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 1bql_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS QATNRNTDGS DATA SEQUENCE TDYGVLQINS RWWcNDGKTP GSRNLcNIPc SALLSSDITA TVNcAKKIVS 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 0.000 176.510 176.600 -0.150 0.000 0.988 1 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 1 K CB 0.000 32.308 32.500 -0.321 0.000 1.064 2 V N 4.606 124.470 119.914 -0.084 0.000 2.364 2 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 2 V C 0.768 176.869 176.094 0.011 0.000 1.036 2 V CA -0.429 61.900 62.300 0.048 0.000 0.880 2 V CB 0.302 32.164 31.823 0.064 0.000 0.991 2 V HN 0.766 nan 8.190 nan 0.000 0.460 3 F N 2.974 122.985 119.950 0.102 0.000 2.075 3 F HA 0.222 4.749 4.527 -0.001 0.000 0.297 3 F C 1.685 177.465 175.800 -0.034 0.000 1.113 3 F CA 1.780 59.779 58.000 -0.002 0.000 1.218 3 F CB -0.339 38.593 39.000 -0.114 0.000 0.984 3 F HN 0.777 nan 8.300 nan 0.000 0.472 4 G N -0.089 108.839 108.800 0.215 0.000 3.307 4 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 4 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 4 G C 0.306 175.143 174.900 -0.105 0.000 0.983 4 G CA -0.029 45.145 45.100 0.122 0.000 0.804 4 G HN 0.382 nan 8.290 nan 0.000 0.531 5 R N 1.134 121.601 120.500 -0.055 0.000 2.358 5 R HA -0.268 4.072 4.340 -0.000 0.000 0.215 5 R C 2.952 179.182 176.300 -0.116 0.000 1.059 5 R CA 3.584 59.626 56.100 -0.096 0.000 0.817 5 R CB -1.056 29.372 30.300 0.213 0.000 0.823 5 R HN 0.971 nan 8.270 nan 0.000 0.424 6 c N 0.263 118.860 118.600 -0.006 0.000 2.403 6 c HA -0.112 4.457 4.570 -0.000 0.000 0.277 6 c C 2.558 176.627 174.090 -0.035 0.000 1.248 6 c CA 1.101 57.425 56.329 -0.009 0.000 1.762 6 c CB -1.273 41.247 42.510 0.017 0.000 2.014 6 c HN 0.699 nan 8.230 nan 0.000 0.486 7 E N 0.616 120.806 120.200 -0.018 0.000 2.058 7 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 7 E C 2.052 178.607 176.600 -0.074 0.000 0.997 7 E CA 1.371 57.779 56.400 0.014 0.000 0.801 7 E CB -0.206 29.560 29.700 0.110 0.000 0.746 7 E HN 0.543 nan 8.360 nan 0.000 0.450 8 L N 0.887 121.980 121.223 -0.218 0.000 2.005 8 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 8 L C 2.370 179.057 176.870 -0.304 0.000 1.072 8 L CA 2.294 56.844 54.840 -0.484 0.000 0.744 8 L CB -0.807 40.815 42.059 -0.728 0.000 0.895 8 L HN 0.182 nan 8.230 nan 0.000 0.433 9 A N -0.582 122.115 122.820 -0.205 0.000 1.986 9 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 9 A C 2.398 179.942 177.584 -0.067 0.000 1.171 9 A CA 1.894 53.877 52.037 -0.091 0.000 0.640 9 A CB -1.119 17.874 19.000 -0.012 0.000 0.811 9 A HN 0.613 nan 8.150 nan 0.000 0.451 10 A N -0.343 122.436 122.820 -0.069 0.000 1.897 10 A HA 0.254 4.574 4.320 -0.000 0.000 0.215 10 A C 2.471 180.013 177.584 -0.069 0.000 1.181 10 A CA 1.761 53.767 52.037 -0.050 0.000 0.620 10 A CB -0.899 18.081 19.000 -0.034 0.000 0.821 10 A HN 1.031 nan 8.150 nan 0.000 0.443 11 A N -0.543 122.222 122.820 -0.092 0.000 1.969 11 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 11 A C 2.221 179.774 177.584 -0.051 0.000 1.169 11 A CA 1.643 53.632 52.037 -0.080 0.000 0.635 11 A CB -0.495 18.448 19.000 -0.095 0.000 0.810 11 A HN 0.536 nan 8.150 nan 0.000 0.445 12 M N -1.002 118.533 119.600 -0.108 0.000 2.193 12 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 12 M C 2.235 178.471 176.300 -0.107 0.000 1.071 12 M CA 1.660 56.883 55.300 -0.129 0.000 1.140 12 M CB -0.338 32.166 32.600 -0.160 0.000 1.369 12 M HN 0.442 nan 8.290 nan 0.000 0.423 13 K N 0.976 121.334 120.400 -0.069 0.000 2.020 13 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 13 K C 2.289 178.848 176.600 -0.069 0.000 1.050 13 K CA 1.613 57.873 56.287 -0.045 0.000 0.929 13 K CB -0.251 32.236 32.500 -0.022 0.000 0.714 13 K HN 0.141 nan 8.250 nan 0.000 0.443 14 R N 0.510 120.953 120.500 -0.095 0.000 2.096 14 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 14 R C 1.034 177.215 176.300 -0.199 0.000 1.139 14 R CA 2.169 58.176 56.100 -0.154 0.000 0.952 14 R CB -0.644 29.536 30.300 -0.200 0.000 0.854 14 R HN 0.472 nan 8.270 nan 0.000 0.436 15 H N -0.961 118.016 119.070 -0.155 0.000 2.612 15 H HA 0.132 4.687 4.556 -0.000 0.000 0.285 15 H C 0.916 176.102 175.328 -0.236 0.000 1.066 15 H CA 0.510 56.442 56.048 -0.193 0.000 1.180 15 H CB -0.060 29.561 29.762 -0.236 0.000 1.312 15 H HN 0.705 nan 8.280 nan 0.000 0.606 16 G N 0.326 109.068 108.800 -0.096 0.000 2.155 16 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 16 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 16 G C 1.018 175.832 174.900 -0.143 0.000 0.983 16 G CA 0.479 45.531 45.100 -0.079 0.000 0.676 16 G HN 0.480 nan 8.290 nan 0.000 0.528 17 L N 0.114 121.147 121.223 -0.317 0.000 2.465 17 L HA 0.120 4.460 4.340 -0.000 0.000 0.224 17 L C 1.227 178.032 176.870 -0.108 0.000 1.145 17 L CA 0.354 54.827 54.840 -0.612 0.000 0.834 17 L CB -0.081 41.245 42.059 -1.221 0.000 0.944 17 L HN 0.178 nan 8.230 nan 0.000 0.451 18 D N 1.196 121.621 120.400 0.041 0.000 2.382 18 D HA -0.040 4.600 4.640 -0.000 0.000 0.259 18 D C 0.329 176.770 176.300 0.235 0.000 1.224 18 D CA 0.348 54.460 54.000 0.186 0.000 0.894 18 D CB 0.190 41.056 40.800 0.110 0.000 1.127 18 D HN 0.004 nan 8.370 nan 0.000 0.487 19 N N 2.584 121.477 118.700 0.321 0.000 2.754 19 N HA -0.298 4.441 4.740 -0.000 0.000 0.248 19 N C -1.080 174.584 175.510 0.256 0.000 1.093 19 N CA 0.349 53.543 53.050 0.239 0.000 0.699 19 N CB -1.884 36.677 38.487 0.122 0.000 1.016 19 N HN 0.492 nan 8.380 nan 0.000 0.552 20 Y N 1.354 121.837 120.300 0.304 0.000 2.404 20 Y HA 0.363 4.913 4.550 -0.000 0.000 0.344 20 Y C 1.339 177.444 175.900 0.343 0.000 0.995 20 Y CA 0.505 58.761 58.100 0.259 0.000 1.201 20 Y CB 0.454 39.035 38.460 0.202 0.000 1.151 20 Y HN 0.340 nan 8.280 nan 0.000 0.517 21 R N 3.084 123.467 120.500 -0.194 0.000 3.974 21 R HA -0.249 4.090 4.340 -0.000 0.000 0.376 21 R C 0.330 176.562 176.300 -0.113 0.000 0.241 21 R CA 1.896 57.942 56.100 -0.090 0.000 1.218 21 R CB -1.739 28.648 30.300 0.146 0.000 1.032 21 R HN 0.990 nan 8.270 nan 0.000 0.547 22 G N -1.185 107.370 108.800 -0.408 0.000 4.098 22 G HA2 0.419 4.378 3.960 -0.000 0.000 0.300 22 G HA3 0.419 4.378 3.960 -0.000 0.000 0.300 22 G C -1.079 173.451 174.900 -0.617 0.000 1.187 22 G CA 0.021 44.829 45.100 -0.487 0.000 0.964 22 G HN 0.238 nan 8.290 nan 0.000 0.559 23 Y N 1.410 121.787 120.300 0.129 0.000 2.328 23 Y HA 0.462 5.012 4.550 -0.000 0.000 0.333 23 Y C 0.730 176.745 175.900 0.192 0.000 0.958 23 Y CA -1.278 56.859 58.100 0.061 0.000 1.167 23 Y CB 1.575 39.928 38.460 -0.178 0.000 1.151 23 Y HN 0.147 nan 8.280 nan 0.000 0.470 24 S N 2.323 118.171 115.700 0.248 0.000 2.669 24 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 24 S C 1.197 175.995 174.600 0.330 0.000 1.225 24 S CA -0.933 57.428 58.200 0.267 0.000 0.991 24 S CB 0.995 64.298 63.200 0.172 0.000 0.987 24 S HN 0.772 nan 8.310 nan 0.000 0.552 25 L N 0.928 122.358 121.223 0.345 0.000 2.263 25 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 25 L C 2.580 179.615 176.870 0.276 0.000 1.111 25 L CA 1.315 56.367 54.840 0.354 0.000 0.773 25 L CB -1.211 40.979 42.059 0.219 0.000 0.906 25 L HN 1.035 nan 8.230 nan 0.000 0.439 26 G N 0.020 108.963 108.800 0.237 0.000 2.440 26 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 26 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 26 G C 1.271 176.306 174.900 0.224 0.000 1.154 26 G CA 1.189 46.448 45.100 0.265 0.000 0.767 26 G HN 0.442 nan 8.290 nan 0.000 0.552 27 N N -0.086 118.698 118.700 0.140 0.000 2.080 27 N HA -0.086 4.653 4.740 -0.000 0.000 0.189 27 N C 1.894 177.334 175.510 -0.118 0.000 1.036 27 N CA 1.293 54.384 53.050 0.067 0.000 0.846 27 N CB -0.296 38.214 38.487 0.039 0.000 1.015 27 N HN 0.590 nan 8.380 nan 0.000 0.423 28 W N 0.791 122.102 121.300 0.019 0.000 2.318 28 W HA -0.138 4.522 4.660 -0.001 0.000 0.313 28 W C 2.118 178.565 176.519 -0.121 0.000 1.221 28 W CA 0.489 57.757 57.345 -0.129 0.000 1.266 28 W CB -0.789 28.599 29.460 -0.120 0.000 1.150 28 W HN -0.129 nan 8.180 nan 0.000 0.496 29 V N -0.662 119.342 119.914 0.150 0.000 2.515 29 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 29 V C 2.170 178.239 176.094 -0.042 0.000 1.058 29 V CA 1.576 63.933 62.300 0.094 0.000 1.064 29 V CB -1.048 30.866 31.823 0.152 0.000 0.675 29 V HN 0.445 nan 8.190 nan 0.000 0.461 30 c N 0.225 118.710 118.600 -0.192 0.000 2.436 30 c HA -0.134 4.436 4.570 -0.000 0.000 0.277 30 c C 3.115 177.068 174.090 -0.228 0.000 1.241 30 c CA 1.014 57.023 56.329 -0.534 0.000 1.721 30 c CB -1.180 41.165 42.510 -0.276 0.000 2.043 30 c HN 0.595 nan 8.230 nan 0.000 0.472 31 A N 0.564 123.344 122.820 -0.067 0.000 1.859 31 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 31 A C 2.478 180.010 177.584 -0.087 0.000 1.198 31 A CA 2.730 54.731 52.037 -0.060 0.000 0.629 31 A CB -1.462 17.348 19.000 -0.318 0.000 0.830 31 A HN 0.966 nan 8.150 nan 0.000 0.446 32 A N -0.963 121.822 122.820 -0.059 0.000 2.076 32 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 32 A C 2.031 179.571 177.584 -0.074 0.000 1.160 32 A CA 2.496 54.568 52.037 0.059 0.000 0.653 32 A CB -0.371 18.749 19.000 0.200 0.000 0.801 32 A HN 0.475 nan 8.150 nan 0.000 0.455 33 K N -0.643 119.528 120.400 -0.381 0.000 2.005 33 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 33 K C 1.225 177.337 176.600 -0.813 0.000 1.044 33 K CA 1.448 57.093 56.287 -1.069 0.000 0.942 33 K CB -0.630 31.084 32.500 -1.311 0.000 0.727 33 K HN 0.339 nan 8.250 nan 0.000 0.439 34 F N 1.404 121.144 119.950 -0.350 0.000 2.661 34 F HA 0.058 4.585 4.527 -0.001 0.000 0.298 34 F C 1.936 177.672 175.800 -0.106 0.000 1.137 34 F CA 0.591 58.471 58.000 -0.200 0.000 1.454 34 F CB 0.210 39.112 39.000 -0.164 0.000 1.103 34 F HN 0.118 nan 8.300 nan 0.000 0.577 35 E N -0.646 119.562 120.200 0.013 0.000 2.075 35 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 35 E C 2.031 178.633 176.600 0.004 0.000 0.969 35 E CA 1.515 57.948 56.400 0.055 0.000 0.815 35 E CB -0.219 29.531 29.700 0.084 0.000 0.776 35 E HN 0.381 nan 8.360 nan 0.000 0.457 36 S N -1.023 114.641 115.700 -0.059 0.000 2.679 36 S HA 0.115 4.585 4.470 -0.000 0.000 0.258 36 S C 0.657 175.187 174.600 -0.116 0.000 1.068 36 S CA -0.037 58.138 58.200 -0.041 0.000 1.115 36 S CB 0.298 63.521 63.200 0.040 0.000 1.078 36 S HN 0.199 nan 8.310 nan 0.000 0.603 37 N N 0.729 119.246 118.700 -0.304 0.000 2.776 37 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 37 N C -0.850 174.471 175.510 -0.314 0.000 1.112 37 N CA 0.853 53.630 53.050 -0.455 0.000 0.733 37 N CB -1.052 37.279 38.487 -0.261 0.000 1.097 37 N HN 0.473 nan 8.380 nan 0.000 0.558 38 F N -2.554 117.384 119.950 -0.019 0.000 2.884 38 F HA -0.217 4.310 4.527 -0.001 0.000 0.294 38 F C 0.669 176.556 175.800 0.144 0.000 0.723 38 F CA 0.732 58.779 58.000 0.078 0.000 1.294 38 F CB -2.295 36.778 39.000 0.121 0.000 1.551 38 F HN 0.243 nan 8.300 nan 0.000 0.363 39 N N 0.916 119.744 118.700 0.214 0.000 2.437 39 N HA 0.324 5.064 4.740 -0.000 0.000 0.243 39 N C 1.066 176.671 175.510 0.159 0.000 1.041 39 N CA 0.633 53.772 53.050 0.148 0.000 0.940 39 N CB 1.049 39.575 38.487 0.065 0.000 1.133 39 N HN 0.143 nan 8.380 nan 0.000 0.506 40 S N 2.899 118.716 115.700 0.195 0.000 2.392 40 S HA -0.316 4.154 4.470 -0.000 0.000 0.232 40 S C 1.338 176.015 174.600 0.128 0.000 1.041 40 S CA 1.401 59.717 58.200 0.193 0.000 1.026 40 S CB -0.421 62.888 63.200 0.182 0.000 0.845 40 S HN 0.836 nan 8.310 nan 0.000 0.465 41 Q N 1.457 121.307 119.800 0.084 0.000 2.320 41 Q HA 0.481 4.821 4.340 -0.000 0.000 0.201 41 Q C 0.468 176.499 176.000 0.052 0.000 0.910 41 Q CA 0.139 55.984 55.803 0.070 0.000 0.946 41 Q CB -0.173 28.590 28.738 0.042 0.000 1.062 41 Q HN 0.537 nan 8.270 nan 0.000 0.503 42 A N 1.544 124.396 122.820 0.053 0.000 2.520 42 A HA 0.346 4.666 4.320 -0.000 0.000 0.245 42 A C -0.091 177.482 177.584 -0.018 0.000 1.072 42 A CA 0.278 52.327 52.037 0.021 0.000 0.761 42 A CB 0.223 19.241 19.000 0.030 0.000 1.004 42 A HN 0.404 nan 8.150 nan 0.000 0.499 43 T N 2.203 116.717 114.554 -0.068 0.000 2.916 43 T HA 0.658 5.007 4.350 -0.000 0.000 0.292 43 T C -0.478 174.154 174.700 -0.114 0.000 1.055 43 T CA -0.948 61.050 62.100 -0.169 0.000 1.009 43 T CB 1.554 70.299 68.868 -0.205 0.000 1.118 43 T HN 0.760 nan 8.240 nan 0.000 0.497 44 N N 0.515 119.138 118.700 -0.129 0.000 2.431 44 N HA 0.229 4.969 4.740 -0.000 0.000 0.275 44 N C -1.336 174.135 175.510 -0.065 0.000 1.091 44 N CA -0.601 52.411 53.050 -0.064 0.000 0.922 44 N CB 2.103 40.578 38.487 -0.021 0.000 1.666 44 N HN 0.478 nan 8.380 nan 0.000 0.484 45 R N 1.706 122.181 120.500 -0.041 0.000 2.500 45 R HA 0.444 4.784 4.340 -0.000 0.000 0.277 45 R C -0.180 176.119 176.300 -0.001 0.000 1.026 45 R CA -0.621 55.463 56.100 -0.027 0.000 1.058 45 R CB 1.018 31.305 30.300 -0.022 0.000 1.078 45 R HN 0.541 nan 8.270 nan 0.000 0.509 46 N N -0.650 118.055 118.700 0.009 0.000 2.531 46 N HA 0.169 4.909 4.740 -0.000 0.000 0.290 46 N C 0.160 175.679 175.510 0.015 0.000 1.257 46 N CA -0.402 52.661 53.050 0.022 0.000 0.863 46 N CB 1.859 40.369 38.487 0.039 0.000 1.320 46 N HN 0.408 nan 8.380 nan 0.000 0.538 47 T N -0.738 113.827 114.554 0.019 0.000 3.155 47 T HA -0.088 4.262 4.350 -0.000 0.000 0.264 47 T C 0.175 174.877 174.700 0.003 0.000 1.160 47 T CA 0.894 63.001 62.100 0.012 0.000 1.075 47 T CB -0.594 68.285 68.868 0.018 0.000 0.921 47 T HN 0.647 nan 8.240 nan 0.000 0.533 48 D N -1.413 118.985 120.400 -0.003 0.000 2.692 48 D HA 0.421 5.060 4.640 -0.000 0.000 0.290 48 D C 1.137 177.418 176.300 -0.032 0.000 1.455 48 D CA -0.210 53.777 54.000 -0.021 0.000 0.796 48 D CB -0.015 40.765 40.800 -0.033 0.000 1.131 48 D HN 0.098 nan 8.370 nan 0.000 0.467 49 G N 0.304 109.094 108.800 -0.018 0.000 2.157 49 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.239 49 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.239 49 G C 0.300 175.197 174.900 -0.006 0.000 0.982 49 G CA 0.183 45.273 45.100 -0.016 0.000 0.650 49 G HN 0.907 nan 8.290 nan 0.000 0.527 50 S N -0.323 115.377 115.700 -0.000 0.000 2.549 50 S HA 0.838 5.308 4.470 -0.000 0.000 0.297 50 S C -0.136 174.486 174.600 0.037 0.000 1.115 50 S CA 0.147 58.363 58.200 0.027 0.000 1.059 50 S CB 2.504 65.715 63.200 0.017 0.000 1.046 50 S HN 0.545 nan 8.310 nan 0.000 0.506 51 T N 1.806 116.400 114.554 0.066 0.000 2.940 51 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 51 T C -1.138 173.563 174.700 0.001 0.000 1.033 51 T CA -0.726 61.350 62.100 -0.040 0.000 1.033 51 T CB 1.019 69.794 68.868 -0.154 0.000 1.079 51 T HN 0.618 nan 8.240 nan 0.000 0.496 52 D N 0.624 120.983 120.400 -0.068 0.000 2.163 52 D HA 0.412 5.052 4.640 -0.000 0.000 0.248 52 D C -1.007 175.239 176.300 -0.089 0.000 1.035 52 D CA -0.120 53.911 54.000 0.052 0.000 0.872 52 D CB 1.034 41.881 40.800 0.079 0.000 1.183 52 D HN 0.416 nan 8.370 nan 0.000 0.445 53 Y N 0.370 120.735 120.300 0.108 0.000 2.364 53 Y HA 0.490 5.039 4.550 -0.001 0.000 0.340 53 Y C 1.211 177.171 175.900 0.099 0.000 0.975 53 Y CA -0.123 58.033 58.100 0.094 0.000 1.089 53 Y CB 1.941 40.454 38.460 0.088 0.000 1.192 53 Y HN 0.645 nan 8.280 nan 0.000 0.454 54 G N 0.701 109.632 108.800 0.219 0.000 2.598 54 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 54 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 54 G C 0.721 175.709 174.900 0.147 0.000 1.302 54 G CA -0.220 44.987 45.100 0.178 0.000 0.903 54 G HN 0.683 nan 8.290 nan 0.000 0.575 55 V N 0.049 120.050 119.914 0.145 0.000 2.332 55 V HA -0.060 4.059 4.120 -0.000 0.000 0.248 55 V C 2.446 178.603 176.094 0.104 0.000 1.055 55 V CA 2.492 64.873 62.300 0.134 0.000 1.038 55 V CB -0.592 31.295 31.823 0.107 0.000 0.651 55 V HN 0.484 nan 8.190 nan 0.000 0.450 56 L N 0.297 121.589 121.223 0.115 0.000 2.872 56 L HA 0.261 4.601 4.340 -0.000 0.000 0.245 56 L C 0.453 177.507 176.870 0.307 0.000 1.211 56 L CA -0.108 54.817 54.840 0.142 0.000 1.013 56 L CB 0.022 42.135 42.059 0.090 0.000 1.326 56 L HN 0.328 nan 8.230 nan 0.000 0.525 57 Q N 0.882 120.825 119.800 0.237 0.000 2.416 57 Q HA -0.208 4.132 4.340 -0.000 0.000 0.319 57 Q C -0.009 176.152 176.000 0.269 0.000 1.318 57 Q CA 1.006 56.950 55.803 0.235 0.000 0.915 57 Q CB -1.564 27.300 28.738 0.209 0.000 1.184 57 Q HN 0.534 nan 8.270 nan 0.000 0.444 58 I N 1.316 122.058 120.570 0.286 0.000 2.533 58 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 58 I C 1.332 177.656 176.117 0.344 0.000 1.109 58 I CA 0.116 61.571 61.300 0.259 0.000 1.412 58 I CB 0.420 38.550 38.000 0.217 0.000 1.396 58 I HN 0.158 nan 8.210 nan 0.000 0.543 59 N N 4.375 123.304 118.700 0.381 0.000 2.497 59 N HA -0.024 4.715 4.740 -0.000 0.000 0.268 59 N C 0.928 176.655 175.510 0.361 0.000 1.171 59 N CA -0.093 53.189 53.050 0.388 0.000 0.948 59 N CB 1.035 39.782 38.487 0.434 0.000 1.069 59 N HN 0.673 nan 8.380 nan 0.000 0.460 60 S N 3.034 118.898 115.700 0.274 0.000 2.607 60 S HA -0.069 4.400 4.470 -0.000 0.000 0.224 60 S C 1.578 176.186 174.600 0.014 0.000 0.969 60 S CA 0.106 58.406 58.200 0.166 0.000 0.927 60 S CB 0.176 63.507 63.200 0.217 0.000 0.772 60 S HN 0.658 nan 8.310 nan 0.000 0.533 61 R N 1.130 121.583 120.500 -0.078 0.000 2.052 61 R HA 0.089 4.428 4.340 -0.000 0.000 0.224 61 R C 1.493 177.512 176.300 -0.469 0.000 1.165 61 R CA 1.637 57.511 56.100 -0.376 0.000 0.939 61 R CB -0.639 29.302 30.300 -0.599 0.000 0.834 61 R HN 0.537 nan 8.270 nan 0.000 0.435 62 W N -1.735 119.384 121.300 -0.302 0.000 2.539 62 W HA 0.204 4.864 4.660 0.000 0.000 0.281 62 W C 1.741 177.809 176.519 -0.751 0.000 1.220 62 W CA -0.108 56.832 57.345 -0.676 0.000 1.332 62 W CB -0.533 28.227 29.460 -1.167 0.000 1.095 62 W HN 0.124 nan 8.180 nan 0.000 0.571 63 W N -0.170 121.261 121.300 0.219 0.000 2.630 63 W HA 0.174 4.834 4.660 -0.000 0.000 0.275 63 W C 1.076 177.626 176.519 0.051 0.000 1.192 63 W CA 0.485 57.900 57.345 0.116 0.000 1.410 63 W CB -0.522 28.997 29.460 0.099 0.000 1.075 63 W HN -0.288 nan 8.180 nan 0.000 0.581 64 c N -0.564 118.166 118.600 0.217 0.000 3.028 64 c HA 0.698 5.268 4.570 -0.000 0.000 0.338 64 c C -0.488 173.600 174.090 -0.003 0.000 1.366 64 c CA -1.192 55.182 56.329 0.076 0.000 1.610 64 c CB 0.917 43.430 42.510 0.005 0.000 2.063 64 c HN 0.190 nan 8.230 nan 0.000 0.463 65 N N 0.555 119.222 118.700 -0.054 0.000 2.372 65 N HA 0.468 5.208 4.740 -0.000 0.000 0.285 65 N C -0.394 175.059 175.510 -0.096 0.000 1.008 65 N CA -0.171 52.842 53.050 -0.062 0.000 0.880 65 N CB 1.266 39.726 38.487 -0.044 0.000 1.239 65 N HN 0.878 nan 8.380 nan 0.000 0.484 66 D N 1.996 122.360 120.400 -0.059 0.000 2.503 66 D HA 0.197 4.837 4.640 -0.000 0.000 0.218 66 D C 0.915 177.219 176.300 0.006 0.000 1.183 66 D CA 0.123 54.104 54.000 -0.032 0.000 0.827 66 D CB -0.423 40.407 40.800 0.049 0.000 1.034 66 D HN 0.708 nan 8.370 nan 0.000 0.510 67 G N 1.951 110.746 108.800 -0.009 0.000 2.179 67 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 67 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 67 G C 0.717 175.617 174.900 -0.000 0.000 1.010 67 G CA 0.975 46.071 45.100 -0.008 0.000 0.736 67 G HN 0.671 nan 8.290 nan 0.000 0.513 68 K N -1.822 118.583 120.400 0.007 0.000 2.585 68 K HA 0.228 4.548 4.320 -0.000 0.000 0.210 68 K C 0.202 176.799 176.600 -0.004 0.000 1.294 68 K CA 0.248 56.538 56.287 0.005 0.000 1.025 68 K CB 0.462 32.975 32.500 0.021 0.000 1.076 68 K HN 0.174 nan 8.250 nan 0.000 0.613 69 T N 4.911 119.458 114.554 -0.011 0.000 2.806 69 T HA 0.316 4.666 4.350 -0.000 0.000 0.290 69 T C -2.426 172.234 174.700 -0.066 0.000 0.966 69 T CA -1.263 60.816 62.100 -0.036 0.000 1.060 69 T CB 1.461 70.305 68.868 -0.040 0.000 0.927 69 T HN 0.134 nan 8.240 nan 0.000 0.485 70 P HA 0.292 nan 4.420 nan 0.000 0.274 70 P C 0.813 178.018 177.300 -0.158 0.000 1.237 70 P CA -0.137 62.904 63.100 -0.099 0.000 0.793 70 P CB 0.500 32.151 31.700 -0.081 0.000 0.977 71 G N 1.120 109.819 108.800 -0.169 0.000 2.203 71 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 71 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 71 G C 0.188 174.912 174.900 -0.292 0.000 1.012 71 G CA 0.358 45.311 45.100 -0.245 0.000 0.749 71 G HN 0.770 nan 8.290 nan 0.000 0.512 72 S N -0.812 114.766 115.700 -0.203 0.000 2.481 72 S HA 0.493 4.963 4.470 -0.000 0.000 0.282 72 S C 1.179 175.682 174.600 -0.162 0.000 1.243 72 S CA 0.081 58.173 58.200 -0.180 0.000 1.078 72 S CB 1.627 64.760 63.200 -0.111 0.000 0.916 72 S HN 0.546 nan 8.310 nan 0.000 0.495 73 R N 1.830 122.218 120.500 -0.185 0.000 2.225 73 R HA 0.193 4.533 4.340 -0.000 0.000 0.194 73 R C 0.278 176.522 176.300 -0.094 0.000 0.957 73 R CA 0.144 56.164 56.100 -0.133 0.000 1.042 73 R CB -0.171 30.046 30.300 -0.139 0.000 1.004 73 R HN 0.711 nan 8.270 nan 0.000 0.509 74 N N 1.275 119.924 118.700 -0.086 0.000 2.705 74 N HA -0.190 4.550 4.740 -0.000 0.000 0.255 74 N C 0.091 175.610 175.510 0.015 0.000 1.008 74 N CA 0.206 53.243 53.050 -0.021 0.000 0.742 74 N CB -1.049 37.426 38.487 -0.019 0.000 0.906 74 N HN 0.273 nan 8.380 nan 0.000 0.541 75 L N -1.318 119.903 121.223 -0.003 0.000 2.349 75 L HA -0.168 4.171 4.340 -0.000 0.000 0.220 75 L C 1.823 178.826 176.870 0.221 0.000 1.130 75 L CA 1.156 56.037 54.840 0.068 0.000 0.791 75 L CB -0.217 41.777 42.059 -0.109 0.000 0.918 75 L HN 0.526 nan 8.230 nan 0.000 0.444 76 c N -0.791 117.961 118.600 0.254 0.000 2.791 76 c HA 0.123 4.693 4.570 -0.000 0.000 0.270 76 c C 1.370 175.520 174.090 0.100 0.000 1.257 76 c CA -0.688 55.756 56.329 0.193 0.000 1.699 76 c CB -1.528 41.097 42.510 0.193 0.000 1.904 76 c HN 0.600 nan 8.230 nan 0.000 0.603 77 N N 0.910 119.656 118.700 0.075 0.000 2.714 77 N HA -0.220 4.520 4.740 -0.000 0.000 0.252 77 N C -0.813 174.712 175.510 0.023 0.000 1.014 77 N CA 0.605 53.678 53.050 0.038 0.000 0.735 77 N CB -0.584 37.923 38.487 0.033 0.000 0.924 77 N HN 0.541 nan 8.380 nan 0.000 0.540 78 I N 0.310 120.891 120.570 0.020 0.000 2.802 78 I HA 0.491 4.660 4.170 -0.000 0.000 0.298 78 I C -2.373 173.726 176.117 -0.030 0.000 1.176 78 I CA -2.119 59.180 61.300 -0.001 0.000 1.025 78 I CB 2.083 40.088 38.000 0.008 0.000 1.243 78 I HN -0.122 nan 8.210 nan 0.000 0.424 79 P HA 0.133 nan 4.420 nan 0.000 0.268 79 P C 0.400 177.609 177.300 -0.152 0.000 1.205 79 P CA -0.056 62.993 63.100 -0.085 0.000 0.771 79 P CB 0.385 32.048 31.700 -0.062 0.000 0.858 80 c N 0.912 119.336 118.600 -0.293 0.000 2.432 80 c HA -0.080 4.489 4.570 -0.000 0.000 0.282 80 c C 2.568 176.387 174.090 -0.451 0.000 1.388 80 c CA 1.041 57.027 56.329 -0.572 0.000 1.777 80 c CB -1.598 40.125 42.510 -1.312 0.000 1.882 80 c HN 0.584 nan 8.230 nan 0.000 0.520 81 S N 1.446 117.007 115.700 -0.232 0.000 2.442 81 S HA -0.078 4.391 4.470 -0.000 0.000 0.236 81 S C 2.092 176.682 174.600 -0.016 0.000 1.007 81 S CA 1.115 59.284 58.200 -0.052 0.000 0.965 81 S CB -0.296 62.899 63.200 -0.009 0.000 0.773 81 S HN 0.759 nan 8.310 nan 0.000 0.504 82 A N 1.230 124.025 122.820 -0.042 0.000 2.067 82 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 82 A C 1.832 179.417 177.584 0.002 0.000 1.158 82 A CA 0.813 52.840 52.037 -0.016 0.000 0.661 82 A CB -0.494 18.491 19.000 -0.025 0.000 0.801 82 A HN 0.494 nan 8.150 nan 0.000 0.452 83 L N -0.861 120.361 121.223 -0.000 0.000 2.599 83 L HA 0.117 4.457 4.340 -0.000 0.000 0.230 83 L C 0.465 177.400 176.870 0.109 0.000 1.141 83 L CA 0.167 55.036 54.840 0.050 0.000 0.877 83 L CB -0.112 41.984 42.059 0.063 0.000 1.009 83 L HN 0.282 nan 8.230 nan 0.000 0.447 84 L N -0.912 120.376 121.223 0.108 0.000 3.073 84 L HA 0.232 4.572 4.340 -0.000 0.000 0.242 84 L C 0.441 177.366 176.870 0.091 0.000 1.317 84 L CA -0.008 54.909 54.840 0.129 0.000 1.081 84 L CB 0.308 42.460 42.059 0.154 0.000 1.456 84 L HN -0.028 nan 8.230 nan 0.000 0.525 85 S N -1.079 114.672 115.700 0.085 0.000 2.549 85 S HA 0.310 4.780 4.470 -0.000 0.000 0.297 85 S C 1.108 175.776 174.600 0.113 0.000 1.115 85 S CA -0.560 57.684 58.200 0.074 0.000 1.059 85 S CB 1.597 64.830 63.200 0.055 0.000 1.046 85 S HN 0.312 nan 8.310 nan 0.000 0.506 86 S N 2.265 118.017 115.700 0.087 0.000 2.720 86 S HA 0.043 4.513 4.470 -0.000 0.000 0.222 86 S C -0.057 174.682 174.600 0.231 0.000 0.958 86 S CA -0.131 58.127 58.200 0.098 0.000 0.943 86 S CB -0.563 62.611 63.200 -0.043 0.000 0.779 86 S HN 0.786 nan 8.310 nan 0.000 0.526 87 D N 0.840 121.348 120.400 0.179 0.000 2.505 87 D HA 0.154 4.794 4.640 -0.000 0.000 0.250 87 D C 0.667 177.015 176.300 0.081 0.000 1.164 87 D CA -0.862 53.239 54.000 0.168 0.000 0.870 87 D CB 0.834 41.700 40.800 0.111 0.000 1.160 87 D HN 0.287 nan 8.370 nan 0.000 0.549 88 I N -0.420 120.161 120.570 0.019 0.000 3.384 88 I HA -0.133 4.036 4.170 -0.000 0.000 0.310 88 I C 0.774 176.701 176.117 -0.316 0.000 1.279 88 I CA 0.099 61.311 61.300 -0.147 0.000 1.283 88 I CB -0.823 37.020 38.000 -0.260 0.000 1.011 88 I HN 0.088 nan 8.210 nan 0.000 0.566 89 T N 1.670 116.079 114.554 -0.242 0.000 2.639 89 T HA -0.078 4.272 4.350 -0.000 0.000 0.261 89 T C 2.184 176.749 174.700 -0.223 0.000 1.053 89 T CA 1.714 63.620 62.100 -0.323 0.000 1.158 89 T CB -0.278 68.545 68.868 -0.075 0.000 0.863 89 T HN 0.624 nan 8.240 nan 0.000 0.413 90 A N 1.280 124.033 122.820 -0.113 0.000 1.972 90 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 90 A C 2.505 180.036 177.584 -0.089 0.000 1.169 90 A CA 2.026 54.014 52.037 -0.081 0.000 0.635 90 A CB -1.253 17.724 19.000 -0.038 0.000 0.810 90 A HN 0.503 nan 8.150 nan 0.000 0.446 91 T N -0.595 113.900 114.554 -0.098 0.000 2.737 91 T HA -0.114 4.235 4.350 -0.000 0.000 0.265 91 T C 1.874 176.476 174.700 -0.163 0.000 1.038 91 T CA 1.485 63.535 62.100 -0.082 0.000 1.144 91 T CB -0.462 68.370 68.868 -0.060 0.000 0.866 91 T HN 0.139 nan 8.240 nan 0.000 0.434 92 V N 2.516 122.254 119.914 -0.293 0.000 2.287 92 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 92 V C 2.473 178.373 176.094 -0.324 0.000 1.053 92 V CA 1.670 63.731 62.300 -0.397 0.000 1.027 92 V CB -0.627 30.846 31.823 -0.584 0.000 0.646 92 V HN 0.447 nan 8.190 nan 0.000 0.447 93 N N -0.585 117.968 118.700 -0.245 0.000 2.069 93 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 93 N C 1.879 177.324 175.510 -0.108 0.000 1.031 93 N CA 1.898 54.851 53.050 -0.162 0.000 0.852 93 N CB -0.991 37.436 38.487 -0.100 0.000 1.018 93 N HN 0.595 nan 8.380 nan 0.000 0.423 94 c N 1.088 119.644 118.600 -0.074 0.000 2.432 94 c HA 0.200 4.770 4.570 -0.000 0.000 0.280 94 c C 2.697 176.739 174.090 -0.079 0.000 1.353 94 c CA 0.793 57.101 56.329 -0.036 0.000 1.766 94 c CB -1.295 41.220 42.510 0.009 0.000 1.924 94 c HN 0.438 nan 8.230 nan 0.000 0.509 95 A N 1.008 123.788 122.820 -0.068 0.000 1.933 95 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 95 A C 2.179 179.772 177.584 0.015 0.000 1.175 95 A CA 1.633 53.700 52.037 0.051 0.000 0.628 95 A CB -0.399 18.577 19.000 -0.041 0.000 0.814 95 A HN 0.626 nan 8.150 nan 0.000 0.444 96 K N 0.110 120.424 120.400 -0.143 0.000 2.032 96 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 96 K C 1.741 178.417 176.600 0.126 0.000 1.048 96 K CA 1.716 57.963 56.287 -0.067 0.000 0.927 96 K CB -0.382 32.018 32.500 -0.166 0.000 0.712 96 K HN 0.367 nan 8.250 nan 0.000 0.441 97 K N 1.283 121.705 120.400 0.036 0.000 2.432 97 K HA 0.147 4.467 4.320 -0.000 0.000 0.196 97 K C 1.778 178.328 176.600 -0.082 0.000 1.038 97 K CA 0.435 56.757 56.287 0.058 0.000 0.986 97 K CB -0.090 32.470 32.500 0.099 0.000 0.782 97 K HN 0.119 nan 8.250 nan 0.000 0.485 98 I N -1.178 119.210 120.570 -0.304 0.000 2.429 98 I HA -0.121 4.049 4.170 -0.000 0.000 0.247 98 I C 1.877 177.835 176.117 -0.265 0.000 1.099 98 I CA 0.408 61.283 61.300 -0.708 0.000 1.422 98 I CB -0.127 37.252 38.000 -1.034 0.000 1.112 98 I HN -0.116 nan 8.210 nan 0.000 0.430 99 V N 0.257 120.193 119.914 0.038 0.000 2.809 99 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 99 V C 2.294 178.476 176.094 0.147 0.000 1.080 99 V CA 1.821 64.215 62.300 0.157 0.000 1.102 99 V CB -0.072 32.012 31.823 0.434 0.000 0.705 99 V HN 0.355 nan 8.190 nan 0.000 0.475 100 S N -0.512 115.276 115.700 0.146 0.000 2.481 100 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 100 S C 1.253 175.901 174.600 0.080 0.000 0.996 100 S CA 1.001 59.270 58.200 0.115 0.000 0.942 100 S CB -0.329 62.950 63.200 0.131 0.000 0.768 100 S HN 0.691 nan 8.310 nan 0.000 0.520 101 D N 0.939 121.380 120.400 0.068 0.000 2.494 101 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 101 D C 1.078 177.401 176.300 0.037 0.000 1.223 101 D CA 0.452 54.500 54.000 0.080 0.000 0.865 101 D CB -0.628 40.270 40.800 0.162 0.000 0.974 101 D HN 0.366 nan 8.370 nan 0.000 0.491 102 G N 1.116 109.936 108.800 0.033 0.000 2.176 102 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.252 102 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.252 102 G C 0.997 175.903 174.900 0.012 0.000 1.024 102 G CA 0.298 45.412 45.100 0.023 0.000 0.755 102 G HN 0.428 nan 8.290 nan 0.000 0.507 103 N N -0.550 118.150 118.700 -0.000 0.000 2.067 103 N HA 0.373 5.113 4.740 -0.000 0.000 0.227 103 N C 1.602 177.099 175.510 -0.021 0.000 1.348 103 N CA 1.777 54.816 53.050 -0.020 0.000 0.879 103 N CB 0.383 38.829 38.487 -0.069 0.000 1.109 103 N HN 1.581 nan 8.380 nan 0.000 0.501 104 G N 1.634 110.434 108.800 0.000 0.000 2.552 104 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.265 104 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.265 104 G C 0.551 175.238 174.900 -0.354 0.000 1.234 104 G CA 0.351 45.439 45.100 -0.021 0.000 0.944 104 G HN 0.236 nan 8.290 nan 0.000 0.568 105 M N 1.012 120.055 119.600 -0.927 0.000 2.568 105 M HA 0.120 4.600 4.480 -0.000 0.000 0.226 105 M C 1.917 177.748 176.300 -0.782 0.000 1.148 105 M CA 0.268 54.866 55.300 -1.170 0.000 1.007 105 M CB -0.242 30.786 32.600 -2.619 0.000 1.651 105 M HN 0.488 nan 8.290 nan 0.000 0.488 106 N N 1.057 119.556 118.700 -0.335 0.000 2.364 106 N HA -0.089 4.650 4.740 -0.000 0.000 0.183 106 N C 1.630 177.112 175.510 -0.046 0.000 1.022 106 N CA 1.198 54.250 53.050 0.004 0.000 0.883 106 N CB -0.059 38.449 38.487 0.035 0.000 0.965 106 N HN 0.365 nan 8.380 nan 0.000 0.438 107 A N -0.457 122.217 122.820 -0.242 0.000 2.125 107 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 107 A C 0.162 177.499 177.584 -0.412 0.000 1.156 107 A CA 0.528 52.312 52.037 -0.421 0.000 0.671 107 A CB -0.219 18.300 19.000 -0.800 0.000 0.794 107 A HN 0.301 nan 8.150 nan 0.000 0.459 108 W N 0.483 121.715 121.300 -0.113 0.000 2.311 108 W HA 0.369 5.028 4.660 -0.000 0.000 0.317 108 W C 0.726 177.298 176.519 0.088 0.000 1.065 108 W CA -0.945 56.387 57.345 -0.022 0.000 1.364 108 W CB 0.817 30.232 29.460 -0.075 0.000 1.233 108 W HN 0.003 nan 8.180 nan 0.000 0.409 109 V N 3.948 123.997 119.914 0.225 0.000 2.231 109 V HA -0.372 3.747 4.120 -0.000 0.000 0.250 109 V C 2.311 178.521 176.094 0.193 0.000 1.058 109 V CA 2.957 65.361 62.300 0.173 0.000 1.022 109 V CB -1.258 30.638 31.823 0.121 0.000 0.640 109 V HN 0.680 nan 8.190 nan 0.000 0.445 110 A N -1.196 121.750 122.820 0.210 0.000 1.930 110 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 110 A C 1.957 179.632 177.584 0.152 0.000 1.175 110 A CA 1.829 53.961 52.037 0.158 0.000 0.627 110 A CB -0.986 18.127 19.000 0.187 0.000 0.815 110 A HN 0.764 nan 8.150 nan 0.000 0.443 111 W N 0.757 122.071 121.300 0.023 0.000 2.321 111 W HA -0.237 4.422 4.660 -0.001 0.000 0.306 111 W C 2.389 178.873 176.519 -0.057 0.000 1.217 111 W CA 2.254 59.564 57.345 -0.059 0.000 1.257 111 W CB -0.113 29.293 29.460 -0.090 0.000 1.145 111 W HN 0.294 nan 8.180 nan 0.000 0.509 112 R N 0.291 120.980 120.500 0.315 0.000 2.066 112 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 112 R C 1.813 178.054 176.300 -0.098 0.000 1.131 112 R CA 2.129 58.308 56.100 0.132 0.000 0.955 112 R CB -0.866 29.588 30.300 0.257 0.000 0.851 112 R HN 0.322 nan 8.270 nan 0.000 0.432 113 N N -0.742 117.924 118.700 -0.056 0.000 2.354 113 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 113 N C 1.209 176.590 175.510 -0.215 0.000 1.021 113 N CA 0.662 53.648 53.050 -0.106 0.000 0.887 113 N CB 0.277 38.734 38.487 -0.050 0.000 0.974 113 N HN 0.085 nan 8.380 nan 0.000 0.437 114 R N -1.231 119.075 120.500 -0.324 0.000 2.469 114 R HA 0.317 4.657 4.340 -0.000 0.000 0.250 114 R C 0.489 176.465 176.300 -0.541 0.000 0.909 114 R CA 0.247 56.020 56.100 -0.545 0.000 1.050 114 R CB 0.120 29.794 30.300 -1.045 0.000 1.256 114 R HN 0.253 nan 8.270 nan 0.000 0.550 115 c N 0.321 118.608 118.600 -0.521 0.000 3.449 115 c HA 0.273 4.843 4.570 -0.000 0.000 0.404 115 c C 1.124 174.778 174.090 -0.726 0.000 1.383 115 c CA -0.594 55.412 56.329 -0.538 0.000 1.936 115 c CB 0.646 42.812 42.510 -0.575 0.000 2.738 115 c HN 0.219 nan 8.230 nan 0.000 0.663 116 K N 1.350 121.179 120.400 -0.951 0.000 2.436 116 K HA 0.352 4.672 4.320 -0.000 0.000 0.275 116 K C 1.088 177.440 176.600 -0.413 0.000 0.999 116 K CA 1.200 56.959 56.287 -0.880 0.000 0.980 116 K CB 0.080 32.139 32.500 -0.736 0.000 0.919 116 K HN 0.481 nan 8.250 nan 0.000 0.484 117 G N 2.392 111.033 108.800 -0.265 0.000 2.283 117 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 117 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 117 G C 0.041 174.868 174.900 -0.121 0.000 1.029 117 G CA 0.945 45.959 45.100 -0.143 0.000 0.840 117 G HN 0.876 nan 8.290 nan 0.000 0.505 118 T N -3.899 110.581 114.554 -0.123 0.000 2.742 118 T HA 0.579 4.929 4.350 -0.000 0.000 0.282 118 T C -0.513 174.168 174.700 -0.031 0.000 1.025 118 T CA 0.057 62.112 62.100 -0.076 0.000 1.020 118 T CB 2.130 70.950 68.868 -0.080 0.000 1.317 118 T HN 0.069 nan 8.240 nan 0.000 0.538 119 D N 1.546 121.942 120.400 -0.008 0.000 2.508 119 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 119 D C 1.657 177.997 176.300 0.067 0.000 1.171 119 D CA -0.375 53.633 54.000 0.013 0.000 1.006 119 D CB 0.064 40.858 40.800 -0.009 0.000 1.073 119 D HN 0.576 nan 8.370 nan 0.000 0.513 120 V N 1.736 121.710 119.914 0.100 0.000 2.867 120 V HA -0.174 3.946 4.120 -0.000 0.000 0.260 120 V C 1.783 178.032 176.094 0.257 0.000 1.099 120 V CA 1.251 63.687 62.300 0.227 0.000 1.122 120 V CB -0.551 31.373 31.823 0.168 0.000 0.708 120 V HN 0.276 nan 8.190 nan 0.000 0.490 121 Q N 0.623 120.507 119.800 0.141 0.000 2.435 121 Q HA 0.267 4.607 4.340 -0.000 0.000 0.207 121 Q C 2.157 178.201 176.000 0.074 0.000 0.956 121 Q CA 1.199 57.076 55.803 0.123 0.000 0.917 121 Q CB -0.547 28.238 28.738 0.078 0.000 0.997 121 Q HN 0.775 nan 8.270 nan 0.000 0.497 122 A N -0.668 122.151 122.820 -0.001 0.000 1.948 122 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 122 A C 1.471 178.904 177.584 -0.251 0.000 1.177 122 A CA 1.325 53.261 52.037 -0.168 0.000 0.636 122 A CB -1.107 17.709 19.000 -0.307 0.000 0.815 122 A HN 0.656 nan 8.150 nan 0.000 0.449 123 W N -0.357 120.992 121.300 0.081 0.000 2.560 123 W HA -0.002 4.657 4.660 -0.000 0.000 0.252 123 W C 1.065 177.638 176.519 0.090 0.000 1.242 123 W CA 0.992 58.401 57.345 0.106 0.000 1.242 123 W CB -0.075 29.468 29.460 0.138 0.000 1.136 123 W HN 0.544 nan 8.180 nan 0.000 0.625 124 I N -2.837 117.838 120.570 0.174 0.000 4.442 124 I HA 0.212 4.382 4.170 -0.000 0.000 0.331 124 I C 0.838 176.986 176.117 0.052 0.000 1.364 124 I CA -0.911 60.462 61.300 0.121 0.000 1.207 124 I CB -0.809 37.266 38.000 0.125 0.000 1.298 124 I HN -0.269 nan 8.210 nan 0.000 0.463 125 R N 2.625 123.132 120.500 0.011 0.000 2.488 125 R HA 0.316 4.656 4.340 -0.000 0.000 0.317 125 R C 1.187 177.479 176.300 -0.013 0.000 0.941 125 R CA 1.411 57.503 56.100 -0.013 0.000 1.076 125 R CB -0.298 29.971 30.300 -0.052 0.000 0.917 125 R HN 0.675 nan 8.270 nan 0.000 0.407 126 G N 2.907 111.707 108.800 -0.001 0.000 2.195 126 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.246 126 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.246 126 G C 0.115 175.023 174.900 0.013 0.000 0.984 126 G CA 0.017 45.118 45.100 0.001 0.000 0.633 126 G HN 0.685 nan 8.290 nan 0.000 0.525 127 c N 2.308 120.922 118.600 0.024 0.000 2.514 127 c HA 0.655 5.225 4.570 -0.000 0.000 0.392 127 c C 1.254 175.358 174.090 0.024 0.000 1.294 127 c CA -0.321 56.026 56.329 0.031 0.000 1.957 127 c CB 0.129 42.667 42.510 0.047 0.000 2.541 127 c HN 0.832 nan 8.230 nan 0.000 0.569 128 R N 3.816 124.327 120.500 0.019 0.000 2.582 128 R HA 0.792 5.132 4.340 -0.000 0.000 0.271 128 R C -1.014 175.294 176.300 0.013 0.000 1.078 128 R CA 0.227 56.335 56.100 0.014 0.000 1.127 128 R CB 0.160 30.466 30.300 0.010 0.000 1.038 128 R HN 0.701 nan 8.270 nan 0.000 0.500 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 129 L CB 0.000 42.067 42.059 0.014 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502