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 1vau_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.645 176.600 0.074 0.000 0.988 1 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 2 V N 5.356 125.293 119.914 0.037 0.000 2.333 2 V HA 0.403 4.516 4.120 -0.011 0.000 0.274 2 V C -0.246 175.909 176.094 0.103 0.000 1.028 2 V CA -0.515 61.866 62.300 0.136 0.000 0.851 2 V CB 0.174 32.063 31.823 0.111 0.000 1.000 2 V HN 0.545 nan 8.190 nan 0.000 0.456 3 F N 2.631 122.623 119.950 0.070 0.000 2.410 3 F HA 0.556 5.086 4.527 0.005 0.000 0.334 3 F C 1.311 177.094 175.800 -0.029 0.000 1.134 3 F CA 0.463 58.455 58.000 -0.014 0.000 1.227 3 F CB 0.765 39.700 39.000 -0.107 0.000 1.194 3 F HN 0.532 nan 8.300 nan 0.000 0.571 4 G N 1.550 110.417 108.800 0.111 0.000 2.507 4 G HA2 0.232 4.186 3.960 -0.011 0.000 0.271 4 G HA3 0.232 4.186 3.960 -0.011 0.000 0.271 4 G C 0.765 175.589 174.900 -0.127 0.000 1.189 4 G CA -0.586 44.545 45.100 0.051 0.000 0.859 4 G HN 0.770 nan 8.290 nan 0.000 0.542 5 R N 0.083 120.511 120.500 -0.120 0.000 2.097 5 R HA -0.159 4.175 4.340 -0.011 0.000 0.236 5 R C 2.349 178.535 176.300 -0.191 0.000 1.135 5 R CA 2.349 58.282 56.100 -0.279 0.000 0.934 5 R CB -0.742 29.637 30.300 0.132 0.000 0.846 5 R HN 0.532 nan 8.270 nan 0.000 0.431 6 c N 0.623 119.194 118.600 -0.048 0.000 2.432 6 c HA -0.026 4.538 4.570 -0.011 0.000 0.280 6 c C 2.542 176.620 174.090 -0.020 0.000 1.353 6 c CA 0.778 57.094 56.329 -0.020 0.000 1.766 6 c CB -0.828 41.688 42.510 0.009 0.000 1.924 6 c HN 0.670 nan 8.230 nan 0.000 0.509 7 E N 0.666 120.867 120.200 0.002 0.000 2.077 7 E HA -0.228 4.116 4.350 -0.011 0.000 0.193 7 E C 2.053 178.722 176.600 0.114 0.000 0.989 7 E CA 1.067 57.517 56.400 0.084 0.000 0.800 7 E CB -0.175 29.602 29.700 0.129 0.000 0.746 7 E HN 0.505 nan 8.360 nan 0.000 0.452 8 L N 0.860 122.069 121.223 -0.023 0.000 2.093 8 L HA -0.014 4.319 4.340 -0.011 0.000 0.208 8 L C 2.281 179.013 176.870 -0.230 0.000 1.085 8 L CA 2.032 56.689 54.840 -0.306 0.000 0.755 8 L CB -0.684 41.016 42.059 -0.598 0.000 0.904 8 L HN 0.185 nan 8.230 nan 0.000 0.435 9 A N -0.352 122.374 122.820 -0.157 0.000 1.908 9 A HA -0.155 4.159 4.320 -0.011 0.000 0.218 9 A C 2.453 180.007 177.584 -0.049 0.000 1.181 9 A CA 1.947 53.938 52.037 -0.076 0.000 0.627 9 A CB -1.173 17.816 19.000 -0.019 0.000 0.818 9 A HN 0.572 nan 8.150 nan 0.000 0.445 10 A N -0.313 122.489 122.820 -0.030 0.000 1.898 10 A HA 0.204 4.517 4.320 -0.011 0.000 0.216 10 A C 2.501 180.075 177.584 -0.017 0.000 1.181 10 A CA 1.992 54.021 52.037 -0.013 0.000 0.620 10 A CB -0.971 18.034 19.000 0.007 0.000 0.819 10 A HN 1.048 nan 8.150 nan 0.000 0.442 11 A N -0.479 122.337 122.820 -0.007 0.000 1.898 11 A HA -0.098 4.215 4.320 -0.011 0.000 0.216 11 A C 2.255 179.854 177.584 0.026 0.000 1.181 11 A CA 1.766 53.822 52.037 0.032 0.000 0.620 11 A CB -0.534 18.485 19.000 0.030 0.000 0.819 11 A HN 0.530 nan 8.150 nan 0.000 0.442 12 M N -0.955 118.589 119.600 -0.094 0.000 2.175 12 M HA -0.128 4.345 4.480 -0.011 0.000 0.264 12 M C 2.270 178.505 176.300 -0.109 0.000 1.063 12 M CA 1.934 57.147 55.300 -0.145 0.000 1.119 12 M CB -0.292 32.185 32.600 -0.206 0.000 1.377 12 M HN 0.457 nan 8.290 nan 0.000 0.415 13 K N 0.645 121.002 120.400 -0.072 0.000 2.057 13 K HA -0.178 4.135 4.320 -0.011 0.000 0.206 13 K C 2.135 178.695 176.600 -0.067 0.000 1.050 13 K CA 1.330 57.585 56.287 -0.053 0.000 0.935 13 K CB -0.071 32.414 32.500 -0.024 0.000 0.715 13 K HN 0.144 nan 8.250 nan 0.000 0.439 14 R N -0.427 120.020 120.500 -0.088 0.000 2.152 14 R HA -0.126 4.208 4.340 -0.011 0.000 0.232 14 R C 1.309 177.462 176.300 -0.245 0.000 1.117 14 R CA 1.331 57.335 56.100 -0.161 0.000 0.981 14 R CB -0.076 30.104 30.300 -0.201 0.000 0.870 14 R HN 0.376 nan 8.270 nan 0.000 0.451 15 H N -1.052 117.945 119.070 -0.123 0.000 2.533 15 H HA 0.131 4.680 4.556 -0.013 0.000 0.271 15 H C 0.747 175.966 175.328 -0.183 0.000 1.000 15 H CA 0.855 56.810 56.048 -0.154 0.000 1.149 15 H CB 0.784 30.426 29.762 -0.199 0.000 1.375 15 H HN 0.556 nan 8.280 nan 0.000 0.582 16 G N 1.129 109.887 108.800 -0.070 0.000 2.147 16 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.244 16 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.244 16 G C 1.054 175.891 174.900 -0.105 0.000 1.005 16 G CA 0.363 45.430 45.100 -0.056 0.000 0.713 16 G HN 0.429 nan 8.290 nan 0.000 0.515 17 L N -0.225 120.853 121.223 -0.242 0.000 2.375 17 L HA 0.152 4.486 4.340 -0.011 0.000 0.215 17 L C 1.334 178.118 176.870 -0.144 0.000 1.108 17 L CA 0.301 54.860 54.840 -0.468 0.000 0.830 17 L CB -0.008 41.474 42.059 -0.962 0.000 0.959 17 L HN 0.259 nan 8.230 nan 0.000 0.457 18 D N 1.063 121.460 120.400 -0.005 0.000 2.389 18 D HA -0.087 4.546 4.640 -0.011 0.000 0.263 18 D C 0.622 177.029 176.300 0.179 0.000 1.255 18 D CA 0.574 54.652 54.000 0.129 0.000 0.914 18 D CB 0.148 40.995 40.800 0.079 0.000 1.116 18 D HN 0.075 nan 8.370 nan 0.000 0.502 19 N N 2.352 121.216 118.700 0.274 0.000 2.850 19 N HA -0.287 4.446 4.740 -0.011 0.000 0.249 19 N C -1.030 174.620 175.510 0.234 0.000 1.060 19 N CA 0.394 53.575 53.050 0.218 0.000 0.825 19 N CB -1.958 36.595 38.487 0.111 0.000 1.132 19 N HN 0.507 nan 8.380 nan 0.000 0.564 20 Y N 1.858 122.294 120.300 0.227 0.000 2.544 20 Y HA 0.194 4.739 4.550 -0.010 0.000 0.330 20 Y C 1.158 177.245 175.900 0.312 0.000 1.136 20 Y CA 0.391 58.600 58.100 0.182 0.000 1.417 20 Y CB 0.428 38.922 38.460 0.057 0.000 1.229 20 Y HN 0.128 nan 8.280 nan 0.000 0.532 21 R N 3.803 124.175 120.500 -0.212 0.000 3.863 21 R HA -0.214 4.120 4.340 -0.011 0.000 0.313 21 R C 0.968 177.264 176.300 -0.006 0.000 1.202 21 R CA 1.033 57.111 56.100 -0.036 0.000 0.852 21 R CB -2.150 28.289 30.300 0.231 0.000 1.292 21 R HN 1.452 nan 8.270 nan 0.000 0.519 22 G N -1.373 107.405 108.800 -0.038 0.000 2.157 22 G HA2 -0.366 3.588 3.960 -0.011 0.000 0.248 22 G HA3 -0.366 3.588 3.960 -0.011 0.000 0.248 22 G C -0.243 174.512 174.900 -0.241 0.000 0.979 22 G CA 0.444 45.448 45.100 -0.159 0.000 0.650 22 G HN 0.352 nan 8.290 nan 0.000 0.529 23 Y N 2.482 122.850 120.300 0.113 0.000 2.404 23 Y HA 0.519 5.063 4.550 -0.011 0.000 0.344 23 Y C 1.284 177.296 175.900 0.187 0.000 0.970 23 Y CA -0.284 57.846 58.100 0.051 0.000 1.180 23 Y CB 1.022 39.355 38.460 -0.211 0.000 1.138 23 Y HN 0.384 nan 8.280 nan 0.000 0.510 24 S N 2.391 118.224 115.700 0.221 0.000 2.569 24 S HA -0.057 4.407 4.470 -0.011 0.000 0.274 24 S C 1.234 176.022 174.600 0.313 0.000 1.353 24 S CA -0.726 57.610 58.200 0.226 0.000 1.023 24 S CB 0.705 63.999 63.200 0.156 0.000 0.876 24 S HN 0.759 nan 8.310 nan 0.000 0.540 25 L N 2.967 124.365 121.223 0.292 0.000 2.051 25 L HA 0.018 4.351 4.340 -0.011 0.000 0.214 25 L C 2.468 179.497 176.870 0.266 0.000 1.076 25 L CA 2.519 57.542 54.840 0.306 0.000 0.758 25 L CB -1.605 40.557 42.059 0.173 0.000 0.890 25 L HN 1.016 nan 8.230 nan 0.000 0.433 26 G N -0.944 107.989 108.800 0.223 0.000 2.450 26 G HA2 -0.325 3.629 3.960 -0.011 0.000 0.220 26 G HA3 -0.325 3.629 3.960 -0.011 0.000 0.220 26 G C 1.509 176.520 174.900 0.185 0.000 1.130 26 G CA 0.871 46.119 45.100 0.247 0.000 0.760 26 G HN 0.497 nan 8.290 nan 0.000 0.557 27 N N 0.113 118.893 118.700 0.134 0.000 2.120 27 N HA -0.107 4.626 4.740 -0.011 0.000 0.188 27 N C 1.988 177.371 175.510 -0.213 0.000 1.024 27 N CA 1.186 54.259 53.050 0.038 0.000 0.852 27 N CB -0.269 38.197 38.487 -0.035 0.000 1.003 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.093 122.334 121.300 -0.097 0.000 2.388 28 W HA -0.027 4.626 4.660 -0.011 0.000 0.294 28 W C 2.325 178.706 176.519 -0.230 0.000 1.212 28 W CA 0.062 57.258 57.345 -0.248 0.000 1.271 28 W CB -0.647 28.674 29.460 -0.231 0.000 1.126 28 W HN -0.191 nan 8.180 nan 0.000 0.535 29 V N -0.484 119.461 119.914 0.053 0.000 2.358 29 V HA -0.317 3.796 4.120 -0.011 0.000 0.246 29 V C 2.165 178.083 176.094 -0.292 0.000 1.047 29 V CA 1.697 63.981 62.300 -0.026 0.000 1.035 29 V CB -1.155 30.715 31.823 0.079 0.000 0.658 29 V HN 0.422 nan 8.190 nan 0.000 0.452 30 c N 0.497 118.772 118.600 -0.543 0.000 2.429 30 c HA -0.096 4.468 4.570 -0.011 0.000 0.277 30 c C 3.097 176.850 174.090 -0.562 0.000 1.262 30 c CA 0.910 56.598 56.329 -1.068 0.000 1.733 30 c CB -1.180 40.935 42.510 -0.658 0.000 2.010 30 c HN 0.576 nan 8.230 nan 0.000 0.483 31 A N 0.439 123.113 122.820 -0.243 0.000 1.877 31 A HA 0.076 4.390 4.320 -0.011 0.000 0.216 31 A C 2.493 179.954 177.584 -0.204 0.000 1.186 31 A CA 2.329 54.271 52.037 -0.158 0.000 0.620 31 A CB -1.236 17.558 19.000 -0.344 0.000 0.822 31 A HN 0.874 nan 8.150 nan 0.000 0.443 32 A N -0.173 122.529 122.820 -0.196 0.000 1.933 32 A HA -0.152 4.161 4.320 -0.011 0.000 0.218 32 A C 2.052 179.511 177.584 -0.208 0.000 1.175 32 A CA 2.391 54.374 52.037 -0.090 0.000 0.628 32 A CB -0.414 18.620 19.000 0.057 0.000 0.814 32 A HN 0.492 nan 8.150 nan 0.000 0.444 33 K N -0.491 119.604 120.400 -0.509 0.000 2.009 33 K HA -0.122 4.192 4.320 -0.011 0.000 0.210 33 K C 1.277 177.408 176.600 -0.783 0.000 1.049 33 K CA 1.956 57.571 56.287 -1.120 0.000 0.929 33 K CB -0.630 30.911 32.500 -1.599 0.000 0.714 33 K HN 0.361 nan 8.250 nan 0.000 0.440 34 F N 1.152 120.911 119.950 -0.320 0.000 2.512 34 F HA 0.122 4.643 4.527 -0.009 0.000 0.296 34 F C 2.057 177.794 175.800 -0.104 0.000 1.110 34 F CA 0.557 58.449 58.000 -0.181 0.000 1.446 34 F CB -0.105 38.812 39.000 -0.137 0.000 1.092 34 F HN 0.089 nan 8.300 nan 0.000 0.554 35 E N -0.283 119.941 120.200 0.041 0.000 2.086 35 E HA -0.053 4.290 4.350 -0.011 0.000 0.190 35 E C 1.928 178.547 176.600 0.032 0.000 0.975 35 E CA 1.609 58.050 56.400 0.068 0.000 0.813 35 E CB -0.249 29.498 29.700 0.080 0.000 0.768 35 E HN 0.407 nan 8.360 nan 0.000 0.457 36 S N -0.820 114.866 115.700 -0.024 0.000 2.817 36 S HA 0.091 4.554 4.470 -0.011 0.000 0.262 36 S C 0.487 175.050 174.600 -0.061 0.000 1.051 36 S CA 0.218 58.413 58.200 -0.008 0.000 1.185 36 S CB 0.223 63.448 63.200 0.042 0.000 1.152 36 S HN 0.074 nan 8.310 nan 0.000 0.653 37 N N 1.671 120.236 118.700 -0.225 0.000 2.725 37 N HA -0.243 4.490 4.740 -0.011 0.000 0.249 37 N C -0.075 175.285 175.510 -0.250 0.000 1.103 37 N CA 0.992 53.809 53.050 -0.389 0.000 0.707 37 N CB -2.587 35.794 38.487 -0.175 0.000 1.043 37 N HN 0.809 nan 8.380 nan 0.000 0.553 38 F N -4.673 115.264 119.950 -0.022 0.000 2.884 38 F HA -0.332 4.187 4.527 -0.013 0.000 0.294 38 F C 0.692 176.558 175.800 0.112 0.000 0.723 38 F CA 0.353 58.370 58.000 0.029 0.000 1.294 38 F CB -1.614 37.428 39.000 0.070 0.000 1.551 38 F HN 0.296 nan 8.300 nan 0.000 0.363 39 N N 1.564 120.398 118.700 0.223 0.000 2.439 39 N HA 0.179 4.913 4.740 -0.011 0.000 0.249 39 N C 1.048 176.657 175.510 0.165 0.000 1.003 39 N CA 0.615 53.774 53.050 0.183 0.000 0.942 39 N CB 1.390 39.944 38.487 0.112 0.000 1.115 39 N HN 0.203 nan 8.380 nan 0.000 0.505 40 T N 0.812 115.485 114.554 0.199 0.000 2.929 40 T HA -0.132 4.212 4.350 -0.011 0.000 0.271 40 T C 0.993 175.771 174.700 0.130 0.000 1.085 40 T CA 1.211 63.410 62.100 0.165 0.000 1.125 40 T CB -0.063 68.923 68.868 0.197 0.000 0.874 40 T HN 0.573 nan 8.240 nan 0.000 0.494 41 Q N 0.897 120.766 119.800 0.115 0.000 2.365 41 Q HA 0.450 4.784 4.340 -0.011 0.000 0.203 41 Q C 0.796 176.851 176.000 0.091 0.000 0.929 41 Q CA -0.169 55.695 55.803 0.101 0.000 0.948 41 Q CB 0.077 28.863 28.738 0.080 0.000 1.043 41 Q HN 0.709 nan 8.270 nan 0.000 0.505 42 A N 1.819 124.690 122.820 0.086 0.000 2.511 42 A HA 0.286 4.599 4.320 -0.011 0.000 0.242 42 A C 0.442 178.047 177.584 0.036 0.000 1.069 42 A CA 0.309 52.380 52.037 0.057 0.000 0.763 42 A CB 0.156 19.189 19.000 0.054 0.000 1.001 42 A HN 0.242 nan 8.150 nan 0.000 0.498 43 T N 0.245 114.789 114.554 -0.016 0.000 2.900 43 T HA 0.722 5.066 4.350 -0.011 0.000 0.303 43 T C -1.013 173.619 174.700 -0.113 0.000 1.142 43 T CA -1.082 60.944 62.100 -0.124 0.000 1.007 43 T CB 1.678 70.456 68.868 -0.150 0.000 1.156 43 T HN 0.590 nan 8.240 nan 0.000 0.490 44 N N 0.589 119.187 118.700 -0.170 0.000 2.452 44 N HA 0.362 5.095 4.740 -0.011 0.000 0.277 44 N C -1.563 173.875 175.510 -0.119 0.000 1.078 44 N CA -0.721 52.269 53.050 -0.101 0.000 0.947 44 N CB 2.839 41.298 38.487 -0.047 0.000 1.655 44 N HN 0.631 nan 8.380 nan 0.000 0.490 45 R N 1.723 122.176 120.500 -0.078 0.000 2.265 45 R HA 0.330 4.664 4.340 -0.011 0.000 0.314 45 R C -0.353 175.928 176.300 -0.032 0.000 1.053 45 R CA -0.171 55.893 56.100 -0.060 0.000 0.931 45 R CB -0.002 30.274 30.300 -0.040 0.000 1.024 45 R HN 0.454 nan 8.270 nan 0.000 0.457 46 N N 1.784 120.470 118.700 -0.022 0.000 2.463 46 N HA 0.119 4.852 4.740 -0.011 0.000 0.270 46 N C 0.320 175.829 175.510 -0.003 0.000 1.205 46 N CA -0.280 52.768 53.050 -0.004 0.000 0.974 46 N CB 1.105 39.598 38.487 0.010 0.000 1.197 46 N HN 0.543 nan 8.380 nan 0.000 0.504 47 T N 0.046 114.602 114.554 0.002 0.000 2.788 47 T HA -0.162 4.181 4.350 -0.011 0.000 0.268 47 T C 0.954 175.653 174.700 -0.002 0.000 1.044 47 T CA 1.438 63.538 62.100 0.001 0.000 1.139 47 T CB -0.279 68.591 68.868 0.004 0.000 0.867 47 T HN 0.643 nan 8.240 nan 0.000 0.454 48 D N 0.353 120.753 120.400 -0.001 0.000 2.363 48 D HA 0.157 4.790 4.640 -0.011 0.000 0.226 48 D C 1.520 177.812 176.300 -0.014 0.000 1.020 48 D CA 0.868 54.863 54.000 -0.008 0.000 0.892 48 D CB -0.573 40.223 40.800 -0.008 0.000 0.900 48 D HN 0.497 nan 8.370 nan 0.000 0.531 49 G N -0.084 108.710 108.800 -0.010 0.000 2.232 49 G HA2 -0.270 3.683 3.960 -0.011 0.000 0.226 49 G HA3 -0.270 3.683 3.960 -0.011 0.000 0.226 49 G C 0.475 175.372 174.900 -0.005 0.000 0.996 49 G CA 0.321 45.415 45.100 -0.010 0.000 0.626 49 G HN 0.801 nan 8.290 nan 0.000 0.509 50 S N -0.159 115.540 115.700 -0.003 0.000 2.624 50 S HA 0.725 5.188 4.470 -0.011 0.000 0.263 50 S C 0.028 174.635 174.600 0.011 0.000 1.287 50 S CA 0.782 58.992 58.200 0.017 0.000 0.990 50 S CB 1.888 65.100 63.200 0.019 0.000 0.950 50 S HN 0.746 nan 8.310 nan 0.000 0.561 51 T N 1.132 115.704 114.554 0.031 0.000 2.900 51 T HA 0.499 4.843 4.350 -0.011 0.000 0.295 51 T C -1.624 172.979 174.700 -0.163 0.000 1.044 51 T CA -0.703 61.318 62.100 -0.133 0.000 0.995 51 T CB 1.484 70.182 68.868 -0.283 0.000 1.072 51 T HN 0.613 nan 8.240 nan 0.000 0.473 52 D N 1.277 121.520 120.400 -0.262 0.000 2.168 52 D HA 0.496 5.129 4.640 -0.011 0.000 0.246 52 D C -0.972 175.160 176.300 -0.282 0.000 1.050 52 D CA 0.002 53.944 54.000 -0.096 0.000 0.857 52 D CB 1.041 41.841 40.800 0.001 0.000 1.169 52 D HN 0.424 nan 8.370 nan 0.000 0.453 53 Y N 0.147 120.507 120.300 0.099 0.000 2.477 53 Y HA 0.543 5.086 4.550 -0.012 0.000 0.347 53 Y C 1.043 176.994 175.900 0.085 0.000 0.981 53 Y CA -0.602 57.548 58.100 0.084 0.000 1.033 53 Y CB 2.312 40.817 38.460 0.076 0.000 1.245 53 Y HN 0.622 nan 8.280 nan 0.000 0.455 54 G N 1.490 110.425 108.800 0.225 0.000 2.725 54 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.220 54 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.220 54 G C 0.648 175.615 174.900 0.112 0.000 1.357 54 G CA -0.272 44.920 45.100 0.152 0.000 0.866 54 G HN 0.977 nan 8.290 nan 0.000 0.548 55 I N -1.627 118.988 120.570 0.075 0.000 2.423 55 I HA 0.029 4.193 4.170 -0.011 0.000 0.254 55 I C 2.070 178.208 176.117 0.035 0.000 1.151 55 I CA 1.617 62.945 61.300 0.048 0.000 1.421 55 I CB -0.457 37.532 38.000 -0.018 0.000 1.079 55 I HN 0.285 nan 8.210 nan 0.000 0.431 56 L N 0.887 122.148 121.223 0.065 0.000 2.857 56 L HA 0.216 4.549 4.340 -0.011 0.000 0.249 56 L C 0.109 177.166 176.870 0.312 0.000 1.172 56 L CA -0.093 54.811 54.840 0.108 0.000 0.980 56 L CB 0.056 42.153 42.059 0.064 0.000 1.299 56 L HN 0.215 nan 8.230 nan 0.000 0.535 57 Q N 1.187 121.119 119.800 0.221 0.000 2.431 57 Q HA -0.191 4.142 4.340 -0.011 0.000 0.344 57 Q C -0.103 176.052 176.000 0.258 0.000 1.384 57 Q CA 0.979 56.911 55.803 0.216 0.000 0.984 57 Q CB -1.607 27.240 28.738 0.182 0.000 1.204 57 Q HN 0.511 nan 8.270 nan 0.000 0.392 58 I N 1.111 121.845 120.570 0.273 0.000 2.556 58 I HA 0.030 4.194 4.170 -0.011 0.000 0.284 58 I C 1.244 177.561 176.117 0.334 0.000 1.114 58 I CA -0.017 61.432 61.300 0.249 0.000 1.418 58 I CB 0.472 38.591 38.000 0.198 0.000 1.394 58 I HN 0.143 nan 8.210 nan 0.000 0.552 59 N N 3.676 122.598 118.700 0.371 0.000 2.529 59 N HA 0.041 4.774 4.740 -0.011 0.000 0.278 59 N C 0.885 176.616 175.510 0.367 0.000 1.146 59 N CA -0.049 53.214 53.050 0.354 0.000 0.980 59 N CB 1.476 40.141 38.487 0.297 0.000 1.124 59 N HN 0.658 nan 8.380 nan 0.000 0.458 60 S N 2.680 118.552 115.700 0.286 0.000 2.522 60 S HA -0.057 4.407 4.470 -0.011 0.000 0.227 60 S C 1.656 176.269 174.600 0.022 0.000 0.986 60 S CA 0.181 58.494 58.200 0.189 0.000 0.929 60 S CB 0.113 63.457 63.200 0.239 0.000 0.769 60 S HN 0.612 nan 8.310 nan 0.000 0.529 61 R N 0.388 120.880 120.500 -0.014 0.000 2.120 61 R HA 0.035 4.369 4.340 -0.011 0.000 0.234 61 R C 1.003 176.982 176.300 -0.535 0.000 1.123 61 R CA 1.708 57.664 56.100 -0.239 0.000 0.975 61 R CB -0.482 29.722 30.300 -0.159 0.000 0.866 61 R HN 0.652 nan 8.270 nan 0.000 0.446 62 W N -3.457 117.622 121.300 -0.367 0.000 3.231 62 W HA 0.233 4.886 4.660 -0.012 0.000 0.234 62 W C 1.133 177.180 176.519 -0.786 0.000 1.099 62 W CA -0.585 56.313 57.345 -0.745 0.000 1.467 62 W CB -0.149 28.524 29.460 -1.312 0.000 0.800 62 W HN -0.017 nan 8.180 nan 0.000 0.739 63 W N 0.213 121.642 121.300 0.214 0.000 2.762 63 W HA 0.252 4.906 4.660 -0.011 0.000 0.265 63 W C 0.881 177.437 176.519 0.062 0.000 1.263 63 W CA 0.233 57.652 57.345 0.123 0.000 1.411 63 W CB -0.358 29.158 29.460 0.094 0.000 1.065 63 W HN -0.289 nan 8.180 nan 0.000 0.609 64 c N -1.095 117.623 118.600 0.197 0.000 3.171 64 c HA 0.543 5.106 4.570 -0.011 0.000 0.308 64 c C -0.515 173.578 174.090 0.005 0.000 1.334 64 c CA -1.338 55.038 56.329 0.079 0.000 1.473 64 c CB 1.109 43.636 42.510 0.029 0.000 1.866 64 c HN 0.261 nan 8.230 nan 0.000 0.465 65 N N 0.905 119.583 118.700 -0.036 0.000 2.419 65 N HA 0.359 5.093 4.740 -0.011 0.000 0.277 65 N C -0.566 174.897 175.510 -0.078 0.000 1.006 65 N CA -0.046 52.975 53.050 -0.048 0.000 0.923 65 N CB 1.323 39.787 38.487 -0.039 0.000 1.140 65 N HN 0.928 nan 8.380 nan 0.000 0.488 66 D N 2.421 122.792 120.400 -0.047 0.000 2.500 66 D HA 0.160 4.794 4.640 -0.011 0.000 0.217 66 D C 1.107 177.407 176.300 0.000 0.000 1.159 66 D CA 0.207 54.186 54.000 -0.035 0.000 0.828 66 D CB -0.142 40.682 40.800 0.041 0.000 1.039 66 D HN 0.782 nan 8.370 nan 0.000 0.512 67 G N 2.082 110.875 108.800 -0.011 0.000 2.196 67 G HA2 -0.396 3.558 3.960 -0.011 0.000 0.268 67 G HA3 -0.396 3.558 3.960 -0.011 0.000 0.268 67 G C 0.805 175.704 174.900 -0.003 0.000 0.975 67 G CA 0.659 45.753 45.100 -0.010 0.000 0.648 67 G HN 0.671 nan 8.290 nan 0.000 0.538 68 R N -1.206 119.300 120.500 0.010 0.000 2.668 68 R HA 0.478 4.812 4.340 -0.011 0.000 0.435 68 R C -0.332 175.971 176.300 0.004 0.000 1.059 68 R CA 0.152 56.258 56.100 0.011 0.000 1.073 68 R CB -0.036 30.281 30.300 0.028 0.000 1.401 68 R HN 0.121 nan 8.270 nan 0.000 0.590 69 T N 2.272 116.818 114.554 -0.014 0.000 3.241 69 T HA 0.325 4.668 4.350 -0.011 0.000 0.387 69 T C -2.641 172.016 174.700 -0.072 0.000 1.451 69 T CA -1.488 60.590 62.100 -0.036 0.000 1.363 69 T CB 1.466 70.316 68.868 -0.030 0.000 1.074 69 T HN 0.010 nan 8.240 nan 0.000 0.598 70 P HA 0.168 nan 4.420 nan 0.000 0.261 70 P C 1.159 178.390 177.300 -0.116 0.000 1.173 70 P CA 1.146 64.199 63.100 -0.078 0.000 0.760 70 P CB 0.226 31.891 31.700 -0.059 0.000 0.783 71 G N 1.953 110.677 108.800 -0.127 0.000 2.155 71 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.257 71 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.257 71 G C 0.465 175.204 174.900 -0.269 0.000 0.983 71 G CA 0.413 45.411 45.100 -0.170 0.000 0.676 71 G HN 0.791 nan 8.290 nan 0.000 0.528 72 S N -0.793 114.748 115.700 -0.265 0.000 2.661 72 S HA 0.873 5.336 4.470 -0.011 0.000 0.265 72 S C 0.507 174.895 174.600 -0.353 0.000 1.225 72 S CA -0.509 57.464 58.200 -0.379 0.000 0.986 72 S CB 1.926 64.965 63.200 -0.269 0.000 1.008 72 S HN 0.457 nan 8.310 nan 0.000 0.565 73 R N 0.136 120.394 120.500 -0.403 0.000 2.939 73 R HA 0.508 4.841 4.340 -0.011 0.000 0.254 73 R C -1.018 175.201 176.300 -0.136 0.000 1.123 73 R CA -0.811 55.144 56.100 -0.243 0.000 1.020 73 R CB 0.549 30.718 30.300 -0.218 0.000 1.206 73 R HN 0.799 nan 8.270 nan 0.000 0.491 74 N N 1.049 119.716 118.700 -0.055 0.000 2.703 74 N HA 0.172 4.905 4.740 -0.011 0.000 0.283 74 N C 0.336 175.879 175.510 0.055 0.000 1.851 74 N CA -0.012 53.041 53.050 0.005 0.000 0.826 74 N CB 0.071 38.556 38.487 -0.003 0.000 1.239 74 N HN 0.535 nan 8.380 nan 0.000 0.495 75 L N -0.723 120.546 121.223 0.077 0.000 2.191 75 L HA -0.090 4.243 4.340 -0.011 0.000 0.212 75 L C 1.369 178.370 176.870 0.219 0.000 1.103 75 L CA 0.896 55.821 54.840 0.143 0.000 0.769 75 L CB -0.213 41.914 42.059 0.112 0.000 0.908 75 L HN 0.454 nan 8.230 nan 0.000 0.438 76 c N -0.460 118.295 118.600 0.259 0.000 2.626 76 c HA 0.119 4.682 4.570 -0.011 0.000 0.266 76 c C 1.318 175.470 174.090 0.104 0.000 1.317 76 c CA -0.471 55.974 56.329 0.194 0.000 1.716 76 c CB -1.738 40.895 42.510 0.206 0.000 1.819 76 c HN 0.710 nan 8.230 nan 0.000 0.578 77 N N 1.136 119.888 118.700 0.086 0.000 2.696 77 N HA -0.198 4.536 4.740 -0.011 0.000 0.256 77 N C -0.592 174.935 175.510 0.029 0.000 1.031 77 N CA 1.076 54.153 53.050 0.046 0.000 0.730 77 N CB -1.214 37.297 38.487 0.040 0.000 0.894 77 N HN 0.767 nan 8.380 nan 0.000 0.544 78 I N -3.883 116.701 120.570 0.024 0.000 2.918 78 I HA 0.697 4.861 4.170 -0.011 0.000 0.301 78 I C -2.728 173.373 176.117 -0.026 0.000 1.312 78 I CA -2.260 59.040 61.300 0.000 0.000 1.007 78 I CB 2.673 40.674 38.000 0.002 0.000 1.281 78 I HN -0.204 nan 8.210 nan 0.000 0.440 79 P HA 0.179 nan 4.420 nan 0.000 0.279 79 P C 0.457 177.668 177.300 -0.148 0.000 1.239 79 P CA -0.206 62.843 63.100 -0.084 0.000 0.789 79 P CB 1.514 33.174 31.700 -0.066 0.000 0.933 80 c N 1.641 120.078 118.600 -0.272 0.000 2.410 80 c HA -0.127 4.437 4.570 -0.011 0.000 0.281 80 c C 2.942 176.752 174.090 -0.467 0.000 1.318 80 c CA 1.771 57.777 56.329 -0.539 0.000 1.776 80 c CB -1.914 39.858 42.510 -1.230 0.000 1.942 80 c HN 0.714 nan 8.230 nan 0.000 0.508 81 S N 1.835 117.364 115.700 -0.286 0.000 2.419 81 S HA -0.107 4.356 4.470 -0.011 0.000 0.235 81 S C 1.876 176.440 174.600 -0.060 0.000 1.019 81 S CA 1.300 59.426 58.200 -0.123 0.000 0.982 81 S CB -0.465 62.698 63.200 -0.061 0.000 0.789 81 S HN 0.655 nan 8.310 nan 0.000 0.490 82 A N 1.622 124.400 122.820 -0.070 0.000 2.067 82 A HA 0.246 4.559 4.320 -0.011 0.000 0.219 82 A C 2.081 179.655 177.584 -0.016 0.000 1.158 82 A CA 0.926 52.943 52.037 -0.033 0.000 0.661 82 A CB -0.692 18.287 19.000 -0.035 0.000 0.801 82 A HN 0.585 nan 8.150 nan 0.000 0.452 83 L N -0.785 120.427 121.223 -0.018 0.000 2.599 83 L HA 0.085 4.419 4.340 -0.011 0.000 0.230 83 L C 1.359 178.275 176.870 0.077 0.000 1.141 83 L CA 0.186 55.045 54.840 0.031 0.000 0.877 83 L CB -0.128 41.972 42.059 0.069 0.000 1.009 83 L HN 0.351 nan 8.230 nan 0.000 0.447 84 L N -1.911 119.356 121.223 0.073 0.000 2.693 84 L HA 0.161 4.495 4.340 -0.011 0.000 0.235 84 L C 1.324 178.242 176.870 0.080 0.000 1.127 84 L CA -0.170 54.731 54.840 0.101 0.000 0.914 84 L CB 0.271 42.401 42.059 0.119 0.000 1.193 84 L HN 0.062 nan 8.230 nan 0.000 0.502 85 S N 0.142 115.877 115.700 0.058 0.000 2.576 85 S HA -0.029 4.434 4.470 -0.011 0.000 0.272 85 S C 1.558 176.211 174.600 0.088 0.000 1.352 85 S CA 0.261 58.494 58.200 0.055 0.000 1.021 85 S CB 1.003 64.223 63.200 0.033 0.000 0.887 85 S HN 0.405 nan 8.310 nan 0.000 0.542 86 S N 1.622 117.370 115.700 0.080 0.000 2.453 86 S HA -0.038 4.425 4.470 -0.011 0.000 0.231 86 S C 0.415 175.116 174.600 0.167 0.000 1.005 86 S CA 0.458 58.721 58.200 0.105 0.000 0.949 86 S CB -0.286 62.927 63.200 0.022 0.000 0.774 86 S HN 0.782 nan 8.310 nan 0.000 0.510 87 D N 2.056 122.521 120.400 0.108 0.000 2.347 87 D HA 0.188 4.822 4.640 -0.011 0.000 0.235 87 D C 1.004 177.326 176.300 0.036 0.000 1.149 87 D CA -0.768 53.290 54.000 0.098 0.000 0.850 87 D CB 0.720 41.556 40.800 0.059 0.000 1.061 87 D HN 0.453 nan 8.370 nan 0.000 0.487 88 I N 0.979 121.543 120.570 -0.010 0.000 3.550 88 I HA -0.021 4.142 4.170 -0.011 0.000 0.295 88 I C 1.136 177.040 176.117 -0.355 0.000 1.291 88 I CA -0.136 61.057 61.300 -0.179 0.000 1.298 88 I CB -0.283 37.543 38.000 -0.291 0.000 1.026 88 I HN 0.094 nan 8.210 nan 0.000 0.491 89 T N 2.007 116.355 114.554 -0.344 0.000 2.624 89 T HA -0.254 4.090 4.350 -0.011 0.000 0.268 89 T C 2.165 176.720 174.700 -0.242 0.000 1.041 89 T CA 2.239 64.112 62.100 -0.378 0.000 1.159 89 T CB -0.317 68.488 68.868 -0.105 0.000 0.863 89 T HN 0.664 nan 8.240 nan 0.000 0.434 90 A N 1.055 123.791 122.820 -0.140 0.000 1.908 90 A HA -0.111 4.203 4.320 -0.011 0.000 0.218 90 A C 2.645 180.163 177.584 -0.109 0.000 1.181 90 A CA 2.088 54.068 52.037 -0.095 0.000 0.627 90 A CB -0.918 18.051 19.000 -0.051 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.445 91 S N -0.652 114.973 115.700 -0.125 0.000 2.368 91 S HA -0.112 4.352 4.470 -0.011 0.000 0.225 91 S C 1.912 176.400 174.600 -0.187 0.000 1.030 91 S CA 1.381 59.514 58.200 -0.112 0.000 0.999 91 S CB -0.382 62.758 63.200 -0.099 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.909 122.644 119.914 -0.297 0.000 2.307 92 V HA -0.157 3.957 4.120 -0.011 0.000 0.245 92 V C 2.138 178.025 176.094 -0.345 0.000 1.045 92 V CA 1.531 63.596 62.300 -0.392 0.000 1.024 92 V CB -0.751 30.775 31.823 -0.495 0.000 0.651 92 V HN 0.426 nan 8.190 nan 0.000 0.449 93 N N -0.535 118.010 118.700 -0.257 0.000 2.120 93 N HA -0.190 4.544 4.740 -0.011 0.000 0.188 93 N C 1.850 177.265 175.510 -0.158 0.000 1.024 93 N CA 1.806 54.740 53.050 -0.193 0.000 0.852 93 N CB -0.818 37.600 38.487 -0.116 0.000 1.003 93 N HN 0.547 nan 8.380 nan 0.000 0.424 94 c N 0.916 119.441 118.600 -0.125 0.000 2.457 94 c HA 0.177 4.740 4.570 -0.011 0.000 0.278 94 c C 2.775 176.762 174.090 -0.171 0.000 1.309 94 c CA 0.835 57.106 56.329 -0.097 0.000 1.735 94 c CB -1.195 41.293 42.510 -0.036 0.000 1.992 94 c HN 0.467 nan 8.230 nan 0.000 0.493 95 A N 0.313 123.052 122.820 -0.134 0.000 1.933 95 A HA -0.190 4.123 4.320 -0.011 0.000 0.218 95 A C 2.189 179.739 177.584 -0.058 0.000 1.175 95 A CA 1.792 53.832 52.037 0.005 0.000 0.628 95 A CB -0.557 18.405 19.000 -0.063 0.000 0.814 95 A HN 0.757 nan 8.150 nan 0.000 0.444 96 K N -0.471 119.761 120.400 -0.280 0.000 2.097 96 K HA -0.155 4.158 4.320 -0.011 0.000 0.206 96 K C 2.179 178.768 176.600 -0.018 0.000 1.049 96 K CA 1.618 57.702 56.287 -0.339 0.000 0.933 96 K CB -0.114 31.994 32.500 -0.654 0.000 0.717 96 K HN 0.530 nan 8.250 nan 0.000 0.442 97 K N 1.249 121.601 120.400 -0.079 0.000 2.062 97 K HA -0.064 4.250 4.320 -0.011 0.000 0.205 97 K C 1.991 178.491 176.600 -0.167 0.000 1.051 97 K CA 0.907 57.172 56.287 -0.037 0.000 0.941 97 K CB 0.035 32.539 32.500 0.007 0.000 0.719 97 K HN 0.022 nan 8.250 nan 0.000 0.440 98 I N 0.514 120.804 120.570 -0.466 0.000 2.179 98 I HA -0.244 3.920 4.170 -0.011 0.000 0.242 98 I C 2.244 178.184 176.117 -0.294 0.000 1.088 98 I CA 0.908 61.743 61.300 -0.775 0.000 1.357 98 I CB -0.224 37.098 38.000 -1.130 0.000 1.051 98 I HN 0.047 nan 8.210 nan 0.000 0.409 99 V N -0.072 119.853 119.914 0.017 0.000 3.078 99 V HA -0.166 3.948 4.120 -0.011 0.000 0.265 99 V C 1.939 178.125 176.094 0.153 0.000 1.122 99 V CA 1.873 64.275 62.300 0.170 0.000 1.141 99 V CB -0.148 31.945 31.823 0.451 0.000 0.735 99 V HN 0.362 nan 8.190 nan 0.000 0.498 100 S N -0.726 115.053 115.700 0.130 0.000 2.556 100 S HA 0.017 4.480 4.470 -0.011 0.000 0.216 100 S C 1.319 175.960 174.600 0.069 0.000 0.970 100 S CA 0.533 58.806 58.200 0.121 0.000 0.912 100 S CB 0.056 63.346 63.200 0.151 0.000 0.790 100 S HN 0.769 nan 8.310 nan 0.000 0.504 101 D N 1.070 121.493 120.400 0.039 0.000 2.350 101 D HA 0.062 4.695 4.640 -0.011 0.000 0.216 101 D C 1.483 177.791 176.300 0.014 0.000 0.968 101 D CA 1.290 55.315 54.000 0.042 0.000 0.894 101 D CB -0.043 40.799 40.800 0.070 0.000 0.909 101 D HN 0.451 nan 8.370 nan 0.000 0.520 102 G N -0.506 108.305 108.800 0.019 0.000 2.797 102 G HA2 -0.208 3.746 3.960 -0.011 0.000 0.195 102 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.195 102 G C 0.818 175.733 174.900 0.025 0.000 1.026 102 G CA -0.046 45.064 45.100 0.017 0.000 0.759 102 G HN 0.213 nan 8.290 nan 0.000 0.475 103 N N 1.917 120.625 118.700 0.013 0.000 2.214 103 N HA 0.384 5.117 4.740 -0.011 0.000 0.214 103 N C 1.506 177.042 175.510 0.043 0.000 1.132 103 N CA 1.299 54.367 53.050 0.030 0.000 0.856 103 N CB 0.917 39.411 38.487 0.012 0.000 1.020 103 N HN 1.213 nan 8.380 nan 0.000 0.509 104 G N 1.940 110.770 108.800 0.050 0.000 2.582 104 G HA2 -0.356 3.598 3.960 -0.011 0.000 0.288 104 G HA3 -0.356 3.598 3.960 -0.011 0.000 0.288 104 G C 0.827 175.604 174.900 -0.205 0.000 1.247 104 G CA 0.334 45.464 45.100 0.051 0.000 0.972 104 G HN 0.273 nan 8.290 nan 0.000 0.557 105 M N 0.986 120.157 119.600 -0.715 0.000 2.686 105 M HA 0.027 4.501 4.480 -0.011 0.000 0.246 105 M C 2.029 178.176 176.300 -0.254 0.000 1.096 105 M CA 0.992 55.745 55.300 -0.911 0.000 1.076 105 M CB -0.441 30.633 32.600 -2.543 0.000 1.504 105 M HN 0.530 nan 8.290 nan 0.000 0.524 106 N N 0.892 119.602 118.700 0.016 0.000 2.520 106 N HA -0.058 4.675 4.740 -0.011 0.000 0.185 106 N C 1.682 177.267 175.510 0.124 0.000 1.068 106 N CA 0.831 54.045 53.050 0.274 0.000 0.911 106 N CB -0.074 38.551 38.487 0.230 0.000 0.961 106 N HN 0.332 nan 8.380 nan 0.000 0.446 107 A N 0.297 123.089 122.820 -0.047 0.000 2.019 107 A HA -0.122 4.191 4.320 -0.011 0.000 0.219 107 A C 0.269 177.687 177.584 -0.276 0.000 1.164 107 A CA 0.704 52.584 52.037 -0.262 0.000 0.644 107 A CB -0.175 18.456 19.000 -0.615 0.000 0.805 107 A HN 0.350 nan 8.150 nan 0.000 0.449 108 W N 0.491 121.786 121.300 -0.008 0.000 2.317 108 W HA 0.377 5.030 4.660 -0.011 0.000 0.327 108 W C 0.649 177.243 176.519 0.125 0.000 1.036 108 W CA -0.845 56.527 57.345 0.046 0.000 1.419 108 W CB 0.854 30.320 29.460 0.009 0.000 1.253 108 W HN 0.009 nan 8.180 nan 0.000 0.392 109 V N 3.650 123.700 119.914 0.227 0.000 2.380 109 V HA -0.354 3.759 4.120 -0.011 0.000 0.251 109 V C 2.330 178.520 176.094 0.161 0.000 1.063 109 V CA 2.657 65.057 62.300 0.166 0.000 1.055 109 V CB -0.995 30.886 31.823 0.097 0.000 0.657 109 V HN 0.674 nan 8.190 nan 0.000 0.455 110 A N -1.081 121.853 122.820 0.190 0.000 1.972 110 A HA -0.273 4.041 4.320 -0.011 0.000 0.219 110 A C 1.934 179.598 177.584 0.133 0.000 1.169 110 A CA 1.843 53.956 52.037 0.126 0.000 0.635 110 A CB -0.816 18.280 19.000 0.161 0.000 0.810 110 A HN 0.771 nan 8.150 nan 0.000 0.446 111 W N 0.646 121.984 121.300 0.064 0.000 2.379 111 W HA -0.154 4.499 4.660 -0.012 0.000 0.307 111 W C 2.363 178.884 176.519 0.004 0.000 1.200 111 W CA 1.871 59.216 57.345 -0.000 0.000 1.297 111 W CB -0.206 29.215 29.460 -0.065 0.000 1.140 111 W HN 0.294 nan 8.180 nan 0.000 0.507 112 R N 0.347 120.887 120.500 0.067 0.000 2.081 112 R HA -0.185 4.148 4.340 -0.011 0.000 0.235 112 R C 1.797 177.948 176.300 -0.247 0.000 1.131 112 R CA 2.015 58.010 56.100 -0.175 0.000 0.960 112 R CB -0.632 29.728 30.300 0.100 0.000 0.856 112 R HN 0.148 nan 8.270 nan 0.000 0.436 113 N N 0.039 118.655 118.700 -0.140 0.000 2.416 113 N HA -0.046 4.687 4.740 -0.011 0.000 0.177 113 N C 0.949 176.331 175.510 -0.213 0.000 1.036 113 N CA 0.958 53.918 53.050 -0.150 0.000 0.901 113 N CB 0.231 38.659 38.487 -0.099 0.000 0.976 113 N HN 0.342 nan 8.380 nan 0.000 0.444 114 R N -1.703 118.642 120.500 -0.259 0.000 2.517 114 R HA 0.326 4.659 4.340 -0.011 0.000 0.265 114 R C 1.002 177.192 176.300 -0.183 0.000 0.921 114 R CA 0.017 55.935 56.100 -0.303 0.000 1.054 114 R CB 0.479 30.416 30.300 -0.605 0.000 1.340 114 R HN 0.110 nan 8.270 nan 0.000 0.551 115 c N 0.597 119.015 118.600 -0.303 0.000 2.553 115 c HA 0.190 4.753 4.570 -0.011 0.000 0.447 115 c C 0.997 174.777 174.090 -0.517 0.000 1.351 115 c CA -0.469 55.683 56.329 -0.295 0.000 2.354 115 c CB 0.104 42.437 42.510 -0.296 0.000 2.905 115 c HN 0.269 nan 8.230 nan 0.000 0.554 116 K N 1.269 121.020 120.400 -1.081 0.000 2.504 116 K HA 0.261 4.575 4.320 -0.011 0.000 0.278 116 K C 1.202 177.577 176.600 -0.375 0.000 1.025 116 K CA 1.307 57.006 56.287 -0.981 0.000 1.093 116 K CB -0.238 31.544 32.500 -1.197 0.000 0.873 116 K HN 0.674 nan 8.250 nan 0.000 0.483 117 G N 2.443 111.137 108.800 -0.176 0.000 2.205 117 G HA2 -0.332 3.622 3.960 -0.011 0.000 0.261 117 G HA3 -0.332 3.622 3.960 -0.011 0.000 0.261 117 G C 0.285 175.165 174.900 -0.034 0.000 0.980 117 G CA 0.728 45.785 45.100 -0.073 0.000 0.632 117 G HN 0.856 nan 8.290 nan 0.000 0.533 118 T N -2.013 112.523 114.554 -0.030 0.000 2.810 118 T HA 0.509 4.852 4.350 -0.011 0.000 0.277 118 T C 0.146 174.890 174.700 0.073 0.000 0.973 118 T CA 0.384 62.501 62.100 0.028 0.000 0.949 118 T CB 1.675 70.582 68.868 0.066 0.000 1.075 118 T HN 0.102 nan 8.240 nan 0.000 0.537 119 D N 0.817 121.265 120.400 0.080 0.000 2.608 119 D HA 0.142 4.775 4.640 -0.011 0.000 0.224 119 D C 1.604 177.989 176.300 0.142 0.000 1.123 119 D CA -0.307 53.741 54.000 0.080 0.000 1.030 119 D CB -0.606 40.214 40.800 0.033 0.000 1.093 119 D HN 0.513 nan 8.370 nan 0.000 0.497 120 V N 0.901 120.947 119.914 0.220 0.000 2.828 120 V HA -0.248 3.866 4.120 -0.011 0.000 0.260 120 V C 2.071 178.364 176.094 0.332 0.000 1.101 120 V CA 1.516 64.049 62.300 0.387 0.000 1.123 120 V CB -0.887 31.127 31.823 0.318 0.000 0.704 120 V HN 0.338 nan 8.190 nan 0.000 0.493 121 Q N 1.600 121.509 119.800 0.183 0.000 2.234 121 Q HA -0.077 4.257 4.340 -0.011 0.000 0.206 121 Q C 2.137 178.190 176.000 0.089 0.000 0.980 121 Q CA 2.083 57.966 55.803 0.132 0.000 0.869 121 Q CB -0.752 28.035 28.738 0.082 0.000 0.912 121 Q HN 0.752 nan 8.270 nan 0.000 0.436 122 A N -0.753 122.075 122.820 0.014 0.000 2.024 122 A HA -0.161 4.153 4.320 -0.011 0.000 0.220 122 A C 1.502 178.973 177.584 -0.189 0.000 1.164 122 A CA 1.208 53.163 52.037 -0.136 0.000 0.643 122 A CB -1.061 17.778 19.000 -0.269 0.000 0.806 122 A HN 0.677 nan 8.150 nan 0.000 0.451 123 W N 0.038 121.372 121.300 0.057 0.000 2.595 123 W HA 0.080 4.732 4.660 -0.013 0.000 0.257 123 W C 1.604 178.152 176.519 0.048 0.000 1.267 123 W CA 0.887 58.270 57.345 0.063 0.000 1.300 123 W CB -0.115 29.391 29.460 0.077 0.000 1.120 123 W HN 0.510 nan 8.180 nan 0.000 0.618 124 I N -0.725 119.964 120.570 0.198 0.000 4.081 124 I HA 0.306 4.469 4.170 -0.011 0.000 0.333 124 I C 1.223 177.380 176.117 0.067 0.000 1.413 124 I CA -0.609 60.768 61.300 0.127 0.000 1.110 124 I CB -0.422 37.651 38.000 0.123 0.000 1.082 124 I HN -0.305 nan 8.210 nan 0.000 0.402 125 R N 2.601 123.124 120.500 0.039 0.000 2.537 125 R HA 0.249 4.583 4.340 -0.011 0.000 0.280 125 R C 0.727 177.032 176.300 0.009 0.000 1.058 125 R CA 1.148 57.255 56.100 0.012 0.000 1.057 125 R CB 0.282 30.572 30.300 -0.018 0.000 0.973 125 R HN 0.507 nan 8.270 nan 0.000 0.438 126 G N 2.047 110.852 108.800 0.009 0.000 2.225 126 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.254 126 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.254 126 G C -0.002 174.906 174.900 0.013 0.000 0.988 126 G CA 0.270 45.374 45.100 0.008 0.000 0.625 126 G HN 0.766 nan 8.290 nan 0.000 0.527 127 c N 2.279 120.891 118.600 0.020 0.000 2.514 127 c HA 0.602 5.166 4.570 -0.011 0.000 0.392 127 c C 1.130 175.230 174.090 0.017 0.000 1.294 127 c CA -0.626 55.715 56.329 0.020 0.000 1.957 127 c CB 0.199 42.725 42.510 0.027 0.000 2.541 127 c HN 0.658 nan 8.230 nan 0.000 0.569 128 R N 3.468 123.975 120.500 0.012 0.000 2.210 128 R HA 0.687 5.021 4.340 -0.011 0.000 0.338 128 R C -1.071 175.234 176.300 0.009 0.000 1.062 128 R CA -0.157 55.949 56.100 0.010 0.000 0.902 128 R CB 0.170 30.474 30.300 0.006 0.000 1.050 128 R HN 0.661 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.229 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502