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_F 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 0.000 175.411 175.328 0.138 0.000 0.993 1 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 1 H CB 0.000 29.703 29.762 -0.099 0.000 1.292 2 L N 3.288 124.841 121.223 0.550 0.000 2.127 2 L HA -0.147 4.194 4.340 0.000 0.000 0.211 2 L C 2.511 179.682 176.870 0.502 0.000 1.089 2 L CA 1.467 56.662 54.840 0.590 0.000 0.757 2 L CB -0.187 42.187 42.059 0.526 0.000 0.899 2 L HN 0.443 nan 8.230 nan 0.000 0.434 3 V N -1.014 119.158 119.914 0.430 0.000 2.427 3 V HA -0.297 3.823 4.120 0.000 0.000 0.248 3 V C 2.349 178.532 176.094 0.149 0.000 1.051 3 V CA 1.648 64.036 62.300 0.146 0.000 1.048 3 V CB -0.374 31.348 31.823 -0.167 0.000 0.666 3 V HN 0.537 nan 8.190 nan 0.000 0.456 4 Q N -1.259 118.624 119.800 0.139 0.000 2.187 4 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 4 Q C 2.112 178.245 176.000 0.222 0.000 0.957 4 Q CA 1.445 57.329 55.803 0.136 0.000 0.857 4 Q CB -0.167 28.487 28.738 -0.140 0.000 0.929 4 Q HN 0.726 nan 8.270 nan 0.000 0.453 5 F N 1.431 121.473 119.950 0.153 0.000 2.171 5 F HA -0.240 4.287 4.527 0.000 0.000 0.300 5 F C 1.905 177.765 175.800 0.101 0.000 1.090 5 F CA 1.012 59.093 58.000 0.135 0.000 1.293 5 F CB 0.156 39.295 39.000 0.231 0.000 1.013 5 F HN 0.109 nan 8.300 nan 0.000 0.486 6 N N 0.222 118.998 118.700 0.127 0.000 2.244 6 N HA -0.088 4.652 4.740 0.000 0.000 0.183 6 N C 1.879 177.438 175.510 0.082 0.000 1.016 6 N CA 1.240 54.326 53.050 0.060 0.000 0.866 6 N CB -0.422 38.193 38.487 0.214 0.000 0.980 6 N HN 0.295 nan 8.380 nan 0.000 0.430 7 G N -0.312 108.573 108.800 0.141 0.000 2.464 7 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 7 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 7 G C 1.419 176.422 174.900 0.170 0.000 1.138 7 G CA 0.229 45.444 45.100 0.192 0.000 0.793 7 G HN 0.241 nan 8.290 nan 0.000 0.539 8 M N 0.041 119.681 119.600 0.067 0.000 2.098 8 M HA 0.109 4.589 4.480 0.000 0.000 0.262 8 M C 2.532 178.811 176.300 -0.035 0.000 1.072 8 M CA 1.175 56.481 55.300 0.011 0.000 1.133 8 M CB -0.368 32.197 32.600 -0.058 0.000 1.344 8 M HN 0.148 nan 8.290 nan 0.000 0.414 9 I N -0.395 120.092 120.570 -0.139 0.000 2.264 9 I HA -0.298 3.872 4.170 0.000 0.000 0.248 9 I C 2.639 178.731 176.117 -0.042 0.000 1.111 9 I CA 1.193 62.393 61.300 -0.167 0.000 1.382 9 I CB -0.522 37.325 38.000 -0.255 0.000 1.060 9 I HN 0.281 nan 8.210 nan 0.000 0.418 10 R N -0.154 120.352 120.500 0.009 0.000 2.148 10 R HA -0.156 4.184 4.340 0.000 0.000 0.227 10 R C 2.416 178.744 176.300 0.047 0.000 1.103 10 R CA 1.314 57.441 56.100 0.045 0.000 0.983 10 R CB -0.657 29.689 30.300 0.078 0.000 0.874 10 R HN 0.480 nan 8.270 nan 0.000 0.451 11 c N 0.363 118.999 118.600 0.059 0.000 2.489 11 c HA -0.080 4.490 4.570 0.000 0.000 0.279 11 c C 3.015 177.124 174.090 0.031 0.000 1.266 11 c CA 1.744 58.112 56.329 0.066 0.000 1.707 11 c CB -0.855 41.724 42.510 0.115 0.000 2.059 11 c HN 0.646 nan 8.230 nan 0.000 0.481 12 T N -1.313 113.244 114.554 0.005 0.000 2.951 12 T HA 0.124 4.474 4.350 0.000 0.000 0.268 12 T C 0.651 175.346 174.700 -0.008 0.000 1.073 12 T CA 1.021 63.113 62.100 -0.013 0.000 1.134 12 T CB -0.350 68.488 68.868 -0.051 0.000 0.884 12 T HN 0.534 nan 8.240 nan 0.000 0.479 13 I N 1.785 122.353 120.570 -0.003 0.000 2.563 13 I HA 0.318 4.488 4.170 0.000 0.000 0.276 13 I C -2.232 173.895 176.117 0.016 0.000 1.074 13 I CA -2.488 58.817 61.300 0.009 0.000 1.124 13 I CB 2.459 40.473 38.000 0.023 0.000 1.225 13 I HN -0.129 nan 8.210 nan 0.000 0.482 14 P HA -0.132 nan 4.420 nan 0.000 0.215 14 P C 1.655 178.958 177.300 0.005 0.000 1.153 14 P CA 1.108 64.216 63.100 0.013 0.000 0.853 14 P CB 0.295 32.001 31.700 0.011 0.000 0.788 15 G N -0.749 108.046 108.800 -0.007 0.000 2.679 15 G HA2 -0.079 3.881 3.960 0.000 0.000 0.212 15 G HA3 -0.079 3.881 3.960 0.000 0.000 0.212 15 G C 0.492 175.368 174.900 -0.040 0.000 1.137 15 G CA 0.265 45.351 45.100 -0.023 0.000 0.787 15 G HN 0.426 nan 8.290 nan 0.000 0.534 16 S N -0.475 115.210 115.700 -0.025 0.000 2.610 16 S HA 0.593 5.063 4.470 0.000 0.000 0.273 16 S C -0.165 174.416 174.600 -0.032 0.000 1.274 16 S CA -0.735 57.444 58.200 -0.035 0.000 1.023 16 S CB 1.683 64.921 63.200 0.064 0.000 0.962 16 S HN 0.059 nan 8.310 nan 0.000 0.523 17 I N 3.124 123.634 120.570 -0.101 0.000 2.692 17 I HA 0.270 4.441 4.170 0.000 0.000 0.285 17 I C -1.969 173.988 176.117 -0.267 0.000 1.191 17 I CA -2.286 58.901 61.300 -0.187 0.000 1.128 17 I CB 1.191 39.017 38.000 -0.290 0.000 1.585 17 I HN 0.483 nan 8.210 nan 0.000 0.558 18 P HA -0.267 nan 4.420 nan 0.000 0.221 18 P C 1.540 178.865 177.300 0.041 0.000 1.160 18 P CA 1.929 65.075 63.100 0.077 0.000 0.933 18 P CB -0.183 31.575 31.700 0.095 0.000 0.793 19 W N -1.915 119.478 121.300 0.154 0.000 2.560 19 W HA -0.098 4.562 4.660 0.000 0.000 0.252 19 W C 1.545 178.207 176.519 0.239 0.000 1.242 19 W CA 0.385 57.836 57.345 0.178 0.000 1.242 19 W CB -1.498 28.063 29.460 0.169 0.000 1.136 19 W HN 0.249 nan 8.180 nan 0.000 0.625 20 W N 1.991 122.920 121.300 -0.618 0.000 3.033 20 W HA -0.034 4.626 4.660 0.000 0.000 0.250 20 W C 1.323 177.640 176.519 -0.336 0.000 1.105 20 W CA 0.670 57.668 57.345 -0.579 0.000 1.655 20 W CB -0.319 28.483 29.460 -1.098 0.000 1.001 20 W HN -0.274 nan 8.180 nan 0.000 0.653 21 D N 0.547 120.649 120.400 -0.497 0.000 2.144 21 D HA -0.148 4.492 4.640 0.000 0.000 0.200 21 D C 0.736 176.629 176.300 -0.679 0.000 0.978 21 D CA 1.483 55.073 54.000 -0.683 0.000 0.833 21 D CB -0.495 39.782 40.800 -0.872 0.000 0.961 21 D HN 0.249 nan 8.370 nan 0.000 0.470 22 Y N 0.242 120.452 120.300 -0.149 0.000 2.708 22 Y HA 0.178 4.728 4.550 0.000 0.000 0.287 22 Y C 1.519 177.383 175.900 -0.061 0.000 1.145 22 Y CA -0.377 57.631 58.100 -0.154 0.000 1.249 22 Y CB 0.144 38.434 38.460 -0.284 0.000 1.152 22 Y HN -0.112 nan 8.280 nan 0.000 0.532 23 S N -1.694 114.003 115.700 -0.004 0.000 2.540 23 S HA 0.141 4.611 4.470 0.000 0.000 0.218 23 S C 0.195 174.804 174.600 0.015 0.000 0.977 23 S CA 0.064 58.303 58.200 0.066 0.000 0.918 23 S CB 0.302 63.582 63.200 0.133 0.000 0.806 23 S HN 0.247 nan 8.310 nan 0.000 0.496 24 D N 0.072 120.440 120.400 -0.052 0.000 3.361 24 D HA 0.191 4.832 4.640 0.000 0.000 0.246 24 D C -1.938 174.313 176.300 -0.081 0.000 1.395 24 D CA -0.243 53.713 54.000 -0.073 0.000 0.839 24 D CB 0.048 40.765 40.800 -0.138 0.000 1.469 24 D HN 0.307 nan 8.370 nan 0.000 0.636 25 Y N 1.334 121.544 120.300 -0.151 0.000 2.338 25 Y HA 0.529 5.079 4.550 0.000 0.000 0.333 25 Y C 0.928 176.750 175.900 -0.130 0.000 0.968 25 Y CA 0.730 58.721 58.100 -0.183 0.000 1.123 25 Y CB 1.367 39.705 38.460 -0.202 0.000 1.165 25 Y HN 0.399 nan 8.280 nan 0.000 0.452 26 G N 2.886 111.504 108.800 -0.303 0.000 2.582 26 G HA2 -0.344 3.616 3.960 0.000 0.000 0.288 26 G HA3 -0.344 3.616 3.960 0.000 0.000 0.288 26 G C 0.834 175.664 174.900 -0.117 0.000 1.247 26 G CA 0.216 45.218 45.100 -0.162 0.000 0.972 26 G HN 0.847 nan 8.290 nan 0.000 0.557 27 c N -1.428 117.093 118.600 -0.131 0.000 2.590 27 c HA 0.400 4.970 4.570 0.000 0.000 0.272 27 c C 1.976 175.767 174.090 -0.497 0.000 1.338 27 c CA 1.372 57.488 56.329 -0.354 0.000 1.746 27 c CB -0.954 41.232 42.510 -0.539 0.000 2.020 27 c HN 0.498 nan 8.230 nan 0.000 0.531 28 Y N -1.255 119.085 120.300 0.067 0.000 2.453 28 Y HA 0.270 4.820 4.550 0.000 0.000 0.247 28 Y C 1.152 177.119 175.900 0.110 0.000 1.124 28 Y CA -0.474 57.678 58.100 0.088 0.000 1.243 28 Y CB -0.260 38.255 38.460 0.091 0.000 1.213 28 Y HN 0.115 nan 8.280 nan 0.000 0.523 29 c N 2.283 121.014 118.600 0.219 0.000 2.289 29 c HA 0.755 5.325 4.570 0.000 0.000 0.340 29 c C 1.032 175.207 174.090 0.143 0.000 1.152 29 c CA -0.100 56.334 56.329 0.176 0.000 1.650 29 c CB -1.120 41.468 42.510 0.130 0.000 2.203 29 c HN 0.742 nan 8.230 nan 0.000 0.511 30 G N 2.212 111.114 108.800 0.169 0.000 2.355 30 G HA2 0.193 4.153 3.960 0.000 0.000 0.619 30 G HA3 0.193 4.153 3.960 0.000 0.000 0.619 30 G C -0.410 174.578 174.900 0.147 0.000 1.337 30 G CA -0.281 44.904 45.100 0.141 0.000 0.993 30 G HN 1.036 nan 8.290 nan 0.000 0.599 31 S N 0.419 116.192 115.700 0.121 0.000 2.626 31 S HA 0.522 4.992 4.470 0.000 0.000 0.303 31 S C 1.535 176.190 174.600 0.092 0.000 1.256 31 S CA 1.875 60.137 58.200 0.103 0.000 1.069 31 S CB -0.283 62.954 63.200 0.063 0.000 0.807 31 S HN 2.745 nan 8.310 nan 0.000 0.500 32 G N 3.396 112.268 108.800 0.121 0.000 2.593 32 G HA2 0.369 4.329 3.960 0.000 0.000 0.237 32 G HA3 0.369 4.329 3.960 0.000 0.000 0.237 32 G C 0.194 175.181 174.900 0.145 0.000 1.312 32 G CA -0.353 44.817 45.100 0.117 0.000 0.896 32 G HN 2.460 nan 8.290 nan 0.000 0.574 33 G N -2.319 106.542 108.800 0.101 0.000 2.376 33 G HA2 0.748 4.708 3.960 0.000 0.000 0.302 33 G HA3 0.748 4.708 3.960 0.000 0.000 0.302 33 G C -0.481 174.428 174.900 0.015 0.000 1.586 33 G CA 1.165 46.291 45.100 0.043 0.000 0.907 33 G HN 2.966 nan 8.290 nan 0.000 0.655 34 S N -0.627 114.862 115.700 -0.352 0.000 2.688 34 S HA 0.946 5.416 4.470 0.000 0.000 0.266 34 S C 0.704 175.155 174.600 -0.249 0.000 1.061 34 S CA 0.614 58.759 58.200 -0.091 0.000 0.844 34 S CB 0.933 64.115 63.200 -0.030 0.000 1.103 34 S HN 3.093 nan 8.310 nan 0.000 0.471 35 G N 0.513 109.311 108.800 -0.003 0.000 2.512 35 G HA2 0.137 4.097 3.960 0.000 0.000 0.254 35 G HA3 0.137 4.097 3.960 0.000 0.000 0.254 35 G C -0.012 174.971 174.900 0.138 0.000 1.199 35 G CA 0.493 45.597 45.100 0.008 0.000 0.941 35 G HN 2.114 nan 8.290 nan 0.000 0.569 36 T N 2.036 116.649 114.554 0.099 0.000 2.841 36 T HA 0.654 5.004 4.350 0.000 0.000 0.285 36 T C -2.784 172.034 174.700 0.196 0.000 0.991 36 T CA -0.805 61.402 62.100 0.179 0.000 0.966 36 T CB 1.653 70.576 68.868 0.093 0.000 0.962 36 T HN 0.461 nan 8.240 nan 0.000 0.438 37 P HA -0.003 nan 4.420 nan 0.000 0.256 37 P C 1.312 178.692 177.300 0.134 0.000 1.173 37 P CA -0.111 63.157 63.100 0.280 0.000 0.768 37 P CB 0.318 32.151 31.700 0.222 0.000 0.758 38 V N 0.904 120.871 119.914 0.087 0.000 2.594 38 V HA -0.144 3.976 4.120 0.000 0.000 0.253 38 V C 0.738 176.859 176.094 0.046 0.000 1.069 38 V CA 2.112 64.431 62.300 0.033 0.000 1.082 38 V CB -0.993 30.811 31.823 -0.030 0.000 0.680 38 V HN 0.540 nan 8.190 nan 0.000 0.469 39 D N -1.762 118.690 120.400 0.087 0.000 3.344 39 D HA 0.184 4.824 4.640 0.000 0.000 0.308 39 D C 1.122 177.474 176.300 0.086 0.000 1.356 39 D CA 0.067 54.115 54.000 0.081 0.000 0.998 39 D CB 0.826 41.683 40.800 0.096 0.000 1.370 39 D HN 0.015 nan 8.370 nan 0.000 0.610 40 E N -1.096 119.147 120.200 0.072 0.000 2.060 40 E HA 0.019 4.369 4.350 0.000 0.000 0.189 40 E C 2.029 178.655 176.600 0.044 0.000 0.974 40 E CA 0.241 56.674 56.400 0.054 0.000 0.808 40 E CB 0.019 29.744 29.700 0.042 0.000 0.768 40 E HN 0.285 nan 8.360 nan 0.000 0.453 41 L N 1.577 122.802 121.223 0.004 0.000 2.017 41 L HA -0.191 4.149 4.340 0.000 0.000 0.208 41 L C 1.897 178.733 176.870 -0.057 0.000 1.073 41 L CA 1.947 56.711 54.840 -0.127 0.000 0.745 41 L CB -0.504 41.296 42.059 -0.432 0.000 0.894 41 L HN 0.139 nan 8.230 nan 0.000 0.432 42 D N -0.428 120.028 120.400 0.092 0.000 2.116 42 D HA -0.280 4.360 4.640 0.000 0.000 0.193 42 D C 2.318 178.732 176.300 0.190 0.000 0.998 42 D CA 1.319 55.443 54.000 0.207 0.000 0.836 42 D CB 0.018 40.971 40.800 0.255 0.000 0.951 42 D HN 0.205 nan 8.370 nan 0.000 0.449 43 R N 0.328 120.903 120.500 0.125 0.000 2.105 43 R HA -0.078 4.262 4.340 0.000 0.000 0.239 43 R C 2.401 178.735 176.300 0.056 0.000 1.135 43 R CA 1.369 57.505 56.100 0.061 0.000 0.967 43 R CB -1.061 29.266 30.300 0.045 0.000 0.861 43 R HN 0.220 nan 8.270 nan 0.000 0.442 44 c N -0.937 117.728 118.600 0.109 0.000 2.413 44 c HA -0.116 4.454 4.570 0.000 0.000 0.277 44 c C 2.719 176.959 174.090 0.250 0.000 1.265 44 c CA 0.979 57.424 56.329 0.194 0.000 1.752 44 c CB -1.091 41.644 42.510 0.375 0.000 1.998 44 c HN 0.675 nan 8.230 nan 0.000 0.489 45 c N -0.346 118.398 118.600 0.240 0.000 2.468 45 c HA -0.071 4.500 4.570 0.000 0.000 0.277 45 c C 2.627 176.818 174.090 0.167 0.000 1.400 45 c CA 0.643 57.131 56.329 0.265 0.000 1.770 45 c CB -1.583 41.077 42.510 0.250 0.000 1.905 45 c HN 0.704 nan 8.230 nan 0.000 0.519 46 Q N 0.941 120.717 119.800 -0.039 0.000 2.049 46 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 46 Q C 2.201 178.076 176.000 -0.208 0.000 0.971 46 Q CA 1.601 57.137 55.803 -0.445 0.000 0.833 46 Q CB -0.017 28.263 28.738 -0.763 0.000 0.896 46 Q HN 0.463 nan 8.270 nan 0.000 0.434 47 V N 1.291 121.144 119.914 -0.101 0.000 2.332 47 V HA -0.305 3.815 4.120 0.000 0.000 0.248 47 V C 2.511 178.571 176.094 -0.056 0.000 1.055 47 V CA 2.239 64.498 62.300 -0.068 0.000 1.038 47 V CB -0.981 30.820 31.823 -0.037 0.000 0.651 47 V HN 0.594 nan 8.190 nan 0.000 0.450 48 H N 0.148 119.153 119.070 -0.109 0.000 2.319 48 H HA -0.201 4.356 4.556 0.000 0.000 0.299 48 H C 2.146 177.344 175.328 -0.215 0.000 1.092 48 H CA 2.256 58.190 56.048 -0.191 0.000 1.302 48 H CB -0.087 29.577 29.762 -0.164 0.000 1.373 48 H HN 0.413 nan 8.280 nan 0.000 0.497 49 D N 0.324 120.668 120.400 -0.094 0.000 2.104 49 D HA -0.143 4.497 4.640 0.000 0.000 0.194 49 D C 2.056 178.332 176.300 -0.041 0.000 0.994 49 D CA 1.017 54.983 54.000 -0.057 0.000 0.830 49 D CB -0.334 40.525 40.800 0.097 0.000 0.959 49 D HN 0.404 nan 8.370 nan 0.000 0.452 50 N N -0.100 118.570 118.700 -0.050 0.000 2.142 50 N HA -0.126 4.614 4.740 0.000 0.000 0.186 50 N C 1.960 177.466 175.510 -0.005 0.000 1.023 50 N CA 0.471 53.511 53.050 -0.017 0.000 0.852 50 N CB -0.888 37.578 38.487 -0.035 0.000 0.998 50 N HN 0.238 nan 8.380 nan 0.000 0.424 51 c N 0.553 119.116 118.600 -0.062 0.000 2.413 51 c HA -0.151 4.419 4.570 0.000 0.000 0.276 51 c C 2.465 176.571 174.090 0.027 0.000 1.248 51 c CA 0.495 56.785 56.329 -0.065 0.000 1.742 51 c CB -1.379 41.008 42.510 -0.206 0.000 2.017 51 c HN 0.362 nan 8.230 nan 0.000 0.481 52 Y N 1.069 121.195 120.300 -0.290 0.000 2.242 52 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 52 Y C 2.810 178.627 175.900 -0.139 0.000 1.137 52 Y CA 1.994 59.915 58.100 -0.298 0.000 1.181 52 Y CB -1.102 37.111 38.460 -0.412 0.000 0.989 52 Y HN 0.339 nan 8.280 nan 0.000 0.527 53 T N -0.686 113.920 114.554 0.087 0.000 2.995 53 T HA -0.152 4.198 4.350 0.000 0.000 0.269 53 T C 1.696 176.426 174.700 0.050 0.000 1.091 53 T CA 1.121 63.262 62.100 0.069 0.000 1.128 53 T CB -0.104 68.806 68.868 0.070 0.000 0.891 53 T HN 0.376 nan 8.240 nan 0.000 0.492 54 Q N 0.165 120.013 119.800 0.079 0.000 2.331 54 Q HA 0.262 4.602 4.340 0.000 0.000 0.203 54 Q C 2.448 178.481 176.000 0.055 0.000 0.944 54 Q CA 0.708 56.567 55.803 0.094 0.000 0.892 54 Q CB -0.025 28.839 28.738 0.209 0.000 0.983 54 Q HN 0.518 nan 8.270 nan 0.000 0.482 55 A N 0.360 123.231 122.820 0.086 0.000 2.119 55 A HA -0.088 4.232 4.320 0.000 0.000 0.216 55 A C 1.546 179.092 177.584 -0.062 0.000 1.152 55 A CA 0.585 52.630 52.037 0.014 0.000 0.708 55 A CB 0.040 19.039 19.000 -0.002 0.000 0.805 55 A HN 0.259 nan 8.150 nan 0.000 0.460 56 Q N -1.011 118.763 119.800 -0.044 0.000 2.322 56 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 56 Q C 0.939 176.926 176.000 -0.021 0.000 0.923 56 Q CA 0.340 56.127 55.803 -0.028 0.000 0.949 56 Q CB 0.220 28.964 28.738 0.009 0.000 1.039 56 Q HN 0.728 nan 8.270 nan 0.000 0.496 57 Q N -0.700 119.076 119.800 -0.041 0.000 2.185 57 Q HA 0.229 4.569 4.340 0.000 0.000 0.234 57 Q C -0.212 175.742 176.000 -0.076 0.000 0.819 57 Q CA -0.123 55.652 55.803 -0.047 0.000 0.961 57 Q CB 1.058 29.771 28.738 -0.041 0.000 1.140 57 Q HN 0.223 nan 8.270 nan 0.000 0.492 58 L N 1.263 122.425 121.223 -0.102 0.000 2.439 58 L HA 0.287 4.628 4.340 0.000 0.000 0.261 58 L C 0.640 177.461 176.870 -0.082 0.000 1.153 58 L CA -0.581 54.184 54.840 -0.126 0.000 0.808 58 L CB 0.849 42.804 42.059 -0.173 0.000 1.126 58 L HN 0.106 nan 8.230 nan 0.000 0.460 59 T N -1.209 113.301 114.554 -0.073 0.000 2.888 59 T HA 0.094 4.444 4.350 0.000 0.000 0.301 59 T C 0.201 174.876 174.700 -0.042 0.000 1.001 59 T CA -0.530 61.540 62.100 -0.050 0.000 1.147 59 T CB 0.600 69.442 68.868 -0.044 0.000 0.931 59 T HN 0.570 nan 8.240 nan 0.000 0.541 60 E N 0.728 120.909 120.200 -0.031 0.000 2.194 60 E HA -0.148 4.202 4.350 0.000 0.000 0.206 60 E C -0.395 176.187 176.600 -0.030 0.000 1.712 60 E CA 0.677 57.063 56.400 -0.024 0.000 0.709 60 E CB -1.386 28.303 29.700 -0.017 0.000 0.986 60 E HN 0.920 nan 8.360 nan 0.000 0.310 68 P HA -0.158 nan 4.420 nan 0.000 0.217 68 P C 0.814 177.586 177.300 -0.881 0.000 1.148 68 P CA 1.345 63.788 63.100 -1.094 0.000 0.828 68 P CB -0.124 30.303 31.700 -2.121 0.000 0.783 69 Y N 1.370 121.503 120.300 -0.278 0.000 2.153 69 Y HA -0.114 4.437 4.550 0.000 0.000 0.289 69 Y C 3.006 178.712 175.900 -0.323 0.000 1.127 69 Y CA 1.794 59.814 58.100 -0.133 0.000 1.131 69 Y CB -1.468 36.966 38.460 -0.043 0.000 0.995 69 Y HN 0.112 nan 8.280 nan 0.000 0.505 70 S N -0.561 115.041 115.700 -0.162 0.000 2.441 70 S HA 0.019 4.489 4.470 0.000 0.000 0.224 70 S C 0.986 175.492 174.600 -0.156 0.000 1.043 70 S CA -0.133 57.890 58.200 -0.296 0.000 0.948 70 S CB -0.335 62.798 63.200 -0.111 0.000 0.810 70 S HN 0.055 nan 8.310 nan 0.000 0.504 71 K N 3.915 124.260 120.400 -0.091 0.000 2.366 71 K HA -0.015 4.305 4.320 0.000 0.000 0.272 71 K C 0.116 176.718 176.600 0.003 0.000 1.151 71 K CA 0.133 56.406 56.287 -0.023 0.000 1.173 71 K CB -0.293 32.193 32.500 -0.022 0.000 0.853 71 K HN 0.347 nan 8.250 nan 0.000 0.473 72 R N 4.247 124.757 120.500 0.017 0.000 2.438 72 R HA 0.125 4.465 4.340 0.000 0.000 0.287 72 R C -0.680 175.617 176.300 -0.005 0.000 1.077 72 R CA -0.251 55.812 56.100 -0.061 0.000 1.034 72 R CB 0.311 30.609 30.300 -0.004 0.000 0.993 72 R HN 0.667 nan 8.270 nan 0.000 0.459 73 Y N -0.311 120.064 120.300 0.125 0.000 2.662 73 Y HA 0.544 5.094 4.550 0.000 0.000 0.335 73 Y C -0.763 175.241 175.900 0.173 0.000 1.066 73 Y CA -1.543 56.628 58.100 0.117 0.000 1.116 73 Y CB 0.846 39.361 38.460 0.090 0.000 1.308 73 Y HN 0.491 nan 8.280 nan 0.000 0.502 74 S N 1.071 117.036 115.700 0.441 0.000 2.451 74 S HA 0.769 5.239 4.470 0.000 0.000 0.301 74 S C -1.309 173.531 174.600 0.401 0.000 1.116 74 S CA -0.496 57.894 58.200 0.317 0.000 1.093 74 S CB 0.614 63.905 63.200 0.152 0.000 1.017 74 S HN 1.058 nan 8.310 nan 0.000 0.482 75 Y N -0.635 119.782 120.300 0.195 0.000 2.656 75 Y HA 0.745 5.295 4.550 0.000 0.000 0.334 75 Y C -1.700 174.258 175.900 0.097 0.000 1.179 75 Y CA -1.126 57.053 58.100 0.131 0.000 1.050 75 Y CB 1.018 39.576 38.460 0.164 0.000 1.308 75 Y HN 0.661 nan 8.280 nan 0.000 0.456 76 D N 0.487 120.852 120.400 -0.058 0.000 2.490 76 D HA 0.434 5.074 4.640 0.000 0.000 0.232 76 D C -1.607 174.699 176.300 0.010 0.000 1.053 76 D CA -0.398 53.512 54.000 -0.150 0.000 0.914 76 D CB 2.779 43.547 40.800 -0.053 0.000 1.431 76 D HN 0.884 nan 8.370 nan 0.000 0.483 77 c N 2.645 121.228 118.600 -0.028 0.000 2.437 77 c HA 0.557 5.127 4.570 0.000 0.000 0.307 77 c C -0.819 173.285 174.090 0.024 0.000 1.093 77 c CA -0.367 55.998 56.329 0.059 0.000 1.463 77 c CB -0.974 41.597 42.510 0.102 0.000 1.926 77 c HN 0.401 nan 8.230 nan 0.000 0.420 78 S N 5.130 120.846 115.700 0.026 0.000 2.488 78 S HA 0.332 4.802 4.470 0.000 0.000 0.310 78 S C -0.123 174.488 174.600 0.019 0.000 1.093 78 S CA -0.342 57.866 58.200 0.015 0.000 1.129 78 S CB 0.303 63.508 63.200 0.008 0.000 0.989 78 S HN 0.966 nan 8.310 nan 0.000 0.479 79 E N 1.681 121.892 120.200 0.019 0.000 2.452 79 E HA -0.276 4.074 4.350 0.000 0.000 0.155 79 E C 0.826 177.437 176.600 0.020 0.000 1.746 79 E CA 0.353 56.764 56.400 0.018 0.000 0.636 79 E CB -2.255 27.452 29.700 0.012 0.000 1.069 79 E HN 1.110 nan 8.360 nan 0.000 0.335 80 G N 1.360 110.176 108.800 0.026 0.000 2.184 80 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 80 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 80 G C 0.361 175.275 174.900 0.024 0.000 0.975 80 G CA 0.950 46.064 45.100 0.023 0.000 0.642 80 G HN 1.422 nan 8.290 nan 0.000 0.536 81 T N -0.962 113.610 114.554 0.030 0.000 2.797 81 T HA 0.747 5.097 4.350 0.000 0.000 0.279 81 T C -0.353 174.379 174.700 0.054 0.000 0.991 81 T CA -0.946 61.171 62.100 0.030 0.000 0.979 81 T CB 2.341 71.221 68.868 0.020 0.000 0.943 81 T HN 0.364 nan 8.240 nan 0.000 0.444 82 L N 3.464 124.719 121.223 0.054 0.000 2.307 82 L HA 0.606 4.946 4.340 0.000 0.000 0.282 82 L C 0.483 177.396 176.870 0.072 0.000 1.051 82 L CA -0.149 54.748 54.840 0.094 0.000 0.804 82 L CB 1.673 43.769 42.059 0.061 0.000 1.197 82 L HN 0.907 nan 8.230 nan 0.000 0.431 83 T N 0.360 114.983 114.554 0.115 0.000 2.890 83 T HA 0.264 4.614 4.350 0.000 0.000 0.295 83 T C -0.615 174.151 174.700 0.111 0.000 0.993 83 T CA -0.448 61.697 62.100 0.075 0.000 0.979 83 T CB 0.892 69.790 68.868 0.051 0.000 0.967 83 T HN 0.425 nan 8.240 nan 0.000 0.441 84 c N 5.152 123.784 118.600 0.052 0.000 2.252 84 c HA 0.267 4.837 4.570 0.000 0.000 0.342 84 c C 1.334 175.455 174.090 0.051 0.000 1.110 84 c CA -0.886 55.469 56.329 0.043 0.000 1.581 84 c CB -1.503 40.970 42.510 -0.062 0.000 2.087 84 c HN 0.808 nan 8.230 nan 0.000 0.500 85 K N 1.875 122.325 120.400 0.082 0.000 2.218 85 K HA 0.164 4.484 4.320 0.000 0.000 0.250 85 K C 0.679 177.307 176.600 0.048 0.000 1.024 85 K CA 0.061 56.383 56.287 0.058 0.000 0.842 85 K CB 0.298 32.833 32.500 0.059 0.000 1.041 85 K HN 0.661 nan 8.250 nan 0.000 0.522 86 A N 1.883 124.725 122.820 0.036 0.000 3.168 86 A HA 0.098 4.418 4.320 0.000 0.000 0.260 86 A C -0.372 177.232 177.584 0.033 0.000 1.598 86 A CA -0.126 51.929 52.037 0.030 0.000 1.285 86 A CB -0.274 18.738 19.000 0.020 0.000 1.149 86 A HN 0.639 nan 8.150 nan 0.000 0.630 87 D N -0.965 119.463 120.400 0.045 0.000 2.116 87 D HA 0.010 4.650 4.640 0.000 0.000 0.347 87 D C -0.378 175.956 176.300 0.057 0.000 1.045 87 D CA -0.066 53.962 54.000 0.047 0.000 0.885 87 D CB -0.117 40.714 40.800 0.051 0.000 1.654 87 D HN 0.358 nan 8.370 nan 0.000 0.533 88 N N 3.825 122.568 118.700 0.073 0.000 2.412 88 N HA -0.021 4.719 4.740 0.000 0.000 0.258 88 N C 0.326 175.870 175.510 0.058 0.000 1.236 88 N CA 0.682 53.782 53.050 0.083 0.000 0.882 88 N CB 0.982 39.523 38.487 0.090 0.000 1.066 88 N HN 0.323 nan 8.380 nan 0.000 0.465 89 D N 0.952 121.386 120.400 0.056 0.000 2.425 89 D HA -0.013 4.627 4.640 0.000 0.000 0.274 89 D C 0.784 177.104 176.300 0.033 0.000 1.242 89 D CA -0.440 53.582 54.000 0.036 0.000 1.060 89 D CB 0.772 41.590 40.800 0.030 0.000 1.112 89 D HN 0.467 nan 8.370 nan 0.000 0.561 90 E N -0.808 119.399 120.200 0.012 0.000 2.038 90 E HA -0.218 4.132 4.350 0.000 0.000 0.195 90 E C 2.076 178.685 176.600 0.014 0.000 1.000 90 E CA 1.441 57.838 56.400 -0.004 0.000 0.803 90 E CB -0.121 29.554 29.700 -0.040 0.000 0.750 90 E HN 0.521 nan 8.360 nan 0.000 0.448 91 c N 0.181 118.789 118.600 0.013 0.000 2.508 91 c HA 0.039 4.609 4.570 0.000 0.000 0.280 91 c C 2.957 177.096 174.090 0.081 0.000 1.262 91 c CA 1.346 57.694 56.329 0.031 0.000 1.706 91 c CB -1.145 41.365 42.510 0.000 0.000 2.078 91 c HN 0.572 nan 8.230 nan 0.000 0.480 92 A N 0.732 123.606 122.820 0.090 0.000 1.917 92 A HA -0.035 4.285 4.320 0.000 0.000 0.219 92 A C 2.487 180.135 177.584 0.106 0.000 1.182 92 A CA 2.794 54.924 52.037 0.155 0.000 0.633 92 A CB -1.323 17.781 19.000 0.173 0.000 0.819 92 A HN 0.955 nan 8.150 nan 0.000 0.448 93 A N -1.407 121.460 122.820 0.078 0.000 1.858 93 A HA -0.046 4.275 4.320 0.000 0.000 0.216 93 A C 2.067 179.660 177.584 0.015 0.000 1.190 93 A CA 1.717 53.774 52.037 0.035 0.000 0.617 93 A CB -0.776 18.258 19.000 0.057 0.000 0.827 93 A HN 0.586 nan 8.150 nan 0.000 0.443 94 F N 0.695 120.590 119.950 -0.093 0.000 2.069 94 F HA -0.169 4.358 4.527 0.000 0.000 0.298 94 F C 2.417 178.120 175.800 -0.163 0.000 1.113 94 F CA 1.982 59.913 58.000 -0.115 0.000 1.214 94 F CB -0.459 38.481 39.000 -0.100 0.000 0.978 94 F HN 0.026 nan 8.300 nan 0.000 0.474 95 V N -1.047 118.840 119.914 -0.044 0.000 2.469 95 V HA -0.355 3.765 4.120 0.000 0.000 0.251 95 V C 2.723 178.608 176.094 -0.349 0.000 1.064 95 V CA 1.761 63.951 62.300 -0.185 0.000 1.066 95 V CB -1.203 30.575 31.823 -0.075 0.000 0.667 95 V HN 0.703 nan 8.190 nan 0.000 0.461 96 c N 0.222 118.501 118.600 -0.535 0.000 2.446 96 c HA -0.152 4.418 4.570 0.000 0.000 0.277 96 c C 2.527 176.252 174.090 -0.608 0.000 1.275 96 c CA 1.446 57.113 56.329 -1.103 0.000 1.727 96 c CB -0.952 41.011 42.510 -0.913 0.000 2.010 96 c HN 0.661 nan 8.230 nan 0.000 0.486 97 D N -0.359 119.789 120.400 -0.419 0.000 2.117 97 D HA -0.121 4.519 4.640 0.000 0.000 0.197 97 D C 2.251 178.330 176.300 -0.368 0.000 0.987 97 D CA 1.633 55.423 54.000 -0.350 0.000 0.829 97 D CB -0.301 40.291 40.800 -0.346 0.000 0.961 97 D HN 0.579 nan 8.370 nan 0.000 0.460 98 c N 0.616 118.957 118.600 -0.432 0.000 2.398 98 c HA -0.144 4.426 4.570 0.000 0.000 0.276 98 c C 2.171 176.102 174.090 -0.266 0.000 1.222 98 c CA 0.852 56.971 56.329 -0.349 0.000 1.746 98 c CB -0.806 41.535 42.510 -0.282 0.000 2.039 98 c HN 0.422 nan 8.230 nan 0.000 0.470 99 D N -0.309 119.913 120.400 -0.296 0.000 2.183 99 D HA -0.079 4.561 4.640 0.000 0.000 0.203 99 D C 2.324 178.540 176.300 -0.140 0.000 0.969 99 D CA 0.685 54.501 54.000 -0.308 0.000 0.842 99 D CB -0.536 40.167 40.800 -0.162 0.000 0.957 99 D HN 0.479 nan 8.370 nan 0.000 0.484 100 R N 0.777 121.145 120.500 -0.221 0.000 2.073 100 R HA -0.097 4.243 4.340 0.000 0.000 0.234 100 R C 2.106 178.312 176.300 -0.157 0.000 1.134 100 R CA 0.953 56.950 56.100 -0.172 0.000 0.952 100 R CB -0.286 29.908 30.300 -0.176 0.000 0.850 100 R HN 0.009 nan 8.270 nan 0.000 0.433 101 V N 1.048 120.857 119.914 -0.174 0.000 2.343 101 V HA -0.235 3.885 4.120 0.000 0.000 0.247 101 V C 2.483 178.465 176.094 -0.186 0.000 1.051 101 V CA 1.920 64.126 62.300 -0.156 0.000 1.036 101 V CB -0.661 31.069 31.823 -0.154 0.000 0.654 101 V HN 0.526 nan 8.190 nan 0.000 0.451 102 A N 0.016 122.701 122.820 -0.226 0.000 1.855 102 A HA -0.097 4.223 4.320 0.000 0.000 0.215 102 A C 2.462 179.531 177.584 -0.858 0.000 1.191 102 A CA 2.026 53.804 52.037 -0.431 0.000 0.613 102 A CB -0.955 17.852 19.000 -0.322 0.000 0.829 102 A HN 0.563 nan 8.150 nan 0.000 0.442 103 A N 0.668 123.173 122.820 -0.525 0.000 1.917 103 A HA -0.166 4.154 4.320 0.000 0.000 0.219 103 A C 2.094 179.474 177.584 -0.340 0.000 1.182 103 A CA 1.785 53.509 52.037 -0.521 0.000 0.633 103 A CB -0.904 17.966 19.000 -0.217 0.000 0.819 103 A HN 0.970 nan 8.150 nan 0.000 0.448 104 I N -3.386 117.051 120.570 -0.221 0.000 3.059 104 I HA -0.053 4.117 4.170 0.000 0.000 0.270 104 I C 2.349 178.415 176.117 -0.085 0.000 1.238 104 I CA 0.953 62.182 61.300 -0.119 0.000 1.478 104 I CB -0.811 37.139 38.000 -0.083 0.000 1.097 104 I HN 0.340 nan 8.210 nan 0.000 0.455 105 c N 1.297 119.828 118.600 -0.116 0.000 2.486 105 c HA -0.045 4.526 4.570 0.000 0.000 0.279 105 c C 2.771 176.936 174.090 0.125 0.000 1.302 105 c CA 0.433 56.760 56.329 -0.003 0.000 1.720 105 c CB -0.934 41.578 42.510 0.004 0.000 2.030 105 c HN 0.546 nan 8.230 nan 0.000 0.490 106 F N 2.115 121.957 119.950 -0.180 0.000 2.095 106 F HA -0.019 4.508 4.527 0.000 0.000 0.298 106 F C 2.701 178.386 175.800 -0.192 0.000 1.104 106 F CA 1.260 59.088 58.000 -0.288 0.000 1.232 106 F CB -1.751 36.888 39.000 -0.601 0.000 0.987 106 F HN 0.300 nan 8.300 nan 0.000 0.475 107 A N -0.094 122.751 122.820 0.043 0.000 2.076 107 A HA -0.048 4.272 4.320 0.000 0.000 0.220 107 A C 2.496 180.095 177.584 0.025 0.000 1.160 107 A CA 1.765 53.811 52.037 0.015 0.000 0.653 107 A CB -1.342 17.652 19.000 -0.011 0.000 0.801 107 A HN 0.418 nan 8.150 nan 0.000 0.455 108 G N -1.536 107.283 108.800 0.031 0.000 2.796 108 G HA2 0.430 4.390 3.960 0.000 0.000 0.210 108 G HA3 0.430 4.390 3.960 0.000 0.000 0.210 108 G C 0.612 175.535 174.900 0.038 0.000 1.146 108 G CA 0.653 45.770 45.100 0.029 0.000 0.779 108 G HN 0.762 nan 8.290 nan 0.000 0.535 109 A N 1.272 124.121 122.820 0.048 0.000 2.316 109 A HA 0.686 5.006 4.320 0.000 0.000 0.284 109 A C -2.184 175.435 177.584 0.057 0.000 1.115 109 A CA -1.257 50.806 52.037 0.043 0.000 0.812 109 A CB 0.698 19.714 19.000 0.026 0.000 1.064 109 A HN 0.150 nan 8.150 nan 0.000 0.489 110 P HA 0.142 nan 4.420 nan 0.000 0.279 110 P C -1.383 175.997 177.300 0.134 0.000 1.239 110 P CA 0.038 63.194 63.100 0.094 0.000 0.789 110 P CB 0.509 32.252 31.700 0.072 0.000 0.933 111 Y N 3.291 123.606 120.300 0.025 0.000 2.477 111 Y HA 0.181 4.731 4.550 0.000 0.000 0.349 111 Y C 0.311 176.282 175.900 0.118 0.000 0.977 111 Y CA -0.270 57.854 58.100 0.041 0.000 1.214 111 Y CB 0.296 38.761 38.460 0.008 0.000 1.124 111 Y HN 0.260 nan 8.280 nan 0.000 0.521 112 N N 6.479 125.194 118.700 0.026 0.000 2.527 112 N HA 0.066 4.806 4.740 0.000 0.000 0.236 112 N C 0.502 175.887 175.510 -0.209 0.000 0.999 112 N CA -0.320 52.709 53.050 -0.034 0.000 0.935 112 N CB 1.577 40.057 38.487 -0.012 0.000 1.132 112 N HN 0.621 nan 8.380 nan 0.000 0.511 113 K N 1.430 121.734 120.400 -0.161 0.000 2.228 113 K HA -0.218 4.102 4.320 0.000 0.000 0.205 113 K C 1.090 177.553 176.600 -0.227 0.000 1.045 113 K CA 1.446 57.627 56.287 -0.176 0.000 0.931 113 K CB 0.043 32.525 32.500 -0.029 0.000 0.727 113 K HN 0.505 nan 8.250 nan 0.000 0.458 114 E N 0.496 120.577 120.200 -0.200 0.000 2.338 114 E HA -0.063 4.288 4.350 0.000 0.000 0.197 114 E C 0.658 177.078 176.600 -0.300 0.000 1.007 114 E CA 0.716 56.998 56.400 -0.197 0.000 0.849 114 E CB -0.165 29.453 29.700 -0.136 0.000 0.774 114 E HN 0.292 nan 8.360 nan 0.000 0.506 115 N N 0.451 118.859 118.700 -0.486 0.000 2.268 115 N HA 0.135 4.875 4.740 0.000 0.000 0.204 115 N C -0.316 174.594 175.510 -1.001 0.000 1.124 115 N CA 0.127 52.731 53.050 -0.743 0.000 0.838 115 N CB 0.655 38.571 38.487 -0.951 0.000 0.994 115 N HN 0.217 nan 8.380 nan 0.000 0.489 116 I N 1.054 121.213 120.570 -0.685 0.000 2.385 116 I HA 0.047 4.217 4.170 0.000 0.000 0.294 116 I C 1.035 176.953 176.117 -0.332 0.000 0.988 116 I CA -0.310 60.686 61.300 -0.507 0.000 1.265 116 I CB 0.748 38.535 38.000 -0.355 0.000 1.388 116 I HN 0.172 nan 8.210 nan 0.000 0.480 117 N N 3.901 122.435 118.700 -0.277 0.000 2.725 117 N HA -0.217 4.523 4.740 0.000 0.000 0.251 117 N C -0.564 174.843 175.510 -0.171 0.000 1.031 117 N CA 0.260 53.194 53.050 -0.194 0.000 0.720 117 N CB -0.501 37.887 38.487 -0.165 0.000 0.930 117 N HN 0.548 nan 8.380 nan 0.000 0.543 118 I N 0.446 120.897 120.570 -0.198 0.000 2.581 118 I HA 0.255 4.425 4.170 0.000 0.000 0.288 118 I C 0.801 176.843 176.117 -0.126 0.000 1.047 118 I CA -0.026 61.171 61.300 -0.171 0.000 1.374 118 I CB 0.815 nan 38.000 nan 0.000 1.423 118 I HN 0.361 nan 8.210 nan 0.000 0.549 119 D N 3.470 123.809 120.400 -0.102 0.000 2.489 119 D HA 0.130 4.770 4.640 0.000 0.000 0.237 119 D C 1.673 177.924 176.300 -0.081 0.000 1.212 119 D CA 0.632 54.585 54.000 -0.079 0.000 1.058 119 D CB 0.241 41.003 40.800 -0.063 0.000 1.098 119 D HN 0.802 nan 8.370 nan 0.000 0.509 120 T N -0.178 114.324 114.554 -0.087 0.000 2.635 120 T HA -0.337 4.013 4.350 0.000 0.000 0.267 120 T C 2.091 176.747 174.700 -0.073 0.000 1.040 120 T CA 2.088 64.131 62.100 -0.094 0.000 1.156 120 T CB -1.370 67.439 68.868 -0.099 0.000 0.863 120 T HN 0.457 nan 8.240 nan 0.000 0.430 121 T N 0.745 115.266 114.554 -0.056 0.000 2.814 121 T HA -0.273 4.077 4.350 0.000 0.000 0.264 121 T C 1.961 176.637 174.700 -0.040 0.000 1.050 121 T CA 2.681 64.756 62.100 -0.042 0.000 1.147 121 T CB -1.479 67.370 68.868 -0.032 0.000 0.833 121 T HN 0.818 nan 8.240 nan 0.000 0.498 122 T N -1.932 112.595 114.554 -0.045 0.000 3.026 122 T HA 0.284 4.634 4.350 0.000 0.000 0.245 122 T C 2.029 176.701 174.700 -0.046 0.000 1.004 122 T CA -0.427 61.649 62.100 -0.040 0.000 1.069 122 T CB -0.012 68.833 68.868 -0.037 0.000 1.005 122 T HN 0.278 nan 8.240 nan 0.000 0.472 123 R N 0.292 120.755 120.500 -0.060 0.000 2.299 123 R HA 0.303 4.643 4.340 0.000 0.000 0.197 123 R C 0.214 176.469 176.300 -0.074 0.000 0.971 123 R CA 0.120 56.180 56.100 -0.066 0.000 1.030 123 R CB -0.417 29.834 30.300 -0.082 0.000 0.932 123 R HN 0.441 nan 8.270 nan 0.000 0.477 124 c N 0.000 118.550 118.600 -0.083 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.267 56.329 -0.103 0.000 1.963 124 c CB 0.000 42.403 42.510 -0.178 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568