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 3hfm_1_Y 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 0.000 176.595 176.600 -0.009 0.000 0.988 1 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 1 K CB 0.000 32.358 32.500 -0.237 0.000 1.064 2 V N 4.316 124.192 119.914 -0.065 0.000 2.398 2 V HA 0.409 4.530 4.120 0.000 0.000 0.282 2 V C -0.623 175.464 176.094 -0.011 0.000 1.014 2 V CA -0.692 61.650 62.300 0.070 0.000 0.838 2 V CB 0.718 32.592 31.823 0.086 0.000 1.018 2 V HN 0.602 nan 8.190 nan 0.000 0.432 3 F N 2.234 122.195 119.950 0.017 0.000 2.545 3 F HA 0.466 4.993 4.527 0.000 0.000 0.348 3 F C 1.336 177.029 175.800 -0.179 0.000 1.163 3 F CA 0.713 58.654 58.000 -0.098 0.000 1.331 3 F CB 0.724 39.618 39.000 -0.177 0.000 1.138 3 F HN 0.501 nan 8.300 nan 0.000 0.602 4 G N 2.280 111.059 108.800 -0.036 0.000 2.415 4 G HA2 0.347 4.307 3.960 0.000 0.000 0.317 4 G HA3 0.347 4.307 3.960 0.000 0.000 0.317 4 G C 0.572 175.340 174.900 -0.220 0.000 1.152 4 G CA -0.553 44.493 45.100 -0.090 0.000 0.956 4 G HN 0.787 nan 8.290 nan 0.000 0.458 5 R N 1.492 121.751 120.500 -0.402 0.000 2.327 5 R HA -0.384 3.956 4.340 0.000 0.000 0.206 5 R C 2.180 178.369 176.300 -0.185 0.000 1.056 5 R CA 2.994 58.874 56.100 -0.367 0.000 0.564 5 R CB -1.081 29.262 30.300 0.072 0.000 0.839 5 R HN 0.564 nan 8.270 nan 0.000 0.299 6 c N 0.021 118.587 118.600 -0.056 0.000 2.398 6 c HA -0.115 4.455 4.570 0.000 0.000 0.276 6 c C 2.483 176.563 174.090 -0.017 0.000 1.222 6 c CA 1.176 57.497 56.329 -0.014 0.000 1.746 6 c CB -1.159 41.353 42.510 0.004 0.000 2.039 6 c HN 0.681 nan 8.230 nan 0.000 0.470 7 E N 0.101 120.294 120.200 -0.012 0.000 2.028 7 E HA -0.328 4.022 4.350 0.000 0.000 0.217 7 E C 1.952 178.604 176.600 0.087 0.000 1.039 7 E CA 1.959 58.394 56.400 0.058 0.000 0.882 7 E CB -0.430 29.331 29.700 0.101 0.000 0.794 7 E HN 0.491 nan 8.360 nan 0.000 0.488 8 L N 0.746 122.025 121.223 0.094 0.000 2.034 8 L HA -0.296 4.044 4.340 0.000 0.000 0.217 8 L C 2.279 179.081 176.870 -0.112 0.000 1.077 8 L CA 2.542 57.294 54.840 -0.147 0.000 0.769 8 L CB -0.663 41.123 42.059 -0.455 0.000 0.890 8 L HN 0.317 nan 8.230 nan 0.000 0.435 9 A N -0.564 122.212 122.820 -0.075 0.000 1.884 9 A HA -0.301 4.019 4.320 0.000 0.000 0.219 9 A C 2.449 180.033 177.584 0.000 0.000 1.197 9 A CA 2.748 54.783 52.037 -0.003 0.000 0.637 9 A CB -1.417 17.605 19.000 0.037 0.000 0.827 9 A HN 0.660 nan 8.150 nan 0.000 0.450 10 A N -0.663 122.157 122.820 -0.000 0.000 1.873 10 A HA 0.238 4.558 4.320 0.000 0.000 0.215 10 A C 2.520 180.091 177.584 -0.023 0.000 1.186 10 A CA 2.027 54.061 52.037 -0.005 0.000 0.616 10 A CB -1.071 17.929 19.000 0.001 0.000 0.823 10 A HN 1.222 nan 8.150 nan 0.000 0.442 11 A N -0.932 121.885 122.820 -0.006 0.000 2.024 11 A HA -0.103 4.217 4.320 0.000 0.000 0.220 11 A C 2.185 179.761 177.584 -0.014 0.000 1.164 11 A CA 1.866 53.901 52.037 -0.004 0.000 0.643 11 A CB -0.479 18.577 19.000 0.094 0.000 0.806 11 A HN 0.545 nan 8.150 nan 0.000 0.451 12 M N -1.074 118.500 119.600 -0.042 0.000 2.074 12 M HA -0.110 4.370 4.480 0.000 0.000 0.259 12 M C 2.202 178.461 176.300 -0.068 0.000 1.079 12 M CA 2.009 57.267 55.300 -0.070 0.000 1.119 12 M CB -0.291 32.250 32.600 -0.099 0.000 1.297 12 M HN 0.340 nan 8.290 nan 0.000 0.416 13 K N -0.253 120.116 120.400 -0.051 0.000 2.163 13 K HA -0.289 4.031 4.320 0.000 0.000 0.210 13 K C 2.000 178.554 176.600 -0.076 0.000 1.048 13 K CA 1.869 58.129 56.287 -0.044 0.000 0.928 13 K CB -0.176 32.315 32.500 -0.016 0.000 0.716 13 K HN 0.172 nan 8.250 nan 0.000 0.459 14 R N -0.747 119.683 120.500 -0.116 0.000 2.235 14 R HA -0.068 4.272 4.340 0.000 0.000 0.213 14 R C 0.791 176.910 176.300 -0.302 0.000 1.059 14 R CA 1.183 57.162 56.100 -0.201 0.000 0.997 14 R CB 0.047 30.199 30.300 -0.248 0.000 0.884 14 R HN 0.356 nan 8.270 nan 0.000 0.462 15 H N -1.338 117.657 119.070 -0.124 0.000 2.505 15 H HA 0.234 4.790 4.556 0.000 0.000 0.289 15 H C 0.071 175.269 175.328 -0.216 0.000 1.052 15 H CA 0.108 56.054 56.048 -0.170 0.000 1.156 15 H CB 0.939 30.579 29.762 -0.204 0.000 1.507 15 H HN 0.362 nan 8.280 nan 0.000 0.548 16 G N 1.498 110.248 108.800 -0.084 0.000 2.296 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 16 G C 0.358 175.152 174.900 -0.178 0.000 0.887 16 G CA 0.410 45.451 45.100 -0.097 0.000 1.318 16 G HN 0.515 nan 8.290 nan 0.000 0.403 17 L N -0.033 121.076 121.223 -0.191 0.000 2.993 17 L HA 0.189 4.529 4.340 0.000 0.000 0.264 17 L C 0.934 177.757 176.870 -0.079 0.000 1.154 17 L CA -0.273 54.365 54.840 -0.337 0.000 0.972 17 L CB 0.421 42.047 42.059 -0.723 0.000 1.373 17 L HN 0.420 nan 8.230 nan 0.000 0.564 18 D N 1.756 122.164 120.400 0.014 0.000 2.342 18 D HA 0.003 4.644 4.640 0.000 0.000 0.260 18 D C 0.470 176.855 176.300 0.141 0.000 1.278 18 D CA 0.688 54.753 54.000 0.108 0.000 0.910 18 D CB 0.065 40.911 40.800 0.076 0.000 1.079 18 D HN 0.122 nan 8.370 nan 0.000 0.496 19 N N 2.652 121.476 118.700 0.207 0.000 2.901 19 N HA -0.281 4.459 4.740 0.000 0.000 0.248 19 N C -0.707 174.910 175.510 0.178 0.000 1.044 19 N CA 0.147 53.296 53.050 0.165 0.000 0.847 19 N CB -1.589 36.955 38.487 0.095 0.000 1.127 19 N HN 0.522 nan 8.380 nan 0.000 0.562 20 Y N 2.670 123.050 120.300 0.133 0.000 2.713 20 Y HA 0.071 4.621 4.550 0.000 0.000 0.341 20 Y C 1.338 177.369 175.900 0.218 0.000 1.167 20 Y CA 0.700 58.852 58.100 0.086 0.000 1.503 20 Y CB -0.038 38.388 38.460 -0.057 0.000 1.199 20 Y HN 0.175 nan 8.280 nan 0.000 0.525 21 R N 4.377 124.568 120.500 -0.515 0.000 3.225 21 R HA -0.257 4.083 4.340 0.000 0.000 0.245 21 R C 1.069 177.284 176.300 -0.142 0.000 0.928 21 R CA 1.106 56.953 56.100 -0.421 0.000 0.632 21 R CB -1.422 28.450 30.300 -0.712 0.000 1.038 21 R HN 1.404 nan 8.270 nan 0.000 0.461 22 G N -1.782 106.947 108.800 -0.120 0.000 2.258 22 G HA2 -0.347 3.613 3.960 0.000 0.000 0.233 22 G HA3 -0.347 3.613 3.960 0.000 0.000 0.233 22 G C -0.300 174.430 174.900 -0.284 0.000 1.006 22 G CA 0.202 45.155 45.100 -0.245 0.000 0.620 22 G HN 0.385 nan 8.290 nan 0.000 0.511 23 Y N 2.208 122.564 120.300 0.094 0.000 2.367 23 Y HA 0.647 5.197 4.550 0.000 0.000 0.342 23 Y C 1.041 177.089 175.900 0.247 0.000 0.979 23 Y CA -0.122 58.062 58.100 0.139 0.000 1.161 23 Y CB 1.558 40.053 38.460 0.058 0.000 1.155 23 Y HN 0.224 nan 8.280 nan 0.000 0.503 24 S N 3.238 119.109 115.700 0.286 0.000 2.554 24 S HA -0.099 4.371 4.470 0.000 0.000 0.290 24 S C 1.385 176.196 174.600 0.352 0.000 1.309 24 S CA -0.646 57.707 58.200 0.254 0.000 1.047 24 S CB 0.373 63.688 63.200 0.191 0.000 0.828 24 S HN 0.778 nan 8.310 nan 0.000 0.509 25 L N 6.433 127.844 121.223 0.313 0.000 2.021 25 L HA -0.024 4.316 4.340 0.000 0.000 0.215 25 L C 2.369 179.446 176.870 0.345 0.000 1.074 25 L CA 2.868 57.914 54.840 0.343 0.000 0.760 25 L CB -1.664 40.512 42.059 0.195 0.000 0.889 25 L HN 0.972 nan 8.230 nan 0.000 0.433 26 G N -0.235 108.733 108.800 0.280 0.000 2.606 26 G HA2 -0.421 3.539 3.960 0.000 0.000 0.221 26 G HA3 -0.421 3.539 3.960 0.000 0.000 0.221 26 G C 1.431 176.459 174.900 0.212 0.000 1.152 26 G CA 1.173 46.455 45.100 0.304 0.000 0.765 26 G HN 0.631 nan 8.290 nan 0.000 0.595 27 N N 0.074 118.851 118.700 0.128 0.000 2.348 27 N HA -0.136 4.604 4.740 0.000 0.000 0.185 27 N C 1.885 177.090 175.510 -0.509 0.000 1.019 27 N CA 1.424 54.404 53.050 -0.115 0.000 0.880 27 N CB -0.216 38.155 38.487 -0.194 0.000 0.965 27 N HN 0.663 nan 8.380 nan 0.000 0.437 28 W N 0.864 122.097 121.300 -0.112 0.000 2.560 28 W HA 0.050 4.710 4.660 0.000 0.000 0.303 28 W C 2.406 178.821 176.519 -0.175 0.000 1.151 28 W CA -0.210 56.999 57.345 -0.226 0.000 1.426 28 W CB -0.846 28.498 29.460 -0.193 0.000 1.135 28 W HN -0.251 nan 8.180 nan 0.000 0.522 29 V N 0.092 120.089 119.914 0.138 0.000 2.380 29 V HA -0.368 3.752 4.120 0.000 0.000 0.251 29 V C 2.124 178.181 176.094 -0.062 0.000 1.063 29 V CA 1.787 64.164 62.300 0.130 0.000 1.055 29 V CB -1.277 30.672 31.823 0.209 0.000 0.657 29 V HN 0.481 nan 8.190 nan 0.000 0.455 30 c N 0.396 118.779 118.600 -0.361 0.000 2.508 30 c HA 0.034 4.604 4.570 0.000 0.000 0.280 30 c C 3.101 176.909 174.090 -0.470 0.000 1.262 30 c CA 0.734 56.512 56.329 -0.919 0.000 1.706 30 c CB -1.184 40.772 42.510 -0.925 0.000 2.078 30 c HN 0.569 nan 8.230 nan 0.000 0.480 31 A N 0.010 122.684 122.820 -0.243 0.000 2.084 31 A HA 0.081 4.401 4.320 0.000 0.000 0.221 31 A C 2.233 179.700 177.584 -0.195 0.000 1.161 31 A CA 2.198 54.135 52.037 -0.167 0.000 0.653 31 A CB -0.747 18.022 19.000 -0.384 0.000 0.802 31 A HN 0.904 nan 8.150 nan 0.000 0.457 32 A N -0.795 121.898 122.820 -0.212 0.000 2.044 32 A HA 0.176 4.496 4.320 0.000 0.000 0.213 32 A C 1.933 179.295 177.584 -0.369 0.000 1.169 32 A CA 1.579 53.527 52.037 -0.149 0.000 0.724 32 A CB -0.201 18.805 19.000 0.010 0.000 0.840 32 A HN 0.383 nan 8.150 nan 0.000 0.463 33 K N 0.668 120.638 120.400 -0.715 0.000 1.968 33 K HA -0.077 4.243 4.320 0.000 0.000 0.222 33 K C 1.333 177.462 176.600 -0.785 0.000 1.043 33 K CA 1.972 57.426 56.287 -1.388 0.000 0.991 33 K CB -1.288 30.265 32.500 -1.578 0.000 0.744 33 K HN 0.329 nan 8.250 nan 0.000 0.445 34 F N 0.596 120.294 119.950 -0.420 0.000 2.225 34 F HA -0.177 4.350 4.527 0.000 0.000 0.302 34 F C 2.113 177.831 175.800 -0.137 0.000 1.068 34 F CA 1.524 59.391 58.000 -0.222 0.000 1.327 34 F CB -0.162 38.735 39.000 -0.173 0.000 1.043 34 F HN 0.350 nan 8.300 nan 0.000 0.506 35 E N -0.410 119.801 120.200 0.019 0.000 2.474 35 E HA 0.009 4.359 4.350 0.000 0.000 0.195 35 E C 0.969 177.581 176.600 0.021 0.000 1.039 35 E CA 0.667 57.102 56.400 0.058 0.000 0.881 35 E CB 0.136 29.903 29.700 0.112 0.000 0.970 35 E HN 0.228 nan 8.360 nan 0.000 0.486 36 S N -1.790 113.880 115.700 -0.050 0.000 2.551 36 S HA 0.084 4.555 4.470 0.000 0.000 0.236 36 S C 0.432 175.007 174.600 -0.041 0.000 0.915 36 S CA 0.031 58.223 58.200 -0.014 0.000 1.525 36 S CB -0.386 62.834 63.200 0.033 0.000 1.256 36 S HN 0.095 nan 8.310 nan 0.000 0.641 37 N N 1.083 119.679 118.700 -0.173 0.000 2.741 37 N HA -0.202 4.538 4.740 0.000 0.000 0.251 37 N C -0.448 175.026 175.510 -0.060 0.000 1.112 37 N CA 1.074 53.986 53.050 -0.231 0.000 0.750 37 N CB -2.069 36.364 38.487 -0.091 0.000 1.119 37 N HN 0.759 nan 8.380 nan 0.000 0.561 38 F N -2.441 117.507 119.950 -0.004 0.000 3.043 38 F HA -0.231 4.296 4.527 0.000 0.000 0.290 38 F C 0.626 176.520 175.800 0.156 0.000 0.844 38 F CA 0.678 58.715 58.000 0.061 0.000 1.184 38 F CB -2.132 36.920 39.000 0.086 0.000 1.246 38 F HN 0.370 nan 8.300 nan 0.000 0.536 39 N N 0.494 119.344 118.700 0.250 0.000 2.564 39 N HA 0.268 5.009 4.740 0.000 0.000 0.248 39 N C 1.136 176.757 175.510 0.185 0.000 0.986 39 N CA 0.438 53.609 53.050 0.202 0.000 0.921 39 N CB 1.145 39.706 38.487 0.124 0.000 1.136 39 N HN 0.204 nan 8.380 nan 0.000 0.509 40 T N 1.223 115.919 114.554 0.236 0.000 2.721 40 T HA -0.269 4.081 4.350 0.000 0.000 0.268 40 T C 1.215 176.001 174.700 0.144 0.000 1.038 40 T CA 1.538 63.757 62.100 0.199 0.000 1.145 40 T CB -0.159 68.845 68.868 0.227 0.000 0.858 40 T HN 0.579 nan 8.240 nan 0.000 0.459 41 Q N 0.941 120.814 119.800 0.121 0.000 2.311 41 Q HA 0.390 4.730 4.340 0.000 0.000 0.203 41 Q C 1.420 177.471 176.000 0.086 0.000 0.954 41 Q CA 0.306 56.169 55.803 0.100 0.000 0.885 41 Q CB -0.356 28.428 28.738 0.076 0.000 0.963 41 Q HN 0.800 nan 8.270 nan 0.000 0.471 42 A N 1.472 124.337 122.820 0.076 0.000 2.642 42 A HA 0.057 4.377 4.320 0.000 0.000 0.228 42 A C 0.200 177.797 177.584 0.022 0.000 1.045 42 A CA 1.150 53.215 52.037 0.046 0.000 0.760 42 A CB -0.046 18.982 19.000 0.046 0.000 0.958 42 A HN 0.329 nan 8.150 nan 0.000 0.505 43 T N -0.071 114.468 114.554 -0.025 0.000 3.435 43 T HA 0.590 4.940 4.350 0.000 0.000 0.344 43 T C -1.110 173.526 174.700 -0.107 0.000 1.211 43 T CA -0.848 61.183 62.100 -0.115 0.000 1.104 43 T CB 0.602 69.399 68.868 -0.118 0.000 1.196 43 T HN 0.774 nan 8.240 nan 0.000 0.471 44 N N 1.026 119.640 118.700 -0.143 0.000 2.478 44 N HA 0.506 5.246 4.740 0.000 0.000 0.291 44 N C -0.747 174.686 175.510 -0.128 0.000 1.090 44 N CA -1.080 51.910 53.050 -0.099 0.000 0.911 44 N CB 2.329 40.784 38.487 -0.054 0.000 1.546 44 N HN 0.705 nan 8.380 nan 0.000 0.500 45 R N 1.827 122.261 120.500 -0.108 0.000 2.694 45 R HA 0.203 4.543 4.340 0.000 0.000 0.268 45 R C -0.783 175.470 176.300 -0.078 0.000 1.061 45 R CA 0.124 56.163 56.100 -0.101 0.000 1.133 45 R CB 0.369 30.625 30.300 -0.074 0.000 1.020 45 R HN 0.500 nan 8.270 nan 0.000 0.475 46 N N 1.950 120.602 118.700 -0.080 0.000 2.417 46 N HA 0.052 4.792 4.740 0.000 0.000 0.274 46 N C 0.176 175.650 175.510 -0.060 0.000 0.987 46 N CA -0.062 52.947 53.050 -0.068 0.000 0.912 46 N CB 1.870 40.308 38.487 -0.080 0.000 1.177 46 N HN 0.841 nan 8.380 nan 0.000 0.490 47 T N 1.103 115.629 114.554 -0.046 0.000 2.701 47 T HA -0.275 4.075 4.350 0.000 0.000 0.265 47 T C 1.154 175.828 174.700 -0.042 0.000 1.032 47 T CA 2.180 64.257 62.100 -0.038 0.000 1.158 47 T CB -0.364 68.487 68.868 -0.029 0.000 0.854 47 T HN 0.695 nan 8.240 nan 0.000 0.463 48 D N 0.321 120.690 120.400 -0.053 0.000 2.417 48 D HA 0.093 4.733 4.640 0.000 0.000 0.240 48 D C 1.526 177.783 176.300 -0.071 0.000 1.062 48 D CA 1.194 55.156 54.000 -0.063 0.000 0.959 48 D CB -1.292 39.459 40.800 -0.083 0.000 0.877 48 D HN 0.785 nan 8.370 nan 0.000 0.528 49 G N -0.343 108.422 108.800 -0.059 0.000 2.205 49 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 49 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 49 G C 0.407 175.271 174.900 -0.061 0.000 0.980 49 G CA 0.762 45.830 45.100 -0.053 0.000 0.632 49 G HN 0.919 nan 8.290 nan 0.000 0.533 50 S N -0.564 115.085 115.700 -0.084 0.000 2.681 50 S HA 0.826 5.296 4.470 0.000 0.000 0.270 50 S C 0.090 174.638 174.600 -0.087 0.000 1.209 50 S CA 0.867 59.013 58.200 -0.089 0.000 0.988 50 S CB 2.113 65.229 63.200 -0.141 0.000 1.006 50 S HN 0.843 nan 8.310 nan 0.000 0.558 51 T N 1.392 115.890 114.554 -0.093 0.000 2.903 51 T HA 0.555 4.905 4.350 0.000 0.000 0.299 51 T C -1.648 172.861 174.700 -0.319 0.000 1.093 51 T CA -0.722 61.238 62.100 -0.232 0.000 1.002 51 T CB 1.534 70.232 68.868 -0.282 0.000 1.127 51 T HN 0.648 nan 8.240 nan 0.000 0.488 52 D N 0.140 120.278 120.400 -0.436 0.000 2.326 52 D HA 0.647 5.287 4.640 0.000 0.000 0.251 52 D C -1.164 174.805 176.300 -0.552 0.000 1.023 52 D CA -0.054 53.779 54.000 -0.279 0.000 0.966 52 D CB 0.805 41.538 40.800 -0.111 0.000 1.156 52 D HN 0.460 nan 8.370 nan 0.000 0.494 53 Y N -0.420 119.923 120.300 0.072 0.000 2.313 53 Y HA 0.478 5.028 4.550 0.000 0.000 0.320 53 Y C 0.696 176.642 175.900 0.077 0.000 1.171 53 Y CA -0.608 57.532 58.100 0.068 0.000 1.093 53 Y CB 1.824 40.322 38.460 0.064 0.000 1.224 53 Y HN 0.653 nan 8.280 nan 0.000 0.421 54 G N 2.278 111.205 108.800 0.211 0.000 2.698 54 G HA2 -0.276 3.684 3.960 0.000 0.000 0.233 54 G HA3 -0.276 3.684 3.960 0.000 0.000 0.233 54 G C 0.976 175.950 174.900 0.125 0.000 1.352 54 G CA -0.114 45.080 45.100 0.156 0.000 0.879 54 G HN 0.748 nan 8.290 nan 0.000 0.567 55 I N -0.498 120.131 120.570 0.098 0.000 2.103 55 I HA -0.248 3.922 4.170 0.000 0.000 0.241 55 I C 2.172 178.320 176.117 0.052 0.000 1.036 55 I CA 2.022 63.356 61.300 0.057 0.000 1.300 55 I CB -0.348 37.642 38.000 -0.017 0.000 1.010 55 I HN 0.339 nan 8.210 nan 0.000 0.406 56 L N 0.258 121.532 121.223 0.085 0.000 2.653 56 L HA 0.162 4.502 4.340 0.000 0.000 0.231 56 L C 0.226 177.349 176.870 0.421 0.000 1.153 56 L CA 0.200 55.135 54.840 0.158 0.000 0.933 56 L CB -1.322 40.781 42.059 0.074 0.000 1.175 56 L HN 0.351 nan 8.230 nan 0.000 0.473 57 Q N 0.731 120.684 119.800 0.254 0.000 2.420 57 Q HA -0.215 4.125 4.340 0.000 0.000 0.367 57 Q C -0.136 176.007 176.000 0.238 0.000 1.369 57 Q CA 0.652 56.583 55.803 0.214 0.000 1.080 57 Q CB -1.263 27.567 28.738 0.153 0.000 1.223 57 Q HN 0.260 nan 8.270 nan 0.000 0.315 58 I N 1.497 122.214 120.570 0.245 0.000 2.575 58 I HA 0.044 4.214 4.170 0.000 0.000 0.285 58 I C 1.436 177.724 176.117 0.284 0.000 1.085 58 I CA 0.339 61.764 61.300 0.207 0.000 1.403 58 I CB 0.521 38.625 38.000 0.173 0.000 1.409 58 I HN 0.381 nan 8.210 nan 0.000 0.557 59 N N 2.501 121.419 118.700 0.364 0.000 2.463 59 N HA 0.126 4.866 4.740 0.000 0.000 0.270 59 N C 0.269 175.938 175.510 0.264 0.000 1.205 59 N CA -0.346 52.862 53.050 0.263 0.000 0.974 59 N CB 0.918 39.500 38.487 0.158 0.000 1.197 59 N HN 0.555 nan 8.380 nan 0.000 0.504 60 S N 0.654 116.430 115.700 0.128 0.000 2.593 60 S HA 0.046 4.516 4.470 0.000 0.000 0.217 60 S C 1.348 175.898 174.600 -0.084 0.000 0.966 60 S CA -0.076 58.191 58.200 0.111 0.000 0.914 60 S CB 0.078 63.365 63.200 0.144 0.000 0.776 60 S HN 0.544 nan 8.310 nan 0.000 0.523 61 R N 0.514 120.848 120.500 -0.278 0.000 1.991 61 R HA 0.096 4.436 4.340 0.000 0.000 0.205 61 R C 0.993 176.987 176.300 -0.509 0.000 1.356 61 R CA 0.778 56.536 56.100 -0.571 0.000 1.066 61 R CB -0.131 29.426 30.300 -1.238 0.000 0.854 61 R HN 0.377 nan 8.270 nan 0.000 0.487 62 W N -0.736 120.272 121.300 -0.487 0.000 3.180 62 W HA 0.073 4.733 4.660 0.000 0.000 0.254 62 W C 0.652 176.546 176.519 -1.041 0.000 1.318 62 W CA -0.331 56.486 57.345 -0.880 0.000 1.608 62 W CB -0.418 28.310 29.460 -1.220 0.000 1.124 62 W HN 0.407 nan 8.180 nan 0.000 0.694 63 W N -0.379 121.001 121.300 0.133 0.000 3.283 63 W HA 0.136 4.796 4.660 0.000 0.000 0.235 63 W C 0.762 177.312 176.519 0.051 0.000 1.123 63 W CA 0.272 57.678 57.345 0.101 0.000 1.534 63 W CB -0.184 29.337 29.460 0.102 0.000 0.839 63 W HN -0.287 nan 8.180 nan 0.000 0.734 64 c N -0.350 118.382 118.600 0.220 0.000 3.171 64 c HA 0.625 5.195 4.570 0.000 0.000 0.308 64 c C -0.701 173.400 174.090 0.018 0.000 1.334 64 c CA -1.097 55.284 56.329 0.087 0.000 1.473 64 c CB 1.194 43.725 42.510 0.036 0.000 1.866 64 c HN 0.118 nan 8.230 nan 0.000 0.465 65 N N 1.340 120.024 118.700 -0.027 0.000 2.457 65 N HA 0.323 5.063 4.740 0.000 0.000 0.250 65 N C 0.233 175.707 175.510 -0.060 0.000 0.982 65 N CA -0.079 52.952 53.050 -0.032 0.000 0.941 65 N CB 1.151 39.625 38.487 -0.021 0.000 1.120 65 N HN 0.889 nan 8.380 nan 0.000 0.505 66 D N 1.628 122.016 120.400 -0.020 0.000 2.354 66 D HA 0.117 4.757 4.640 0.000 0.000 0.209 66 D C 0.911 177.222 176.300 0.019 0.000 1.015 66 D CA 0.208 54.213 54.000 0.009 0.000 0.867 66 D CB -0.366 40.526 40.800 0.153 0.000 0.933 66 D HN 0.535 nan 8.370 nan 0.000 0.520 67 G N 1.720 110.524 108.800 0.007 0.000 2.314 67 G HA2 -0.352 3.608 3.960 0.000 0.000 0.292 67 G HA3 -0.352 3.608 3.960 0.000 0.000 0.292 67 G C 0.605 175.513 174.900 0.013 0.000 1.059 67 G CA 0.583 45.686 45.100 0.004 0.000 0.982 67 G HN 0.713 nan 8.290 nan 0.000 0.505 68 R N -1.894 118.616 120.500 0.017 0.000 2.468 68 R HA 0.308 4.648 4.340 0.000 0.000 0.352 68 R C -0.222 176.079 176.300 0.001 0.000 0.858 68 R CA 0.513 56.623 56.100 0.016 0.000 1.108 68 R CB 0.386 30.706 30.300 0.033 0.000 1.741 68 R HN 0.237 nan 8.270 nan 0.000 0.504 69 T N 2.024 116.574 114.554 -0.006 0.000 2.991 69 T HA 0.336 4.686 4.350 0.000 0.000 0.303 69 T C -2.451 172.229 174.700 -0.033 0.000 1.015 69 T CA -1.187 60.895 62.100 -0.030 0.000 1.007 69 T CB 2.435 71.275 68.868 -0.046 0.000 1.034 69 T HN -0.051 nan 8.240 nan 0.000 0.446 70 P HA 0.137 nan 4.420 nan 0.000 0.220 70 P C 1.697 178.976 177.300 -0.035 0.000 1.154 70 P CA 0.432 63.514 63.100 -0.030 0.000 0.837 70 P CB 0.022 31.708 31.700 -0.025 0.000 0.815 71 G N 0.789 109.559 108.800 -0.050 0.000 2.475 71 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 71 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 71 G C 0.808 175.681 174.900 -0.044 0.000 1.125 71 G CA 0.701 45.773 45.100 -0.046 0.000 0.755 71 G HN 0.470 nan 8.290 nan 0.000 0.565 72 S N 0.490 116.149 115.700 -0.069 0.000 4.684 72 S HA -0.168 4.302 4.470 0.000 0.000 0.564 72 S C 0.543 175.121 174.600 -0.036 0.000 0.942 72 S CA 0.834 58.995 58.200 -0.064 0.000 1.089 72 S CB -0.354 62.823 63.200 -0.039 0.000 1.736 72 S HN 0.762 nan 8.310 nan 0.000 0.387 73 R N 4.068 124.543 120.500 -0.041 0.000 2.545 73 R HA 0.304 4.644 4.340 0.000 0.000 0.289 73 R C -0.408 175.874 176.300 -0.030 0.000 1.327 73 R CA -0.620 55.471 56.100 -0.015 0.000 1.040 73 R CB 0.379 30.689 30.300 0.016 0.000 1.176 73 R HN 0.565 nan 8.270 nan 0.000 0.518 74 N N 5.481 124.184 118.700 0.003 0.000 2.971 74 N HA 0.012 4.752 4.740 0.000 0.000 0.294 74 N C 0.545 176.105 175.510 0.083 0.000 1.210 74 N CA -0.190 52.889 53.050 0.048 0.000 1.157 74 N CB 0.510 39.018 38.487 0.036 0.000 1.450 74 N HN 0.664 nan 8.380 nan 0.000 0.527 75 L N 0.258 121.542 121.223 0.102 0.000 2.079 75 L HA -0.184 4.156 4.340 0.000 0.000 0.210 75 L C 1.776 178.793 176.870 0.245 0.000 1.081 75 L CA 0.989 55.932 54.840 0.171 0.000 0.752 75 L CB -0.507 41.639 42.059 0.144 0.000 0.896 75 L HN 0.536 nan 8.230 nan 0.000 0.433 76 c N 0.482 119.270 118.600 0.314 0.000 2.578 76 c HA 0.121 4.692 4.570 0.000 0.000 0.285 76 c C 1.301 175.461 174.090 0.118 0.000 1.297 76 c CA -0.727 55.730 56.329 0.213 0.000 1.690 76 c CB -2.059 40.590 42.510 0.231 0.000 1.773 76 c HN 0.567 nan 8.230 nan 0.000 0.594 77 N N 0.451 119.209 118.700 0.095 0.000 2.604 77 N HA -0.241 4.499 4.740 0.000 0.000 0.246 77 N C -0.278 175.253 175.510 0.035 0.000 1.190 77 N CA 0.903 53.985 53.050 0.053 0.000 0.738 77 N CB -0.598 37.913 38.487 0.040 0.000 1.125 77 N HN 0.534 nan 8.380 nan 0.000 0.561 78 I N 1.211 121.805 120.570 0.039 0.000 2.412 78 I HA 0.308 4.478 4.170 0.000 0.000 0.296 78 I C -2.095 174.012 176.117 -0.018 0.000 0.987 78 I CA -2.422 58.883 61.300 0.008 0.000 1.180 78 I CB 1.465 39.469 38.000 0.008 0.000 1.340 78 I HN -0.178 nan 8.210 nan 0.000 0.455 79 P HA 0.121 nan 4.420 nan 0.000 0.282 79 P C 0.722 177.937 177.300 -0.141 0.000 1.274 79 P CA -0.091 62.963 63.100 -0.076 0.000 0.770 79 P CB 0.690 32.355 31.700 -0.058 0.000 0.867 80 c N 2.400 120.850 118.600 -0.251 0.000 2.385 80 c HA -0.222 4.349 4.570 0.000 0.000 0.275 80 c C 2.992 176.829 174.090 -0.421 0.000 1.199 80 c CA 1.929 57.954 56.329 -0.506 0.000 1.782 80 c CB -1.910 39.876 42.510 -1.208 0.000 2.068 80 c HN 0.762 nan 8.230 nan 0.000 0.471 81 S N 2.631 118.157 115.700 -0.290 0.000 2.401 81 S HA -0.350 4.120 4.470 0.000 0.000 0.236 81 S C 2.061 176.609 174.600 -0.087 0.000 1.058 81 S CA 2.712 60.830 58.200 -0.136 0.000 1.151 81 S CB -1.056 62.102 63.200 -0.070 0.000 1.049 81 S HN 0.905 nan 8.310 nan 0.000 0.432 82 A N 1.565 124.339 122.820 -0.076 0.000 2.131 82 A HA -0.143 4.177 4.320 0.000 0.000 0.224 82 A C 2.325 179.894 177.584 -0.025 0.000 1.172 82 A CA 2.060 54.072 52.037 -0.042 0.000 0.672 82 A CB -1.065 17.910 19.000 -0.042 0.000 0.815 82 A HN 0.717 nan 8.150 nan 0.000 0.477 83 L N -1.892 119.311 121.223 -0.034 0.000 2.446 83 L HA 0.007 4.347 4.340 0.000 0.000 0.219 83 L C 1.913 178.831 176.870 0.080 0.000 1.116 83 L CA 0.026 54.882 54.840 0.027 0.000 0.844 83 L CB -0.242 41.855 42.059 0.062 0.000 0.970 83 L HN 0.260 nan 8.230 nan 0.000 0.457 84 L N -0.602 120.667 121.223 0.076 0.000 2.240 84 L HA 0.015 4.355 4.340 0.000 0.000 0.211 84 L C 1.764 178.687 176.870 0.088 0.000 1.106 84 L CA 0.698 55.605 54.840 0.112 0.000 0.793 84 L CB -0.640 41.495 42.059 0.127 0.000 0.927 84 L HN 0.177 nan 8.230 nan 0.000 0.446 85 S N -0.616 115.121 115.700 0.062 0.000 2.545 85 S HA -0.175 4.295 4.470 0.000 0.000 0.268 85 S C 1.633 176.282 174.600 0.081 0.000 1.369 85 S CA 0.586 58.820 58.200 0.056 0.000 1.001 85 S CB 0.389 63.612 63.200 0.037 0.000 0.838 85 S HN 0.378 nan 8.310 nan 0.000 0.520 86 S N 0.457 116.196 115.700 0.065 0.000 2.436 86 S HA 0.052 4.522 4.470 0.000 0.000 0.228 86 S C 0.438 175.107 174.600 0.115 0.000 1.014 86 S CA 0.405 58.645 58.200 0.068 0.000 0.950 86 S CB -0.296 62.918 63.200 0.024 0.000 0.784 86 S HN 0.814 nan 8.310 nan 0.000 0.504 87 D N 1.739 122.191 120.400 0.086 0.000 2.317 87 D HA 0.200 4.840 4.640 0.000 0.000 0.234 87 D C 0.835 177.164 176.300 0.048 0.000 1.112 87 D CA -0.541 53.508 54.000 0.082 0.000 0.840 87 D CB 0.778 41.607 40.800 0.048 0.000 1.078 87 D HN 0.311 nan 8.370 nan 0.000 0.486 88 I N 1.142 121.733 120.570 0.035 0.000 3.684 88 I HA -0.017 4.153 4.170 0.000 0.000 0.304 88 I C 1.064 177.040 176.117 -0.236 0.000 1.278 88 I CA -0.089 61.164 61.300 -0.080 0.000 1.272 88 I CB -0.067 37.862 38.000 -0.118 0.000 1.029 88 I HN 0.100 nan 8.210 nan 0.000 0.458 89 T N 2.321 116.735 114.554 -0.235 0.000 2.565 89 T HA -0.310 4.040 4.350 0.000 0.000 0.265 89 T C 2.178 176.731 174.700 -0.244 0.000 1.082 89 T CA 2.569 64.471 62.100 -0.329 0.000 1.173 89 T CB -0.511 68.284 68.868 -0.122 0.000 0.864 89 T HN 0.665 nan 8.240 nan 0.000 0.425 90 A N 1.247 123.986 122.820 -0.135 0.000 1.882 90 A HA -0.251 4.069 4.320 0.000 0.000 0.220 90 A C 2.639 180.163 177.584 -0.100 0.000 1.253 90 A CA 2.822 54.806 52.037 -0.090 0.000 0.664 90 A CB -1.401 17.570 19.000 -0.049 0.000 0.838 90 A HN 0.465 nan 8.150 nan 0.000 0.460 91 S N -1.144 114.497 115.700 -0.098 0.000 2.359 91 S HA -0.134 4.336 4.470 0.000 0.000 0.224 91 S C 1.926 176.440 174.600 -0.143 0.000 1.035 91 S CA 1.428 59.579 58.200 -0.081 0.000 1.018 91 S CB -0.556 62.608 63.200 -0.060 0.000 0.876 91 S HN 0.360 nan 8.310 nan 0.000 0.448 92 V N 2.586 122.349 119.914 -0.251 0.000 2.216 92 V HA -0.208 3.912 4.120 0.000 0.000 0.243 92 V C 2.180 178.089 176.094 -0.307 0.000 1.044 92 V CA 1.852 63.938 62.300 -0.356 0.000 0.995 92 V CB -0.970 30.550 31.823 -0.504 0.000 0.633 92 V HN 0.393 nan 8.190 nan 0.000 0.446 93 N N -0.309 118.226 118.700 -0.276 0.000 2.112 93 N HA -0.285 4.455 4.740 0.000 0.000 0.200 93 N C 1.876 177.295 175.510 -0.152 0.000 1.011 93 N CA 2.145 55.071 53.050 -0.207 0.000 0.891 93 N CB -1.146 37.251 38.487 -0.150 0.000 1.060 93 N HN 0.651 nan 8.380 nan 0.000 0.478 94 c N 0.552 119.085 118.600 -0.112 0.000 2.440 94 c HA 0.168 4.738 4.570 0.000 0.000 0.278 94 c C 2.707 176.729 174.090 -0.112 0.000 1.295 94 c CA 0.903 57.181 56.329 -0.084 0.000 1.738 94 c CB -1.334 41.150 42.510 -0.043 0.000 1.987 94 c HN 0.471 nan 8.230 nan 0.000 0.492 95 A N 1.014 123.787 122.820 -0.078 0.000 1.841 95 A HA -0.214 4.106 4.320 0.000 0.000 0.216 95 A C 2.171 179.763 177.584 0.013 0.000 1.199 95 A CA 2.107 54.180 52.037 0.060 0.000 0.621 95 A CB -0.886 18.081 19.000 -0.055 0.000 0.835 95 A HN 0.725 nan 8.150 nan 0.000 0.445 96 K N -0.551 119.730 120.400 -0.199 0.000 2.207 96 K HA -0.304 4.016 4.320 0.000 0.000 0.208 96 K C 2.081 178.716 176.600 0.058 0.000 1.046 96 K CA 2.122 58.265 56.287 -0.240 0.000 0.929 96 K CB -0.170 31.999 32.500 -0.551 0.000 0.720 96 K HN 0.549 nan 8.250 nan 0.000 0.463 97 K N 1.210 121.611 120.400 0.001 0.000 2.067 97 K HA -0.001 4.319 4.320 0.000 0.000 0.203 97 K C 1.808 178.417 176.600 0.014 0.000 1.048 97 K CA 0.767 57.074 56.287 0.034 0.000 0.954 97 K CB -0.028 32.478 32.500 0.009 0.000 0.737 97 K HN 0.009 nan 8.250 nan 0.000 0.444 98 I N 0.426 120.907 120.570 -0.149 0.000 2.076 98 I HA -0.259 3.911 4.170 0.000 0.000 0.237 98 I C 2.040 178.165 176.117 0.014 0.000 1.059 98 I CA 1.201 62.333 61.300 -0.280 0.000 1.317 98 I CB -0.422 37.205 38.000 -0.620 0.000 1.037 98 I HN 0.008 nan 8.210 nan 0.000 0.398 99 V N 0.423 120.436 119.914 0.166 0.000 3.207 99 V HA -0.266 3.854 4.120 0.000 0.000 0.273 99 V C 1.803 178.000 176.094 0.171 0.000 1.182 99 V CA 1.929 64.356 62.300 0.212 0.000 1.186 99 V CB -0.531 31.512 31.823 0.367 0.000 0.801 99 V HN 0.377 nan 8.190 nan 0.000 0.548 100 S N 0.055 115.851 115.700 0.159 0.000 2.660 100 S HA 0.068 4.538 4.470 0.000 0.000 0.227 100 S C 0.793 175.451 174.600 0.097 0.000 0.948 100 S CA 0.360 58.639 58.200 0.132 0.000 0.948 100 S CB -0.238 63.051 63.200 0.148 0.000 0.779 100 S HN 0.915 nan 8.310 nan 0.000 0.487 101 D N -0.113 120.340 120.400 0.088 0.000 2.886 101 D HA 0.243 4.883 4.640 0.000 0.000 0.355 101 D C 1.017 177.349 176.300 0.053 0.000 1.274 101 D CA 0.059 54.099 54.000 0.066 0.000 0.836 101 D CB 0.142 40.983 40.800 0.069 0.000 1.109 101 D HN 0.249 nan 8.370 nan 0.000 0.488 102 G N 2.526 111.364 108.800 0.063 0.000 2.284 102 G HA2 -0.401 3.559 3.960 0.000 0.000 0.268 102 G HA3 -0.401 3.559 3.960 0.000 0.000 0.268 102 G C 0.997 175.942 174.900 0.075 0.000 0.980 102 G CA 0.765 45.903 45.100 0.063 0.000 0.631 102 G HN 0.502 nan 8.290 nan 0.000 0.548 103 N N 1.027 119.765 118.700 0.064 0.000 2.254 103 N HA 0.327 5.067 4.740 0.000 0.000 0.190 103 N C 1.988 177.534 175.510 0.061 0.000 1.107 103 N CA 1.503 54.591 53.050 0.064 0.000 0.869 103 N CB -0.176 38.331 38.487 0.034 0.000 0.983 103 N HN 1.052 nan 8.380 nan 0.000 0.487 104 G N 2.401 111.239 108.800 0.063 0.000 2.685 104 G HA2 -0.386 3.574 3.960 0.000 0.000 0.357 104 G HA3 -0.386 3.574 3.960 0.000 0.000 0.357 104 G C 1.040 175.831 174.900 -0.183 0.000 1.272 104 G CA 1.088 46.182 45.100 -0.010 0.000 0.972 104 G HN 0.256 nan 8.290 nan 0.000 0.550 105 M N 1.441 120.666 119.600 -0.626 0.000 2.630 105 M HA 0.010 4.490 4.480 0.000 0.000 0.254 105 M C 1.914 178.083 176.300 -0.218 0.000 1.092 105 M CA 0.781 55.556 55.300 -0.875 0.000 1.087 105 M CB -0.504 30.606 32.600 -2.484 0.000 1.453 105 M HN 0.397 nan 8.290 nan 0.000 0.509 106 N N 1.198 119.954 118.700 0.092 0.000 2.573 106 N HA -0.029 4.711 4.740 0.000 0.000 0.187 106 N C 1.605 177.209 175.510 0.156 0.000 1.107 106 N CA 0.861 54.095 53.050 0.306 0.000 0.918 106 N CB 0.023 38.661 38.487 0.252 0.000 0.966 106 N HN 0.361 nan 8.380 nan 0.000 0.448 107 A N -0.010 122.820 122.820 0.017 0.000 2.014 107 A HA -0.071 4.249 4.320 0.000 0.000 0.218 107 A C 0.708 178.132 177.584 -0.268 0.000 1.163 107 A CA 0.383 52.303 52.037 -0.194 0.000 0.652 107 A CB -0.146 18.585 19.000 -0.448 0.000 0.808 107 A HN 0.256 nan 8.150 nan 0.000 0.449 108 W N -0.062 121.246 121.300 0.014 0.000 2.332 108 W HA 0.350 5.010 4.660 0.000 0.000 0.306 108 W C 1.135 177.749 176.519 0.158 0.000 1.149 108 W CA -0.658 56.717 57.345 0.050 0.000 1.271 108 W CB 1.223 30.647 29.460 -0.059 0.000 1.243 108 W HN 0.063 nan 8.180 nan 0.000 0.459 109 V N 5.422 125.483 119.914 0.245 0.000 2.229 109 V HA -0.291 3.830 4.120 0.000 0.000 0.243 109 V C 2.137 178.318 176.094 0.144 0.000 1.042 109 V CA 3.024 65.421 62.300 0.162 0.000 1.000 109 V CB -0.626 31.252 31.823 0.092 0.000 0.637 109 V HN 0.649 nan 8.190 nan 0.000 0.446 110 A N -1.030 121.881 122.820 0.152 0.000 1.958 110 A HA -0.340 3.980 4.320 0.000 0.000 0.221 110 A C 1.978 179.595 177.584 0.054 0.000 1.178 110 A CA 2.582 54.667 52.037 0.081 0.000 0.642 110 A CB -1.362 17.722 19.000 0.139 0.000 0.816 110 A HN 0.919 nan 8.150 nan 0.000 0.453 111 W N 0.177 121.478 121.300 0.002 0.000 2.358 111 W HA -0.136 4.524 4.660 0.000 0.000 0.303 111 W C 2.456 178.953 176.519 -0.037 0.000 1.208 111 W CA 1.932 59.247 57.345 -0.049 0.000 1.274 111 W CB -0.165 29.247 29.460 -0.080 0.000 1.138 111 W HN 0.279 nan 8.180 nan 0.000 0.515 112 R N 0.138 120.670 120.500 0.054 0.000 2.073 112 R HA -0.121 4.219 4.340 0.000 0.000 0.229 112 R C 1.829 178.002 176.300 -0.212 0.000 1.120 112 R CA 1.972 57.993 56.100 -0.131 0.000 0.967 112 R CB -0.601 29.759 30.300 0.100 0.000 0.862 112 R HN 0.357 nan 8.270 nan 0.000 0.436 113 N N -0.529 118.089 118.700 -0.138 0.000 2.124 113 N HA -0.071 4.669 4.740 0.000 0.000 0.188 113 N C 1.658 177.026 175.510 -0.237 0.000 1.045 113 N CA 0.960 53.916 53.050 -0.157 0.000 0.846 113 N CB 0.092 38.517 38.487 -0.103 0.000 1.020 113 N HN 0.103 nan 8.380 nan 0.000 0.432 114 R N -0.566 119.750 120.500 -0.307 0.000 2.265 114 R HA 0.270 4.610 4.340 0.000 0.000 0.194 114 R C 1.500 177.566 176.300 -0.391 0.000 0.931 114 R CA 0.077 55.912 56.100 -0.442 0.000 1.032 114 R CB 0.097 29.906 30.300 -0.819 0.000 0.980 114 R HN 0.263 nan 8.270 nan 0.000 0.497 115 c N 0.981 119.371 118.600 -0.350 0.000 2.823 115 c HA 0.102 4.672 4.570 0.000 0.000 0.284 115 c C 1.071 174.899 174.090 -0.437 0.000 1.358 115 c CA -0.319 55.851 56.329 -0.265 0.000 1.697 115 c CB -0.321 42.095 42.510 -0.156 0.000 2.137 115 c HN 0.363 nan 8.230 nan 0.000 0.564 116 K N 0.654 120.422 120.400 -1.054 0.000 2.526 116 K HA -0.003 4.317 4.320 0.000 0.000 0.267 116 K C 0.937 177.263 176.600 -0.457 0.000 1.009 116 K CA 1.160 56.753 56.287 -1.158 0.000 1.120 116 K CB -0.275 31.409 32.500 -1.361 0.000 0.797 116 K HN 0.827 nan 8.250 nan 0.000 0.476 117 G N 2.752 111.404 108.800 -0.247 0.000 2.258 117 G HA2 -0.314 3.647 3.960 0.000 0.000 0.274 117 G HA3 -0.314 3.647 3.960 0.000 0.000 0.274 117 G C 0.117 174.989 174.900 -0.047 0.000 1.021 117 G CA 0.929 45.972 45.100 -0.096 0.000 0.798 117 G HN 0.912 nan 8.290 nan 0.000 0.507 118 T N -2.914 111.634 114.554 -0.010 0.000 2.952 118 T HA 0.534 4.884 4.350 0.000 0.000 0.286 118 T C -0.076 174.673 174.700 0.082 0.000 1.024 118 T CA -0.063 62.062 62.100 0.041 0.000 1.029 118 T CB 2.120 71.047 68.868 0.098 0.000 1.094 118 T HN 0.156 nan 8.240 nan 0.000 0.515 119 D N 1.176 121.613 120.400 0.062 0.000 2.346 119 D HA 0.127 4.767 4.640 0.000 0.000 0.267 119 D C 1.467 177.838 176.300 0.118 0.000 1.320 119 D CA -0.282 53.756 54.000 0.063 0.000 0.951 119 D CB 0.283 41.097 40.800 0.022 0.000 1.079 119 D HN 0.490 nan 8.370 nan 0.000 0.509 120 V N 1.766 121.799 119.914 0.199 0.000 2.871 120 V HA -0.144 3.976 4.120 0.000 0.000 0.256 120 V C 2.104 178.370 176.094 0.287 0.000 1.082 120 V CA 0.657 63.183 62.300 0.377 0.000 1.105 120 V CB -0.780 31.282 31.823 0.399 0.000 0.713 120 V HN 0.510 nan 8.190 nan 0.000 0.473 121 Q N 0.902 120.800 119.800 0.163 0.000 2.197 121 Q HA -0.331 4.009 4.340 0.000 0.000 0.211 121 Q C 2.451 178.494 176.000 0.073 0.000 0.993 121 Q CA 2.380 58.252 55.803 0.116 0.000 0.883 121 Q CB -0.537 28.242 28.738 0.069 0.000 0.916 121 Q HN 0.790 nan 8.270 nan 0.000 0.418 122 A N 0.932 123.740 122.820 -0.021 0.000 1.873 122 A HA -0.267 4.053 4.320 0.000 0.000 0.219 122 A C 1.575 179.056 177.584 -0.171 0.000 1.269 122 A CA 2.137 54.050 52.037 -0.207 0.000 0.671 122 A CB -1.709 17.003 19.000 -0.480 0.000 0.842 122 A HN 0.615 nan 8.150 nan 0.000 0.460 123 W N 0.100 121.459 121.300 0.098 0.000 2.276 123 W HA -0.201 4.459 4.660 0.000 0.000 0.307 123 W C 1.780 178.354 176.519 0.090 0.000 1.240 123 W CA 1.275 58.688 57.345 0.114 0.000 1.249 123 W CB -0.463 29.085 29.460 0.146 0.000 1.140 123 W HN 0.565 nan 8.180 nan 0.000 0.519 124 I N -1.288 119.424 120.570 0.237 0.000 3.805 124 I HA 0.418 4.589 4.170 0.000 0.000 0.337 124 I C -0.002 176.167 176.117 0.086 0.000 1.539 124 I CA -0.536 60.857 61.300 0.155 0.000 1.176 124 I CB -0.209 37.884 38.000 0.155 0.000 1.248 124 I HN -0.296 nan 8.210 nan 0.000 0.437 125 R N 0.971 121.502 120.500 0.052 0.000 2.346 125 R HA 0.676 5.017 4.340 0.000 0.000 0.311 125 R C 0.889 177.197 176.300 0.014 0.000 0.983 125 R CA 0.449 56.561 56.100 0.020 0.000 0.880 125 R CB 1.675 31.970 30.300 -0.008 0.000 1.100 125 R HN 0.447 nan 8.270 nan 0.000 0.453 126 G N 1.073 109.881 108.800 0.014 0.000 2.213 126 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 126 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 126 G C 0.187 175.097 174.900 0.016 0.000 0.991 126 G CA -0.142 44.964 45.100 0.011 0.000 0.629 126 G HN 0.637 nan 8.290 nan 0.000 0.517 127 c N 0.167 118.782 118.600 0.025 0.000 2.520 127 c HA 0.703 5.273 4.570 0.000 0.000 0.376 127 c C 1.267 175.368 174.090 0.019 0.000 1.268 127 c CA -0.160 56.183 56.329 0.024 0.000 2.414 127 c CB 1.040 43.572 42.510 0.036 0.000 2.521 127 c HN 0.486 nan 8.230 nan 0.000 0.618 128 R N 1.318 121.826 120.500 0.014 0.000 3.559 128 R HA 0.498 4.838 4.340 0.000 0.000 0.273 128 R C -0.691 175.613 176.300 0.008 0.000 1.423 128 R CA -0.021 56.085 56.100 0.009 0.000 1.581 128 R CB -0.304 29.999 30.300 0.005 0.000 1.338 128 R HN 0.570 nan 8.270 nan 0.000 0.667 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502