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 3m3u_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 0.000 176.592 176.600 -0.014 0.000 0.988 1 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 1 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 2 V N 5.392 125.293 119.914 -0.023 0.000 2.353 2 V HA 0.343 4.456 4.120 -0.012 0.000 0.264 2 V C -0.089 176.017 176.094 0.020 0.000 1.049 2 V CA -0.399 61.945 62.300 0.073 0.000 0.896 2 V CB -0.114 31.759 31.823 0.084 0.000 1.025 2 V HN 0.543 nan 8.190 nan 0.000 0.475 3 F N 2.922 122.892 119.950 0.033 0.000 2.459 3 F HA 0.487 5.015 4.527 0.003 0.000 0.346 3 F C 1.387 177.104 175.800 -0.139 0.000 1.128 3 F CA 0.694 58.643 58.000 -0.085 0.000 1.268 3 F CB 0.738 39.621 39.000 -0.194 0.000 1.161 3 F HN 0.554 nan 8.300 nan 0.000 0.583 4 G N 2.523 111.330 108.800 0.011 0.000 2.572 4 G HA2 0.170 4.123 3.960 -0.012 0.000 0.261 4 G HA3 0.170 4.123 3.960 -0.012 0.000 0.261 4 G C 0.794 175.546 174.900 -0.247 0.000 1.197 4 G CA -0.543 44.529 45.100 -0.048 0.000 0.870 4 G HN 0.778 nan 8.290 nan 0.000 0.548 5 R N -0.105 120.262 120.500 -0.223 0.000 2.096 5 R HA -0.142 4.191 4.340 -0.012 0.000 0.229 5 R C 2.632 178.836 176.300 -0.161 0.000 1.134 5 R CA 2.275 58.212 56.100 -0.272 0.000 0.917 5 R CB -0.801 29.545 30.300 0.076 0.000 0.832 5 R HN 0.574 nan 8.270 nan 0.000 0.430 6 c N 0.664 119.239 118.600 -0.043 0.000 2.398 6 c HA -0.118 4.445 4.570 -0.012 0.000 0.276 6 c C 2.591 176.671 174.090 -0.017 0.000 1.222 6 c CA 1.165 57.487 56.329 -0.013 0.000 1.746 6 c CB -1.033 41.482 42.510 0.009 0.000 2.039 6 c HN 0.673 nan 8.230 nan 0.000 0.470 7 E N 0.269 120.473 120.200 0.006 0.000 2.086 7 E HA -0.288 4.055 4.350 -0.012 0.000 0.200 7 E C 2.014 178.678 176.600 0.105 0.000 1.012 7 E CA 1.556 58.007 56.400 0.085 0.000 0.812 7 E CB -0.253 29.523 29.700 0.128 0.000 0.743 7 E HN 0.506 nan 8.360 nan 0.000 0.453 8 L N 0.769 121.982 121.223 -0.017 0.000 2.046 8 L HA -0.101 4.232 4.340 -0.012 0.000 0.208 8 L C 2.282 179.002 176.870 -0.251 0.000 1.077 8 L CA 2.234 56.859 54.840 -0.358 0.000 0.747 8 L CB -0.840 40.842 42.059 -0.628 0.000 0.896 8 L HN 0.193 nan 8.230 nan 0.000 0.432 9 A N -0.419 122.310 122.820 -0.151 0.000 1.883 9 A HA -0.168 4.145 4.320 -0.012 0.000 0.217 9 A C 2.468 180.026 177.584 -0.043 0.000 1.186 9 A CA 2.098 54.094 52.037 -0.067 0.000 0.624 9 A CB -1.261 17.735 19.000 -0.007 0.000 0.822 9 A HN 0.588 nan 8.150 nan 0.000 0.444 10 A N -0.243 122.562 122.820 -0.025 0.000 1.877 10 A HA 0.133 4.445 4.320 -0.012 0.000 0.216 10 A C 2.524 180.103 177.584 -0.008 0.000 1.186 10 A CA 2.274 54.307 52.037 -0.007 0.000 0.620 10 A CB -1.056 17.951 19.000 0.012 0.000 0.822 10 A HN 1.110 nan 8.150 nan 0.000 0.443 11 A N -0.718 122.098 122.820 -0.005 0.000 1.898 11 A HA -0.089 4.223 4.320 -0.012 0.000 0.216 11 A C 2.263 179.873 177.584 0.044 0.000 1.181 11 A CA 1.752 53.814 52.037 0.041 0.000 0.620 11 A CB -0.530 18.496 19.000 0.044 0.000 0.819 11 A HN 0.533 nan 8.150 nan 0.000 0.442 12 M N -0.824 118.718 119.600 -0.097 0.000 2.117 12 M HA -0.171 4.302 4.480 -0.012 0.000 0.262 12 M C 2.270 178.511 176.300 -0.099 0.000 1.065 12 M CA 2.144 57.355 55.300 -0.148 0.000 1.114 12 M CB -0.313 32.163 32.600 -0.206 0.000 1.361 12 M HN 0.502 nan 8.290 nan 0.000 0.408 13 K N 0.660 121.026 120.400 -0.058 0.000 2.057 13 K HA -0.193 4.120 4.320 -0.012 0.000 0.207 13 K C 2.073 178.644 176.600 -0.049 0.000 1.049 13 K CA 1.489 57.753 56.287 -0.038 0.000 0.931 13 K CB -0.170 32.323 32.500 -0.012 0.000 0.714 13 K HN 0.131 nan 8.250 nan 0.000 0.440 14 R N -0.538 119.928 120.500 -0.058 0.000 2.152 14 R HA -0.131 4.202 4.340 -0.012 0.000 0.232 14 R C 0.857 177.024 176.300 -0.222 0.000 1.117 14 R CA 1.692 57.714 56.100 -0.130 0.000 0.981 14 R CB -0.128 30.077 30.300 -0.158 0.000 0.870 14 R HN 0.421 nan 8.270 nan 0.000 0.451 15 H N -1.709 117.284 119.070 -0.129 0.000 2.517 15 H HA 0.249 4.797 4.556 -0.014 0.000 0.282 15 H C 0.627 175.838 175.328 -0.196 0.000 1.023 15 H CA 0.648 56.600 56.048 -0.160 0.000 1.169 15 H CB 1.183 30.826 29.762 -0.199 0.000 1.454 15 H HN 0.487 nan 8.280 nan 0.000 0.556 16 G N 0.433 109.188 108.800 -0.076 0.000 2.130 16 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.216 16 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.216 16 G C 0.819 175.647 174.900 -0.120 0.000 0.999 16 G CA 0.297 45.356 45.100 -0.069 0.000 0.686 16 G HN 0.418 nan 8.290 nan 0.000 0.515 17 L N -0.217 120.870 121.223 -0.225 0.000 2.307 17 L HA 0.173 4.506 4.340 -0.012 0.000 0.211 17 L C 1.324 178.157 176.870 -0.062 0.000 1.099 17 L CA 0.238 54.838 54.840 -0.400 0.000 0.816 17 L CB -0.061 41.466 42.059 -0.887 0.000 0.952 17 L HN 0.255 nan 8.230 nan 0.000 0.455 18 D N 1.298 121.717 120.400 0.031 0.000 2.451 18 D HA -0.101 4.532 4.640 -0.012 0.000 0.254 18 D C 0.583 176.993 176.300 0.184 0.000 1.204 18 D CA 0.597 54.681 54.000 0.140 0.000 0.896 18 D CB 0.209 41.063 40.800 0.089 0.000 1.136 18 D HN 0.073 nan 8.370 nan 0.000 0.499 19 N N 2.181 121.034 118.700 0.255 0.000 2.828 19 N HA -0.315 4.418 4.740 -0.012 0.000 0.248 19 N C -0.617 175.032 175.510 0.232 0.000 1.044 19 N CA 0.404 53.578 53.050 0.207 0.000 0.851 19 N CB -1.845 36.707 38.487 0.109 0.000 1.136 19 N HN 0.551 nan 8.380 nan 0.000 0.572 20 Y N 2.663 123.095 120.300 0.219 0.000 2.677 20 Y HA 0.012 4.555 4.550 -0.011 0.000 0.335 20 Y C 1.258 177.348 175.900 0.316 0.000 1.162 20 Y CA 0.476 58.689 58.100 0.189 0.000 1.483 20 Y CB 0.347 38.847 38.460 0.066 0.000 1.209 20 Y HN 0.033 nan 8.280 nan 0.000 0.528 21 R N 4.077 124.369 120.500 -0.346 0.000 3.641 21 R HA -0.208 4.124 4.340 -0.012 0.000 0.286 21 R C 1.003 177.303 176.300 -0.000 0.000 1.153 21 R CA 0.981 56.990 56.100 -0.151 0.000 0.775 21 R CB -2.054 28.260 30.300 0.023 0.000 1.215 21 R HN 1.422 nan 8.270 nan 0.000 0.474 22 G N -1.507 107.279 108.800 -0.023 0.000 2.179 22 G HA2 -0.372 3.580 3.960 -0.012 0.000 0.260 22 G HA3 -0.372 3.580 3.960 -0.012 0.000 0.260 22 G C -0.197 174.587 174.900 -0.193 0.000 0.977 22 G CA 0.518 45.547 45.100 -0.118 0.000 0.641 22 G HN 0.391 nan 8.290 nan 0.000 0.533 23 Y N 2.321 122.674 120.300 0.089 0.000 2.404 23 Y HA 0.527 5.070 4.550 -0.012 0.000 0.344 23 Y C 1.192 177.193 175.900 0.168 0.000 0.970 23 Y CA -0.215 57.906 58.100 0.034 0.000 1.180 23 Y CB 1.215 39.534 38.460 -0.235 0.000 1.138 23 Y HN 0.352 nan 8.280 nan 0.000 0.510 24 S N 2.384 118.216 115.700 0.220 0.000 2.593 24 S HA 0.034 4.496 4.470 -0.012 0.000 0.269 24 S C 1.125 175.902 174.600 0.294 0.000 1.334 24 S CA -0.781 57.553 58.200 0.224 0.000 1.015 24 S CB 0.886 64.177 63.200 0.152 0.000 0.912 24 S HN 0.746 nan 8.310 nan 0.000 0.541 25 L N 2.777 124.171 121.223 0.285 0.000 2.051 25 L HA -0.006 4.327 4.340 -0.012 0.000 0.214 25 L C 2.505 179.531 176.870 0.260 0.000 1.076 25 L CA 2.493 57.512 54.840 0.298 0.000 0.758 25 L CB -1.622 40.543 42.059 0.176 0.000 0.890 25 L HN 1.038 nan 8.230 nan 0.000 0.433 26 G N -0.863 108.072 108.800 0.225 0.000 2.505 26 G HA2 -0.368 3.585 3.960 -0.012 0.000 0.220 26 G HA3 -0.368 3.585 3.960 -0.012 0.000 0.220 26 G C 1.516 176.539 174.900 0.204 0.000 1.145 26 G CA 1.031 46.284 45.100 0.256 0.000 0.761 26 G HN 0.511 nan 8.290 nan 0.000 0.571 27 N N 0.150 118.938 118.700 0.146 0.000 2.120 27 N HA -0.119 4.614 4.740 -0.012 0.000 0.188 27 N C 2.018 177.400 175.510 -0.213 0.000 1.024 27 N CA 1.405 54.479 53.050 0.041 0.000 0.852 27 N CB -0.295 38.140 38.487 -0.088 0.000 1.003 27 N HN 0.611 nan 8.380 nan 0.000 0.424 28 W N 1.077 122.310 121.300 -0.112 0.000 2.418 28 W HA 0.008 4.660 4.660 -0.012 0.000 0.292 28 W C 2.361 178.737 176.519 -0.237 0.000 1.213 28 W CA -0.018 57.166 57.345 -0.269 0.000 1.283 28 W CB -0.717 28.591 29.460 -0.253 0.000 1.119 28 W HN -0.201 nan 8.180 nan 0.000 0.542 29 V N -0.305 119.647 119.914 0.062 0.000 2.358 29 V HA -0.335 3.777 4.120 -0.012 0.000 0.246 29 V C 2.205 178.119 176.094 -0.299 0.000 1.047 29 V CA 1.744 64.031 62.300 -0.021 0.000 1.035 29 V CB -1.246 30.618 31.823 0.069 0.000 0.658 29 V HN 0.430 nan 8.190 nan 0.000 0.452 30 c N 0.526 118.799 118.600 -0.545 0.000 2.413 30 c HA -0.138 4.425 4.570 -0.012 0.000 0.276 30 c C 3.098 176.893 174.090 -0.492 0.000 1.236 30 c CA 1.010 56.730 56.329 -1.016 0.000 1.735 30 c CB -1.213 40.986 42.510 -0.518 0.000 2.031 30 c HN 0.581 nan 8.230 nan 0.000 0.474 31 A N 0.310 123.007 122.820 -0.206 0.000 1.902 31 A HA 0.100 4.413 4.320 -0.012 0.000 0.217 31 A C 2.483 179.939 177.584 -0.213 0.000 1.181 31 A CA 2.307 54.257 52.037 -0.145 0.000 0.623 31 A CB -1.177 17.610 19.000 -0.355 0.000 0.818 31 A HN 0.864 nan 8.150 nan 0.000 0.443 32 A N 0.050 122.739 122.820 -0.219 0.000 1.877 32 A HA -0.155 4.158 4.320 -0.012 0.000 0.216 32 A C 2.059 179.439 177.584 -0.340 0.000 1.186 32 A CA 2.405 54.359 52.037 -0.139 0.000 0.620 32 A CB -0.479 18.546 19.000 0.041 0.000 0.822 32 A HN 0.508 nan 8.150 nan 0.000 0.443 33 K N -0.554 119.422 120.400 -0.707 0.000 2.001 33 K HA -0.168 4.145 4.320 -0.012 0.000 0.214 33 K C 1.357 177.431 176.600 -0.877 0.000 1.050 33 K CA 2.188 57.640 56.287 -1.390 0.000 0.934 33 K CB -0.694 30.713 32.500 -1.821 0.000 0.718 33 K HN 0.345 nan 8.250 nan 0.000 0.443 34 F N 1.104 120.823 119.950 -0.384 0.000 2.456 34 F HA 0.071 4.592 4.527 -0.010 0.000 0.298 34 F C 2.168 177.893 175.800 -0.126 0.000 1.104 34 F CA 0.702 58.575 58.000 -0.212 0.000 1.435 34 F CB -0.117 38.794 39.000 -0.149 0.000 1.078 34 F HN 0.135 nan 8.300 nan 0.000 0.546 35 E N -0.418 119.790 120.200 0.012 0.000 2.086 35 E HA -0.050 4.293 4.350 -0.012 0.000 0.190 35 E C 2.022 178.637 176.600 0.025 0.000 0.975 35 E CA 1.539 57.976 56.400 0.061 0.000 0.813 35 E CB -0.177 29.567 29.700 0.074 0.000 0.768 35 E HN 0.393 nan 8.360 nan 0.000 0.457 36 S N -0.850 114.826 115.700 -0.040 0.000 2.787 36 S HA 0.087 4.550 4.470 -0.012 0.000 0.255 36 S C 0.478 175.042 174.600 -0.059 0.000 1.051 36 S CA 0.181 58.372 58.200 -0.014 0.000 1.124 36 S CB 0.241 63.461 63.200 0.033 0.000 1.104 36 S HN 0.054 nan 8.310 nan 0.000 0.623 37 N N 1.123 119.696 118.700 -0.212 0.000 2.735 37 N HA -0.216 4.517 4.740 -0.012 0.000 0.248 37 N C -0.477 174.932 175.510 -0.168 0.000 1.083 37 N CA 0.933 53.785 53.050 -0.329 0.000 0.703 37 N CB -2.290 36.115 38.487 -0.136 0.000 1.005 37 N HN 0.572 nan 8.380 nan 0.000 0.550 38 F N -3.747 116.187 119.950 -0.026 0.000 2.926 38 F HA -0.258 4.262 4.527 -0.012 0.000 0.288 38 F C 0.706 176.580 175.800 0.124 0.000 0.756 38 F CA 0.716 58.739 58.000 0.038 0.000 1.292 38 F CB -2.093 36.949 39.000 0.070 0.000 1.482 38 F HN 0.426 nan 8.300 nan 0.000 0.400 39 N N 0.639 119.479 118.700 0.233 0.000 2.444 39 N HA 0.354 5.086 4.740 -0.012 0.000 0.262 39 N C 1.076 176.683 175.510 0.162 0.000 0.974 39 N CA 0.471 53.629 53.050 0.179 0.000 0.933 39 N CB 1.335 39.887 38.487 0.108 0.000 1.137 39 N HN 0.158 nan 8.380 nan 0.000 0.498 40 T N 0.567 115.231 114.554 0.184 0.000 3.035 40 T HA -0.077 4.265 4.350 -0.012 0.000 0.268 40 T C 0.860 175.634 174.700 0.124 0.000 1.109 40 T CA 1.124 63.321 62.100 0.162 0.000 1.119 40 T CB -0.064 68.916 68.868 0.185 0.000 0.900 40 T HN 0.588 nan 8.240 nan 0.000 0.503 41 Q N 0.640 120.503 119.800 0.104 0.000 2.280 41 Q HA 0.474 4.807 4.340 -0.012 0.000 0.201 41 Q C 0.664 176.710 176.000 0.077 0.000 0.890 41 Q CA -0.291 55.566 55.803 0.091 0.000 0.947 41 Q CB 0.399 29.179 28.738 0.070 0.000 1.081 41 Q HN 0.668 nan 8.270 nan 0.000 0.502 42 A N 1.914 124.777 122.820 0.071 0.000 2.520 42 A HA 0.273 4.586 4.320 -0.012 0.000 0.245 42 A C 0.406 177.992 177.584 0.002 0.000 1.072 42 A CA 0.267 52.327 52.037 0.038 0.000 0.761 42 A CB 0.067 19.091 19.000 0.041 0.000 1.004 42 A HN 0.216 nan 8.150 nan 0.000 0.499 43 T N 0.443 114.963 114.554 -0.055 0.000 2.900 43 T HA 0.703 5.045 4.350 -0.012 0.000 0.295 43 T C -0.787 173.823 174.700 -0.149 0.000 1.044 43 T CA -0.941 61.044 62.100 -0.192 0.000 0.995 43 T CB 1.420 70.150 68.868 -0.230 0.000 1.072 43 T HN 0.588 nan 8.240 nan 0.000 0.473 44 N N 0.198 118.782 118.700 -0.193 0.000 2.425 44 N HA 0.509 5.242 4.740 -0.012 0.000 0.289 44 N C -1.300 174.135 175.510 -0.125 0.000 1.074 44 N CA -0.788 52.196 53.050 -0.110 0.000 0.905 44 N CB 2.301 40.757 38.487 -0.052 0.000 1.586 44 N HN 0.614 nan 8.380 nan 0.000 0.490 45 R N 1.425 121.873 120.500 -0.087 0.000 2.308 45 R HA 0.398 4.730 4.340 -0.012 0.000 0.305 45 R C -0.797 175.478 176.300 -0.041 0.000 1.053 45 R CA -0.240 55.818 56.100 -0.069 0.000 0.957 45 R CB 0.310 30.580 30.300 -0.050 0.000 1.022 45 R HN 0.602 nan 8.270 nan 0.000 0.461 46 N N -0.017 118.662 118.700 -0.035 0.000 2.482 46 N HA 0.145 4.877 4.740 -0.012 0.000 0.279 46 N C 0.530 176.027 175.510 -0.021 0.000 1.182 46 N CA -0.353 52.685 53.050 -0.020 0.000 0.969 46 N CB 1.518 39.996 38.487 -0.015 0.000 1.201 46 N HN 0.707 nan 8.380 nan 0.000 0.523 47 T N -2.886 111.660 114.554 -0.014 0.000 2.915 47 T HA -0.171 4.172 4.350 -0.012 0.000 0.269 47 T C 1.116 175.803 174.700 -0.022 0.000 1.071 47 T CA 1.017 63.109 62.100 -0.014 0.000 1.132 47 T CB -0.337 68.526 68.868 -0.007 0.000 0.878 47 T HN 0.677 nan 8.240 nan 0.000 0.479 48 D N 1.561 121.944 120.400 -0.029 0.000 2.392 48 D HA 0.141 4.774 4.640 -0.012 0.000 0.228 48 D C 1.724 177.990 176.300 -0.056 0.000 1.003 48 D CA 0.747 54.719 54.000 -0.046 0.000 0.917 48 D CB -0.977 39.785 40.800 -0.063 0.000 0.890 48 D HN 0.615 nan 8.370 nan 0.000 0.532 49 G N -0.207 108.567 108.800 -0.044 0.000 2.225 49 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.254 49 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.254 49 G C 0.491 175.364 174.900 -0.044 0.000 0.988 49 G CA 0.632 45.708 45.100 -0.041 0.000 0.625 49 G HN 0.912 nan 8.290 nan 0.000 0.527 50 S N -0.344 115.317 115.700 -0.065 0.000 2.624 50 S HA 0.732 5.194 4.470 -0.012 0.000 0.263 50 S C 0.022 174.606 174.600 -0.026 0.000 1.287 50 S CA 0.833 58.998 58.200 -0.058 0.000 0.990 50 S CB 1.932 65.055 63.200 -0.129 0.000 0.950 50 S HN 0.801 nan 8.310 nan 0.000 0.561 51 T N 1.364 115.929 114.554 0.018 0.000 2.912 51 T HA 0.470 4.813 4.350 -0.012 0.000 0.299 51 T C -1.659 172.984 174.700 -0.094 0.000 1.052 51 T CA -0.761 61.283 62.100 -0.092 0.000 0.996 51 T CB 1.451 70.202 68.868 -0.195 0.000 1.070 51 T HN 0.637 nan 8.240 nan 0.000 0.465 52 D N 1.436 121.713 120.400 -0.206 0.000 2.177 52 D HA 0.416 5.049 4.640 -0.012 0.000 0.247 52 D C -0.972 175.148 176.300 -0.300 0.000 1.063 52 D CA -0.028 53.926 54.000 -0.077 0.000 0.867 52 D CB 1.200 42.001 40.800 0.002 0.000 1.168 52 D HN 0.432 nan 8.370 nan 0.000 0.445 53 Y N 0.251 120.609 120.300 0.097 0.000 2.391 53 Y HA 0.499 5.040 4.550 -0.014 0.000 0.341 53 Y C 1.035 176.988 175.900 0.089 0.000 0.965 53 Y CA -0.309 57.841 58.100 0.083 0.000 1.067 53 Y CB 2.169 40.675 38.460 0.076 0.000 1.199 53 Y HN 0.663 nan 8.280 nan 0.000 0.450 54 G N 1.874 110.798 108.800 0.206 0.000 2.660 54 G HA2 -0.289 3.663 3.960 -0.012 0.000 0.215 54 G HA3 -0.289 3.663 3.960 -0.012 0.000 0.215 54 G C 0.451 175.425 174.900 0.123 0.000 1.345 54 G CA -0.108 45.090 45.100 0.164 0.000 0.877 54 G HN 0.807 nan 8.290 nan 0.000 0.549 55 I N -0.195 120.433 120.570 0.097 0.000 2.454 55 I HA 0.098 4.260 4.170 -0.012 0.000 0.254 55 I C 2.032 178.174 176.117 0.042 0.000 1.156 55 I CA 1.521 62.862 61.300 0.067 0.000 1.433 55 I CB -0.117 37.899 38.000 0.026 0.000 1.082 55 I HN 0.382 nan 8.210 nan 0.000 0.432 56 L N 0.186 121.455 121.223 0.077 0.000 2.808 56 L HA 0.211 4.544 4.340 -0.012 0.000 0.246 56 L C 0.035 177.109 176.870 0.339 0.000 1.153 56 L CA -0.157 54.752 54.840 0.116 0.000 0.956 56 L CB 0.197 42.309 42.059 0.087 0.000 1.270 56 L HN 0.159 nan 8.230 nan 0.000 0.528 57 Q N 1.202 121.147 119.800 0.241 0.000 2.443 57 Q HA -0.180 4.153 4.340 -0.012 0.000 0.337 57 Q C -0.263 175.903 176.000 0.277 0.000 1.401 57 Q CA 1.017 56.960 55.803 0.233 0.000 0.943 57 Q CB -1.609 27.254 28.738 0.209 0.000 1.177 57 Q HN 0.489 nan 8.270 nan 0.000 0.394 58 I N 1.005 121.746 120.570 0.285 0.000 2.428 58 I HA 0.137 4.300 4.170 -0.012 0.000 0.289 58 I C 1.153 177.470 176.117 0.334 0.000 1.019 58 I CA -0.132 61.319 61.300 0.252 0.000 1.351 58 I CB 0.868 38.994 38.000 0.210 0.000 1.412 58 I HN 0.177 nan 8.210 nan 0.000 0.513 59 N N 3.346 122.280 118.700 0.389 0.000 2.473 59 N HA 0.074 4.807 4.740 -0.012 0.000 0.291 59 N C 0.799 176.518 175.510 0.348 0.000 1.083 59 N CA -0.226 53.045 53.050 0.368 0.000 0.951 59 N CB 1.608 40.324 38.487 0.382 0.000 1.164 59 N HN 0.686 nan 8.380 nan 0.000 0.480 60 S N 3.239 119.078 115.700 0.232 0.000 2.561 60 S HA -0.038 4.424 4.470 -0.012 0.000 0.225 60 S C 1.693 176.243 174.600 -0.084 0.000 0.977 60 S CA 0.114 58.391 58.200 0.128 0.000 0.926 60 S CB -0.024 63.294 63.200 0.196 0.000 0.769 60 S HN 0.630 nan 8.310 nan 0.000 0.533 61 R N 0.267 120.589 120.500 -0.296 0.000 2.075 61 R HA -0.013 4.319 4.340 -0.012 0.000 0.232 61 R C 1.242 177.095 176.300 -0.744 0.000 1.126 61 R CA 1.630 57.322 56.100 -0.679 0.000 0.963 61 R CB -0.172 29.421 30.300 -1.179 0.000 0.858 61 R HN 0.642 nan 8.270 nan 0.000 0.435 62 W N -1.771 119.358 121.300 -0.284 0.000 2.871 62 W HA 0.102 4.754 4.660 -0.013 0.000 0.267 62 W C 1.194 177.307 176.519 -0.677 0.000 1.180 62 W CA -0.379 56.562 57.345 -0.675 0.000 1.463 62 W CB -0.542 28.137 29.460 -1.303 0.000 0.966 62 W HN 0.101 nan 8.180 nan 0.000 0.605 63 W N 0.648 122.074 121.300 0.210 0.000 2.915 63 W HA 0.183 4.836 4.660 -0.012 0.000 0.276 63 W C 0.776 177.332 176.519 0.061 0.000 1.215 63 W CA 0.261 57.687 57.345 0.136 0.000 1.514 63 W CB -0.086 29.455 29.460 0.134 0.000 1.017 63 W HN -0.311 nan 8.180 nan 0.000 0.598 64 c N -0.745 117.960 118.600 0.176 0.000 3.173 64 c HA 0.619 5.182 4.570 -0.012 0.000 0.310 64 c C -0.715 173.367 174.090 -0.013 0.000 1.306 64 c CA -1.372 54.995 56.329 0.063 0.000 1.426 64 c CB 0.955 43.477 42.510 0.020 0.000 1.800 64 c HN 0.130 nan 8.230 nan 0.000 0.470 65 N N 1.190 119.862 118.700 -0.048 0.000 2.422 65 N HA 0.450 5.182 4.740 -0.012 0.000 0.266 65 N C 0.208 175.659 175.510 -0.098 0.000 1.007 65 N CA 0.070 53.085 53.050 -0.059 0.000 0.941 65 N CB 0.970 39.431 38.487 -0.043 0.000 1.115 65 N HN 0.875 nan 8.380 nan 0.000 0.492 66 D N 2.140 122.495 120.400 -0.075 0.000 2.469 66 D HA 0.178 4.810 4.640 -0.012 0.000 0.213 66 D C 1.055 177.345 176.300 -0.016 0.000 1.135 66 D CA 0.194 54.156 54.000 -0.064 0.000 0.834 66 D CB -0.410 40.378 40.800 -0.019 0.000 1.009 66 D HN 0.646 nan 8.370 nan 0.000 0.507 67 G N 2.053 110.840 108.800 -0.021 0.000 2.175 67 G HA2 -0.394 3.559 3.960 -0.012 0.000 0.265 67 G HA3 -0.394 3.559 3.960 -0.012 0.000 0.265 67 G C 0.848 175.744 174.900 -0.007 0.000 0.979 67 G CA 0.681 45.772 45.100 -0.015 0.000 0.663 67 G HN 0.674 nan 8.290 nan 0.000 0.533 68 R N -1.237 119.264 120.500 0.002 0.000 2.616 68 R HA 0.430 4.763 4.340 -0.012 0.000 0.427 68 R C -0.304 175.992 176.300 -0.008 0.000 1.030 68 R CA 0.213 56.315 56.100 0.003 0.000 1.133 68 R CB 0.018 30.329 30.300 0.018 0.000 1.444 68 R HN 0.139 nan 8.270 nan 0.000 0.578 69 T N 2.761 117.301 114.554 -0.024 0.000 3.053 69 T HA 0.362 4.705 4.350 -0.012 0.000 0.363 69 T C -2.587 172.070 174.700 -0.071 0.000 1.239 69 T CA -1.537 60.532 62.100 -0.052 0.000 1.071 69 T CB 1.611 70.439 68.868 -0.066 0.000 1.089 69 T HN 0.019 nan 8.240 nan 0.000 0.527 70 P HA 0.300 nan 4.420 nan 0.000 0.268 70 P C 1.017 178.267 177.300 -0.083 0.000 1.205 70 P CA 0.612 63.675 63.100 -0.062 0.000 0.771 70 P CB 0.378 32.049 31.700 -0.048 0.000 0.858 71 G N 1.541 110.296 108.800 -0.075 0.000 2.221 71 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.265 71 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.265 71 G C 0.217 175.046 174.900 -0.120 0.000 1.041 71 G CA 0.252 45.302 45.100 -0.083 0.000 0.807 71 G HN 0.798 nan 8.290 nan 0.000 0.502 72 S N -1.127 114.498 115.700 -0.126 0.000 2.617 72 S HA 0.843 5.306 4.470 -0.012 0.000 0.283 72 S C 0.301 174.825 174.600 -0.126 0.000 1.189 72 S CA -0.768 57.329 58.200 -0.172 0.000 1.036 72 S CB 2.212 65.311 63.200 -0.169 0.000 1.014 72 S HN 0.544 nan 8.310 nan 0.000 0.522 73 R N 0.760 121.174 120.500 -0.143 0.000 2.674 73 R HA 0.454 4.787 4.340 -0.012 0.000 0.266 73 R C -0.654 175.594 176.300 -0.086 0.000 1.016 73 R CA -0.759 55.284 56.100 -0.095 0.000 1.062 73 R CB 0.656 30.906 30.300 -0.084 0.000 1.142 73 R HN 0.735 nan 8.270 nan 0.000 0.517 74 N N 2.080 120.750 118.700 -0.050 0.000 2.918 74 N HA 0.133 4.865 4.740 -0.012 0.000 0.270 74 N C 0.284 175.806 175.510 0.019 0.000 1.536 74 N CA -0.067 52.976 53.050 -0.012 0.000 0.877 74 N CB 0.328 38.809 38.487 -0.009 0.000 1.190 74 N HN 0.588 nan 8.380 nan 0.000 0.492 75 L N -0.523 120.706 121.223 0.010 0.000 2.265 75 L HA -0.084 4.249 4.340 -0.012 0.000 0.215 75 L C 1.306 178.287 176.870 0.186 0.000 1.117 75 L CA 0.845 55.719 54.840 0.055 0.000 0.782 75 L CB -0.097 41.891 42.059 -0.118 0.000 0.914 75 L HN 0.488 nan 8.230 nan 0.000 0.441 76 c N -1.031 117.706 118.600 0.229 0.000 2.799 76 c HA 0.135 4.698 4.570 -0.012 0.000 0.267 76 c C 1.344 175.494 174.090 0.099 0.000 1.257 76 c CA -0.507 55.935 56.329 0.188 0.000 1.702 76 c CB -1.138 41.497 42.510 0.208 0.000 1.934 76 c HN 0.634 nan 8.230 nan 0.000 0.594 77 N N 1.348 120.094 118.700 0.076 0.000 2.756 77 N HA -0.177 4.556 4.740 -0.012 0.000 0.248 77 N C -0.754 174.770 175.510 0.023 0.000 1.062 77 N CA 1.029 54.103 53.050 0.039 0.000 0.696 77 N CB -0.996 37.513 38.487 0.036 0.000 0.946 77 N HN 0.708 nan 8.380 nan 0.000 0.548 78 I N -3.378 117.203 120.570 0.018 0.000 2.894 78 I HA 0.644 4.806 4.170 -0.012 0.000 0.302 78 I C -2.797 173.302 176.117 -0.030 0.000 1.188 78 I CA -2.314 58.984 61.300 -0.004 0.000 1.014 78 I CB 2.111 40.109 38.000 -0.002 0.000 1.242 78 I HN -0.239 nan 8.210 nan 0.000 0.430 79 P HA 0.196 nan 4.420 nan 0.000 0.271 79 P C 0.376 177.586 177.300 -0.149 0.000 1.216 79 P CA -0.371 62.676 63.100 -0.088 0.000 0.776 79 P CB 0.782 32.439 31.700 -0.072 0.000 0.881 80 c N 1.113 119.548 118.600 -0.274 0.000 2.403 80 c HA -0.162 4.401 4.570 -0.012 0.000 0.277 80 c C 2.821 176.639 174.090 -0.452 0.000 1.248 80 c CA 1.901 57.906 56.329 -0.541 0.000 1.762 80 c CB -1.887 39.886 42.510 -1.228 0.000 2.014 80 c HN 0.724 nan 8.230 nan 0.000 0.486 81 S N 2.043 117.570 115.700 -0.288 0.000 2.400 81 S HA -0.144 4.319 4.470 -0.012 0.000 0.232 81 S C 1.961 176.534 174.600 -0.046 0.000 1.025 81 S CA 1.416 59.552 58.200 -0.108 0.000 0.993 81 S CB -0.601 62.568 63.200 -0.052 0.000 0.808 81 S HN 0.661 nan 8.310 nan 0.000 0.478 82 A N 1.800 124.585 122.820 -0.058 0.000 2.084 82 A HA 0.099 4.412 4.320 -0.012 0.000 0.221 82 A C 2.157 179.736 177.584 -0.008 0.000 1.161 82 A CA 1.328 53.349 52.037 -0.026 0.000 0.653 82 A CB -0.853 18.130 19.000 -0.028 0.000 0.802 82 A HN 0.609 nan 8.150 nan 0.000 0.457 83 L N -0.959 120.258 121.223 -0.010 0.000 2.552 83 L HA 0.036 4.369 4.340 -0.012 0.000 0.227 83 L C 1.389 178.311 176.870 0.087 0.000 1.146 83 L CA 0.282 55.147 54.840 0.041 0.000 0.858 83 L CB -0.168 41.938 42.059 0.078 0.000 0.969 83 L HN 0.371 nan 8.230 nan 0.000 0.451 84 L N -1.830 119.444 121.223 0.085 0.000 2.693 84 L HA 0.160 4.492 4.340 -0.012 0.000 0.235 84 L C 1.235 178.155 176.870 0.082 0.000 1.127 84 L CA -0.202 54.704 54.840 0.110 0.000 0.914 84 L CB 0.327 42.465 42.059 0.132 0.000 1.193 84 L HN 0.040 nan 8.230 nan 0.000 0.502 85 S N -0.547 115.189 115.700 0.061 0.000 2.573 85 S HA -0.004 4.458 4.470 -0.012 0.000 0.277 85 S C 1.589 176.235 174.600 0.076 0.000 1.346 85 S CA -0.019 58.212 58.200 0.052 0.000 1.034 85 S CB 1.278 64.498 63.200 0.033 0.000 0.879 85 S HN 0.201 nan 8.310 nan 0.000 0.528 86 S N 1.510 117.247 115.700 0.062 0.000 2.387 86 S HA -0.141 4.322 4.470 -0.012 0.000 0.230 86 S C 0.560 175.235 174.600 0.126 0.000 1.035 86 S CA 1.519 59.759 58.200 0.067 0.000 1.014 86 S CB -0.364 62.846 63.200 0.016 0.000 0.836 86 S HN 0.859 nan 8.310 nan 0.000 0.466 87 D N 0.800 121.251 120.400 0.085 0.000 2.316 87 D HA 0.133 4.765 4.640 -0.012 0.000 0.245 87 D C 1.039 177.354 176.300 0.023 0.000 1.171 87 D CA -0.396 53.651 54.000 0.078 0.000 0.856 87 D CB 0.447 41.277 40.800 0.051 0.000 1.090 87 D HN 0.369 nan 8.370 nan 0.000 0.476 88 I N 0.850 121.402 120.570 -0.029 0.000 3.564 88 I HA -0.020 4.143 4.170 -0.012 0.000 0.294 88 I C 1.214 177.131 176.117 -0.333 0.000 1.289 88 I CA -0.114 61.081 61.300 -0.175 0.000 1.325 88 I CB -0.296 37.537 38.000 -0.279 0.000 1.039 88 I HN 0.140 nan 8.210 nan 0.000 0.474 89 T N 2.149 116.497 114.554 -0.343 0.000 2.620 89 T HA -0.305 4.038 4.350 -0.012 0.000 0.267 89 T C 2.080 176.657 174.700 -0.205 0.000 1.044 89 T CA 2.430 64.330 62.100 -0.333 0.000 1.161 89 T CB -0.388 68.448 68.868 -0.054 0.000 0.862 89 T HN 0.671 nan 8.240 nan 0.000 0.438 90 A N 0.809 123.558 122.820 -0.118 0.000 1.969 90 A HA -0.024 4.289 4.320 -0.012 0.000 0.218 90 A C 2.620 180.152 177.584 -0.087 0.000 1.169 90 A CA 1.770 53.761 52.037 -0.077 0.000 0.635 90 A CB -0.692 18.286 19.000 -0.037 0.000 0.810 90 A HN 0.439 nan 8.150 nan 0.000 0.445 91 S N -0.455 115.183 115.700 -0.102 0.000 2.368 91 S HA -0.115 4.348 4.470 -0.012 0.000 0.225 91 S C 1.892 176.401 174.600 -0.151 0.000 1.030 91 S CA 1.423 59.572 58.200 -0.084 0.000 0.999 91 S CB -0.342 62.815 63.200 -0.072 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.820 122.578 119.914 -0.259 0.000 2.307 92 V HA -0.142 3.971 4.120 -0.012 0.000 0.245 92 V C 2.101 178.005 176.094 -0.317 0.000 1.045 92 V CA 1.496 63.578 62.300 -0.364 0.000 1.024 92 V CB -0.787 30.752 31.823 -0.473 0.000 0.651 92 V HN 0.400 nan 8.190 nan 0.000 0.449 93 N N -0.438 118.128 118.700 -0.224 0.000 2.104 93 N HA -0.197 4.536 4.740 -0.012 0.000 0.190 93 N C 1.859 177.294 175.510 -0.126 0.000 1.024 93 N CA 1.840 54.792 53.050 -0.163 0.000 0.853 93 N CB -0.936 37.496 38.487 -0.091 0.000 1.008 93 N HN 0.553 nan 8.380 nan 0.000 0.424 94 c N 0.827 119.374 118.600 -0.089 0.000 2.446 94 c HA 0.167 4.730 4.570 -0.012 0.000 0.277 94 c C 2.754 176.775 174.090 -0.113 0.000 1.275 94 c CA 0.896 57.195 56.329 -0.050 0.000 1.727 94 c CB -1.249 41.265 42.510 0.007 0.000 2.010 94 c HN 0.470 nan 8.230 nan 0.000 0.486 95 A N 0.430 123.200 122.820 -0.085 0.000 1.940 95 A HA -0.213 4.100 4.320 -0.012 0.000 0.219 95 A C 2.206 179.786 177.584 -0.008 0.000 1.176 95 A CA 1.912 53.981 52.037 0.053 0.000 0.631 95 A CB -0.617 18.381 19.000 -0.003 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.661 119.601 120.400 -0.230 0.000 2.147 96 K HA -0.167 4.146 4.320 -0.012 0.000 0.205 96 K C 2.157 178.767 176.600 0.016 0.000 1.049 96 K CA 1.681 57.800 56.287 -0.280 0.000 0.936 96 K CB -0.105 32.030 32.500 -0.608 0.000 0.722 96 K HN 0.510 nan 8.250 nan 0.000 0.446 97 K N 1.158 121.537 120.400 -0.035 0.000 2.076 97 K HA 0.001 4.314 4.320 -0.012 0.000 0.204 97 K C 1.948 178.484 176.600 -0.106 0.000 1.051 97 K CA 0.629 56.925 56.287 0.016 0.000 0.949 97 K CB 0.092 32.632 32.500 0.066 0.000 0.726 97 K HN -0.004 nan 8.250 nan 0.000 0.443 98 I N 0.298 120.620 120.570 -0.413 0.000 2.163 98 I HA -0.256 3.907 4.170 -0.012 0.000 0.243 98 I C 2.199 178.150 176.117 -0.277 0.000 1.085 98 I CA 0.933 61.775 61.300 -0.764 0.000 1.347 98 I CB -0.248 37.059 38.000 -1.155 0.000 1.044 98 I HN 0.034 nan 8.210 nan 0.000 0.408 99 V N 0.071 119.993 119.914 0.014 0.000 2.809 99 V HA -0.179 3.934 4.120 -0.012 0.000 0.256 99 V C 2.265 178.444 176.094 0.142 0.000 1.080 99 V CA 1.971 64.360 62.300 0.148 0.000 1.102 99 V CB -0.067 32.006 31.823 0.416 0.000 0.705 99 V HN 0.387 nan 8.190 nan 0.000 0.475 100 S N -0.357 115.435 115.700 0.154 0.000 2.527 100 S HA -0.124 4.339 4.470 -0.012 0.000 0.222 100 S C 1.497 176.147 174.600 0.083 0.000 0.985 100 S CA 0.940 59.218 58.200 0.130 0.000 0.921 100 S CB -0.288 63.004 63.200 0.153 0.000 0.772 100 S HN 0.852 nan 8.310 nan 0.000 0.529 101 D N 0.844 121.284 120.400 0.066 0.000 2.411 101 D HA 0.015 4.648 4.640 -0.012 0.000 0.226 101 D C 1.391 177.712 176.300 0.034 0.000 0.988 101 D CA 1.187 55.231 54.000 0.074 0.000 0.938 101 D CB -0.320 40.556 40.800 0.127 0.000 0.883 101 D HN 0.400 nan 8.370 nan 0.000 0.525 102 G N -0.085 108.734 108.800 0.031 0.000 2.376 102 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.208 102 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.208 102 G C 1.198 176.111 174.900 0.022 0.000 1.032 102 G CA 0.168 45.282 45.100 0.024 0.000 0.641 102 G HN 0.309 nan 8.290 nan 0.000 0.503 103 N N 1.785 120.484 118.700 -0.002 0.000 2.494 103 N HA 0.376 5.109 4.740 -0.012 0.000 0.182 103 N C 1.764 177.291 175.510 0.027 0.000 1.076 103 N CA 2.354 55.405 53.050 0.002 0.000 0.908 103 N CB -0.130 38.330 38.487 -0.046 0.000 0.967 103 N HN 1.574 nan 8.380 nan 0.000 0.449 104 G N 0.791 109.607 108.800 0.026 0.000 2.582 104 G HA2 -0.370 3.583 3.960 -0.012 0.000 0.288 104 G HA3 -0.370 3.583 3.960 -0.012 0.000 0.288 104 G C 0.755 175.537 174.900 -0.198 0.000 1.247 104 G CA 0.390 45.496 45.100 0.009 0.000 0.972 104 G HN 0.229 nan 8.290 nan 0.000 0.557 105 M N 1.510 120.755 119.600 -0.592 0.000 2.619 105 M HA 0.017 4.490 4.480 -0.012 0.000 0.251 105 M C 2.069 178.293 176.300 -0.126 0.000 1.106 105 M CA 0.608 55.433 55.300 -0.792 0.000 1.086 105 M CB -0.404 30.766 32.600 -2.383 0.000 1.465 105 M HN 0.490 nan 8.290 nan 0.000 0.506 106 N N 1.235 120.004 118.700 0.114 0.000 2.443 106 N HA -0.105 4.628 4.740 -0.012 0.000 0.184 106 N C 1.653 177.230 175.510 0.112 0.000 1.037 106 N CA 1.190 54.409 53.050 0.280 0.000 0.896 106 N CB -0.121 38.499 38.487 0.222 0.000 0.959 106 N HN 0.358 nan 8.380 nan 0.000 0.442 107 A N 0.490 123.267 122.820 -0.071 0.000 2.024 107 A HA -0.133 4.180 4.320 -0.012 0.000 0.220 107 A C 0.701 178.102 177.584 -0.305 0.000 1.164 107 A CA 0.714 52.566 52.037 -0.309 0.000 0.643 107 A CB -0.262 18.327 19.000 -0.685 0.000 0.806 107 A HN 0.302 nan 8.150 nan 0.000 0.451 108 W N -0.099 121.200 121.300 -0.003 0.000 2.316 108 W HA 0.394 5.047 4.660 -0.012 0.000 0.308 108 W C 0.603 177.198 176.519 0.126 0.000 1.106 108 W CA -0.830 56.546 57.345 0.052 0.000 1.262 108 W CB 1.241 30.711 29.460 0.016 0.000 1.233 108 W HN -0.033 nan 8.180 nan 0.000 0.447 109 V N 3.663 123.735 119.914 0.263 0.000 2.490 109 V HA -0.296 3.816 4.120 -0.012 0.000 0.250 109 V C 2.147 178.339 176.094 0.163 0.000 1.061 109 V CA 2.546 64.951 62.300 0.176 0.000 1.064 109 V CB -0.856 31.035 31.823 0.114 0.000 0.670 109 V HN 0.694 nan 8.190 nan 0.000 0.461 110 A N -1.320 121.622 122.820 0.203 0.000 2.016 110 A HA -0.187 4.126 4.320 -0.012 0.000 0.217 110 A C 1.891 179.548 177.584 0.123 0.000 1.162 110 A CA 1.169 53.280 52.037 0.123 0.000 0.662 110 A CB -0.668 18.422 19.000 0.150 0.000 0.812 110 A HN 0.715 nan 8.150 nan 0.000 0.450 111 W N 0.840 122.169 121.300 0.049 0.000 2.379 111 W HA -0.140 4.512 4.660 -0.013 0.000 0.307 111 W C 2.353 178.875 176.519 0.004 0.000 1.200 111 W CA 1.927 59.268 57.345 -0.006 0.000 1.297 111 W CB -0.193 29.228 29.460 -0.064 0.000 1.140 111 W HN 0.267 nan 8.180 nan 0.000 0.507 112 R N 0.180 120.730 120.500 0.084 0.000 2.081 112 R HA -0.177 4.155 4.340 -0.012 0.000 0.235 112 R C 1.711 177.874 176.300 -0.228 0.000 1.131 112 R CA 1.854 57.880 56.100 -0.123 0.000 0.960 112 R CB -0.608 29.768 30.300 0.126 0.000 0.856 112 R HN 0.167 nan 8.270 nan 0.000 0.436 113 N N 0.005 118.623 118.700 -0.137 0.000 2.415 113 N HA -0.022 4.711 4.740 -0.012 0.000 0.176 113 N C 0.902 176.279 175.510 -0.222 0.000 1.042 113 N CA 0.859 53.818 53.050 -0.152 0.000 0.902 113 N CB 0.304 38.732 38.487 -0.098 0.000 0.986 113 N HN 0.310 nan 8.380 nan 0.000 0.447 114 R N -1.820 118.513 120.500 -0.279 0.000 2.517 114 R HA 0.335 4.667 4.340 -0.012 0.000 0.265 114 R C 0.800 176.962 176.300 -0.231 0.000 0.921 114 R CA 0.054 55.943 56.100 -0.351 0.000 1.054 114 R CB 0.522 30.406 30.300 -0.694 0.000 1.340 114 R HN 0.118 nan 8.270 nan 0.000 0.551 115 c N 0.505 118.923 118.600 -0.303 0.000 2.683 115 c HA 0.197 4.760 4.570 -0.012 0.000 0.491 115 c C 0.982 174.785 174.090 -0.479 0.000 1.342 115 c CA -0.439 55.740 56.329 -0.251 0.000 2.476 115 c CB 0.220 42.587 42.510 -0.238 0.000 3.150 115 c HN 0.252 nan 8.230 nan 0.000 0.551 116 K N 1.444 121.231 120.400 -1.021 0.000 2.491 116 K HA 0.267 4.579 4.320 -0.012 0.000 0.279 116 K C 1.148 177.511 176.600 -0.395 0.000 1.026 116 K CA 1.286 56.986 56.287 -0.977 0.000 1.070 116 K CB -0.203 31.600 32.500 -1.162 0.000 0.887 116 K HN 0.683 nan 8.250 nan 0.000 0.481 117 G N 2.721 111.398 108.800 -0.205 0.000 2.166 117 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.260 117 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.260 117 G C 0.184 175.050 174.900 -0.057 0.000 0.986 117 G CA 0.903 45.947 45.100 -0.093 0.000 0.683 117 G HN 0.831 nan 8.290 nan 0.000 0.527 118 T N -2.813 111.716 114.554 -0.041 0.000 2.923 118 T HA 0.549 4.892 4.350 -0.012 0.000 0.281 118 T C -0.134 174.600 174.700 0.056 0.000 0.995 118 T CA 0.061 62.168 62.100 0.012 0.000 0.985 118 T CB 2.018 70.914 68.868 0.048 0.000 1.114 118 T HN 0.064 nan 8.240 nan 0.000 0.548 119 D N 1.015 121.448 120.400 0.055 0.000 2.455 119 D HA 0.161 4.793 4.640 -0.012 0.000 0.234 119 D C 1.490 177.859 176.300 0.115 0.000 1.224 119 D CA -0.492 53.544 54.000 0.061 0.000 0.999 119 D CB -0.058 40.752 40.800 0.017 0.000 1.072 119 D HN 0.502 nan 8.370 nan 0.000 0.514 120 V N 1.734 121.760 119.914 0.187 0.000 3.041 120 V HA -0.136 3.976 4.120 -0.012 0.000 0.260 120 V C 2.074 178.343 176.094 0.292 0.000 1.105 120 V CA 0.978 63.481 62.300 0.338 0.000 1.125 120 V CB -0.729 31.289 31.823 0.325 0.000 0.730 120 V HN 0.371 nan 8.190 nan 0.000 0.479 121 Q N 1.874 121.773 119.800 0.164 0.000 2.181 121 Q HA -0.110 4.223 4.340 -0.012 0.000 0.205 121 Q C 2.128 178.182 176.000 0.090 0.000 0.980 121 Q CA 2.259 58.135 55.803 0.122 0.000 0.862 121 Q CB -0.744 28.041 28.738 0.078 0.000 0.905 121 Q HN 0.730 nan 8.270 nan 0.000 0.429 122 A N -0.833 121.996 122.820 0.014 0.000 2.019 122 A HA -0.149 4.164 4.320 -0.012 0.000 0.219 122 A C 1.451 178.956 177.584 -0.132 0.000 1.164 122 A CA 1.148 53.114 52.037 -0.119 0.000 0.644 122 A CB -1.039 17.805 19.000 -0.259 0.000 0.805 122 A HN 0.669 nan 8.150 nan 0.000 0.449 123 W N -0.171 121.171 121.300 0.069 0.000 2.961 123 W HA 0.202 4.854 4.660 -0.014 0.000 0.240 123 W C 1.136 177.692 176.519 0.062 0.000 1.305 123 W CA 0.549 57.940 57.345 0.077 0.000 1.465 123 W CB -0.072 29.446 29.460 0.096 0.000 1.135 123 W HN 0.495 nan 8.180 nan 0.000 0.688 124 I N -3.209 117.489 120.570 0.213 0.000 3.813 124 I HA 0.378 4.541 4.170 -0.012 0.000 0.323 124 I C 0.222 176.388 176.117 0.081 0.000 1.536 124 I CA -0.590 60.796 61.300 0.143 0.000 1.083 124 I CB -0.133 37.951 38.000 0.141 0.000 1.265 124 I HN -0.334 nan 8.210 nan 0.000 0.507 125 R N 1.931 122.463 120.500 0.054 0.000 2.254 125 R HA 0.519 4.852 4.340 -0.012 0.000 0.318 125 R C 0.850 177.161 176.300 0.019 0.000 1.031 125 R CA 0.494 56.608 56.100 0.024 0.000 0.905 125 R CB 1.371 31.668 30.300 -0.005 0.000 1.050 125 R HN 0.586 nan 8.270 nan 0.000 0.456 126 G N 2.138 110.949 108.800 0.018 0.000 2.132 126 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.234 126 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.234 126 G C -0.175 174.737 174.900 0.020 0.000 0.989 126 G CA -0.318 44.791 45.100 0.015 0.000 0.676 126 G HN 0.604 nan 8.290 nan 0.000 0.522 127 c N 0.337 118.953 118.600 0.027 0.000 2.303 127 c HA 0.659 5.222 4.570 -0.012 0.000 0.326 127 c C 1.018 175.121 174.090 0.022 0.000 1.285 127 c CA -0.977 55.368 56.329 0.026 0.000 1.675 127 c CB 1.035 43.566 42.510 0.035 0.000 2.289 127 c HN 0.568 nan 8.230 nan 0.000 0.512 128 R N 2.700 123.210 120.500 0.017 0.000 2.387 128 R HA 0.384 4.717 4.340 -0.012 0.000 0.321 128 R C -0.614 175.694 176.300 0.014 0.000 1.174 128 R CA 0.076 56.184 56.100 0.013 0.000 1.002 128 R CB -0.253 30.053 30.300 0.010 0.000 1.028 128 R HN 0.549 nan 8.270 nan 0.000 0.482 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 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