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 1g7m_1_C 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 0.000 176.535 176.600 -0.109 0.000 0.988 1 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 1 K CB 0.000 32.337 32.500 -0.272 0.000 1.064 2 V N 4.909 124.753 119.914 -0.117 0.000 2.334 2 V HA 0.435 4.592 4.120 0.063 0.000 0.281 2 V C -0.381 175.683 176.094 -0.051 0.000 1.016 2 V CA -0.595 61.706 62.300 0.001 0.000 0.832 2 V CB 0.433 32.283 31.823 0.045 0.000 0.999 2 V HN 0.560 nan 8.190 nan 0.000 0.439 3 F N 2.524 122.482 119.950 0.014 0.000 2.406 3 F HA 0.593 5.159 4.527 0.066 0.000 0.327 3 F C 1.267 176.984 175.800 -0.138 0.000 1.153 3 F CA 0.511 58.450 58.000 -0.101 0.000 1.218 3 F CB 0.867 39.728 39.000 -0.231 0.000 1.215 3 F HN 0.531 nan 8.300 nan 0.000 0.570 4 G N 1.050 109.901 108.800 0.084 0.000 2.451 4 G HA2 0.352 4.350 3.960 0.063 0.000 0.303 4 G HA3 0.352 4.350 3.960 0.063 0.000 0.303 4 G C 0.659 175.452 174.900 -0.179 0.000 1.166 4 G CA -0.782 44.328 45.100 0.017 0.000 0.884 4 G HN 0.773 nan 8.290 nan 0.000 0.514 5 R N -0.634 119.782 120.500 -0.140 0.000 2.081 5 R HA -0.105 4.273 4.340 0.063 0.000 0.235 5 R C 1.975 178.202 176.300 -0.122 0.000 1.131 5 R CA 1.825 57.794 56.100 -0.218 0.000 0.960 5 R CB -1.114 29.304 30.300 0.195 0.000 0.856 5 R HN 0.407 nan 8.270 nan 0.000 0.436 6 C N 1.208 120.494 119.300 -0.023 0.000 2.440 6 C HA -0.016 4.482 4.460 0.063 0.000 0.278 6 C C 2.612 177.584 174.990 -0.030 0.000 1.295 6 C CA 0.807 59.821 59.018 -0.007 0.000 1.738 6 C CB -0.776 26.976 27.740 0.020 0.000 1.987 6 C HN 0.644 nan 8.230 nan 0.000 0.492 7 E N 0.635 120.830 120.200 -0.009 0.000 2.072 7 E HA -0.220 4.168 4.350 0.063 0.000 0.191 7 E C 2.057 178.614 176.600 -0.071 0.000 0.985 7 E CA 1.002 57.435 56.400 0.056 0.000 0.801 7 E CB -0.155 29.671 29.700 0.209 0.000 0.750 7 E HN 0.503 nan 8.360 nan 0.000 0.452 8 L N 0.808 121.865 121.223 -0.277 0.000 2.056 8 L HA -0.051 4.327 4.340 0.063 0.000 0.207 8 L C 2.242 178.887 176.870 -0.375 0.000 1.078 8 L CA 2.077 56.531 54.840 -0.643 0.000 0.749 8 L CB -0.692 40.896 42.059 -0.785 0.000 0.901 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 A N -0.356 122.332 122.820 -0.222 0.000 1.883 9 A HA -0.145 4.213 4.320 0.063 0.000 0.217 9 A C 2.467 179.997 177.584 -0.090 0.000 1.186 9 A CA 1.964 53.934 52.037 -0.112 0.000 0.624 9 A CB -1.251 17.730 19.000 -0.031 0.000 0.822 9 A HN 0.568 nan 8.150 nan 0.000 0.444 10 A N -0.252 122.525 122.820 -0.072 0.000 1.908 10 A HA 0.132 4.490 4.320 0.063 0.000 0.218 10 A C 2.499 180.056 177.584 -0.046 0.000 1.181 10 A CA 2.227 54.240 52.037 -0.040 0.000 0.627 10 A CB -0.983 18.008 19.000 -0.014 0.000 0.818 10 A HN 1.075 nan 8.150 nan 0.000 0.445 11 A N -0.612 122.157 122.820 -0.086 0.000 1.898 11 A HA -0.066 4.292 4.320 0.063 0.000 0.216 11 A C 2.251 179.813 177.584 -0.038 0.000 1.181 11 A CA 1.702 53.706 52.037 -0.055 0.000 0.620 11 A CB -0.514 18.377 19.000 -0.181 0.000 0.819 11 A HN 0.527 nan 8.150 nan 0.000 0.442 12 M N -0.876 118.621 119.600 -0.172 0.000 2.175 12 M HA -0.124 4.394 4.480 0.063 0.000 0.264 12 M C 2.243 178.457 176.300 -0.143 0.000 1.063 12 M CA 1.846 57.021 55.300 -0.209 0.000 1.119 12 M CB -0.298 32.148 32.600 -0.256 0.000 1.377 12 M HN 0.457 nan 8.290 nan 0.000 0.415 13 K N 0.635 120.980 120.400 -0.093 0.000 2.057 13 K HA -0.126 4.231 4.320 0.063 0.000 0.207 13 K C 2.047 178.610 176.600 -0.061 0.000 1.049 13 K CA 1.286 57.531 56.287 -0.069 0.000 0.931 13 K CB 0.029 32.507 32.500 -0.037 0.000 0.714 13 K HN 0.213 nan 8.250 nan 0.000 0.440 14 R N -0.548 119.929 120.500 -0.039 0.000 2.152 14 R HA -0.120 4.258 4.340 0.063 0.000 0.232 14 R C 1.178 177.368 176.300 -0.183 0.000 1.117 14 R CA 1.359 57.405 56.100 -0.089 0.000 0.981 14 R CB -0.209 30.041 30.300 -0.083 0.000 0.870 14 R HN 0.379 nan 8.270 nan 0.000 0.451 15 H N -1.282 117.694 119.070 -0.157 0.000 2.524 15 H HA 0.189 4.781 4.556 0.060 0.000 0.280 15 H C 0.842 176.032 175.328 -0.231 0.000 1.018 15 H CA 0.569 56.505 56.048 -0.186 0.000 1.165 15 H CB 0.642 30.274 29.762 -0.217 0.000 1.411 15 H HN 0.398 nan 8.280 nan 0.000 0.569 16 G N 0.648 109.374 108.800 -0.124 0.000 2.176 16 G HA2 -0.283 3.715 3.960 0.063 0.000 0.252 16 G HA3 -0.283 3.715 3.960 0.063 0.000 0.252 16 G C 0.837 175.600 174.900 -0.228 0.000 1.024 16 G CA 0.434 45.452 45.100 -0.138 0.000 0.755 16 G HN 0.478 nan 8.290 nan 0.000 0.507 17 L N -0.389 120.622 121.223 -0.352 0.000 2.509 17 L HA 0.179 4.557 4.340 0.063 0.000 0.222 17 L C 1.255 177.944 176.870 -0.302 0.000 1.123 17 L CA 0.196 54.653 54.840 -0.638 0.000 0.856 17 L CB 0.119 41.497 42.059 -1.135 0.000 0.985 17 L HN 0.261 nan 8.230 nan 0.000 0.456 18 D N 0.996 121.336 120.400 -0.100 0.000 2.363 18 D HA -0.037 4.641 4.640 0.063 0.000 0.263 18 D C 0.672 177.049 176.300 0.129 0.000 1.258 18 D CA 0.424 54.458 54.000 0.056 0.000 0.907 18 D CB 0.155 40.977 40.800 0.037 0.000 1.107 18 D HN 0.059 nan 8.370 nan 0.000 0.495 19 N N 2.690 121.530 118.700 0.235 0.000 2.829 19 N HA -0.287 4.491 4.740 0.063 0.000 0.250 19 N C -1.181 174.467 175.510 0.231 0.000 1.090 19 N CA 0.317 53.496 53.050 0.215 0.000 0.781 19 N CB -1.989 36.569 38.487 0.119 0.000 1.124 19 N HN 0.476 nan 8.380 nan 0.000 0.559 20 Y N 2.115 122.526 120.300 0.186 0.000 2.569 20 Y HA 0.233 4.810 4.550 0.046 0.000 0.332 20 Y C 0.975 177.057 175.900 0.302 0.000 1.120 20 Y CA 0.311 58.505 58.100 0.156 0.000 1.416 20 Y CB 0.365 38.835 38.460 0.017 0.000 1.210 20 Y HN 0.174 nan 8.280 nan 0.000 0.528 21 R N 3.773 124.063 120.500 -0.350 0.000 3.875 21 R HA -0.204 4.173 4.340 0.063 0.000 0.321 21 R C 1.011 177.227 176.300 -0.140 0.000 1.196 21 R CA 0.985 56.935 56.100 -0.249 0.000 0.868 21 R CB -2.333 27.862 30.300 -0.175 0.000 1.333 21 R HN 1.530 nan 8.270 nan 0.000 0.522 22 G N -1.422 107.340 108.800 -0.064 0.000 2.159 22 G HA2 -0.375 3.623 3.960 0.063 0.000 0.256 22 G HA3 -0.375 3.623 3.960 0.063 0.000 0.256 22 G C -0.238 174.599 174.900 -0.104 0.000 0.977 22 G CA 0.442 45.479 45.100 -0.105 0.000 0.652 22 G HN 0.349 nan 8.290 nan 0.000 0.531 23 Y N 2.420 122.809 120.300 0.149 0.000 2.425 23 Y HA 0.508 5.088 4.550 0.050 0.000 0.347 23 Y C 1.310 177.379 175.900 0.281 0.000 0.976 23 Y CA -0.323 57.879 58.100 0.170 0.000 1.190 23 Y CB 1.040 39.568 38.460 0.114 0.000 1.136 23 Y HN 0.398 nan 8.280 nan 0.000 0.517 24 S N 2.721 118.620 115.700 0.333 0.000 2.566 24 S HA -0.049 4.458 4.470 0.063 0.000 0.280 24 S C 1.207 176.034 174.600 0.378 0.000 1.343 24 S CA -0.736 57.636 58.200 0.287 0.000 1.036 24 S CB 0.699 64.023 63.200 0.206 0.000 0.866 24 S HN 0.769 nan 8.310 nan 0.000 0.526 25 L N 3.263 124.679 121.223 0.322 0.000 2.081 25 L HA 0.054 4.432 4.340 0.063 0.000 0.212 25 L C 2.405 179.476 176.870 0.334 0.000 1.080 25 L CA 2.426 57.474 54.840 0.346 0.000 0.754 25 L CB -1.510 40.656 42.059 0.180 0.000 0.893 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.835 108.126 108.800 0.269 0.000 2.450 26 G HA2 -0.320 3.678 3.960 0.063 0.000 0.220 26 G HA3 -0.320 3.678 3.960 0.063 0.000 0.220 26 G C 1.477 176.514 174.900 0.228 0.000 1.130 26 G CA 0.840 46.103 45.100 0.272 0.000 0.760 26 G HN 0.500 nan 8.290 nan 0.000 0.557 27 N N 0.359 119.169 118.700 0.183 0.000 2.104 27 N HA -0.132 4.646 4.740 0.063 0.000 0.190 27 N C 1.960 177.346 175.510 -0.207 0.000 1.024 27 N CA 1.424 54.508 53.050 0.056 0.000 0.853 27 N CB -0.317 38.099 38.487 -0.118 0.000 1.008 27 N HN 0.606 nan 8.380 nan 0.000 0.424 28 W N 1.064 122.306 121.300 -0.096 0.000 2.418 28 W HA 0.016 4.705 4.660 0.047 0.000 0.292 28 W C 2.346 178.742 176.519 -0.205 0.000 1.213 28 W CA -0.035 57.165 57.345 -0.243 0.000 1.283 28 W CB -0.845 28.470 29.460 -0.241 0.000 1.119 28 W HN -0.199 nan 8.180 nan 0.000 0.542 29 V N -0.450 119.512 119.914 0.080 0.000 2.427 29 V HA -0.300 3.858 4.120 0.063 0.000 0.248 29 V C 2.174 178.166 176.094 -0.171 0.000 1.051 29 V CA 1.724 64.024 62.300 -0.001 0.000 1.048 29 V CB -1.080 30.777 31.823 0.056 0.000 0.666 29 V HN 0.413 nan 8.190 nan 0.000 0.456 30 c N 0.381 118.806 118.600 -0.292 0.000 2.446 30 c HA -0.047 4.561 4.570 0.063 0.000 0.277 30 c C 3.072 177.058 174.090 -0.174 0.000 1.275 30 c CA 0.803 56.819 56.329 -0.522 0.000 1.727 30 c CB -1.141 41.271 42.510 -0.164 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.486 31 A N 0.324 123.097 122.820 -0.079 0.000 1.902 31 A HA 0.106 4.464 4.320 0.063 0.000 0.217 31 A C 2.461 179.955 177.584 -0.150 0.000 1.181 31 A CA 2.141 54.124 52.037 -0.089 0.000 0.623 31 A CB -1.110 17.674 19.000 -0.361 0.000 0.818 31 A HN 0.801 nan 8.150 nan 0.000 0.443 32 A N -0.017 122.710 122.820 -0.155 0.000 1.902 32 A HA -0.151 4.207 4.320 0.063 0.000 0.217 32 A C 2.059 179.522 177.584 -0.202 0.000 1.181 32 A CA 2.380 54.379 52.037 -0.064 0.000 0.623 32 A CB -0.422 18.646 19.000 0.113 0.000 0.818 32 A HN 0.483 nan 8.150 nan 0.000 0.443 33 K N -0.328 119.763 120.400 -0.514 0.000 1.991 33 K HA -0.112 4.246 4.320 0.063 0.000 0.212 33 K C 1.365 177.502 176.600 -0.771 0.000 1.049 33 K CA 2.050 57.616 56.287 -1.201 0.000 0.932 33 K CB -0.744 30.813 32.500 -1.572 0.000 0.717 33 K HN 0.398 nan 8.250 nan 0.000 0.441 34 F N 0.861 120.594 119.950 -0.360 0.000 2.558 34 F HA 0.037 4.601 4.527 0.062 0.000 0.298 34 F C 2.136 177.867 175.800 -0.115 0.000 1.119 34 F CA 0.570 58.453 58.000 -0.195 0.000 1.451 34 F CB 0.162 39.083 39.000 -0.132 0.000 1.091 34 F HN 0.108 nan 8.300 nan 0.000 0.563 35 E N -0.449 119.772 120.200 0.036 0.000 2.099 35 E HA -0.032 4.355 4.350 0.063 0.000 0.191 35 E C 2.004 178.618 176.600 0.023 0.000 0.962 35 E CA 1.496 57.935 56.400 0.065 0.000 0.826 35 E CB -0.243 29.509 29.700 0.087 0.000 0.788 35 E HN 0.347 nan 8.360 nan 0.000 0.461 36 S N -0.718 114.966 115.700 -0.027 0.000 2.733 36 S HA 0.098 4.606 4.470 0.063 0.000 0.247 36 S C 0.503 175.065 174.600 -0.063 0.000 1.043 36 S CA 0.090 58.284 58.200 -0.010 0.000 1.066 36 S CB -0.089 63.140 63.200 0.047 0.000 1.045 36 S HN 0.298 nan 8.310 nan 0.000 0.586 37 N N 1.178 119.749 118.700 -0.214 0.000 2.735 37 N HA -0.220 4.558 4.740 0.063 0.000 0.248 37 N C -0.489 174.912 175.510 -0.183 0.000 1.083 37 N CA 0.656 53.494 53.050 -0.353 0.000 0.703 37 N CB -1.612 36.759 38.487 -0.193 0.000 1.005 37 N HN 0.674 nan 8.380 nan 0.000 0.550 38 F N -3.640 116.284 119.950 -0.044 0.000 3.034 38 F HA -0.297 4.267 4.527 0.061 0.000 0.286 38 F C 0.627 176.483 175.800 0.094 0.000 0.804 38 F CA 0.209 58.226 58.000 0.029 0.000 1.161 38 F CB -1.560 37.472 39.000 0.054 0.000 1.317 38 F HN 0.302 nan 8.300 nan 0.000 0.453 39 N N 1.433 120.257 118.700 0.207 0.000 2.426 39 N HA 0.164 4.942 4.740 0.063 0.000 0.257 39 N C 1.053 176.650 175.510 0.146 0.000 1.002 39 N CA 0.643 53.781 53.050 0.147 0.000 0.942 39 N CB 1.438 39.974 38.487 0.081 0.000 1.112 39 N HN 0.191 nan 8.380 nan 0.000 0.499 40 T N 0.802 115.449 114.554 0.155 0.000 2.962 40 T HA -0.105 4.283 4.350 0.063 0.000 0.270 40 T C 0.970 175.738 174.700 0.114 0.000 1.088 40 T CA 1.161 63.350 62.100 0.147 0.000 1.127 40 T CB -0.011 68.947 68.868 0.150 0.000 0.883 40 T HN 0.587 nan 8.240 nan 0.000 0.493 41 Q N 0.851 120.705 119.800 0.091 0.000 2.280 41 Q HA 0.511 4.889 4.340 0.063 0.000 0.201 41 Q C 0.785 176.833 176.000 0.081 0.000 0.890 41 Q CA -0.255 55.600 55.803 0.087 0.000 0.947 41 Q CB 0.243 29.018 28.738 0.062 0.000 1.081 41 Q HN 0.657 nan 8.270 nan 0.000 0.502 42 A N 1.409 124.274 122.820 0.075 0.000 2.540 42 A HA 0.242 4.599 4.320 0.063 0.000 0.239 42 A C 0.031 177.631 177.584 0.027 0.000 1.061 42 A CA 0.630 52.696 52.037 0.048 0.000 0.758 42 A CB 0.332 19.361 19.000 0.048 0.000 0.991 42 A HN 0.095 nan 8.150 nan 0.000 0.502 43 T N 1.990 116.531 114.554 -0.021 0.000 2.933 43 T HA 0.543 4.930 4.350 0.063 0.000 0.305 43 T C -0.902 173.734 174.700 -0.107 0.000 1.092 43 T CA -0.569 61.459 62.100 -0.119 0.000 1.008 43 T CB 1.373 70.163 68.868 -0.131 0.000 1.102 43 T HN 0.777 nan 8.240 nan 0.000 0.469 44 N N 1.250 119.859 118.700 -0.151 0.000 2.454 44 N HA 0.344 5.122 4.740 0.063 0.000 0.291 44 N C -1.135 174.315 175.510 -0.100 0.000 1.079 44 N CA -0.665 52.333 53.050 -0.086 0.000 0.893 44 N CB 1.345 39.810 38.487 -0.036 0.000 1.512 44 N HN 0.386 nan 8.380 nan 0.000 0.497 45 R N 2.291 122.752 120.500 -0.066 0.000 2.308 45 R HA 0.408 4.786 4.340 0.063 0.000 0.305 45 R C -0.273 176.018 176.300 -0.016 0.000 1.053 45 R CA -0.648 55.425 56.100 -0.045 0.000 0.957 45 R CB 0.633 30.916 30.300 -0.028 0.000 1.022 45 R HN 0.572 nan 8.270 nan 0.000 0.461 46 N N 1.222 119.921 118.700 -0.002 0.000 2.476 46 N HA 0.123 4.901 4.740 0.063 0.000 0.276 46 N C 1.300 176.820 175.510 0.016 0.000 1.204 46 N CA 0.114 53.173 53.050 0.014 0.000 0.974 46 N CB 0.913 39.418 38.487 0.029 0.000 1.204 46 N HN 0.651 nan 8.380 nan 0.000 0.543 47 T N -0.226 114.339 114.554 0.019 0.000 2.620 47 T HA -0.195 4.193 4.350 0.063 0.000 0.267 47 T C 0.626 175.338 174.700 0.019 0.000 1.044 47 T CA 1.522 63.632 62.100 0.017 0.000 1.161 47 T CB -0.767 68.112 68.868 0.018 0.000 0.862 47 T HN 0.713 nan 8.240 nan 0.000 0.438 48 D N 0.182 120.597 120.400 0.026 0.000 2.371 48 D HA 0.310 4.988 4.640 0.063 0.000 0.242 48 D C 1.291 177.606 176.300 0.026 0.000 1.218 48 D CA 0.097 54.114 54.000 0.027 0.000 0.945 48 D CB 0.596 41.419 40.800 0.038 0.000 1.137 48 D HN 0.201 nan 8.370 nan 0.000 0.464 49 G N -0.121 108.693 108.800 0.022 0.000 2.687 49 G HA2 -0.105 3.893 3.960 0.063 0.000 0.209 49 G HA3 -0.105 3.893 3.960 0.063 0.000 0.209 49 G C 0.470 175.393 174.900 0.037 0.000 1.146 49 G CA 0.062 45.176 45.100 0.024 0.000 0.787 49 G HN 0.358 nan 8.290 nan 0.000 0.532 50 S N -0.541 115.186 115.700 0.045 0.000 2.603 50 S HA 0.557 5.065 4.470 0.063 0.000 0.268 50 S C 0.119 174.747 174.600 0.047 0.000 1.317 50 S CA -0.073 58.167 58.200 0.068 0.000 1.012 50 S CB 1.424 64.677 63.200 0.088 0.000 0.926 50 S HN 0.179 nan 8.310 nan 0.000 0.539 51 T N 1.985 116.574 114.554 0.058 0.000 2.993 51 T HA 0.317 4.704 4.350 0.063 0.000 0.312 51 T C -1.640 172.977 174.700 -0.139 0.000 1.115 51 T CA -0.855 61.184 62.100 -0.101 0.000 1.027 51 T CB 1.287 70.025 68.868 -0.215 0.000 1.116 51 T HN 0.428 nan 8.240 nan 0.000 0.464 52 D N 1.956 122.238 120.400 -0.196 0.000 2.198 52 D HA 0.389 5.066 4.640 0.063 0.000 0.245 52 D C -0.780 175.389 176.300 -0.217 0.000 1.079 52 D CA -0.009 53.958 54.000 -0.055 0.000 0.854 52 D CB 1.131 41.952 40.800 0.034 0.000 1.148 52 D HN 0.428 nan 8.370 nan 0.000 0.456 53 Y N 0.297 120.667 120.300 0.118 0.000 2.429 53 Y HA 0.496 5.083 4.550 0.061 0.000 0.342 53 Y C 1.220 177.183 175.900 0.105 0.000 1.004 53 Y CA -0.354 57.807 58.100 0.101 0.000 1.075 53 Y CB 2.102 40.618 38.460 0.092 0.000 1.214 53 Y HN 0.642 nan 8.280 nan 0.000 0.455 54 G N 1.707 110.652 108.800 0.242 0.000 2.741 54 G HA2 -0.314 3.684 3.960 0.063 0.000 0.222 54 G HA3 -0.314 3.684 3.960 0.063 0.000 0.222 54 G C 0.495 175.478 174.900 0.137 0.000 1.364 54 G CA -0.054 45.151 45.100 0.175 0.000 0.866 54 G HN 0.817 nan 8.290 nan 0.000 0.555 55 I N -0.286 120.354 120.570 0.117 0.000 2.300 55 I HA -0.078 4.130 4.170 0.063 0.000 0.252 55 I C 2.075 178.228 176.117 0.060 0.000 1.119 55 I CA 2.111 63.468 61.300 0.095 0.000 1.384 55 I CB -0.130 37.909 38.000 0.065 0.000 1.062 55 I HN 0.417 nan 8.210 nan 0.000 0.426 56 L N 0.474 121.747 121.223 0.085 0.000 2.910 56 L HA 0.220 4.598 4.340 0.063 0.000 0.252 56 L C 0.054 177.130 176.870 0.344 0.000 1.195 56 L CA -0.198 54.706 54.840 0.106 0.000 1.003 56 L CB -0.040 42.060 42.059 0.067 0.000 1.328 56 L HN 0.164 nan 8.230 nan 0.000 0.540 57 Q N 1.513 121.461 119.800 0.247 0.000 2.437 57 Q HA -0.198 4.180 4.340 0.063 0.000 0.354 57 Q C -0.195 175.976 176.000 0.284 0.000 1.402 57 Q CA 0.859 56.808 55.803 0.244 0.000 1.020 57 Q CB -1.304 27.564 28.738 0.216 0.000 1.220 57 Q HN 0.323 nan 8.270 nan 0.000 0.368 58 I N 1.031 121.776 120.570 0.292 0.000 2.471 58 I HA 0.050 4.258 4.170 0.063 0.000 0.286 58 I C 1.148 177.473 176.117 0.347 0.000 1.079 58 I CA -0.265 61.202 61.300 0.278 0.000 1.398 58 I CB 0.433 38.590 38.000 0.260 0.000 1.403 58 I HN 0.189 nan 8.210 nan 0.000 0.530 59 N N 3.474 122.408 118.700 0.389 0.000 2.497 59 N HA -0.012 4.766 4.740 0.063 0.000 0.268 59 N C 1.093 176.829 175.510 0.376 0.000 1.171 59 N CA 0.160 53.434 53.050 0.373 0.000 0.948 59 N CB 0.825 39.535 38.487 0.371 0.000 1.069 59 N HN 0.579 nan 8.380 nan 0.000 0.460 60 S N 2.837 118.732 115.700 0.324 0.000 2.607 60 S HA -0.024 4.484 4.470 0.063 0.000 0.224 60 S C 1.598 176.262 174.600 0.106 0.000 0.969 60 S CA 0.237 58.586 58.200 0.249 0.000 0.927 60 S CB -0.056 63.351 63.200 0.345 0.000 0.772 60 S HN 0.708 nan 8.310 nan 0.000 0.533 61 R N -0.865 119.689 120.500 0.090 0.000 2.189 61 R HA 0.220 4.598 4.340 0.063 0.000 0.203 61 R C 1.070 177.179 176.300 -0.317 0.000 1.012 61 R CA 0.667 56.719 56.100 -0.080 0.000 1.015 61 R CB 0.017 30.306 30.300 -0.018 0.000 0.938 61 R HN 0.535 nan 8.270 nan 0.000 0.472 62 W N -1.986 119.141 121.300 -0.288 0.000 2.904 62 W HA 0.261 4.956 4.660 0.059 0.000 0.265 62 W C 0.871 176.863 176.519 -0.878 0.000 1.138 62 W CA -0.494 56.439 57.345 -0.687 0.000 1.455 62 W CB 0.132 28.969 29.460 -1.038 0.000 0.924 62 W HN 0.025 nan 8.180 nan 0.000 0.619 63 W N -0.711 120.717 121.300 0.213 0.000 2.777 63 W HA 0.232 4.919 4.660 0.045 0.000 0.260 63 W C 0.734 177.301 176.519 0.080 0.000 1.194 63 W CA 0.170 57.596 57.345 0.134 0.000 1.447 63 W CB -0.420 29.109 29.460 0.114 0.000 1.009 63 W HN -0.355 nan 8.180 nan 0.000 0.613 64 C N -0.158 119.288 119.300 0.243 0.000 2.779 64 C HA 0.720 5.218 4.460 0.063 0.000 0.314 64 C C -0.523 174.489 174.990 0.038 0.000 1.231 64 C CA -1.246 57.843 59.018 0.120 0.000 1.652 64 C CB 0.943 28.740 27.740 0.096 0.000 2.198 64 C HN 0.204 nan 8.230 nan 0.000 0.483 65 N N 0.696 119.388 118.700 -0.014 0.000 2.424 65 N HA 0.453 5.231 4.740 0.063 0.000 0.271 65 N C 0.254 175.718 175.510 -0.075 0.000 0.985 65 N CA -0.176 52.851 53.050 -0.038 0.000 0.921 65 N CB 1.116 39.580 38.487 -0.037 0.000 1.149 65 N HN 0.841 nan 8.380 nan 0.000 0.492 66 D N 2.205 122.568 120.400 -0.062 0.000 2.417 66 D HA 0.175 4.853 4.640 0.063 0.000 0.207 66 D C 0.869 177.153 176.300 -0.027 0.000 1.075 66 D CA 0.263 54.214 54.000 -0.082 0.000 0.851 66 D CB -0.292 40.482 40.800 -0.044 0.000 0.976 66 D HN 0.670 nan 8.370 nan 0.000 0.505 67 G N 0.883 109.672 108.800 -0.019 0.000 2.212 67 G HA2 -0.274 3.724 3.960 0.063 0.000 0.255 67 G HA3 -0.274 3.724 3.960 0.063 0.000 0.255 67 G C 0.816 175.717 174.900 0.001 0.000 1.062 67 G CA 0.229 45.321 45.100 -0.014 0.000 0.815 67 G HN 0.311 nan 8.290 nan 0.000 0.497 68 R N -1.433 119.075 120.500 0.013 0.000 2.688 68 R HA 0.087 4.464 4.340 0.063 0.000 0.236 68 R C 0.410 176.721 176.300 0.019 0.000 0.981 68 R CA 0.710 56.824 56.100 0.023 0.000 1.139 68 R CB -0.067 30.262 30.300 0.049 0.000 1.677 68 R HN 0.334 nan 8.270 nan 0.000 0.554 69 T N 4.581 119.146 114.554 0.019 0.000 2.749 69 T HA 0.329 4.717 4.350 0.063 0.000 0.295 69 T C -2.525 172.155 174.700 -0.033 0.000 0.936 69 T CA -1.099 61.004 62.100 0.005 0.000 1.060 69 T CB 1.673 70.553 68.868 0.020 0.000 0.904 69 T HN -0.135 nan 8.240 nan 0.000 0.500 70 P HA 0.244 nan 4.420 nan 0.000 0.264 70 P C 0.845 178.086 177.300 -0.097 0.000 1.193 70 P CA 0.504 63.571 63.100 -0.055 0.000 0.763 70 P CB 0.299 31.976 31.700 -0.039 0.000 0.810 71 G N 2.187 110.918 108.800 -0.115 0.000 2.314 71 G HA2 -0.247 3.751 3.960 0.063 0.000 0.292 71 G HA3 -0.247 3.751 3.960 0.063 0.000 0.292 71 G C 0.389 175.136 174.900 -0.254 0.000 1.059 71 G CA 0.134 45.130 45.100 -0.174 0.000 0.982 71 G HN 0.695 nan 8.290 nan 0.000 0.505 72 S N -0.812 114.768 115.700 -0.201 0.000 2.549 72 S HA 0.441 4.949 4.470 0.063 0.000 0.283 72 S C 1.800 176.225 174.600 -0.291 0.000 1.320 72 S CA -0.039 58.025 58.200 -0.226 0.000 1.058 72 S CB 0.539 63.661 63.200 -0.129 0.000 0.882 72 S HN 0.432 nan 8.310 nan 0.000 0.498 73 R N 2.860 123.123 120.500 -0.394 0.000 2.123 73 R HA 0.140 4.518 4.340 0.063 0.000 0.209 73 R C 0.547 176.715 176.300 -0.219 0.000 1.078 73 R CA 0.528 56.389 56.100 -0.398 0.000 1.028 73 R CB -1.512 28.388 30.300 -0.666 0.000 0.939 73 R HN 0.868 nan 8.270 nan 0.000 0.463 74 N N 0.841 119.441 118.700 -0.166 0.000 2.714 74 N HA -0.159 4.619 4.740 0.063 0.000 0.253 74 N C 0.029 175.540 175.510 0.002 0.000 1.024 74 N CA 0.106 53.127 53.050 -0.047 0.000 0.726 74 N CB -0.930 37.533 38.487 -0.040 0.000 0.908 74 N HN 0.032 nan 8.380 nan 0.000 0.542 75 L N -1.041 120.181 121.223 -0.002 0.000 2.353 75 L HA -0.033 4.345 4.340 0.063 0.000 0.220 75 L C 2.031 179.045 176.870 0.240 0.000 1.133 75 L CA 1.168 56.068 54.840 0.100 0.000 0.798 75 L CB -0.403 41.678 42.059 0.037 0.000 0.922 75 L HN 0.649 nan 8.230 nan 0.000 0.445 76 C N -1.219 118.248 119.300 0.279 0.000 2.791 76 C HA 0.250 4.748 4.460 0.063 0.000 0.270 76 C C 1.195 176.262 174.990 0.129 0.000 1.257 76 C CA -0.669 58.487 59.018 0.230 0.000 1.699 76 C CB -1.596 26.298 27.740 0.257 0.000 1.904 76 C HN 0.740 nan 8.230 nan 0.000 0.603 77 N N 0.958 119.717 118.700 0.097 0.000 2.642 77 N HA -0.210 4.568 4.740 0.063 0.000 0.269 77 N C -0.862 174.675 175.510 0.044 0.000 1.073 77 N CA 0.688 53.770 53.050 0.053 0.000 0.748 77 N CB -1.011 37.503 38.487 0.045 0.000 0.894 77 N HN 0.710 nan 8.380 nan 0.000 0.548 78 I N -0.049 120.545 120.570 0.041 0.000 2.828 78 I HA 0.434 4.642 4.170 0.063 0.000 0.295 78 I C -2.602 173.515 176.117 0.001 0.000 1.459 78 I CA -2.126 59.188 61.300 0.024 0.000 1.015 78 I CB 2.076 40.098 38.000 0.037 0.000 1.345 78 I HN -0.075 nan 8.210 nan 0.000 0.449 79 P HA 0.200 nan 4.420 nan 0.000 0.271 79 P C 0.231 177.465 177.300 -0.110 0.000 1.216 79 P CA -0.335 62.727 63.100 -0.064 0.000 0.771 79 P CB 0.677 32.345 31.700 -0.054 0.000 0.864 80 C N 1.391 120.559 119.300 -0.220 0.000 2.413 80 C HA -0.157 4.340 4.460 0.063 0.000 0.277 80 C C 2.758 177.524 174.990 -0.373 0.000 1.265 80 C CA 1.827 60.587 59.018 -0.430 0.000 1.752 80 C CB -1.761 25.351 27.740 -1.047 0.000 1.998 80 C HN 0.693 nan 8.230 nan 0.000 0.489 81 S N 1.992 117.528 115.700 -0.274 0.000 2.419 81 S HA -0.144 4.364 4.470 0.063 0.000 0.235 81 S C 1.881 176.448 174.600 -0.055 0.000 1.019 81 S CA 1.472 59.595 58.200 -0.129 0.000 0.982 81 S CB -0.504 62.650 63.200 -0.076 0.000 0.789 81 S HN 0.652 nan 8.310 nan 0.000 0.490 82 A N 1.583 124.370 122.820 -0.055 0.000 2.067 82 A HA 0.248 4.605 4.320 0.063 0.000 0.219 82 A C 2.162 179.749 177.584 0.006 0.000 1.158 82 A CA 1.072 53.099 52.037 -0.016 0.000 0.661 82 A CB -0.664 18.327 19.000 -0.013 0.000 0.801 82 A HN 0.607 nan 8.150 nan 0.000 0.452 83 L N -0.833 120.395 121.223 0.008 0.000 2.554 83 L HA 0.123 4.501 4.340 0.063 0.000 0.226 83 L C 0.519 177.444 176.870 0.090 0.000 1.137 83 L CA 0.139 55.014 54.840 0.057 0.000 0.863 83 L CB -0.202 41.916 42.059 0.097 0.000 0.985 83 L HN 0.278 nan 8.230 nan 0.000 0.451 84 L N -0.311 120.960 121.223 0.080 0.000 3.064 84 L HA 0.218 4.596 4.340 0.063 0.000 0.233 84 L C 0.505 177.416 176.870 0.069 0.000 1.333 84 L CA -0.062 54.839 54.840 0.102 0.000 1.140 84 L CB 0.026 42.158 42.059 0.123 0.000 1.519 84 L HN 0.050 nan 8.230 nan 0.000 0.493 85 S N -1.458 114.280 115.700 0.062 0.000 2.689 85 S HA 0.376 4.884 4.470 0.063 0.000 0.306 85 S C 1.082 175.720 174.600 0.062 0.000 1.104 85 S CA -0.452 57.777 58.200 0.048 0.000 0.973 85 S CB 2.013 65.235 63.200 0.036 0.000 1.121 85 S HN 0.201 nan 8.310 nan 0.000 0.523 86 S N 1.156 116.882 115.700 0.043 0.000 2.489 86 S HA 0.063 4.570 4.470 0.063 0.000 0.228 86 S C 0.130 174.793 174.600 0.105 0.000 0.995 86 S CA 0.338 58.561 58.200 0.038 0.000 0.934 86 S CB -0.240 62.947 63.200 -0.022 0.000 0.771 86 S HN 0.740 nan 8.310 nan 0.000 0.522 87 D N 1.496 121.942 120.400 0.077 0.000 2.274 87 D HA 0.179 4.857 4.640 0.063 0.000 0.239 87 D C 0.988 177.304 176.300 0.027 0.000 1.104 87 D CA -0.545 53.497 54.000 0.070 0.000 0.840 87 D CB 0.642 41.472 40.800 0.050 0.000 1.100 87 D HN 0.284 nan 8.370 nan 0.000 0.477 88 I N 0.707 121.254 120.570 -0.040 0.000 3.564 88 I HA -0.014 4.194 4.170 0.063 0.000 0.294 88 I C 1.266 177.226 176.117 -0.262 0.000 1.289 88 I CA -0.123 61.085 61.300 -0.153 0.000 1.325 88 I CB -0.269 37.568 38.000 -0.271 0.000 1.039 88 I HN 0.117 nan 8.210 nan 0.000 0.474 89 T N 2.181 116.593 114.554 -0.237 0.000 2.620 89 T HA -0.301 4.087 4.350 0.063 0.000 0.267 89 T C 2.162 176.813 174.700 -0.081 0.000 1.044 89 T CA 2.364 64.376 62.100 -0.146 0.000 1.161 89 T CB -0.421 68.502 68.868 0.091 0.000 0.862 89 T HN 0.652 nan 8.240 nan 0.000 0.438 90 A N 1.137 123.933 122.820 -0.040 0.000 1.902 90 A HA -0.110 4.248 4.320 0.063 0.000 0.217 90 A C 2.652 180.222 177.584 -0.024 0.000 1.181 90 A CA 2.100 54.128 52.037 -0.016 0.000 0.623 90 A CB -0.919 18.084 19.000 0.004 0.000 0.818 90 A HN 0.456 nan 8.150 nan 0.000 0.443 91 S N -0.502 115.174 115.700 -0.041 0.000 2.368 91 S HA -0.126 4.381 4.470 0.063 0.000 0.225 91 S C 1.919 176.476 174.600 -0.071 0.000 1.030 91 S CA 1.464 59.649 58.200 -0.025 0.000 0.999 91 S CB -0.465 62.720 63.200 -0.025 0.000 0.844 91 S HN 0.356 nan 8.310 nan 0.000 0.459 92 V N 2.664 122.477 119.914 -0.168 0.000 2.295 92 V HA -0.218 3.940 4.120 0.063 0.000 0.246 92 V C 1.937 177.918 176.094 -0.189 0.000 1.049 92 V CA 1.713 63.870 62.300 -0.240 0.000 1.024 92 V CB -1.023 30.591 31.823 -0.349 0.000 0.648 92 V HN 0.503 nan 8.190 nan 0.000 0.447 93 N N -0.671 117.958 118.700 -0.119 0.000 2.061 93 N HA -0.270 4.507 4.740 0.063 0.000 0.193 93 N C 1.961 177.438 175.510 -0.055 0.000 1.030 93 N CA 1.738 54.740 53.050 -0.080 0.000 0.856 93 N CB -0.325 38.146 38.487 -0.027 0.000 1.023 93 N HN 0.547 nan 8.380 nan 0.000 0.424 94 C N 0.926 120.212 119.300 -0.022 0.000 2.453 94 C HA 0.041 4.539 4.460 0.063 0.000 0.277 94 C C 2.926 177.893 174.990 -0.040 0.000 1.262 94 C CA 0.991 60.013 59.018 0.006 0.000 1.718 94 C CB -1.202 26.568 27.740 0.050 0.000 2.031 94 C HN 0.480 nan 8.230 nan 0.000 0.480 95 A N 0.206 123.026 122.820 0.001 0.000 1.940 95 A HA -0.211 4.146 4.320 0.063 0.000 0.219 95 A C 2.210 179.831 177.584 0.063 0.000 1.176 95 A CA 1.955 54.073 52.037 0.134 0.000 0.631 95 A CB -0.636 18.481 19.000 0.194 0.000 0.814 95 A HN 0.771 nan 8.150 nan 0.000 0.446 96 K N -0.577 119.750 120.400 -0.122 0.000 2.147 96 K HA -0.159 4.199 4.320 0.063 0.000 0.205 96 K C 2.170 178.812 176.600 0.072 0.000 1.049 96 K CA 1.627 57.797 56.287 -0.195 0.000 0.936 96 K CB -0.109 32.149 32.500 -0.403 0.000 0.722 96 K HN 0.541 nan 8.250 nan 0.000 0.446 97 K N 1.127 121.539 120.400 0.019 0.000 2.155 97 K HA -0.049 4.309 4.320 0.063 0.000 0.203 97 K C 1.901 178.495 176.600 -0.011 0.000 1.052 97 K CA 0.804 57.126 56.287 0.057 0.000 0.948 97 K CB 0.096 32.646 32.500 0.083 0.000 0.728 97 K HN 0.042 nan 8.250 nan 0.000 0.448 98 I N 1.028 121.473 120.570 -0.208 0.000 2.252 98 I HA -0.141 4.066 4.170 0.063 0.000 0.245 98 I C 0.476 176.498 176.117 -0.158 0.000 1.102 98 I CA 0.540 61.547 61.300 -0.489 0.000 1.385 98 I CB 0.162 37.644 38.000 -0.864 0.000 1.064 98 I HN -0.135 nan 8.210 nan 0.000 0.414 99 V N 2.426 122.385 119.914 0.074 0.000 2.313 99 V HA 0.028 4.186 4.120 0.063 0.000 0.252 99 V C 1.303 177.524 176.094 0.213 0.000 1.112 99 V CA 0.340 62.759 62.300 0.198 0.000 0.984 99 V CB 0.344 32.436 31.823 0.449 0.000 1.157 99 V HN 0.390 nan 8.190 nan 0.000 0.493 100 S N 1.929 117.694 115.700 0.109 0.000 2.501 100 S HA 0.075 4.583 4.470 0.063 0.000 0.220 100 S C 0.424 175.047 174.600 0.038 0.000 0.997 100 S CA 0.292 58.543 58.200 0.085 0.000 0.919 100 S CB -0.011 63.235 63.200 0.077 0.000 0.778 100 S HN 0.835 nan 8.310 nan 0.000 0.523 101 D N -1.271 119.155 120.400 0.044 0.000 2.744 101 D HA 0.512 5.190 4.640 0.063 0.000 0.304 101 D C 0.936 177.262 176.300 0.044 0.000 1.179 101 D CA -0.340 53.669 54.000 0.014 0.000 1.024 101 D CB 0.232 41.039 40.800 0.011 0.000 1.453 101 D HN -0.060 nan 8.370 nan 0.000 0.529 102 G N -1.216 107.568 108.800 -0.027 0.000 2.708 102 G HA2 -0.124 3.874 3.960 0.063 0.000 0.210 102 G HA3 -0.124 3.874 3.960 0.063 0.000 0.210 102 G C 0.377 175.252 174.900 -0.042 0.000 1.141 102 G CA 0.274 45.300 45.100 -0.123 0.000 0.788 102 G HN 0.429 nan 8.290 nan 0.000 0.531 103 N N -0.824 117.935 118.700 0.097 0.000 2.159 103 N HA 0.142 4.920 4.740 0.063 0.000 0.217 103 N C 2.018 177.604 175.510 0.126 0.000 1.223 103 N CA 0.443 53.581 53.050 0.146 0.000 0.896 103 N CB 0.558 39.094 38.487 0.082 0.000 1.064 103 N HN 0.114 nan 8.380 nan 0.000 0.518 104 G N 0.380 109.258 108.800 0.131 0.000 2.470 104 G HA2 -0.206 3.791 3.960 0.063 0.000 0.220 104 G HA3 -0.206 3.791 3.960 0.063 0.000 0.220 104 G C 1.261 176.065 174.900 -0.161 0.000 1.121 104 G CA 0.448 45.552 45.100 0.007 0.000 0.766 104 G HN 0.255 nan 8.290 nan 0.000 0.553 105 M N 0.795 120.126 119.600 -0.449 0.000 2.630 105 M HA 0.023 4.541 4.480 0.063 0.000 0.254 105 M C 1.538 177.640 176.300 -0.329 0.000 1.092 105 M CA 0.322 55.158 55.300 -0.772 0.000 1.087 105 M CB -0.171 31.095 32.600 -2.223 0.000 1.453 105 M HN 0.106 nan 8.290 nan 0.000 0.509 106 N N 0.928 119.568 118.700 -0.101 0.000 2.573 106 N HA -0.038 4.740 4.740 0.063 0.000 0.187 106 N C 1.482 176.990 175.510 -0.003 0.000 1.107 106 N CA 0.744 53.872 53.050 0.129 0.000 0.918 106 N CB -0.035 38.527 38.487 0.125 0.000 0.966 106 N HN 0.331 nan 8.380 nan 0.000 0.448 107 A N -0.296 122.407 122.820 -0.196 0.000 2.121 107 A HA -0.083 4.275 4.320 0.063 0.000 0.218 107 A C 0.493 177.745 177.584 -0.554 0.000 1.154 107 A CA 0.472 52.218 52.037 -0.484 0.000 0.679 107 A CB -0.101 18.344 19.000 -0.924 0.000 0.795 107 A HN 0.257 nan 8.150 nan 0.000 0.458 108 W N -0.141 121.125 121.300 -0.056 0.000 2.318 108 W HA 0.398 5.092 4.660 0.055 0.000 0.315 108 W C 0.550 177.117 176.519 0.080 0.000 1.033 108 W CA -0.980 56.367 57.345 0.005 0.000 1.275 108 W CB 1.228 30.675 29.460 -0.021 0.000 1.250 108 W HN -0.062 nan 8.180 nan 0.000 0.421 109 V N 3.631 123.660 119.914 0.191 0.000 2.332 109 V HA -0.355 3.803 4.120 0.063 0.000 0.248 109 V C 2.333 178.495 176.094 0.113 0.000 1.055 109 V CA 2.809 65.183 62.300 0.125 0.000 1.038 109 V CB -1.052 30.811 31.823 0.067 0.000 0.651 109 V HN 0.699 nan 8.190 nan 0.000 0.450 110 A N -0.941 121.964 122.820 0.142 0.000 1.908 110 A HA -0.305 4.053 4.320 0.063 0.000 0.218 110 A C 1.955 179.531 177.584 -0.014 0.000 1.181 110 A CA 2.150 54.218 52.037 0.052 0.000 0.627 110 A CB -0.932 18.150 19.000 0.135 0.000 0.818 110 A HN 0.764 nan 8.150 nan 0.000 0.445 111 W N 0.500 121.780 121.300 -0.033 0.000 2.355 111 W HA -0.165 4.541 4.660 0.078 0.000 0.309 111 W C 2.440 178.904 176.519 -0.091 0.000 1.206 111 W CA 2.026 59.316 57.345 -0.092 0.000 1.284 111 W CB -0.213 29.188 29.460 -0.098 0.000 1.145 111 W HN 0.293 nan 8.180 nan 0.000 0.502 112 R N 0.313 120.830 120.500 0.030 0.000 2.081 112 R HA -0.183 4.195 4.340 0.063 0.000 0.235 112 R C 1.754 177.868 176.300 -0.310 0.000 1.131 112 R CA 2.184 58.172 56.100 -0.186 0.000 0.960 112 R CB -0.801 29.555 30.300 0.094 0.000 0.856 112 R HN 0.375 nan 8.270 nan 0.000 0.436 113 N N -0.797 117.771 118.700 -0.219 0.000 2.376 113 N HA -0.024 4.754 4.740 0.063 0.000 0.177 113 N C 1.140 176.456 175.510 -0.324 0.000 1.024 113 N CA 0.582 53.497 53.050 -0.225 0.000 0.893 113 N CB 0.281 38.679 38.487 -0.149 0.000 0.980 113 N HN 0.190 nan 8.380 nan 0.000 0.439 114 R N -1.097 119.126 120.500 -0.462 0.000 2.487 114 R HA 0.309 4.687 4.340 0.063 0.000 0.272 114 R C 0.720 176.672 176.300 -0.579 0.000 0.928 114 R CA 0.039 55.758 56.100 -0.634 0.000 1.077 114 R CB 0.444 30.036 30.300 -1.181 0.000 1.265 114 R HN 0.213 nan 8.270 nan 0.000 0.537 115 c N 0.611 118.868 118.600 -0.572 0.000 2.378 115 c HA 0.174 4.781 4.570 0.063 0.000 0.389 115 c C 1.077 174.833 174.090 -0.556 0.000 1.394 115 c CA -0.377 55.675 56.329 -0.463 0.000 2.275 115 c CB 0.063 42.284 42.510 -0.482 0.000 2.567 115 c HN 0.263 nan 8.230 nan 0.000 0.556 116 K N 1.181 120.971 120.400 -1.017 0.000 2.472 116 K HA 0.317 4.675 4.320 0.063 0.000 0.280 116 K C 1.083 177.459 176.600 -0.373 0.000 1.028 116 K CA 1.270 57.062 56.287 -0.826 0.000 1.045 116 K CB -0.183 31.652 32.500 -1.108 0.000 0.902 116 K HN 0.679 nan 8.250 nan 0.000 0.478 117 G N 2.385 111.068 108.800 -0.194 0.000 2.194 117 G HA2 -0.279 3.719 3.960 0.063 0.000 0.236 117 G HA3 -0.279 3.719 3.960 0.063 0.000 0.236 117 G C 0.158 175.015 174.900 -0.071 0.000 0.987 117 G CA 0.435 45.469 45.100 -0.110 0.000 0.635 117 G HN 0.847 nan 8.290 nan 0.000 0.520 118 T N -2.073 112.441 114.554 -0.068 0.000 2.937 118 T HA 0.565 4.953 4.350 0.063 0.000 0.283 118 T C -0.227 174.497 174.700 0.040 0.000 1.012 118 T CA 0.258 62.352 62.100 -0.011 0.000 0.997 118 T CB 2.116 70.989 68.868 0.008 0.000 1.136 118 T HN 0.040 nan 8.240 nan 0.000 0.551 119 D N 1.347 121.776 120.400 0.048 0.000 2.600 119 D HA 0.117 4.795 4.640 0.063 0.000 0.226 119 D C 1.672 178.047 176.300 0.125 0.000 1.119 119 D CA -0.362 53.675 54.000 0.062 0.000 1.051 119 D CB -0.443 40.368 40.800 0.019 0.000 1.106 119 D HN 0.520 nan 8.370 nan 0.000 0.491 120 V N 1.114 121.149 119.914 0.202 0.000 2.720 120 V HA -0.228 3.930 4.120 0.063 0.000 0.256 120 V C 2.018 178.322 176.094 0.350 0.000 1.082 120 V CA 1.455 63.980 62.300 0.374 0.000 1.101 120 V CB -0.789 31.227 31.823 0.321 0.000 0.693 120 V HN 0.459 nan 8.190 nan 0.000 0.479 121 Q N 0.687 120.610 119.800 0.206 0.000 2.291 121 Q HA -0.150 4.228 4.340 0.063 0.000 0.206 121 Q C 2.235 178.310 176.000 0.125 0.000 0.976 121 Q CA 1.621 57.522 55.803 0.164 0.000 0.875 121 Q CB -0.332 28.471 28.738 0.108 0.000 0.927 121 Q HN 0.782 nan 8.270 nan 0.000 0.450 122 A N -0.148 122.705 122.820 0.055 0.000 2.024 122 A HA -0.189 4.168 4.320 0.063 0.000 0.220 122 A C 1.350 178.870 177.584 -0.107 0.000 1.164 122 A CA 1.160 53.148 52.037 -0.082 0.000 0.643 122 A CB -1.022 17.848 19.000 -0.217 0.000 0.806 122 A HN 0.643 nan 8.150 nan 0.000 0.451 123 W N 0.001 121.351 121.300 0.085 0.000 2.465 123 W HA 0.047 4.746 4.660 0.065 0.000 0.268 123 W C 1.783 178.347 176.519 0.074 0.000 1.242 123 W CA 1.017 58.421 57.345 0.098 0.000 1.248 123 W CB -0.125 29.417 29.460 0.137 0.000 1.118 123 W HN 0.528 nan 8.180 nan 0.000 0.587 124 I N -3.123 117.594 120.570 0.244 0.000 4.227 124 I HA 0.315 4.523 4.170 0.063 0.000 0.334 124 I C 0.815 176.988 176.117 0.093 0.000 1.341 124 I CA -0.471 60.924 61.300 0.158 0.000 1.123 124 I CB -0.281 37.807 38.000 0.146 0.000 1.097 124 I HN -0.369 nan 8.210 nan 0.000 0.399 125 R N 2.587 123.131 120.500 0.072 0.000 2.522 125 R HA 0.261 4.639 4.340 0.063 0.000 0.284 125 R C 1.158 177.476 176.300 0.031 0.000 1.032 125 R CA 1.156 57.281 56.100 0.041 0.000 1.049 125 R CB 0.372 30.684 30.300 0.021 0.000 0.956 125 R HN 0.603 nan 8.270 nan 0.000 0.422 126 G N 1.700 110.516 108.800 0.027 0.000 2.176 126 G HA2 -0.288 3.709 3.960 0.063 0.000 0.253 126 G HA3 -0.288 3.709 3.960 0.063 0.000 0.253 126 G C 0.230 175.145 174.900 0.025 0.000 0.979 126 G CA -0.071 45.042 45.100 0.021 0.000 0.641 126 G HN 0.633 nan 8.290 nan 0.000 0.530 127 C N 0.740 120.059 119.300 0.033 0.000 2.534 127 C HA 0.829 5.327 4.460 0.063 0.000 0.385 127 C C 1.186 176.191 174.990 0.024 0.000 1.264 127 C CA 0.252 59.289 59.018 0.031 0.000 2.342 127 C CB 0.443 28.205 27.740 0.038 0.000 2.564 127 C HN 1.004 nan 8.230 nan 0.000 0.603 128 R N 2.117 122.629 120.500 0.019 0.000 2.202 128 R HA 0.716 5.094 4.340 0.063 0.000 0.334 128 R C -0.773 175.535 176.300 0.013 0.000 1.036 128 R CA -0.027 56.082 56.100 0.015 0.000 0.878 128 R CB -0.244 30.064 30.300 0.013 0.000 1.067 128 R HN 0.890 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.378 4.340 0.063 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.065 42.059 0.009 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502