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_C 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 0.000 175.375 175.328 0.079 0.000 0.993 1 H CA 0.000 55.979 56.048 -0.114 0.000 1.023 1 H CB 0.000 29.666 29.762 -0.160 0.000 1.292 2 L N 3.356 124.622 121.223 0.072 0.000 2.079 2 L HA -0.121 4.219 4.340 0.000 0.000 0.210 2 L C 2.582 179.736 176.870 0.473 0.000 1.081 2 L CA 1.661 56.718 54.840 0.362 0.000 0.752 2 L CB -0.644 41.569 42.059 0.258 0.000 0.896 2 L HN 0.535 nan 8.230 nan 0.000 0.433 3 V N -0.939 119.391 119.914 0.693 0.000 2.427 3 V HA -0.297 3.823 4.120 0.000 0.000 0.248 3 V C 2.383 178.600 176.094 0.205 0.000 1.051 3 V CA 1.618 64.109 62.300 0.319 0.000 1.048 3 V CB -0.388 31.461 31.823 0.043 0.000 0.666 3 V HN 0.579 nan 8.190 nan 0.000 0.456 4 Q N -1.244 118.653 119.800 0.162 0.000 2.187 4 Q HA -0.109 4.231 4.340 0.000 0.000 0.199 4 Q C 2.145 178.217 176.000 0.120 0.000 0.957 4 Q CA 1.426 57.251 55.803 0.036 0.000 0.857 4 Q CB -0.210 28.329 28.738 -0.330 0.000 0.929 4 Q HN 0.710 nan 8.270 nan 0.000 0.453 5 F N 1.973 121.969 119.950 0.076 0.000 2.171 5 F HA -0.264 4.263 4.527 0.000 0.000 0.300 5 F C 1.965 177.782 175.800 0.029 0.000 1.090 5 F CA 1.115 59.147 58.000 0.054 0.000 1.293 5 F CB 0.120 39.193 39.000 0.122 0.000 1.013 5 F HN 0.112 nan 8.300 nan 0.000 0.486 6 N N 0.349 119.095 118.700 0.077 0.000 2.120 6 N HA -0.118 4.622 4.740 0.000 0.000 0.188 6 N C 2.006 177.546 175.510 0.050 0.000 1.024 6 N CA 1.596 54.659 53.050 0.021 0.000 0.852 6 N CB -0.672 37.929 38.487 0.190 0.000 1.003 6 N HN 0.302 nan 8.380 nan 0.000 0.424 7 G N 0.160 109.033 108.800 0.122 0.000 2.402 7 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 7 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 7 G C 1.494 176.499 174.900 0.176 0.000 1.162 7 G CA 0.663 45.876 45.100 0.189 0.000 0.777 7 G HN 0.266 nan 8.290 nan 0.000 0.539 8 M N 0.003 119.661 119.600 0.097 0.000 2.086 8 M HA 0.023 4.503 4.480 0.000 0.000 0.261 8 M C 2.612 178.900 176.300 -0.020 0.000 1.067 8 M CA 1.276 56.618 55.300 0.071 0.000 1.116 8 M CB -0.434 32.165 32.600 -0.002 0.000 1.348 8 M HN 0.185 nan 8.290 nan 0.000 0.407 9 I N -0.560 119.912 120.570 -0.163 0.000 2.208 9 I HA -0.306 3.864 4.170 0.000 0.000 0.245 9 I C 2.505 178.586 176.117 -0.060 0.000 1.097 9 I CA 1.366 62.530 61.300 -0.226 0.000 1.363 9 I CB -0.479 37.294 38.000 -0.379 0.000 1.051 9 I HN 0.281 nan 8.210 nan 0.000 0.413 10 R N -0.271 120.231 120.500 0.003 0.000 2.323 10 R HA -0.082 4.258 4.340 0.000 0.000 0.198 10 R C 2.246 178.575 176.300 0.049 0.000 0.988 10 R CA 0.507 56.633 56.100 0.043 0.000 1.041 10 R CB -0.197 30.145 30.300 0.070 0.000 0.926 10 R HN 0.498 nan 8.270 nan 0.000 0.476 11 c N -0.194 118.439 118.600 0.056 0.000 2.505 11 c HA 0.007 4.577 4.570 0.000 0.000 0.279 11 c C 2.726 176.838 174.090 0.037 0.000 1.316 11 c CA 1.420 57.790 56.329 0.069 0.000 1.720 11 c CB -0.489 42.094 42.510 0.123 0.000 2.050 11 c HN 0.606 nan 8.230 nan 0.000 0.493 12 T N -1.496 113.066 114.554 0.014 0.000 3.035 12 T HA 0.275 4.625 4.350 0.000 0.000 0.259 12 T C 0.665 175.367 174.700 0.003 0.000 1.078 12 T CA 0.646 62.746 62.100 0.001 0.000 1.132 12 T CB -0.285 68.569 68.868 -0.023 0.000 0.900 12 T HN 0.482 nan 8.240 nan 0.000 0.480 13 I N 2.008 122.582 120.570 0.005 0.000 2.668 13 I HA 0.327 4.497 4.170 0.000 0.000 0.276 13 I C -2.273 173.858 176.117 0.023 0.000 1.139 13 I CA -2.486 58.825 61.300 0.017 0.000 1.133 13 I CB 2.082 40.104 38.000 0.037 0.000 1.327 13 I HN -0.117 nan 8.210 nan 0.000 0.520 14 P HA -0.162 nan 4.420 nan 0.000 0.216 14 P C 1.628 178.936 177.300 0.013 0.000 1.150 14 P CA 1.165 64.277 63.100 0.020 0.000 0.843 14 P CB 0.269 31.979 31.700 0.017 0.000 0.787 15 G N -1.001 107.799 108.800 -0.000 0.000 2.920 15 G HA2 -0.008 3.952 3.960 0.000 0.000 0.208 15 G HA3 -0.008 3.952 3.960 0.000 0.000 0.208 15 G C 0.384 175.261 174.900 -0.039 0.000 1.159 15 G CA 0.115 45.206 45.100 -0.016 0.000 0.784 15 G HN 0.397 nan 8.290 nan 0.000 0.535 16 S N -0.413 115.273 115.700 -0.024 0.000 2.610 16 S HA 0.608 5.078 4.470 0.000 0.000 0.273 16 S C -0.135 174.439 174.600 -0.043 0.000 1.274 16 S CA -0.682 57.487 58.200 -0.051 0.000 1.023 16 S CB 1.679 64.920 63.200 0.069 0.000 0.962 16 S HN 0.051 nan 8.310 nan 0.000 0.523 17 I N 2.882 123.373 120.570 -0.132 0.000 2.833 17 I HA 0.262 4.432 4.170 0.000 0.000 0.286 17 I C -2.051 173.873 176.117 -0.322 0.000 1.287 17 I CA -2.265 58.926 61.300 -0.182 0.000 1.046 17 I CB 1.476 39.334 38.000 -0.236 0.000 1.612 17 I HN 0.488 nan 8.210 nan 0.000 0.585 18 P HA -0.249 nan 4.420 nan 0.000 0.216 18 P C 1.644 178.952 177.300 0.014 0.000 1.167 18 P CA 1.867 65.007 63.100 0.066 0.000 0.914 18 P CB -0.170 31.611 31.700 0.135 0.000 0.793 19 W N -1.374 120.011 121.300 0.142 0.000 2.389 19 W HA -0.137 4.523 4.660 0.000 0.000 0.267 19 W C 1.756 178.413 176.519 0.230 0.000 1.219 19 W CA 0.658 58.106 57.345 0.172 0.000 1.189 19 W CB -1.744 27.815 29.460 0.164 0.000 1.129 19 W HN 0.226 nan 8.180 nan 0.000 0.581 20 W N 2.070 122.877 121.300 -0.821 0.000 3.008 20 W HA -0.066 4.594 4.660 0.000 0.000 0.259 20 W C 1.675 177.945 176.519 -0.414 0.000 1.045 20 W CA 0.836 57.753 57.345 -0.713 0.000 1.814 20 W CB -0.490 28.271 29.460 -1.165 0.000 1.089 20 W HN -0.293 nan 8.180 nan 0.000 0.606 21 D N 0.839 120.853 120.400 -0.643 0.000 2.106 21 D HA -0.229 4.411 4.640 0.000 0.000 0.191 21 D C 1.348 177.197 176.300 -0.752 0.000 0.997 21 D CA 2.029 55.520 54.000 -0.849 0.000 0.834 21 D CB -0.742 39.332 40.800 -1.210 0.000 0.956 21 D HN 0.280 nan 8.370 nan 0.000 0.448 22 Y N 0.072 120.303 120.300 -0.115 0.000 2.485 22 Y HA 0.164 4.714 4.550 0.000 0.000 0.260 22 Y C 2.000 177.909 175.900 0.016 0.000 1.173 22 Y CA -0.145 57.927 58.100 -0.047 0.000 1.252 22 Y CB -0.191 38.260 38.460 -0.015 0.000 1.123 22 Y HN -0.091 nan 8.280 nan 0.000 0.524 23 S N -1.365 114.363 115.700 0.047 0.000 2.522 23 S HA -0.028 4.442 4.470 0.000 0.000 0.227 23 S C 0.367 175.001 174.600 0.058 0.000 0.986 23 S CA 0.748 59.010 58.200 0.103 0.000 0.929 23 S CB 0.135 63.416 63.200 0.135 0.000 0.769 23 S HN 0.290 nan 8.310 nan 0.000 0.529 24 D N -0.142 120.247 120.400 -0.019 0.000 2.668 24 D HA 0.308 4.948 4.640 0.000 0.000 0.247 24 D C -1.924 174.364 176.300 -0.019 0.000 1.268 24 D CA -0.420 53.562 54.000 -0.029 0.000 0.842 24 D CB 0.299 41.040 40.800 -0.099 0.000 1.399 24 D HN 0.282 nan 8.370 nan 0.000 0.530 25 Y N 2.005 122.250 120.300 -0.092 0.000 2.373 25 Y HA 0.530 5.080 4.550 0.000 0.000 0.336 25 Y C 0.800 176.649 175.900 -0.085 0.000 0.979 25 Y CA 0.529 58.556 58.100 -0.122 0.000 1.080 25 Y CB 1.451 39.843 38.460 -0.113 0.000 1.190 25 Y HN 0.464 nan 8.280 nan 0.000 0.446 26 G N 2.767 111.352 108.800 -0.358 0.000 2.574 26 G HA2 -0.334 3.626 3.960 0.000 0.000 0.282 26 G HA3 -0.334 3.626 3.960 0.000 0.000 0.282 26 G C 0.704 175.553 174.900 -0.085 0.000 1.257 26 G CA 0.160 45.151 45.100 -0.183 0.000 0.956 26 G HN 0.908 nan 8.290 nan 0.000 0.560 27 c N -1.287 117.286 118.600 -0.046 0.000 2.780 27 c HA 0.465 5.035 4.570 0.000 0.000 0.267 27 c C 1.802 175.646 174.090 -0.410 0.000 1.266 27 c CA 1.246 57.450 56.329 -0.208 0.000 1.709 27 c CB -0.952 41.423 42.510 -0.225 0.000 1.975 27 c HN 0.493 nan 8.230 nan 0.000 0.582 28 Y N -1.629 118.713 120.300 0.070 0.000 2.425 28 Y HA 0.266 4.816 4.550 0.000 0.000 0.261 28 Y C 1.222 177.197 175.900 0.125 0.000 1.084 28 Y CA -0.395 57.760 58.100 0.091 0.000 1.248 28 Y CB -0.117 38.396 38.460 0.087 0.000 1.270 28 Y HN 0.086 nan 8.280 nan 0.000 0.524 29 c N 2.235 120.989 118.600 0.257 0.000 2.464 29 c HA 0.701 5.271 4.570 0.000 0.000 0.370 29 c C 1.069 175.279 174.090 0.199 0.000 1.267 29 c CA 0.203 56.675 56.329 0.239 0.000 1.781 29 c CB -0.919 41.712 42.510 0.202 0.000 2.431 29 c HN 0.769 nan 8.230 nan 0.000 0.556 30 G N 2.618 111.552 108.800 0.223 0.000 2.384 30 G HA2 0.069 4.029 3.960 0.000 0.000 0.668 30 G HA3 0.069 4.029 3.960 0.000 0.000 0.668 30 G C -0.365 174.636 174.900 0.169 0.000 1.280 30 G CA -0.306 44.905 45.100 0.184 0.000 0.992 30 G HN 0.869 nan 8.290 nan 0.000 0.512 31 S N 0.458 116.239 115.700 0.135 0.000 2.575 31 S HA 0.538 5.008 4.470 0.000 0.000 0.295 31 S C 1.286 175.935 174.600 0.081 0.000 1.267 31 S CA 1.959 60.223 58.200 0.107 0.000 1.074 31 S CB -0.437 62.806 63.200 0.072 0.000 0.829 31 S HN 2.645 nan 8.310 nan 0.000 0.497 32 G N 2.970 111.827 108.800 0.095 0.000 2.782 32 G HA2 0.344 4.304 3.960 0.000 0.000 0.228 32 G HA3 0.344 4.304 3.960 0.000 0.000 0.228 32 G C -0.013 174.916 174.900 0.048 0.000 1.372 32 G CA -0.365 44.774 45.100 0.066 0.000 0.862 32 G HN 1.913 nan 8.290 nan 0.000 0.547 33 G N -1.855 106.925 108.800 -0.034 0.000 2.503 33 G HA2 0.775 4.735 3.960 0.000 0.000 0.305 33 G HA3 0.775 4.735 3.960 0.000 0.000 0.305 33 G C -0.786 173.930 174.900 -0.306 0.000 1.575 33 G CA 0.962 45.894 45.100 -0.281 0.000 0.890 33 G HN 2.056 nan 8.290 nan 0.000 0.612 34 S N -0.448 114.845 115.700 -0.678 0.000 2.595 34 S HA 0.915 5.385 4.470 0.000 0.000 0.270 34 S C 0.419 174.877 174.600 -0.236 0.000 1.145 34 S CA 1.047 59.103 58.200 -0.240 0.000 0.825 34 S CB 1.155 64.290 63.200 -0.109 0.000 1.107 34 S HN 2.856 nan 8.310 nan 0.000 0.461 35 G N 1.506 110.319 108.800 0.022 0.000 2.632 35 G HA2 -0.135 3.825 3.960 0.000 0.000 0.224 35 G HA3 -0.135 3.825 3.960 0.000 0.000 0.224 35 G C -0.439 174.579 174.900 0.198 0.000 1.341 35 G CA -0.119 45.018 45.100 0.061 0.000 0.880 35 G HN 1.140 nan 8.290 nan 0.000 0.566 36 T N 3.573 118.209 114.554 0.137 0.000 2.806 36 T HA 0.580 4.930 4.350 0.000 0.000 0.290 36 T C -2.059 172.758 174.700 0.195 0.000 0.966 36 T CA -0.338 61.855 62.100 0.154 0.000 1.060 36 T CB 1.512 70.426 68.868 0.075 0.000 0.927 36 T HN 0.504 nan 8.240 nan 0.000 0.485 37 P HA 0.026 nan 4.420 nan 0.000 0.267 37 P C 1.137 178.506 177.300 0.115 0.000 1.200 37 P CA -0.322 62.919 63.100 0.235 0.000 0.772 37 P CB 0.497 32.285 31.700 0.147 0.000 0.855 38 V N -0.813 119.153 119.914 0.088 0.000 2.649 38 V HA 0.039 4.159 4.120 0.000 0.000 0.248 38 V C 0.504 176.618 176.094 0.033 0.000 1.054 38 V CA 1.593 63.910 62.300 0.028 0.000 1.073 38 V CB -0.994 30.809 31.823 -0.034 0.000 0.699 38 V HN 0.599 nan 8.190 nan 0.000 0.463 39 D N -1.921 118.520 120.400 0.068 0.000 2.759 39 D HA 0.176 4.816 4.640 0.000 0.000 0.321 39 D C 0.922 177.257 176.300 0.059 0.000 1.267 39 D CA -0.127 53.910 54.000 0.062 0.000 0.933 39 D CB 1.111 41.957 40.800 0.077 0.000 1.431 39 D HN 0.014 nan 8.370 nan 0.000 0.504 40 E N -0.646 119.574 120.200 0.034 0.000 2.085 40 E HA -0.136 4.214 4.350 0.000 0.000 0.194 40 E C 1.834 178.422 176.600 -0.020 0.000 0.994 40 E CA 0.702 57.108 56.400 0.010 0.000 0.801 40 E CB 0.041 29.744 29.700 0.005 0.000 0.743 40 E HN 0.438 nan 8.360 nan 0.000 0.453 41 L N 0.913 122.098 121.223 -0.064 0.000 2.046 41 L HA -0.203 4.137 4.340 0.000 0.000 0.208 41 L C 2.081 178.839 176.870 -0.187 0.000 1.077 41 L CA 1.944 56.634 54.840 -0.250 0.000 0.747 41 L CB -0.371 41.387 42.059 -0.502 0.000 0.896 41 L HN 0.216 nan 8.230 nan 0.000 0.432 42 D N -0.133 120.286 120.400 0.032 0.000 2.144 42 D HA -0.193 4.447 4.640 0.000 0.000 0.199 42 D C 2.282 178.641 176.300 0.097 0.000 0.984 42 D CA 1.090 55.179 54.000 0.150 0.000 0.834 42 D CB 0.112 41.056 40.800 0.240 0.000 0.955 42 D HN 0.181 nan 8.370 nan 0.000 0.465 43 R N -0.666 119.857 120.500 0.039 0.000 2.096 43 R HA -0.071 4.269 4.340 0.000 0.000 0.235 43 R C 2.508 178.804 176.300 -0.006 0.000 1.127 43 R CA 1.095 57.188 56.100 -0.011 0.000 0.968 43 R CB -0.423 29.873 30.300 -0.007 0.000 0.861 43 R HN 0.291 nan 8.270 nan 0.000 0.440 44 c N -0.472 118.147 118.600 0.033 0.000 2.413 44 c HA -0.155 4.415 4.570 0.000 0.000 0.276 44 c C 2.781 177.000 174.090 0.215 0.000 1.248 44 c CA 0.380 56.791 56.329 0.137 0.000 1.742 44 c CB -0.760 41.893 42.510 0.237 0.000 2.017 44 c HN 0.632 nan 8.230 nan 0.000 0.481 45 c N -0.103 118.606 118.600 0.183 0.000 2.446 45 c HA -0.098 4.472 4.570 0.000 0.000 0.279 45 c C 2.716 176.889 174.090 0.138 0.000 1.366 45 c CA 0.945 57.425 56.329 0.252 0.000 1.763 45 c CB -1.589 41.076 42.510 0.257 0.000 1.929 45 c HN 0.720 nan 8.230 nan 0.000 0.509 46 Q N 0.898 120.645 119.800 -0.087 0.000 2.046 46 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 46 Q C 2.144 178.016 176.000 -0.213 0.000 0.975 46 Q CA 1.790 57.306 55.803 -0.479 0.000 0.836 46 Q CB -0.053 28.216 28.738 -0.782 0.000 0.896 46 Q HN 0.467 nan 8.270 nan 0.000 0.428 47 V N 1.044 120.898 119.914 -0.101 0.000 2.295 47 V HA -0.282 3.838 4.120 0.000 0.000 0.246 47 V C 2.501 178.570 176.094 -0.042 0.000 1.049 47 V CA 2.194 64.458 62.300 -0.060 0.000 1.024 47 V CB -0.929 30.877 31.823 -0.029 0.000 0.648 47 V HN 0.582 nan 8.190 nan 0.000 0.447 48 H N -0.133 118.874 119.070 -0.105 0.000 2.352 48 H HA -0.197 4.359 4.556 0.000 0.000 0.299 48 H C 2.191 177.393 175.328 -0.210 0.000 1.097 48 H CA 2.107 58.032 56.048 -0.204 0.000 1.311 48 H CB 0.011 29.642 29.762 -0.218 0.000 1.377 48 H HN 0.406 nan 8.280 nan 0.000 0.504 49 D N 0.156 120.518 120.400 -0.064 0.000 2.104 49 D HA -0.176 4.464 4.640 0.000 0.000 0.194 49 D C 2.155 178.455 176.300 0.000 0.000 0.994 49 D CA 0.907 54.902 54.000 -0.008 0.000 0.830 49 D CB -0.571 40.322 40.800 0.156 0.000 0.959 49 D HN 0.475 nan 8.370 nan 0.000 0.452 50 N N 0.066 118.753 118.700 -0.020 0.000 2.188 50 N HA -0.146 4.594 4.740 0.000 0.000 0.184 50 N C 1.917 177.447 175.510 0.033 0.000 1.018 50 N CA 0.845 53.901 53.050 0.010 0.000 0.858 50 N CB -0.323 38.155 38.487 -0.014 0.000 0.989 50 N HN 0.198 nan 8.380 nan 0.000 0.426 51 c N 0.423 119.010 118.600 -0.022 0.000 2.425 51 c HA -0.083 4.487 4.570 0.000 0.000 0.277 51 c C 2.434 176.621 174.090 0.162 0.000 1.280 51 c CA 0.333 56.672 56.329 0.018 0.000 1.744 51 c CB -1.709 40.697 42.510 -0.174 0.000 1.989 51 c HN 0.474 nan 8.230 nan 0.000 0.491 52 Y N 1.046 121.220 120.300 -0.211 0.000 2.220 52 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 52 Y C 2.833 178.677 175.900 -0.093 0.000 1.129 52 Y CA 1.936 59.900 58.100 -0.227 0.000 1.161 52 Y CB -1.209 37.052 38.460 -0.332 0.000 0.997 52 Y HN 0.290 nan 8.280 nan 0.000 0.522 53 T N -0.182 114.451 114.554 0.132 0.000 2.833 53 T HA -0.196 4.154 4.350 0.000 0.000 0.269 53 T C 1.744 176.469 174.700 0.040 0.000 1.054 53 T CA 1.495 63.648 62.100 0.088 0.000 1.135 53 T CB -0.140 68.782 68.868 0.090 0.000 0.869 53 T HN 0.432 nan 8.240 nan 0.000 0.466 54 Q N 0.247 120.086 119.800 0.064 0.000 2.187 54 Q HA 0.198 4.538 4.340 0.000 0.000 0.199 54 Q C 2.688 178.597 176.000 -0.152 0.000 0.957 54 Q CA 0.895 56.698 55.803 0.000 0.000 0.857 54 Q CB -0.157 28.648 28.738 0.112 0.000 0.929 54 Q HN 0.522 nan 8.270 nan 0.000 0.453 55 A N 1.139 123.929 122.820 -0.049 0.000 1.969 55 A HA -0.207 4.113 4.320 0.000 0.000 0.218 55 A C 1.812 179.286 177.584 -0.183 0.000 1.169 55 A CA 1.131 53.067 52.037 -0.168 0.000 0.635 55 A CB -0.282 18.697 19.000 -0.035 0.000 0.810 55 A HN 0.323 nan 8.150 nan 0.000 0.445 56 Q N -0.926 118.799 119.800 -0.126 0.000 2.488 56 Q HA -0.053 4.288 4.340 0.000 0.000 0.211 56 Q C 1.469 177.421 176.000 -0.081 0.000 0.967 56 Q CA 0.586 56.338 55.803 -0.085 0.000 0.926 56 Q CB 0.065 28.789 28.738 -0.025 0.000 0.992 56 Q HN 0.522 nan 8.270 nan 0.000 0.506 57 Q N -0.231 119.499 119.800 -0.116 0.000 2.396 57 Q HA 0.155 4.495 4.340 0.000 0.000 0.209 57 Q C 0.475 176.395 176.000 -0.133 0.000 0.906 57 Q CA 0.282 56.021 55.803 -0.107 0.000 0.927 57 Q CB 0.485 29.161 28.738 -0.104 0.000 1.069 57 Q HN 0.354 nan 8.270 nan 0.000 0.523 58 L N 1.102 122.214 121.223 -0.185 0.000 2.476 58 L HA 0.136 4.476 4.340 0.000 0.000 0.255 58 L C 0.928 177.731 176.870 -0.112 0.000 1.218 58 L CA -0.285 54.448 54.840 -0.178 0.000 0.819 58 L CB 0.264 42.178 42.059 -0.242 0.000 1.119 58 L HN 0.012 nan 8.230 nan 0.000 0.485 59 T N -1.472 113.030 114.554 -0.087 0.000 2.884 59 T HA 0.101 4.451 4.350 0.000 0.000 0.298 59 T C 0.274 174.944 174.700 -0.050 0.000 0.998 59 T CA -0.612 61.453 62.100 -0.058 0.000 1.124 59 T CB 0.827 69.668 68.868 -0.045 0.000 0.931 59 T HN 0.566 nan 8.240 nan 0.000 0.531 60 E N 0.097 120.274 120.200 -0.037 0.000 2.183 60 E HA -0.175 4.175 4.350 0.000 0.000 0.196 60 E C -0.124 176.455 176.600 -0.035 0.000 1.364 60 E CA 0.344 56.728 56.400 -0.027 0.000 0.700 60 E CB -1.695 27.995 29.700 -0.017 0.000 1.106 60 E HN 0.778 nan 8.360 nan 0.000 0.347 68 P HA -0.023 nan 4.420 nan 0.000 0.226 68 P C 0.682 177.433 177.300 -0.915 0.000 1.153 68 P CA 0.783 63.271 63.100 -1.019 0.000 0.777 68 P CB -0.129 30.373 31.700 -1.996 0.000 0.794 69 Y N -0.052 120.036 120.300 -0.352 0.000 2.206 69 Y HA 0.041 4.591 4.550 0.000 0.000 0.292 69 Y C 2.908 178.579 175.900 -0.381 0.000 1.123 69 Y CA 1.210 59.167 58.100 -0.238 0.000 1.142 69 Y CB -1.010 37.377 38.460 -0.120 0.000 1.006 69 Y HN -0.055 nan 8.280 nan 0.000 0.518 70 S N -1.087 114.554 115.700 -0.097 0.000 2.499 70 S HA 0.048 4.518 4.470 0.000 0.000 0.225 70 S C 0.702 175.346 174.600 0.072 0.000 1.050 70 S CA -0.266 57.911 58.200 -0.039 0.000 0.928 70 S CB -0.057 63.175 63.200 0.053 0.000 0.803 70 S HN 0.019 nan 8.310 nan 0.000 0.506 71 K N 3.659 124.058 120.400 -0.003 0.000 2.405 71 K HA -0.025 4.295 4.320 0.000 0.000 0.276 71 K C -0.406 176.216 176.600 0.036 0.000 1.099 71 K CA 0.454 56.756 56.287 0.025 0.000 1.120 71 K CB 0.004 32.505 32.500 0.002 0.000 0.877 71 K HN 0.175 nan 8.250 nan 0.000 0.472 72 R N 4.380 124.901 120.500 0.035 0.000 2.308 72 R HA 0.211 4.552 4.340 0.000 0.000 0.305 72 R C -0.389 175.906 176.300 -0.008 0.000 1.053 72 R CA -0.681 55.381 56.100 -0.064 0.000 0.957 72 R CB 0.435 30.709 30.300 -0.043 0.000 1.022 72 R HN 0.585 nan 8.270 nan 0.000 0.461 73 Y N -1.209 119.154 120.300 0.104 0.000 2.650 73 Y HA 0.574 5.125 4.550 0.000 0.000 0.331 73 Y C -0.182 175.812 175.900 0.157 0.000 1.082 73 Y CA -1.791 56.369 58.100 0.100 0.000 1.171 73 Y CB 0.958 39.461 38.460 0.072 0.000 1.326 73 Y HN 0.382 nan 8.280 nan 0.000 0.513 74 S N 1.464 117.433 115.700 0.449 0.000 2.433 74 S HA 0.666 5.136 4.470 0.000 0.000 0.310 74 S C -1.457 173.394 174.600 0.420 0.000 1.097 74 S CA -0.397 58.011 58.200 0.348 0.000 1.103 74 S CB -0.516 62.789 63.200 0.175 0.000 0.992 74 S HN 0.771 nan 8.310 nan 0.000 0.469 75 Y N 1.797 122.225 120.300 0.213 0.000 2.655 75 Y HA 0.809 5.359 4.550 0.000 0.000 0.336 75 Y C -1.343 174.617 175.900 0.101 0.000 1.154 75 Y CA -1.514 56.669 58.100 0.139 0.000 1.055 75 Y CB 0.808 39.375 38.460 0.179 0.000 1.295 75 Y HN 0.564 nan 8.280 nan 0.000 0.465 76 D N 0.350 120.658 120.400 -0.153 0.000 2.819 76 D HA 0.450 5.090 4.640 0.000 0.000 0.232 76 D C -1.856 174.375 176.300 -0.115 0.000 1.160 76 D CA -0.472 53.373 54.000 -0.258 0.000 0.858 76 D CB 2.145 42.882 40.800 -0.104 0.000 1.610 76 D HN 0.984 nan 8.370 nan 0.000 0.481 77 c N 3.634 122.152 118.600 -0.137 0.000 2.492 77 c HA 0.629 5.199 4.570 0.000 0.000 0.284 77 c C -0.687 173.394 174.090 -0.016 0.000 1.082 77 c CA -0.403 55.921 56.329 -0.008 0.000 1.555 77 c CB -1.141 41.398 42.510 0.048 0.000 1.798 77 c HN 0.507 nan 8.230 nan 0.000 0.413 78 S N 5.031 120.728 115.700 -0.006 0.000 2.543 78 S HA 0.317 4.787 4.470 0.000 0.000 0.299 78 S C -0.213 174.389 174.600 0.004 0.000 1.125 78 S CA -0.119 58.077 58.200 -0.006 0.000 1.098 78 S CB 0.196 63.391 63.200 -0.009 0.000 1.063 78 S HN 0.841 nan 8.310 nan 0.000 0.493 79 E N 1.448 121.652 120.200 0.006 0.000 2.271 79 E HA -0.229 4.121 4.350 0.000 0.000 0.223 79 E C 0.963 177.571 176.600 0.013 0.000 1.223 79 E CA 0.963 57.369 56.400 0.009 0.000 0.704 79 E CB -2.054 27.649 29.700 0.006 0.000 1.194 79 E HN 1.190 nan 8.360 nan 0.000 0.375 80 G N -1.191 107.621 108.800 0.020 0.000 2.253 80 G HA2 -0.348 3.612 3.960 0.000 0.000 0.251 80 G HA3 -0.348 3.612 3.960 0.000 0.000 0.251 80 G C 0.477 175.390 174.900 0.022 0.000 0.998 80 G CA 0.643 45.755 45.100 0.020 0.000 0.621 80 G HN 0.618 nan 8.290 nan 0.000 0.524 81 T N 1.136 115.702 114.554 0.021 0.000 2.799 81 T HA 0.652 5.002 4.350 0.000 0.000 0.286 81 T C 0.110 174.832 174.700 0.037 0.000 0.973 81 T CA -0.420 61.693 62.100 0.021 0.000 1.035 81 T CB 0.692 69.568 68.868 0.012 0.000 0.932 81 T HN 0.327 nan 8.240 nan 0.000 0.469 82 L N 3.985 125.235 121.223 0.046 0.000 2.325 82 L HA 0.634 4.974 4.340 0.000 0.000 0.278 82 L C -0.191 176.719 176.870 0.066 0.000 1.023 82 L CA -0.587 54.305 54.840 0.086 0.000 0.811 82 L CB 2.156 44.271 42.059 0.093 0.000 1.249 82 L HN 0.658 nan 8.230 nan 0.000 0.431 83 T N 0.922 115.534 114.554 0.097 0.000 3.109 83 T HA 0.179 4.529 4.350 0.000 0.000 0.311 83 T C -0.784 173.966 174.700 0.082 0.000 1.011 83 T CA -0.411 61.724 62.100 0.058 0.000 1.026 83 T CB 1.054 69.941 68.868 0.031 0.000 1.047 83 T HN 0.449 nan 8.240 nan 0.000 0.448 84 c N 4.790 123.408 118.600 0.029 0.000 2.383 84 c HA 0.264 4.834 4.570 0.000 0.000 0.350 84 c C 1.213 175.318 174.090 0.025 0.000 1.173 84 c CA -0.856 55.478 56.329 0.009 0.000 1.645 84 c CB -1.493 40.960 42.510 -0.095 0.000 2.221 84 c HN 0.777 nan 8.230 nan 0.000 0.528 85 K N 2.059 122.496 120.400 0.061 0.000 2.344 85 K HA 0.148 4.468 4.320 0.000 0.000 0.260 85 K C 1.230 177.852 176.600 0.036 0.000 0.988 85 K CA 0.175 56.490 56.287 0.045 0.000 0.909 85 K CB 0.375 32.908 32.500 0.055 0.000 0.968 85 K HN 0.732 nan 8.250 nan 0.000 0.505 86 A N 1.717 124.553 122.820 0.027 0.000 2.121 86 A HA -0.116 4.204 4.320 0.000 0.000 0.218 86 A C 0.338 177.940 177.584 0.031 0.000 1.154 86 A CA 1.243 53.293 52.037 0.023 0.000 0.679 86 A CB -0.311 18.699 19.000 0.017 0.000 0.795 86 A HN 0.737 nan 8.150 nan 0.000 0.458 87 D N 1.138 121.562 120.400 0.040 0.000 2.848 87 D HA 0.190 4.830 4.640 0.000 0.000 0.232 87 D C -0.624 175.715 176.300 0.065 0.000 1.107 87 D CA 0.433 54.462 54.000 0.048 0.000 1.020 87 D CB -0.568 40.263 40.800 0.051 0.000 1.148 87 D HN 0.547 nan 8.370 nan 0.000 0.453 88 N N 0.472 119.206 118.700 0.057 0.000 2.287 88 N HA 0.214 4.954 4.740 0.000 0.000 0.289 88 N C -1.262 174.279 175.510 0.053 0.000 1.066 88 N CA -1.058 52.033 53.050 0.069 0.000 0.841 88 N CB 1.755 40.284 38.487 0.069 0.000 1.599 88 N HN 0.028 nan 8.380 nan 0.000 0.476 89 D N -0.285 120.148 120.400 0.055 0.000 2.423 89 D HA 0.032 4.672 4.640 0.000 0.000 0.255 89 D C 1.216 177.542 176.300 0.043 0.000 1.174 89 D CA -0.534 53.490 54.000 0.040 0.000 1.008 89 D CB 0.598 41.418 40.800 0.033 0.000 1.101 89 D HN 0.675 nan 8.370 nan 0.000 0.516 90 E N -0.540 119.677 120.200 0.028 0.000 2.113 90 E HA -0.405 3.945 4.350 0.000 0.000 0.210 90 E C 1.670 178.298 176.600 0.046 0.000 1.040 90 E CA 1.860 58.276 56.400 0.026 0.000 0.847 90 E CB -0.697 28.997 29.700 -0.011 0.000 0.755 90 E HN 0.487 nan 8.360 nan 0.000 0.459 91 c N 0.650 119.267 118.600 0.027 0.000 2.462 91 c HA 0.122 4.692 4.570 0.000 0.000 0.278 91 c C 3.123 177.268 174.090 0.091 0.000 1.253 91 c CA 1.437 57.787 56.329 0.035 0.000 1.713 91 c CB -1.272 41.238 42.510 -0.001 0.000 2.049 91 c HN 0.666 nan 8.230 nan 0.000 0.477 92 A N 0.551 123.429 122.820 0.098 0.000 1.908 92 A HA 0.019 4.339 4.320 0.000 0.000 0.218 92 A C 2.469 180.114 177.584 0.102 0.000 1.181 92 A CA 2.553 54.685 52.037 0.158 0.000 0.627 92 A CB -1.243 17.860 19.000 0.171 0.000 0.818 92 A HN 0.895 nan 8.150 nan 0.000 0.445 93 A N -1.445 121.416 122.820 0.070 0.000 1.877 93 A HA -0.028 4.292 4.320 0.000 0.000 0.216 93 A C 2.083 179.663 177.584 -0.007 0.000 1.186 93 A CA 1.612 53.658 52.037 0.016 0.000 0.620 93 A CB -0.710 18.313 19.000 0.039 0.000 0.822 93 A HN 0.620 nan 8.150 nan 0.000 0.443 94 F N 0.620 120.524 119.950 -0.077 0.000 2.075 94 F HA -0.147 4.380 4.527 0.000 0.000 0.297 94 F C 2.328 178.055 175.800 -0.121 0.000 1.113 94 F CA 2.028 59.973 58.000 -0.091 0.000 1.218 94 F CB -0.253 38.698 39.000 -0.081 0.000 0.984 94 F HN 0.027 nan 8.300 nan 0.000 0.472 95 V N -0.838 119.120 119.914 0.073 0.000 2.392 95 V HA -0.358 3.762 4.120 0.000 0.000 0.249 95 V C 2.702 178.683 176.094 -0.189 0.000 1.059 95 V CA 1.762 64.041 62.300 -0.035 0.000 1.051 95 V CB -1.120 30.722 31.823 0.032 0.000 0.658 95 V HN 0.705 nan 8.190 nan 0.000 0.455 96 c N 0.442 118.811 118.600 -0.386 0.000 2.432 96 c HA -0.165 4.405 4.570 0.000 0.000 0.277 96 c C 2.576 176.355 174.090 -0.518 0.000 1.249 96 c CA 1.368 57.158 56.329 -0.899 0.000 1.725 96 c CB -1.140 40.873 42.510 -0.828 0.000 2.028 96 c HN 0.628 nan 8.230 nan 0.000 0.477 97 D N -0.092 120.087 120.400 -0.370 0.000 2.144 97 D HA -0.119 4.521 4.640 0.000 0.000 0.199 97 D C 2.237 178.349 176.300 -0.314 0.000 0.984 97 D CA 1.496 55.308 54.000 -0.313 0.000 0.834 97 D CB -0.621 39.989 40.800 -0.318 0.000 0.955 97 D HN 0.565 nan 8.370 nan 0.000 0.465 98 c N 1.211 119.590 118.600 -0.367 0.000 2.388 98 c HA -0.175 4.395 4.570 0.000 0.000 0.277 98 c C 2.351 176.343 174.090 -0.164 0.000 1.210 98 c CA 0.795 56.951 56.329 -0.289 0.000 1.743 98 c CB -0.746 41.627 42.510 -0.227 0.000 2.047 98 c HN 0.363 nan 8.230 nan 0.000 0.458 99 D N -0.194 120.095 120.400 -0.185 0.000 2.097 99 D HA -0.123 4.517 4.640 0.000 0.000 0.195 99 D C 2.282 178.506 176.300 -0.127 0.000 0.989 99 D CA 0.953 54.801 54.000 -0.253 0.000 0.827 99 D CB -0.624 40.104 40.800 -0.121 0.000 0.966 99 D HN 0.473 nan 8.370 nan 0.000 0.456 100 R N 0.821 121.222 120.500 -0.164 0.000 2.096 100 R HA -0.139 4.201 4.340 0.000 0.000 0.240 100 R C 2.131 178.367 176.300 -0.106 0.000 1.139 100 R CA 1.201 57.229 56.100 -0.120 0.000 0.952 100 R CB -0.386 29.834 30.300 -0.133 0.000 0.854 100 R HN 0.047 nan 8.270 nan 0.000 0.436 101 V N 0.966 120.807 119.914 -0.122 0.000 2.343 101 V HA -0.231 3.889 4.120 0.000 0.000 0.247 101 V C 2.498 178.537 176.094 -0.091 0.000 1.051 101 V CA 1.927 64.168 62.300 -0.097 0.000 1.036 101 V CB -0.677 31.083 31.823 -0.105 0.000 0.654 101 V HN 0.562 nan 8.190 nan 0.000 0.451 102 A N -0.199 122.546 122.820 -0.125 0.000 1.930 102 A HA -0.041 4.279 4.320 0.000 0.000 0.217 102 A C 2.413 179.720 177.584 -0.463 0.000 1.175 102 A CA 1.840 53.743 52.037 -0.224 0.000 0.627 102 A CB -0.676 18.102 19.000 -0.370 0.000 0.815 102 A HN 0.552 nan 8.150 nan 0.000 0.443 103 A N 0.010 122.627 122.820 -0.338 0.000 1.902 103 A HA -0.073 4.247 4.320 0.000 0.000 0.217 103 A C 2.098 179.570 177.584 -0.185 0.000 1.181 103 A CA 1.523 53.340 52.037 -0.366 0.000 0.623 103 A CB -0.575 18.322 19.000 -0.172 0.000 0.818 103 A HN 0.489 nan 8.150 nan 0.000 0.443 104 I N -1.071 119.437 120.570 -0.103 0.000 2.315 104 I HA -0.260 3.910 4.170 0.000 0.000 0.248 104 I C 2.652 178.765 176.117 -0.006 0.000 1.117 104 I CA 1.016 62.291 61.300 -0.043 0.000 1.404 104 I CB -0.357 37.622 38.000 -0.035 0.000 1.071 104 I HN 0.550 nan 8.210 nan 0.000 0.419 105 c N 0.758 119.365 118.600 0.011 0.000 2.429 105 c HA -0.197 4.373 4.570 0.000 0.000 0.277 105 c C 2.793 176.984 174.090 0.169 0.000 1.262 105 c CA 0.640 57.021 56.329 0.085 0.000 1.733 105 c CB -1.007 41.574 42.510 0.118 0.000 2.010 105 c HN 0.410 nan 8.230 nan 0.000 0.483 106 F N 1.861 121.713 119.950 -0.163 0.000 2.102 106 F HA -0.002 4.525 4.527 0.000 0.000 0.298 106 F C 2.627 178.314 175.800 -0.188 0.000 1.105 106 F CA 1.342 59.184 58.000 -0.263 0.000 1.239 106 F CB -1.471 37.236 39.000 -0.488 0.000 0.991 106 F HN 0.285 nan 8.300 nan 0.000 0.474 107 A N -0.184 122.676 122.820 0.068 0.000 1.972 107 A HA -0.050 4.270 4.320 0.000 0.000 0.219 107 A C 2.461 180.058 177.584 0.022 0.000 1.169 107 A CA 1.746 53.797 52.037 0.024 0.000 0.635 107 A CB -1.418 17.586 19.000 0.007 0.000 0.810 107 A HN 0.393 nan 8.150 nan 0.000 0.446 108 G N -1.552 107.264 108.800 0.025 0.000 3.042 108 G HA2 0.438 4.398 3.960 0.000 0.000 0.212 108 G HA3 0.438 4.398 3.960 0.000 0.000 0.212 108 G C 0.459 175.368 174.900 0.016 0.000 1.166 108 G CA 0.679 45.790 45.100 0.018 0.000 0.767 108 G HN 0.782 nan 8.290 nan 0.000 0.546 109 A N 1.033 123.858 122.820 0.009 0.000 2.312 109 A HA 0.761 5.081 4.320 0.000 0.000 0.328 109 A C -2.280 175.315 177.584 0.017 0.000 1.158 109 A CA -1.471 50.565 52.037 -0.002 0.000 0.821 109 A CB 1.208 20.183 19.000 -0.042 0.000 1.170 109 A HN 0.113 nan 8.150 nan 0.000 0.490 110 P HA 0.094 nan 4.420 nan 0.000 0.275 110 P C -1.384 175.978 177.300 0.103 0.000 1.227 110 P CA 0.190 63.330 63.100 0.066 0.000 0.781 110 P CB 0.426 32.156 31.700 0.049 0.000 0.906 111 Y N 2.969 123.271 120.300 0.004 0.000 2.518 111 Y HA 0.246 4.796 4.550 0.000 0.000 0.344 111 Y C 0.001 175.958 175.900 0.096 0.000 0.982 111 Y CA -0.321 57.791 58.100 0.020 0.000 1.234 111 Y CB 0.147 38.610 38.460 0.005 0.000 1.114 111 Y HN 0.321 nan 8.280 nan 0.000 0.515 112 N N 6.464 125.138 118.700 -0.043 0.000 2.558 112 N HA 0.121 4.861 4.740 0.000 0.000 0.233 112 N C 0.460 175.851 175.510 -0.199 0.000 1.038 112 N CA -0.477 52.537 53.050 -0.060 0.000 0.934 112 N CB 0.986 39.461 38.487 -0.020 0.000 1.175 112 N HN 0.615 nan 8.380 nan 0.000 0.512 113 K N 1.332 121.630 120.400 -0.171 0.000 2.293 113 K HA -0.218 4.102 4.320 0.000 0.000 0.204 113 K C 1.538 178.020 176.600 -0.198 0.000 1.045 113 K CA 1.013 57.195 56.287 -0.175 0.000 0.933 113 K CB 0.077 32.552 32.500 -0.041 0.000 0.736 113 K HN 0.632 nan 8.250 nan 0.000 0.463 114 E N 0.607 120.699 120.200 -0.180 0.000 2.418 114 E HA -0.141 4.210 4.350 0.000 0.000 0.197 114 E C 0.665 177.104 176.600 -0.269 0.000 1.026 114 E CA 0.841 57.136 56.400 -0.175 0.000 0.862 114 E CB -0.125 29.500 29.700 -0.124 0.000 0.799 114 E HN 0.267 nan 8.360 nan 0.000 0.518 115 N N 0.757 119.197 118.700 -0.433 0.000 2.270 115 N HA 0.201 4.941 4.740 0.000 0.000 0.198 115 N C 0.126 175.100 175.510 -0.893 0.000 1.117 115 N CA -0.003 52.629 53.050 -0.696 0.000 0.845 115 N CB 0.710 38.633 38.487 -0.940 0.000 0.980 115 N HN 0.240 nan 8.380 nan 0.000 0.486 116 I N 1.198 121.424 120.570 -0.575 0.000 2.428 116 I HA 0.012 4.182 4.170 0.000 0.000 0.289 116 I C 1.066 177.016 176.117 -0.278 0.000 1.019 116 I CA -0.224 60.839 61.300 -0.394 0.000 1.351 116 I CB 0.501 38.343 38.000 -0.265 0.000 1.412 116 I HN 0.197 nan 8.210 nan 0.000 0.513 117 N N 5.153 123.716 118.700 -0.227 0.000 2.688 117 N HA -0.199 4.541 4.740 0.000 0.000 0.258 117 N C -0.465 174.959 175.510 -0.144 0.000 1.016 117 N CA -0.145 52.810 53.050 -0.158 0.000 0.747 117 N CB -0.470 37.940 38.487 -0.129 0.000 0.895 117 N HN 0.537 nan 8.380 nan 0.000 0.543 118 I N -1.825 118.643 120.570 -0.169 0.000 2.662 118 I HA 0.239 4.409 4.170 0.000 0.000 0.291 118 I C 0.730 176.785 176.117 -0.104 0.000 1.046 118 I CA -0.559 60.653 61.300 -0.146 0.000 1.361 118 I CB 0.719 38.613 38.000 -0.176 0.000 1.429 118 I HN -0.009 nan 8.210 nan 0.000 0.558 119 D N 3.867 124.216 120.400 -0.085 0.000 2.482 119 D HA -0.037 4.603 4.640 0.000 0.000 0.244 119 D C 1.299 177.558 176.300 -0.069 0.000 1.242 119 D CA 0.343 54.304 54.000 -0.064 0.000 1.097 119 D CB 0.300 41.068 40.800 -0.053 0.000 1.109 119 D HN 0.809 nan 8.370 nan 0.000 0.510 120 T N -0.647 113.863 114.554 -0.074 0.000 3.098 120 T HA -0.179 4.171 4.350 0.000 0.000 0.266 120 T C 1.725 176.385 174.700 -0.067 0.000 1.145 120 T CA 1.306 63.358 62.100 -0.081 0.000 1.092 120 T CB -0.493 68.320 68.868 -0.092 0.000 0.908 120 T HN 0.365 nan 8.240 nan 0.000 0.526 121 T N -0.126 114.397 114.554 -0.051 0.000 3.035 121 T HA -0.035 4.315 4.350 0.000 0.000 0.268 121 T C 1.883 176.561 174.700 -0.037 0.000 1.109 121 T CA 1.257 63.334 62.100 -0.040 0.000 1.119 121 T CB -0.601 68.249 68.868 -0.030 0.000 0.900 121 T HN 0.632 nan 8.240 nan 0.000 0.503 122 T N -2.505 112.024 114.554 -0.040 0.000 2.986 122 T HA 0.368 4.718 4.350 0.000 0.000 0.264 122 T C 1.743 176.420 174.700 -0.039 0.000 0.964 122 T CA -0.625 61.454 62.100 -0.035 0.000 0.895 122 T CB 0.199 69.048 68.868 -0.031 0.000 1.163 122 T HN 0.091 nan 8.240 nan 0.000 0.517 123 R N 0.077 120.546 120.500 -0.051 0.000 2.312 123 R HA 0.414 4.754 4.340 0.000 0.000 0.205 123 R C 0.005 176.271 176.300 -0.056 0.000 0.904 123 R CA 0.139 56.205 56.100 -0.056 0.000 1.052 123 R CB -0.109 30.147 30.300 -0.074 0.000 1.014 123 R HN 0.453 nan 8.270 nan 0.000 0.503 124 c N 0.000 118.563 118.600 -0.061 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.288 56.329 -0.069 0.000 1.963 124 c CB 0.000 42.431 42.510 -0.132 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568