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 1tza_1_B DATA FIRST_RESID 3 DATA SEQUENCE ALDNSIRVEV KTEYIEQQSS XXXEKYLFSY TITIINLGEQ AAKLETRHWI DATA SEQUENCE ITDANGKTSE VQGAGVVGET PTIPPNTAYQ YTSGTVLDTP FGIXYGTYGX DATA SEQUENCE VSESGEHFNA IIKPFRLATP GLLHLEHHHH HH 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.235 177.584 -0.582 0.000 1.274 3 A CA 0.000 51.828 52.037 -0.349 0.000 0.836 3 A CB 0.000 18.877 19.000 -0.205 0.000 0.831 4 L N 1.792 122.812 121.223 -0.339 0.000 2.472 4 L HA 0.401 4.741 4.340 0.000 0.000 0.273 4 L C 0.473 177.159 176.870 -0.308 0.000 1.254 4 L CA 0.654 55.328 54.840 -0.276 0.000 0.823 4 L CB 0.051 42.030 42.059 -0.132 0.000 1.096 4 L HN 0.456 nan 8.230 nan 0.000 0.521 5 D N 0.643 120.963 120.400 -0.134 0.000 2.352 5 D HA 0.062 4.702 4.640 0.000 0.000 0.238 5 D C 0.631 176.941 176.300 0.017 0.000 1.286 5 D CA 0.897 54.908 54.000 0.019 0.000 0.923 5 D CB 0.357 41.215 40.800 0.096 0.000 1.146 5 D HN 0.680 nan 8.370 nan 0.000 0.471 6 N N -0.942 117.806 118.700 0.079 0.000 2.961 6 N HA -0.250 4.490 4.740 0.000 0.000 0.223 6 N C 0.994 176.537 175.510 0.055 0.000 0.866 6 N CA 1.294 54.380 53.050 0.060 0.000 1.030 6 N CB -1.650 36.855 38.487 0.030 0.000 1.037 6 N HN 0.414 nan 8.380 nan 0.000 0.608 7 S N -0.492 115.233 115.700 0.041 0.000 2.522 7 S HA 0.141 4.611 4.470 0.000 0.000 0.227 7 S C 0.696 175.358 174.600 0.104 0.000 0.986 7 S CA 0.092 58.311 58.200 0.032 0.000 0.929 7 S CB 0.306 63.477 63.200 -0.049 0.000 0.769 7 S HN 0.293 nan 8.310 nan 0.000 0.529 8 I N 2.262 122.933 120.570 0.168 0.000 2.389 8 I HA 0.470 4.640 4.170 0.000 0.000 0.288 8 I C -0.008 176.200 176.117 0.153 0.000 0.999 8 I CA -0.433 60.981 61.300 0.189 0.000 1.129 8 I CB 1.648 39.810 38.000 0.270 0.000 1.288 8 I HN 0.244 nan 8.210 nan 0.000 0.444 9 R N 5.729 126.306 120.500 0.129 0.000 2.393 9 R HA 0.704 5.044 4.340 0.000 0.000 0.310 9 R C -1.638 174.741 176.300 0.132 0.000 0.968 9 R CA -0.443 55.724 56.100 0.112 0.000 0.867 9 R CB 1.829 32.179 30.300 0.083 0.000 1.124 9 R HN 0.406 nan 8.270 nan 0.000 0.450 10 V N 4.380 124.375 119.914 0.134 0.000 2.384 10 V HA 0.333 4.453 4.120 0.000 0.000 0.287 10 V C -0.388 175.769 176.094 0.105 0.000 1.020 10 V CA -0.686 61.709 62.300 0.159 0.000 0.850 10 V CB 1.519 33.462 31.823 0.200 0.000 0.987 10 V HN 0.813 nan 8.190 nan 0.000 0.436 11 E N 3.250 123.497 120.200 0.079 0.000 2.195 11 E HA 0.764 5.115 4.350 0.000 0.000 0.271 11 E C -1.394 175.187 176.600 -0.031 0.000 0.923 11 E CA -0.700 55.715 56.400 0.025 0.000 0.790 11 E CB 2.807 32.519 29.700 0.020 0.000 1.155 11 E HN 0.436 nan 8.360 nan 0.000 0.402 12 V N 2.340 122.195 119.914 -0.099 0.000 2.841 12 V HA 0.434 4.555 4.120 0.000 0.000 0.310 12 V C -0.598 175.364 176.094 -0.221 0.000 1.090 12 V CA -0.912 61.238 62.300 -0.249 0.000 0.930 12 V CB 2.117 33.595 31.823 -0.575 0.000 1.014 12 V HN 0.586 nan 8.190 nan 0.000 0.425 13 K N 1.744 122.016 120.400 -0.213 0.000 2.469 13 K HA 0.816 5.136 4.320 0.000 0.000 0.254 13 K C -0.709 175.835 176.600 -0.094 0.000 0.939 13 K CA -0.688 55.529 56.287 -0.116 0.000 0.812 13 K CB 2.653 35.116 32.500 -0.062 0.000 1.301 13 K HN 0.937 nan 8.250 nan 0.000 0.433 14 T N -1.727 112.826 114.554 -0.002 0.000 2.864 14 T HA 0.560 4.910 4.350 0.000 0.000 0.289 14 T C -1.230 173.566 174.700 0.159 0.000 1.082 14 T CA -0.826 61.337 62.100 0.106 0.000 1.009 14 T CB 2.157 71.132 68.868 0.178 0.000 1.234 14 T HN 0.636 nan 8.240 nan 0.000 0.526 15 E N 0.545 120.895 120.200 0.250 0.000 2.406 15 E HA 0.265 4.616 4.350 0.000 0.000 0.297 15 E C -1.965 174.839 176.600 0.340 0.000 0.917 15 E CA -0.795 55.752 56.400 0.243 0.000 0.795 15 E CB 1.522 31.291 29.700 0.115 0.000 1.285 15 E HN 0.719 nan 8.360 nan 0.000 0.400 16 Y N 6.954 127.383 120.300 0.214 0.000 2.569 16 Y HA 0.086 4.636 4.550 0.000 0.000 0.332 16 Y C 0.289 176.128 175.900 -0.102 0.000 1.120 16 Y CA 0.049 58.118 58.100 -0.052 0.000 1.416 16 Y CB 0.403 38.852 38.460 -0.018 0.000 1.210 16 Y HN 0.605 nan 8.280 nan 0.000 0.528 17 I N 3.369 123.614 120.570 -0.543 0.000 2.499 17 I HA 0.117 4.287 4.170 0.000 0.000 0.243 17 I C 0.384 176.078 176.117 -0.705 0.000 1.085 17 I CA 0.877 61.885 61.300 -0.486 0.000 1.422 17 I CB -0.692 37.159 38.000 -0.250 0.000 1.165 17 I HN 0.699 nan 8.210 nan 0.000 0.440 18 E N 0.495 120.209 120.200 -0.809 0.000 2.400 18 E HA 0.127 4.477 4.350 0.000 0.000 0.285 18 E C -1.215 175.202 176.600 -0.304 0.000 1.005 18 E CA -0.469 55.594 56.400 -0.562 0.000 0.816 18 E CB 1.543 31.067 29.700 -0.293 0.000 1.220 18 E HN 0.149 nan 8.360 nan 0.000 0.426 19 Q N 2.747 122.470 119.800 -0.128 0.000 2.288 19 Q HA 0.193 4.534 4.340 0.000 0.000 0.258 19 Q C -0.926 174.952 176.000 -0.204 0.000 0.957 19 Q CA -0.175 55.542 55.803 -0.143 0.000 0.919 19 Q CB 1.080 29.779 28.738 -0.066 0.000 1.185 19 Q HN 0.383 nan 8.270 nan 0.000 0.408 20 Q N 2.186 121.829 119.800 -0.261 0.000 2.730 20 Q HA 0.267 4.608 4.340 0.000 0.000 0.244 20 Q C -1.233 174.663 176.000 -0.175 0.000 1.176 20 Q CA -0.091 55.608 55.803 -0.173 0.000 1.024 20 Q CB 1.201 29.865 28.738 -0.123 0.000 1.215 20 Q HN 0.582 nan 8.270 nan 0.000 0.542 21 S N 0.807 116.418 115.700 -0.149 0.000 2.488 21 S HA 0.305 4.775 4.470 0.000 0.000 0.278 21 S C -0.040 174.517 174.600 -0.071 0.000 1.259 21 S CA -0.251 57.883 58.200 -0.111 0.000 1.061 21 S CB 0.791 63.944 63.200 -0.079 0.000 0.910 21 S HN 0.407 nan 8.310 nan 0.000 0.491 27 K N 1.660 121.892 120.400 -0.281 0.000 2.435 27 K HA 0.526 4.846 4.320 0.000 0.000 0.251 27 K C -1.586 174.786 176.600 -0.380 0.000 0.954 27 K CA -0.884 55.320 56.287 -0.139 0.000 0.820 27 K CB 1.714 34.180 32.500 -0.057 0.000 1.292 27 K HN 0.568 nan 8.250 nan 0.000 0.436 28 Y N 0.778 121.128 120.300 0.085 0.000 2.346 28 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 28 Y C -0.389 175.526 175.900 0.026 0.000 0.985 28 Y CA -0.991 57.156 58.100 0.078 0.000 1.112 28 Y CB 1.618 40.136 38.460 0.096 0.000 1.170 28 Y HN 0.350 nan 8.280 nan 0.000 0.447 29 L N 4.692 125.924 121.223 0.015 0.000 2.276 29 L HA 0.634 4.974 4.340 0.000 0.000 0.286 29 L C -1.664 175.104 176.870 -0.170 0.000 1.061 29 L CA -0.208 54.620 54.840 -0.019 0.000 0.807 29 L CB -0.189 41.831 42.059 -0.065 0.000 1.177 29 L HN 0.421 nan 8.230 nan 0.000 0.429 30 F N 2.527 122.584 119.950 0.177 0.000 2.561 30 F HA 0.705 5.232 4.527 0.000 0.000 0.321 30 F C 0.320 176.178 175.800 0.097 0.000 1.065 30 F CA -0.383 57.729 58.000 0.187 0.000 0.934 30 F CB 2.265 41.406 39.000 0.235 0.000 1.215 30 F HN 0.561 nan 8.300 nan 0.000 0.471 31 S N 1.204 117.064 115.700 0.267 0.000 2.566 31 S HA 0.826 5.296 4.470 0.000 0.000 0.298 31 S C -1.606 173.067 174.600 0.123 0.000 1.083 31 S CA -0.588 57.647 58.200 0.058 0.000 0.978 31 S CB 1.703 64.896 63.200 -0.012 0.000 1.073 31 S HN 0.618 nan 8.310 nan 0.000 0.491 32 Y N -1.474 118.827 120.300 0.003 0.000 2.433 32 Y HA 0.736 5.286 4.550 0.000 0.000 0.337 32 Y C -0.927 174.860 175.900 -0.188 0.000 1.026 32 Y CA -1.016 57.020 58.100 -0.107 0.000 1.037 32 Y CB 1.091 39.458 38.460 -0.155 0.000 1.245 32 Y HN 0.567 nan 8.280 nan 0.000 0.443 33 T N 5.909 120.428 114.554 -0.058 0.000 2.772 33 T HA 0.595 4.945 4.350 0.000 0.000 0.288 33 T C -0.376 174.213 174.700 -0.185 0.000 0.994 33 T CA -0.369 61.632 62.100 -0.164 0.000 0.951 33 T CB 0.296 69.094 68.868 -0.117 0.000 0.933 33 T HN 0.615 nan 8.240 nan 0.000 0.447 34 I N 2.827 123.207 120.570 -0.317 0.000 2.441 34 I HA 0.371 4.541 4.170 0.000 0.000 0.295 34 I C 0.157 176.223 176.117 -0.084 0.000 0.994 34 I CA -0.700 60.491 61.300 -0.181 0.000 1.144 34 I CB 1.922 39.866 38.000 -0.094 0.000 1.314 34 I HN 0.469 nan 8.210 nan 0.000 0.445 35 T N 6.923 121.486 114.554 0.014 0.000 2.772 35 T HA 0.554 4.904 4.350 0.000 0.000 0.288 35 T C -0.157 174.627 174.700 0.139 0.000 0.994 35 T CA -0.306 61.827 62.100 0.054 0.000 0.951 35 T CB 0.721 69.601 68.868 0.020 0.000 0.933 35 T HN 0.257 nan 8.240 nan 0.000 0.447 36 I N 4.230 124.924 120.570 0.206 0.000 2.307 36 I HA 0.432 4.602 4.170 0.000 0.000 0.289 36 I C -0.444 175.776 176.117 0.172 0.000 1.021 36 I CA -0.854 60.578 61.300 0.220 0.000 1.224 36 I CB 0.991 39.138 38.000 0.244 0.000 1.376 36 I HN 0.460 nan 8.210 nan 0.000 0.470 37 I N 6.819 127.471 120.570 0.137 0.000 2.377 37 I HA 0.391 4.561 4.170 0.000 0.000 0.293 37 I C -0.460 175.721 176.117 0.107 0.000 0.987 37 I CA -0.163 61.203 61.300 0.109 0.000 1.185 37 I CB 1.308 39.358 38.000 0.083 0.000 1.341 37 I HN 0.446 nan 8.210 nan 0.000 0.455 38 N N 6.992 125.749 118.700 0.095 0.000 2.457 38 N HA 0.356 5.096 4.740 0.000 0.000 0.250 38 N C -0.530 175.021 175.510 0.068 0.000 0.982 38 N CA -0.284 52.821 53.050 0.092 0.000 0.941 38 N CB 0.736 39.277 38.487 0.090 0.000 1.120 38 N HN 0.707 nan 8.380 nan 0.000 0.505 39 L N 1.772 123.032 121.223 0.061 0.000 2.818 39 L HA 0.451 4.791 4.340 0.000 0.000 0.243 39 L C 1.318 178.204 176.870 0.026 0.000 1.185 39 L CA -0.512 54.352 54.840 0.041 0.000 0.988 39 L CB 0.200 42.282 42.059 0.039 0.000 1.292 39 L HN 0.476 nan 8.230 nan 0.000 0.519 40 G N -0.673 108.142 108.800 0.026 0.000 2.557 40 G HA2 0.161 4.121 3.960 0.000 0.000 0.292 40 G HA3 0.161 4.121 3.960 0.000 0.000 0.292 40 G C 0.592 175.492 174.900 0.000 0.000 1.237 40 G CA -0.283 44.817 45.100 0.000 0.000 0.978 40 G HN -0.000 nan 8.290 nan 0.000 0.498 41 E N -0.388 119.804 120.200 -0.014 0.000 2.072 41 E HA -0.065 4.285 4.350 0.000 0.000 0.190 41 E C 1.330 177.929 176.600 -0.001 0.000 0.982 41 E CA 0.971 57.366 56.400 -0.008 0.000 0.803 41 E CB -0.012 29.678 29.700 -0.016 0.000 0.755 41 E HN 0.725 nan 8.360 nan 0.000 0.453 42 Q N -0.307 119.491 119.800 -0.003 0.000 2.333 42 Q HA 0.682 5.023 4.340 0.000 0.000 0.266 42 Q C -0.478 175.537 176.000 0.025 0.000 1.053 42 Q CA -0.833 54.975 55.803 0.008 0.000 0.890 42 Q CB 1.423 30.163 28.738 0.004 0.000 1.337 42 Q HN -0.076 nan 8.270 nan 0.000 0.474 43 A N 0.275 123.111 122.820 0.027 0.000 2.332 43 A HA 0.657 4.977 4.320 0.000 0.000 0.258 43 A C -0.573 177.044 177.584 0.056 0.000 1.087 43 A CA 0.174 52.231 52.037 0.034 0.000 0.802 43 A CB 0.305 19.315 19.000 0.017 0.000 1.042 43 A HN 0.818 nan 8.150 nan 0.000 0.489 44 A N 0.890 123.745 122.820 0.059 0.000 2.475 44 A HA 0.684 5.004 4.320 0.000 0.000 0.301 44 A C -0.478 177.089 177.584 -0.028 0.000 1.059 44 A CA -0.650 51.436 52.037 0.082 0.000 0.710 44 A CB 1.201 20.337 19.000 0.227 0.000 1.288 44 A HN 0.864 nan 8.150 nan 0.000 0.408 45 K N 2.024 122.372 120.400 -0.088 0.000 2.221 45 K HA 0.610 4.931 4.320 0.000 0.000 0.258 45 K C -1.438 175.021 176.600 -0.234 0.000 0.944 45 K CA -0.577 55.614 56.287 -0.161 0.000 0.823 45 K CB 1.402 33.816 32.500 -0.145 0.000 1.113 45 K HN 0.720 nan 8.250 nan 0.000 0.431 46 L N 4.839 125.894 121.223 -0.280 0.000 2.283 46 L HA 0.196 4.537 4.340 0.000 0.000 0.287 46 L C 0.466 177.178 176.870 -0.264 0.000 1.073 46 L CA 0.225 54.874 54.840 -0.318 0.000 0.822 46 L CB 0.626 42.423 42.059 -0.435 0.000 1.186 46 L HN 0.879 nan 8.230 nan 0.000 0.436 47 E N 1.962 122.028 120.200 -0.222 0.000 2.290 47 E HA 0.070 4.420 4.350 0.000 0.000 0.197 47 E C -0.025 176.505 176.600 -0.116 0.000 0.948 47 E CA 0.615 56.917 56.400 -0.164 0.000 0.895 47 E CB 0.652 30.256 29.700 -0.159 0.000 0.865 47 E HN 0.791 nan 8.360 nan 0.000 0.486 48 T N -0.780 113.714 114.554 -0.099 0.000 2.841 48 T HA 0.603 4.953 4.350 0.000 0.000 0.296 48 T C -0.781 173.922 174.700 0.006 0.000 1.166 48 T CA -1.184 60.888 62.100 -0.048 0.000 1.007 48 T CB 2.325 71.169 68.868 -0.039 0.000 1.253 48 T HN 0.108 nan 8.240 nan 0.000 0.511 49 R N 0.031 120.543 120.500 0.020 0.000 2.771 49 R HA 0.734 5.074 4.340 0.000 0.000 0.274 49 R C -1.814 174.446 176.300 -0.067 0.000 0.987 49 R CA -0.980 55.120 56.100 0.001 0.000 0.908 49 R CB 1.407 31.735 30.300 0.047 0.000 1.213 49 R HN 0.812 nan 8.270 nan 0.000 0.468 50 H N 1.630 120.452 119.070 -0.412 0.000 3.162 50 H HA 0.339 4.895 4.556 0.000 0.000 0.309 50 H C -1.929 173.169 175.328 -0.383 0.000 1.156 50 H CA -1.288 54.588 56.048 -0.287 0.000 1.586 50 H CB 0.360 30.009 29.762 -0.187 0.000 1.740 50 H HN 0.681 nan 8.280 nan 0.000 0.525 51 W N 5.020 126.314 121.300 -0.010 0.000 2.449 51 W HA 0.454 5.114 4.660 0.000 0.000 0.331 51 W C -0.221 176.096 176.519 -0.336 0.000 1.119 51 W CA -1.141 56.080 57.345 -0.206 0.000 1.240 51 W CB 1.335 30.751 29.460 -0.074 0.000 1.251 51 W HN 0.510 nan 8.180 nan 0.000 0.576 52 I N 4.465 124.907 120.570 -0.213 0.000 2.468 52 I HA 0.466 4.636 4.170 0.000 0.000 0.284 52 I C -1.321 174.563 176.117 -0.388 0.000 1.038 52 I CA -0.879 60.168 61.300 -0.423 0.000 1.083 52 I CB 0.366 37.852 38.000 -0.857 0.000 1.223 52 I HN 0.287 nan 8.210 nan 0.000 0.443 53 I N 6.572 127.018 120.570 -0.207 0.000 2.441 53 I HA 0.541 4.712 4.170 0.000 0.000 0.295 53 I C -0.356 175.686 176.117 -0.125 0.000 0.994 53 I CA -0.367 60.819 61.300 -0.190 0.000 1.144 53 I CB 2.097 40.011 38.000 -0.144 0.000 1.314 53 I HN 0.483 nan 8.210 nan 0.000 0.445 54 T N 3.578 118.062 114.554 -0.117 0.000 2.879 54 T HA 0.330 4.680 4.350 0.000 0.000 0.290 54 T C -0.804 173.842 174.700 -0.090 0.000 0.993 54 T CA -0.840 61.218 62.100 -0.070 0.000 0.975 54 T CB 1.324 70.180 68.868 -0.020 0.000 0.981 54 T HN 0.656 nan 8.240 nan 0.000 0.439 55 D N 1.774 122.120 120.400 -0.091 0.000 2.466 55 D HA 0.569 5.209 4.640 0.000 0.000 0.262 55 D C 1.510 177.701 176.300 -0.181 0.000 1.177 55 D CA -0.800 53.114 54.000 -0.143 0.000 1.035 55 D CB 0.448 41.174 40.800 -0.123 0.000 1.105 55 D HN 0.403 nan 8.370 nan 0.000 0.551 56 A N -0.083 122.515 122.820 -0.371 0.000 2.076 56 A HA -0.232 4.089 4.320 0.000 0.000 0.220 56 A C 1.519 178.981 177.584 -0.204 0.000 1.160 56 A CA 1.436 53.200 52.037 -0.455 0.000 0.653 56 A CB -1.119 17.188 19.000 -1.154 0.000 0.801 56 A HN 0.681 nan 8.150 nan 0.000 0.455 57 N N -1.657 116.948 118.700 -0.158 0.000 2.353 57 N HA 0.287 5.028 4.740 0.000 0.000 0.185 57 N C 1.010 176.492 175.510 -0.047 0.000 1.098 57 N CA 0.421 53.421 53.050 -0.083 0.000 0.872 57 N CB 0.253 38.699 38.487 -0.069 0.000 0.970 57 N HN 0.577 nan 8.380 nan 0.000 0.467 58 G N 1.569 110.341 108.800 -0.047 0.000 2.175 58 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 58 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 58 G C 0.085 174.973 174.900 -0.020 0.000 0.982 58 G CA -0.237 44.849 45.100 -0.024 0.000 0.641 58 G HN 0.328 nan 8.290 nan 0.000 0.527 59 K N 1.142 121.525 120.400 -0.029 0.000 2.339 59 K HA 0.503 4.823 4.320 0.000 0.000 0.286 59 K C -0.141 176.447 176.600 -0.021 0.000 1.050 59 K CA 0.450 56.726 56.287 -0.019 0.000 0.956 59 K CB 0.539 33.028 32.500 -0.018 0.000 0.990 59 K HN 0.107 nan 8.250 nan 0.000 0.475 60 T N 1.916 116.463 114.554 -0.012 0.000 2.856 60 T HA 0.450 4.800 4.350 0.000 0.000 0.283 60 T C -1.098 173.598 174.700 -0.008 0.000 1.008 60 T CA -0.583 61.507 62.100 -0.016 0.000 0.997 60 T CB 1.030 69.892 68.868 -0.009 0.000 0.992 60 T HN 0.707 nan 8.240 nan 0.000 0.454 61 S N 3.191 118.882 115.700 -0.014 0.000 2.595 61 S HA 0.756 5.226 4.470 0.000 0.000 0.281 61 S C -1.158 173.451 174.600 0.015 0.000 1.117 61 S CA -0.918 57.287 58.200 0.009 0.000 0.873 61 S CB 2.043 65.254 63.200 0.019 0.000 1.108 61 S HN 0.766 nan 8.310 nan 0.000 0.477 62 E N 0.377 120.610 120.200 0.055 0.000 2.288 62 E HA 0.675 5.026 4.350 0.000 0.000 0.268 62 E C -1.587 175.102 176.600 0.150 0.000 0.885 62 E CA -1.094 55.370 56.400 0.107 0.000 0.767 62 E CB 2.382 32.172 29.700 0.150 0.000 1.220 62 E HN 0.499 nan 8.360 nan 0.000 0.427 63 V N 2.532 122.585 119.914 0.231 0.000 2.525 63 V HA 0.301 4.421 4.120 0.000 0.000 0.299 63 V C -0.653 175.586 176.094 0.242 0.000 1.034 63 V CA -0.864 61.577 62.300 0.235 0.000 0.863 63 V CB 1.652 33.662 31.823 0.311 0.000 0.999 63 V HN 0.569 nan 8.190 nan 0.000 0.423 64 Q N 2.251 122.124 119.800 0.122 0.000 2.330 64 Q HA 0.798 5.138 4.340 0.000 0.000 0.269 64 Q C -0.100 175.922 176.000 0.038 0.000 1.022 64 Q CA -0.204 55.616 55.803 0.028 0.000 0.796 64 Q CB 2.654 31.322 28.738 -0.118 0.000 1.271 64 Q HN 1.045 nan 8.270 nan 0.000 0.450 65 G N 0.362 109.184 108.800 0.036 0.000 2.600 65 G HA2 0.634 4.594 3.960 0.000 0.000 0.293 65 G HA3 0.634 4.594 3.960 0.000 0.000 0.293 65 G C -1.675 173.232 174.900 0.013 0.000 1.408 65 G CA -0.339 44.782 45.100 0.035 0.000 0.782 65 G HN 0.559 nan 8.290 nan 0.000 0.482 66 A N -0.395 122.427 122.820 0.003 0.000 2.366 66 A HA 0.790 5.111 4.320 0.000 0.000 0.272 66 A C 1.278 178.840 177.584 -0.036 0.000 1.135 66 A CA 1.203 53.226 52.037 -0.023 0.000 0.804 66 A CB -0.049 18.937 19.000 -0.024 0.000 1.064 66 A HN 2.751 nan 8.150 nan 0.000 0.499 67 G N 0.286 109.041 108.800 -0.076 0.000 2.633 67 G HA2 0.143 4.103 3.960 0.000 0.000 0.263 67 G HA3 0.143 4.103 3.960 0.000 0.000 0.263 67 G C 0.087 174.918 174.900 -0.114 0.000 1.310 67 G CA 0.382 45.404 45.100 -0.130 0.000 0.914 67 G HN 2.368 nan 8.290 nan 0.000 0.569 68 V N -3.717 116.075 119.914 -0.203 0.000 2.709 68 V HA 0.732 4.852 4.120 0.000 0.000 0.308 68 V C 1.404 177.358 176.094 -0.233 0.000 1.062 68 V CA 0.391 62.535 62.300 -0.260 0.000 0.901 68 V CB 1.017 32.411 31.823 -0.715 0.000 1.003 68 V HN 2.759 nan 8.190 nan 0.000 0.425 69 V N 0.185 120.042 119.914 -0.093 0.000 4.614 69 V HA -0.150 3.970 4.120 0.000 0.000 0.246 69 V C 1.436 177.522 176.094 -0.013 0.000 0.564 69 V CA 1.538 63.831 62.300 -0.011 0.000 0.790 69 V CB -2.284 29.552 31.823 0.023 0.000 0.747 69 V HN 3.059 nan 8.190 nan 0.000 1.119 70 G N -1.106 107.682 108.800 -0.019 0.000 2.179 70 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 70 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 70 G C 0.074 174.951 174.900 -0.038 0.000 0.977 70 G CA 1.040 46.130 45.100 -0.017 0.000 0.641 70 G HN 1.802 nan 8.290 nan 0.000 0.533 71 E N 0.238 120.396 120.200 -0.070 0.000 2.277 71 E HA 0.657 5.007 4.350 0.000 0.000 0.266 71 E C 0.030 176.528 176.600 -0.170 0.000 0.901 71 E CA -0.181 56.162 56.400 -0.094 0.000 0.782 71 E CB 1.265 30.932 29.700 -0.055 0.000 1.228 71 E HN 0.311 nan 8.360 nan 0.000 0.424 72 T N 1.666 116.116 114.554 -0.173 0.000 3.378 72 T HA 0.393 4.743 4.350 0.000 0.000 0.359 72 T C -2.318 172.227 174.700 -0.259 0.000 1.815 72 T CA -1.680 60.291 62.100 -0.215 0.000 1.509 72 T CB 0.417 69.195 68.868 -0.152 0.000 1.049 72 T HN 0.269 nan 8.240 nan 0.000 0.705 73 P HA 0.203 nan 4.420 nan 0.000 0.269 73 P C -0.494 176.605 177.300 -0.335 0.000 1.209 73 P CA 0.022 62.849 63.100 -0.455 0.000 0.776 73 P CB 0.721 31.797 31.700 -1.041 0.000 0.876 74 T N 3.478 117.906 114.554 -0.210 0.000 2.758 74 T HA 0.467 4.817 4.350 0.000 0.000 0.285 74 T C 0.311 174.956 174.700 -0.092 0.000 0.981 74 T CA -0.297 61.725 62.100 -0.130 0.000 0.965 74 T CB 0.094 68.917 68.868 -0.076 0.000 0.927 74 T HN 0.229 nan 8.240 nan 0.000 0.448 75 I N 6.142 126.672 120.570 -0.066 0.000 2.337 75 I HA 0.291 4.461 4.170 0.000 0.000 0.285 75 I C -2.261 173.870 176.117 0.023 0.000 1.041 75 I CA -2.487 58.812 61.300 -0.002 0.000 1.199 75 I CB 1.299 39.311 38.000 0.020 0.000 1.370 75 I HN 0.292 nan 8.210 nan 0.000 0.470 76 P HA 0.119 nan 4.420 nan 0.000 0.271 76 P C -2.456 174.866 177.300 0.036 0.000 1.233 76 P CA -0.914 62.203 63.100 0.028 0.000 0.789 76 P CB -0.184 31.531 31.700 0.026 0.000 0.951 77 P HA -0.004 nan 4.420 nan 0.000 0.267 77 P C -0.349 176.972 177.300 0.034 0.000 1.200 77 P CA 0.517 63.636 63.100 0.032 0.000 0.772 77 P CB -0.260 31.453 31.700 0.022 0.000 0.855 78 N N -1.973 116.749 118.700 0.036 0.000 2.708 78 N HA -0.154 4.586 4.740 0.000 0.000 0.249 78 N C -0.702 174.833 175.510 0.041 0.000 1.097 78 N CA 1.003 54.074 53.050 0.035 0.000 0.710 78 N CB -1.557 36.946 38.487 0.027 0.000 1.032 78 N HN 0.385 nan 8.380 nan 0.000 0.551 79 T N -0.371 114.214 114.554 0.051 0.000 2.908 79 T HA 0.785 5.135 4.350 0.000 0.000 0.290 79 T C -0.310 174.438 174.700 0.080 0.000 1.034 79 T CA -0.274 61.862 62.100 0.060 0.000 1.010 79 T CB 2.013 70.918 68.868 0.062 0.000 1.068 79 T HN 0.252 nan 8.240 nan 0.000 0.481 80 A N 2.126 124.997 122.820 0.085 0.000 2.331 80 A HA 0.695 5.015 4.320 0.000 0.000 0.320 80 A C -1.572 176.093 177.584 0.136 0.000 1.138 80 A CA -0.629 51.469 52.037 0.102 0.000 0.790 80 A CB 0.659 19.697 19.000 0.064 0.000 1.206 80 A HN 0.871 nan 8.150 nan 0.000 0.470 81 Y N 2.165 122.496 120.300 0.050 0.000 2.331 81 Y HA 0.537 5.087 4.550 0.000 0.000 0.338 81 Y C 0.110 176.072 175.900 0.103 0.000 0.976 81 Y CA -0.184 57.952 58.100 0.061 0.000 1.137 81 Y CB 1.085 39.569 38.460 0.041 0.000 1.172 81 Y HN 0.767 nan 8.280 nan 0.000 0.478 82 Q N 6.342 125.844 119.800 -0.497 0.000 2.309 82 Q HA 0.485 4.825 4.340 0.000 0.000 0.264 82 Q C -1.913 173.855 176.000 -0.386 0.000 1.008 82 Q CA -0.873 54.737 55.803 -0.320 0.000 0.853 82 Q CB 1.962 30.596 28.738 -0.173 0.000 1.314 82 Q HN 0.790 nan 8.270 nan 0.000 0.448 83 Y N -1.235 118.918 120.300 -0.245 0.000 2.638 83 Y HA 0.676 5.226 4.550 0.000 0.000 0.335 83 Y C -1.709 174.178 175.900 -0.021 0.000 1.155 83 Y CA -0.835 57.184 58.100 -0.136 0.000 1.046 83 Y CB 1.622 40.067 38.460 -0.025 0.000 1.303 83 Y HN 0.450 nan 8.280 nan 0.000 0.460 84 T N 2.118 116.715 114.554 0.072 0.000 2.876 84 T HA 0.684 5.034 4.350 0.000 0.000 0.289 84 T C -0.950 173.727 174.700 -0.039 0.000 1.014 84 T CA -0.519 61.516 62.100 -0.109 0.000 0.986 84 T CB 1.661 70.472 68.868 -0.095 0.000 1.021 84 T HN 0.849 nan 8.240 nan 0.000 0.458 85 S N 0.755 116.211 115.700 -0.406 0.000 3.121 85 S HA 0.969 5.439 4.470 0.000 0.000 0.324 85 S C -0.821 173.317 174.600 -0.770 0.000 1.192 85 S CA 0.039 57.963 58.200 -0.460 0.000 0.937 85 S CB 1.363 64.409 63.200 -0.258 0.000 1.336 85 S HN 1.191 nan 8.310 nan 0.000 0.664 86 G N -0.465 107.986 108.800 -0.580 0.000 2.550 86 G HA2 0.565 4.526 3.960 0.000 0.000 0.293 86 G HA3 0.565 4.526 3.960 0.000 0.000 0.293 86 G C -1.403 173.557 174.900 0.100 0.000 1.402 86 G CA 0.117 45.088 45.100 -0.216 0.000 0.784 86 G HN 0.788 nan 8.290 nan 0.000 0.482 87 T N -1.394 113.290 114.554 0.216 0.000 2.889 87 T HA 0.543 4.894 4.350 0.000 0.000 0.315 87 T C -1.555 173.293 174.700 0.246 0.000 1.291 87 T CA -0.269 61.955 62.100 0.207 0.000 1.028 87 T CB 1.828 70.803 68.868 0.179 0.000 1.235 87 T HN 0.794 nan 8.240 nan 0.000 0.491 88 V N 5.068 125.093 119.914 0.186 0.000 2.384 88 V HA 0.555 4.676 4.120 0.000 0.000 0.287 88 V C -0.052 176.168 176.094 0.209 0.000 1.020 88 V CA -0.662 61.757 62.300 0.199 0.000 0.850 88 V CB 1.218 33.109 31.823 0.115 0.000 0.987 88 V HN 0.714 nan 8.190 nan 0.000 0.436 89 L N 2.969 124.379 121.223 0.312 0.000 2.358 89 L HA 0.560 4.901 4.340 0.000 0.000 0.268 89 L C 0.615 177.641 176.870 0.260 0.000 1.032 89 L CA -0.645 54.345 54.840 0.250 0.000 0.805 89 L CB 1.684 43.910 42.059 0.279 0.000 1.253 89 L HN 0.527 nan 8.230 nan 0.000 0.452 90 D N -0.617 119.880 120.400 0.161 0.000 2.354 90 D HA 0.025 4.665 4.640 0.000 0.000 0.209 90 D C 0.573 176.990 176.300 0.196 0.000 1.015 90 D CA 0.533 54.629 54.000 0.160 0.000 0.867 90 D CB 0.442 41.283 40.800 0.067 0.000 0.933 90 D HN 0.636 nan 8.370 nan 0.000 0.520 91 T N -2.932 111.662 114.554 0.066 0.000 2.916 91 T HA 0.392 4.742 4.350 0.000 0.000 0.292 91 T C -2.387 172.003 174.700 -0.516 0.000 1.055 91 T CA -1.770 60.198 62.100 -0.220 0.000 1.009 91 T CB 2.919 71.545 68.868 -0.404 0.000 1.118 91 T HN -0.313 nan 8.240 nan 0.000 0.497 92 P HA 0.163 nan 4.420 nan 0.000 0.242 92 P C -0.321 176.926 177.300 -0.088 0.000 1.197 92 P CA 0.228 62.825 63.100 -0.840 0.000 0.765 92 P CB -0.612 30.651 31.700 -0.727 0.000 0.936 93 F N -3.092 116.752 119.950 -0.176 0.000 2.719 93 F HA 0.783 5.310 4.527 0.001 0.000 0.309 93 F C -0.632 175.058 175.800 -0.184 0.000 1.138 93 F CA -1.045 56.851 58.000 -0.173 0.000 0.943 93 F CB 0.753 39.673 39.000 -0.132 0.000 1.304 93 F HN -0.058 nan 8.300 nan 0.000 0.445 94 G N 1.252 110.050 108.800 -0.003 0.000 2.489 94 G HA2 0.615 4.576 3.960 0.000 0.000 0.305 94 G HA3 0.615 4.576 3.960 0.000 0.000 0.305 94 G C -2.290 172.543 174.900 -0.111 0.000 1.311 94 G CA -0.827 44.227 45.100 -0.077 0.000 0.813 94 G HN 0.645 nan 8.290 nan 0.000 0.480 98 G N -0.050 108.788 108.800 0.064 0.000 2.360 98 G HA2 0.578 4.539 3.960 0.000 0.000 0.276 98 G HA3 0.578 4.539 3.960 0.000 0.000 0.276 98 G C -1.316 173.365 174.900 -0.365 0.000 1.256 98 G CA -0.219 44.696 45.100 -0.308 0.000 0.890 98 G HN 1.674 nan 8.290 nan 0.000 0.486 99 T N -2.549 111.685 114.554 -0.533 0.000 2.894 99 T HA 0.677 5.027 4.350 0.000 0.000 0.309 99 T C -1.818 172.611 174.700 -0.451 0.000 1.208 99 T CA -0.691 61.166 62.100 -0.404 0.000 1.016 99 T CB 2.117 70.897 68.868 -0.146 0.000 1.192 99 T HN 0.709 nan 8.240 nan 0.000 0.491 100 Y N 0.227 120.403 120.300 -0.208 0.000 2.409 100 Y HA 0.734 5.284 4.550 0.000 0.000 0.339 100 Y C 0.971 176.746 175.900 -0.209 0.000 1.033 100 Y CA -0.556 57.417 58.100 -0.212 0.000 1.094 100 Y CB 1.887 40.239 38.460 -0.179 0.000 1.210 100 Y HN 1.171 nan 8.280 nan 0.000 0.456 104 S N 1.962 117.807 115.700 0.242 0.000 2.600 104 S HA 0.254 4.724 4.470 0.000 0.000 0.265 104 S C 1.187 175.836 174.600 0.082 0.000 1.325 104 S CA 0.474 58.789 58.200 0.192 0.000 1.002 104 S CB 1.541 64.816 63.200 0.125 0.000 0.921 104 S HN 0.954 nan 8.310 nan 0.000 0.554 105 E N 1.411 121.643 120.200 0.054 0.000 2.160 105 E HA -0.122 4.229 4.350 0.000 0.000 0.195 105 E C 1.622 178.241 176.600 0.032 0.000 0.991 105 E CA 1.736 58.154 56.400 0.030 0.000 0.810 105 E CB -0.234 29.479 29.700 0.021 0.000 0.742 105 E HN 0.609 nan 8.360 nan 0.000 0.466 106 S N -1.146 114.577 115.700 0.037 0.000 2.754 106 S HA 0.201 4.671 4.470 0.000 0.000 0.223 106 S C 1.349 175.984 174.600 0.059 0.000 0.951 106 S CA 0.276 58.498 58.200 0.036 0.000 0.954 106 S CB -0.239 62.975 63.200 0.023 0.000 0.780 106 S HN 0.473 nan 8.310 nan 0.000 0.509 107 G N 0.856 109.703 108.800 0.078 0.000 2.198 107 G HA2 -0.300 3.661 3.960 0.000 0.000 0.260 107 G HA3 -0.300 3.661 3.960 0.000 0.000 0.260 107 G C -0.270 174.755 174.900 0.209 0.000 1.025 107 G CA 0.376 45.551 45.100 0.125 0.000 0.769 107 G HN 0.747 nan 8.290 nan 0.000 0.507 108 E N 0.435 120.753 120.200 0.197 0.000 2.134 108 E HA 0.411 4.761 4.350 0.000 0.000 0.278 108 E C 0.129 176.957 176.600 0.379 0.000 0.959 108 E CA -0.799 55.746 56.400 0.242 0.000 0.783 108 E CB 0.467 30.244 29.700 0.127 0.000 1.095 108 E HN 0.562 nan 8.360 nan 0.000 0.399 109 H N 4.469 123.637 119.070 0.163 0.000 2.548 109 H HA 0.329 4.885 4.556 0.000 0.000 0.331 109 H C -0.416 175.086 175.328 0.291 0.000 1.093 109 H CA -0.430 55.722 56.048 0.173 0.000 1.367 109 H CB 0.617 30.416 29.762 0.063 0.000 1.455 109 H HN 0.398 nan 8.280 nan 0.000 0.519 110 F N -0.335 119.670 119.950 0.092 0.000 2.711 110 F HA 0.366 4.894 4.527 0.000 0.000 0.313 110 F C -1.550 174.280 175.800 0.050 0.000 1.141 110 F CA -1.356 56.682 58.000 0.064 0.000 0.941 110 F CB 0.938 39.965 39.000 0.045 0.000 1.349 110 F HN 0.307 nan 8.300 nan 0.000 0.464 111 N N 0.551 119.293 118.700 0.070 0.000 2.430 111 N HA 0.693 5.433 4.740 0.000 0.000 0.292 111 N C -1.245 174.281 175.510 0.026 0.000 1.051 111 N CA -0.886 52.141 53.050 -0.038 0.000 0.917 111 N CB 1.943 40.448 38.487 0.031 0.000 1.164 111 N HN 0.931 nan 8.380 nan 0.000 0.484 112 A N 2.266 125.065 122.820 -0.034 0.000 2.290 112 A HA 0.497 4.817 4.320 0.000 0.000 0.310 112 A C 0.120 177.723 177.584 0.031 0.000 1.202 112 A CA -0.751 51.333 52.037 0.078 0.000 0.837 112 A CB -0.025 19.056 19.000 0.134 0.000 1.139 112 A HN 0.783 nan 8.150 nan 0.000 0.509 113 I N 1.288 121.889 120.570 0.052 0.000 2.365 113 I HA 0.508 4.678 4.170 0.000 0.000 0.291 113 I C -0.346 175.775 176.117 0.005 0.000 1.004 113 I CA -0.548 60.756 61.300 0.007 0.000 1.311 113 I CB 1.110 39.133 38.000 0.038 0.000 1.401 113 I HN 0.504 nan 8.210 nan 0.000 0.491 114 I N 5.834 126.375 120.570 -0.048 0.000 2.428 114 I HA 0.384 4.554 4.170 0.000 0.000 0.279 114 I C -0.025 176.184 176.117 0.153 0.000 1.040 114 I CA -0.700 60.622 61.300 0.037 0.000 1.171 114 I CB 0.759 38.707 38.000 -0.087 0.000 1.312 114 I HN 0.708 nan 8.210 nan 0.000 0.470 115 K N 7.825 128.311 120.400 0.145 0.000 2.455 115 K HA 0.140 4.460 4.320 0.000 0.000 0.269 115 K C -2.351 174.377 176.600 0.213 0.000 0.972 115 K CA -0.523 55.843 56.287 0.132 0.000 0.938 115 K CB -0.119 32.435 32.500 0.089 0.000 0.931 115 K HN 0.391 nan 8.250 nan 0.000 0.507 116 P HA 0.023 nan 4.420 nan 0.000 0.266 116 P C -1.078 176.305 177.300 0.139 0.000 1.195 116 P CA 0.263 63.401 63.100 0.064 0.000 0.768 116 P CB 0.223 31.878 31.700 -0.075 0.000 0.838 117 F N -0.089 119.871 119.950 0.016 0.000 2.613 117 F HA 0.610 5.137 4.527 0.000 0.000 0.310 117 F C -0.509 175.257 175.800 -0.056 0.000 1.085 117 F CA -1.687 56.299 58.000 -0.024 0.000 0.945 117 F CB 1.441 40.423 39.000 -0.030 0.000 1.298 117 F HN 0.086 nan 8.300 nan 0.000 0.455 118 R N 3.124 123.721 120.500 0.162 0.000 2.441 118 R HA 0.622 4.963 4.340 0.000 0.000 0.284 118 R C -1.736 174.579 176.300 0.025 0.000 1.070 118 R CA -0.455 55.663 56.100 0.030 0.000 1.047 118 R CB 0.838 31.155 30.300 0.029 0.000 1.016 118 R HN 0.985 nan 8.270 nan 0.000 0.477 119 L N 3.728 124.842 121.223 -0.182 0.000 2.319 119 L HA 0.666 5.007 4.340 0.000 0.000 0.281 119 L C -0.818 175.798 176.870 -0.423 0.000 1.005 119 L CA -0.584 53.947 54.840 -0.515 0.000 0.828 119 L CB 1.810 43.329 42.059 -0.900 0.000 1.227 119 L HN 0.885 nan 8.230 nan 0.000 0.415 120 A N 1.366 124.125 122.820 -0.102 0.000 2.594 120 A HA 0.606 4.926 4.320 0.000 0.000 0.296 120 A C -0.290 177.480 177.584 0.310 0.000 1.056 120 A CA -0.586 51.555 52.037 0.173 0.000 0.693 120 A CB 1.471 20.511 19.000 0.066 0.000 1.278 120 A HN 0.607 nan 8.150 nan 0.000 0.408 121 T N 0.724 115.329 114.554 0.086 0.000 2.900 121 T HA 0.419 4.769 4.350 0.000 0.000 0.307 121 T C -1.146 173.576 174.700 0.038 0.000 1.065 121 T CA -0.466 61.540 62.100 -0.157 0.000 1.105 121 T CB 0.612 69.209 68.868 -0.452 0.000 0.979 121 T HN 0.434 nan 8.240 nan 0.000 0.544 122 P HA -0.029 nan 4.420 nan 0.000 0.221 122 P C 1.494 178.826 177.300 0.053 0.000 1.145 122 P CA 1.187 64.345 63.100 0.096 0.000 0.795 122 P CB -0.412 31.362 31.700 0.123 0.000 0.775 123 G N -0.505 108.317 108.800 0.038 0.000 2.623 123 G HA2 0.014 3.974 3.960 0.000 0.000 0.214 123 G HA3 0.014 3.974 3.960 0.000 0.000 0.214 123 G C 1.311 176.211 174.900 0.001 0.000 1.138 123 G CA 0.035 45.149 45.100 0.024 0.000 0.794 123 G HN 0.254 nan 8.290 nan 0.000 0.535 124 L N 0.313 121.528 121.223 -0.015 0.000 2.857 124 L HA 0.432 4.772 4.340 0.000 0.000 0.249 124 L C 0.398 177.206 176.870 -0.103 0.000 1.172 124 L CA -0.301 54.505 54.840 -0.055 0.000 0.980 124 L CB 0.565 42.611 42.059 -0.022 0.000 1.299 124 L HN 0.068 nan 8.230 nan 0.000 0.535 125 L N 1.255 122.452 121.223 -0.043 0.000 2.418 125 L HA 0.115 4.455 4.340 0.000 0.000 0.274 125 L C 0.544 177.400 176.870 -0.024 0.000 1.135 125 L CA -0.162 54.660 54.840 -0.028 0.000 0.870 125 L CB 0.362 42.428 42.059 0.012 0.000 1.154 125 L HN 0.152 nan 8.230 nan 0.000 0.462 126 H N 5.797 124.799 119.070 -0.112 0.000 2.886 126 H HA 0.188 4.744 4.556 0.000 0.000 0.329 126 H C -1.325 173.979 175.328 -0.041 0.000 1.044 126 H CA -0.081 55.918 56.048 -0.081 0.000 1.456 126 H CB 1.070 30.765 29.762 -0.112 0.000 1.464 126 H HN 0.415 nan 8.280 nan 0.000 0.573 127 L N 5.361 126.291 121.223 -0.489 0.000 2.381 127 L HA 0.219 4.560 4.340 0.000 0.000 0.274 127 L C 0.121 176.763 176.870 -0.380 0.000 0.988 127 L CA -0.400 54.255 54.840 -0.310 0.000 0.824 127 L CB 1.805 43.693 42.059 -0.286 0.000 1.263 127 L HN 0.707 nan 8.230 nan 0.000 0.410 128 E N 1.752 121.891 120.200 -0.102 0.000 2.331 128 E HA 0.315 4.666 4.350 0.000 0.000 0.272 128 E C -1.140 175.428 176.600 -0.054 0.000 1.036 128 E CA -0.482 55.953 56.400 0.060 0.000 0.864 128 E CB 0.626 30.450 29.700 0.207 0.000 1.035 128 E HN 0.532 nan 8.360 nan 0.000 0.408 129 H N 1.930 121.006 119.070 0.009 0.000 2.466 129 H HA 0.380 4.936 4.556 0.000 0.000 0.338 129 H C -0.990 174.333 175.328 -0.008 0.000 1.091 129 H CA -0.465 55.615 56.048 0.054 0.000 1.207 129 H CB 1.046 30.817 29.762 0.014 0.000 1.466 129 H HN 0.459 nan 8.280 nan 0.000 0.493 130 H N 1.010 120.166 119.070 0.144 0.000 2.812 130 H HA 0.481 5.037 4.556 0.001 0.000 0.355 130 H C -0.183 175.248 175.328 0.171 0.000 1.207 130 H CA -0.669 55.440 56.048 0.102 0.000 1.217 130 H CB 1.527 31.305 29.762 0.027 0.000 1.874 130 H HN 0.801 nan 8.280 nan 0.000 0.581 131 H N -1.558 117.646 119.070 0.223 0.000 3.003 131 H HA 0.155 4.711 4.556 0.000 0.000 0.327 131 H C -1.187 174.260 175.328 0.198 0.000 1.353 131 H CA -0.781 55.357 56.048 0.150 0.000 1.142 131 H CB 0.835 30.622 29.762 0.043 0.000 1.864 131 H HN 0.733 nan 8.280 nan 0.000 0.529 132 H N 1.597 120.786 119.070 0.198 0.000 2.803 132 H HA 0.090 4.646 4.556 0.001 0.000 0.330 132 H C -0.987 174.426 175.328 0.142 0.000 1.057 132 H CA 0.133 56.282 56.048 0.168 0.000 1.458 132 H CB 0.386 30.233 29.762 0.142 0.000 1.470 132 H HN 0.530 nan 8.280 nan 0.000 0.560 133 H N 4.535 123.234 119.070 -0.618 0.000 2.552 133 H HA 0.178 4.734 4.556 0.000 0.000 0.311 133 H C 0.015 174.895 175.328 -0.747 0.000 1.071 133 H CA -0.401 55.311 56.048 -0.560 0.000 1.307 133 H CB 0.355 29.927 29.762 -0.317 0.000 1.416 133 H HN 0.705 nan 8.280 nan 0.000 0.464 134 H N 0.000 118.909 119.070 -0.268 0.000 2.539 134 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 134 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 134 H CB 0.000 29.803 29.762 0.068 0.000 1.292 134 H HN 0.000 nan 8.280 nan 0.000 0.496