98 Y HN 0.068 nan 8.280 nan 0.000 0.536 99 R N 2.526 122.904 120.500 -0.204 0.000 2.790 99 R HA 0.242 4.580 4.340 -0.003 0.000 0.274 99 R C -2.172 174.142 176.300 0.024 0.000 1.334 99 R CA -2.381 53.696 56.100 -0.038 0.000 1.543 99 R CB 0.062 30.331 30.300 -0.051 0.000 1.154 99 R HN 0.236 nan 8.270 nan 0.000 0.601 100 P HA -0.179 nan 4.420 nan 0.000 0.218 100 P C 0.968 178.331 177.300 0.106 0.000 1.149 100 P CA 1.061 64.249 63.100 0.146 0.000 0.817 100 P CB 0.370 32.181 31.700 0.186 0.000 0.785 101 E N 0.031 120.147 120.200 -0.141 0.000 2.331 101 E HA -0.169 4.179 4.350 -0.003 0.000 0.199 101 E C 0.665 176.901 176.600 -0.607 0.000 1.008 101 E CA 1.140 57.271 56.400 -0.449 0.000 0.843 101 E CB -1.005 28.310 29.700 -0.643 0.000 0.761 101 E HN 0.323 nan 8.360 nan 0.000 0.507 102 F N 0.508 120.473 119.950 0.025 0.000 2.724 102 F HA 0.461 4.986 4.527 -0.003 0.000 0.310 102 F C 0.626 176.449 175.800 0.039 0.000 1.107 102 F CA -0.470 57.539 58.000 0.017 0.000 1.218 102 F CB 0.591 39.584 39.000 -0.012 0.000 1.042 102 F HN -0.012 nan 8.300 nan 0.000 0.540 103 A N 1.303 124.260 122.820 0.227 0.000 2.289 103 A HA 0.407 4.725 4.320 -0.003 0.000 0.298 103 A C 0.708 178.450 177.584 0.263 0.000 1.208 103 A CA -0.466 51.684 52.037 0.188 0.000 0.845 103 A CB -0.077 19.015 19.000 0.153 0.000 1.125 103 A HN 0.563 nan 8.150 nan 0.000 0.517 104 N N 1.061 119.831 118.700 0.118 0.000 2.275 104 N HA 0.046 4.784 4.740 -0.003 0.000 0.236 104 N C -0.979 174.510 175.510 -0.035 0.000 1.154 104 N CA -0.379 52.731 53.050 0.101 0.000 0.866 104 N CB 0.573 39.044 38.487 -0.026 0.000 1.093 104 N HN 0.473 nan 8.380 nan 0.000 0.515 105 D N 0.834 121.185 120.400 -0.082 0.000 2.349 105 D HA 0.223 4.861 4.640 -0.003 0.000 0.214 105 D C 0.445 176.601 176.300 -0.239 0.000 1.063 105 D CA -0.018 53.893 54.000 -0.149 0.000 0.847 105 D CB 0.899 41.633 40.800 -0.111 0.000 0.933 105 D HN 0.416 nan 8.370 nan 0.000 0.513 106 I N 1.720 122.084 120.570 -0.343 0.000 2.474 106 I HA 0.032 4.200 4.170 -0.003 0.000 0.287 106 I C 0.408 176.056 176.117 -0.783 0.000 1.048 106 I CA -0.597 60.336 61.300 -0.612 0.000 1.383 106 I CB 1.330 38.752 38.000 -0.963 0.000 1.412 106 I HN -0.277 nan 8.210 nan 0.000 0.531 107 I N 5.950 126.163 120.570 -0.595 0.000 2.389 107 I HA -0.042 4.126 4.170 -0.003 0.000 0.295 107 I C -0.086 175.721 176.117 -0.517 0.000 1.117 107 I CA -0.227 60.806 61.300 -0.445 0.000 1.317 107 I CB -0.664 37.169 38.000 -0.278 0.000 1.431 107 I HN 0.606 nan 8.210 nan 0.000 0.521 108 W N 5.520 126.790 121.300 -0.051 0.000 1.224 108 W HA 0.100 4.759 4.660 -0.002 0.000 0.503 108 W C 0.842 177.339 176.519 -0.036 0.000 0.592 108 W CA -0.516 56.837 57.345 0.014 0.000 2.414 108 W CB 0.127 29.642 29.460 0.091 0.000 1.352 108 W HN 0.541 nan 8.180 nan 0.000 0.226 109 c N 0.630 119.181 118.600 -0.081 0.000 2.884 109 c HA 0.214 4.782 4.570 -0.003 0.000 0.287 109 c C 0.717 174.768 174.090 -0.065 0.000 1.310 109 c CA -0.752 55.546 56.329 -0.052 0.000 1.725 109 c CB -1.676 40.774 42.510 -0.101 0.000 2.060 109 c HN 0.172 nan 8.230 nan 0.000 0.618 110 F N 1.009 121.071 119.950 0.187 0.000 2.518 110 F HA 0.442 4.967 4.527 -0.003 0.000 0.359 110 F C 1.559 177.427 175.800 0.113 0.000 1.118 110 F CA 1.730 59.814 58.000 0.141 0.000 1.287 110 F CB 0.140 39.247 39.000 0.178 0.000 1.132 110 F HN 0.380 nan 8.300 nan 0.000 0.587 111 G N 1.096 110.051 108.800 0.259 0.000 2.176 111 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.253 111 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.253 111 G C 0.159 175.124 174.900 0.107 0.000 0.979 111 G CA -0.243 44.955 45.100 0.163 0.000 0.641 111 G HN 1.061 nan 8.290 nan 0.000 0.530 112 A N 0.214 123.092 122.820 0.095 0.000 2.371 112 A HA 0.606 4.924 4.320 -0.003 0.000 0.257 112 A C 0.638 178.253 177.584 0.052 0.000 1.089 112 A CA 0.392 52.467 52.037 0.063 0.000 0.794 112 A CB 0.401 19.431 19.000 0.051 0.000 1.029 112 A HN 0.561 nan 8.150 nan 0.000 0.488 113 E N 0.969 121.193 120.200 0.040 0.000 2.442 113 E HA -0.024 4.324 4.350 -0.003 0.000 0.262 113 E C -0.482 176.137 176.600 0.032 0.000 1.004 113 E CA 0.518 56.938 56.400 0.033 0.000 0.928 113 E CB 0.139 29.855 29.700 0.025 0.000 0.937 113 E HN 0.666 nan 8.360 nan 0.000 0.446 114 D N 3.219 123.637 120.400 0.030 0.000 2.882 114 D HA -0.221 4.416 4.640 -0.003 0.000 0.229 114 D C -0.522 175.796 176.300 0.029 0.000 1.167 114 D CA 1.300 55.317 54.000 0.027 0.000 0.759 114 D CB -0.910 39.904 40.800 0.023 0.000 1.088 114 D HN 0.682 nan 8.370 nan 0.000 0.425 115 D N -2.747 117.676 120.400 0.037 0.000 2.837 115 D HA -0.201 4.437 4.640 -0.003 0.000 0.230 115 D C 0.446 176.761 176.300 0.024 0.000 1.152 115 D CA 1.271 55.295 54.000 0.039 0.000 0.736 115 D CB -1.477 39.346 40.800 0.038 0.000 1.084 115 D HN 0.673 nan 8.370 nan 0.000 0.429 116 A N 0.200 123.035 122.820 0.025 0.000 2.491 116 A HA 0.293 4.611 4.320 -0.003 0.000 0.261 116 A C 1.287 178.871 177.584 0.000 0.000 1.101 116 A CA 0.381 52.431 52.037 0.021 0.000 0.772 116 A CB 0.333 19.352 19.000 0.032 0.000 1.043 116 A HN 0.157 nan 8.150 nan 0.000 0.501 117 M N 2.131 121.725 119.600 -0.010 0.000 2.347 117 M HA 0.095 4.573 4.480 -0.003 0.000 0.324 117 M C 0.609 176.899 176.300 -0.017 0.000 1.028 117 M CA 0.280 55.551 55.300 -0.048 0.000 0.988 117 M CB -0.533 32.021 32.600 -0.077 0.000 1.528 117 M HN 0.789 nan 8.290 nan 0.000 0.550 118 T N -1.462 113.109 114.554 0.028 0.000 2.918 118 T HA 0.439 4.787 4.350 -0.003 0.000 0.283 118 T C -0.711 174.053 174.700 0.108 0.000 1.001 118 T CA -0.496 61.642 62.100 0.063 0.000 1.041 118 T CB 1.815 70.719 68.868 0.059 0.000 1.028 118 T HN 0.173 nan 8.240 nan 0.000 0.511 119 Y N 1.222 121.535 120.300 0.022 0.000 2.341 119 Y HA 0.407 4.954 4.550 -0.005 0.000 0.340 119 Y C 0.729 176.678 175.900 0.082 0.000 0.997 119 Y CA -0.808 57.307 58.100 0.025 0.000 1.149 119 Y CB 0.975 39.422 38.460 -0.023 0.000 1.171 119 Y HN 0.961 nan 8.280 nan 0.000 0.494 120 H N 4.341 123.046 119.070 -0.609 0.000 2.348 120 H HA 0.294 4.848 4.556 -0.003 0.000 0.313 120 H C -0.128 174.706 175.328 -0.823 0.000 1.051 120 H CA 1.153 56.902 56.048 -0.498 0.000 1.420 120 H CB 0.311 29.919 29.762 -0.257 0.000 1.484 120 H HN 0.706 nan 8.280 nan 0.000 0.609 121 c N -1.021 116.993 118.600 -0.978 0.000 3.318 121 c HA 0.734 5.302 4.570 -0.003 0.000 0.322 121 c C -0.647 173.332 174.090 -0.185 0.000 1.398 121 c CA -0.627 55.301 56.329 -0.668 0.000 1.339 121 c CB 1.364 43.589 42.510 -0.474 0.000 1.668 121 c HN 0.464 nan 8.230 nan 0.000 0.462 122 T N 2.096 116.702 114.554 0.087 0.000 2.824 122 T HA 0.625 4.973 4.350 -0.003 0.000 0.280 122 T C 0.207 174.968 174.700 0.102 0.000 0.995 122 T CA -0.242 61.971 62.100 0.188 0.000 1.009 122 T CB 0.971 70.008 68.868 0.282 0.000 0.955 122 T HN 0.902 nan 8.240 nan 0.000 0.452 123 I N -0.812 119.816 120.570 0.097 0.000 3.210 123 I HA 0.733 4.901 4.170 -0.003 0.000 0.316 123 I C -0.020 176.121 176.117 0.040 0.000 1.067 123 I CA -0.826 60.501 61.300 0.046 0.000 1.047 123 I CB 1.499 39.508 38.000 0.014 0.000 1.352 123 I HN 0.427 nan 8.210 nan 0.000 0.565 124 S N 2.170 117.861 115.700 -0.014 0.000 2.327 124 S HA 0.341 4.809 4.470 -0.003 0.000 0.203 124 S C -2.430 172.064 174.600 -0.176 0.000 1.326 124 S CA -0.820 57.300 58.200 -0.133 0.000 1.248 124 S CB -0.203 63.020 63.200 0.038 0.000 1.199 124 S HN 0.578 nan 8.310 nan 0.000 0.422 125 P HA 0.212 nan 4.420 nan 0.000 0.269 125 P C -0.424 176.788 177.300 -0.147 0.000 1.215 125 P CA -0.221 62.806 63.100 -0.122 0.000 0.780 125 P CB 0.824 32.475 31.700 -0.081 0.000 0.898 126 I N 2.497 123.005 120.570 -0.103 0.000 2.371 126 I HA 0.012 4.180 4.170 -0.003 0.000 0.290 126 I C 1.614 177.729 176.117 -0.003 0.000 1.028 126 I CA -0.353 60.919 61.300 -0.046 0.000 1.345 126 I CB 1.448 39.425 38.000 -0.037 0.000 1.407 126 I HN 0.183 nan 8.210 nan 0.000 0.501 127 V N 2.684 122.608 119.914 0.016 0.000 3.660 127 V HA 0.598 4.716 4.120 -0.003 0.000 0.276 127 V C 0.678 176.806 176.094 0.057 0.000 1.317 127 V CA 0.351 62.662 62.300 0.020 0.000 1.097 127 V CB -0.359 31.458 31.823 -0.010 0.000 0.863 127 V HN 0.896 nan 8.190 nan 0.000 0.438 128 G N -0.238 108.631 108.800 0.114 0.000 2.313 128 G HA2 0.332 4.290 3.960 -0.003 0.000 0.296 128 G HA3 0.332 4.290 3.960 -0.003 0.000 0.296 128 G C -1.661 173.332 174.900 0.154 0.000 1.356 128 G CA -0.708 44.462 45.100 0.117 0.000 0.833 128 G HN 0.227 nan 8.290 nan 0.000 0.552 129 K N -0.430 120.007 120.400 0.061 0.000 2.118 129 K HA 0.721 5.039 4.320 -0.003 0.000 0.267 129 K C -0.336 176.225 176.600 -0.066 0.000 0.991 129 K CA -0.107 56.117 56.287 -0.106 0.000 0.916 129 K CB 1.383 33.760 32.500 -0.205 0.000 1.041 129 K HN 1.313 nan 8.250 nan 0.000 0.455 130 A N 2.594 125.359 122.820 -0.091 0.000 2.839 130 A HA 0.253 4.571 4.320 -0.003 0.000 0.303 130 A C -0.852 176.708 177.584 -0.041 0.000 1.181 130 A CA -0.605 51.416 52.037 -0.028 0.000 0.808 130 A CB 1.039 20.059 19.000 0.033 0.000 1.391 130 A HN 0.584 nan 8.150 nan 0.000 0.433 131 S N 0.000 115.663 115.700 -0.061 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 131 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 131 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517