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 2w1y_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 0.000 176.618 176.600 0.030 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 2 V N 5.221 125.137 119.914 0.003 0.000 2.333 2 V HA 0.408 4.521 4.120 -0.011 0.000 0.274 2 V C -0.255 175.874 176.094 0.057 0.000 1.028 2 V CA -0.501 61.862 62.300 0.106 0.000 0.851 2 V CB 0.204 32.086 31.823 0.097 0.000 1.000 2 V HN 0.550 nan 8.190 nan 0.000 0.456 3 F N 2.684 122.668 119.950 0.057 0.000 2.410 3 F HA 0.549 5.079 4.527 0.004 0.000 0.334 3 F C 1.336 177.098 175.800 -0.064 0.000 1.134 3 F CA 0.506 58.479 58.000 -0.044 0.000 1.227 3 F CB 0.781 39.688 39.000 -0.155 0.000 1.194 3 F HN 0.550 nan 8.300 nan 0.000 0.571 4 G N 1.715 110.559 108.800 0.072 0.000 2.572 4 G HA2 0.189 4.142 3.960 -0.011 0.000 0.261 4 G HA3 0.189 4.142 3.960 -0.011 0.000 0.261 4 G C 0.804 175.586 174.900 -0.198 0.000 1.197 4 G CA -0.559 44.547 45.100 0.009 0.000 0.870 4 G HN 0.781 nan 8.290 nan 0.000 0.548 5 R N -0.202 120.179 120.500 -0.197 0.000 2.080 5 R HA -0.121 4.213 4.340 -0.011 0.000 0.236 5 R C 2.380 178.571 176.300 -0.181 0.000 1.137 5 R CA 2.143 58.050 56.100 -0.323 0.000 0.943 5 R CB -0.695 29.674 30.300 0.115 0.000 0.846 5 R HN 0.533 nan 8.270 nan 0.000 0.431 6 c N 0.708 119.280 118.600 -0.047 0.000 2.440 6 c HA -0.020 4.544 4.570 -0.011 0.000 0.278 6 c C 2.539 176.619 174.090 -0.017 0.000 1.295 6 c CA 0.689 57.008 56.329 -0.015 0.000 1.738 6 c CB -0.780 41.737 42.510 0.012 0.000 1.987 6 c HN 0.654 nan 8.230 nan 0.000 0.492 7 E N 0.618 120.822 120.200 0.007 0.000 2.058 7 E HA -0.258 4.086 4.350 -0.011 0.000 0.194 7 E C 2.042 178.718 176.600 0.127 0.000 0.997 7 E CA 1.241 57.699 56.400 0.097 0.000 0.801 7 E CB -0.189 29.598 29.700 0.144 0.000 0.746 7 E HN 0.503 nan 8.360 nan 0.000 0.450 8 L N 0.853 122.062 121.223 -0.023 0.000 2.056 8 L HA -0.082 4.251 4.340 -0.011 0.000 0.207 8 L C 2.300 179.014 176.870 -0.261 0.000 1.078 8 L CA 2.113 56.729 54.840 -0.373 0.000 0.749 8 L CB -0.793 40.863 42.059 -0.671 0.000 0.901 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.307 122.415 122.820 -0.163 0.000 1.892 9 A HA -0.247 4.067 4.320 -0.011 0.000 0.218 9 A C 2.471 180.027 177.584 -0.046 0.000 1.188 9 A CA 2.371 54.366 52.037 -0.070 0.000 0.631 9 A CB -1.333 17.662 19.000 -0.009 0.000 0.822 9 A HN 0.593 nan 8.150 nan 0.000 0.447 10 A N -0.431 122.375 122.820 -0.024 0.000 1.877 10 A HA 0.153 4.466 4.320 -0.011 0.000 0.216 10 A C 2.537 180.125 177.584 0.006 0.000 1.186 10 A CA 2.288 54.325 52.037 0.000 0.000 0.620 10 A CB -1.075 17.938 19.000 0.021 0.000 0.822 10 A HN 1.148 nan 8.150 nan 0.000 0.443 11 A N -0.650 122.176 122.820 0.010 0.000 1.902 11 A HA -0.106 4.208 4.320 -0.011 0.000 0.217 11 A C 2.276 179.893 177.584 0.056 0.000 1.181 11 A CA 1.816 53.893 52.037 0.067 0.000 0.623 11 A CB -0.537 18.470 19.000 0.012 0.000 0.818 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.855 118.680 119.600 -0.109 0.000 2.086 12 M HA -0.162 4.312 4.480 -0.011 0.000 0.261 12 M C 2.300 178.536 176.300 -0.106 0.000 1.067 12 M CA 2.114 57.315 55.300 -0.165 0.000 1.116 12 M CB -0.318 32.151 32.600 -0.218 0.000 1.348 12 M HN 0.488 nan 8.290 nan 0.000 0.407 13 K N 0.431 120.794 120.400 -0.061 0.000 2.032 13 K HA -0.197 4.117 4.320 -0.011 0.000 0.209 13 K C 2.187 178.760 176.600 -0.045 0.000 1.048 13 K CA 1.422 57.685 56.287 -0.039 0.000 0.927 13 K CB -0.158 32.334 32.500 -0.013 0.000 0.712 13 K HN 0.148 nan 8.250 nan 0.000 0.441 14 R N -0.190 120.284 120.500 -0.043 0.000 2.105 14 R HA -0.149 4.185 4.340 -0.011 0.000 0.239 14 R C 0.976 177.147 176.300 -0.215 0.000 1.135 14 R CA 1.846 57.874 56.100 -0.120 0.000 0.967 14 R CB -0.179 30.038 30.300 -0.139 0.000 0.861 14 R HN 0.421 nan 8.270 nan 0.000 0.442 15 H N -1.641 117.358 119.070 -0.118 0.000 2.524 15 H HA 0.210 4.758 4.556 -0.012 0.000 0.280 15 H C 0.786 176.008 175.328 -0.177 0.000 1.018 15 H CA 0.629 56.591 56.048 -0.145 0.000 1.165 15 H CB 0.737 30.392 29.762 -0.179 0.000 1.411 15 H HN 0.526 nan 8.280 nan 0.000 0.569 16 G N 0.604 109.362 108.800 -0.069 0.000 2.147 16 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.244 16 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.244 16 G C 0.910 175.748 174.900 -0.105 0.000 1.005 16 G CA 0.440 45.505 45.100 -0.057 0.000 0.713 16 G HN 0.363 nan 8.290 nan 0.000 0.515 17 L N 1.011 122.087 121.223 -0.246 0.000 2.341 17 L HA 0.285 4.618 4.340 -0.011 0.000 0.214 17 L C 1.402 178.133 176.870 -0.233 0.000 1.115 17 L CA 1.178 55.718 54.840 -0.500 0.000 0.820 17 L CB -0.100 41.421 42.059 -0.897 0.000 0.944 17 L HN 0.500 nan 8.230 nan 0.000 0.452 18 D N -0.752 119.616 120.400 -0.052 0.000 2.382 18 D HA -0.046 4.588 4.640 -0.011 0.000 0.259 18 D C 0.761 177.157 176.300 0.159 0.000 1.224 18 D CA 0.284 54.342 54.000 0.096 0.000 0.894 18 D CB 0.086 40.924 40.800 0.063 0.000 1.127 18 D HN 0.151 nan 8.370 nan 0.000 0.487 19 N N 1.738 120.592 118.700 0.256 0.000 2.778 19 N HA -0.289 4.444 4.740 -0.011 0.000 0.249 19 N C -0.919 174.733 175.510 0.237 0.000 1.069 19 N CA 0.438 53.623 53.050 0.225 0.000 0.831 19 N CB -1.478 37.076 38.487 0.112 0.000 1.142 19 N HN 0.652 nan 8.380 nan 0.000 0.573 20 Y N 2.192 122.620 120.300 0.213 0.000 2.632 20 Y HA -0.026 4.519 4.550 -0.010 0.000 0.329 20 Y C 1.389 177.489 175.900 0.334 0.000 1.174 20 Y CA 0.622 58.830 58.100 0.180 0.000 1.469 20 Y CB 0.427 38.897 38.460 0.017 0.000 1.242 20 Y HN 0.045 nan 8.280 nan 0.000 0.540 21 R N 3.838 124.181 120.500 -0.263 0.000 3.741 21 R HA -0.230 4.103 4.340 -0.011 0.000 0.292 21 R C 0.980 177.295 176.300 0.025 0.000 1.176 21 R CA 1.078 57.160 56.100 -0.031 0.000 0.794 21 R CB -2.139 28.295 30.300 0.224 0.000 1.213 21 R HN 1.423 nan 8.270 nan 0.000 0.494 22 G N -1.464 107.326 108.800 -0.017 0.000 2.157 22 G HA2 -0.358 3.595 3.960 -0.011 0.000 0.248 22 G HA3 -0.358 3.595 3.960 -0.011 0.000 0.248 22 G C -0.257 174.511 174.900 -0.220 0.000 0.979 22 G CA 0.368 45.383 45.100 -0.141 0.000 0.650 22 G HN 0.360 nan 8.290 nan 0.000 0.529 23 Y N 2.501 122.871 120.300 0.117 0.000 2.454 23 Y HA 0.516 5.060 4.550 -0.010 0.000 0.345 23 Y C 1.294 177.309 175.900 0.190 0.000 0.970 23 Y CA -0.242 57.889 58.100 0.052 0.000 1.204 23 Y CB 1.005 39.340 38.460 -0.208 0.000 1.122 23 Y HN 0.394 nan 8.280 nan 0.000 0.514 24 S N 2.437 118.272 115.700 0.224 0.000 2.569 24 S HA -0.063 4.400 4.470 -0.011 0.000 0.274 24 S C 1.243 176.035 174.600 0.321 0.000 1.353 24 S CA -0.707 57.630 58.200 0.228 0.000 1.023 24 S CB 0.687 63.980 63.200 0.155 0.000 0.876 24 S HN 0.773 nan 8.310 nan 0.000 0.540 25 L N 2.979 124.378 121.223 0.294 0.000 2.043 25 L HA 0.036 4.370 4.340 -0.011 0.000 0.212 25 L C 2.445 179.474 176.870 0.265 0.000 1.075 25 L CA 2.529 57.552 54.840 0.305 0.000 0.752 25 L CB -1.515 40.649 42.059 0.175 0.000 0.891 25 L HN 1.007 nan 8.230 nan 0.000 0.432 26 G N -0.953 107.984 108.800 0.227 0.000 2.450 26 G HA2 -0.311 3.643 3.960 -0.011 0.000 0.220 26 G HA3 -0.311 3.643 3.960 -0.011 0.000 0.220 26 G C 1.484 176.502 174.900 0.196 0.000 1.130 26 G CA 0.824 46.080 45.100 0.260 0.000 0.760 26 G HN 0.499 nan 8.290 nan 0.000 0.557 27 N N 0.253 119.041 118.700 0.147 0.000 2.104 27 N HA -0.132 4.601 4.740 -0.011 0.000 0.190 27 N C 1.999 177.391 175.510 -0.197 0.000 1.024 27 N CA 1.359 54.440 53.050 0.052 0.000 0.853 27 N CB -0.299 38.172 38.487 -0.028 0.000 1.008 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.176 122.420 121.300 -0.093 0.000 2.381 28 W HA -0.042 4.612 4.660 -0.011 0.000 0.301 28 W C 2.390 178.766 176.519 -0.239 0.000 1.205 28 W CA 0.106 57.299 57.345 -0.253 0.000 1.285 28 W CB -0.721 28.599 29.460 -0.233 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.438 119.503 119.914 0.047 0.000 2.358 29 V HA -0.331 3.783 4.120 -0.011 0.000 0.246 29 V C 2.185 178.063 176.094 -0.361 0.000 1.047 29 V CA 1.700 63.971 62.300 -0.049 0.000 1.035 29 V CB -1.220 30.640 31.823 0.061 0.000 0.658 29 V HN 0.431 nan 8.190 nan 0.000 0.452 30 c N 0.446 118.670 118.600 -0.627 0.000 2.432 30 c HA -0.124 4.440 4.570 -0.011 0.000 0.277 30 c C 3.115 176.860 174.090 -0.575 0.000 1.249 30 c CA 0.963 56.625 56.329 -1.112 0.000 1.725 30 c CB -1.209 40.943 42.510 -0.598 0.000 2.028 30 c HN 0.584 nan 8.230 nan 0.000 0.477 31 A N 0.487 123.162 122.820 -0.243 0.000 1.883 31 A HA 0.029 4.343 4.320 -0.011 0.000 0.217 31 A C 2.502 179.953 177.584 -0.221 0.000 1.186 31 A CA 2.530 54.472 52.037 -0.158 0.000 0.624 31 A CB -1.313 17.468 19.000 -0.365 0.000 0.822 31 A HN 0.901 nan 8.150 nan 0.000 0.444 32 A N -0.218 122.469 122.820 -0.221 0.000 1.902 32 A HA -0.179 4.135 4.320 -0.011 0.000 0.217 32 A C 2.060 179.462 177.584 -0.303 0.000 1.181 32 A CA 2.498 54.459 52.037 -0.125 0.000 0.623 32 A CB -0.443 18.577 19.000 0.034 0.000 0.818 32 A HN 0.490 nan 8.150 nan 0.000 0.443 33 K N -0.453 119.546 120.400 -0.669 0.000 2.009 33 K HA -0.136 4.178 4.320 -0.011 0.000 0.210 33 K C 1.284 177.364 176.600 -0.867 0.000 1.049 33 K CA 2.024 57.504 56.287 -1.346 0.000 0.929 33 K CB -0.673 30.725 32.500 -1.838 0.000 0.714 33 K HN 0.377 nan 8.250 nan 0.000 0.440 34 F N 1.095 120.834 119.950 -0.351 0.000 2.512 34 F HA 0.142 4.664 4.527 -0.009 0.000 0.296 34 F C 2.077 177.810 175.800 -0.111 0.000 1.110 34 F CA 0.498 58.383 58.000 -0.191 0.000 1.446 34 F CB -0.148 38.770 39.000 -0.135 0.000 1.092 34 F HN 0.076 nan 8.300 nan 0.000 0.554 35 E N -0.133 120.089 120.200 0.038 0.000 2.076 35 E HA -0.081 4.263 4.350 -0.011 0.000 0.190 35 E C 1.953 178.570 176.600 0.027 0.000 0.979 35 E CA 1.695 58.136 56.400 0.068 0.000 0.807 35 E CB -0.297 29.454 29.700 0.085 0.000 0.761 35 E HN 0.409 nan 8.360 nan 0.000 0.454 36 S N -0.896 114.782 115.700 -0.038 0.000 2.817 36 S HA 0.088 4.552 4.470 -0.011 0.000 0.262 36 S C 0.476 175.039 174.600 -0.062 0.000 1.051 36 S CA 0.187 58.378 58.200 -0.014 0.000 1.185 36 S CB 0.192 63.412 63.200 0.033 0.000 1.152 36 S HN 0.064 nan 8.310 nan 0.000 0.653 37 N N 1.250 119.822 118.700 -0.214 0.000 2.708 37 N HA -0.231 4.503 4.740 -0.011 0.000 0.249 37 N C -0.418 174.964 175.510 -0.214 0.000 1.097 37 N CA 0.979 53.819 53.050 -0.350 0.000 0.710 37 N CB -2.307 36.093 38.487 -0.146 0.000 1.032 37 N HN 0.620 nan 8.380 nan 0.000 0.551 38 F N -4.039 115.896 119.950 -0.026 0.000 2.884 38 F HA -0.257 4.263 4.527 -0.012 0.000 0.294 38 F C 0.772 176.642 175.800 0.117 0.000 0.723 38 F CA 0.602 58.619 58.000 0.029 0.000 1.294 38 F CB -2.132 36.911 39.000 0.071 0.000 1.551 38 F HN 0.386 nan 8.300 nan 0.000 0.363 39 N N 1.072 119.904 118.700 0.219 0.000 2.426 39 N HA 0.270 5.004 4.740 -0.011 0.000 0.257 39 N C 1.230 176.837 175.510 0.161 0.000 1.002 39 N CA 0.691 53.847 53.050 0.176 0.000 0.942 39 N CB 1.235 39.785 38.487 0.105 0.000 1.112 39 N HN 0.238 nan 8.380 nan 0.000 0.499 40 T N 0.773 115.442 114.554 0.192 0.000 2.962 40 T HA -0.123 4.220 4.350 -0.011 0.000 0.270 40 T C 0.965 175.739 174.700 0.123 0.000 1.088 40 T CA 1.187 63.385 62.100 0.162 0.000 1.127 40 T CB -0.059 68.921 68.868 0.185 0.000 0.883 40 T HN 0.581 nan 8.240 nan 0.000 0.493 41 Q N 0.831 120.694 119.800 0.106 0.000 2.360 41 Q HA 0.460 4.793 4.340 -0.011 0.000 0.202 41 Q C 0.816 176.864 176.000 0.081 0.000 0.915 41 Q CA -0.166 55.693 55.803 0.092 0.000 0.943 41 Q CB 0.140 28.921 28.738 0.072 0.000 1.064 41 Q HN 0.689 nan 8.270 nan 0.000 0.511 42 A N 1.991 124.855 122.820 0.074 0.000 2.520 42 A HA 0.251 4.565 4.320 -0.011 0.000 0.245 42 A C 0.425 178.017 177.584 0.013 0.000 1.072 42 A CA 0.329 52.392 52.037 0.043 0.000 0.761 42 A CB 0.071 19.098 19.000 0.044 0.000 1.004 42 A HN 0.235 nan 8.150 nan 0.000 0.499 43 T N 0.579 115.108 114.554 -0.042 0.000 2.912 43 T HA 0.703 5.046 4.350 -0.011 0.000 0.299 43 T C -0.953 173.662 174.700 -0.142 0.000 1.052 43 T CA -1.067 60.932 62.100 -0.170 0.000 0.996 43 T CB 1.541 70.289 68.868 -0.199 0.000 1.070 43 T HN 0.569 nan 8.240 nan 0.000 0.465 44 N N 1.112 119.700 118.700 -0.187 0.000 2.425 44 N HA 0.362 5.095 4.740 -0.011 0.000 0.289 44 N C -1.210 174.226 175.510 -0.123 0.000 1.074 44 N CA -0.742 52.243 53.050 -0.108 0.000 0.905 44 N CB 2.957 41.413 38.487 -0.053 0.000 1.586 44 N HN 0.601 nan 8.380 nan 0.000 0.490 45 R N 1.138 121.588 120.500 -0.084 0.000 2.438 45 R HA 0.254 4.587 4.340 -0.011 0.000 0.287 45 R C -0.332 175.947 176.300 -0.035 0.000 1.077 45 R CA -0.008 56.054 56.100 -0.064 0.000 1.034 45 R CB 0.242 30.518 30.300 -0.041 0.000 0.993 45 R HN 0.541 nan 8.270 nan 0.000 0.459 46 N N 0.122 118.808 118.700 -0.023 0.000 2.495 46 N HA 0.093 4.827 4.740 -0.011 0.000 0.280 46 N C 0.656 176.163 175.510 -0.005 0.000 1.168 46 N CA -0.081 52.966 53.050 -0.005 0.000 0.978 46 N CB 1.356 39.848 38.487 0.008 0.000 1.191 46 N HN 0.740 nan 8.380 nan 0.000 0.497 47 T N -2.418 112.136 114.554 -0.000 0.000 2.849 47 T HA -0.226 4.117 4.350 -0.011 0.000 0.270 47 T C 1.127 175.824 174.700 -0.005 0.000 1.066 47 T CA 1.437 63.535 62.100 -0.002 0.000 1.130 47 T CB -0.340 68.529 68.868 0.002 0.000 0.864 47 T HN 0.697 nan 8.240 nan 0.000 0.481 48 D N 1.133 121.529 120.400 -0.005 0.000 2.363 48 D HA 0.198 4.831 4.640 -0.011 0.000 0.226 48 D C 1.699 177.985 176.300 -0.022 0.000 1.020 48 D CA 0.694 54.685 54.000 -0.014 0.000 0.892 48 D CB -0.795 39.996 40.800 -0.015 0.000 0.900 48 D HN 0.650 nan 8.370 nan 0.000 0.531 49 G N -0.001 108.789 108.800 -0.017 0.000 2.195 49 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.246 49 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.246 49 G C 0.506 175.399 174.900 -0.012 0.000 0.984 49 G CA 0.489 45.579 45.100 -0.016 0.000 0.633 49 G HN 0.818 nan 8.290 nan 0.000 0.525 50 S N -0.469 115.222 115.700 -0.015 0.000 2.617 50 S HA 0.713 5.176 4.470 -0.011 0.000 0.259 50 S C 0.080 174.688 174.600 0.013 0.000 1.301 50 S CA 0.759 58.962 58.200 0.005 0.000 0.984 50 S CB 1.819 65.017 63.200 -0.004 0.000 0.954 50 S HN 0.736 nan 8.310 nan 0.000 0.572 51 T N 1.002 115.585 114.554 0.047 0.000 2.900 51 T HA 0.498 4.841 4.350 -0.011 0.000 0.295 51 T C -1.649 172.980 174.700 -0.118 0.000 1.044 51 T CA -0.660 61.379 62.100 -0.102 0.000 0.995 51 T CB 1.507 70.242 68.868 -0.222 0.000 1.072 51 T HN 0.604 nan 8.240 nan 0.000 0.473 52 D N 1.243 121.507 120.400 -0.227 0.000 2.168 52 D HA 0.474 5.108 4.640 -0.011 0.000 0.246 52 D C -1.021 175.099 176.300 -0.300 0.000 1.050 52 D CA -0.006 53.944 54.000 -0.083 0.000 0.857 52 D CB 0.941 41.746 40.800 0.009 0.000 1.169 52 D HN 0.396 nan 8.370 nan 0.000 0.453 53 Y N 0.470 120.828 120.300 0.096 0.000 2.376 53 Y HA 0.538 5.081 4.550 -0.012 0.000 0.340 53 Y C 1.063 177.014 175.900 0.085 0.000 0.965 53 Y CA -0.400 57.748 58.100 0.082 0.000 1.078 53 Y CB 2.117 40.622 38.460 0.075 0.000 1.193 53 Y HN 0.628 nan 8.280 nan 0.000 0.452 54 G N 1.637 110.559 108.800 0.203 0.000 2.698 54 G HA2 -0.251 3.703 3.960 -0.011 0.000 0.225 54 G HA3 -0.251 3.703 3.960 -0.011 0.000 0.225 54 G C 0.707 175.675 174.900 0.114 0.000 1.345 54 G CA -0.245 44.948 45.100 0.154 0.000 0.871 54 G HN 1.052 nan 8.290 nan 0.000 0.540 55 I N -2.100 118.520 120.570 0.084 0.000 2.423 55 I HA 0.083 4.246 4.170 -0.011 0.000 0.254 55 I C 2.009 178.149 176.117 0.037 0.000 1.151 55 I CA 1.798 63.129 61.300 0.053 0.000 1.421 55 I CB -0.304 37.687 38.000 -0.015 0.000 1.079 55 I HN 0.290 nan 8.210 nan 0.000 0.431 56 L N 0.744 122.011 121.223 0.073 0.000 2.857 56 L HA 0.251 4.585 4.340 -0.011 0.000 0.249 56 L C 0.098 177.169 176.870 0.334 0.000 1.172 56 L CA -0.135 54.785 54.840 0.133 0.000 0.980 56 L CB 0.054 42.169 42.059 0.093 0.000 1.299 56 L HN 0.221 nan 8.230 nan 0.000 0.535 57 Q N 0.902 120.842 119.800 0.233 0.000 2.452 57 Q HA -0.185 4.148 4.340 -0.011 0.000 0.318 57 Q C -0.123 176.033 176.000 0.258 0.000 1.386 57 Q CA 0.930 56.865 55.803 0.220 0.000 0.872 57 Q CB -1.711 27.143 28.738 0.193 0.000 1.151 57 Q HN 0.502 nan 8.270 nan 0.000 0.417 58 I N 0.981 121.716 120.570 0.274 0.000 2.556 58 I HA 0.018 4.181 4.170 -0.011 0.000 0.284 58 I C 1.175 177.495 176.117 0.339 0.000 1.114 58 I CA 0.242 61.691 61.300 0.248 0.000 1.418 58 I CB 0.498 38.622 38.000 0.207 0.000 1.394 58 I HN 0.186 nan 8.210 nan 0.000 0.552 59 N N 3.055 121.987 118.700 0.386 0.000 2.479 59 N HA 0.070 4.804 4.740 -0.011 0.000 0.285 59 N C 1.026 176.743 175.510 0.345 0.000 1.075 59 N CA -0.375 52.883 53.050 0.347 0.000 0.967 59 N CB 0.979 39.654 38.487 0.313 0.000 1.137 59 N HN 0.675 nan 8.380 nan 0.000 0.472 60 S N 2.970 118.834 115.700 0.273 0.000 2.555 60 S HA -0.053 4.410 4.470 -0.011 0.000 0.230 60 S C 1.798 176.385 174.600 -0.022 0.000 0.978 60 S CA 0.027 58.325 58.200 0.163 0.000 0.934 60 S CB -0.055 63.278 63.200 0.222 0.000 0.766 60 S HN 0.567 nan 8.310 nan 0.000 0.533 61 R N 0.275 120.722 120.500 -0.087 0.000 2.092 61 R HA 0.021 4.355 4.340 -0.011 0.000 0.231 61 R C 0.794 176.628 176.300 -0.777 0.000 1.119 61 R CA 1.467 57.327 56.100 -0.400 0.000 0.970 61 R CB -0.431 29.669 30.300 -0.333 0.000 0.864 61 R HN 0.684 nan 8.270 nan 0.000 0.440 62 W N -2.842 118.254 121.300 -0.340 0.000 3.097 62 W HA 0.150 4.803 4.660 -0.011 0.000 0.245 62 W C 1.421 177.501 176.519 -0.731 0.000 1.120 62 W CA -0.614 56.278 57.345 -0.755 0.000 1.468 62 W CB -0.232 28.379 29.460 -1.415 0.000 0.851 62 W HN -0.015 nan 8.180 nan 0.000 0.692 63 W N -0.291 121.121 121.300 0.186 0.000 2.842 63 W HA 0.272 4.926 4.660 -0.011 0.000 0.267 63 W C 0.714 177.264 176.519 0.052 0.000 1.219 63 W CA -0.003 57.413 57.345 0.118 0.000 1.458 63 W CB -0.086 29.433 29.460 0.098 0.000 1.006 63 W HN -0.314 nan 8.180 nan 0.000 0.603 64 c N -0.571 118.146 118.600 0.197 0.000 3.080 64 c HA 0.675 5.238 4.570 -0.011 0.000 0.307 64 c C -0.580 173.502 174.090 -0.014 0.000 1.311 64 c CA -1.353 55.016 56.329 0.067 0.000 1.533 64 c CB 0.966 43.483 42.510 0.012 0.000 1.970 64 c HN 0.167 nan 8.230 nan 0.000 0.467 65 N N 0.857 119.526 118.700 -0.053 0.000 2.422 65 N HA 0.452 5.186 4.740 -0.011 0.000 0.266 65 N C 0.197 175.643 175.510 -0.106 0.000 1.007 65 N CA -0.032 52.979 53.050 -0.065 0.000 0.941 65 N CB 1.004 39.462 38.487 -0.049 0.000 1.115 65 N HN 0.856 nan 8.380 nan 0.000 0.492 66 D N 2.213 122.567 120.400 -0.076 0.000 2.433 66 D HA 0.186 4.820 4.640 -0.011 0.000 0.211 66 D C 1.084 177.375 176.300 -0.014 0.000 1.114 66 D CA 0.235 54.199 54.000 -0.061 0.000 0.837 66 D CB -0.323 40.482 40.800 0.009 0.000 0.984 66 D HN 0.685 nan 8.370 nan 0.000 0.505 67 G N 1.987 110.774 108.800 -0.022 0.000 2.168 67 G HA2 -0.380 3.574 3.960 -0.011 0.000 0.263 67 G HA3 -0.380 3.574 3.960 -0.011 0.000 0.263 67 G C 0.840 175.734 174.900 -0.009 0.000 0.977 67 G CA 0.540 45.630 45.100 -0.017 0.000 0.659 67 G HN 0.675 nan 8.290 nan 0.000 0.533 68 R N -1.137 119.363 120.500 0.001 0.000 2.592 68 R HA 0.397 4.731 4.340 -0.011 0.000 0.439 68 R C -0.362 175.934 176.300 -0.006 0.000 0.995 68 R CA 0.244 56.345 56.100 0.003 0.000 1.141 68 R CB -0.006 30.306 30.300 0.021 0.000 1.495 68 R HN 0.144 nan 8.270 nan 0.000 0.579 69 T N 2.881 117.421 114.554 -0.024 0.000 3.154 69 T HA 0.337 4.681 4.350 -0.011 0.000 0.381 69 T C -2.653 171.996 174.700 -0.086 0.000 1.368 69 T CA -1.530 60.540 62.100 -0.050 0.000 1.155 69 T CB 1.509 70.345 68.868 -0.052 0.000 1.120 69 T HN 0.023 nan 8.240 nan 0.000 0.570 70 P HA 0.276 nan 4.420 nan 0.000 0.263 70 P C 1.103 178.331 177.300 -0.120 0.000 1.195 70 P CA 0.981 64.031 63.100 -0.083 0.000 0.762 70 P CB 0.350 32.013 31.700 -0.063 0.000 0.799 71 G N 1.832 110.552 108.800 -0.133 0.000 2.176 71 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.232 71 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.232 71 G C 0.388 175.133 174.900 -0.259 0.000 0.986 71 G CA 0.181 45.183 45.100 -0.164 0.000 0.643 71 G HN 0.755 nan 8.290 nan 0.000 0.522 72 S N -0.159 115.378 115.700 -0.271 0.000 2.681 72 S HA 0.865 5.329 4.470 -0.011 0.000 0.270 72 S C 0.595 174.993 174.600 -0.336 0.000 1.209 72 S CA -0.564 57.395 58.200 -0.402 0.000 0.988 72 S CB 1.860 64.873 63.200 -0.312 0.000 1.006 72 S HN 0.504 nan 8.310 nan 0.000 0.558 73 R N 0.311 120.576 120.500 -0.393 0.000 2.944 73 R HA 0.495 4.828 4.340 -0.011 0.000 0.233 73 R C -0.772 175.449 176.300 -0.132 0.000 1.346 73 R CA -0.817 55.163 56.100 -0.200 0.000 1.082 73 R CB 0.040 30.279 30.300 -0.102 0.000 1.434 73 R HN 0.778 nan 8.270 nan 0.000 0.510 74 N N 0.780 119.447 118.700 -0.054 0.000 2.687 74 N HA 0.159 4.893 4.740 -0.011 0.000 0.275 74 N C 0.113 175.655 175.510 0.054 0.000 1.789 74 N CA -0.004 53.047 53.050 0.003 0.000 0.806 74 N CB 0.077 38.560 38.487 -0.007 0.000 1.256 74 N HN 0.524 nan 8.380 nan 0.000 0.500 75 L N -0.674 120.595 121.223 0.076 0.000 2.376 75 L HA 0.009 4.343 4.340 -0.011 0.000 0.219 75 L C 1.263 178.280 176.870 0.245 0.000 1.133 75 L CA 0.723 55.646 54.840 0.139 0.000 0.816 75 L CB -0.081 42.009 42.059 0.051 0.000 0.933 75 L HN 0.447 nan 8.230 nan 0.000 0.449 76 c N -0.161 118.604 118.600 0.276 0.000 2.697 76 c HA 0.131 4.694 4.570 -0.011 0.000 0.267 76 c C 1.016 175.171 174.090 0.107 0.000 1.278 76 c CA -0.629 55.818 56.329 0.198 0.000 1.708 76 c CB -1.326 41.303 42.510 0.198 0.000 1.860 76 c HN 0.601 nan 8.230 nan 0.000 0.589 77 N N 1.681 120.433 118.700 0.087 0.000 2.725 77 N HA -0.182 4.551 4.740 -0.011 0.000 0.251 77 N C -0.577 174.950 175.510 0.028 0.000 1.031 77 N CA 1.469 54.547 53.050 0.047 0.000 0.720 77 N CB -1.340 37.171 38.487 0.041 0.000 0.930 77 N HN 0.750 nan 8.380 nan 0.000 0.543 78 I N -4.087 116.498 120.570 0.024 0.000 2.894 78 I HA 0.616 4.780 4.170 -0.011 0.000 0.302 78 I C -2.722 173.377 176.117 -0.029 0.000 1.188 78 I CA -2.366 58.934 61.300 -0.000 0.000 1.014 78 I CB 2.811 40.812 38.000 0.002 0.000 1.242 78 I HN -0.296 nan 8.210 nan 0.000 0.430 79 P HA 0.124 nan 4.420 nan 0.000 0.271 79 P C 0.536 177.743 177.300 -0.156 0.000 1.216 79 P CA -0.132 62.913 63.100 -0.091 0.000 0.771 79 P CB 1.121 32.778 31.700 -0.072 0.000 0.864 80 c N 1.898 120.324 118.600 -0.290 0.000 2.411 80 c HA -0.142 4.422 4.570 -0.011 0.000 0.279 80 c C 2.974 176.792 174.090 -0.453 0.000 1.288 80 c CA 1.752 57.744 56.329 -0.562 0.000 1.764 80 c CB -1.886 39.811 42.510 -1.356 0.000 1.974 80 c HN 0.722 nan 8.230 nan 0.000 0.498 81 S N 2.098 117.627 115.700 -0.285 0.000 2.402 81 S HA -0.180 4.284 4.470 -0.011 0.000 0.233 81 S C 1.915 176.487 174.600 -0.047 0.000 1.030 81 S CA 1.492 59.629 58.200 -0.104 0.000 1.003 81 S CB -0.550 62.618 63.200 -0.054 0.000 0.813 81 S HN 0.667 nan 8.310 nan 0.000 0.477 82 A N 1.497 124.281 122.820 -0.060 0.000 2.070 82 A HA 0.211 4.524 4.320 -0.011 0.000 0.220 82 A C 2.138 179.718 177.584 -0.008 0.000 1.159 82 A CA 1.093 53.114 52.037 -0.026 0.000 0.656 82 A CB -0.708 18.275 19.000 -0.028 0.000 0.800 82 A HN 0.598 nan 8.150 nan 0.000 0.453 83 L N -0.795 120.424 121.223 -0.006 0.000 2.599 83 L HA 0.095 4.429 4.340 -0.011 0.000 0.230 83 L C 1.246 178.167 176.870 0.085 0.000 1.141 83 L CA 0.195 55.060 54.840 0.042 0.000 0.877 83 L CB -0.080 42.023 42.059 0.073 0.000 1.009 83 L HN 0.370 nan 8.230 nan 0.000 0.447 84 L N -1.835 119.437 121.223 0.082 0.000 2.693 84 L HA 0.163 4.496 4.340 -0.011 0.000 0.235 84 L C 1.235 178.150 176.870 0.076 0.000 1.127 84 L CA -0.173 54.729 54.840 0.103 0.000 0.914 84 L CB 0.298 42.431 42.059 0.124 0.000 1.193 84 L HN 0.042 nan 8.230 nan 0.000 0.502 85 S N 0.205 115.937 115.700 0.055 0.000 2.573 85 S HA -0.022 4.442 4.470 -0.011 0.000 0.277 85 S C 1.589 176.232 174.600 0.071 0.000 1.346 85 S CA 0.276 58.504 58.200 0.047 0.000 1.034 85 S CB 1.044 64.261 63.200 0.027 0.000 0.879 85 S HN 0.428 nan 8.310 nan 0.000 0.528 86 S N 2.212 117.948 115.700 0.061 0.000 2.419 86 S HA -0.088 4.376 4.470 -0.011 0.000 0.233 86 S C 0.573 175.250 174.600 0.128 0.000 1.016 86 S CA 0.698 58.944 58.200 0.076 0.000 0.974 86 S CB -0.332 62.873 63.200 0.008 0.000 0.786 86 S HN 0.819 nan 8.310 nan 0.000 0.492 87 D N 1.879 122.327 120.400 0.080 0.000 2.295 87 D HA 0.144 4.778 4.640 -0.011 0.000 0.248 87 D C 1.086 177.382 176.300 -0.006 0.000 1.154 87 D CA -0.425 53.615 54.000 0.066 0.000 0.857 87 D CB 0.971 41.799 40.800 0.047 0.000 1.117 87 D HN 0.498 nan 8.370 nan 0.000 0.468 88 I N 1.181 121.691 120.570 -0.101 0.000 3.646 88 I HA -0.028 4.135 4.170 -0.011 0.000 0.301 88 I C 1.244 177.144 176.117 -0.362 0.000 1.276 88 I CA -0.199 60.957 61.300 -0.241 0.000 1.254 88 I CB -0.117 37.670 38.000 -0.356 0.000 1.020 88 I HN 0.104 nan 8.210 nan 0.000 0.473 89 T N 1.927 116.283 114.554 -0.330 0.000 2.635 89 T HA -0.225 4.119 4.350 -0.011 0.000 0.267 89 T C 2.166 176.774 174.700 -0.154 0.000 1.040 89 T CA 2.164 64.116 62.100 -0.246 0.000 1.156 89 T CB -0.298 68.556 68.868 -0.024 0.000 0.863 89 T HN 0.653 nan 8.240 nan 0.000 0.430 90 A N 1.183 123.945 122.820 -0.097 0.000 1.902 90 A HA -0.113 4.201 4.320 -0.011 0.000 0.217 90 A C 2.644 180.180 177.584 -0.080 0.000 1.181 90 A CA 2.090 54.088 52.037 -0.065 0.000 0.623 90 A CB -0.953 18.027 19.000 -0.034 0.000 0.818 90 A HN 0.444 nan 8.150 nan 0.000 0.443 91 S N -0.585 115.058 115.700 -0.095 0.000 2.368 91 S HA -0.128 4.336 4.470 -0.011 0.000 0.225 91 S C 1.909 176.413 174.600 -0.160 0.000 1.030 91 S CA 1.447 59.594 58.200 -0.088 0.000 0.999 91 S CB -0.433 62.721 63.200 -0.077 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.798 122.562 119.914 -0.250 0.000 2.307 92 V HA -0.158 3.956 4.120 -0.011 0.000 0.245 92 V C 2.124 178.031 176.094 -0.311 0.000 1.045 92 V CA 1.585 63.679 62.300 -0.344 0.000 1.024 92 V CB -0.816 30.777 31.823 -0.385 0.000 0.651 92 V HN 0.401 nan 8.190 nan 0.000 0.449 93 N N -0.444 118.127 118.700 -0.215 0.000 2.104 93 N HA -0.196 4.538 4.740 -0.011 0.000 0.190 93 N C 1.862 177.283 175.510 -0.149 0.000 1.024 93 N CA 1.834 54.782 53.050 -0.171 0.000 0.853 93 N CB -0.957 37.474 38.487 -0.093 0.000 1.008 93 N HN 0.564 nan 8.380 nan 0.000 0.424 94 c N 0.844 119.378 118.600 -0.110 0.000 2.446 94 c HA 0.165 4.728 4.570 -0.011 0.000 0.277 94 c C 2.734 176.728 174.090 -0.161 0.000 1.275 94 c CA 0.935 57.212 56.329 -0.088 0.000 1.727 94 c CB -1.252 41.245 42.510 -0.022 0.000 2.010 94 c HN 0.468 nan 8.230 nan 0.000 0.486 95 A N 0.322 123.070 122.820 -0.120 0.000 1.972 95 A HA -0.184 4.130 4.320 -0.011 0.000 0.219 95 A C 2.184 179.733 177.584 -0.058 0.000 1.169 95 A CA 1.811 53.862 52.037 0.023 0.000 0.635 95 A CB -0.572 18.427 19.000 -0.000 0.000 0.810 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.413 119.805 120.400 -0.304 0.000 2.097 96 K HA -0.173 4.141 4.320 -0.011 0.000 0.206 96 K C 2.181 178.751 176.600 -0.050 0.000 1.049 96 K CA 1.681 57.732 56.287 -0.393 0.000 0.933 96 K CB -0.129 31.937 32.500 -0.724 0.000 0.717 96 K HN 0.530 nan 8.250 nan 0.000 0.442 97 K N 1.270 121.613 120.400 -0.094 0.000 2.057 97 K HA -0.092 4.221 4.320 -0.011 0.000 0.206 97 K C 2.007 178.499 176.600 -0.180 0.000 1.050 97 K CA 1.038 57.297 56.287 -0.047 0.000 0.935 97 K CB -0.025 32.477 32.500 0.004 0.000 0.715 97 K HN 0.015 nan 8.250 nan 0.000 0.439 98 I N 0.441 120.707 120.570 -0.507 0.000 2.127 98 I HA -0.267 3.897 4.170 -0.011 0.000 0.241 98 I C 2.247 178.195 176.117 -0.283 0.000 1.075 98 I CA 1.048 61.857 61.300 -0.819 0.000 1.334 98 I CB -0.258 37.047 38.000 -1.157 0.000 1.040 98 I HN 0.052 nan 8.210 nan 0.000 0.405 99 V N -0.177 119.754 119.914 0.028 0.000 3.141 99 V HA -0.138 3.975 4.120 -0.011 0.000 0.265 99 V C 1.967 178.165 176.094 0.173 0.000 1.126 99 V CA 1.763 64.174 62.300 0.185 0.000 1.141 99 V CB -0.131 31.969 31.823 0.463 0.000 0.743 99 V HN 0.365 nan 8.190 nan 0.000 0.492 100 S N -0.597 115.194 115.700 0.152 0.000 2.575 100 S HA -0.005 4.458 4.470 -0.011 0.000 0.215 100 S C 1.345 175.996 174.600 0.086 0.000 0.966 100 S CA 0.587 58.871 58.200 0.141 0.000 0.911 100 S CB 0.003 63.306 63.200 0.171 0.000 0.780 100 S HN 0.724 nan 8.310 nan 0.000 0.514 101 D N 0.879 121.315 120.400 0.060 0.000 2.347 101 D HA 0.119 4.753 4.640 -0.011 0.000 0.215 101 D C 1.473 177.792 176.300 0.032 0.000 0.976 101 D CA 1.134 55.174 54.000 0.067 0.000 0.884 101 D CB -0.008 40.858 40.800 0.110 0.000 0.915 101 D HN 0.444 nan 8.370 nan 0.000 0.526 102 G N -0.434 108.386 108.800 0.032 0.000 2.797 102 G HA2 -0.201 3.753 3.960 -0.011 0.000 0.195 102 G HA3 -0.201 3.753 3.960 -0.011 0.000 0.195 102 G C 0.826 175.746 174.900 0.032 0.000 1.026 102 G CA -0.090 45.026 45.100 0.026 0.000 0.759 102 G HN 0.219 nan 8.290 nan 0.000 0.475 103 N N 1.787 120.500 118.700 0.021 0.000 2.214 103 N HA 0.381 5.115 4.740 -0.011 0.000 0.214 103 N C 1.470 177.008 175.510 0.046 0.000 1.132 103 N CA 1.262 54.333 53.050 0.036 0.000 0.856 103 N CB 1.233 39.731 38.487 0.019 0.000 1.020 103 N HN 1.222 nan 8.380 nan 0.000 0.509 104 G N 2.036 110.867 108.800 0.051 0.000 2.566 104 G HA2 -0.353 3.601 3.960 -0.011 0.000 0.280 104 G HA3 -0.353 3.601 3.960 -0.011 0.000 0.280 104 G C 0.774 175.546 174.900 -0.213 0.000 1.225 104 G CA 0.315 45.449 45.100 0.056 0.000 0.966 104 G HN 0.248 nan 8.290 nan 0.000 0.560 105 M N 1.575 120.747 119.600 -0.714 0.000 2.659 105 M HA 0.038 4.511 4.480 -0.011 0.000 0.243 105 M C 2.012 178.161 176.300 -0.253 0.000 1.111 105 M CA 0.509 55.247 55.300 -0.937 0.000 1.070 105 M CB -0.357 30.710 32.600 -2.556 0.000 1.525 105 M HN 0.477 nan 8.290 nan 0.000 0.517 106 N N 1.180 119.890 118.700 0.017 0.000 2.443 106 N HA -0.100 4.634 4.740 -0.011 0.000 0.184 106 N C 1.645 177.229 175.510 0.122 0.000 1.037 106 N CA 1.148 54.356 53.050 0.263 0.000 0.896 106 N CB -0.062 38.559 38.487 0.224 0.000 0.959 106 N HN 0.368 nan 8.380 nan 0.000 0.442 107 A N 0.504 123.294 122.820 -0.049 0.000 1.978 107 A HA -0.123 4.191 4.320 -0.011 0.000 0.220 107 A C 0.749 178.168 177.584 -0.276 0.000 1.170 107 A CA 0.632 52.513 52.037 -0.259 0.000 0.636 107 A CB -0.276 18.365 19.000 -0.597 0.000 0.810 107 A HN 0.306 nan 8.150 nan 0.000 0.448 108 W N 0.388 121.688 121.300 -0.000 0.000 2.367 108 W HA 0.378 5.031 4.660 -0.011 0.000 0.329 108 W C 0.627 177.227 176.519 0.135 0.000 1.066 108 W CA -0.800 56.577 57.345 0.054 0.000 1.435 108 W CB 0.899 30.366 29.460 0.011 0.000 1.296 108 W HN 0.003 nan 8.180 nan 0.000 0.401 109 V N 3.740 123.798 119.914 0.240 0.000 2.407 109 V HA -0.326 3.788 4.120 -0.011 0.000 0.248 109 V C 2.324 178.520 176.094 0.170 0.000 1.055 109 V CA 2.568 64.974 62.300 0.177 0.000 1.049 109 V CB -0.915 30.971 31.823 0.106 0.000 0.662 109 V HN 0.675 nan 8.190 nan 0.000 0.455 110 A N -0.975 121.960 122.820 0.193 0.000 1.933 110 A HA -0.287 4.026 4.320 -0.011 0.000 0.218 110 A C 1.943 179.618 177.584 0.152 0.000 1.175 110 A CA 1.946 54.064 52.037 0.136 0.000 0.628 110 A CB -0.862 18.238 19.000 0.166 0.000 0.814 110 A HN 0.762 nan 8.150 nan 0.000 0.444 111 W N 0.532 121.881 121.300 0.082 0.000 2.355 111 W HA -0.174 4.479 4.660 -0.012 0.000 0.309 111 W C 2.406 178.937 176.519 0.021 0.000 1.206 111 W CA 2.008 59.364 57.345 0.017 0.000 1.284 111 W CB -0.211 29.217 29.460 -0.054 0.000 1.145 111 W HN 0.289 nan 8.180 nan 0.000 0.502 112 R N 0.217 120.819 120.500 0.170 0.000 2.091 112 R HA -0.193 4.141 4.340 -0.011 0.000 0.238 112 R C 1.766 177.934 176.300 -0.221 0.000 1.136 112 R CA 1.988 58.032 56.100 -0.092 0.000 0.959 112 R CB -0.579 29.802 30.300 0.136 0.000 0.856 112 R HN 0.169 nan 8.270 nan 0.000 0.437 113 N N -0.129 118.498 118.700 -0.122 0.000 2.416 113 N HA -0.026 4.708 4.740 -0.011 0.000 0.177 113 N C 0.938 176.328 175.510 -0.199 0.000 1.036 113 N CA 0.871 53.840 53.050 -0.135 0.000 0.901 113 N CB 0.294 38.729 38.487 -0.087 0.000 0.976 113 N HN 0.300 nan 8.380 nan 0.000 0.444 114 R N -1.732 118.624 120.500 -0.240 0.000 2.513 114 R HA 0.327 4.660 4.340 -0.011 0.000 0.245 114 R C 0.940 177.139 176.300 -0.169 0.000 0.908 114 R CA 0.041 55.969 56.100 -0.287 0.000 1.023 114 R CB 0.534 30.485 30.300 -0.582 0.000 1.338 114 R HN 0.110 nan 8.270 nan 0.000 0.575 115 c N 0.459 118.879 118.600 -0.299 0.000 2.553 115 c HA 0.188 4.751 4.570 -0.011 0.000 0.447 115 c C 0.949 174.717 174.090 -0.538 0.000 1.351 115 c CA -0.479 55.670 56.329 -0.300 0.000 2.354 115 c CB 0.159 42.488 42.510 -0.302 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.261 121.005 120.400 -1.093 0.000 2.491 116 K HA 0.309 4.622 4.320 -0.011 0.000 0.279 116 K C 1.184 177.557 176.600 -0.378 0.000 1.026 116 K CA 1.334 57.022 56.287 -0.999 0.000 1.070 116 K CB -0.163 31.584 32.500 -1.254 0.000 0.887 116 K HN 0.643 nan 8.250 nan 0.000 0.481 117 G N 2.388 111.083 108.800 -0.175 0.000 2.225 117 G HA2 -0.330 3.624 3.960 -0.011 0.000 0.254 117 G HA3 -0.330 3.624 3.960 -0.011 0.000 0.254 117 G C 0.283 175.162 174.900 -0.036 0.000 0.988 117 G CA 0.661 45.717 45.100 -0.073 0.000 0.625 117 G HN 0.891 nan 8.290 nan 0.000 0.527 118 T N -1.741 112.792 114.554 -0.034 0.000 2.810 118 T HA 0.496 4.839 4.350 -0.011 0.000 0.277 118 T C 0.168 174.908 174.700 0.066 0.000 0.973 118 T CA 0.414 62.527 62.100 0.021 0.000 0.949 118 T CB 1.604 70.505 68.868 0.056 0.000 1.075 118 T HN 0.119 nan 8.240 nan 0.000 0.537 119 D N 1.000 121.440 120.400 0.068 0.000 2.545 119 D HA 0.091 4.725 4.640 -0.011 0.000 0.227 119 D C 1.554 177.928 176.300 0.124 0.000 1.150 119 D CA -0.349 53.690 54.000 0.066 0.000 1.046 119 D CB -0.546 40.266 40.800 0.019 0.000 1.098 119 D HN 0.509 nan 8.370 nan 0.000 0.502 120 V N 0.933 120.964 119.914 0.196 0.000 2.913 120 V HA -0.139 3.975 4.120 -0.011 0.000 0.260 120 V C 2.038 178.319 176.094 0.311 0.000 1.098 120 V CA 0.873 63.387 62.300 0.357 0.000 1.121 120 V CB -0.404 31.611 31.823 0.321 0.000 0.714 120 V HN 0.376 nan 8.190 nan 0.000 0.487 121 Q N 1.270 121.171 119.800 0.170 0.000 2.234 121 Q HA -0.179 4.154 4.340 -0.011 0.000 0.206 121 Q C 2.236 178.280 176.000 0.073 0.000 0.980 121 Q CA 2.025 57.903 55.803 0.125 0.000 0.869 121 Q CB -0.393 28.392 28.738 0.079 0.000 0.912 121 Q HN 0.751 nan 8.270 nan 0.000 0.436 122 A N -0.223 122.588 122.820 -0.016 0.000 1.986 122 A HA -0.205 4.108 4.320 -0.011 0.000 0.220 122 A C 1.687 179.145 177.584 -0.209 0.000 1.171 122 A CA 1.444 53.380 52.037 -0.169 0.000 0.640 122 A CB -1.302 17.504 19.000 -0.323 0.000 0.811 122 A HN 0.592 nan 8.150 nan 0.000 0.451 123 W N -0.046 121.288 121.300 0.058 0.000 2.421 123 W HA 0.012 4.665 4.660 -0.012 0.000 0.270 123 W C 1.715 178.262 176.519 0.047 0.000 1.233 123 W CA 1.001 58.384 57.345 0.063 0.000 1.226 123 W CB -0.147 29.360 29.460 0.078 0.000 1.121 123 W HN 0.545 nan 8.180 nan 0.000 0.579 124 I N -2.544 118.149 120.570 0.206 0.000 4.081 124 I HA 0.342 4.506 4.170 -0.011 0.000 0.333 124 I C 0.924 177.083 176.117 0.069 0.000 1.413 124 I CA -0.637 60.742 61.300 0.132 0.000 1.110 124 I CB -0.301 37.775 38.000 0.128 0.000 1.082 124 I HN -0.348 nan 8.210 nan 0.000 0.402 125 R N 2.308 122.831 120.500 0.039 0.000 2.502 125 R HA 0.249 4.583 4.340 -0.011 0.000 0.292 125 R C 1.366 177.672 176.300 0.009 0.000 0.998 125 R CA 1.619 57.724 56.100 0.008 0.000 1.056 125 R CB 0.186 30.467 30.300 -0.030 0.000 0.939 125 R HN 0.614 nan 8.270 nan 0.000 0.411 126 G N 2.664 111.470 108.800 0.010 0.000 2.184 126 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.264 126 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.264 126 G C 0.076 174.985 174.900 0.015 0.000 0.975 126 G CA 0.193 45.298 45.100 0.009 0.000 0.642 126 G HN 0.674 nan 8.290 nan 0.000 0.536 127 c N 0.697 119.311 118.600 0.023 0.000 2.536 127 c HA 0.618 5.182 4.570 -0.011 0.000 0.396 127 c C 1.185 175.286 174.090 0.019 0.000 1.279 127 c CA -0.769 55.574 56.329 0.023 0.000 2.148 127 c CB 0.791 43.318 42.510 0.029 0.000 2.584 127 c HN 0.562 nan 8.230 nan 0.000 0.579 128 R N 2.559 123.068 120.500 0.015 0.000 2.242 128 R HA 0.554 4.887 4.340 -0.011 0.000 0.334 128 R C -0.844 175.464 176.300 0.013 0.000 1.071 128 R CA 0.079 56.186 56.100 0.013 0.000 0.922 128 R CB -0.024 30.282 30.300 0.010 0.000 1.023 128 R HN 0.717 nan 8.270 nan 0.000 0.458 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502