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 1ja4_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 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 2 V N 5.491 125.353 119.914 -0.086 0.000 2.347 2 V HA 0.467 4.574 4.120 -0.022 0.000 0.280 2 V C -0.211 175.852 176.094 -0.052 0.000 1.021 2 V CA -0.565 61.755 62.300 0.034 0.000 0.847 2 V CB 0.313 32.157 31.823 0.034 0.000 0.990 2 V HN 0.508 nan 8.190 nan 0.000 0.444 3 F N 2.557 122.503 119.950 -0.007 0.000 2.382 3 F HA 0.649 5.174 4.527 -0.003 0.000 0.331 3 F C 1.240 176.957 175.800 -0.138 0.000 1.121 3 F CA 0.294 58.261 58.000 -0.055 0.000 1.183 3 F CB 0.857 39.833 39.000 -0.041 0.000 1.207 3 F HN 0.568 nan 8.300 nan 0.000 0.555 4 G N 0.932 109.727 108.800 -0.008 0.000 2.537 4 G HA2 0.274 4.221 3.960 -0.022 0.000 0.297 4 G HA3 0.274 4.221 3.960 -0.022 0.000 0.297 4 G C 0.721 175.449 174.900 -0.286 0.000 1.310 4 G CA -0.631 44.383 45.100 -0.144 0.000 1.027 4 G HN 0.687 nan 8.290 nan 0.000 0.505 5 R N -1.476 118.841 120.500 -0.304 0.000 2.070 5 R HA -0.091 4.236 4.340 -0.022 0.000 0.232 5 R C 1.665 177.893 176.300 -0.119 0.000 1.138 5 R CA 1.920 57.841 56.100 -0.299 0.000 0.936 5 R CB -0.679 29.549 30.300 -0.120 0.000 0.839 5 R HN 0.415 nan 8.270 nan 0.000 0.429 6 c N 0.795 119.366 118.600 -0.048 0.000 2.559 6 c HA 0.173 4.730 4.570 -0.022 0.000 0.300 6 c C 1.596 175.697 174.090 0.018 0.000 1.288 6 c CA -0.397 55.934 56.329 0.003 0.000 1.699 6 c CB -0.834 41.685 42.510 0.014 0.000 1.819 6 c HN 0.618 nan 8.230 nan 0.000 0.600 7 E N 0.185 120.400 120.200 0.026 0.000 2.452 7 E HA 0.035 4.372 4.350 -0.022 0.000 0.197 7 E C 1.566 178.320 176.600 0.256 0.000 1.022 7 E CA 0.334 56.810 56.400 0.127 0.000 0.890 7 E CB 0.244 30.013 29.700 0.115 0.000 0.918 7 E HN 0.518 nan 8.360 nan 0.000 0.496 8 L N -0.773 120.503 121.223 0.088 0.000 2.817 8 L HA 0.455 4.782 4.340 -0.022 0.000 0.248 8 L C 1.398 178.235 176.870 -0.055 0.000 1.133 8 L CA 0.615 55.421 54.840 -0.057 0.000 0.935 8 L CB 0.818 42.806 42.059 -0.118 0.000 1.266 8 L HN 0.075 nan 8.230 nan 0.000 0.535 9 A N -0.877 121.944 122.820 0.003 0.000 2.195 9 A HA 0.542 4.849 4.320 -0.022 0.000 0.210 9 A C 2.054 179.646 177.584 0.013 0.000 1.165 9 A CA 0.797 52.845 52.037 0.018 0.000 0.806 9 A CB -0.217 18.818 19.000 0.058 0.000 0.847 9 A HN 0.380 nan 8.150 nan 0.000 0.482 10 A N -0.625 122.202 122.820 0.012 0.000 2.014 10 A HA 0.534 4.841 4.320 -0.022 0.000 0.210 10 A C 2.133 179.714 177.584 -0.006 0.000 1.188 10 A CA 1.028 53.072 52.037 0.011 0.000 0.731 10 A CB -0.498 18.515 19.000 0.022 0.000 0.858 10 A HN 0.842 nan 8.150 nan 0.000 0.464 11 A N -0.508 122.302 122.820 -0.016 0.000 2.209 11 A HA 0.111 4.418 4.320 -0.022 0.000 0.212 11 A C 1.977 179.516 177.584 -0.075 0.000 1.158 11 A CA 1.125 53.144 52.037 -0.029 0.000 0.742 11 A CB -0.576 18.412 19.000 -0.020 0.000 0.790 11 A HN 0.511 nan 8.150 nan 0.000 0.472 12 M N -1.336 118.201 119.600 -0.105 0.000 2.334 12 M HA 0.000 4.467 4.480 -0.022 0.000 0.266 12 M C 2.104 178.332 176.300 -0.121 0.000 1.082 12 M CA 1.308 56.503 55.300 -0.175 0.000 1.141 12 M CB -0.048 32.424 32.600 -0.213 0.000 1.380 12 M HN 0.376 nan 8.290 nan 0.000 0.440 13 K N 0.473 120.840 120.400 -0.055 0.000 2.361 13 K HA -0.045 4.262 4.320 -0.022 0.000 0.196 13 K C 2.003 178.593 176.600 -0.017 0.000 1.039 13 K CA 0.461 56.734 56.287 -0.024 0.000 1.001 13 K CB 0.202 32.705 32.500 0.005 0.000 0.795 13 K HN 0.128 nan 8.250 nan 0.000 0.495 14 R N -0.563 119.930 120.500 -0.012 0.000 2.235 14 R HA -0.118 4.209 4.340 -0.022 0.000 0.213 14 R C 1.471 177.773 176.300 0.004 0.000 1.059 14 R CA 1.097 57.196 56.100 -0.002 0.000 0.997 14 R CB -0.023 30.281 30.300 0.006 0.000 0.884 14 R HN 0.298 nan 8.270 nan 0.000 0.462 15 H N -1.192 117.806 119.070 -0.120 0.000 2.652 15 H HA 0.124 4.666 4.556 -0.022 0.000 0.274 15 H C 0.507 175.726 175.328 -0.181 0.000 1.021 15 H CA 0.884 56.841 56.048 -0.151 0.000 1.187 15 H CB 0.831 30.478 29.762 -0.191 0.000 1.505 15 H HN 0.476 nan 8.280 nan 0.000 0.530 16 G N 1.486 110.226 108.800 -0.099 0.000 2.159 16 G HA2 -0.253 3.694 3.960 -0.022 0.000 0.256 16 G HA3 -0.253 3.694 3.960 -0.022 0.000 0.256 16 G C 1.091 175.938 174.900 -0.089 0.000 0.977 16 G CA 0.371 45.409 45.100 -0.104 0.000 0.652 16 G HN 0.432 nan 8.290 nan 0.000 0.531 17 L N 0.660 121.800 121.223 -0.137 0.000 2.622 17 L HA 0.127 4.454 4.340 -0.022 0.000 0.233 17 L C 1.294 178.276 176.870 0.187 0.000 1.156 17 L CA 0.318 55.109 54.840 -0.082 0.000 0.866 17 L CB -0.131 41.693 42.059 -0.392 0.000 0.980 17 L HN 0.276 nan 8.230 nan 0.000 0.448 18 D N 1.459 121.934 120.400 0.126 0.000 2.479 18 D HA -0.122 4.505 4.640 -0.022 0.000 0.257 18 D C 0.444 176.868 176.300 0.207 0.000 1.230 18 D CA 0.498 54.596 54.000 0.163 0.000 0.912 18 D CB -0.066 40.793 40.800 0.099 0.000 1.130 18 D HN 0.164 nan 8.370 nan 0.000 0.515 19 N N 2.078 120.920 118.700 0.237 0.000 2.721 19 N HA -0.318 4.409 4.740 -0.022 0.000 0.249 19 N C -0.946 174.689 175.510 0.209 0.000 1.072 19 N CA 0.345 53.505 53.050 0.183 0.000 0.710 19 N CB -1.451 37.097 38.487 0.101 0.000 0.993 19 N HN 0.447 nan 8.380 nan 0.000 0.547 20 Y N 1.359 121.785 120.300 0.210 0.000 2.496 20 Y HA 0.212 4.750 4.550 -0.020 0.000 0.334 20 Y C 1.203 177.223 175.900 0.201 0.000 1.080 20 Y CA -0.350 57.867 58.100 0.196 0.000 1.355 20 Y CB 0.257 38.859 38.460 0.235 0.000 1.193 20 Y HN 0.232 nan 8.280 nan 0.000 0.523 21 R N 4.393 124.632 120.500 -0.436 0.000 3.405 21 R HA -0.215 4.112 4.340 -0.022 0.000 0.258 21 R C 0.810 176.875 176.300 -0.392 0.000 1.030 21 R CA 1.220 57.052 56.100 -0.447 0.000 0.691 21 R CB -1.597 28.336 30.300 -0.612 0.000 1.093 21 R HN 1.542 nan 8.270 nan 0.000 0.448 22 G N -2.354 106.267 108.800 -0.298 0.000 2.159 22 G HA2 -0.346 3.601 3.960 -0.022 0.000 0.256 22 G HA3 -0.346 3.601 3.960 -0.022 0.000 0.256 22 G C -0.492 174.105 174.900 -0.506 0.000 0.977 22 G CA 0.328 45.194 45.100 -0.390 0.000 0.652 22 G HN 0.374 nan 8.290 nan 0.000 0.531 23 Y N 2.094 122.402 120.300 0.014 0.000 2.356 23 Y HA 0.589 5.126 4.550 -0.021 0.000 0.334 23 Y C 0.926 176.904 175.900 0.131 0.000 0.958 23 Y CA -0.714 57.397 58.100 0.019 0.000 1.196 23 Y CB 1.350 39.830 38.460 0.034 0.000 1.137 23 Y HN 0.356 nan 8.280 nan 0.000 0.485 24 S N 1.759 117.573 115.700 0.189 0.000 2.681 24 S HA 0.215 4.672 4.470 -0.022 0.000 0.270 24 S C 0.966 175.705 174.600 0.231 0.000 1.209 24 S CA -0.828 57.484 58.200 0.188 0.000 0.988 24 S CB 1.031 64.299 63.200 0.114 0.000 1.006 24 S HN 0.679 nan 8.310 nan 0.000 0.558 25 L N 1.344 122.705 121.223 0.229 0.000 2.261 25 L HA 0.107 4.434 4.340 -0.022 0.000 0.216 25 L C 2.100 179.095 176.870 0.208 0.000 1.114 25 L CA 2.167 57.151 54.840 0.240 0.000 0.777 25 L CB -1.282 40.877 42.059 0.168 0.000 0.910 25 L HN 0.952 nan 8.230 nan 0.000 0.440 26 G N -1.181 107.717 108.800 0.163 0.000 2.511 26 G HA2 -0.197 3.750 3.960 -0.022 0.000 0.217 26 G HA3 -0.197 3.750 3.960 -0.022 0.000 0.217 26 G C 1.326 176.320 174.900 0.158 0.000 1.133 26 G CA 0.398 45.599 45.100 0.170 0.000 0.792 26 G HN 0.457 nan 8.290 nan 0.000 0.539 27 N N -0.837 117.871 118.700 0.014 0.000 2.280 27 N HA 0.059 4.786 4.740 -0.022 0.000 0.192 27 N C 1.120 176.296 175.510 -0.556 0.000 1.109 27 N CA 0.046 52.970 53.050 -0.211 0.000 0.855 27 N CB 0.191 38.417 38.487 -0.435 0.000 0.974 27 N HN 0.523 nan 8.380 nan 0.000 0.482 28 W N -0.004 121.221 121.300 -0.124 0.000 2.726 28 W HA 0.128 4.776 4.660 -0.020 0.000 0.285 28 W C 2.198 178.570 176.519 -0.245 0.000 1.110 28 W CA -0.213 56.984 57.345 -0.246 0.000 1.579 28 W CB -0.815 28.527 29.460 -0.197 0.000 1.118 28 W HN -0.232 nan 8.180 nan 0.000 0.556 29 V N 0.625 120.574 119.914 0.059 0.000 2.380 29 V HA -0.355 3.752 4.120 -0.022 0.000 0.251 29 V C 2.072 177.899 176.094 -0.444 0.000 1.063 29 V CA 2.447 64.677 62.300 -0.118 0.000 1.055 29 V CB -0.910 30.892 31.823 -0.035 0.000 0.657 29 V HN 0.481 nan 8.190 nan 0.000 0.455 30 c N 0.353 118.555 118.600 -0.663 0.000 2.413 30 c HA -0.096 4.461 4.570 -0.022 0.000 0.276 30 c C 3.052 177.019 174.090 -0.205 0.000 1.236 30 c CA 1.319 57.127 56.329 -0.868 0.000 1.735 30 c CB -1.616 40.656 42.510 -0.397 0.000 2.031 30 c HN 0.717 nan 8.230 nan 0.000 0.474 31 A N 0.331 123.124 122.820 -0.045 0.000 1.986 31 A HA 0.008 4.315 4.320 -0.022 0.000 0.220 31 A C 2.427 179.973 177.584 -0.063 0.000 1.171 31 A CA 2.386 54.433 52.037 0.017 0.000 0.640 31 A CB -1.078 17.827 19.000 -0.159 0.000 0.811 31 A HN 0.986 nan 8.150 nan 0.000 0.451 32 A N -0.693 122.020 122.820 -0.179 0.000 2.066 32 A HA -0.018 4.289 4.320 -0.022 0.000 0.218 32 A C 1.969 179.313 177.584 -0.400 0.000 1.157 32 A CA 1.958 53.869 52.037 -0.211 0.000 0.670 32 A CB -0.283 18.615 19.000 -0.169 0.000 0.804 32 A HN 0.442 nan 8.150 nan 0.000 0.453 33 K N -1.065 118.941 120.400 -0.657 0.000 2.288 33 K HA 0.033 4.340 4.320 -0.022 0.000 0.201 33 K C 0.483 176.429 176.600 -1.091 0.000 1.048 33 K CA 1.278 56.846 56.287 -1.197 0.000 0.956 33 K CB -0.386 31.286 32.500 -1.379 0.000 0.746 33 K HN 0.406 nan 8.250 nan 0.000 0.461 34 F N -0.322 119.481 119.950 -0.245 0.000 2.682 34 F HA 0.316 4.831 4.527 -0.019 0.000 0.308 34 F C 1.520 177.287 175.800 -0.055 0.000 1.093 34 F CA -0.167 57.765 58.000 -0.113 0.000 1.244 34 F CB 0.716 39.677 39.000 -0.065 0.000 1.052 34 F HN -0.024 nan 8.300 nan 0.000 0.573 35 E N -1.238 118.977 120.200 0.025 0.000 2.421 35 E HA 0.214 4.551 4.350 -0.022 0.000 0.209 35 E C 1.217 177.818 176.600 0.000 0.000 0.871 35 E CA 0.466 56.901 56.400 0.059 0.000 1.064 35 E CB 0.651 30.419 29.700 0.112 0.000 1.075 35 E HN 0.075 nan 8.360 nan 0.000 0.513 36 S N 0.530 116.184 115.700 -0.077 0.000 2.728 36 S HA 0.031 4.488 4.470 -0.022 0.000 0.257 36 S C 0.238 174.769 174.600 -0.115 0.000 1.060 36 S CA -0.085 58.075 58.200 -0.067 0.000 1.126 36 S CB 0.413 63.594 63.200 -0.032 0.000 1.099 36 S HN 0.179 nan 8.310 nan 0.000 0.617 37 N N 1.259 119.799 118.700 -0.268 0.000 2.740 37 N HA -0.237 4.490 4.740 -0.022 0.000 0.248 37 N C -0.493 174.926 175.510 -0.152 0.000 1.062 37 N CA 0.650 53.503 53.050 -0.328 0.000 0.704 37 N CB -2.257 36.144 38.487 -0.145 0.000 0.968 37 N HN 0.286 nan 8.380 nan 0.000 0.547 38 F N -3.743 116.152 119.950 -0.092 0.000 3.084 38 F HA -0.292 4.223 4.527 -0.020 0.000 0.286 38 F C 0.843 176.656 175.800 0.023 0.000 0.855 38 F CA 1.006 58.979 58.000 -0.045 0.000 1.091 38 F CB -1.996 37.000 39.000 -0.006 0.000 1.177 38 F HN 0.493 nan 8.300 nan 0.000 0.542 39 N N -0.256 118.521 118.700 0.129 0.000 2.417 39 N HA 0.488 5.215 4.740 -0.022 0.000 0.300 39 N C 0.848 176.415 175.510 0.096 0.000 1.102 39 N CA 0.209 53.333 53.050 0.122 0.000 0.886 39 N CB 1.509 40.037 38.487 0.068 0.000 1.203 39 N HN 0.023 nan 8.380 nan 0.000 0.496 40 T N 1.081 115.713 114.554 0.130 0.000 3.051 40 T HA 0.097 4.434 4.350 -0.022 0.000 0.255 40 T C 0.052 174.797 174.700 0.074 0.000 1.085 40 T CA 0.745 62.909 62.100 0.107 0.000 1.109 40 T CB 0.079 69.052 68.868 0.175 0.000 0.921 40 T HN 0.510 nan 8.240 nan 0.000 0.488 41 Q N 1.315 121.154 119.800 0.065 0.000 2.626 41 Q HA 0.626 4.953 4.340 -0.022 0.000 0.239 41 Q C -0.938 175.076 176.000 0.024 0.000 1.101 41 Q CA -0.451 55.377 55.803 0.042 0.000 0.918 41 Q CB 1.177 29.939 28.738 0.040 0.000 1.151 41 Q HN 0.252 nan 8.270 nan 0.000 0.531 42 A N 1.763 124.590 122.820 0.012 0.000 2.815 42 A HA 0.431 4.738 4.320 -0.022 0.000 0.318 42 A C -0.449 177.113 177.584 -0.036 0.000 1.186 42 A CA -0.520 51.513 52.037 -0.007 0.000 0.754 42 A CB 0.785 19.784 19.000 -0.001 0.000 1.151 42 A HN 0.299 nan 8.150 nan 0.000 0.452 43 T N 2.933 117.448 114.554 -0.065 0.000 2.749 43 T HA 0.507 4.844 4.350 -0.022 0.000 0.287 43 T C -0.399 174.215 174.700 -0.143 0.000 0.970 43 T CA -0.437 61.574 62.100 -0.149 0.000 0.980 43 T CB 0.431 69.190 68.868 -0.182 0.000 0.924 43 T HN 0.586 nan 8.240 nan 0.000 0.456 44 N N 2.370 120.968 118.700 -0.170 0.000 2.310 44 N HA 0.299 5.026 4.740 -0.022 0.000 0.292 44 N C -0.871 174.559 175.510 -0.133 0.000 1.049 44 N CA -0.770 52.212 53.050 -0.113 0.000 0.849 44 N CB 2.699 41.153 38.487 -0.056 0.000 1.532 44 N HN 0.469 nan 8.380 nan 0.000 0.479 45 R N 1.938 122.382 120.500 -0.095 0.000 2.207 45 R HA 0.290 4.617 4.340 -0.022 0.000 0.334 45 R C -0.736 175.547 176.300 -0.029 0.000 1.013 45 R CA -0.511 55.549 56.100 -0.068 0.000 0.858 45 R CB 0.343 30.613 30.300 -0.049 0.000 1.094 45 R HN 0.418 nan 8.270 nan 0.000 0.457 46 N N 1.711 120.404 118.700 -0.013 0.000 2.530 46 N HA -0.006 4.721 4.740 -0.022 0.000 0.277 46 N C 0.870 176.378 175.510 -0.004 0.000 1.168 46 N CA 0.103 53.153 53.050 0.001 0.000 0.979 46 N CB 1.698 40.194 38.487 0.015 0.000 1.141 46 N HN 0.650 nan 8.380 nan 0.000 0.459 47 T N -2.291 112.262 114.554 -0.001 0.000 2.996 47 T HA -0.199 4.138 4.350 -0.022 0.000 0.271 47 T C 0.856 175.549 174.700 -0.013 0.000 1.126 47 T CA 0.997 63.094 62.100 -0.005 0.000 1.103 47 T CB -0.227 68.641 68.868 -0.001 0.000 0.870 47 T HN 0.588 nan 8.240 nan 0.000 0.528 48 D N 1.399 121.790 120.400 -0.015 0.000 2.392 48 D HA 0.086 4.713 4.640 -0.022 0.000 0.228 48 D C 1.722 177.989 176.300 -0.054 0.000 1.003 48 D CA 0.778 54.757 54.000 -0.034 0.000 0.917 48 D CB -0.952 39.826 40.800 -0.036 0.000 0.890 48 D HN 0.644 nan 8.370 nan 0.000 0.532 49 G N -0.742 108.036 108.800 -0.036 0.000 2.217 49 G HA2 -0.260 3.687 3.960 -0.022 0.000 0.246 49 G HA3 -0.260 3.687 3.960 -0.022 0.000 0.246 49 G C 0.409 175.296 174.900 -0.022 0.000 0.990 49 G CA 0.261 45.341 45.100 -0.034 0.000 0.627 49 G HN 0.479 nan 8.290 nan 0.000 0.522 50 S N 0.396 116.082 115.700 -0.023 0.000 2.646 50 S HA 0.735 5.192 4.470 -0.022 0.000 0.276 50 S C 0.412 175.046 174.600 0.057 0.000 1.222 50 S CA 0.295 58.507 58.200 0.020 0.000 1.014 50 S CB 1.633 64.825 63.200 -0.013 0.000 0.991 50 S HN 0.425 nan 8.310 nan 0.000 0.533 51 T N 1.573 116.220 114.554 0.154 0.000 2.952 51 T HA 0.410 4.747 4.350 -0.022 0.000 0.286 51 T C -1.191 173.511 174.700 0.004 0.000 1.024 51 T CA -0.732 61.358 62.100 -0.016 0.000 1.029 51 T CB 0.814 69.519 68.868 -0.272 0.000 1.094 51 T HN 0.394 nan 8.240 nan 0.000 0.515 52 D N 1.306 121.595 120.400 -0.184 0.000 2.414 52 D HA 0.356 4.983 4.640 -0.022 0.000 0.232 52 D C -0.975 175.219 176.300 -0.177 0.000 1.070 52 D CA -0.147 53.836 54.000 -0.028 0.000 0.839 52 D CB 0.632 41.443 40.800 0.018 0.000 1.079 52 D HN 0.359 nan 8.370 nan 0.000 0.521 53 Y N 0.887 121.221 120.300 0.056 0.000 2.352 53 Y HA 0.526 5.062 4.550 -0.023 0.000 0.326 53 Y C 1.473 177.407 175.900 0.057 0.000 1.166 53 Y CA -0.133 57.997 58.100 0.050 0.000 1.182 53 Y CB 1.620 40.107 38.460 0.046 0.000 1.216 53 Y HN 0.587 nan 8.280 nan 0.000 0.474 54 G N 1.619 110.518 108.800 0.166 0.000 2.741 54 G HA2 -0.296 3.651 3.960 -0.022 0.000 0.222 54 G HA3 -0.296 3.651 3.960 -0.022 0.000 0.222 54 G C 0.312 175.256 174.900 0.073 0.000 1.364 54 G CA -0.079 45.086 45.100 0.109 0.000 0.866 54 G HN 0.893 nan 8.290 nan 0.000 0.555 55 I N -0.016 120.581 120.570 0.045 0.000 3.428 55 I HA 0.255 4.412 4.170 -0.022 0.000 0.286 55 I C 1.850 177.995 176.117 0.046 0.000 1.287 55 I CA 0.453 61.765 61.300 0.020 0.000 1.396 55 I CB -0.233 37.748 38.000 -0.031 0.000 1.062 55 I HN 0.396 nan 8.210 nan 0.000 0.471 56 L N 0.519 121.807 121.223 0.108 0.000 2.607 56 L HA 0.178 4.505 4.340 -0.022 0.000 0.228 56 L C 0.295 177.359 176.870 0.325 0.000 1.123 56 L CA -0.035 54.944 54.840 0.232 0.000 0.890 56 L CB -0.003 42.227 42.059 0.286 0.000 1.103 56 L HN 0.233 nan 8.230 nan 0.000 0.468 57 Q N 0.948 120.870 119.800 0.203 0.000 2.453 57 Q HA -0.172 4.155 4.340 -0.022 0.000 0.330 57 Q C -0.325 175.789 176.000 0.189 0.000 1.417 57 Q CA 0.888 56.795 55.803 0.174 0.000 0.902 57 Q CB -1.820 27.024 28.738 0.177 0.000 1.154 57 Q HN 0.472 nan 8.270 nan 0.000 0.395 58 I N 2.066 122.764 120.570 0.214 0.000 2.474 58 I HA 0.041 4.198 4.170 -0.022 0.000 0.287 58 I C 1.005 177.283 176.117 0.268 0.000 1.048 58 I CA -0.420 61.011 61.300 0.218 0.000 1.383 58 I CB 0.703 38.837 38.000 0.224 0.000 1.412 58 I HN 0.190 nan 8.210 nan 0.000 0.531 59 N N 4.486 123.320 118.700 0.223 0.000 2.434 59 N HA 0.065 4.792 4.740 -0.022 0.000 0.272 59 N C 0.542 176.140 175.510 0.146 0.000 1.040 59 N CA -0.666 52.498 53.050 0.191 0.000 0.956 59 N CB 1.410 39.960 38.487 0.105 0.000 1.108 59 N HN 0.622 nan 8.380 nan 0.000 0.481 60 S N 2.079 117.855 115.700 0.128 0.000 2.440 60 S HA -0.246 4.211 4.470 -0.022 0.000 0.238 60 S C 1.635 176.179 174.600 -0.092 0.000 1.010 60 S CA 0.699 58.872 58.200 -0.044 0.000 0.972 60 S CB -0.285 62.845 63.200 -0.116 0.000 0.774 60 S HN 0.739 nan 8.310 nan 0.000 0.501 61 R N 0.301 120.707 120.500 -0.156 0.000 2.080 61 R HA -0.111 4.216 4.340 -0.022 0.000 0.236 61 R C 1.852 177.870 176.300 -0.471 0.000 1.137 61 R CA 1.983 57.855 56.100 -0.381 0.000 0.943 61 R CB -0.289 29.657 30.300 -0.590 0.000 0.846 61 R HN 0.588 nan 8.270 nan 0.000 0.431 62 W N -1.709 119.438 121.300 -0.255 0.000 2.525 62 W HA 0.059 4.706 4.660 -0.022 0.000 0.288 62 W C 1.700 177.837 176.519 -0.636 0.000 1.200 62 W CA -0.218 56.783 57.345 -0.573 0.000 1.349 62 W CB -0.213 28.687 29.460 -0.933 0.000 1.102 62 W HN 0.133 nan 8.180 nan 0.000 0.558 63 W N -1.024 120.382 121.300 0.176 0.000 2.792 63 W HA 0.164 4.811 4.660 -0.022 0.000 0.262 63 W C 1.162 177.694 176.519 0.021 0.000 1.212 63 W CA -0.083 57.315 57.345 0.089 0.000 1.433 63 W CB -0.435 29.064 29.460 0.065 0.000 1.004 63 W HN -0.303 nan 8.180 nan 0.000 0.608 64 c N -0.370 118.318 118.600 0.147 0.000 2.656 64 c HA 0.666 5.223 4.570 -0.022 0.000 0.404 64 c C -0.142 173.912 174.090 -0.059 0.000 1.423 64 c CA -1.060 55.283 56.329 0.024 0.000 1.784 64 c CB 0.783 43.266 42.510 -0.045 0.000 2.093 64 c HN 0.185 nan 8.230 nan 0.000 0.492 65 N N 0.837 119.480 118.700 -0.095 0.000 2.564 65 N HA 0.365 5.092 4.740 -0.022 0.000 0.248 65 N C -0.123 175.296 175.510 -0.152 0.000 0.986 65 N CA -0.140 52.850 53.050 -0.101 0.000 0.921 65 N CB 0.709 39.161 38.487 -0.058 0.000 1.136 65 N HN 0.823 nan 8.380 nan 0.000 0.509 66 D N 1.987 122.287 120.400 -0.166 0.000 2.479 66 D HA 0.192 4.819 4.640 -0.022 0.000 0.216 66 D C 1.203 177.464 176.300 -0.064 0.000 1.110 66 D CA 0.503 54.408 54.000 -0.158 0.000 0.841 66 D CB -0.224 40.436 40.800 -0.234 0.000 1.040 66 D HN 0.605 nan 8.370 nan 0.000 0.505 67 G N 2.068 110.833 108.800 -0.058 0.000 2.234 67 G HA2 -0.408 3.539 3.960 -0.022 0.000 0.260 67 G HA3 -0.408 3.539 3.960 -0.022 0.000 0.260 67 G C 1.210 176.094 174.900 -0.026 0.000 0.987 67 G CA 0.562 45.640 45.100 -0.036 0.000 0.625 67 G HN 0.608 nan 8.290 nan 0.000 0.532 68 R N -0.379 120.109 120.500 -0.020 0.000 2.397 68 R HA 0.323 4.650 4.340 -0.022 0.000 0.241 68 R C -0.078 176.207 176.300 -0.025 0.000 0.914 68 R CA 0.753 56.846 56.100 -0.011 0.000 1.071 68 R CB 0.133 30.441 30.300 0.012 0.000 1.116 68 R HN 0.230 nan 8.270 nan 0.000 0.524 69 T N 3.613 118.141 114.554 -0.043 0.000 3.149 69 T HA 0.365 4.702 4.350 -0.022 0.000 0.373 69 T C -2.554 172.093 174.700 -0.089 0.000 1.364 69 T CA -1.459 60.599 62.100 -0.070 0.000 1.110 69 T CB 1.655 70.472 68.868 -0.085 0.000 1.127 69 T HN 0.054 nan 8.240 nan 0.000 0.576 70 P HA 0.426 nan 4.420 nan 0.000 0.274 70 P C 1.073 178.310 177.300 -0.105 0.000 1.231 70 P CA 0.366 63.420 63.100 -0.078 0.000 0.790 70 P CB 0.581 32.245 31.700 -0.060 0.000 0.951 71 G N 0.459 109.201 108.800 -0.098 0.000 2.159 71 G HA2 -0.235 3.712 3.960 -0.022 0.000 0.256 71 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.256 71 G C 0.378 175.178 174.900 -0.166 0.000 0.977 71 G CA 0.237 45.267 45.100 -0.117 0.000 0.652 71 G HN 0.777 nan 8.290 nan 0.000 0.531 72 S N -0.683 114.922 115.700 -0.159 0.000 2.537 72 S HA 0.541 4.998 4.470 -0.022 0.000 0.275 72 S C 1.707 176.242 174.600 -0.109 0.000 1.272 72 S CA 0.015 58.104 58.200 -0.185 0.000 1.050 72 S CB 0.887 63.990 63.200 -0.161 0.000 0.961 72 S HN 0.394 nan 8.310 nan 0.000 0.496 73 R N 2.721 123.166 120.500 -0.090 0.000 2.148 73 R HA -0.010 4.317 4.340 -0.022 0.000 0.227 73 R C 0.753 177.048 176.300 -0.009 0.000 1.103 73 R CA 0.780 56.861 56.100 -0.032 0.000 0.983 73 R CB -0.365 29.926 30.300 -0.016 0.000 0.874 73 R HN 0.854 nan 8.270 nan 0.000 0.451 74 N N 0.561 119.254 118.700 -0.011 0.000 2.696 74 N HA -0.210 4.517 4.740 -0.022 0.000 0.249 74 N C 0.328 175.883 175.510 0.074 0.000 1.090 74 N CA 0.447 53.510 53.050 0.022 0.000 0.716 74 N CB -1.169 37.316 38.487 -0.004 0.000 1.020 74 N HN 0.275 nan 8.380 nan 0.000 0.548 75 L N -1.135 120.161 121.223 0.121 0.000 2.043 75 L HA -0.303 4.024 4.340 -0.022 0.000 0.212 75 L C 2.438 179.425 176.870 0.195 0.000 1.075 75 L CA 2.009 56.958 54.840 0.182 0.000 0.752 75 L CB -0.763 41.477 42.059 0.302 0.000 0.891 75 L HN 0.460 nan 8.230 nan 0.000 0.432 76 c N -0.547 118.191 118.600 0.231 0.000 2.413 76 c HA -0.124 4.433 4.570 -0.022 0.000 0.276 76 c C 1.177 175.319 174.090 0.086 0.000 1.248 76 c CA 0.106 56.523 56.329 0.148 0.000 1.742 76 c CB -1.199 41.391 42.510 0.133 0.000 2.017 76 c HN 0.671 nan 8.230 nan 0.000 0.481 77 N N 0.846 119.587 118.700 0.070 0.000 2.753 77 N HA -0.159 4.568 4.740 -0.022 0.000 0.252 77 N C -0.671 174.854 175.510 0.024 0.000 1.071 77 N CA 1.389 54.462 53.050 0.039 0.000 0.690 77 N CB -1.415 37.095 38.487 0.039 0.000 0.906 77 N HN 0.824 nan 8.380 nan 0.000 0.552 78 I N -4.267 116.312 120.570 0.015 0.000 3.334 78 I HA 0.666 4.823 4.170 -0.022 0.000 0.316 78 I C -2.577 173.533 176.117 -0.012 0.000 1.251 78 I CA -2.120 59.182 61.300 0.004 0.000 0.929 78 I CB 2.093 40.098 38.000 0.008 0.000 1.317 78 I HN -0.271 nan 8.210 nan 0.000 0.479 79 P HA 0.061 nan 4.420 nan 0.000 0.267 79 P C 0.471 177.745 177.300 -0.044 0.000 1.209 79 P CA 0.014 63.098 63.100 -0.026 0.000 0.763 79 P CB 1.084 32.778 31.700 -0.010 0.000 0.816 80 c N 2.875 121.416 118.600 -0.098 0.000 2.437 80 c HA -0.081 4.476 4.570 -0.022 0.000 0.283 80 c C 2.543 176.561 174.090 -0.120 0.000 1.424 80 c CA 1.445 57.665 56.329 -0.181 0.000 1.782 80 c CB -1.774 40.504 42.510 -0.387 0.000 1.833 80 c HN 0.720 nan 8.230 nan 0.000 0.532 81 S N 0.104 115.778 115.700 -0.043 0.000 2.501 81 S HA 0.232 4.689 4.470 -0.022 0.000 0.220 81 S C 1.826 176.454 174.600 0.047 0.000 0.997 81 S CA 0.828 59.056 58.200 0.047 0.000 0.919 81 S CB -0.346 62.884 63.200 0.050 0.000 0.778 81 S HN 0.668 nan 8.310 nan 0.000 0.523 82 A N 1.498 124.331 122.820 0.021 0.000 2.209 82 A HA 0.381 4.688 4.320 -0.022 0.000 0.212 82 A C 1.883 179.483 177.584 0.026 0.000 1.158 82 A CA 0.393 52.443 52.037 0.022 0.000 0.742 82 A CB -0.690 18.317 19.000 0.011 0.000 0.790 82 A HN 0.562 nan 8.150 nan 0.000 0.472 83 L N -0.916 120.329 121.223 0.036 0.000 2.610 83 L HA 0.051 4.378 4.340 -0.022 0.000 0.232 83 L C 1.792 178.702 176.870 0.068 0.000 1.149 83 L CA 0.253 55.120 54.840 0.046 0.000 0.872 83 L CB -0.155 41.943 42.059 0.065 0.000 0.992 83 L HN 0.379 nan 8.230 nan 0.000 0.447 84 L N -2.112 119.156 121.223 0.074 0.000 2.470 84 L HA 0.119 4.446 4.340 -0.022 0.000 0.219 84 L C 1.454 178.362 176.870 0.062 0.000 1.071 84 L CA -0.016 54.872 54.840 0.080 0.000 0.850 84 L CB 0.257 42.374 42.059 0.097 0.000 1.040 84 L HN 0.059 nan 8.230 nan 0.000 0.475 85 S N -0.422 115.309 115.700 0.051 0.000 2.593 85 S HA 0.001 4.458 4.470 -0.022 0.000 0.269 85 S C 1.575 176.213 174.600 0.063 0.000 1.334 85 S CA 0.195 58.426 58.200 0.051 0.000 1.015 85 S CB 1.218 64.440 63.200 0.038 0.000 0.912 85 S HN 0.365 nan 8.310 nan 0.000 0.541 86 S N 2.007 117.757 115.700 0.084 0.000 2.402 86 S HA -0.185 4.272 4.470 -0.022 0.000 0.233 86 S C 0.515 175.186 174.600 0.118 0.000 1.030 86 S CA 1.389 59.674 58.200 0.141 0.000 1.003 86 S CB -0.515 62.750 63.200 0.109 0.000 0.813 86 S HN 0.789 nan 8.310 nan 0.000 0.477 87 D N 1.562 121.999 120.400 0.062 0.000 2.393 87 D HA 0.255 4.882 4.640 -0.022 0.000 0.232 87 D C 0.918 177.219 176.300 0.002 0.000 1.192 87 D CA -0.459 53.563 54.000 0.037 0.000 0.882 87 D CB 0.296 41.112 40.800 0.027 0.000 1.038 87 D HN 0.557 nan 8.370 nan 0.000 0.499 88 I N 0.236 120.788 120.570 -0.031 0.000 3.793 88 I HA 0.054 4.211 4.170 -0.022 0.000 0.315 88 I C 1.215 177.245 176.117 -0.144 0.000 1.275 88 I CA -0.229 61.011 61.300 -0.099 0.000 1.214 88 I CB -0.130 37.769 38.000 -0.168 0.000 1.018 88 I HN 0.041 nan 8.210 nan 0.000 0.439 89 T N 1.705 116.214 114.554 -0.075 0.000 2.848 89 T HA -0.171 4.166 4.350 -0.022 0.000 0.269 89 T C 1.700 176.397 174.700 -0.006 0.000 1.081 89 T CA 1.864 63.948 62.100 -0.027 0.000 1.125 89 T CB -0.126 68.761 68.868 0.032 0.000 0.848 89 T HN 0.696 nan 8.240 nan 0.000 0.503 90 A N -0.092 122.706 122.820 -0.038 0.000 2.259 90 A HA 0.372 4.679 4.320 -0.022 0.000 0.213 90 A C 2.326 179.876 177.584 -0.057 0.000 1.209 90 A CA 0.275 52.304 52.037 -0.013 0.000 0.910 90 A CB 0.064 19.065 19.000 0.002 0.000 0.946 90 A HN 0.347 nan 8.150 nan 0.000 0.497 91 S N 0.213 115.852 115.700 -0.103 0.000 2.382 91 S HA -0.123 4.334 4.470 -0.022 0.000 0.228 91 S C 1.606 176.125 174.600 -0.135 0.000 1.027 91 S CA 1.608 59.749 58.200 -0.097 0.000 0.991 91 S CB -0.235 62.909 63.200 -0.094 0.000 0.823 91 S HN 0.339 nan 8.310 nan 0.000 0.469 92 V N 3.116 122.884 119.914 -0.244 0.000 3.305 92 V HA -0.057 4.050 4.120 -0.022 0.000 0.269 92 V C 1.882 177.897 176.094 -0.132 0.000 1.157 92 V CA 0.688 62.831 62.300 -0.262 0.000 1.157 92 V CB -0.877 30.651 31.823 -0.492 0.000 0.772 92 V HN 0.464 nan 8.190 nan 0.000 0.498 93 N N 0.346 119.006 118.700 -0.066 0.000 2.094 93 N HA -0.200 4.527 4.740 -0.022 0.000 0.191 93 N C 1.621 177.098 175.510 -0.055 0.000 1.023 93 N CA 2.017 55.054 53.050 -0.022 0.000 0.857 93 N CB -0.260 38.223 38.487 -0.006 0.000 1.013 93 N HN 0.466 nan 8.380 nan 0.000 0.426 94 c N 0.071 118.616 118.600 -0.091 0.000 2.618 94 c HA 0.320 4.877 4.570 -0.022 0.000 0.264 94 c C 2.542 176.512 174.090 -0.199 0.000 1.334 94 c CA -0.355 55.869 56.329 -0.174 0.000 1.731 94 c CB -0.983 41.424 42.510 -0.173 0.000 1.852 94 c HN 0.423 nan 8.230 nan 0.000 0.566 95 A N 0.944 123.703 122.820 -0.100 0.000 1.935 95 A HA -0.060 4.247 4.320 -0.022 0.000 0.214 95 A C 2.100 179.726 177.584 0.069 0.000 1.178 95 A CA 1.012 53.047 52.037 -0.002 0.000 0.640 95 A CB -0.285 18.671 19.000 -0.073 0.000 0.825 95 A HN 0.598 nan 8.150 nan 0.000 0.447 96 K N -0.206 120.216 120.400 0.037 0.000 2.365 96 K HA -0.017 4.290 4.320 -0.022 0.000 0.199 96 K C 1.585 178.339 176.600 0.257 0.000 1.045 96 K CA 1.140 57.583 56.287 0.261 0.000 0.962 96 K CB 0.018 32.555 32.500 0.062 0.000 0.759 96 K HN 0.392 nan 8.250 nan 0.000 0.469 97 K N 0.168 120.598 120.400 0.049 0.000 2.313 97 K HA 0.178 4.485 4.320 -0.022 0.000 0.197 97 K C 1.678 178.198 176.600 -0.134 0.000 1.061 97 K CA 0.173 56.448 56.287 -0.020 0.000 0.980 97 K CB 0.320 32.779 32.500 -0.067 0.000 0.888 97 K HN -0.013 nan 8.250 nan 0.000 0.502 98 I N 2.011 122.399 120.570 -0.304 0.000 2.953 98 I HA -0.210 3.947 4.170 -0.022 0.000 0.271 98 I C 1.813 177.853 176.117 -0.129 0.000 1.286 98 I CA 0.915 61.939 61.300 -0.460 0.000 1.449 98 I CB -0.144 37.448 38.000 -0.681 0.000 1.086 98 I HN -0.002 nan 8.210 nan 0.000 0.483 99 V N -4.045 115.863 119.914 -0.010 0.000 3.125 99 V HA 0.012 4.119 4.120 -0.022 0.000 0.249 99 V C 2.219 178.367 176.094 0.089 0.000 1.113 99 V CA 1.002 63.342 62.300 0.067 0.000 1.106 99 V CB -0.098 31.791 31.823 0.110 0.000 0.768 99 V HN 0.318 nan 8.190 nan 0.000 0.468 100 S N 0.962 116.702 115.700 0.066 0.000 2.474 100 S HA -0.249 4.208 4.470 -0.022 0.000 0.235 100 S C 1.807 176.436 174.600 0.048 0.000 0.997 100 S CA 1.502 59.734 58.200 0.053 0.000 0.949 100 S CB -0.823 62.402 63.200 0.042 0.000 0.766 100 S HN 0.699 nan 8.310 nan 0.000 0.517 101 D N 0.909 121.340 120.400 0.052 0.000 2.228 101 D HA -0.080 4.547 4.640 -0.022 0.000 0.203 101 D C 1.581 177.906 176.300 0.042 0.000 0.988 101 D CA 1.712 55.748 54.000 0.060 0.000 0.864 101 D CB -0.702 40.149 40.800 0.084 0.000 0.928 101 D HN 0.650 nan 8.370 nan 0.000 0.469 102 G N 0.206 109.035 108.800 0.049 0.000 2.195 102 G HA2 -0.325 3.622 3.960 -0.022 0.000 0.246 102 G HA3 -0.325 3.622 3.960 -0.022 0.000 0.246 102 G C 0.904 175.832 174.900 0.048 0.000 0.984 102 G CA 0.493 45.621 45.100 0.047 0.000 0.633 102 G HN 0.481 nan 8.290 nan 0.000 0.525 103 N N 1.375 120.099 118.700 0.040 0.000 2.268 103 N HA 0.366 5.093 4.740 -0.022 0.000 0.204 103 N C 1.402 176.949 175.510 0.061 0.000 1.124 103 N CA 1.743 54.816 53.050 0.038 0.000 0.838 103 N CB -0.174 38.319 38.487 0.010 0.000 0.994 103 N HN 1.620 nan 8.380 nan 0.000 0.489 104 G N 1.311 110.159 108.800 0.080 0.000 2.645 104 G HA2 -0.299 3.648 3.960 -0.022 0.000 0.239 104 G HA3 -0.299 3.648 3.960 -0.022 0.000 0.239 104 G C 0.696 175.628 174.900 0.055 0.000 1.331 104 G CA 0.113 45.267 45.100 0.091 0.000 0.890 104 G HN 0.294 nan 8.290 nan 0.000 0.572 105 M N 0.990 120.576 119.600 -0.023 0.000 2.700 105 M HA 0.000 4.467 4.480 -0.022 0.000 0.249 105 M C 1.490 177.950 176.300 0.266 0.000 1.082 105 M CA 0.598 55.890 55.300 -0.015 0.000 1.077 105 M CB -0.338 31.918 32.600 -0.574 0.000 1.477 105 M HN 0.404 nan 8.290 nan 0.000 0.529 106 N N 0.784 119.594 118.700 0.183 0.000 2.466 106 N HA 0.084 4.811 4.740 -0.022 0.000 0.211 106 N C 0.896 176.470 175.510 0.108 0.000 1.256 106 N CA 0.256 53.413 53.050 0.179 0.000 0.840 106 N CB 0.219 38.784 38.487 0.129 0.000 1.079 106 N HN 0.321 nan 8.380 nan 0.000 0.466 107 A N -0.886 121.977 122.820 0.070 0.000 2.252 107 A HA 0.134 4.441 4.320 -0.022 0.000 0.213 107 A C 0.389 177.800 177.584 -0.288 0.000 1.188 107 A CA -0.144 51.765 52.037 -0.213 0.000 0.863 107 A CB 0.334 19.002 19.000 -0.554 0.000 0.893 107 A HN 0.211 nan 8.150 nan 0.000 0.495 108 W N -0.220 121.121 121.300 0.068 0.000 2.606 108 W HA 0.385 5.032 4.660 -0.022 0.000 0.332 108 W C 1.133 177.715 176.519 0.105 0.000 1.052 108 W CA -0.247 57.150 57.345 0.087 0.000 1.223 108 W CB 1.804 31.306 29.460 0.070 0.000 1.383 108 W HN 0.026 nan 8.180 nan 0.000 0.524 109 V N 0.320 120.414 119.914 0.300 0.000 2.488 109 V HA -0.081 4.026 4.120 -0.022 0.000 0.246 109 V C 1.554 177.755 176.094 0.179 0.000 1.046 109 V CA 1.964 64.382 62.300 0.198 0.000 1.053 109 V CB -0.879 31.028 31.823 0.139 0.000 0.679 109 V HN 0.572 nan 8.190 nan 0.000 0.458 110 A N -0.242 122.699 122.820 0.201 0.000 1.850 110 A HA -0.059 4.248 4.320 -0.022 0.000 0.212 110 A C 1.937 179.562 177.584 0.068 0.000 1.208 110 A CA 1.198 53.300 52.037 0.109 0.000 0.609 110 A CB -1.302 17.770 19.000 0.121 0.000 0.860 110 A HN 0.753 nan 8.150 nan 0.000 0.448 111 W N 1.240 122.512 121.300 -0.046 0.000 2.331 111 W HA -0.252 4.395 4.660 -0.022 0.000 0.291 111 W C 2.312 178.785 176.519 -0.076 0.000 1.214 111 W CA 2.253 59.531 57.345 -0.111 0.000 1.228 111 W CB -0.084 29.274 29.460 -0.170 0.000 1.135 111 W HN 0.372 nan 8.180 nan 0.000 0.537 112 R N 0.737 121.418 120.500 0.302 0.000 2.080 112 R HA -0.269 4.058 4.340 -0.022 0.000 0.236 112 R C 1.882 178.078 176.300 -0.172 0.000 1.137 112 R CA 2.508 58.711 56.100 0.172 0.000 0.943 112 R CB -0.886 29.557 30.300 0.238 0.000 0.846 112 R HN 0.611 nan 8.270 nan 0.000 0.431 113 N N -1.894 116.730 118.700 -0.127 0.000 2.348 113 N HA 0.024 4.751 4.740 -0.022 0.000 0.183 113 N C 1.581 176.952 175.510 -0.233 0.000 1.094 113 N CA -0.359 52.589 53.050 -0.169 0.000 0.885 113 N CB 0.144 38.581 38.487 -0.083 0.000 1.065 113 N HN 0.051 nan 8.380 nan 0.000 0.472 114 R N -0.361 119.990 120.500 -0.247 0.000 2.161 114 R HA 0.227 4.554 4.340 -0.022 0.000 0.213 114 R C 0.537 176.560 176.300 -0.461 0.000 1.055 114 R CA 0.854 56.752 56.100 -0.337 0.000 0.996 114 R CB 0.127 30.209 30.300 -0.363 0.000 0.901 114 R HN 0.326 nan 8.270 nan 0.000 0.456 115 c N -0.408 117.851 118.600 -0.569 0.000 3.642 115 c HA 0.252 4.809 4.570 -0.022 0.000 0.305 115 c C 0.421 173.759 174.090 -1.252 0.000 1.492 115 c CA -0.704 55.183 56.329 -0.738 0.000 1.809 115 c CB -0.011 42.199 42.510 -0.499 0.000 2.639 115 c HN 0.199 nan 8.230 nan 0.000 0.672 116 K N 0.596 120.219 120.400 -1.296 0.000 2.130 116 K HA 0.503 4.810 4.320 -0.022 0.000 0.268 116 K C 1.116 177.409 176.600 -0.511 0.000 0.983 116 K CA 0.748 56.287 56.287 -1.247 0.000 0.893 116 K CB 0.776 32.417 32.500 -1.432 0.000 1.066 116 K HN 0.270 nan 8.250 nan 0.000 0.450 117 G N 1.693 110.316 108.800 -0.294 0.000 2.184 117 G HA2 -0.319 3.628 3.960 -0.022 0.000 0.264 117 G HA3 -0.319 3.628 3.960 -0.022 0.000 0.264 117 G C 0.250 175.083 174.900 -0.111 0.000 0.975 117 G CA 0.821 45.835 45.100 -0.142 0.000 0.642 117 G HN 0.832 nan 8.290 nan 0.000 0.536 118 T N -1.502 112.968 114.554 -0.140 0.000 2.816 118 T HA 0.471 4.808 4.350 -0.022 0.000 0.282 118 T C 0.088 174.776 174.700 -0.021 0.000 0.993 118 T CA 0.338 62.386 62.100 -0.086 0.000 0.994 118 T CB 1.646 70.460 68.868 -0.089 0.000 1.025 118 T HN 0.181 nan 8.240 nan 0.000 0.529 119 D N 0.587 120.970 120.400 -0.029 0.000 2.346 119 D HA 0.147 4.774 4.640 -0.022 0.000 0.260 119 D C 1.210 177.524 176.300 0.024 0.000 1.252 119 D CA -0.249 53.737 54.000 -0.022 0.000 0.895 119 D CB 0.620 41.377 40.800 -0.072 0.000 1.097 119 D HN 0.508 nan 8.370 nan 0.000 0.489 120 V N 1.825 121.807 119.914 0.112 0.000 3.263 120 V HA 0.011 4.118 4.120 -0.022 0.000 0.248 120 V C 1.741 177.958 176.094 0.205 0.000 1.145 120 V CA 0.386 62.846 62.300 0.268 0.000 1.107 120 V CB -0.534 31.458 31.823 0.282 0.000 0.797 120 V HN 0.283 nan 8.190 nan 0.000 0.467 121 Q N 1.902 121.767 119.800 0.109 0.000 2.297 121 Q HA 0.049 4.376 4.340 -0.022 0.000 0.208 121 Q C 2.214 178.253 176.000 0.065 0.000 0.981 121 Q CA 2.034 57.889 55.803 0.088 0.000 0.876 121 Q CB -0.748 28.020 28.738 0.050 0.000 0.921 121 Q HN 0.809 nan 8.270 nan 0.000 0.446 122 A N -1.284 121.536 122.820 0.001 0.000 2.016 122 A HA -0.080 4.227 4.320 -0.022 0.000 0.217 122 A C 1.416 178.961 177.584 -0.066 0.000 1.162 122 A CA 0.444 52.426 52.037 -0.091 0.000 0.662 122 A CB -0.644 18.221 19.000 -0.226 0.000 0.812 122 A HN 0.534 nan 8.150 nan 0.000 0.450 123 W N 0.455 121.808 121.300 0.089 0.000 2.467 123 W HA 0.044 4.691 4.660 -0.023 0.000 0.275 123 W C 1.779 178.355 176.519 0.095 0.000 1.239 123 W CA 0.797 58.209 57.345 0.111 0.000 1.266 123 W CB -0.102 29.443 29.460 0.142 0.000 1.112 123 W HN 0.437 nan 8.180 nan 0.000 0.576 124 I N -1.261 119.485 120.570 0.292 0.000 3.793 124 I HA 0.247 4.404 4.170 -0.022 0.000 0.315 124 I C 1.127 177.320 176.117 0.126 0.000 1.275 124 I CA -0.099 61.316 61.300 0.193 0.000 1.214 124 I CB -0.447 37.653 38.000 0.166 0.000 1.018 124 I HN -0.225 nan 8.210 nan 0.000 0.439 125 R N 1.428 121.993 120.500 0.107 0.000 2.528 125 R HA 0.471 4.798 4.340 -0.022 0.000 0.271 125 R C 1.190 177.524 176.300 0.056 0.000 1.056 125 R CA 0.684 56.820 56.100 0.060 0.000 1.117 125 R CB 0.941 31.255 30.300 0.023 0.000 1.085 125 R HN 0.373 nan 8.270 nan 0.000 0.530 126 G N 0.941 109.763 108.800 0.038 0.000 2.184 126 G HA2 -0.292 3.655 3.960 -0.022 0.000 0.264 126 G HA3 -0.292 3.655 3.960 -0.022 0.000 0.264 126 G C -0.245 174.677 174.900 0.037 0.000 0.975 126 G CA 0.354 45.474 45.100 0.032 0.000 0.642 126 G HN 0.629 nan 8.290 nan 0.000 0.536 127 c N -0.570 118.059 118.600 0.048 0.000 2.719 127 c HA 0.857 5.414 4.570 -0.022 0.000 0.327 127 c C 0.649 174.764 174.090 0.042 0.000 1.238 127 c CA -1.033 55.324 56.329 0.046 0.000 1.727 127 c CB 1.803 44.350 42.510 0.061 0.000 2.256 127 c HN 0.658 nan 8.230 nan 0.000 0.489 128 R N 1.025 121.546 120.500 0.035 0.000 2.474 128 R HA 0.774 5.101 4.340 -0.022 0.000 0.295 128 R C -1.107 175.213 176.300 0.034 0.000 0.980 128 R CA -0.353 55.766 56.100 0.031 0.000 0.934 128 R CB 0.543 30.857 30.300 0.024 0.000 1.101 128 R HN 0.709 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.243 121.223 0.033 0.000 2.949 129 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 129 L CA 0.000 54.861 54.840 0.035 0.000 0.813 129 L CB 0.000 42.083 42.059 0.040 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502