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 1t6v_1_L 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 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 1 K CB 0.000 32.385 32.500 -0.193 0.000 1.064 2 V N 5.218 125.130 119.914 -0.002 0.000 2.318 2 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 2 V C -0.237 175.888 176.094 0.052 0.000 1.030 2 V CA -0.514 61.842 62.300 0.094 0.000 0.844 2 V CB 0.108 31.985 31.823 0.091 0.000 1.015 2 V HN 0.568 nan 8.190 nan 0.000 0.460 3 F N 2.730 122.696 119.950 0.025 0.000 2.496 3 F HA 0.472 4.999 4.527 -0.000 0.000 0.344 3 F C 1.386 177.109 175.800 -0.129 0.000 1.155 3 F CA 0.715 58.670 58.000 -0.074 0.000 1.302 3 F CB 0.645 39.544 39.000 -0.168 0.000 1.159 3 F HN 0.535 nan 8.300 nan 0.000 0.595 4 G N 1.877 110.703 108.800 0.042 0.000 2.507 4 G HA2 0.206 4.166 3.960 -0.000 0.000 0.271 4 G HA3 0.206 4.166 3.960 -0.000 0.000 0.271 4 G C 0.775 175.507 174.900 -0.280 0.000 1.189 4 G CA -0.601 44.468 45.100 -0.052 0.000 0.859 4 G HN 0.793 nan 8.290 nan 0.000 0.542 5 R N 0.239 120.543 120.500 -0.326 0.000 2.080 5 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 5 R C 2.247 178.440 176.300 -0.178 0.000 1.137 5 R CA 2.156 58.013 56.100 -0.405 0.000 0.943 5 R CB -0.643 29.682 30.300 0.042 0.000 0.846 5 R HN 0.527 nan 8.270 nan 0.000 0.431 6 c N 0.671 119.236 118.600 -0.059 0.000 2.446 6 c HA 0.005 4.575 4.570 -0.000 0.000 0.279 6 c C 2.496 176.579 174.090 -0.011 0.000 1.366 6 c CA 0.532 56.851 56.329 -0.016 0.000 1.763 6 c CB -0.716 41.797 42.510 0.005 0.000 1.929 6 c HN 0.643 nan 8.230 nan 0.000 0.509 7 E N 0.595 120.795 120.200 0.001 0.000 2.077 7 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 7 E C 2.038 178.703 176.600 0.110 0.000 0.989 7 E CA 1.082 57.532 56.400 0.084 0.000 0.800 7 E CB -0.136 29.644 29.700 0.134 0.000 0.746 7 E HN 0.522 nan 8.360 nan 0.000 0.452 8 L N 0.636 121.836 121.223 -0.038 0.000 2.109 8 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 8 L C 2.219 178.961 176.870 -0.213 0.000 1.086 8 L CA 1.923 56.556 54.840 -0.344 0.000 0.760 8 L CB -0.561 41.123 42.059 -0.626 0.000 0.910 8 L HN 0.135 nan 8.230 nan 0.000 0.437 9 A N -0.304 122.448 122.820 -0.112 0.000 1.908 9 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 9 A C 2.466 180.039 177.584 -0.018 0.000 1.181 9 A CA 1.851 53.869 52.037 -0.033 0.000 0.627 9 A CB -1.177 17.837 19.000 0.025 0.000 0.818 9 A HN 0.560 nan 8.150 nan 0.000 0.445 10 A N -0.180 122.637 122.820 -0.005 0.000 1.877 10 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 10 A C 2.517 180.113 177.584 0.020 0.000 1.186 10 A CA 2.271 54.317 52.037 0.014 0.000 0.620 10 A CB -1.031 17.986 19.000 0.028 0.000 0.822 10 A HN 1.079 nan 8.150 nan 0.000 0.443 11 A N -0.806 122.024 122.820 0.017 0.000 1.898 11 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 11 A C 2.253 179.871 177.584 0.057 0.000 1.181 11 A CA 1.677 53.755 52.037 0.067 0.000 0.620 11 A CB -0.511 18.508 19.000 0.032 0.000 0.819 11 A HN 0.522 nan 8.150 nan 0.000 0.442 12 M N -0.757 118.791 119.600 -0.088 0.000 2.159 12 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 12 M C 2.263 178.522 176.300 -0.068 0.000 1.063 12 M CA 1.944 57.168 55.300 -0.126 0.000 1.110 12 M CB -0.272 32.225 32.600 -0.172 0.000 1.374 12 M HN 0.469 nan 8.290 nan 0.000 0.411 13 K N 1.110 121.494 120.400 -0.027 0.000 2.057 13 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 13 K C 2.081 178.668 176.600 -0.022 0.000 1.049 13 K CA 1.647 57.926 56.287 -0.014 0.000 0.931 13 K CB -0.070 32.434 32.500 0.007 0.000 0.714 13 K HN 0.378 nan 8.250 nan 0.000 0.440 14 R N -0.876 119.613 120.500 -0.017 0.000 2.115 14 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 14 R C 1.151 177.359 176.300 -0.154 0.000 1.111 14 R CA 1.745 57.800 56.100 -0.075 0.000 0.976 14 R CB -0.646 29.602 30.300 -0.086 0.000 0.870 14 R HN 0.314 nan 8.270 nan 0.000 0.445 15 H N 0.033 119.035 119.070 -0.113 0.000 2.543 15 H HA 0.208 4.764 4.556 -0.000 0.000 0.269 15 H C 0.772 175.985 175.328 -0.191 0.000 1.005 15 H CA 0.881 56.837 56.048 -0.153 0.000 1.146 15 H CB 0.560 30.204 29.762 -0.197 0.000 1.353 15 H HN 0.651 nan 8.280 nan 0.000 0.595 16 G N 0.282 109.039 108.800 -0.072 0.000 2.137 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.237 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.237 16 G C 0.906 175.740 174.900 -0.109 0.000 1.002 16 G CA 0.406 45.468 45.100 -0.063 0.000 0.702 16 G HN 0.453 nan 8.290 nan 0.000 0.515 17 L N -0.125 120.956 121.223 -0.236 0.000 2.418 17 L HA 0.173 4.513 4.340 -0.000 0.000 0.218 17 L C 1.263 178.066 176.870 -0.112 0.000 1.125 17 L CA 0.229 54.799 54.840 -0.451 0.000 0.835 17 L CB 0.041 41.524 42.059 -0.960 0.000 0.953 17 L HN 0.224 nan 8.230 nan 0.000 0.454 18 D N 1.279 121.694 120.400 0.025 0.000 2.363 18 D HA -0.042 4.598 4.640 -0.000 0.000 0.263 18 D C 0.412 176.818 176.300 0.176 0.000 1.258 18 D CA 0.464 54.549 54.000 0.141 0.000 0.907 18 D CB 0.141 41.000 40.800 0.098 0.000 1.107 18 D HN 0.064 nan 8.370 nan 0.000 0.495 19 N N 2.420 121.277 118.700 0.261 0.000 2.829 19 N HA -0.289 4.451 4.740 -0.000 0.000 0.250 19 N C -0.749 174.899 175.510 0.229 0.000 1.090 19 N CA 0.267 53.445 53.050 0.214 0.000 0.781 19 N CB -1.939 36.617 38.487 0.115 0.000 1.124 19 N HN 0.535 nan 8.380 nan 0.000 0.559 20 Y N 2.429 122.861 120.300 0.219 0.000 2.544 20 Y HA 0.076 4.626 4.550 -0.000 0.000 0.330 20 Y C 1.318 177.409 175.900 0.319 0.000 1.136 20 Y CA 0.391 58.598 58.100 0.179 0.000 1.417 20 Y CB 0.480 38.955 38.460 0.024 0.000 1.229 20 Y HN 0.031 nan 8.280 nan 0.000 0.532 21 R N 3.923 124.343 120.500 -0.133 0.000 3.627 21 R HA -0.223 4.117 4.340 -0.000 0.000 0.281 21 R C 0.989 177.291 176.300 0.003 0.000 1.140 21 R CA 1.015 57.123 56.100 0.013 0.000 0.761 21 R CB -2.227 28.210 30.300 0.229 0.000 1.181 21 R HN 1.395 nan 8.270 nan 0.000 0.472 22 G N -1.588 107.200 108.800 -0.019 0.000 2.179 22 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 22 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 22 G C -0.211 174.597 174.900 -0.154 0.000 0.977 22 G CA 0.467 45.493 45.100 -0.123 0.000 0.641 22 G HN 0.387 nan 8.290 nan 0.000 0.533 23 Y N 2.370 122.764 120.300 0.156 0.000 2.404 23 Y HA 0.525 5.075 4.550 -0.000 0.000 0.344 23 Y C 1.201 177.252 175.900 0.252 0.000 0.970 23 Y CA -0.273 57.906 58.100 0.131 0.000 1.180 23 Y CB 1.111 39.537 38.460 -0.056 0.000 1.138 23 Y HN 0.359 nan 8.280 nan 0.000 0.510 24 S N 2.580 118.455 115.700 0.291 0.000 2.579 24 S HA 0.019 4.489 4.470 -0.000 0.000 0.275 24 S C 1.148 175.950 174.600 0.338 0.000 1.345 24 S CA -0.791 57.568 58.200 0.266 0.000 1.031 24 S CB 0.882 64.194 63.200 0.186 0.000 0.892 24 S HN 0.774 nan 8.310 nan 0.000 0.529 25 L N 3.222 124.635 121.223 0.315 0.000 2.051 25 L HA 0.022 4.361 4.340 -0.000 0.000 0.214 25 L C 2.453 179.502 176.870 0.297 0.000 1.076 25 L CA 2.561 57.602 54.840 0.335 0.000 0.758 25 L CB -1.536 40.638 42.059 0.192 0.000 0.890 25 L HN 1.015 nan 8.230 nan 0.000 0.433 26 G N -0.728 108.222 108.800 0.250 0.000 2.503 26 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 26 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 26 G C 1.496 176.503 174.900 0.178 0.000 1.131 26 G CA 0.989 46.252 45.100 0.271 0.000 0.756 26 G HN 0.522 nan 8.290 nan 0.000 0.572 27 N N 0.376 119.152 118.700 0.127 0.000 2.061 27 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 27 N C 1.999 177.367 175.510 -0.237 0.000 1.030 27 N CA 1.574 54.619 53.050 -0.010 0.000 0.856 27 N CB -0.367 38.023 38.487 -0.162 0.000 1.023 27 N HN 0.625 nan 8.380 nan 0.000 0.424 28 W N 1.145 122.378 121.300 -0.112 0.000 2.381 28 W HA -0.047 4.613 4.660 -0.000 0.000 0.301 28 W C 2.428 178.811 176.519 -0.226 0.000 1.205 28 W CA 0.145 57.334 57.345 -0.259 0.000 1.285 28 W CB -0.797 28.516 29.460 -0.246 0.000 1.133 28 W HN -0.181 nan 8.180 nan 0.000 0.521 29 V N -0.425 119.529 119.914 0.067 0.000 2.358 29 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 29 V C 2.180 178.158 176.094 -0.193 0.000 1.047 29 V CA 1.727 64.045 62.300 0.030 0.000 1.035 29 V CB -1.237 30.679 31.823 0.155 0.000 0.658 29 V HN 0.436 nan 8.190 nan 0.000 0.452 30 c N 0.560 118.858 118.600 -0.503 0.000 2.429 30 c HA -0.112 4.457 4.570 -0.000 0.000 0.277 30 c C 3.103 176.936 174.090 -0.427 0.000 1.262 30 c CA 0.838 56.549 56.329 -1.029 0.000 1.733 30 c CB -1.241 40.643 42.510 -1.043 0.000 2.010 30 c HN 0.580 nan 8.230 nan 0.000 0.483 31 A N 0.506 123.208 122.820 -0.197 0.000 1.883 31 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 31 A C 2.499 179.976 177.584 -0.178 0.000 1.186 31 A CA 2.521 54.483 52.037 -0.126 0.000 0.624 31 A CB -1.247 17.557 19.000 -0.327 0.000 0.822 31 A HN 0.899 nan 8.150 nan 0.000 0.444 32 A N -0.357 122.345 122.820 -0.197 0.000 1.930 32 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 32 A C 2.042 179.455 177.584 -0.285 0.000 1.175 32 A CA 2.305 54.262 52.037 -0.133 0.000 0.627 32 A CB -0.395 18.605 19.000 -0.001 0.000 0.815 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 K N -0.323 119.726 120.400 -0.585 0.000 2.032 33 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 33 K C 1.263 177.312 176.600 -0.918 0.000 1.048 33 K CA 2.012 57.537 56.287 -1.269 0.000 0.927 33 K CB -0.679 30.865 32.500 -1.595 0.000 0.712 33 K HN 0.378 nan 8.250 nan 0.000 0.441 34 F N 1.034 120.783 119.950 -0.335 0.000 2.512 34 F HA 0.134 4.661 4.527 -0.000 0.000 0.296 34 F C 2.143 177.881 175.800 -0.104 0.000 1.110 34 F CA 0.559 58.447 58.000 -0.187 0.000 1.446 34 F CB -0.073 38.834 39.000 -0.155 0.000 1.092 34 F HN 0.061 nan 8.300 nan 0.000 0.554 35 E N -0.043 120.175 120.200 0.030 0.000 2.033 35 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 35 E C 2.038 178.645 176.600 0.012 0.000 0.979 35 E CA 1.767 58.200 56.400 0.055 0.000 0.802 35 E CB -0.409 29.343 29.700 0.086 0.000 0.763 35 E HN 0.390 nan 8.360 nan 0.000 0.449 36 S N -0.501 115.171 115.700 -0.046 0.000 2.666 36 S HA 0.091 4.561 4.470 -0.000 0.000 0.239 36 S C 0.573 175.134 174.600 -0.066 0.000 1.031 36 S CA 0.165 58.352 58.200 -0.022 0.000 1.015 36 S CB 0.250 63.464 63.200 0.023 0.000 0.981 36 S HN 0.091 nan 8.310 nan 0.000 0.547 37 N N 1.148 119.721 118.700 -0.212 0.000 2.708 37 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 37 N C -0.482 174.934 175.510 -0.157 0.000 1.097 37 N CA 0.919 53.773 53.050 -0.327 0.000 0.710 37 N CB -2.236 36.159 38.487 -0.153 0.000 1.032 37 N HN 0.535 nan 8.380 nan 0.000 0.551 38 F N -3.904 116.025 119.950 -0.035 0.000 2.795 38 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 38 F C 0.694 176.559 175.800 0.108 0.000 0.699 38 F CA 0.654 58.668 58.000 0.022 0.000 1.384 38 F CB -2.150 36.886 39.000 0.060 0.000 1.672 38 F HN 0.436 nan 8.300 nan 0.000 0.345 39 N N 0.981 119.805 118.700 0.207 0.000 2.457 39 N HA 0.300 5.040 4.740 -0.000 0.000 0.250 39 N C 1.154 176.755 175.510 0.152 0.000 0.982 39 N CA 0.591 53.739 53.050 0.163 0.000 0.941 39 N CB 1.152 39.696 38.487 0.096 0.000 1.120 39 N HN 0.208 nan 8.380 nan 0.000 0.505 40 T N 0.873 115.539 114.554 0.188 0.000 2.897 40 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 40 T C 0.913 175.683 174.700 0.117 0.000 1.084 40 T CA 1.309 63.504 62.100 0.157 0.000 1.123 40 T CB -0.108 68.870 68.868 0.183 0.000 0.865 40 T HN 0.613 nan 8.240 nan 0.000 0.496 41 Q N 0.588 120.448 119.800 0.100 0.000 2.282 41 Q HA 0.499 4.839 4.340 -0.000 0.000 0.206 41 Q C 0.798 176.846 176.000 0.080 0.000 0.878 41 Q CA -0.225 55.632 55.803 0.090 0.000 0.944 41 Q CB 0.349 29.129 28.738 0.070 0.000 1.100 41 Q HN 0.681 nan 8.270 nan 0.000 0.509 42 A N 1.403 124.266 122.820 0.071 0.000 2.546 42 A HA 0.175 4.495 4.320 -0.000 0.000 0.243 42 A C -0.031 177.563 177.584 0.018 0.000 1.063 42 A CA 0.702 52.764 52.037 0.041 0.000 0.757 42 A CB 0.230 19.253 19.000 0.039 0.000 0.991 42 A HN 0.079 nan 8.150 nan 0.000 0.503 43 T N 4.314 118.848 114.554 -0.034 0.000 3.186 43 T HA 0.337 4.687 4.350 -0.000 0.000 0.320 43 T C -0.935 173.674 174.700 -0.152 0.000 0.955 43 T CA -0.642 61.370 62.100 -0.147 0.000 1.030 43 T CB 0.398 69.214 68.868 -0.086 0.000 1.013 43 T HN 0.677 nan 8.240 nan 0.000 0.454 44 N N 2.775 121.360 118.700 -0.192 0.000 2.448 44 N HA 0.317 5.057 4.740 -0.000 0.000 0.279 44 N C -0.301 175.131 175.510 -0.130 0.000 1.025 44 N CA -0.694 52.287 53.050 -0.114 0.000 0.898 44 N CB 2.197 40.650 38.487 -0.056 0.000 1.303 44 N HN 0.370 nan 8.380 nan 0.000 0.495 45 R N 1.333 121.775 120.500 -0.097 0.000 2.570 45 R HA 0.142 4.482 4.340 -0.000 0.000 0.277 45 R C -0.097 176.181 176.300 -0.037 0.000 1.039 45 R CA 0.072 56.131 56.100 -0.068 0.000 1.065 45 R CB 0.336 30.610 30.300 -0.044 0.000 0.964 45 R HN 0.442 nan 8.270 nan 0.000 0.428 46 N N -0.545 118.140 118.700 -0.024 0.000 2.477 46 N HA 0.115 4.855 4.740 -0.000 0.000 0.284 46 N C 0.820 176.328 175.510 -0.003 0.000 1.182 46 N CA -0.431 52.617 53.050 -0.003 0.000 0.949 46 N CB 1.325 39.819 38.487 0.012 0.000 1.204 46 N HN 0.571 nan 8.380 nan 0.000 0.526 47 T N -3.197 111.359 114.554 0.004 0.000 3.035 47 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 47 T C 0.829 175.529 174.700 -0.001 0.000 1.109 47 T CA 0.784 62.885 62.100 0.001 0.000 1.119 47 T CB -0.232 68.639 68.868 0.005 0.000 0.900 47 T HN 0.586 nan 8.240 nan 0.000 0.503 48 D N 1.237 121.637 120.400 0.000 0.000 2.363 48 D HA 0.159 4.799 4.640 -0.000 0.000 0.226 48 D C 1.685 177.972 176.300 -0.021 0.000 1.020 48 D CA 0.687 54.682 54.000 -0.009 0.000 0.892 48 D CB -0.838 39.959 40.800 -0.004 0.000 0.900 48 D HN 0.613 nan 8.370 nan 0.000 0.531 49 G N 0.027 108.817 108.800 -0.016 0.000 2.175 49 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 49 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 49 G C 0.423 175.312 174.900 -0.018 0.000 0.982 49 G CA 0.490 45.579 45.100 -0.018 0.000 0.641 49 G HN 0.814 nan 8.290 nan 0.000 0.527 50 S N -0.712 114.975 115.700 -0.021 0.000 2.655 50 S HA 0.807 5.277 4.470 -0.000 0.000 0.265 50 S C 0.009 174.607 174.600 -0.002 0.000 1.240 50 S CA 0.540 58.736 58.200 -0.007 0.000 0.986 50 S CB 2.123 65.312 63.200 -0.019 0.000 0.985 50 S HN 0.694 nan 8.310 nan 0.000 0.562 51 T N 1.094 115.656 114.554 0.014 0.000 2.912 51 T HA 0.456 4.806 4.350 -0.000 0.000 0.299 51 T C -1.760 172.858 174.700 -0.137 0.000 1.052 51 T CA -0.711 61.306 62.100 -0.139 0.000 0.996 51 T CB 1.442 70.136 68.868 -0.289 0.000 1.070 51 T HN 0.611 nan 8.240 nan 0.000 0.465 52 D N 1.836 122.105 120.400 -0.218 0.000 2.232 52 D HA 0.361 5.001 4.640 -0.000 0.000 0.242 52 D C -0.910 175.236 176.300 -0.256 0.000 1.093 52 D CA 0.004 53.950 54.000 -0.089 0.000 0.845 52 D CB 1.022 41.824 40.800 0.002 0.000 1.124 52 D HN 0.425 nan 8.370 nan 0.000 0.467 53 Y N 0.610 120.967 120.300 0.096 0.000 2.364 53 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 53 Y C 1.222 177.170 175.900 0.080 0.000 0.975 53 Y CA -0.243 57.905 58.100 0.080 0.000 1.089 53 Y CB 2.065 40.571 38.460 0.076 0.000 1.192 53 Y HN 0.645 nan 8.280 nan 0.000 0.454 54 G N 1.879 110.806 108.800 0.211 0.000 2.632 54 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.224 54 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.224 54 G C 0.430 175.393 174.900 0.104 0.000 1.341 54 G CA -0.087 45.103 45.100 0.151 0.000 0.880 54 G HN 0.746 nan 8.290 nan 0.000 0.566 55 I N -0.106 120.506 120.570 0.069 0.000 2.423 55 I HA 0.052 4.222 4.170 -0.000 0.000 0.254 55 I C 1.977 178.095 176.117 0.002 0.000 1.151 55 I CA 1.869 63.187 61.300 0.030 0.000 1.421 55 I CB -0.115 37.867 38.000 -0.030 0.000 1.079 55 I HN 0.391 nan 8.210 nan 0.000 0.431 56 L N 0.176 121.418 121.223 0.032 0.000 3.014 56 L HA 0.249 4.589 4.340 -0.000 0.000 0.263 56 L C 0.039 177.082 176.870 0.288 0.000 1.207 56 L CA -0.178 54.701 54.840 0.065 0.000 1.017 56 L CB 0.163 42.191 42.059 -0.053 0.000 1.360 56 L HN 0.104 nan 8.230 nan 0.000 0.560 57 Q N 0.974 120.897 119.800 0.206 0.000 2.452 57 Q HA -0.171 4.169 4.340 -0.000 0.000 0.318 57 Q C -0.257 175.885 176.000 0.236 0.000 1.386 57 Q CA 0.974 56.898 55.803 0.201 0.000 0.872 57 Q CB -1.671 27.173 28.738 0.175 0.000 1.151 57 Q HN 0.499 nan 8.270 nan 0.000 0.417 58 I N 1.082 121.805 120.570 0.254 0.000 2.441 58 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 58 I C 1.208 177.526 176.117 0.335 0.000 1.049 58 I CA -0.097 61.345 61.300 0.237 0.000 1.381 58 I CB 0.719 38.828 38.000 0.183 0.000 1.409 58 I HN 0.119 nan 8.210 nan 0.000 0.523 59 N N 4.033 122.974 118.700 0.402 0.000 2.472 59 N HA 0.017 4.757 4.740 -0.000 0.000 0.277 59 N C 0.977 176.712 175.510 0.376 0.000 1.081 59 N CA -0.101 53.178 53.050 0.383 0.000 0.973 59 N CB 1.331 40.050 38.487 0.387 0.000 1.105 59 N HN 0.713 nan 8.380 nan 0.000 0.470 60 S N 3.420 119.287 115.700 0.278 0.000 2.555 60 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 60 S C 1.680 176.268 174.600 -0.020 0.000 0.978 60 S CA 0.342 58.651 58.200 0.182 0.000 0.934 60 S CB -0.002 63.354 63.200 0.260 0.000 0.766 60 S HN 0.706 nan 8.310 nan 0.000 0.533 61 R N -0.388 120.016 120.500 -0.160 0.000 2.115 61 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 61 R C 1.266 177.081 176.300 -0.809 0.000 1.100 61 R CA 1.433 57.198 56.100 -0.559 0.000 0.980 61 R CB -0.088 29.713 30.300 -0.832 0.000 0.875 61 R HN 0.623 nan 8.270 nan 0.000 0.445 62 W N -2.356 118.819 121.300 -0.209 0.000 2.952 62 W HA 0.202 4.862 4.660 0.000 0.000 0.251 62 W C 1.133 177.275 176.519 -0.628 0.000 1.144 62 W CA -0.606 56.391 57.345 -0.579 0.000 1.551 62 W CB -0.052 28.788 29.460 -1.033 0.000 0.978 62 W HN 0.009 nan 8.180 nan 0.000 0.648 63 W N -0.412 121.012 121.300 0.206 0.000 2.901 63 W HA 0.273 4.933 4.660 -0.000 0.000 0.281 63 W C 0.587 177.150 176.519 0.074 0.000 1.167 63 W CA -0.129 57.301 57.345 0.142 0.000 1.506 63 W CB 0.032 29.576 29.460 0.140 0.000 0.985 63 W HN -0.310 nan 8.180 nan 0.000 0.590 64 c N -0.742 117.986 118.600 0.214 0.000 3.241 64 c HA 0.660 5.230 4.570 -0.000 0.000 0.312 64 c C -0.746 173.354 174.090 0.016 0.000 1.350 64 c CA -1.269 55.116 56.329 0.094 0.000 1.415 64 c CB 1.087 43.627 42.510 0.050 0.000 1.770 64 c HN 0.124 nan 8.230 nan 0.000 0.466 65 N N 0.966 119.651 118.700 -0.026 0.000 2.425 65 N HA 0.448 5.188 4.740 -0.000 0.000 0.268 65 N C 0.115 175.578 175.510 -0.079 0.000 0.991 65 N CA -0.029 52.995 53.050 -0.044 0.000 0.931 65 N CB 1.113 39.580 38.487 -0.035 0.000 1.130 65 N HN 0.888 nan 8.380 nan 0.000 0.493 66 D N 2.312 122.677 120.400 -0.060 0.000 2.433 66 D HA 0.193 4.833 4.640 -0.000 0.000 0.211 66 D C 1.061 177.357 176.300 -0.006 0.000 1.114 66 D CA 0.438 54.406 54.000 -0.053 0.000 0.837 66 D CB -0.233 40.577 40.800 0.017 0.000 0.984 66 D HN 0.674 nan 8.370 nan 0.000 0.505 67 G N 1.111 109.903 108.800 -0.013 0.000 2.176 67 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.253 67 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.253 67 G C 1.134 176.031 174.900 -0.005 0.000 0.979 67 G CA 0.300 45.394 45.100 -0.012 0.000 0.641 67 G HN 0.460 nan 8.290 nan 0.000 0.530 68 R N -0.355 120.148 120.500 0.006 0.000 2.531 68 R HA 0.257 4.597 4.340 -0.000 0.000 0.316 68 R C -0.235 176.061 176.300 -0.006 0.000 0.955 68 R CA 0.437 56.542 56.100 0.007 0.000 1.120 68 R CB 0.920 31.238 30.300 0.030 0.000 1.361 68 R HN 0.248 nan 8.270 nan 0.000 0.534 69 T N 3.139 117.680 114.554 -0.021 0.000 2.842 69 T HA 0.329 4.679 4.350 -0.000 0.000 0.308 69 T C -2.547 172.104 174.700 -0.081 0.000 1.041 69 T CA -1.599 60.471 62.100 -0.050 0.000 0.964 69 T CB 1.933 70.770 68.868 -0.052 0.000 0.972 69 T HN -0.142 nan 8.240 nan 0.000 0.460 70 P HA 0.357 nan 4.420 nan 0.000 0.272 70 P C 1.122 178.333 177.300 -0.148 0.000 1.223 70 P CA 0.449 63.492 63.100 -0.094 0.000 0.784 70 P CB 0.412 32.069 31.700 -0.071 0.000 0.923 71 G N 0.830 109.538 108.800 -0.154 0.000 2.184 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 71 G C 0.472 175.188 174.900 -0.307 0.000 0.975 71 G CA 0.273 45.242 45.100 -0.218 0.000 0.642 71 G HN 0.827 nan 8.290 nan 0.000 0.536 72 S N -0.501 115.055 115.700 -0.241 0.000 2.546 72 S HA 0.439 4.909 4.470 -0.000 0.000 0.290 72 S C 1.455 175.938 174.600 -0.196 0.000 1.290 72 S CA 0.815 58.873 58.200 -0.238 0.000 1.069 72 S CB 0.674 63.791 63.200 -0.139 0.000 0.846 72 S HN 0.480 nan 8.310 nan 0.000 0.495 73 R N 2.696 123.072 120.500 -0.208 0.000 2.373 73 R HA 0.267 4.607 4.340 -0.000 0.000 0.221 73 R C 0.347 176.607 176.300 -0.067 0.000 0.893 73 R CA 0.150 56.178 56.100 -0.119 0.000 1.049 73 R CB -0.058 30.185 30.300 -0.094 0.000 1.119 73 R HN 0.796 nan 8.270 nan 0.000 0.535 74 N N 1.240 119.906 118.700 -0.057 0.000 2.699 74 N HA -0.202 4.538 4.740 -0.000 0.000 0.256 74 N C 0.051 175.587 175.510 0.044 0.000 0.993 74 N CA 0.305 53.359 53.050 0.007 0.000 0.759 74 N CB -0.928 37.560 38.487 0.002 0.000 0.906 74 N HN 0.314 nan 8.380 nan 0.000 0.541 75 L N -1.398 119.847 121.223 0.037 0.000 2.275 75 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 75 L C 1.985 179.007 176.870 0.253 0.000 1.119 75 L CA 0.973 55.864 54.840 0.084 0.000 0.790 75 L CB -0.132 41.837 42.059 -0.150 0.000 0.919 75 L HN 0.466 nan 8.230 nan 0.000 0.443 76 c N -0.165 118.629 118.600 0.323 0.000 2.626 76 c HA 0.125 4.695 4.570 -0.000 0.000 0.266 76 c C 0.986 175.156 174.090 0.134 0.000 1.317 76 c CA -0.570 55.906 56.329 0.244 0.000 1.716 76 c CB -1.342 41.315 42.510 0.245 0.000 1.819 76 c HN 0.598 nan 8.230 nan 0.000 0.578 77 N N 1.618 120.381 118.700 0.106 0.000 2.727 77 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 77 N C -0.620 174.917 175.510 0.045 0.000 1.040 77 N CA 1.450 54.536 53.050 0.061 0.000 0.712 77 N CB -1.296 37.224 38.487 0.055 0.000 0.912 77 N HN 0.750 nan 8.380 nan 0.000 0.545 78 I N -3.891 116.705 120.570 0.043 0.000 2.894 78 I HA 0.651 4.821 4.170 -0.000 0.000 0.302 78 I C -2.732 173.381 176.117 -0.007 0.000 1.188 78 I CA -2.302 59.009 61.300 0.018 0.000 1.014 78 I CB 2.820 40.834 38.000 0.023 0.000 1.242 78 I HN -0.280 nan 8.210 nan 0.000 0.430 79 P HA 0.164 nan 4.420 nan 0.000 0.275 79 P C 0.482 177.707 177.300 -0.125 0.000 1.227 79 P CA -0.177 62.882 63.100 -0.068 0.000 0.781 79 P CB 1.275 32.940 31.700 -0.058 0.000 0.906 80 c N 1.435 119.895 118.600 -0.235 0.000 2.419 80 c HA -0.124 4.446 4.570 -0.000 0.000 0.281 80 c C 2.928 176.771 174.090 -0.412 0.000 1.336 80 c CA 1.682 57.724 56.329 -0.479 0.000 1.770 80 c CB -1.910 39.971 42.510 -1.049 0.000 1.929 80 c HN 0.723 nan 8.230 nan 0.000 0.509 81 S N 1.982 117.535 115.700 -0.246 0.000 2.400 81 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 81 S C 1.932 176.495 174.600 -0.061 0.000 1.025 81 S CA 1.366 59.494 58.200 -0.120 0.000 0.993 81 S CB -0.517 62.645 63.200 -0.064 0.000 0.808 81 S HN 0.651 nan 8.310 nan 0.000 0.478 82 A N 1.623 124.407 122.820 -0.059 0.000 2.070 82 A HA 0.220 4.540 4.320 -0.000 0.000 0.220 82 A C 2.124 179.703 177.584 -0.008 0.000 1.159 82 A CA 1.026 53.048 52.037 -0.023 0.000 0.656 82 A CB -0.735 18.254 19.000 -0.019 0.000 0.800 82 A HN 0.589 nan 8.150 nan 0.000 0.453 83 L N -1.025 120.190 121.223 -0.013 0.000 2.552 83 L HA 0.085 4.425 4.340 -0.000 0.000 0.227 83 L C 1.189 178.105 176.870 0.076 0.000 1.146 83 L CA 0.275 55.137 54.840 0.036 0.000 0.858 83 L CB -0.123 41.979 42.059 0.071 0.000 0.969 83 L HN 0.329 nan 8.230 nan 0.000 0.451 84 L N -1.568 119.695 121.223 0.067 0.000 2.769 84 L HA 0.184 4.524 4.340 -0.000 0.000 0.240 84 L C 1.054 177.965 176.870 0.069 0.000 1.163 84 L CA -0.175 54.722 54.840 0.094 0.000 0.962 84 L CB 0.464 42.592 42.059 0.114 0.000 1.258 84 L HN 0.028 nan 8.230 nan 0.000 0.513 85 S N -0.793 114.938 115.700 0.052 0.000 2.593 85 S HA 0.106 4.576 4.470 -0.000 0.000 0.269 85 S C 1.429 176.070 174.600 0.068 0.000 1.334 85 S CA -0.317 57.910 58.200 0.046 0.000 1.015 85 S CB 1.330 64.549 63.200 0.031 0.000 0.912 85 S HN 0.238 nan 8.310 nan 0.000 0.541 86 S N 1.580 117.314 115.700 0.056 0.000 2.481 86 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 86 S C 0.398 175.065 174.600 0.111 0.000 0.996 86 S CA 0.382 58.620 58.200 0.062 0.000 0.942 86 S CB -0.262 62.934 63.200 -0.008 0.000 0.768 86 S HN 0.820 nan 8.310 nan 0.000 0.520 87 D N 1.849 122.297 120.400 0.080 0.000 2.325 87 D HA 0.107 4.747 4.640 -0.000 0.000 0.251 87 D C 1.007 177.323 176.300 0.027 0.000 1.196 87 D CA -0.466 53.580 54.000 0.076 0.000 0.866 87 D CB 0.412 41.245 40.800 0.054 0.000 1.101 87 D HN 0.342 nan 8.370 nan 0.000 0.476 88 I N 0.974 121.518 120.570 -0.044 0.000 3.564 88 I HA -0.033 4.137 4.170 -0.000 0.000 0.294 88 I C 1.160 177.084 176.117 -0.323 0.000 1.289 88 I CA -0.098 61.080 61.300 -0.203 0.000 1.325 88 I CB -0.237 37.560 38.000 -0.337 0.000 1.039 88 I HN 0.122 nan 8.210 nan 0.000 0.474 89 T N 2.101 116.511 114.554 -0.240 0.000 2.624 89 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 89 T C 2.121 176.764 174.700 -0.096 0.000 1.041 89 T CA 2.300 64.330 62.100 -0.118 0.000 1.159 89 T CB -0.415 68.518 68.868 0.108 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 1.020 123.803 122.820 -0.060 0.000 1.898 90 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 90 A C 2.649 180.196 177.584 -0.062 0.000 1.181 90 A CA 1.906 53.918 52.037 -0.041 0.000 0.620 90 A CB -0.855 18.135 19.000 -0.016 0.000 0.819 90 A HN 0.435 nan 8.150 nan 0.000 0.442 91 S N -0.499 115.150 115.700 -0.084 0.000 2.368 91 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 91 S C 1.906 176.411 174.600 -0.158 0.000 1.030 91 S CA 1.465 59.612 58.200 -0.089 0.000 0.999 91 S CB -0.398 62.750 63.200 -0.086 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.784 122.547 119.914 -0.250 0.000 2.358 92 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 92 V C 2.088 178.004 176.094 -0.297 0.000 1.047 92 V CA 1.513 63.606 62.300 -0.346 0.000 1.035 92 V CB -0.678 30.894 31.823 -0.420 0.000 0.658 92 V HN 0.428 nan 8.190 nan 0.000 0.452 93 N N -0.790 117.797 118.700 -0.189 0.000 2.270 93 N HA -0.144 4.596 4.740 -0.000 0.000 0.181 93 N C 1.825 177.271 175.510 -0.108 0.000 1.016 93 N CA 1.566 54.530 53.050 -0.143 0.000 0.870 93 N CB -0.731 37.714 38.487 -0.070 0.000 0.979 93 N HN 0.533 nan 8.380 nan 0.000 0.431 94 c N 1.034 119.586 118.600 -0.080 0.000 2.453 94 c HA 0.094 4.664 4.570 -0.000 0.000 0.277 94 c C 2.784 176.808 174.090 -0.109 0.000 1.262 94 c CA 1.115 57.409 56.329 -0.058 0.000 1.718 94 c CB -1.163 41.339 42.510 -0.013 0.000 2.031 94 c HN 0.470 nan 8.230 nan 0.000 0.480 95 A N 0.086 122.858 122.820 -0.080 0.000 1.933 95 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 95 A C 2.207 179.790 177.584 -0.002 0.000 1.175 95 A CA 1.814 53.892 52.037 0.068 0.000 0.628 95 A CB -0.575 18.409 19.000 -0.026 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.444 96 K N -0.490 119.771 120.400 -0.231 0.000 2.097 96 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 96 K C 2.189 178.811 176.600 0.038 0.000 1.049 96 K CA 1.566 57.680 56.287 -0.288 0.000 0.933 96 K CB -0.117 32.010 32.500 -0.621 0.000 0.717 96 K HN 0.516 nan 8.250 nan 0.000 0.442 97 K N 1.325 121.724 120.400 -0.002 0.000 2.025 97 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 97 K C 2.024 178.635 176.600 0.018 0.000 1.049 97 K CA 1.080 57.400 56.287 0.055 0.000 0.933 97 K CB -0.056 32.486 32.500 0.071 0.000 0.714 97 K HN 0.007 nan 8.250 nan 0.000 0.438 98 I N 0.461 120.919 120.570 -0.186 0.000 2.091 98 I HA -0.307 3.863 4.170 -0.000 0.000 0.239 98 I C 2.283 178.352 176.117 -0.080 0.000 1.061 98 I CA 1.264 62.331 61.300 -0.389 0.000 1.317 98 I CB -0.327 37.198 38.000 -0.791 0.000 1.031 98 I HN 0.072 nan 8.210 nan 0.000 0.401 99 V N -0.089 119.887 119.914 0.104 0.000 2.913 99 V HA -0.178 3.942 4.120 -0.000 0.000 0.260 99 V C 2.048 178.275 176.094 0.222 0.000 1.098 99 V CA 1.855 64.284 62.300 0.214 0.000 1.121 99 V CB -0.121 31.976 31.823 0.456 0.000 0.714 99 V HN 0.365 nan 8.190 nan 0.000 0.487 100 S N -0.280 115.545 115.700 0.208 0.000 2.650 100 S HA 0.094 4.564 4.470 -0.000 0.000 0.219 100 S C 0.269 174.936 174.600 0.113 0.000 0.960 100 S CA 0.278 58.580 58.200 0.171 0.000 0.925 100 S CB -0.155 63.153 63.200 0.181 0.000 0.775 100 S HN 0.770 nan 8.310 nan 0.000 0.525 101 D N -1.710 118.750 120.400 0.100 0.000 2.825 101 D HA 0.555 5.195 4.640 -0.000 0.000 0.327 101 D C 0.659 176.992 176.300 0.055 0.000 1.277 101 D CA 0.632 54.678 54.000 0.076 0.000 0.950 101 D CB 0.643 41.495 40.800 0.087 0.000 1.438 101 D HN 0.149 nan 8.370 nan 0.000 0.526 102 G N 0.883 109.704 108.800 0.035 0.000 2.596 102 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.295 102 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.295 102 G C 0.361 175.263 174.900 0.005 0.000 1.240 102 G CA 0.763 45.866 45.100 0.005 0.000 0.985 102 G HN 0.895 nan 8.290 nan 0.000 0.555 103 N N 2.253 120.942 118.700 -0.019 0.000 2.327 103 N HA 0.456 5.196 4.740 -0.000 0.000 0.231 103 N C 1.364 176.878 175.510 0.007 0.000 1.130 103 N CA 1.376 54.427 53.050 0.001 0.000 0.845 103 N CB -0.067 38.416 38.487 -0.008 0.000 1.073 103 N HN 2.289 nan 8.380 nan 0.000 0.496 104 G N 1.579 110.386 108.800 0.013 0.000 2.566 104 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.280 104 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.280 104 G C 0.675 175.459 174.900 -0.192 0.000 1.225 104 G CA 0.434 45.557 45.100 0.038 0.000 0.966 104 G HN 0.311 nan 8.290 nan 0.000 0.560 105 M N 1.687 120.940 119.600 -0.578 0.000 2.659 105 M HA 0.034 4.514 4.480 -0.000 0.000 0.243 105 M C 1.964 177.999 176.300 -0.440 0.000 1.111 105 M CA 0.498 55.251 55.300 -0.912 0.000 1.070 105 M CB -0.387 30.754 32.600 -2.432 0.000 1.525 105 M HN 0.474 nan 8.290 nan 0.000 0.517 106 N N 0.921 119.560 118.700 -0.101 0.000 2.520 106 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 106 N C 1.561 177.050 175.510 -0.033 0.000 1.068 106 N CA 0.892 54.034 53.050 0.154 0.000 0.911 106 N CB 0.038 38.620 38.487 0.158 0.000 0.961 106 N HN 0.350 nan 8.380 nan 0.000 0.446 107 A N 0.274 122.929 122.820 -0.275 0.000 2.125 107 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 107 A C 0.566 177.718 177.584 -0.719 0.000 1.156 107 A CA 0.558 52.243 52.037 -0.587 0.000 0.671 107 A CB -0.162 18.221 19.000 -1.028 0.000 0.794 107 A HN 0.297 nan 8.150 nan 0.000 0.459 108 W N -0.010 121.255 121.300 -0.059 0.000 2.282 108 W HA 0.409 5.069 4.660 -0.000 0.000 0.322 108 W C 0.453 177.030 176.519 0.097 0.000 1.011 108 W CA -0.899 56.447 57.345 0.002 0.000 1.392 108 W CB 0.989 30.419 29.460 -0.049 0.000 1.215 108 W HN -0.052 nan 8.180 nan 0.000 0.394 109 V N 3.371 123.391 119.914 0.177 0.000 2.490 109 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 109 V C 2.287 178.460 176.094 0.132 0.000 1.061 109 V CA 2.533 64.911 62.300 0.131 0.000 1.064 109 V CB -0.874 30.991 31.823 0.070 0.000 0.670 109 V HN 0.658 nan 8.190 nan 0.000 0.461 110 A N -0.933 121.985 122.820 0.164 0.000 1.972 110 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 110 A C 1.924 179.567 177.584 0.099 0.000 1.169 110 A CA 1.701 53.804 52.037 0.111 0.000 0.635 110 A CB -0.835 18.264 19.000 0.165 0.000 0.810 110 A HN 0.745 nan 8.150 nan 0.000 0.446 111 W N 1.073 122.385 121.300 0.020 0.000 2.335 111 W HA -0.225 4.435 4.660 -0.000 0.000 0.311 111 W C 2.325 178.814 176.519 -0.050 0.000 1.213 111 W CA 2.150 59.469 57.345 -0.044 0.000 1.274 111 W CB -0.155 29.266 29.460 -0.064 0.000 1.148 111 W HN 0.279 nan 8.180 nan 0.000 0.498 112 R N -0.331 120.190 120.500 0.035 0.000 2.091 112 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 112 R C 1.927 178.066 176.300 -0.268 0.000 1.136 112 R CA 1.757 57.738 56.100 -0.197 0.000 0.959 112 R CB -1.052 29.252 30.300 0.006 0.000 0.856 112 R HN 0.228 nan 8.270 nan 0.000 0.437 113 N N 0.075 118.666 118.700 -0.182 0.000 2.300 113 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 113 N C 1.197 176.535 175.510 -0.287 0.000 1.016 113 N CA 0.960 53.893 53.050 -0.194 0.000 0.876 113 N CB 0.397 38.800 38.487 -0.141 0.000 0.979 113 N HN 0.012 nan 8.380 nan 0.000 0.432 114 R N -1.619 118.657 120.500 -0.373 0.000 2.517 114 R HA 0.337 4.677 4.340 -0.000 0.000 0.265 114 R C 0.795 176.883 176.300 -0.352 0.000 0.921 114 R CA 0.156 55.961 56.100 -0.491 0.000 1.054 114 R CB -0.252 29.411 30.300 -1.061 0.000 1.340 114 R HN 0.278 nan 8.270 nan 0.000 0.551 115 c N 0.384 118.735 118.600 -0.416 0.000 2.374 115 c HA 0.280 4.850 4.570 -0.000 0.000 0.412 115 c C 1.154 174.906 174.090 -0.565 0.000 1.421 115 c CA -0.441 55.650 56.329 -0.397 0.000 2.484 115 c CB 0.312 42.585 42.510 -0.395 0.000 2.598 115 c HN 0.189 nan 8.230 nan 0.000 0.584 116 K N 1.444 121.177 120.400 -1.112 0.000 2.491 116 K HA 0.258 4.578 4.320 -0.000 0.000 0.279 116 K C 1.007 177.371 176.600 -0.393 0.000 1.026 116 K CA 1.316 57.038 56.287 -0.942 0.000 1.070 116 K CB -0.246 31.553 32.500 -1.169 0.000 0.887 116 K HN 0.757 nan 8.250 nan 0.000 0.481 117 G N 2.655 111.333 108.800 -0.203 0.000 2.147 117 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 117 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 117 G C 0.070 174.929 174.900 -0.068 0.000 1.005 117 G CA 0.634 45.671 45.100 -0.106 0.000 0.713 117 G HN 0.812 nan 8.290 nan 0.000 0.515 118 T N -3.100 111.428 114.554 -0.043 0.000 2.927 118 T HA 0.592 4.942 4.350 -0.000 0.000 0.286 118 T C -0.421 174.319 174.700 0.066 0.000 1.040 118 T CA 0.011 62.122 62.100 0.018 0.000 1.010 118 T CB 2.276 71.177 68.868 0.055 0.000 1.177 118 T HN 0.079 nan 8.240 nan 0.000 0.546 119 D N 1.325 121.773 120.400 0.080 0.000 2.470 119 D HA 0.159 4.799 4.640 -0.000 0.000 0.226 119 D C 1.564 177.963 176.300 0.165 0.000 1.196 119 D CA -0.495 53.559 54.000 0.091 0.000 0.979 119 D CB 0.079 40.908 40.800 0.048 0.000 1.059 119 D HN 0.539 nan 8.370 nan 0.000 0.515 120 V N 1.748 121.795 119.914 0.222 0.000 3.141 120 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 120 V C 1.945 178.249 176.094 0.351 0.000 1.126 120 V CA 1.321 63.851 62.300 0.383 0.000 1.141 120 V CB -0.805 31.206 31.823 0.312 0.000 0.743 120 V HN 0.504 nan 8.190 nan 0.000 0.492 121 Q N 0.925 120.843 119.800 0.197 0.000 2.226 121 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 121 Q C 2.233 178.287 176.000 0.090 0.000 0.975 121 Q CA 1.741 57.630 55.803 0.143 0.000 0.866 121 Q CB -0.453 28.339 28.738 0.090 0.000 0.915 121 Q HN 0.761 nan 8.270 nan 0.000 0.440 122 A N 0.025 122.852 122.820 0.013 0.000 1.997 122 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 122 A C 1.317 178.747 177.584 -0.256 0.000 1.172 122 A CA 1.530 53.457 52.037 -0.183 0.000 0.645 122 A CB -1.119 17.665 19.000 -0.360 0.000 0.813 122 A HN 0.705 nan 8.150 nan 0.000 0.454 123 W N -0.339 121.012 121.300 0.086 0.000 2.800 123 W HA 0.187 4.847 4.660 0.000 0.000 0.249 123 W C 1.619 178.181 176.519 0.072 0.000 1.294 123 W CA 0.661 58.064 57.345 0.097 0.000 1.402 123 W CB -0.099 29.436 29.460 0.126 0.000 1.126 123 W HN 0.519 nan 8.180 nan 0.000 0.652 124 I N -2.840 117.851 120.570 0.200 0.000 4.240 124 I HA 0.358 4.528 4.170 -0.000 0.000 0.331 124 I C 0.752 176.909 176.117 0.067 0.000 1.381 124 I CA -0.528 60.851 61.300 0.131 0.000 1.136 124 I CB -0.192 37.888 38.000 0.135 0.000 1.137 124 I HN -0.352 nan 8.210 nan 0.000 0.411 125 R N 2.082 122.601 120.500 0.032 0.000 2.543 125 R HA 0.354 4.694 4.340 -0.000 0.000 0.277 125 R C 1.164 177.463 176.300 -0.001 0.000 1.074 125 R CA 0.996 57.099 56.100 0.005 0.000 1.076 125 R CB 0.641 30.927 30.300 -0.024 0.000 0.993 125 R HN 0.537 nan 8.270 nan 0.000 0.459 126 G N 1.285 110.086 108.800 0.001 0.000 2.179 126 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 126 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 126 G C -0.014 174.891 174.900 0.008 0.000 0.977 126 G CA -0.006 45.094 45.100 -0.000 0.000 0.641 126 G HN 0.617 nan 8.290 nan 0.000 0.533 127 c N 1.336 119.945 118.600 0.016 0.000 2.341 127 c HA 0.675 5.245 4.570 -0.000 0.000 0.338 127 c C 0.892 174.993 174.090 0.018 0.000 1.257 127 c CA -1.039 55.302 56.329 0.019 0.000 1.883 127 c CB 0.932 43.460 42.510 0.029 0.000 2.334 127 c HN 0.463 nan 8.230 nan 0.000 0.524 128 R N 2.941 123.450 120.500 0.015 0.000 2.248 128 R HA 0.543 4.883 4.340 -0.000 0.000 0.337 128 R C -0.715 175.594 176.300 0.016 0.000 1.106 128 R CA 0.104 56.212 56.100 0.013 0.000 0.959 128 R CB 0.063 30.368 30.300 0.010 0.000 1.075 128 R HN 0.623 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502