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 1lma_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 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 2 V N 3.937 123.859 119.914 0.014 0.000 2.348 2 V HA 0.393 4.514 4.120 0.001 0.000 0.270 2 V C -0.415 175.706 176.094 0.044 0.000 1.037 2 V CA -0.411 61.943 62.300 0.089 0.000 0.872 2 V CB -0.199 31.674 31.823 0.084 0.000 1.002 2 V HN 0.585 nan 8.190 nan 0.000 0.464 3 F N 2.681 122.652 119.950 0.035 0.000 2.410 3 F HA 0.558 5.086 4.527 0.001 0.000 0.334 3 F C 1.309 177.021 175.800 -0.146 0.000 1.134 3 F CA 0.521 58.479 58.000 -0.071 0.000 1.227 3 F CB 0.836 39.739 39.000 -0.160 0.000 1.194 3 F HN 0.544 nan 8.300 nan 0.000 0.571 4 G N 1.752 110.576 108.800 0.039 0.000 2.507 4 G HA2 0.222 4.183 3.960 0.001 0.000 0.271 4 G HA3 0.222 4.183 3.960 0.001 0.000 0.271 4 G C 0.705 175.446 174.900 -0.264 0.000 1.189 4 G CA -0.573 44.494 45.100 -0.056 0.000 0.859 4 G HN 0.759 nan 8.290 nan 0.000 0.542 5 R N 0.071 120.428 120.500 -0.238 0.000 2.062 5 R HA -0.087 4.254 4.340 0.001 0.000 0.231 5 R C 2.357 178.567 176.300 -0.149 0.000 1.136 5 R CA 1.826 57.741 56.100 -0.309 0.000 0.948 5 R CB -0.542 29.812 30.300 0.089 0.000 0.845 5 R HN 0.559 nan 8.270 nan 0.000 0.430 6 c N 0.689 119.263 118.600 -0.043 0.000 2.440 6 c HA -0.022 4.549 4.570 0.001 0.000 0.278 6 c C 2.535 176.620 174.090 -0.008 0.000 1.295 6 c CA 0.549 56.874 56.329 -0.006 0.000 1.738 6 c CB -0.732 41.785 42.510 0.012 0.000 1.987 6 c HN 0.622 nan 8.230 nan 0.000 0.492 7 E N 0.607 120.808 120.200 0.002 0.000 2.058 7 E HA -0.252 4.098 4.350 0.001 0.000 0.194 7 E C 2.051 178.723 176.600 0.120 0.000 0.997 7 E CA 1.307 57.756 56.400 0.082 0.000 0.801 7 E CB -0.206 29.560 29.700 0.109 0.000 0.746 7 E HN 0.532 nan 8.360 nan 0.000 0.450 8 L N 0.726 121.946 121.223 -0.003 0.000 2.093 8 L HA -0.033 4.307 4.340 0.001 0.000 0.208 8 L C 2.247 178.998 176.870 -0.198 0.000 1.085 8 L CA 2.017 56.680 54.840 -0.294 0.000 0.755 8 L CB -0.636 41.067 42.059 -0.594 0.000 0.904 8 L HN 0.136 nan 8.230 nan 0.000 0.435 9 A N -0.109 122.642 122.820 -0.115 0.000 1.892 9 A HA -0.200 4.121 4.320 0.001 0.000 0.218 9 A C 2.488 180.055 177.584 -0.028 0.000 1.188 9 A CA 2.201 54.215 52.037 -0.038 0.000 0.631 9 A CB -1.330 17.683 19.000 0.022 0.000 0.822 9 A HN 0.593 nan 8.150 nan 0.000 0.447 10 A N -0.232 122.580 122.820 -0.013 0.000 1.883 10 A HA 0.108 4.429 4.320 0.001 0.000 0.217 10 A C 2.555 180.134 177.584 -0.008 0.000 1.186 10 A CA 2.427 54.463 52.037 -0.002 0.000 0.624 10 A CB -1.181 17.827 19.000 0.013 0.000 0.822 10 A HN 1.196 nan 8.150 nan 0.000 0.444 11 A N -0.527 122.292 122.820 -0.003 0.000 1.908 11 A HA -0.196 4.125 4.320 0.001 0.000 0.218 11 A C 2.285 179.881 177.584 0.021 0.000 1.181 11 A CA 2.050 54.102 52.037 0.025 0.000 0.627 11 A CB -0.591 18.409 19.000 -0.000 0.000 0.818 11 A HN 0.565 nan 8.150 nan 0.000 0.445 12 M N -0.956 118.594 119.600 -0.083 0.000 2.132 12 M HA -0.139 4.341 4.480 0.001 0.000 0.263 12 M C 2.284 178.522 176.300 -0.103 0.000 1.065 12 M CA 2.046 57.263 55.300 -0.138 0.000 1.122 12 M CB -0.317 32.160 32.600 -0.205 0.000 1.365 12 M HN 0.508 nan 8.290 nan 0.000 0.411 13 K N 0.602 120.966 120.400 -0.059 0.000 2.057 13 K HA -0.136 4.185 4.320 0.001 0.000 0.207 13 K C 2.050 178.614 176.600 -0.060 0.000 1.049 13 K CA 1.270 57.531 56.287 -0.042 0.000 0.931 13 K CB 0.000 32.494 32.500 -0.010 0.000 0.714 13 K HN 0.218 nan 8.250 nan 0.000 0.440 14 R N -0.451 120.005 120.500 -0.072 0.000 2.091 14 R HA -0.149 4.191 4.340 0.001 0.000 0.238 14 R C 1.771 177.927 176.300 -0.241 0.000 1.136 14 R CA 1.886 57.900 56.100 -0.144 0.000 0.959 14 R CB -0.369 29.832 30.300 -0.166 0.000 0.856 14 R HN 0.436 nan 8.270 nan 0.000 0.437 15 H N -1.216 117.775 119.070 -0.130 0.000 2.547 15 H HA 0.130 4.687 4.556 0.001 0.000 0.266 15 H C 0.787 175.996 175.328 -0.198 0.000 0.988 15 H CA 0.594 56.540 56.048 -0.170 0.000 1.147 15 H CB 0.426 30.053 29.762 -0.224 0.000 1.365 15 H HN 0.471 nan 8.280 nan 0.000 0.589 16 G N 0.844 109.591 108.800 -0.088 0.000 2.272 16 G HA2 -0.276 3.685 3.960 0.001 0.000 0.280 16 G HA3 -0.276 3.685 3.960 0.001 0.000 0.280 16 G C 0.760 175.593 174.900 -0.111 0.000 1.067 16 G CA 0.363 45.419 45.100 -0.072 0.000 0.902 16 G HN 0.449 nan 8.290 nan 0.000 0.500 17 L N -0.681 120.409 121.223 -0.222 0.000 2.492 17 L HA 0.134 4.475 4.340 0.001 0.000 0.223 17 L C 1.323 178.200 176.870 0.011 0.000 1.132 17 L CA 0.175 54.782 54.840 -0.388 0.000 0.850 17 L CB 0.020 41.490 42.059 -0.981 0.000 0.966 17 L HN 0.274 nan 8.230 nan 0.000 0.454 18 D N 1.413 121.857 120.400 0.074 0.000 2.363 18 D HA -0.014 4.627 4.640 0.001 0.000 0.263 18 D C 0.457 176.882 176.300 0.208 0.000 1.258 18 D CA 0.483 54.587 54.000 0.174 0.000 0.907 18 D CB -0.140 40.728 40.800 0.113 0.000 1.107 18 D HN 0.212 nan 8.370 nan 0.000 0.495 19 N N 1.650 120.521 118.700 0.285 0.000 2.878 19 N HA -0.319 4.421 4.740 0.001 0.000 0.247 19 N C -0.658 175.009 175.510 0.261 0.000 1.021 19 N CA 0.145 53.333 53.050 0.230 0.000 0.873 19 N CB -1.646 36.917 38.487 0.127 0.000 1.128 19 N HN 0.487 nan 8.380 nan 0.000 0.571 20 Y N 2.638 123.092 120.300 0.257 0.000 2.677 20 Y HA 0.017 4.568 4.550 0.001 0.000 0.335 20 Y C 1.029 177.135 175.900 0.344 0.000 1.162 20 Y CA 0.282 58.519 58.100 0.229 0.000 1.483 20 Y CB 0.329 38.866 38.460 0.129 0.000 1.209 20 Y HN 0.028 nan 8.280 nan 0.000 0.528 21 R N 4.151 124.449 120.500 -0.337 0.000 3.641 21 R HA -0.203 4.137 4.340 0.001 0.000 0.286 21 R C 0.896 177.144 176.300 -0.088 0.000 1.153 21 R CA 0.992 56.964 56.100 -0.214 0.000 0.775 21 R CB -2.156 28.026 30.300 -0.197 0.000 1.215 21 R HN 1.494 nan 8.270 nan 0.000 0.474 22 G N -1.067 107.685 108.800 -0.080 0.000 2.147 22 G HA2 -0.351 3.609 3.960 0.001 0.000 0.244 22 G HA3 -0.351 3.609 3.960 0.001 0.000 0.244 22 G C -0.416 174.303 174.900 -0.301 0.000 1.005 22 G CA 0.448 45.434 45.100 -0.190 0.000 0.713 22 G HN 0.380 nan 8.290 nan 0.000 0.515 23 Y N 1.661 122.017 120.300 0.092 0.000 2.356 23 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 23 Y C 1.051 177.062 175.900 0.186 0.000 0.958 23 Y CA -0.461 57.660 58.100 0.035 0.000 1.196 23 Y CB 1.338 39.661 38.460 -0.228 0.000 1.137 23 Y HN 0.405 nan 8.280 nan 0.000 0.485 24 S N 2.190 118.035 115.700 0.241 0.000 2.580 24 S HA -0.019 4.452 4.470 0.001 0.000 0.266 24 S C 1.227 176.025 174.600 0.330 0.000 1.354 24 S CA -0.681 57.666 58.200 0.245 0.000 1.008 24 S CB 0.733 64.037 63.200 0.175 0.000 0.898 24 S HN 0.763 nan 8.310 nan 0.000 0.555 25 L N 2.758 124.172 121.223 0.317 0.000 2.021 25 L HA 0.021 4.361 4.340 0.001 0.000 0.215 25 L C 2.480 179.551 176.870 0.335 0.000 1.074 25 L CA 2.598 57.651 54.840 0.355 0.000 0.760 25 L CB -1.655 40.529 42.059 0.208 0.000 0.889 25 L HN 1.005 nan 8.230 nan 0.000 0.433 26 G N -0.712 108.249 108.800 0.268 0.000 2.475 26 G HA2 -0.352 3.608 3.960 0.001 0.000 0.220 26 G HA3 -0.352 3.608 3.960 0.001 0.000 0.220 26 G C 1.493 176.507 174.900 0.190 0.000 1.125 26 G CA 0.995 46.267 45.100 0.287 0.000 0.755 26 G HN 0.545 nan 8.290 nan 0.000 0.565 27 N N 0.196 118.973 118.700 0.129 0.000 2.120 27 N HA -0.116 4.624 4.740 0.001 0.000 0.188 27 N C 2.002 177.388 175.510 -0.206 0.000 1.024 27 N CA 1.389 54.445 53.050 0.011 0.000 0.852 27 N CB -0.278 38.123 38.487 -0.143 0.000 1.003 27 N HN 0.624 nan 8.380 nan 0.000 0.424 28 W N 1.069 122.303 121.300 -0.110 0.000 2.418 28 W HA 0.005 4.666 4.660 0.002 0.000 0.292 28 W C 2.313 178.700 176.519 -0.219 0.000 1.213 28 W CA -0.067 57.127 57.345 -0.251 0.000 1.283 28 W CB -0.806 28.511 29.460 -0.239 0.000 1.119 28 W HN -0.204 nan 8.180 nan 0.000 0.542 29 V N -0.337 119.626 119.914 0.083 0.000 2.427 29 V HA -0.301 3.820 4.120 0.001 0.000 0.248 29 V C 2.175 178.113 176.094 -0.259 0.000 1.051 29 V CA 1.660 63.983 62.300 0.039 0.000 1.048 29 V CB -1.106 30.810 31.823 0.154 0.000 0.666 29 V HN 0.431 nan 8.190 nan 0.000 0.456 30 c N 0.461 118.719 118.600 -0.570 0.000 2.453 30 c HA -0.060 4.511 4.570 0.001 0.000 0.277 30 c C 3.108 176.972 174.090 -0.376 0.000 1.262 30 c CA 0.875 56.612 56.329 -0.987 0.000 1.718 30 c CB -1.132 40.932 42.510 -0.743 0.000 2.031 30 c HN 0.575 nan 8.230 nan 0.000 0.480 31 A N 0.403 123.108 122.820 -0.191 0.000 1.902 31 A HA 0.069 4.389 4.320 0.001 0.000 0.217 31 A C 2.466 179.933 177.584 -0.195 0.000 1.181 31 A CA 2.335 54.286 52.037 -0.144 0.000 0.623 31 A CB -1.183 17.603 19.000 -0.357 0.000 0.818 31 A HN 0.836 nan 8.150 nan 0.000 0.443 32 A N -0.152 122.545 122.820 -0.204 0.000 1.902 32 A HA -0.143 4.177 4.320 0.001 0.000 0.217 32 A C 2.061 179.435 177.584 -0.350 0.000 1.181 32 A CA 2.388 54.336 52.037 -0.148 0.000 0.623 32 A CB -0.440 18.593 19.000 0.055 0.000 0.818 32 A HN 0.456 nan 8.150 nan 0.000 0.443 33 K N -0.438 119.556 120.400 -0.676 0.000 2.020 33 K HA -0.149 4.172 4.320 0.001 0.000 0.212 33 K C 1.333 177.362 176.600 -0.951 0.000 1.050 33 K CA 2.053 57.551 56.287 -1.316 0.000 0.929 33 K CB -0.711 30.911 32.500 -1.462 0.000 0.714 33 K HN 0.387 nan 8.250 nan 0.000 0.443 34 F N 0.800 120.533 119.950 -0.362 0.000 2.416 34 F HA 0.104 4.632 4.527 0.002 0.000 0.296 34 F C 2.223 177.943 175.800 -0.133 0.000 1.099 34 F CA 0.652 58.531 58.000 -0.201 0.000 1.427 34 F CB -0.023 38.883 39.000 -0.157 0.000 1.079 34 F HN 0.073 nan 8.300 nan 0.000 0.536 35 E N -0.196 120.001 120.200 -0.005 0.000 2.033 35 E HA -0.069 4.282 4.350 0.001 0.000 0.189 35 E C 2.069 178.664 176.600 -0.009 0.000 0.979 35 E CA 1.697 58.115 56.400 0.029 0.000 0.802 35 E CB -0.363 29.364 29.700 0.047 0.000 0.763 35 E HN 0.355 nan 8.360 nan 0.000 0.449 36 S N -0.723 114.934 115.700 -0.071 0.000 2.733 36 S HA 0.125 4.596 4.470 0.001 0.000 0.247 36 S C 0.474 175.023 174.600 -0.086 0.000 1.043 36 S CA 0.177 58.352 58.200 -0.041 0.000 1.066 36 S CB 0.354 63.563 63.200 0.014 0.000 1.045 36 S HN 0.085 nan 8.310 nan 0.000 0.586 37 N N 1.004 119.555 118.700 -0.250 0.000 2.776 37 N HA -0.209 4.531 4.740 0.001 0.000 0.249 37 N C -0.529 174.886 175.510 -0.159 0.000 1.111 37 N CA 0.875 53.725 53.050 -0.332 0.000 0.711 37 N CB -2.404 35.992 38.487 -0.152 0.000 1.065 37 N HN 0.548 nan 8.380 nan 0.000 0.556 38 F N -3.268 116.661 119.950 -0.034 0.000 3.057 38 F HA -0.265 4.263 4.527 0.001 0.000 0.287 38 F C 0.773 176.632 175.800 0.098 0.000 0.834 38 F CA 0.678 58.693 58.000 0.024 0.000 1.147 38 F CB -2.148 36.889 39.000 0.061 0.000 1.245 38 F HN 0.387 nan 8.300 nan 0.000 0.509 39 N N 0.941 119.761 118.700 0.201 0.000 2.439 39 N HA 0.259 5.000 4.740 0.001 0.000 0.249 39 N C 1.199 176.804 175.510 0.159 0.000 1.003 39 N CA 0.548 53.696 53.050 0.163 0.000 0.942 39 N CB 1.212 39.758 38.487 0.098 0.000 1.115 39 N HN 0.218 nan 8.380 nan 0.000 0.505 40 T N 0.948 115.618 114.554 0.194 0.000 2.881 40 T HA -0.142 4.209 4.350 0.001 0.000 0.270 40 T C 1.006 175.784 174.700 0.129 0.000 1.068 40 T CA 1.255 63.459 62.100 0.173 0.000 1.131 40 T CB -0.081 68.914 68.868 0.212 0.000 0.871 40 T HN 0.590 nan 8.240 nan 0.000 0.479 41 Q N 0.749 120.616 119.800 0.112 0.000 2.280 41 Q HA 0.498 4.838 4.340 0.001 0.000 0.201 41 Q C 0.619 176.676 176.000 0.096 0.000 0.890 41 Q CA -0.367 55.497 55.803 0.103 0.000 0.947 41 Q CB 0.263 29.050 28.738 0.082 0.000 1.081 41 Q HN 0.691 nan 8.270 nan 0.000 0.502 42 A N 1.715 124.587 122.820 0.086 0.000 2.546 42 A HA 0.222 4.543 4.320 0.001 0.000 0.243 42 A C 0.389 177.999 177.584 0.045 0.000 1.063 42 A CA 0.403 52.474 52.037 0.057 0.000 0.757 42 A CB 0.042 19.069 19.000 0.046 0.000 0.991 42 A HN 0.223 nan 8.150 nan 0.000 0.503 43 T N 0.170 114.725 114.554 0.002 0.000 2.916 43 T HA 0.601 4.951 4.350 0.001 0.000 0.298 43 T C -0.917 173.722 174.700 -0.102 0.000 1.031 43 T CA -0.834 61.215 62.100 -0.086 0.000 0.993 43 T CB 1.387 70.220 68.868 -0.059 0.000 1.045 43 T HN 0.698 nan 8.240 nan 0.000 0.454 44 N N 1.031 119.634 118.700 -0.163 0.000 2.410 44 N HA 0.523 5.264 4.740 0.001 0.000 0.287 44 N C -1.112 174.314 175.510 -0.141 0.000 1.044 44 N CA -0.711 52.273 53.050 -0.110 0.000 0.881 44 N CB 1.722 40.170 38.487 -0.065 0.000 1.405 44 N HN 0.619 nan 8.380 nan 0.000 0.490 45 R N 2.977 123.422 120.500 -0.093 0.000 2.229 45 R HA 0.440 4.780 4.340 0.001 0.000 0.328 45 R C -0.640 175.632 176.300 -0.046 0.000 1.009 45 R CA -0.432 55.622 56.100 -0.076 0.000 0.864 45 R CB -0.194 30.077 30.300 -0.049 0.000 1.085 45 R HN 0.610 nan 8.270 nan 0.000 0.453 46 N N 1.709 120.384 118.700 -0.042 0.000 2.379 46 N HA 0.086 4.826 4.740 0.001 0.000 0.260 46 N C 0.244 175.746 175.510 -0.014 0.000 1.254 46 N CA -0.195 52.840 53.050 -0.025 0.000 0.958 46 N CB 0.832 39.305 38.487 -0.024 0.000 1.208 46 N HN 0.522 nan 8.380 nan 0.000 0.532 47 T N -0.202 114.345 114.554 -0.012 0.000 3.055 47 T HA -0.095 4.256 4.350 0.001 0.000 0.265 47 T C 0.710 175.408 174.700 -0.003 0.000 1.111 47 T CA 0.845 62.941 62.100 -0.007 0.000 1.118 47 T CB -0.210 68.653 68.868 -0.008 0.000 0.909 47 T HN 0.577 nan 8.240 nan 0.000 0.501 48 D N 0.003 120.402 120.400 -0.003 0.000 2.358 48 D HA 0.226 4.866 4.640 0.001 0.000 0.224 48 D C 1.412 177.719 176.300 0.012 0.000 1.123 48 D CA 0.495 54.497 54.000 0.003 0.000 0.833 48 D CB -0.410 40.389 40.800 -0.001 0.000 0.946 48 D HN 0.371 nan 8.370 nan 0.000 0.505 49 G N 0.406 109.214 108.800 0.013 0.000 2.225 49 G HA2 -0.300 3.660 3.960 0.001 0.000 0.254 49 G HA3 -0.300 3.660 3.960 0.001 0.000 0.254 49 G C 0.402 175.323 174.900 0.034 0.000 0.988 49 G CA 0.480 45.594 45.100 0.023 0.000 0.625 49 G HN 0.859 nan 8.290 nan 0.000 0.527 50 S N -0.306 115.411 115.700 0.028 0.000 2.646 50 S HA 0.802 5.273 4.470 0.001 0.000 0.276 50 S C -0.102 174.499 174.600 0.002 0.000 1.222 50 S CA 0.763 58.987 58.200 0.040 0.000 1.014 50 S CB 2.320 65.545 63.200 0.041 0.000 0.991 50 S HN 0.728 nan 8.310 nan 0.000 0.533 51 T N 1.949 116.502 114.554 -0.002 0.000 2.909 51 T HA 0.467 4.818 4.350 0.001 0.000 0.299 51 T C -1.800 172.753 174.700 -0.243 0.000 1.073 51 T CA -0.813 61.170 62.100 -0.196 0.000 0.999 51 T CB 1.444 70.091 68.868 -0.367 0.000 1.098 51 T HN 0.691 nan 8.240 nan 0.000 0.477 52 D N 1.980 122.192 120.400 -0.313 0.000 2.303 52 D HA 0.393 5.034 4.640 0.001 0.000 0.236 52 D C -0.979 175.149 176.300 -0.286 0.000 1.068 52 D CA -0.131 53.778 54.000 -0.152 0.000 0.830 52 D CB 1.323 42.098 40.800 -0.041 0.000 1.109 52 D HN 0.433 nan 8.370 nan 0.000 0.496 53 Y N 0.362 120.712 120.300 0.083 0.000 2.446 53 Y HA 0.513 5.064 4.550 0.001 0.000 0.345 53 Y C 1.186 177.135 175.900 0.080 0.000 0.984 53 Y CA -0.455 57.691 58.100 0.076 0.000 1.058 53 Y CB 2.233 40.736 38.460 0.072 0.000 1.220 53 Y HN 0.653 nan 8.280 nan 0.000 0.455 54 G N 1.675 110.615 108.800 0.234 0.000 2.693 54 G HA2 -0.306 3.655 3.960 0.001 0.000 0.226 54 G HA3 -0.306 3.655 3.960 0.001 0.000 0.226 54 G C 0.539 175.508 174.900 0.114 0.000 1.354 54 G CA -0.030 45.165 45.100 0.158 0.000 0.873 54 G HN 0.858 nan 8.290 nan 0.000 0.562 55 I N -0.137 120.485 120.570 0.087 0.000 2.567 55 I HA 0.046 4.217 4.170 0.001 0.000 0.257 55 I C 1.972 178.107 176.117 0.030 0.000 1.184 55 I CA 1.324 62.657 61.300 0.056 0.000 1.451 55 I CB -0.140 37.875 38.000 0.024 0.000 1.089 55 I HN 0.370 nan 8.210 nan 0.000 0.441 56 L N 0.030 121.294 121.223 0.067 0.000 2.906 56 L HA 0.183 4.524 4.340 0.001 0.000 0.255 56 L C 0.138 177.191 176.870 0.305 0.000 1.166 56 L CA -0.125 54.779 54.840 0.106 0.000 0.977 56 L CB 0.242 42.343 42.059 0.071 0.000 1.313 56 L HN 0.173 nan 8.230 nan 0.000 0.549 57 Q N 1.323 121.247 119.800 0.207 0.000 2.423 57 Q HA -0.199 4.142 4.340 0.001 0.000 0.332 57 Q C -0.024 176.097 176.000 0.203 0.000 1.355 57 Q CA 1.000 56.916 55.803 0.188 0.000 0.947 57 Q CB -1.682 27.148 28.738 0.153 0.000 1.189 57 Q HN 0.524 nan 8.270 nan 0.000 0.418 58 I N 0.939 121.644 120.570 0.226 0.000 2.556 58 I HA 0.025 4.196 4.170 0.001 0.000 0.284 58 I C 1.324 177.585 176.117 0.240 0.000 1.114 58 I CA 0.095 61.502 61.300 0.178 0.000 1.418 58 I CB 0.412 38.518 38.000 0.177 0.000 1.394 58 I HN 0.163 nan 8.210 nan 0.000 0.552 59 N N 3.868 122.712 118.700 0.240 0.000 2.514 59 N HA 0.017 4.757 4.740 0.001 0.000 0.277 59 N C 0.952 176.667 175.510 0.342 0.000 1.126 59 N CA -0.131 53.070 53.050 0.250 0.000 0.978 59 N CB 1.271 39.850 38.487 0.153 0.000 1.106 59 N HN 0.710 nan 8.380 nan 0.000 0.461 60 S N 3.410 119.288 115.700 0.296 0.000 2.522 60 S HA -0.046 4.424 4.470 0.001 0.000 0.227 60 S C 1.726 176.433 174.600 0.178 0.000 0.986 60 S CA 0.165 58.529 58.200 0.274 0.000 0.929 60 S CB 0.062 63.475 63.200 0.355 0.000 0.769 60 S HN 0.635 nan 8.310 nan 0.000 0.529 61 R N -0.269 120.326 120.500 0.160 0.000 2.070 61 R HA -0.060 4.280 4.340 0.001 0.000 0.233 61 R C 1.256 177.684 176.300 0.214 0.000 1.137 61 R CA 1.906 58.099 56.100 0.156 0.000 0.945 61 R CB -0.134 30.236 30.300 0.117 0.000 0.845 61 R HN 0.564 nan 8.270 nan 0.000 0.430 62 W N -1.940 119.175 121.300 -0.308 0.000 2.871 62 W HA 0.196 4.856 4.660 0.000 0.000 0.267 62 W C 1.257 177.270 176.519 -0.844 0.000 1.180 62 W CA -0.553 56.373 57.345 -0.697 0.000 1.463 62 W CB -0.516 28.288 29.460 -1.093 0.000 0.966 62 W HN 0.131 nan 8.180 nan 0.000 0.605 63 W N -0.289 121.137 121.300 0.210 0.000 2.683 63 W HA 0.203 4.863 4.660 0.000 0.000 0.267 63 W C 0.899 177.464 176.519 0.076 0.000 1.243 63 W CA 0.561 57.979 57.345 0.122 0.000 1.380 63 W CB -0.453 29.066 29.460 0.099 0.000 1.063 63 W HN -0.315 nan 8.180 nan 0.000 0.599 64 c N -0.456 118.285 118.600 0.236 0.000 3.080 64 c HA 0.676 5.247 4.570 0.001 0.000 0.307 64 c C -0.587 173.541 174.090 0.064 0.000 1.311 64 c CA -1.359 55.044 56.329 0.124 0.000 1.533 64 c CB 1.006 43.576 42.510 0.100 0.000 1.970 64 c HN 0.183 nan 8.230 nan 0.000 0.467 65 N N 0.855 119.562 118.700 0.012 0.000 2.437 65 N HA 0.450 5.191 4.740 0.001 0.000 0.259 65 N C 0.078 175.569 175.510 -0.031 0.000 0.983 65 N CA -0.072 52.977 53.050 -0.002 0.000 0.937 65 N CB 1.014 39.495 38.487 -0.010 0.000 1.122 65 N HN 0.851 nan 8.380 nan 0.000 0.499 66 D N 2.259 122.659 120.400 -0.000 0.000 2.469 66 D HA 0.191 4.831 4.640 0.001 0.000 0.213 66 D C 1.096 177.409 176.300 0.022 0.000 1.135 66 D CA 0.267 54.261 54.000 -0.012 0.000 0.834 66 D CB -0.318 40.510 40.800 0.046 0.000 1.009 66 D HN 0.686 nan 8.370 nan 0.000 0.507 67 G N 1.924 110.737 108.800 0.021 0.000 2.184 67 G HA2 -0.371 3.589 3.960 0.001 0.000 0.264 67 G HA3 -0.371 3.589 3.960 0.001 0.000 0.264 67 G C 0.893 175.811 174.900 0.030 0.000 0.975 67 G CA 0.493 45.605 45.100 0.020 0.000 0.642 67 G HN 0.596 nan 8.290 nan 0.000 0.536 68 R N -0.645 119.883 120.500 0.047 0.000 2.566 68 R HA 0.319 4.659 4.340 0.001 0.000 0.388 68 R C -0.341 175.990 176.300 0.051 0.000 0.989 68 R CA 0.196 56.324 56.100 0.047 0.000 1.164 68 R CB 0.184 30.516 30.300 0.053 0.000 1.459 68 R HN 0.243 nan 8.270 nan 0.000 0.553 69 T N 2.980 117.568 114.554 0.056 0.000 2.771 69 T HA 0.408 4.759 4.350 0.001 0.000 0.281 69 T C -2.590 172.135 174.700 0.042 0.000 0.982 69 T CA -1.793 60.341 62.100 0.058 0.000 0.978 69 T CB 2.090 71.008 68.868 0.083 0.000 0.930 69 T HN -0.052 nan 8.240 nan 0.000 0.447 70 P HA 0.307 nan 4.420 nan 0.000 0.272 70 P C 0.999 178.323 177.300 0.040 0.000 1.223 70 P CA 0.220 63.338 63.100 0.030 0.000 0.784 70 P CB 0.211 31.927 31.700 0.027 0.000 0.923 71 G N 1.272 110.087 108.800 0.025 0.000 2.283 71 G HA2 -0.259 3.702 3.960 0.001 0.000 0.280 71 G HA3 -0.259 3.702 3.960 0.001 0.000 0.280 71 G C 0.171 175.074 174.900 0.005 0.000 1.029 71 G CA 0.114 45.227 45.100 0.022 0.000 0.840 71 G HN 0.574 nan 8.290 nan 0.000 0.505 72 S N -0.931 114.765 115.700 -0.007 0.000 2.546 72 S HA 0.274 4.744 4.470 0.001 0.000 0.290 72 S C 1.483 176.009 174.600 -0.122 0.000 1.290 72 S CA 0.206 58.389 58.200 -0.029 0.000 1.069 72 S CB 1.137 64.327 63.200 -0.016 0.000 0.846 72 S HN 0.575 nan 8.310 nan 0.000 0.495 73 R N 1.754 122.130 120.500 -0.207 0.000 2.344 73 R HA 0.163 4.503 4.340 0.001 0.000 0.209 73 R C 0.277 176.434 176.300 -0.239 0.000 0.886 73 R CA -0.137 55.764 56.100 -0.331 0.000 1.040 73 R CB -0.069 29.830 30.300 -0.668 0.000 1.114 73 R HN 0.678 nan 8.270 nan 0.000 0.547 74 N N 1.317 119.921 118.700 -0.160 0.000 2.707 74 N HA -0.179 4.562 4.740 0.001 0.000 0.253 74 N C 0.304 175.773 175.510 -0.068 0.000 0.998 74 N CA 0.153 53.159 53.050 -0.073 0.000 0.751 74 N CB -0.640 37.821 38.487 -0.044 0.000 0.920 74 N HN 0.089 nan 8.380 nan 0.000 0.539 75 L N -1.059 120.079 121.223 -0.140 0.000 2.261 75 L HA -0.110 4.231 4.340 0.001 0.000 0.216 75 L C 2.170 179.133 176.870 0.155 0.000 1.114 75 L CA 1.076 55.883 54.840 -0.055 0.000 0.777 75 L CB -1.050 40.833 42.059 -0.293 0.000 0.910 75 L HN 0.622 nan 8.230 nan 0.000 0.440 76 c N -1.274 117.464 118.600 0.230 0.000 2.696 76 c HA 0.197 4.768 4.570 0.001 0.000 0.264 76 c C 1.298 175.450 174.090 0.103 0.000 1.288 76 c CA -0.434 56.020 56.329 0.207 0.000 1.717 76 c CB -1.491 41.163 42.510 0.240 0.000 1.893 76 c HN 0.760 nan 8.230 nan 0.000 0.577 77 N N 0.386 119.128 118.700 0.070 0.000 2.671 77 N HA -0.221 4.519 4.740 0.001 0.000 0.261 77 N C -1.001 174.526 175.510 0.028 0.000 1.053 77 N CA 0.603 53.673 53.050 0.032 0.000 0.732 77 N CB -1.076 37.425 38.487 0.023 0.000 0.887 77 N HN 0.622 nan 8.380 nan 0.000 0.546 78 I N 0.278 120.865 120.570 0.029 0.000 2.841 78 I HA 0.588 4.758 4.170 0.001 0.000 0.298 78 I C -2.450 173.664 176.117 -0.004 0.000 1.304 78 I CA -1.958 59.350 61.300 0.014 0.000 1.019 78 I CB 2.128 40.145 38.000 0.028 0.000 1.282 78 I HN -0.050 nan 8.210 nan 0.000 0.432 79 P HA 0.157 nan 4.420 nan 0.000 0.275 79 P C 0.439 177.673 177.300 -0.109 0.000 1.228 79 P CA -0.086 62.978 63.100 -0.059 0.000 0.786 79 P CB 0.945 32.613 31.700 -0.054 0.000 0.927 80 c N 1.357 119.832 118.600 -0.208 0.000 2.419 80 c HA -0.118 4.453 4.570 0.001 0.000 0.281 80 c C 2.907 176.756 174.090 -0.402 0.000 1.336 80 c CA 1.686 57.761 56.329 -0.423 0.000 1.770 80 c CB -1.894 40.036 42.510 -0.967 0.000 1.929 80 c HN 0.720 nan 8.230 nan 0.000 0.509 81 S N 1.852 117.393 115.700 -0.266 0.000 2.419 81 S HA -0.095 4.375 4.470 0.001 0.000 0.233 81 S C 1.907 176.463 174.600 -0.072 0.000 1.016 81 S CA 1.293 59.407 58.200 -0.144 0.000 0.974 81 S CB -0.453 62.696 63.200 -0.084 0.000 0.786 81 S HN 0.634 nan 8.310 nan 0.000 0.492 82 A N 1.812 124.592 122.820 -0.066 0.000 2.019 82 A HA 0.194 4.514 4.320 0.001 0.000 0.219 82 A C 2.120 179.696 177.584 -0.013 0.000 1.164 82 A CA 1.130 53.150 52.037 -0.029 0.000 0.644 82 A CB -0.737 18.249 19.000 -0.023 0.000 0.805 82 A HN 0.597 nan 8.150 nan 0.000 0.449 83 L N -0.846 120.365 121.223 -0.020 0.000 2.610 83 L HA 0.108 4.449 4.340 0.001 0.000 0.232 83 L C 1.067 177.977 176.870 0.067 0.000 1.149 83 L CA 0.171 55.029 54.840 0.030 0.000 0.872 83 L CB -0.129 41.967 42.059 0.060 0.000 0.992 83 L HN 0.331 nan 8.230 nan 0.000 0.447 84 L N -0.854 120.400 121.223 0.051 0.000 2.857 84 L HA 0.162 4.503 4.340 0.001 0.000 0.249 84 L C 1.078 177.988 176.870 0.066 0.000 1.172 84 L CA -0.267 54.622 54.840 0.082 0.000 0.980 84 L CB 0.210 42.323 42.059 0.089 0.000 1.299 84 L HN 0.194 nan 8.230 nan 0.000 0.535 85 S N -2.010 113.721 115.700 0.052 0.000 2.603 85 S HA 0.172 4.642 4.470 0.001 0.000 0.268 85 S C 1.208 175.858 174.600 0.084 0.000 1.317 85 S CA -0.512 57.719 58.200 0.052 0.000 1.012 85 S CB 1.770 64.991 63.200 0.035 0.000 0.926 85 S HN 0.080 nan 8.310 nan 0.000 0.539 86 S N 1.065 116.809 115.700 0.075 0.000 2.423 86 S HA -0.044 4.426 4.470 0.001 0.000 0.231 86 S C 0.768 175.461 174.600 0.156 0.000 1.014 86 S CA 0.888 59.140 58.200 0.087 0.000 0.965 86 S CB -0.562 62.650 63.200 0.020 0.000 0.785 86 S HN 0.925 nan 8.310 nan 0.000 0.495 87 D N 0.856 121.330 120.400 0.124 0.000 2.193 87 D HA 0.149 4.790 4.640 0.001 0.000 0.249 87 D C 0.935 177.288 176.300 0.088 0.000 1.034 87 D CA -0.599 53.486 54.000 0.141 0.000 0.902 87 D CB 1.310 42.162 40.800 0.086 0.000 1.182 87 D HN 0.330 nan 8.370 nan 0.000 0.436 88 I N -1.395 119.194 120.570 0.032 0.000 3.793 88 I HA -0.041 4.129 4.170 0.001 0.000 0.315 88 I C 1.226 177.200 176.117 -0.238 0.000 1.275 88 I CA -0.240 60.982 61.300 -0.129 0.000 1.214 88 I CB -0.193 37.645 38.000 -0.269 0.000 1.018 88 I HN 0.186 nan 8.210 nan 0.000 0.439 89 T N 2.278 116.709 114.554 -0.205 0.000 2.564 89 T HA -0.350 4.000 4.350 0.001 0.000 0.264 89 T C 2.099 176.676 174.700 -0.205 0.000 1.100 89 T CA 2.638 64.586 62.100 -0.253 0.000 1.171 89 T CB -0.631 68.207 68.868 -0.050 0.000 0.863 89 T HN 0.647 nan 8.240 nan 0.000 0.430 90 A N 1.039 123.795 122.820 -0.105 0.000 1.902 90 A HA -0.111 4.209 4.320 0.001 0.000 0.217 90 A C 2.657 180.193 177.584 -0.081 0.000 1.181 90 A CA 2.170 54.165 52.037 -0.071 0.000 0.623 90 A CB -0.961 18.020 19.000 -0.030 0.000 0.818 90 A HN 0.455 nan 8.150 nan 0.000 0.443 91 S N -0.628 115.018 115.700 -0.091 0.000 2.368 91 S HA -0.129 4.341 4.470 0.001 0.000 0.225 91 S C 1.901 176.413 174.600 -0.147 0.000 1.030 91 S CA 1.431 59.585 58.200 -0.077 0.000 0.999 91 S CB -0.417 62.746 63.200 -0.063 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.778 122.531 119.914 -0.269 0.000 2.307 92 V HA -0.151 3.969 4.120 0.001 0.000 0.245 92 V C 2.129 178.033 176.094 -0.316 0.000 1.045 92 V CA 1.537 63.609 62.300 -0.379 0.000 1.024 92 V CB -0.734 30.747 31.823 -0.569 0.000 0.651 92 V HN 0.416 nan 8.190 nan 0.000 0.449 93 N N -0.602 117.956 118.700 -0.237 0.000 2.120 93 N HA -0.183 4.557 4.740 0.001 0.000 0.188 93 N C 1.851 177.303 175.510 -0.095 0.000 1.024 93 N CA 1.792 54.752 53.050 -0.151 0.000 0.852 93 N CB -0.818 37.614 38.487 -0.093 0.000 1.003 93 N HN 0.575 nan 8.380 nan 0.000 0.424 94 c N 0.852 119.412 118.600 -0.066 0.000 2.466 94 c HA 0.204 4.775 4.570 0.001 0.000 0.278 94 c C 2.767 176.816 174.090 -0.068 0.000 1.288 94 c CA 0.899 57.219 56.329 -0.015 0.000 1.722 94 c CB -1.205 41.328 42.510 0.039 0.000 2.017 94 c HN 0.457 nan 8.230 nan 0.000 0.488 95 A N 0.715 123.507 122.820 -0.046 0.000 1.940 95 A HA -0.214 4.107 4.320 0.001 0.000 0.219 95 A C 2.203 179.818 177.584 0.053 0.000 1.176 95 A CA 1.961 54.054 52.037 0.093 0.000 0.631 95 A CB -0.613 18.422 19.000 0.059 0.000 0.814 95 A HN 0.787 nan 8.150 nan 0.000 0.446 96 K N -0.678 119.635 120.400 -0.146 0.000 2.147 96 K HA -0.107 4.213 4.320 0.001 0.000 0.205 96 K C 2.066 178.728 176.600 0.103 0.000 1.049 96 K CA 1.141 57.324 56.287 -0.173 0.000 0.936 96 K CB -0.091 32.127 32.500 -0.470 0.000 0.722 96 K HN 0.253 nan 8.250 nan 0.000 0.446 97 K N 1.475 121.892 120.400 0.028 0.000 2.116 97 K HA -0.006 4.314 4.320 0.001 0.000 0.203 97 K C 1.998 178.574 176.600 -0.040 0.000 1.052 97 K CA 0.838 57.171 56.287 0.077 0.000 0.952 97 K CB -0.068 32.511 32.500 0.131 0.000 0.729 97 K HN 0.082 nan 8.250 nan 0.000 0.446 98 I N 0.514 120.879 120.570 -0.342 0.000 2.179 98 I HA -0.267 3.904 4.170 0.001 0.000 0.242 98 I C 2.295 178.273 176.117 -0.231 0.000 1.088 98 I CA 0.775 61.641 61.300 -0.725 0.000 1.357 98 I CB -0.236 37.053 38.000 -1.185 0.000 1.051 98 I HN -0.152 nan 8.210 nan 0.000 0.409 99 V N 0.044 119.974 119.914 0.027 0.000 2.469 99 V HA -0.269 3.852 4.120 0.001 0.000 0.251 99 V C 2.282 178.487 176.094 0.185 0.000 1.064 99 V CA 2.119 64.536 62.300 0.194 0.000 1.066 99 V CB -0.378 31.749 31.823 0.506 0.000 0.667 99 V HN 0.391 nan 8.190 nan 0.000 0.461 100 S N -0.820 114.998 115.700 0.195 0.000 2.561 100 S HA -0.114 4.357 4.470 0.001 0.000 0.225 100 S C 1.567 176.254 174.600 0.145 0.000 0.977 100 S CA 0.828 59.125 58.200 0.162 0.000 0.926 100 S CB -0.228 63.081 63.200 0.181 0.000 0.769 100 S HN 0.720 nan 8.310 nan 0.000 0.533 101 D N 1.505 121.999 120.400 0.157 0.000 2.104 101 D HA -0.046 4.595 4.640 0.001 0.000 0.194 101 D C 1.503 177.893 176.300 0.150 0.000 0.994 101 D CA 1.789 55.910 54.000 0.202 0.000 0.830 101 D CB -0.153 40.814 40.800 0.279 0.000 0.959 101 D HN 0.451 nan 8.370 nan 0.000 0.452 102 G N -1.164 107.705 108.800 0.115 0.000 2.870 102 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 102 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 102 G C 0.618 175.566 174.900 0.080 0.000 0.973 102 G CA 0.304 45.460 45.100 0.093 0.000 0.807 102 G HN 0.453 nan 8.290 nan 0.000 0.573 103 N N 0.874 119.614 118.700 0.066 0.000 2.294 103 N HA 0.325 5.066 4.740 0.001 0.000 0.186 103 N C 1.485 177.014 175.510 0.032 0.000 1.107 103 N CA 0.798 53.870 53.050 0.037 0.000 0.884 103 N CB 1.223 39.704 38.487 -0.009 0.000 1.030 103 N HN 1.248 nan 8.380 nan 0.000 0.482 104 G N 2.568 111.395 108.800 0.045 0.000 2.564 104 G HA2 -0.352 3.608 3.960 0.001 0.000 0.273 104 G HA3 -0.352 3.608 3.960 0.001 0.000 0.273 104 G C 0.608 175.355 174.900 -0.256 0.000 1.242 104 G CA 0.441 45.563 45.100 0.036 0.000 0.951 104 G HN 0.202 nan 8.290 nan 0.000 0.564 105 M N 0.849 119.976 119.600 -0.789 0.000 2.630 105 M HA -0.008 4.473 4.480 0.001 0.000 0.254 105 M C 2.080 178.197 176.300 -0.305 0.000 1.092 105 M CA 0.900 55.669 55.300 -0.885 0.000 1.087 105 M CB -0.454 30.713 32.600 -2.389 0.000 1.453 105 M HN 0.466 nan 8.290 nan 0.000 0.509 106 N N 1.345 119.982 118.700 -0.106 0.000 2.430 106 N HA -0.080 4.660 4.740 0.001 0.000 0.186 106 N C 1.575 177.105 175.510 0.033 0.000 1.032 106 N CA 1.160 54.303 53.050 0.155 0.000 0.893 106 N CB -0.132 38.444 38.487 0.148 0.000 0.957 106 N HN 0.366 nan 8.380 nan 0.000 0.442 107 A N -0.570 122.155 122.820 -0.157 0.000 2.067 107 A HA -0.078 4.242 4.320 0.001 0.000 0.219 107 A C 0.422 177.772 177.584 -0.390 0.000 1.158 107 A CA 0.391 52.202 52.037 -0.376 0.000 0.661 107 A CB -0.217 18.371 19.000 -0.687 0.000 0.801 107 A HN 0.258 nan 8.150 nan 0.000 0.452 108 W N -0.365 120.898 121.300 -0.060 0.000 2.308 108 W HA 0.346 5.007 4.660 0.001 0.000 0.311 108 W C 1.010 177.566 176.519 0.061 0.000 1.088 108 W CA -0.820 56.518 57.345 -0.011 0.000 1.309 108 W CB 1.184 30.625 29.460 -0.031 0.000 1.229 108 W HN -0.010 nan 8.180 nan 0.000 0.427 109 V N 4.640 124.667 119.914 0.187 0.000 2.407 109 V HA -0.305 3.815 4.120 0.001 0.000 0.248 109 V C 2.064 178.228 176.094 0.116 0.000 1.055 109 V CA 2.869 65.238 62.300 0.114 0.000 1.049 109 V CB -0.384 31.469 31.823 0.051 0.000 0.662 109 V HN 0.660 nan 8.190 nan 0.000 0.455 110 A N -1.308 121.608 122.820 0.159 0.000 1.898 110 A HA -0.258 4.063 4.320 0.001 0.000 0.216 110 A C 1.929 179.548 177.584 0.058 0.000 1.181 110 A CA 1.843 53.936 52.037 0.093 0.000 0.620 110 A CB -1.013 18.076 19.000 0.148 0.000 0.819 110 A HN 0.802 nan 8.150 nan 0.000 0.442 111 W N 1.034 122.324 121.300 -0.017 0.000 2.333 111 W HA -0.271 4.389 4.660 -0.000 0.000 0.316 111 W C 2.494 178.969 176.519 -0.073 0.000 1.215 111 W CA 2.560 59.855 57.345 -0.084 0.000 1.278 111 W CB -0.311 29.078 29.460 -0.117 0.000 1.154 111 W HN 0.354 nan 8.180 nan 0.000 0.486 112 R N 0.377 120.937 120.500 0.099 0.000 2.083 112 R HA -0.233 4.108 4.340 0.001 0.000 0.237 112 R C 1.639 177.790 176.300 -0.249 0.000 1.137 112 R CA 2.422 58.453 56.100 -0.115 0.000 0.951 112 R CB -0.924 29.466 30.300 0.150 0.000 0.851 112 R HN 0.179 nan 8.270 nan 0.000 0.434 113 N N -0.815 117.784 118.700 -0.168 0.000 2.463 113 N HA 0.025 4.765 4.740 0.001 0.000 0.181 113 N C 0.810 176.149 175.510 -0.285 0.000 1.078 113 N CA 0.501 53.436 53.050 -0.191 0.000 0.902 113 N CB 0.539 38.951 38.487 -0.124 0.000 0.970 113 N HN 0.164 nan 8.380 nan 0.000 0.451 114 R N -1.690 118.578 120.500 -0.387 0.000 2.576 114 R HA 0.337 4.678 4.340 0.001 0.000 0.237 114 R C 0.746 176.769 176.300 -0.462 0.000 0.917 114 R CA 0.215 56.005 56.100 -0.517 0.000 1.002 114 R CB -0.185 29.545 30.300 -0.950 0.000 1.428 114 R HN 0.213 nan 8.270 nan 0.000 0.603 115 c N 0.901 119.192 118.600 -0.515 0.000 2.563 115 c HA 0.259 4.829 4.570 0.001 0.000 0.346 115 c C 1.242 174.979 174.090 -0.588 0.000 1.334 115 c CA -0.540 55.512 56.329 -0.462 0.000 1.938 115 c CB 0.163 42.416 42.510 -0.428 0.000 2.445 115 c HN 0.222 nan 8.230 nan 0.000 0.541 116 K N 1.471 121.232 120.400 -1.066 0.000 2.466 116 K HA 0.263 4.583 4.320 0.001 0.000 0.278 116 K C 1.169 177.525 176.600 -0.407 0.000 1.048 116 K CA 1.248 56.945 56.287 -0.983 0.000 1.088 116 K CB -0.264 31.484 32.500 -1.255 0.000 0.884 116 K HN 0.636 nan 8.250 nan 0.000 0.478 117 G N 2.590 111.261 108.800 -0.216 0.000 2.184 117 G HA2 -0.333 3.627 3.960 0.001 0.000 0.264 117 G HA3 -0.333 3.627 3.960 0.001 0.000 0.264 117 G C 0.286 175.151 174.900 -0.058 0.000 0.975 117 G CA 0.782 45.823 45.100 -0.098 0.000 0.642 117 G HN 0.901 nan 8.290 nan 0.000 0.536 118 T N -2.143 112.378 114.554 -0.055 0.000 2.814 118 T HA 0.491 4.841 4.350 0.001 0.000 0.284 118 T C 0.257 174.992 174.700 0.058 0.000 0.998 118 T CA 0.405 62.507 62.100 0.004 0.000 0.935 118 T CB 1.481 70.366 68.868 0.029 0.000 1.167 118 T HN 0.176 nan 8.240 nan 0.000 0.545 119 D N 0.776 121.217 120.400 0.070 0.000 2.545 119 D HA 0.128 4.768 4.640 0.001 0.000 0.227 119 D C 1.575 177.970 176.300 0.159 0.000 1.150 119 D CA -0.216 53.830 54.000 0.077 0.000 1.046 119 D CB -0.483 40.334 40.800 0.029 0.000 1.098 119 D HN 0.517 nan 8.370 nan 0.000 0.502 120 V N 1.113 121.162 119.914 0.225 0.000 2.490 120 V HA -0.211 3.909 4.120 0.001 0.000 0.250 120 V C 1.978 178.288 176.094 0.360 0.000 1.061 120 V CA 1.078 63.617 62.300 0.398 0.000 1.064 120 V CB -0.553 31.452 31.823 0.303 0.000 0.670 120 V HN 0.347 nan 8.190 nan 0.000 0.461 121 Q N 0.750 120.672 119.800 0.204 0.000 2.308 121 Q HA -0.147 4.193 4.340 0.001 0.000 0.209 121 Q C 2.410 178.474 176.000 0.107 0.000 0.985 121 Q CA 2.005 57.898 55.803 0.151 0.000 0.881 121 Q CB -0.598 28.197 28.738 0.095 0.000 0.917 121 Q HN 0.827 nan 8.270 nan 0.000 0.443 122 A N -0.775 122.066 122.820 0.035 0.000 1.972 122 A HA -0.164 4.156 4.320 0.001 0.000 0.219 122 A C 1.697 179.175 177.584 -0.177 0.000 1.169 122 A CA 0.822 52.785 52.037 -0.122 0.000 0.635 122 A CB -1.006 17.838 19.000 -0.260 0.000 0.810 122 A HN 0.481 nan 8.150 nan 0.000 0.446 123 W N 0.394 121.748 121.300 0.090 0.000 2.387 123 W HA -0.055 4.606 4.660 0.001 0.000 0.272 123 W C 1.527 178.098 176.519 0.087 0.000 1.224 123 W CA 1.064 58.473 57.345 0.107 0.000 1.210 123 W CB -0.136 29.407 29.460 0.137 0.000 1.125 123 W HN 0.495 nan 8.180 nan 0.000 0.572 124 I N -0.176 120.533 120.570 0.231 0.000 3.856 124 I HA 0.310 4.481 4.170 0.001 0.000 0.330 124 I C 0.730 176.895 176.117 0.080 0.000 1.546 124 I CA -0.724 60.667 61.300 0.152 0.000 1.132 124 I CB -0.627 37.462 38.000 0.149 0.000 1.157 124 I HN -0.201 nan 8.210 nan 0.000 0.440 125 R N 1.272 121.797 120.500 0.041 0.000 2.489 125 R HA 0.350 4.690 4.340 0.001 0.000 0.287 125 R C 0.832 177.138 176.300 0.011 0.000 1.053 125 R CA 0.595 56.700 56.100 0.007 0.000 1.036 125 R CB 0.277 30.555 30.300 -0.037 0.000 0.966 125 R HN 0.430 nan 8.270 nan 0.000 0.432 126 G N 2.076 110.883 108.800 0.012 0.000 2.166 126 G HA2 -0.324 3.636 3.960 0.001 0.000 0.260 126 G HA3 -0.324 3.636 3.960 0.001 0.000 0.260 126 G C 0.020 174.931 174.900 0.018 0.000 0.986 126 G CA 0.265 45.372 45.100 0.011 0.000 0.683 126 G HN 0.733 nan 8.290 nan 0.000 0.527 127 c N -0.306 118.311 118.600 0.027 0.000 2.463 127 c HA 0.617 5.187 4.570 0.001 0.000 0.380 127 c C 1.432 175.536 174.090 0.023 0.000 1.264 127 c CA -0.375 55.971 56.329 0.028 0.000 2.161 127 c CB 1.164 43.698 42.510 0.039 0.000 2.515 127 c HN 0.583 nan 8.230 nan 0.000 0.565 128 R N 2.591 123.101 120.500 0.018 0.000 3.863 128 R HA 0.384 4.724 4.340 0.001 0.000 0.304 128 R C -0.349 175.959 176.300 0.014 0.000 1.485 128 R CA -0.227 55.881 56.100 0.014 0.000 1.355 128 R CB -0.411 29.895 30.300 0.010 0.000 1.457 128 R HN 0.737 nan 8.270 nan 0.000 0.669 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502