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 2aal_1_B DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLVG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.473 177.300 0.288 0.000 1.155 1 P CA 0.000 63.158 63.100 0.098 0.000 0.800 1 P CB 0.000 31.820 31.700 0.200 0.000 0.726 2 L N 0.508 121.996 121.223 0.442 0.000 2.313 2 L HA 0.618 4.952 4.340 -0.010 0.000 0.283 2 L C -1.357 175.648 176.870 0.226 0.000 1.013 2 L CA -0.495 54.588 54.840 0.405 0.000 0.816 2 L CB 1.093 43.415 42.059 0.439 0.000 1.236 2 L HN 0.266 nan 8.230 nan 0.000 0.419 3 L N 5.756 127.080 121.223 0.168 0.000 2.276 3 L HA 0.491 4.825 4.340 -0.010 0.000 0.286 3 L C -0.432 176.373 176.870 -0.107 0.000 1.024 3 L CA -0.031 54.793 54.840 -0.027 0.000 0.826 3 L CB 1.268 43.319 42.059 -0.015 0.000 1.211 3 L HN 0.522 nan 8.230 nan 0.000 0.422 4 K N 4.371 124.656 120.400 -0.192 0.000 2.307 4 K HA 0.552 4.866 4.320 -0.010 0.000 0.263 4 K C -1.182 175.283 176.600 -0.225 0.000 0.973 4 K CA -0.400 55.826 56.287 -0.100 0.000 0.846 4 K CB 1.435 33.931 32.500 -0.008 0.000 1.100 4 K HN 0.159 nan 8.250 nan 0.000 0.438 5 F N 1.378 121.364 119.950 0.059 0.000 2.443 5 F HA 0.267 4.791 4.527 -0.005 0.000 0.335 5 F C 0.401 176.213 175.800 0.020 0.000 1.104 5 F CA -0.601 57.422 58.000 0.039 0.000 1.013 5 F CB 1.490 40.508 39.000 0.030 0.000 1.136 5 F HN 0.342 nan 8.300 nan 0.000 0.470 6 D N 4.828 125.336 120.400 0.181 0.000 2.391 6 D HA 0.545 5.179 4.640 -0.010 0.000 0.245 6 D C -0.753 175.578 176.300 0.050 0.000 1.069 6 D CA -0.171 53.909 54.000 0.133 0.000 0.831 6 D CB 2.177 43.002 40.800 0.041 0.000 1.204 6 D HN 0.495 nan 8.370 nan 0.000 0.503 7 L N -1.659 119.582 121.223 0.030 0.000 2.403 7 L HA 0.670 5.004 4.340 -0.010 0.000 0.253 7 L C -1.192 175.588 176.870 -0.149 0.000 1.045 7 L CA -1.014 53.781 54.840 -0.075 0.000 0.845 7 L CB 1.445 43.496 42.059 -0.013 0.000 1.447 7 L HN -0.022 nan 8.230 nan 0.000 0.411 8 F N 0.157 120.150 119.950 0.072 0.000 2.375 8 F HA 0.489 5.015 4.527 -0.002 0.000 0.333 8 F C 0.201 176.025 175.800 0.040 0.000 1.104 8 F CA -0.103 57.948 58.000 0.085 0.000 1.149 8 F CB 0.545 39.608 39.000 0.104 0.000 1.190 8 F HN 0.290 nan 8.300 nan 0.000 0.533 9 Y N 0.664 121.129 120.300 0.275 0.000 2.757 9 Y HA 0.298 4.844 4.550 -0.007 0.000 0.344 9 Y C 1.311 177.286 175.900 0.125 0.000 1.263 9 Y CA 1.404 59.593 58.100 0.147 0.000 1.493 9 Y CB 0.183 38.709 38.460 0.110 0.000 1.342 9 Y HN 0.742 nan 8.280 nan 0.000 0.627 10 G N 1.248 110.228 108.800 0.299 0.000 2.738 10 G HA2 -0.139 3.815 3.960 -0.010 0.000 0.195 10 G HA3 -0.139 3.815 3.960 -0.010 0.000 0.195 10 G C 0.068 175.037 174.900 0.115 0.000 1.001 10 G CA -0.776 44.426 45.100 0.171 0.000 0.759 10 G HN 0.485 nan 8.290 nan 0.000 0.494 11 R N 1.819 122.383 120.500 0.105 0.000 2.539 11 R HA 0.518 4.852 4.340 -0.010 0.000 0.275 11 R C 1.089 177.422 176.300 0.055 0.000 1.077 11 R CA 0.476 56.611 56.100 0.059 0.000 1.097 11 R CB 0.633 30.950 30.300 0.029 0.000 1.018 11 R HN 0.363 nan 8.270 nan 0.000 0.483 12 T N -1.477 113.097 114.554 0.034 0.000 2.766 12 T HA 0.025 4.369 4.350 -0.010 0.000 0.295 12 T C 0.690 175.399 174.700 0.015 0.000 1.024 12 T CA -0.856 61.260 62.100 0.027 0.000 1.018 12 T CB 0.667 69.545 68.868 0.016 0.000 1.002 12 T HN 0.416 nan 8.240 nan 0.000 0.532 13 D N 0.999 121.408 120.400 0.014 0.000 2.149 13 D HA -0.094 4.540 4.640 -0.010 0.000 0.198 13 D C 2.315 178.609 176.300 -0.010 0.000 0.990 13 D CA 1.733 55.734 54.000 0.002 0.000 0.839 13 D CB -0.811 39.992 40.800 0.005 0.000 0.948 13 D HN 0.748 nan 8.370 nan 0.000 0.460 14 A N 0.643 123.459 122.820 -0.008 0.000 1.930 14 A HA -0.210 4.104 4.320 -0.010 0.000 0.217 14 A C 2.146 179.717 177.584 -0.022 0.000 1.175 14 A CA 1.344 53.373 52.037 -0.014 0.000 0.627 14 A CB -0.575 18.420 19.000 -0.009 0.000 0.815 14 A HN 0.198 nan 8.150 nan 0.000 0.443 15 Q N -0.561 119.229 119.800 -0.017 0.000 2.124 15 Q HA -0.076 4.258 4.340 -0.010 0.000 0.202 15 Q C 1.960 177.931 176.000 -0.048 0.000 0.977 15 Q CA 1.460 57.249 55.803 -0.024 0.000 0.850 15 Q CB -0.278 28.454 28.738 -0.010 0.000 0.901 15 Q HN 0.753 nan 8.270 nan 0.000 0.429 16 I N 0.555 121.095 120.570 -0.049 0.000 2.252 16 I HA -0.273 3.891 4.170 -0.010 0.000 0.245 16 I C 2.458 178.512 176.117 -0.105 0.000 1.102 16 I CA 1.030 62.278 61.300 -0.087 0.000 1.385 16 I CB -0.241 37.719 38.000 -0.067 0.000 1.064 16 I HN 0.143 nan 8.210 nan 0.000 0.414 17 K N 0.683 121.041 120.400 -0.069 0.000 2.032 17 K HA -0.232 4.082 4.320 -0.010 0.000 0.209 17 K C 2.369 178.928 176.600 -0.069 0.000 1.048 17 K CA 1.931 58.179 56.287 -0.065 0.000 0.927 17 K CB -0.157 32.318 32.500 -0.042 0.000 0.712 17 K HN 0.089 nan 8.250 nan 0.000 0.441 18 S N 0.771 116.436 115.700 -0.058 0.000 2.359 18 S HA -0.189 4.275 4.470 -0.010 0.000 0.223 18 S C 1.916 176.475 174.600 -0.069 0.000 1.039 18 S CA 1.545 59.716 58.200 -0.049 0.000 1.042 18 S CB -0.442 62.735 63.200 -0.039 0.000 0.915 18 S HN 0.422 nan 8.310 nan 0.000 0.439 19 L N 1.492 122.649 121.223 -0.110 0.000 2.013 19 L HA -0.069 4.265 4.340 -0.010 0.000 0.212 19 L C 2.111 178.846 176.870 -0.226 0.000 1.073 19 L CA 1.872 56.609 54.840 -0.171 0.000 0.753 19 L CB -0.592 41.325 42.059 -0.237 0.000 0.890 19 L HN 0.396 nan 8.230 nan 0.000 0.432 20 L N -0.680 120.397 121.223 -0.243 0.000 2.056 20 L HA -0.170 4.164 4.340 -0.010 0.000 0.207 20 L C 2.320 179.185 176.870 -0.009 0.000 1.078 20 L CA 1.273 56.000 54.840 -0.188 0.000 0.749 20 L CB -0.861 41.108 42.059 -0.150 0.000 0.901 20 L HN 0.302 nan 8.230 nan 0.000 0.433 21 D N 0.299 120.692 120.400 -0.011 0.000 2.117 21 D HA -0.158 4.476 4.640 -0.010 0.000 0.197 21 D C 2.225 178.567 176.300 0.071 0.000 0.987 21 D CA 1.523 55.550 54.000 0.045 0.000 0.829 21 D CB -0.063 40.744 40.800 0.012 0.000 0.961 21 D HN 0.289 nan 8.370 nan 0.000 0.460 22 A N 0.915 123.752 122.820 0.029 0.000 1.877 22 A HA -0.062 4.252 4.320 -0.010 0.000 0.216 22 A C 2.291 179.916 177.584 0.070 0.000 1.186 22 A CA 2.368 54.423 52.037 0.029 0.000 0.620 22 A CB -0.734 18.266 19.000 0.000 0.000 0.822 22 A HN 0.245 nan 8.150 nan 0.000 0.443 23 A N -1.290 121.599 122.820 0.115 0.000 1.929 23 A HA -0.084 4.230 4.320 -0.010 0.000 0.216 23 A C 2.000 179.738 177.584 0.257 0.000 1.176 23 A CA 1.928 54.108 52.037 0.237 0.000 0.628 23 A CB -0.800 18.460 19.000 0.434 0.000 0.816 23 A HN 0.749 nan 8.150 nan 0.000 0.444 24 H N -0.104 119.049 119.070 0.138 0.000 2.353 24 H HA -0.030 4.519 4.556 -0.011 0.000 0.300 24 H C 2.137 177.491 175.328 0.043 0.000 1.090 24 H CA 1.904 58.003 56.048 0.085 0.000 1.327 24 H CB -0.591 29.198 29.762 0.045 0.000 1.383 24 H HN 0.316 nan 8.280 nan 0.000 0.508 25 G N -0.086 108.677 108.800 -0.062 0.000 2.440 25 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.218 25 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.218 25 G C 1.918 176.758 174.900 -0.100 0.000 1.154 25 G CA 1.054 46.088 45.100 -0.110 0.000 0.767 25 G HN 0.625 nan 8.290 nan 0.000 0.552 26 A N 0.267 123.080 122.820 -0.012 0.000 1.930 26 A HA 0.056 4.370 4.320 -0.010 0.000 0.217 26 A C 2.294 179.904 177.584 0.042 0.000 1.175 26 A CA 1.946 54.004 52.037 0.033 0.000 0.627 26 A CB -0.370 18.664 19.000 0.057 0.000 0.815 26 A HN 0.361 nan 8.150 nan 0.000 0.443 27 M N 0.216 119.796 119.600 -0.033 0.000 2.077 27 M HA -0.103 4.371 4.480 -0.010 0.000 0.261 27 M C 2.066 178.091 176.300 -0.459 0.000 1.070 27 M CA 1.963 56.962 55.300 -0.501 0.000 1.125 27 M CB -0.862 31.427 32.600 -0.518 0.000 1.339 27 M HN 0.224 nan 8.290 nan 0.000 0.409 28 V N 1.531 121.232 119.914 -0.355 0.000 2.282 28 V HA -0.326 3.788 4.120 -0.010 0.000 0.249 28 V C 2.017 178.035 176.094 -0.127 0.000 1.057 28 V CA 2.345 64.503 62.300 -0.237 0.000 1.032 28 V CB -1.140 30.506 31.823 -0.295 0.000 0.645 28 V HN 0.416 nan 8.190 nan 0.000 0.447 29 D N 0.122 120.453 120.400 -0.115 0.000 2.149 29 D HA -0.052 4.582 4.640 -0.010 0.000 0.201 29 D C 2.199 178.486 176.300 -0.022 0.000 0.972 29 D CA 1.565 55.534 54.000 -0.052 0.000 0.835 29 D CB -0.350 40.425 40.800 -0.040 0.000 0.966 29 D HN 0.458 nan 8.370 nan 0.000 0.476 30 A N 0.208 122.996 122.820 -0.054 0.000 1.929 30 A HA -0.100 4.214 4.320 -0.010 0.000 0.216 30 A C 1.650 179.361 177.584 0.211 0.000 1.176 30 A CA 0.868 52.919 52.037 0.023 0.000 0.628 30 A CB -0.503 18.482 19.000 -0.025 0.000 0.816 30 A HN 0.115 nan 8.150 nan 0.000 0.444 31 F N -0.828 119.073 119.950 -0.082 0.000 2.698 31 F HA 0.301 4.819 4.527 -0.014 0.000 0.295 31 F C 1.954 177.702 175.800 -0.086 0.000 1.124 31 F CA -0.157 57.777 58.000 -0.109 0.000 1.426 31 F CB -0.964 37.937 39.000 -0.165 0.000 1.120 31 F HN 0.353 nan 8.300 nan 0.000 0.583 32 G N 1.474 110.337 108.800 0.105 0.000 2.249 32 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.273 32 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.273 32 G C 0.234 175.149 174.900 0.024 0.000 1.036 32 G CA 0.386 45.509 45.100 0.039 0.000 0.824 32 G HN 0.442 nan 8.290 nan 0.000 0.504 33 V N -3.400 116.533 119.914 0.031 0.000 3.234 33 V HA 0.889 5.003 4.120 -0.010 0.000 0.317 33 V C -1.349 174.746 176.094 0.003 0.000 1.081 33 V CA -2.566 59.745 62.300 0.018 0.000 1.037 33 V CB 0.979 32.827 31.823 0.041 0.000 1.148 33 V HN 0.073 nan 8.190 nan 0.000 0.453 34 P HA 0.247 nan 4.420 nan 0.000 0.267 34 P C 0.611 177.925 177.300 0.022 0.000 1.200 34 P CA 0.422 63.524 63.100 0.002 0.000 0.772 34 P CB 0.660 32.354 31.700 -0.010 0.000 0.855 35 A N 2.948 125.784 122.820 0.027 0.000 2.070 35 A HA -0.192 4.122 4.320 -0.010 0.000 0.220 35 A C 1.312 178.988 177.584 0.154 0.000 1.159 35 A CA 1.701 53.787 52.037 0.083 0.000 0.656 35 A CB -1.065 17.964 19.000 0.049 0.000 0.800 35 A HN 0.714 nan 8.150 nan 0.000 0.453 36 N N -0.563 118.162 118.700 0.041 0.000 2.235 36 N HA 0.049 4.783 4.740 -0.010 0.000 0.209 36 N C -0.263 175.191 175.510 -0.092 0.000 1.122 36 N CA 0.258 53.281 53.050 -0.044 0.000 0.845 36 N CB -0.304 38.142 38.487 -0.067 0.000 1.004 36 N HN 0.215 nan 8.380 nan 0.000 0.499 37 D N 1.197 121.604 120.400 0.011 0.000 2.671 37 D HA 0.041 4.675 4.640 -0.010 0.000 0.228 37 D C -0.675 175.663 176.300 0.064 0.000 1.102 37 D CA -0.073 53.950 54.000 0.038 0.000 1.044 37 D CB -0.261 40.582 40.800 0.070 0.000 1.113 37 D HN 0.212 nan 8.370 nan 0.000 0.480 38 R N 2.477 122.740 120.500 -0.395 0.000 2.388 38 R HA 0.360 4.694 4.340 -0.010 0.000 0.314 38 R C -1.581 174.253 176.300 -0.777 0.000 0.959 38 R CA -0.674 55.143 56.100 -0.472 0.000 0.851 38 R CB 0.509 30.368 30.300 -0.735 0.000 1.168 38 R HN 0.088 nan 8.270 nan 0.000 0.472 39 Y N 2.637 122.987 120.300 0.082 0.000 2.301 39 Y HA 0.308 4.851 4.550 -0.011 0.000 0.325 39 Y C -0.735 175.264 175.900 0.165 0.000 1.103 39 Y CA -0.671 57.515 58.100 0.143 0.000 1.182 39 Y CB 2.259 40.861 38.460 0.237 0.000 1.139 39 Y HN 0.431 nan 8.280 nan 0.000 0.443 40 Q N 1.739 121.679 119.800 0.233 0.000 2.295 40 Q HA 0.627 4.962 4.340 -0.010 0.000 0.268 40 Q C -0.976 175.157 176.000 0.222 0.000 1.010 40 Q CA -0.995 54.964 55.803 0.259 0.000 0.856 40 Q CB 3.273 32.180 28.738 0.281 0.000 1.349 40 Q HN 0.684 nan 8.270 nan 0.000 0.412 41 T N -1.986 112.717 114.554 0.247 0.000 2.916 41 T HA 0.816 5.160 4.350 -0.010 0.000 0.292 41 T C -0.675 174.184 174.700 0.265 0.000 1.055 41 T CA -0.706 61.509 62.100 0.192 0.000 1.009 41 T CB 1.601 70.547 68.868 0.130 0.000 1.118 41 T HN 0.264 nan 8.240 nan 0.000 0.497 42 V N 1.779 121.786 119.914 0.154 0.000 2.577 42 V HA 0.632 4.746 4.120 -0.010 0.000 0.303 42 V C -0.457 175.648 176.094 0.018 0.000 1.042 42 V CA -0.746 61.627 62.300 0.121 0.000 0.872 42 V CB 2.143 33.978 31.823 0.020 0.000 0.998 42 V HN 1.113 nan 8.190 nan 0.000 0.423 43 S N 4.335 120.029 115.700 -0.009 0.000 2.478 43 S HA 0.545 5.009 4.470 -0.010 0.000 0.312 43 S C -0.674 173.721 174.600 -0.342 0.000 1.094 43 S CA -0.694 57.409 58.200 -0.162 0.000 1.081 43 S CB 1.490 64.626 63.200 -0.107 0.000 1.007 43 S HN 0.741 nan 8.310 nan 0.000 0.475 44 Q N 2.465 121.940 119.800 -0.541 0.000 2.245 44 Q HA 0.433 4.767 4.340 -0.010 0.000 0.256 44 Q C -0.732 174.743 176.000 -0.876 0.000 0.942 44 Q CA -0.649 54.688 55.803 -0.777 0.000 0.896 44 Q CB 1.243 29.222 28.738 -1.265 0.000 1.272 44 Q HN 0.646 nan 8.270 nan 0.000 0.442 45 H N 1.108 120.005 119.070 -0.288 0.000 2.622 45 H HA 0.407 4.963 4.556 0.001 0.000 0.363 45 H C -0.413 175.178 175.328 0.438 0.000 1.151 45 H CA -0.715 55.370 56.048 0.061 0.000 1.184 45 H CB 1.598 31.320 29.762 -0.067 0.000 1.643 45 H HN 0.437 nan 8.280 nan 0.000 0.531 46 R N 1.435 122.270 120.500 0.557 0.000 2.577 46 R HA 0.248 4.582 4.340 -0.010 0.000 0.269 46 R C -2.360 174.215 176.300 0.458 0.000 1.084 46 R CA -1.548 54.832 56.100 0.466 0.000 1.163 46 R CB -0.340 30.125 30.300 0.275 0.000 1.100 46 R HN 0.337 nan 8.270 nan 0.000 0.547 47 P HA -0.001 nan 4.420 nan 0.000 0.267 47 P C 0.508 177.899 177.300 0.152 0.000 1.200 47 P CA 0.919 64.027 63.100 0.013 0.000 0.772 47 P CB 0.663 32.300 31.700 -0.105 0.000 0.855 48 G N 1.882 110.784 108.800 0.171 0.000 2.317 48 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.227 48 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.227 48 G C 0.875 175.885 174.900 0.184 0.000 1.042 48 G CA 0.001 45.191 45.100 0.150 0.000 0.623 48 G HN 0.562 nan 8.290 nan 0.000 0.509 49 E N 0.231 120.592 120.200 0.268 0.000 2.479 49 E HA 0.357 4.701 4.350 -0.010 0.000 0.193 49 E C 0.763 177.335 176.600 -0.047 0.000 1.049 49 E CA 0.295 56.789 56.400 0.157 0.000 0.870 49 E CB 0.113 29.977 29.700 0.274 0.000 0.944 49 E HN 0.539 nan 8.360 nan 0.000 0.492 50 M N 0.959 120.584 119.600 0.041 0.000 2.393 50 M HA 0.374 4.849 4.480 -0.010 0.000 0.299 50 M C -1.114 175.252 176.300 0.110 0.000 1.103 50 M CA -0.832 54.416 55.300 -0.088 0.000 0.910 50 M CB 2.968 35.312 32.600 -0.426 0.000 1.659 50 M HN -0.312 nan 8.290 nan 0.000 0.445 51 V N 4.622 124.560 119.914 0.041 0.000 2.407 51 V HA 0.553 4.668 4.120 -0.010 0.000 0.291 51 V C -0.754 175.362 176.094 0.036 0.000 1.018 51 V CA -0.472 61.866 62.300 0.064 0.000 0.842 51 V CB 1.788 33.638 31.823 0.045 0.000 0.996 51 V HN 0.730 nan 8.190 nan 0.000 0.426 52 L N 5.183 126.443 121.223 0.060 0.000 2.485 52 L HA 0.526 4.860 4.340 -0.010 0.000 0.260 52 L C 0.327 177.233 176.870 0.060 0.000 0.998 52 L CA -0.139 54.729 54.840 0.046 0.000 0.883 52 L CB 1.640 43.723 42.059 0.039 0.000 1.196 52 L HN 0.621 nan 8.230 nan 0.000 0.443 53 E N 1.313 121.541 120.200 0.047 0.000 4.138 53 E HA 0.205 4.549 4.350 -0.010 0.000 0.369 53 E C -0.300 176.335 176.600 0.059 0.000 0.995 53 E CA -0.296 56.131 56.400 0.046 0.000 2.264 53 E CB 0.733 30.448 29.700 0.025 0.000 1.876 53 E HN 0.622 nan 8.360 nan 0.000 0.697 54 D N -1.738 118.680 120.400 0.030 0.000 2.562 54 D HA 0.039 4.673 4.640 -0.010 0.000 0.246 54 D C -0.394 175.867 176.300 -0.065 0.000 1.347 54 D CA 0.001 54.013 54.000 0.021 0.000 0.800 54 D CB 0.038 40.823 40.800 -0.025 0.000 1.111 54 D HN 0.348 nan 8.370 nan 0.000 0.508 55 T N 0.430 114.961 114.554 -0.038 0.000 3.935 55 T HA -0.103 4.241 4.350 -0.010 0.000 0.346 55 T C 1.346 175.993 174.700 -0.089 0.000 0.758 55 T CA 1.483 63.552 62.100 -0.051 0.000 1.874 55 T CB -1.934 66.912 68.868 -0.036 0.000 1.875 55 T HN 1.235 nan 8.240 nan 0.000 0.802 56 G N -0.391 108.346 108.800 -0.104 0.000 2.148 56 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.254 56 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.254 56 G C 0.634 175.428 174.900 -0.177 0.000 0.981 56 G CA 0.342 45.376 45.100 -0.110 0.000 0.670 56 G HN 0.668 nan 8.290 nan 0.000 0.528 57 L N 0.207 121.243 121.223 -0.311 0.000 2.554 57 L HA 0.381 4.715 4.340 -0.010 0.000 0.226 57 L C 2.135 178.684 176.870 -0.535 0.000 1.137 57 L CA 0.843 55.385 54.840 -0.497 0.000 0.863 57 L CB -0.072 41.475 42.059 -0.852 0.000 0.985 57 L HN 1.046 nan 8.230 nan 0.000 0.451 58 G N -0.890 107.696 108.800 -0.357 0.000 2.182 58 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.248 58 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.248 58 G C -0.339 174.524 174.900 -0.063 0.000 1.042 58 G CA -0.494 44.501 45.100 -0.176 0.000 0.775 58 G HN 0.168 nan 8.290 nan 0.000 0.501 59 Y N -0.089 120.210 120.300 -0.001 0.000 2.350 59 Y HA 0.474 5.014 4.550 -0.017 0.000 0.340 59 Y C 1.563 177.466 175.900 0.006 0.000 1.006 59 Y CA -0.698 57.402 58.100 0.001 0.000 1.166 59 Y CB 1.278 39.736 38.460 -0.003 0.000 1.168 59 Y HN 1.028 nan 8.280 nan 0.000 0.502 60 G N 2.646 111.533 108.800 0.145 0.000 2.168 60 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.263 60 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.263 60 G C 0.352 175.303 174.900 0.086 0.000 0.977 60 G CA -0.357 44.810 45.100 0.112 0.000 0.659 60 G HN 0.465 nan 8.290 nan 0.000 0.533 61 R N 0.462 121.016 120.500 0.090 0.000 2.531 61 R HA 0.642 4.976 4.340 -0.010 0.000 0.273 61 R C 0.577 176.919 176.300 0.070 0.000 1.070 61 R CA 0.509 56.658 56.100 0.082 0.000 1.112 61 R CB 1.381 31.740 30.300 0.099 0.000 1.049 61 R HN 0.723 nan 8.270 nan 0.000 0.508 62 S N -0.858 114.889 115.700 0.078 0.000 2.732 62 S HA 0.227 4.691 4.470 -0.010 0.000 0.293 62 S C 0.613 175.278 174.600 0.108 0.000 1.159 62 S CA -0.829 57.410 58.200 0.065 0.000 0.847 62 S CB 1.608 64.837 63.200 0.047 0.000 1.169 62 S HN 0.396 nan 8.310 nan 0.000 0.501 63 S N 0.492 116.227 115.700 0.058 0.000 2.547 63 S HA 0.070 4.535 4.470 -0.010 0.000 0.235 63 S C 1.724 176.472 174.600 0.247 0.000 0.980 63 S CA 0.742 58.995 58.200 0.088 0.000 0.941 63 S CB -0.764 62.358 63.200 -0.130 0.000 0.763 63 S HN 0.926 nan 8.310 nan 0.000 0.532 64 A N 0.991 123.904 122.820 0.154 0.000 2.239 64 A HA 0.187 4.501 4.320 -0.010 0.000 0.209 64 A C 1.032 178.695 177.584 0.131 0.000 1.171 64 A CA -0.007 52.108 52.037 0.131 0.000 0.768 64 A CB -0.389 18.653 19.000 0.070 0.000 0.790 64 A HN 0.326 nan 8.150 nan 0.000 0.478 65 V N 0.839 120.855 119.914 0.170 0.000 2.814 65 V HA 0.166 4.280 4.120 -0.010 0.000 0.307 65 V C -0.232 175.901 176.094 0.064 0.000 1.089 65 V CA 0.612 62.979 62.300 0.111 0.000 1.212 65 V CB 1.056 32.960 31.823 0.134 0.000 0.912 65 V HN 0.179 nan 8.190 nan 0.000 0.497 66 V N 7.821 127.765 119.914 0.049 0.000 2.407 66 V HA 0.398 4.512 4.120 -0.010 0.000 0.291 66 V C -0.273 175.861 176.094 0.068 0.000 1.018 66 V CA -0.629 61.718 62.300 0.079 0.000 0.842 66 V CB 1.369 33.267 31.823 0.125 0.000 0.996 66 V HN 0.808 nan 8.190 nan 0.000 0.426 67 L N 6.582 127.835 121.223 0.049 0.000 2.282 67 L HA 0.733 5.067 4.340 -0.010 0.000 0.288 67 L C -0.892 175.998 176.870 0.034 0.000 1.033 67 L CA -0.179 54.671 54.840 0.017 0.000 0.807 67 L CB 1.380 43.413 42.059 -0.044 0.000 1.209 67 L HN 0.621 nan 8.230 nan 0.000 0.423 68 L N 5.198 126.412 121.223 -0.015 0.000 2.333 68 L HA 0.712 5.046 4.340 -0.010 0.000 0.280 68 L C -0.380 176.438 176.870 -0.086 0.000 1.004 68 L CA 0.080 54.824 54.840 -0.160 0.000 0.820 68 L CB 1.742 43.712 42.059 -0.149 0.000 1.247 68 L HN 0.833 nan 8.230 nan 0.000 0.416 69 T N 2.487 116.973 114.554 -0.113 0.000 2.779 69 T HA 0.761 5.105 4.350 -0.010 0.000 0.280 69 T C -0.522 174.166 174.700 -0.019 0.000 0.987 69 T CA -0.679 61.404 62.100 -0.029 0.000 0.966 69 T CB 1.277 70.135 68.868 -0.017 0.000 0.933 69 T HN 0.365 nan 8.240 nan 0.000 0.442 70 V N 4.684 124.632 119.914 0.057 0.000 2.459 70 V HA 0.508 4.622 4.120 -0.010 0.000 0.295 70 V C -0.056 176.112 176.094 0.123 0.000 1.029 70 V CA -0.976 61.382 62.300 0.096 0.000 0.874 70 V CB 1.500 33.408 31.823 0.143 0.000 0.985 70 V HN 0.895 nan 8.190 nan 0.000 0.438 71 I N 3.619 124.293 120.570 0.172 0.000 2.354 71 I HA 0.612 4.776 4.170 -0.010 0.000 0.292 71 I C 0.016 176.370 176.117 0.395 0.000 0.989 71 I CA 0.106 61.529 61.300 0.205 0.000 1.188 71 I CB 1.778 39.846 38.000 0.113 0.000 1.342 71 I HN 0.655 nan 8.210 nan 0.000 0.457 72 S N 5.795 121.688 115.700 0.320 0.000 2.541 72 S HA 0.535 4.999 4.470 -0.010 0.000 0.271 72 S C -0.451 174.276 174.600 0.212 0.000 1.133 72 S CA -0.836 57.533 58.200 0.281 0.000 0.876 72 S CB 1.561 64.794 63.200 0.056 0.000 1.105 72 S HN 0.564 nan 8.310 nan 0.000 0.470 73 R N 1.645 122.230 120.500 0.141 0.000 2.827 73 R HA 0.230 4.564 4.340 -0.010 0.000 0.269 73 R C -2.425 173.799 176.300 -0.127 0.000 1.048 73 R CA -1.136 54.959 56.100 -0.008 0.000 1.173 73 R CB -0.308 29.867 30.300 -0.208 0.000 1.070 73 R HN 0.419 nan 8.270 nan 0.000 0.498 74 P HA 0.026 nan 4.420 nan 0.000 0.267 74 P C -0.755 176.409 177.300 -0.228 0.000 1.205 74 P CA 0.545 63.559 63.100 -0.142 0.000 0.765 74 P CB 0.648 32.288 31.700 -0.099 0.000 0.828 75 R N 1.392 121.733 120.500 -0.265 0.000 2.832 75 R HA 0.455 4.789 4.340 -0.010 0.000 0.271 75 R C 0.266 176.454 176.300 -0.187 0.000 0.996 75 R CA -0.806 55.089 56.100 -0.343 0.000 0.977 75 R CB 1.322 31.230 30.300 -0.653 0.000 1.168 75 R HN 0.510 nan 8.270 nan 0.000 0.482 76 S N -0.463 115.151 115.700 -0.143 0.000 2.576 76 S HA -0.032 4.432 4.470 -0.010 0.000 0.272 76 S C 1.154 175.729 174.600 -0.043 0.000 1.352 76 S CA -0.329 57.828 58.200 -0.073 0.000 1.021 76 S CB 1.022 64.191 63.200 -0.051 0.000 0.887 76 S HN 0.716 nan 8.310 nan 0.000 0.542 77 E N 0.998 121.191 120.200 -0.012 0.000 2.130 77 E HA -0.253 4.092 4.350 -0.010 0.000 0.196 77 E C 1.578 178.192 176.600 0.023 0.000 0.998 77 E CA 1.803 58.214 56.400 0.018 0.000 0.806 77 E CB -0.158 29.559 29.700 0.028 0.000 0.738 77 E HN 0.850 nan 8.360 nan 0.000 0.459 78 E N 0.201 120.409 120.200 0.015 0.000 2.106 78 E HA -0.183 4.162 4.350 -0.010 0.000 0.192 78 E C 2.103 178.722 176.600 0.033 0.000 0.984 78 E CA 1.185 57.599 56.400 0.023 0.000 0.806 78 E CB 0.002 29.712 29.700 0.017 0.000 0.750 78 E HN 0.315 nan 8.360 nan 0.000 0.458 79 Q N 0.249 120.071 119.800 0.036 0.000 2.119 79 Q HA -0.104 4.230 4.340 -0.010 0.000 0.201 79 Q C 1.889 178.001 176.000 0.186 0.000 0.972 79 Q CA 1.118 56.991 55.803 0.118 0.000 0.847 79 Q CB 0.042 28.828 28.738 0.080 0.000 0.903 79 Q HN 0.138 nan 8.270 nan 0.000 0.433 80 K N -0.159 120.275 120.400 0.058 0.000 2.031 80 K HA -0.085 4.229 4.320 -0.010 0.000 0.205 80 K C 2.083 178.403 176.600 -0.467 0.000 1.049 80 K CA 1.132 57.351 56.287 -0.112 0.000 0.939 80 K CB -0.095 32.366 32.500 -0.065 0.000 0.717 80 K HN -0.024 nan 8.250 nan 0.000 0.438 81 V N 1.394 121.225 119.914 -0.138 0.000 2.282 81 V HA -0.370 3.744 4.120 -0.010 0.000 0.249 81 V C 2.513 178.590 176.094 -0.029 0.000 1.057 81 V CA 1.941 64.243 62.300 0.003 0.000 1.032 81 V CB -0.482 31.388 31.823 0.077 0.000 0.645 81 V HN 0.577 nan 8.190 nan 0.000 0.447 82 C N -0.507 118.783 119.300 -0.017 0.000 2.446 82 C HA -0.160 4.294 4.460 -0.010 0.000 0.277 82 C C 2.578 177.554 174.990 -0.024 0.000 1.275 82 C CA 0.909 59.928 59.018 0.002 0.000 1.727 82 C CB -1.175 26.586 27.740 0.035 0.000 2.010 82 C HN 0.629 nan 8.230 nan 0.000 0.486 83 F N 1.262 121.085 119.950 -0.212 0.000 2.091 83 F HA -0.127 4.390 4.527 -0.016 0.000 0.299 83 F C 1.982 177.683 175.800 -0.165 0.000 1.103 83 F CA 2.056 59.878 58.000 -0.297 0.000 1.228 83 F CB -1.159 37.560 39.000 -0.467 0.000 0.984 83 F HN 0.348 nan 8.300 nan 0.000 0.477 84 Y N 0.676 120.820 120.300 -0.261 0.000 2.165 84 Y HA -0.204 4.343 4.550 -0.005 0.000 0.286 84 Y C 2.487 178.215 175.900 -0.287 0.000 1.155 84 Y CA 1.571 59.458 58.100 -0.356 0.000 1.164 84 Y CB -1.381 37.000 38.460 -0.131 0.000 0.978 84 Y HN 0.097 nan 8.280 nan 0.000 0.513 85 K N -0.160 120.222 120.400 -0.031 0.000 2.057 85 K HA -0.072 4.242 4.320 -0.010 0.000 0.206 85 K C 2.070 178.620 176.600 -0.083 0.000 1.050 85 K CA 1.103 57.367 56.287 -0.038 0.000 0.935 85 K CB -0.335 32.161 32.500 -0.007 0.000 0.715 85 K HN 0.243 nan 8.250 nan 0.000 0.439 86 L N 0.648 121.805 121.223 -0.111 0.000 2.093 86 L HA -0.156 4.178 4.340 -0.010 0.000 0.208 86 L C 2.406 179.193 176.870 -0.139 0.000 1.085 86 L CA 0.525 55.306 54.840 -0.097 0.000 0.755 86 L CB -0.436 41.588 42.059 -0.058 0.000 0.904 86 L HN 0.186 nan 8.230 nan 0.000 0.435 87 L N 0.247 121.295 121.223 -0.293 0.000 1.989 87 L HA -0.226 4.108 4.340 -0.010 0.000 0.211 87 L C 2.723 179.505 176.870 -0.147 0.000 1.071 87 L CA 2.626 57.294 54.840 -0.286 0.000 0.749 87 L CB -0.710 40.997 42.059 -0.587 0.000 0.890 87 L HN 0.410 nan 8.230 nan 0.000 0.431 88 T N -3.803 110.668 114.554 -0.139 0.000 2.857 88 T HA -0.010 4.334 4.350 -0.010 0.000 0.266 88 T C 1.957 176.618 174.700 -0.066 0.000 1.048 88 T CA 0.704 62.749 62.100 -0.092 0.000 1.139 88 T CB -1.421 67.390 68.868 -0.096 0.000 0.874 88 T HN 0.402 nan 8.240 nan 0.000 0.455 89 G N 1.533 110.295 108.800 -0.062 0.000 2.421 89 G HA2 0.021 3.975 3.960 -0.010 0.000 0.216 89 G HA3 0.021 3.975 3.960 -0.010 0.000 0.216 89 G C 1.910 176.789 174.900 -0.035 0.000 1.171 89 G CA 0.919 45.994 45.100 -0.042 0.000 0.775 89 G HN 0.719 nan 8.290 nan 0.000 0.543 90 A N 0.687 123.485 122.820 -0.037 0.000 1.858 90 A HA 0.066 4.380 4.320 -0.010 0.000 0.216 90 A C 2.451 180.023 177.584 -0.021 0.000 1.190 90 A CA 1.381 53.404 52.037 -0.024 0.000 0.617 90 A CB -0.520 18.470 19.000 -0.016 0.000 0.827 90 A HN 0.341 nan 8.150 nan 0.000 0.443 91 L N -0.884 120.324 121.223 -0.024 0.000 2.131 91 L HA -0.216 4.119 4.340 -0.010 0.000 0.210 91 L C 2.649 179.507 176.870 -0.021 0.000 1.092 91 L CA 1.857 56.685 54.840 -0.021 0.000 0.759 91 L CB -0.534 41.515 42.059 -0.017 0.000 0.903 91 L HN 0.644 nan 8.230 nan 0.000 0.435 92 E N 0.102 120.287 120.200 -0.025 0.000 2.015 92 E HA -0.201 4.143 4.350 -0.010 0.000 0.191 92 E C 2.438 179.029 176.600 -0.016 0.000 0.991 92 E CA 0.986 57.374 56.400 -0.020 0.000 0.802 92 E CB 0.181 29.866 29.700 -0.024 0.000 0.759 92 E HN 0.253 nan 8.360 nan 0.000 0.447 93 R N 0.619 121.109 120.500 -0.016 0.000 2.073 93 R HA -0.076 4.258 4.340 -0.010 0.000 0.229 93 R C 1.726 178.019 176.300 -0.011 0.000 1.120 93 R CA 1.422 57.514 56.100 -0.012 0.000 0.967 93 R CB -0.507 29.785 30.300 -0.012 0.000 0.862 93 R HN 0.331 nan 8.270 nan 0.000 0.436 94 D N -0.656 119.736 120.400 -0.012 0.000 2.249 94 D HA -0.012 4.622 4.640 -0.010 0.000 0.205 94 D C 1.373 177.665 176.300 -0.014 0.000 0.962 94 D CA 0.717 54.710 54.000 -0.012 0.000 0.860 94 D CB 0.085 40.878 40.800 -0.012 0.000 0.955 94 D HN 0.214 nan 8.370 nan 0.000 0.505 95 C N -1.027 118.264 119.300 -0.015 0.000 3.559 95 C HA 0.545 4.999 4.460 -0.010 0.000 0.314 95 C C 1.567 176.551 174.990 -0.011 0.000 1.419 95 C CA -0.162 58.846 59.018 -0.017 0.000 1.775 95 C CB 0.080 27.805 27.740 -0.025 0.000 2.430 95 C HN 0.416 nan 8.230 nan 0.000 0.686 96 G N 1.971 110.766 108.800 -0.009 0.000 2.198 96 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.257 96 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.257 96 G C -0.250 174.649 174.900 -0.003 0.000 1.042 96 G CA 0.052 45.149 45.100 -0.005 0.000 0.791 96 G HN 0.617 nan 8.290 nan 0.000 0.502 97 I N 1.242 121.808 120.570 -0.007 0.000 2.321 97 I HA 0.363 4.527 4.170 -0.010 0.000 0.291 97 I C 1.083 177.193 176.117 -0.011 0.000 0.998 97 I CA -0.522 60.775 61.300 -0.004 0.000 1.227 97 I CB 1.686 39.684 38.000 -0.003 0.000 1.368 97 I HN 0.196 nan 8.210 nan 0.000 0.466 98 S N 7.624 123.319 115.700 -0.008 0.000 2.558 98 S HA 0.130 4.594 4.470 -0.010 0.000 0.288 98 S C -1.420 173.154 174.600 -0.042 0.000 1.318 98 S CA -0.888 57.301 58.200 -0.019 0.000 1.056 98 S CB 0.741 63.936 63.200 -0.009 0.000 0.853 98 S HN 0.396 nan 8.310 nan 0.000 0.505 99 P HA -0.029 nan 4.420 nan 0.000 0.223 99 P C 0.324 177.522 177.300 -0.170 0.000 1.144 99 P CA 0.876 63.913 63.100 -0.105 0.000 0.783 99 P CB -0.010 31.631 31.700 -0.099 0.000 0.771 100 D N -1.055 119.265 120.400 -0.133 0.000 2.310 100 D HA -0.091 4.543 4.640 -0.010 0.000 0.212 100 D C 0.867 177.100 176.300 -0.112 0.000 0.965 100 D CA 1.019 54.920 54.000 -0.164 0.000 0.879 100 D CB -0.473 40.317 40.800 -0.018 0.000 0.921 100 D HN 0.117 nan 8.370 nan 0.000 0.510 101 D N -0.125 120.235 120.400 -0.066 0.000 2.427 101 D HA 0.095 4.729 4.640 -0.010 0.000 0.224 101 D C -0.668 175.615 176.300 -0.028 0.000 1.157 101 D CA 0.061 54.050 54.000 -0.017 0.000 0.828 101 D CB 0.811 41.621 40.800 0.016 0.000 0.974 101 D HN -0.059 nan 8.370 nan 0.000 0.498 102 V N 1.499 121.364 119.914 -0.081 0.000 2.531 102 V HA 0.485 4.599 4.120 -0.010 0.000 0.301 102 V C -0.023 176.012 176.094 -0.098 0.000 1.034 102 V CA -0.695 61.566 62.300 -0.064 0.000 0.865 102 V CB 2.491 34.271 31.823 -0.072 0.000 0.995 102 V HN -0.094 nan 8.190 nan 0.000 0.424 103 I N 4.689 125.225 120.570 -0.056 0.000 2.533 103 I HA 0.623 4.787 4.170 -0.010 0.000 0.290 103 I C -1.007 175.077 176.117 -0.055 0.000 1.056 103 I CA -0.862 60.396 61.300 -0.069 0.000 1.057 103 I CB 2.390 40.368 38.000 -0.035 0.000 1.240 103 I HN 0.284 nan 8.210 nan 0.000 0.423 104 V N 4.490 124.347 119.914 -0.094 0.000 2.588 104 V HA 0.806 4.920 4.120 -0.010 0.000 0.304 104 V C -0.141 175.941 176.094 -0.020 0.000 1.042 104 V CA -0.573 61.712 62.300 -0.026 0.000 0.877 104 V CB 1.684 33.538 31.823 0.051 0.000 0.996 104 V HN 0.815 nan 8.190 nan 0.000 0.425 105 A N 4.906 127.750 122.820 0.040 0.000 2.355 105 A HA 0.913 5.228 4.320 -0.010 0.000 0.317 105 A C -1.168 176.485 177.584 0.115 0.000 1.094 105 A CA -0.546 51.525 52.037 0.057 0.000 0.764 105 A CB 1.422 20.436 19.000 0.024 0.000 1.230 105 A HN 0.875 nan 8.150 nan 0.000 0.448 106 L N 3.139 124.451 121.223 0.148 0.000 2.341 106 L HA 0.731 5.066 4.340 -0.010 0.000 0.278 106 L C -1.200 175.731 176.870 0.102 0.000 1.005 106 L CA -0.660 54.277 54.840 0.162 0.000 0.818 106 L CB 1.893 44.101 42.059 0.247 0.000 1.259 106 L HN 0.491 nan 8.230 nan 0.000 0.418 107 V N 3.668 123.630 119.914 0.081 0.000 2.628 107 V HA 0.477 4.591 4.120 -0.010 0.000 0.306 107 V C -0.522 175.604 176.094 0.053 0.000 1.045 107 V CA -0.727 61.603 62.300 0.050 0.000 0.905 107 V CB 2.048 33.886 31.823 0.025 0.000 0.997 107 V HN 0.727 nan 8.190 nan 0.000 0.436 108 E N 2.984 123.204 120.200 0.033 0.000 2.207 108 E HA 0.557 4.901 4.350 -0.010 0.000 0.270 108 E C -0.877 175.737 176.600 0.023 0.000 0.927 108 E CA -0.631 55.790 56.400 0.036 0.000 0.799 108 E CB 2.020 31.727 29.700 0.012 0.000 1.172 108 E HN 0.869 nan 8.360 nan 0.000 0.404 109 N N 0.140 118.873 118.700 0.056 0.000 3.479 109 N HA 0.454 5.188 4.740 -0.010 0.000 0.336 109 N C -1.000 174.560 175.510 0.084 0.000 1.623 109 N CA -0.685 52.380 53.050 0.026 0.000 0.759 109 N CB 1.389 39.832 38.487 -0.073 0.000 2.016 109 N HN 0.326 nan 8.380 nan 0.000 0.637 110 S N -2.036 113.720 115.700 0.093 0.000 2.911 110 S HA 0.368 4.832 4.470 -0.010 0.000 0.319 110 S C -0.338 174.378 174.600 0.192 0.000 1.154 110 S CA -0.433 57.824 58.200 0.094 0.000 0.857 110 S CB 0.439 63.659 63.200 0.034 0.000 1.279 110 S HN 0.484 nan 8.310 nan 0.000 0.593 111 D N 1.599 122.067 120.400 0.114 0.000 2.158 111 D HA -0.053 4.582 4.640 -0.010 0.000 0.197 111 D C 1.512 178.005 176.300 0.322 0.000 0.995 111 D CA 1.616 55.740 54.000 0.208 0.000 0.846 111 D CB -0.411 40.463 40.800 0.123 0.000 0.941 111 D HN 0.466 nan 8.370 nan 0.000 0.456 112 A N 0.337 123.261 122.820 0.173 0.000 2.238 112 A HA -0.037 4.277 4.320 -0.010 0.000 0.208 112 A C 0.804 178.431 177.584 0.072 0.000 1.177 112 A CA 0.422 52.530 52.037 0.118 0.000 0.804 112 A CB 0.180 19.212 19.000 0.053 0.000 0.823 112 A HN -0.043 nan 8.150 nan 0.000 0.482 113 D N -1.414 119.035 120.400 0.082 0.000 2.427 113 D HA 0.179 4.813 4.640 -0.010 0.000 0.224 113 D C -0.961 175.066 176.300 -0.456 0.000 1.157 113 D CA 0.252 54.149 54.000 -0.171 0.000 0.828 113 D CB 0.025 40.680 40.800 -0.242 0.000 0.974 113 D HN 0.573 nan 8.370 nan 0.000 0.498 114 W N 0.281 121.522 121.300 -0.097 0.000 2.957 114 W HA 0.366 5.020 4.660 -0.010 0.000 0.336 114 W C -0.258 175.995 176.519 -0.443 0.000 1.087 114 W CA -0.840 56.296 57.345 -0.348 0.000 1.235 114 W CB 1.706 30.958 29.460 -0.347 0.000 1.399 114 W HN -0.384 nan 8.180 nan 0.000 0.480 115 S N 2.599 118.096 115.700 -0.339 0.000 2.659 115 S HA 0.430 4.894 4.470 -0.010 0.000 0.312 115 S C -0.207 174.141 174.600 -0.421 0.000 1.114 115 S CA -0.523 57.492 58.200 -0.310 0.000 1.063 115 S CB 0.272 63.382 63.200 -0.150 0.000 0.996 115 S HN 0.364 nan 8.310 nan 0.000 0.478 116 F N 3.390 123.305 119.950 -0.058 0.000 2.743 116 F HA 0.459 4.980 4.527 -0.010 0.000 0.297 116 F C 1.577 177.380 175.800 0.005 0.000 1.131 116 F CA 0.586 58.549 58.000 -0.061 0.000 1.426 116 F CB 0.554 39.480 39.000 -0.123 0.000 1.116 116 F HN 0.743 nan 8.300 nan 0.000 0.583 117 G N -1.495 107.369 108.800 0.107 0.000 2.387 117 G HA2 0.408 4.362 3.960 -0.010 0.000 0.294 117 G HA3 0.408 4.362 3.960 -0.010 0.000 0.294 117 G C -0.162 174.762 174.900 0.039 0.000 1.509 117 G CA -0.933 44.213 45.100 0.076 0.000 0.806 117 G HN -0.048 nan 8.290 nan 0.000 0.546 118 R N -0.920 119.597 120.500 0.028 0.000 3.989 118 R HA -0.229 4.105 4.340 -0.010 0.000 0.377 118 R C 1.489 177.793 176.300 0.006 0.000 1.158 118 R CA 1.606 57.716 56.100 0.018 0.000 1.035 118 R CB -1.618 28.695 30.300 0.022 0.000 1.557 118 R HN 2.641 nan 8.270 nan 0.000 0.551 119 G N 0.499 109.298 108.800 -0.003 0.000 2.168 119 G HA2 -0.382 3.572 3.960 -0.010 0.000 0.257 119 G HA3 -0.382 3.572 3.960 -0.010 0.000 0.257 119 G C 0.118 175.011 174.900 -0.013 0.000 0.997 119 G CA 0.852 45.945 45.100 -0.013 0.000 0.708 119 G HN 0.403 nan 8.290 nan 0.000 0.520 120 R N -0.145 120.350 120.500 -0.008 0.000 2.486 120 R HA 0.654 4.989 4.340 -0.010 0.000 0.286 120 R C 0.287 176.577 176.300 -0.016 0.000 0.999 120 R CA 0.021 56.118 56.100 -0.004 0.000 0.993 120 R CB 1.405 31.710 30.300 0.008 0.000 1.084 120 R HN 0.443 nan 8.270 nan 0.000 0.487 121 A N 2.478 125.295 122.820 -0.004 0.000 2.736 121 A HA 0.188 4.502 4.320 -0.010 0.000 0.335 121 A C 0.328 177.919 177.584 0.011 0.000 1.446 121 A CA -0.526 51.515 52.037 0.006 0.000 1.028 121 A CB 0.165 19.188 19.000 0.039 0.000 1.154 121 A HN 0.833 nan 8.150 nan 0.000 0.507 122 E N 1.050 121.221 120.200 -0.048 0.000 2.153 122 E HA -0.148 4.196 4.350 -0.010 0.000 0.194 122 E C 0.518 177.074 176.600 -0.073 0.000 0.988 122 E CA 1.465 57.816 56.400 -0.081 0.000 0.811 122 E CB -0.303 29.331 29.700 -0.110 0.000 0.746 122 E HN 0.801 nan 8.360 nan 0.000 0.466 123 F N 0.097 120.129 119.950 0.137 0.000 2.234 123 F HA -0.049 4.471 4.527 -0.011 0.000 0.299 123 F C 1.818 177.655 175.800 0.062 0.000 1.087 123 F CA 0.731 58.783 58.000 0.087 0.000 1.340 123 F CB -0.448 38.608 39.000 0.094 0.000 1.031 123 F HN 0.007 nan 8.300 nan 0.000 0.500 124 L N -0.518 120.831 121.223 0.211 0.000 2.095 124 L HA -0.120 4.214 4.340 -0.010 0.000 0.204 124 L C 2.523 179.443 176.870 0.083 0.000 1.080 124 L CA 1.699 56.615 54.840 0.127 0.000 0.759 124 L CB -1.266 40.851 42.059 0.096 0.000 0.914 124 L HN 0.227 nan 8.230 nan 0.000 0.439 125 T N -3.299 111.294 114.554 0.065 0.000 2.995 125 T HA 0.054 4.398 4.350 -0.010 0.000 0.269 125 T C 1.557 176.286 174.700 0.047 0.000 1.091 125 T CA 0.706 62.832 62.100 0.044 0.000 1.128 125 T CB 0.031 68.915 68.868 0.027 0.000 0.891 125 T HN 0.496 nan 8.240 nan 0.000 0.492 126 G N 1.379 110.220 108.800 0.068 0.000 2.159 126 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.256 126 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.256 126 G C 0.545 175.472 174.900 0.045 0.000 0.977 126 G CA 0.364 45.505 45.100 0.070 0.000 0.652 126 G HN 0.517 nan 8.290 nan 0.000 0.531 127 D N -0.128 120.285 120.400 0.023 0.000 2.123 127 D HA -0.035 4.599 4.640 -0.010 0.000 0.196 127 D C 1.540 177.835 176.300 -0.008 0.000 0.992 127 D CA 1.103 55.103 54.000 0.000 0.000 0.833 127 D CB 0.221 41.012 40.800 -0.014 0.000 0.954 127 D HN 0.504 nan 8.370 nan 0.000 0.455 128 L N 0.014 121.232 121.223 -0.009 0.000 2.313 128 L HA 0.440 4.774 4.340 -0.010 0.000 0.268 128 L C -0.139 176.864 176.870 0.221 0.000 1.010 128 L CA -0.852 54.014 54.840 0.044 0.000 0.814 128 L CB 2.655 44.653 42.059 -0.103 0.000 1.304 128 L HN -0.290 nan 8.230 nan 0.000 0.441 129 V N 0.508 120.551 119.914 0.215 0.000 2.547 129 V HA 0.925 5.039 4.120 -0.010 0.000 0.299 129 V C 0.268 176.436 176.094 0.122 0.000 1.040 129 V CA 0.691 63.089 62.300 0.164 0.000 0.913 129 V CB 1.319 33.183 31.823 0.068 0.000 0.992 129 V HN 0.977 nan 8.190 nan 0.000 0.449 130 G N 0.000 108.761 108.800 -0.066 0.000 5.446 130 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 130 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 130 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925