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 1m8t_1_E DATA FIRST_RESID 1 DATA SEQUENCE HLVQFNGMIR cTIPGSIPWW DYSDYGcYcG SGGSGTPVDE LDRccQVHDN DATA SEQUENCE cYTQAQQLTE cXXXXXSPYS KRYSYDcSEG TLTcKADNDE cAAFVcDcDR DATA SEQUENCE VAAIcFAGAP YNKENINIDT TTRc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.387 175.328 0.099 0.000 0.993 1 H CA 0.000 56.015 56.048 -0.054 0.000 1.023 1 H CB 0.000 29.693 29.762 -0.116 0.000 1.292 2 L N 2.760 124.195 121.223 0.352 0.000 2.127 2 L HA -0.162 4.178 4.340 0.000 0.000 0.211 2 L C 2.339 179.491 176.870 0.470 0.000 1.089 2 L CA 1.375 56.494 54.840 0.466 0.000 0.757 2 L CB -0.228 42.064 42.059 0.388 0.000 0.899 2 L HN 0.347 nan 8.230 nan 0.000 0.434 3 V N -0.363 119.880 119.914 0.549 0.000 2.343 3 V HA -0.322 3.798 4.120 0.000 0.000 0.247 3 V C 2.413 178.605 176.094 0.163 0.000 1.051 3 V CA 1.791 64.222 62.300 0.219 0.000 1.036 3 V CB -0.436 31.343 31.823 -0.075 0.000 0.654 3 V HN 0.531 nan 8.190 nan 0.000 0.451 4 Q N -1.176 118.696 119.800 0.119 0.000 2.123 4 Q HA -0.144 4.196 4.340 0.000 0.000 0.199 4 Q C 2.155 178.232 176.000 0.129 0.000 0.966 4 Q CA 1.662 57.490 55.803 0.042 0.000 0.845 4 Q CB -0.253 28.325 28.738 -0.266 0.000 0.907 4 Q HN 0.717 nan 8.270 nan 0.000 0.439 5 F N 1.555 121.548 119.950 0.072 0.000 2.202 5 F HA -0.305 4.222 4.527 -0.000 0.000 0.301 5 F C 1.923 177.741 175.800 0.030 0.000 1.082 5 F CA 1.016 59.051 58.000 0.058 0.000 1.313 5 F CB 0.119 39.197 39.000 0.130 0.000 1.024 5 F HN 0.156 nan 8.300 nan 0.000 0.495 6 N N 0.369 119.148 118.700 0.131 0.000 2.120 6 N HA -0.111 4.629 4.740 0.000 0.000 0.188 6 N C 1.953 177.509 175.510 0.077 0.000 1.024 6 N CA 1.525 54.612 53.050 0.061 0.000 0.852 6 N CB -0.618 37.993 38.487 0.208 0.000 1.003 6 N HN 0.276 nan 8.380 nan 0.000 0.424 7 G N -0.042 108.841 108.800 0.139 0.000 2.403 7 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 7 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 7 G C 1.478 176.488 174.900 0.183 0.000 1.154 7 G CA 0.447 45.666 45.100 0.199 0.000 0.784 7 G HN 0.254 nan 8.290 nan 0.000 0.538 8 M N 0.063 119.717 119.600 0.090 0.000 2.086 8 M HA 0.039 4.519 4.480 0.000 0.000 0.261 8 M C 2.557 178.862 176.300 0.008 0.000 1.067 8 M CA 1.282 56.620 55.300 0.065 0.000 1.116 8 M CB -0.382 32.226 32.600 0.013 0.000 1.348 8 M HN 0.193 nan 8.290 nan 0.000 0.407 9 I N -0.502 120.006 120.570 -0.104 0.000 2.315 9 I HA -0.266 3.904 4.170 0.000 0.000 0.248 9 I C 2.384 178.460 176.117 -0.069 0.000 1.117 9 I CA 1.225 62.406 61.300 -0.199 0.000 1.404 9 I CB -0.462 37.286 38.000 -0.421 0.000 1.071 9 I HN 0.274 nan 8.210 nan 0.000 0.419 10 R N -0.240 120.260 120.500 -0.001 0.000 2.148 10 R HA -0.156 4.184 4.340 0.000 0.000 0.227 10 R C 2.454 178.781 176.300 0.046 0.000 1.103 10 R CA 1.264 57.389 56.100 0.041 0.000 0.983 10 R CB -0.560 29.786 30.300 0.077 0.000 0.874 10 R HN 0.466 nan 8.270 nan 0.000 0.451 11 c N 0.456 119.092 118.600 0.061 0.000 2.440 11 c HA -0.072 4.498 4.570 0.000 0.000 0.278 11 c C 2.789 176.900 174.090 0.036 0.000 1.295 11 c CA 1.679 58.049 56.329 0.068 0.000 1.738 11 c CB -0.727 41.853 42.510 0.117 0.000 1.987 11 c HN 0.653 nan 8.230 nan 0.000 0.492 12 T N -2.044 112.516 114.554 0.011 0.000 3.044 12 T HA 0.278 4.628 4.350 0.000 0.000 0.255 12 T C 0.708 175.410 174.700 0.003 0.000 1.073 12 T CA 0.574 62.674 62.100 0.000 0.000 1.125 12 T CB -0.242 68.612 68.868 -0.023 0.000 0.908 12 T HN 0.472 nan 8.240 nan 0.000 0.480 13 I N 1.957 122.529 120.570 0.002 0.000 2.833 13 I HA 0.321 4.491 4.170 0.000 0.000 0.286 13 I C -2.245 173.886 176.117 0.023 0.000 1.287 13 I CA -2.360 58.950 61.300 0.017 0.000 1.046 13 I CB 1.922 39.942 38.000 0.034 0.000 1.612 13 I HN -0.102 nan 8.210 nan 0.000 0.585 14 P HA -0.161 nan 4.420 nan 0.000 0.217 14 P C 1.614 178.922 177.300 0.014 0.000 1.148 14 P CA 1.062 64.175 63.100 0.022 0.000 0.828 14 P CB 0.246 31.957 31.700 0.019 0.000 0.783 15 G N -1.202 107.600 108.800 0.003 0.000 3.124 15 G HA2 0.051 4.011 3.960 0.000 0.000 0.212 15 G HA3 0.051 4.011 3.960 0.000 0.000 0.212 15 G C 0.338 175.218 174.900 -0.033 0.000 1.181 15 G CA 0.122 45.212 45.100 -0.016 0.000 0.803 15 G HN 0.392 nan 8.290 nan 0.000 0.529 16 S N -0.687 115.008 115.700 -0.009 0.000 2.704 16 S HA 0.722 5.192 4.470 0.000 0.000 0.305 16 S C -0.451 174.143 174.600 -0.011 0.000 1.107 16 S CA -0.902 57.288 58.200 -0.018 0.000 0.993 16 S CB 2.042 65.301 63.200 0.098 0.000 1.110 16 S HN 0.025 nan 8.310 nan 0.000 0.534 17 I N 1.592 122.119 120.570 -0.072 0.000 2.750 17 I HA 0.295 4.465 4.170 0.000 0.000 0.279 17 I C -2.191 173.790 176.117 -0.226 0.000 1.206 17 I CA -2.169 59.027 61.300 -0.173 0.000 1.101 17 I CB 1.479 39.292 38.000 -0.311 0.000 1.431 17 I HN 0.438 nan 8.210 nan 0.000 0.551 18 P HA -0.263 nan 4.420 nan 0.000 0.218 18 P C 1.589 178.978 177.300 0.148 0.000 1.165 18 P CA 2.000 65.219 63.100 0.198 0.000 0.922 18 P CB -0.161 31.595 31.700 0.094 0.000 0.794 19 W N -1.732 119.681 121.300 0.189 0.000 2.424 19 W HA -0.125 4.535 4.660 -0.000 0.000 0.264 19 W C 1.734 178.413 176.519 0.268 0.000 1.229 19 W CA 0.589 58.056 57.345 0.202 0.000 1.208 19 W CB -1.643 27.927 29.460 0.183 0.000 1.127 19 W HN 0.239 nan 8.180 nan 0.000 0.588 20 W N 2.181 123.148 121.300 -0.555 0.000 2.922 20 W HA -0.040 4.620 4.660 -0.000 0.000 0.260 20 W C 1.389 177.731 176.519 -0.296 0.000 1.088 20 W CA 0.716 57.757 57.345 -0.507 0.000 1.694 20 W CB -0.417 28.434 29.460 -1.014 0.000 1.064 20 W HN -0.288 nan 8.180 nan 0.000 0.611 21 D N 0.350 120.472 120.400 -0.464 0.000 2.218 21 D HA -0.156 4.484 4.640 0.000 0.000 0.204 21 D C 0.683 176.515 176.300 -0.781 0.000 0.976 21 D CA 1.467 55.048 54.000 -0.698 0.000 0.853 21 D CB -0.274 39.986 40.800 -0.900 0.000 0.939 21 D HN 0.309 nan 8.370 nan 0.000 0.481 22 Y N -0.549 119.682 120.300 -0.114 0.000 2.641 22 Y HA 0.137 4.687 4.550 -0.000 0.000 0.248 22 Y C 1.826 177.706 175.900 -0.033 0.000 1.170 22 Y CA -0.260 57.774 58.100 -0.110 0.000 1.201 22 Y CB 0.286 38.678 38.460 -0.113 0.000 1.232 22 Y HN -0.115 nan 8.280 nan 0.000 0.537 23 S N -1.491 114.239 115.700 0.049 0.000 2.501 23 S HA 0.044 4.514 4.470 0.000 0.000 0.220 23 S C 0.355 174.978 174.600 0.038 0.000 0.997 23 S CA 0.513 58.774 58.200 0.101 0.000 0.919 23 S CB 0.282 63.580 63.200 0.164 0.000 0.778 23 S HN 0.234 nan 8.310 nan 0.000 0.523 24 D N 0.029 120.396 120.400 -0.055 0.000 2.586 24 D HA 0.316 4.956 4.640 0.000 0.000 0.254 24 D C -1.923 174.333 176.300 -0.073 0.000 1.248 24 D CA -0.418 53.540 54.000 -0.069 0.000 0.843 24 D CB 0.322 41.044 40.800 -0.130 0.000 1.332 24 D HN 0.289 nan 8.370 nan 0.000 0.523 25 Y N 1.779 121.982 120.300 -0.162 0.000 2.386 25 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 25 Y C 0.674 176.489 175.900 -0.142 0.000 1.002 25 Y CA 0.498 58.474 58.100 -0.206 0.000 1.068 25 Y CB 1.447 39.744 38.460 -0.272 0.000 1.203 25 Y HN 0.453 nan 8.280 nan 0.000 0.443 26 G N 2.715 111.323 108.800 -0.320 0.000 2.575 26 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 26 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 26 G C 0.781 175.634 174.900 -0.077 0.000 1.264 26 G CA 0.004 45.013 45.100 -0.151 0.000 0.935 26 G HN 0.912 nan 8.290 nan 0.000 0.568 27 c N -1.529 117.047 118.600 -0.040 0.000 2.504 27 c HA 0.328 4.898 4.570 0.000 0.000 0.279 27 c C 2.277 176.163 174.090 -0.341 0.000 1.358 27 c CA 1.575 57.786 56.329 -0.198 0.000 1.747 27 c CB -1.081 41.274 42.510 -0.258 0.000 2.037 27 c HN 0.508 nan 8.230 nan 0.000 0.503 28 Y N -0.821 119.510 120.300 0.051 0.000 2.535 28 Y HA 0.206 4.756 4.550 0.000 0.000 0.266 28 Y C 1.616 177.575 175.900 0.099 0.000 1.088 28 Y CA -0.083 58.062 58.100 0.075 0.000 1.285 28 Y CB -0.328 38.180 38.460 0.080 0.000 1.166 28 Y HN 0.096 nan 8.280 nan 0.000 0.525 29 c N 2.500 121.235 118.600 0.224 0.000 2.595 29 c HA 0.590 5.160 4.570 0.000 0.000 0.374 29 c C 1.116 175.296 174.090 0.150 0.000 1.250 29 c CA 0.413 56.851 56.329 0.183 0.000 1.595 29 c CB -1.744 40.834 42.510 0.114 0.000 2.257 29 c HN 0.751 nan 8.230 nan 0.000 0.568 30 G N 2.428 111.333 108.800 0.175 0.000 2.315 30 G HA2 0.092 4.052 3.960 0.000 0.000 0.296 30 G HA3 0.092 4.052 3.960 0.000 0.000 0.296 30 G C -0.482 174.505 174.900 0.146 0.000 1.289 30 G CA -0.545 44.645 45.100 0.149 0.000 0.996 30 G HN 0.593 nan 8.290 nan 0.000 0.487 31 S N 1.041 116.812 115.700 0.119 0.000 2.555 31 S HA 0.504 4.974 4.470 0.000 0.000 0.293 31 S C 1.253 175.898 174.600 0.074 0.000 1.248 31 S CA 2.014 60.277 58.200 0.105 0.000 1.096 31 S CB -0.687 62.558 63.200 0.075 0.000 0.881 31 S HN 2.538 nan 8.310 nan 0.000 0.498 32 G N 3.328 112.187 108.800 0.098 0.000 2.698 32 G HA2 0.270 4.230 3.960 0.000 0.000 0.233 32 G HA3 0.270 4.230 3.960 0.000 0.000 0.233 32 G C 0.038 174.959 174.900 0.036 0.000 1.352 32 G CA -0.365 44.776 45.100 0.068 0.000 0.879 32 G HN 1.795 nan 8.290 nan 0.000 0.567 33 G N -2.159 106.602 108.800 -0.064 0.000 2.405 33 G HA2 0.765 4.725 3.960 0.000 0.000 0.303 33 G HA3 0.765 4.725 3.960 0.000 0.000 0.303 33 G C -0.555 174.075 174.900 -0.450 0.000 1.644 33 G CA 1.064 45.933 45.100 -0.386 0.000 0.899 33 G HN 2.790 nan 8.290 nan 0.000 0.667 34 S N -0.010 115.195 115.700 -0.824 0.000 2.615 34 S HA 1.007 5.477 4.470 0.000 0.000 0.268 34 S C 0.505 174.962 174.600 -0.237 0.000 1.146 34 S CA 0.417 58.438 58.200 -0.299 0.000 0.818 34 S CB 1.297 64.426 63.200 -0.118 0.000 1.111 34 S HN 2.992 nan 8.310 nan 0.000 0.465 35 G N 0.613 109.436 108.800 0.039 0.000 2.642 35 G HA2 0.024 3.984 3.960 0.000 0.000 0.231 35 G HA3 0.024 3.984 3.960 0.000 0.000 0.231 35 G C -0.353 174.674 174.900 0.211 0.000 1.338 35 G CA -0.272 44.873 45.100 0.076 0.000 0.883 35 G HN 1.659 nan 8.290 nan 0.000 0.570 36 T N 3.371 118.009 114.554 0.141 0.000 2.771 36 T HA 0.575 4.925 4.350 0.000 0.000 0.291 36 T C -2.007 172.797 174.700 0.173 0.000 0.954 36 T CA -0.408 61.780 62.100 0.147 0.000 1.045 36 T CB 1.506 70.417 68.868 0.073 0.000 0.917 36 T HN 0.555 nan 8.240 nan 0.000 0.484 37 P HA -0.006 nan 4.420 nan 0.000 0.266 37 P C 0.852 178.212 177.300 0.099 0.000 1.186 37 P CA -0.151 63.064 63.100 0.191 0.000 0.767 37 P CB 0.391 32.149 31.700 0.098 0.000 0.820 38 V N -1.776 118.185 119.914 0.079 0.000 3.542 38 V HA 0.299 4.419 4.120 0.000 0.000 0.296 38 V C -0.165 175.943 176.094 0.023 0.000 1.364 38 V CA 0.445 62.757 62.300 0.021 0.000 1.118 38 V CB -0.977 30.823 31.823 -0.038 0.000 0.972 38 V HN 0.687 nan 8.190 nan 0.000 0.430 39 D N -2.784 117.650 120.400 0.057 0.000 2.993 39 D HA 0.007 4.647 4.640 0.000 0.000 0.284 39 D C 0.596 176.930 176.300 0.055 0.000 1.172 39 D CA -0.001 54.031 54.000 0.054 0.000 0.729 39 D CB 0.660 41.501 40.800 0.067 0.000 1.270 39 D HN -0.016 nan 8.370 nan 0.000 0.436 40 E N -0.670 119.551 120.200 0.035 0.000 2.097 40 E HA -0.240 4.110 4.350 0.000 0.000 0.196 40 E C 1.787 178.393 176.600 0.009 0.000 1.000 40 E CA 1.386 57.800 56.400 0.023 0.000 0.804 40 E CB -0.015 29.698 29.700 0.021 0.000 0.740 40 E HN 0.392 nan 8.360 nan 0.000 0.454 41 L N 1.496 122.701 121.223 -0.031 0.000 2.079 41 L HA -0.172 4.168 4.340 0.000 0.000 0.210 41 L C 1.815 178.603 176.870 -0.137 0.000 1.081 41 L CA 2.223 56.960 54.840 -0.171 0.000 0.752 41 L CB -0.602 41.212 42.059 -0.409 0.000 0.896 41 L HN 0.120 nan 8.230 nan 0.000 0.433 42 D N -0.876 119.545 120.400 0.034 0.000 2.178 42 D HA -0.180 4.460 4.640 0.000 0.000 0.202 42 D C 2.364 178.719 176.300 0.092 0.000 0.974 42 D CA 0.843 54.925 54.000 0.137 0.000 0.841 42 D CB 0.051 40.977 40.800 0.210 0.000 0.953 42 D HN 0.272 nan 8.370 nan 0.000 0.478 43 R N -0.686 119.837 120.500 0.039 0.000 2.075 43 R HA -0.078 4.262 4.340 0.000 0.000 0.232 43 R C 2.345 178.653 176.300 0.014 0.000 1.126 43 R CA 1.281 57.375 56.100 -0.010 0.000 0.963 43 R CB -0.380 29.920 30.300 0.001 0.000 0.858 43 R HN 0.258 nan 8.270 nan 0.000 0.435 44 c N -0.466 118.180 118.600 0.077 0.000 2.413 44 c HA -0.183 4.387 4.570 0.000 0.000 0.276 44 c C 2.788 177.043 174.090 0.274 0.000 1.236 44 c CA 0.585 57.032 56.329 0.197 0.000 1.735 44 c CB -0.904 41.825 42.510 0.365 0.000 2.031 44 c HN 0.663 nan 8.230 nan 0.000 0.474 45 c N -0.213 118.541 118.600 0.256 0.000 2.432 45 c HA -0.108 4.462 4.570 0.000 0.000 0.282 45 c C 2.682 176.891 174.090 0.198 0.000 1.388 45 c CA 0.876 57.385 56.329 0.300 0.000 1.777 45 c CB -1.655 41.007 42.510 0.253 0.000 1.882 45 c HN 0.702 nan 8.230 nan 0.000 0.520 46 Q N 1.133 120.926 119.800 -0.010 0.000 2.046 46 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 46 Q C 2.348 178.263 176.000 -0.142 0.000 0.975 46 Q CA 2.239 57.829 55.803 -0.355 0.000 0.836 46 Q CB -0.062 28.222 28.738 -0.757 0.000 0.896 46 Q HN 0.618 nan 8.270 nan 0.000 0.428 47 V N -1.632 118.250 119.914 -0.053 0.000 2.667 47 V HA -0.173 3.947 4.120 0.000 0.000 0.252 47 V C 2.239 178.355 176.094 0.036 0.000 1.065 47 V CA 2.041 64.333 62.300 -0.013 0.000 1.083 47 V CB -0.789 31.031 31.823 -0.006 0.000 0.692 47 V HN 0.493 nan 8.190 nan 0.000 0.468 48 H N 0.452 119.509 119.070 -0.022 0.000 2.389 48 H HA -0.131 4.425 4.556 0.000 0.000 0.299 48 H C 1.974 177.260 175.328 -0.069 0.000 1.081 48 H CA 2.089 58.097 56.048 -0.067 0.000 1.345 48 H CB 0.019 29.735 29.762 -0.075 0.000 1.393 48 H HN 0.461 nan 8.280 nan 0.000 0.520 49 D N 0.065 120.483 120.400 0.031 0.000 2.117 49 D HA -0.123 4.517 4.640 0.000 0.000 0.197 49 D C 1.940 178.276 176.300 0.060 0.000 0.987 49 D CA 1.035 55.061 54.000 0.043 0.000 0.829 49 D CB -0.348 40.561 40.800 0.182 0.000 0.961 49 D HN 0.517 nan 8.370 nan 0.000 0.460 50 N N -0.655 118.071 118.700 0.044 0.000 2.188 50 N HA -0.130 4.610 4.740 0.000 0.000 0.184 50 N C 1.780 177.335 175.510 0.074 0.000 1.018 50 N CA 0.524 53.607 53.050 0.054 0.000 0.858 50 N CB -0.059 38.444 38.487 0.026 0.000 0.989 50 N HN 0.179 nan 8.380 nan 0.000 0.426 51 c N 0.248 118.880 118.600 0.054 0.000 2.440 51 c HA -0.087 4.483 4.570 0.000 0.000 0.278 51 c C 2.306 176.511 174.090 0.192 0.000 1.295 51 c CA 0.482 56.882 56.329 0.118 0.000 1.738 51 c CB -1.282 41.218 42.510 -0.017 0.000 1.987 51 c HN 0.434 nan 8.230 nan 0.000 0.492 52 Y N 0.998 121.194 120.300 -0.173 0.000 2.293 52 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 52 Y C 2.814 178.675 175.900 -0.065 0.000 1.137 52 Y CA 1.915 59.903 58.100 -0.187 0.000 1.202 52 Y CB -1.010 37.276 38.460 -0.291 0.000 0.990 52 Y HN 0.306 nan 8.280 nan 0.000 0.537 53 T N -0.546 114.090 114.554 0.136 0.000 2.857 53 T HA -0.162 4.188 4.350 0.000 0.000 0.266 53 T C 1.795 176.507 174.700 0.020 0.000 1.048 53 T CA 1.332 63.486 62.100 0.089 0.000 1.139 53 T CB -0.081 68.842 68.868 0.093 0.000 0.874 53 T HN 0.402 nan 8.240 nan 0.000 0.455 54 Q N 0.390 120.200 119.800 0.016 0.000 2.137 54 Q HA 0.127 4.467 4.340 0.000 0.000 0.198 54 Q C 2.689 178.520 176.000 -0.281 0.000 0.960 54 Q CA 1.065 56.823 55.803 -0.075 0.000 0.847 54 Q CB -0.198 28.559 28.738 0.031 0.000 0.915 54 Q HN 0.509 nan 8.270 nan 0.000 0.448 55 A N 1.087 123.752 122.820 -0.258 0.000 2.019 55 A HA -0.215 4.105 4.320 0.000 0.000 0.219 55 A C 1.837 179.259 177.584 -0.271 0.000 1.164 55 A CA 1.177 52.974 52.037 -0.401 0.000 0.644 55 A CB -0.312 18.575 19.000 -0.189 0.000 0.805 55 A HN 0.346 nan 8.150 nan 0.000 0.449 56 Q N -0.577 119.127 119.800 -0.159 0.000 2.436 56 Q HA -0.157 4.183 4.340 0.000 0.000 0.209 56 Q C 1.717 177.659 176.000 -0.095 0.000 0.965 56 Q CA 1.175 56.926 55.803 -0.087 0.000 0.910 56 Q CB -0.099 28.638 28.738 -0.002 0.000 0.980 56 Q HN 1.006 nan 8.270 nan 0.000 0.491 57 Q N -0.130 119.586 119.800 -0.139 0.000 2.246 57 Q HA 0.173 4.513 4.340 0.000 0.000 0.202 57 Q C 0.031 175.941 176.000 -0.149 0.000 0.883 57 Q CA -0.085 55.646 55.803 -0.121 0.000 0.952 57 Q CB 0.303 28.977 28.738 -0.106 0.000 1.078 57 Q HN 0.212 nan 8.270 nan 0.000 0.493 58 L N 1.302 122.413 121.223 -0.188 0.000 2.360 58 L HA 0.333 4.673 4.340 0.000 0.000 0.271 58 L C 0.423 177.227 176.870 -0.110 0.000 1.057 58 L CA -0.790 53.944 54.840 -0.177 0.000 0.803 58 L CB 1.745 43.661 42.059 -0.238 0.000 1.207 58 L HN 0.093 nan 8.230 nan 0.000 0.445 59 T N 0.987 115.492 114.554 -0.080 0.000 2.888 59 T HA 0.048 4.398 4.350 0.000 0.000 0.301 59 T C 0.463 175.136 174.700 -0.044 0.000 1.001 59 T CA 0.188 62.257 62.100 -0.053 0.000 1.147 59 T CB -0.115 68.729 68.868 -0.040 0.000 0.931 59 T HN 0.719 nan 8.240 nan 0.000 0.541 60 E N 1.174 121.354 120.200 -0.034 0.000 2.360 60 E HA -0.179 4.171 4.350 0.000 0.000 0.238 60 E C -0.048 176.536 176.600 -0.027 0.000 1.186 60 E CA 0.250 56.636 56.400 -0.023 0.000 0.719 60 E CB -1.930 27.762 29.700 -0.014 0.000 1.236 60 E HN 0.619 nan 8.360 nan 0.000 0.386 68 P HA -0.035 nan 4.420 nan 0.000 0.230 68 P C 0.724 177.654 177.300 -0.616 0.000 1.158 68 P CA 0.829 63.481 63.100 -0.747 0.000 0.769 68 P CB -0.195 30.512 31.700 -1.655 0.000 0.807 69 Y N -0.200 120.006 120.300 -0.157 0.000 2.286 69 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 69 Y C 3.074 178.797 175.900 -0.296 0.000 1.124 69 Y CA 1.375 59.432 58.100 -0.073 0.000 1.178 69 Y CB -0.859 37.597 38.460 -0.007 0.000 1.010 69 Y HN 0.013 nan 8.280 nan 0.000 0.536 70 S N -0.511 115.148 115.700 -0.070 0.000 2.506 70 S HA 0.050 4.520 4.470 0.000 0.000 0.230 70 S C 0.758 175.346 174.600 -0.020 0.000 1.066 70 S CA -0.308 57.814 58.200 -0.130 0.000 0.940 70 S CB -0.165 63.030 63.200 -0.008 0.000 0.818 70 S HN 0.081 nan 8.310 nan 0.000 0.518 71 K N 3.148 123.542 120.400 -0.011 0.000 2.466 71 K HA -0.019 4.301 4.320 0.000 0.000 0.278 71 K C -0.381 176.244 176.600 0.041 0.000 1.048 71 K CA 0.405 56.709 56.287 0.028 0.000 1.088 71 K CB 0.265 32.777 32.500 0.020 0.000 0.884 71 K HN 0.233 nan 8.250 nan 0.000 0.478 72 R N 4.591 125.116 120.500 0.042 0.000 2.312 72 R HA 0.241 4.581 4.340 0.000 0.000 0.311 72 R C -0.485 175.810 176.300 -0.010 0.000 1.004 72 R CA -0.733 55.336 56.100 -0.052 0.000 0.902 72 R CB 0.485 30.778 30.300 -0.012 0.000 1.073 72 R HN 0.624 nan 8.270 nan 0.000 0.457 73 Y N -1.516 118.847 120.300 0.104 0.000 2.630 73 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 73 Y C -0.159 175.834 175.900 0.155 0.000 1.051 73 Y CA -1.712 56.446 58.100 0.097 0.000 1.121 73 Y CB 1.032 39.531 38.460 0.064 0.000 1.299 73 Y HN 0.408 nan 8.280 nan 0.000 0.498 74 S N 1.555 117.519 115.700 0.439 0.000 2.429 74 S HA 0.658 5.128 4.470 0.000 0.000 0.302 74 S C -1.437 173.414 174.600 0.419 0.000 1.115 74 S CA -0.413 57.989 58.200 0.338 0.000 1.095 74 S CB -0.484 62.815 63.200 0.164 0.000 0.987 74 S HN 0.740 nan 8.310 nan 0.000 0.474 75 Y N 1.734 122.162 120.300 0.213 0.000 2.644 75 Y HA 0.829 5.379 4.550 0.000 0.000 0.338 75 Y C -1.285 174.673 175.900 0.098 0.000 1.119 75 Y CA -1.487 56.699 58.100 0.143 0.000 1.060 75 Y CB 0.878 39.456 38.460 0.196 0.000 1.294 75 Y HN 0.510 nan 8.280 nan 0.000 0.472 76 D N 0.239 120.573 120.400 -0.111 0.000 2.732 76 D HA 0.478 5.118 4.640 0.000 0.000 0.229 76 D C -1.877 174.392 176.300 -0.051 0.000 1.152 76 D CA -0.327 53.543 54.000 -0.218 0.000 0.854 76 D CB 2.211 42.954 40.800 -0.094 0.000 1.590 76 D HN 0.986 nan 8.370 nan 0.000 0.468 77 c N 2.867 121.422 118.600 -0.075 0.000 2.316 77 c HA 0.784 5.354 4.570 0.000 0.000 0.324 77 c C -0.973 173.119 174.090 0.003 0.000 1.226 77 c CA -0.289 56.058 56.329 0.030 0.000 1.450 77 c CB -0.478 42.081 42.510 0.082 0.000 2.123 77 c HN 0.474 nan 8.230 nan 0.000 0.454 78 S N 4.686 120.393 115.700 0.012 0.000 2.718 78 S HA 0.407 4.877 4.470 0.000 0.000 0.294 78 S C -0.405 174.202 174.600 0.010 0.000 1.157 78 S CA -0.286 57.917 58.200 0.004 0.000 1.121 78 S CB 0.512 63.711 63.200 -0.002 0.000 1.015 78 S HN 0.904 nan 8.310 nan 0.000 0.479 79 E N 1.654 121.860 120.200 0.011 0.000 2.271 79 E HA -0.213 4.137 4.350 0.000 0.000 0.223 79 E C 0.758 177.367 176.600 0.015 0.000 1.223 79 E CA 0.477 56.884 56.400 0.012 0.000 0.704 79 E CB -1.570 28.134 29.700 0.007 0.000 1.194 79 E HN 1.224 nan 8.360 nan 0.000 0.375 80 G N 0.070 108.883 108.800 0.022 0.000 2.179 80 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 80 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 80 G C 0.133 175.047 174.900 0.023 0.000 1.010 80 G CA 0.793 45.907 45.100 0.024 0.000 0.736 80 G HN 0.337 nan 8.290 nan 0.000 0.513 81 T N 1.212 115.782 114.554 0.027 0.000 2.841 81 T HA 0.614 4.964 4.350 0.000 0.000 0.285 81 T C -0.014 174.711 174.700 0.042 0.000 0.991 81 T CA -0.766 61.349 62.100 0.024 0.000 0.966 81 T CB 1.934 70.811 68.868 0.014 0.000 0.962 81 T HN 0.140 nan 8.240 nan 0.000 0.438 82 L N 2.396 123.646 121.223 0.046 0.000 2.379 82 L HA 0.757 5.097 4.340 0.000 0.000 0.269 82 L C 0.680 177.583 176.870 0.054 0.000 1.084 82 L CA -0.092 54.797 54.840 0.081 0.000 0.802 82 L CB 1.334 43.436 42.059 0.071 0.000 1.175 82 L HN 0.688 nan 8.230 nan 0.000 0.448 83 T N 1.122 115.727 114.554 0.086 0.000 3.105 83 T HA 0.320 4.670 4.350 0.000 0.000 0.321 83 T C -1.249 173.491 174.700 0.067 0.000 1.135 83 T CA -0.334 61.793 62.100 0.045 0.000 1.053 83 T CB 0.695 69.580 68.868 0.029 0.000 1.133 83 T HN 0.595 nan 8.240 nan 0.000 0.463 84 c N 6.138 124.741 118.600 0.006 0.000 2.256 84 c HA 0.448 5.018 4.570 0.000 0.000 0.333 84 c C 0.876 174.976 174.090 0.017 0.000 1.183 84 c CA -0.889 55.435 56.329 -0.008 0.000 1.692 84 c CB -0.967 41.477 42.510 -0.110 0.000 2.274 84 c HN 0.817 nan 8.230 nan 0.000 0.509 85 K N 2.024 122.459 120.400 0.058 0.000 2.344 85 K HA 0.184 4.504 4.320 0.000 0.000 0.260 85 K C 1.230 177.850 176.600 0.032 0.000 0.988 85 K CA 0.086 56.398 56.287 0.043 0.000 0.909 85 K CB 0.399 32.931 32.500 0.054 0.000 0.968 85 K HN 0.735 nan 8.250 nan 0.000 0.505 86 A N 1.761 124.594 122.820 0.023 0.000 2.125 86 A HA -0.147 4.173 4.320 0.000 0.000 0.219 86 A C 1.047 178.646 177.584 0.024 0.000 1.156 86 A CA 1.771 53.819 52.037 0.018 0.000 0.671 86 A CB -0.437 18.570 19.000 0.012 0.000 0.794 86 A HN 0.820 nan 8.150 nan 0.000 0.459 87 D N -0.698 119.723 120.400 0.035 0.000 2.340 87 D HA 0.015 4.655 4.640 0.000 0.000 0.217 87 D C -0.267 176.063 176.300 0.050 0.000 1.081 87 D CA -0.347 53.675 54.000 0.038 0.000 0.842 87 D CB -0.560 40.263 40.800 0.037 0.000 0.934 87 D HN 0.153 nan 8.370 nan 0.000 0.511 88 N N 1.975 120.710 118.700 0.058 0.000 2.508 88 N HA 0.102 4.842 4.740 0.000 0.000 0.264 88 N C 0.128 175.669 175.510 0.053 0.000 1.216 88 N CA 0.004 53.097 53.050 0.072 0.000 0.943 88 N CB 1.051 39.584 38.487 0.077 0.000 1.113 88 N HN 0.345 nan 8.380 nan 0.000 0.447 89 D N -0.835 119.598 120.400 0.056 0.000 2.506 89 D HA 0.088 4.728 4.640 0.000 0.000 0.272 89 D C 0.979 177.305 176.300 0.043 0.000 1.214 89 D CA -0.482 53.542 54.000 0.041 0.000 1.067 89 D CB 0.567 41.388 40.800 0.035 0.000 1.117 89 D HN 0.479 nan 8.370 nan 0.000 0.578 90 E N -0.827 119.392 120.200 0.031 0.000 2.086 90 E HA -0.312 4.038 4.350 0.000 0.000 0.205 90 E C 1.808 178.434 176.600 0.042 0.000 1.027 90 E CA 2.209 58.626 56.400 0.030 0.000 0.830 90 E CB -0.471 29.231 29.700 0.003 0.000 0.751 90 E HN 0.538 nan 8.360 nan 0.000 0.456 91 c N -0.277 118.338 118.600 0.025 0.000 2.489 91 c HA 0.143 4.714 4.570 0.000 0.000 0.279 91 c C 2.847 176.979 174.090 0.071 0.000 1.266 91 c CA 1.181 57.523 56.329 0.021 0.000 1.707 91 c CB -1.325 41.181 42.510 -0.008 0.000 2.059 91 c HN 0.614 nan 8.230 nan 0.000 0.481 92 A N 0.820 123.693 122.820 0.088 0.000 1.892 92 A HA -0.008 4.312 4.320 0.000 0.000 0.218 92 A C 2.513 180.149 177.584 0.087 0.000 1.188 92 A CA 2.673 54.800 52.037 0.150 0.000 0.631 92 A CB -1.389 17.714 19.000 0.171 0.000 0.822 92 A HN 0.941 nan 8.150 nan 0.000 0.447 93 A N -1.616 121.238 122.820 0.056 0.000 1.908 93 A HA -0.100 4.220 4.320 0.000 0.000 0.218 93 A C 2.088 179.647 177.584 -0.040 0.000 1.181 93 A CA 1.784 53.819 52.037 -0.004 0.000 0.627 93 A CB -0.693 18.320 19.000 0.021 0.000 0.818 93 A HN 0.657 nan 8.150 nan 0.000 0.445 94 F N 0.315 120.202 119.950 -0.105 0.000 2.163 94 F HA -0.081 4.446 4.527 0.000 0.000 0.297 94 F C 2.253 177.943 175.800 -0.183 0.000 1.094 94 F CA 1.690 59.614 58.000 -0.128 0.000 1.290 94 F CB -0.092 38.843 39.000 -0.108 0.000 1.017 94 F HN 0.020 nan 8.300 nan 0.000 0.483 95 V N -1.066 118.883 119.914 0.058 0.000 2.515 95 V HA -0.307 3.813 4.120 0.000 0.000 0.250 95 V C 2.659 178.588 176.094 -0.276 0.000 1.058 95 V CA 1.649 63.897 62.300 -0.088 0.000 1.064 95 V CB -0.980 30.830 31.823 -0.022 0.000 0.675 95 V HN 0.673 nan 8.190 nan 0.000 0.461 96 c N 0.153 118.445 118.600 -0.514 0.000 2.446 96 c HA -0.162 4.408 4.570 0.000 0.000 0.277 96 c C 2.628 176.363 174.090 -0.592 0.000 1.275 96 c CA 1.370 57.049 56.329 -1.082 0.000 1.727 96 c CB -0.987 40.932 42.510 -0.985 0.000 2.010 96 c HN 0.698 nan 8.230 nan 0.000 0.486 97 D N -0.497 119.647 120.400 -0.427 0.000 2.178 97 D HA -0.112 4.528 4.640 0.000 0.000 0.202 97 D C 2.132 178.228 176.300 -0.340 0.000 0.974 97 D CA 1.397 55.178 54.000 -0.364 0.000 0.841 97 D CB -0.101 40.461 40.800 -0.396 0.000 0.953 97 D HN 0.578 nan 8.370 nan 0.000 0.478 98 c N 0.915 119.303 118.600 -0.352 0.000 2.436 98 c HA -0.134 4.436 4.570 0.000 0.000 0.277 98 c C 2.297 176.298 174.090 -0.148 0.000 1.241 98 c CA 0.675 56.861 56.329 -0.238 0.000 1.721 98 c CB -0.852 41.554 42.510 -0.172 0.000 2.043 98 c HN 0.401 nan 8.230 nan 0.000 0.472 99 D N -0.006 120.240 120.400 -0.256 0.000 2.117 99 D HA -0.127 4.513 4.640 0.000 0.000 0.197 99 D C 2.270 178.424 176.300 -0.245 0.000 0.987 99 D CA 0.997 54.697 54.000 -0.500 0.000 0.829 99 D CB -0.540 40.033 40.800 -0.379 0.000 0.961 99 D HN 0.489 nan 8.370 nan 0.000 0.460 100 R N 0.658 121.028 120.500 -0.217 0.000 2.073 100 R HA -0.103 4.237 4.340 0.000 0.000 0.234 100 R C 2.044 178.263 176.300 -0.135 0.000 1.134 100 R CA 1.069 57.078 56.100 -0.151 0.000 0.952 100 R CB -0.241 29.962 30.300 -0.162 0.000 0.850 100 R HN 0.021 nan 8.270 nan 0.000 0.433 101 V N 1.029 120.855 119.914 -0.146 0.000 2.407 101 V HA -0.193 3.927 4.120 0.000 0.000 0.248 101 V C 2.444 178.462 176.094 -0.126 0.000 1.055 101 V CA 1.841 64.071 62.300 -0.116 0.000 1.049 101 V CB -0.602 31.155 31.823 -0.110 0.000 0.662 101 V HN 0.555 nan 8.190 nan 0.000 0.455 102 A N 0.049 122.759 122.820 -0.183 0.000 1.872 102 A HA 0.013 4.333 4.320 0.000 0.000 0.214 102 A C 2.442 179.627 177.584 -0.666 0.000 1.187 102 A CA 1.688 53.493 52.037 -0.387 0.000 0.614 102 A CB -0.778 17.868 19.000 -0.590 0.000 0.826 102 A HN 0.531 nan 8.150 nan 0.000 0.442 103 A N 0.008 122.582 122.820 -0.410 0.000 1.940 103 A HA -0.114 4.206 4.320 0.000 0.000 0.219 103 A C 2.110 179.557 177.584 -0.229 0.000 1.176 103 A CA 1.634 53.439 52.037 -0.385 0.000 0.631 103 A CB -0.606 18.309 19.000 -0.142 0.000 0.814 103 A HN 0.514 nan 8.150 nan 0.000 0.446 104 I N -1.324 119.160 120.570 -0.143 0.000 2.233 104 I HA -0.244 3.926 4.170 0.000 0.000 0.243 104 I C 2.668 178.770 176.117 -0.026 0.000 1.093 104 I CA 1.070 62.331 61.300 -0.066 0.000 1.380 104 I CB -0.493 37.476 38.000 -0.052 0.000 1.067 104 I HN 0.529 nan 8.210 nan 0.000 0.413 105 c N 1.032 119.617 118.600 -0.024 0.000 2.413 105 c HA -0.219 4.351 4.570 0.000 0.000 0.276 105 c C 2.832 177.037 174.090 0.193 0.000 1.248 105 c CA 0.785 57.157 56.329 0.071 0.000 1.742 105 c CB -1.083 41.482 42.510 0.091 0.000 2.017 105 c HN 0.420 nan 8.230 nan 0.000 0.481 106 F N 1.719 121.594 119.950 -0.126 0.000 2.171 106 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 106 F C 2.596 178.327 175.800 -0.114 0.000 1.090 106 F CA 1.030 58.917 58.000 -0.187 0.000 1.293 106 F CB -1.556 37.181 39.000 -0.439 0.000 1.013 106 F HN 0.300 nan 8.300 nan 0.000 0.486 107 A N -0.113 122.766 122.820 0.099 0.000 1.972 107 A HA -0.031 4.289 4.320 0.000 0.000 0.219 107 A C 2.451 180.067 177.584 0.053 0.000 1.169 107 A CA 1.753 53.821 52.037 0.052 0.000 0.635 107 A CB -1.323 17.686 19.000 0.016 0.000 0.810 107 A HN 0.374 nan 8.150 nan 0.000 0.446 108 G N -1.584 107.248 108.800 0.053 0.000 3.088 108 G HA2 0.452 4.412 3.960 0.000 0.000 0.217 108 G HA3 0.452 4.412 3.960 0.000 0.000 0.217 108 G C 0.398 175.325 174.900 0.046 0.000 1.159 108 G CA 0.629 45.754 45.100 0.043 0.000 0.760 108 G HN 0.749 nan 8.290 nan 0.000 0.550 109 A N 0.949 123.802 122.820 0.055 0.000 2.290 109 A HA 0.744 5.064 4.320 0.000 0.000 0.310 109 A C -2.409 175.206 177.584 0.052 0.000 1.202 109 A CA -1.272 50.789 52.037 0.039 0.000 0.837 109 A CB 0.950 19.956 19.000 0.011 0.000 1.139 109 A HN 0.106 nan 8.150 nan 0.000 0.509 110 P HA 0.138 nan 4.420 nan 0.000 0.269 110 P C -1.152 176.209 177.300 0.101 0.000 1.215 110 P CA 0.310 63.456 63.100 0.077 0.000 0.780 110 P CB 0.200 31.935 31.700 0.059 0.000 0.898 111 Y N 2.530 122.834 120.300 0.006 0.000 2.417 111 Y HA 0.299 4.849 4.550 0.000 0.000 0.336 111 Y C -0.269 175.682 175.900 0.085 0.000 0.961 111 Y CA -0.549 57.552 58.100 0.002 0.000 1.215 111 Y CB 0.314 38.747 38.460 -0.044 0.000 1.120 111 Y HN 0.246 nan 8.280 nan 0.000 0.499 112 N N 6.650 125.347 118.700 -0.005 0.000 2.439 112 N HA 0.147 4.887 4.740 0.000 0.000 0.249 112 N C 0.562 175.987 175.510 -0.140 0.000 1.003 112 N CA -0.228 52.813 53.050 -0.014 0.000 0.942 112 N CB 1.655 40.129 38.487 -0.021 0.000 1.115 112 N HN 0.726 nan 8.380 nan 0.000 0.505 113 K N 1.285 121.663 120.400 -0.036 0.000 2.032 113 K HA -0.199 4.121 4.320 0.000 0.000 0.209 113 K C 1.209 177.717 176.600 -0.153 0.000 1.048 113 K CA 1.402 57.660 56.287 -0.047 0.000 0.927 113 K CB 0.176 32.704 32.500 0.047 0.000 0.712 113 K HN 0.469 nan 8.250 nan 0.000 0.441 114 E N 0.839 120.959 120.200 -0.134 0.000 2.396 114 E HA -0.185 4.165 4.350 0.000 0.000 0.200 114 E C 0.741 177.191 176.600 -0.250 0.000 1.023 114 E CA 1.186 57.495 56.400 -0.152 0.000 0.857 114 E CB -0.491 29.145 29.700 -0.106 0.000 0.775 114 E HN 0.206 nan 8.360 nan 0.000 0.525 115 N N 0.173 118.629 118.700 -0.406 0.000 2.280 115 N HA 0.176 4.916 4.740 0.000 0.000 0.192 115 N C -0.164 174.814 175.510 -0.886 0.000 1.109 115 N CA -0.031 52.626 53.050 -0.655 0.000 0.855 115 N CB 0.246 38.220 38.487 -0.855 0.000 0.974 115 N HN 0.274 nan 8.380 nan 0.000 0.482 116 I N 1.134 121.338 120.570 -0.609 0.000 2.529 116 I HA -0.007 4.163 4.170 0.000 0.000 0.284 116 I C 0.995 176.927 176.117 -0.309 0.000 1.082 116 I CA -0.205 60.828 61.300 -0.446 0.000 1.406 116 I CB 0.327 38.173 38.000 -0.257 0.000 1.405 116 I HN 0.228 nan 8.210 nan 0.000 0.548 117 N N 5.665 124.207 118.700 -0.263 0.000 2.669 117 N HA -0.184 4.556 4.740 0.000 0.000 0.266 117 N C -0.347 175.065 175.510 -0.163 0.000 1.024 117 N CA -0.098 52.843 53.050 -0.183 0.000 0.766 117 N CB -0.309 38.087 38.487 -0.151 0.000 0.898 117 N HN 0.601 nan 8.380 nan 0.000 0.548 118 I N -2.253 118.207 120.570 -0.184 0.000 3.244 118 I HA 0.340 4.510 4.170 0.000 0.000 0.314 118 I C 0.531 176.582 176.117 -0.110 0.000 1.043 118 I CA -0.664 60.544 61.300 -0.153 0.000 1.099 118 I CB 0.529 38.424 38.000 -0.175 0.000 1.449 118 I HN -0.030 nan 8.210 nan 0.000 0.625 119 D N 1.601 121.946 120.400 -0.091 0.000 2.422 119 D HA 0.100 4.740 4.640 0.000 0.000 0.227 119 D C 1.191 177.447 176.300 -0.073 0.000 1.190 119 D CA -0.023 53.935 54.000 -0.070 0.000 0.905 119 D CB 0.746 41.512 40.800 -0.056 0.000 1.034 119 D HN 0.720 nan 8.370 nan 0.000 0.507 120 T N -0.636 113.873 114.554 -0.075 0.000 2.951 120 T HA -0.190 4.160 4.350 0.000 0.000 0.268 120 T C 1.809 176.469 174.700 -0.066 0.000 1.073 120 T CA 1.419 63.470 62.100 -0.081 0.000 1.134 120 T CB -0.556 68.260 68.868 -0.086 0.000 0.884 120 T HN 0.378 nan 8.240 nan 0.000 0.479 121 T N 0.071 114.594 114.554 -0.051 0.000 3.051 121 T HA -0.045 4.305 4.350 0.000 0.000 0.269 121 T C 1.899 176.577 174.700 -0.037 0.000 1.127 121 T CA 1.499 63.575 62.100 -0.040 0.000 1.107 121 T CB -0.700 68.150 68.868 -0.030 0.000 0.898 121 T HN 0.686 nan 8.240 nan 0.000 0.517 122 T N -2.141 112.388 114.554 -0.041 0.000 3.010 122 T HA 0.309 4.659 4.350 0.000 0.000 0.252 122 T C 1.787 176.463 174.700 -0.039 0.000 0.963 122 T CA -0.480 61.599 62.100 -0.036 0.000 0.952 122 T CB -0.123 68.726 68.868 -0.033 0.000 1.182 122 T HN 0.229 nan 8.240 nan 0.000 0.495 123 R N 0.155 120.625 120.500 -0.050 0.000 2.317 123 R HA 0.411 4.751 4.340 0.000 0.000 0.208 123 R C -0.434 175.834 176.300 -0.053 0.000 0.914 123 R CA -0.010 56.059 56.100 -0.052 0.000 1.060 123 R CB -0.180 30.081 30.300 -0.066 0.000 1.015 123 R HN 0.454 nan 8.270 nan 0.000 0.498 124 c N 0.000 118.564 118.600 -0.060 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.286 56.329 -0.071 0.000 1.963 124 c CB 0.000 42.433 42.510 -0.129 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568