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 1qpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKANV KAAWGKVGGQ AGAHGAEALE RMFLGFPTTK TYFPHFNLSH DATA SEQUENCE GSDQVKAHGQ KVADALTKAV GHLDDLPGAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHHPDDFNPS VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 1.769 123.003 121.223 0.020 0.000 3.052 2 L HA -0.133 4.480 4.340 0.455 0.000 0.652 2 L C 0.445 177.322 176.870 0.011 0.000 1.019 2 L CA 0.955 55.811 54.840 0.026 0.000 1.317 2 L CB -0.640 41.443 42.059 0.041 0.000 1.728 2 L HN 0.771 nan 8.230 nan 0.000 0.839 3 S N 1.235 116.939 115.700 0.006 0.000 2.745 3 S HA 0.781 5.524 4.470 0.455 0.000 0.292 3 S C 1.270 175.867 174.600 -0.005 0.000 1.127 3 S CA -0.227 57.973 58.200 -0.000 0.000 1.007 3 S CB 1.794 64.993 63.200 -0.001 0.000 1.165 3 S HN 0.691 nan 8.310 nan 0.000 0.544 4 A N 1.071 123.887 122.820 -0.008 0.000 1.884 4 A HA -0.044 4.549 4.320 0.455 0.000 0.219 4 A C 2.445 180.022 177.584 -0.013 0.000 1.197 4 A CA 2.674 54.703 52.037 -0.012 0.000 0.637 4 A CB -1.938 17.056 19.000 -0.010 0.000 0.827 4 A HN 1.456 nan 8.150 nan 0.000 0.450 5 A N -0.187 122.628 122.820 -0.009 0.000 1.892 5 A HA -0.266 4.327 4.320 0.455 0.000 0.218 5 A C 1.787 179.365 177.584 -0.009 0.000 1.188 5 A CA 2.089 54.121 52.037 -0.008 0.000 0.631 5 A CB -0.718 18.278 19.000 -0.006 0.000 0.822 5 A HN 0.557 nan 8.150 nan 0.000 0.447 6 D N -0.562 119.834 120.400 -0.006 0.000 2.183 6 D HA -0.074 4.839 4.640 0.455 0.000 0.203 6 D C 1.917 178.202 176.300 -0.025 0.000 0.969 6 D CA 1.086 55.084 54.000 -0.003 0.000 0.842 6 D CB -0.229 40.581 40.800 0.016 0.000 0.957 6 D HN 0.522 nan 8.370 nan 0.000 0.484 7 K N 1.023 121.404 120.400 -0.033 0.000 1.985 7 K HA -0.051 4.542 4.320 0.455 0.000 0.210 7 K C 2.239 178.802 176.600 -0.063 0.000 1.047 7 K CA 1.110 57.360 56.287 -0.061 0.000 0.932 7 K CB -0.168 32.305 32.500 -0.045 0.000 0.716 7 K HN -0.013 nan 8.250 nan 0.000 0.439 8 A N 2.216 125.014 122.820 -0.037 0.000 1.986 8 A HA -0.215 4.378 4.320 0.455 0.000 0.220 8 A C 1.772 179.347 177.584 -0.016 0.000 1.171 8 A CA 1.799 53.821 52.037 -0.025 0.000 0.640 8 A CB -0.448 18.542 19.000 -0.016 0.000 0.811 8 A HN 0.285 nan 8.150 nan 0.000 0.451 9 N N -0.237 118.455 118.700 -0.014 0.000 2.290 9 N HA -0.047 4.966 4.740 0.455 0.000 0.179 9 N C 1.739 177.254 175.510 0.009 0.000 1.016 9 N CA 1.377 54.430 53.050 0.005 0.000 0.871 9 N CB -0.414 38.078 38.487 0.008 0.000 0.987 9 N HN 0.282 nan 8.380 nan 0.000 0.431 10 V N 3.024 122.910 119.914 -0.047 0.000 2.255 10 V HA -0.236 4.157 4.120 0.455 0.000 0.247 10 V C 2.296 178.366 176.094 -0.040 0.000 1.051 10 V CA 1.519 63.750 62.300 -0.115 0.000 1.018 10 V CB -0.428 31.155 31.823 -0.400 0.000 0.641 10 V HN 0.293 nan 8.190 nan 0.000 0.445 11 K N 1.180 121.547 120.400 -0.056 0.000 2.032 11 K HA -0.146 4.447 4.320 0.455 0.000 0.209 11 K C 2.278 178.921 176.600 0.070 0.000 1.048 11 K CA 1.825 58.113 56.287 0.002 0.000 0.927 11 K CB -0.980 31.508 32.500 -0.020 0.000 0.712 11 K HN 0.482 nan 8.250 nan 0.000 0.441 12 A N 1.706 124.557 122.820 0.053 0.000 1.930 12 A HA 0.043 4.636 4.320 0.455 0.000 0.217 12 A C 2.498 180.142 177.584 0.100 0.000 1.175 12 A CA 1.755 53.828 52.037 0.060 0.000 0.627 12 A CB -0.542 18.480 19.000 0.036 0.000 0.815 12 A HN 0.344 nan 8.150 nan 0.000 0.443 13 A N -1.576 121.334 122.820 0.150 0.000 1.873 13 A HA -0.154 4.439 4.320 0.455 0.000 0.215 13 A C 2.136 179.873 177.584 0.255 0.000 1.186 13 A CA 1.186 53.353 52.037 0.217 0.000 0.616 13 A CB -0.841 18.331 19.000 0.286 0.000 0.823 13 A HN 0.799 nan 8.150 nan 0.000 0.442 14 W N 0.643 121.988 121.300 0.074 0.000 2.425 14 W HA -0.095 4.831 4.660 0.443 0.000 0.277 14 W C 2.133 178.688 176.519 0.059 0.000 1.231 14 W CA 1.023 58.414 57.345 0.077 0.000 1.248 14 W CB -0.190 29.282 29.460 0.020 0.000 1.117 14 W HN 0.443 nan 8.180 nan 0.000 0.568 15 G N 0.816 109.689 108.800 0.121 0.000 2.446 15 G HA2 -0.352 3.881 3.960 0.455 0.000 0.217 15 G HA3 -0.352 3.881 3.960 0.455 0.000 0.217 15 G C 1.384 176.262 174.900 -0.036 0.000 1.168 15 G CA 1.312 46.431 45.100 0.033 0.000 0.771 15 G HN 0.111 nan 8.290 nan 0.000 0.551 16 K N 0.036 120.422 120.400 -0.023 0.000 2.439 16 K HA 0.139 4.732 4.320 0.455 0.000 0.197 16 K C 2.316 178.872 176.600 -0.074 0.000 1.041 16 K CA 0.400 56.639 56.287 -0.081 0.000 0.970 16 K CB -0.128 32.323 32.500 -0.082 0.000 0.773 16 K HN 0.216 nan 8.250 nan 0.000 0.479 17 V N -0.363 119.514 119.914 -0.060 0.000 2.302 17 V HA 0.038 4.432 4.120 0.455 0.000 0.243 17 V C 1.595 177.551 176.094 -0.229 0.000 1.036 17 V CA 1.363 63.603 62.300 -0.100 0.000 1.020 17 V CB -1.116 30.337 31.823 -0.616 0.000 0.657 17 V HN 0.663 nan 8.190 nan 0.000 0.453 18 G N 0.165 108.798 108.800 -0.279 0.000 2.566 18 G HA2 -0.290 3.943 3.960 0.455 0.000 0.280 18 G HA3 -0.290 3.943 3.960 0.455 0.000 0.280 18 G C 1.016 175.787 174.900 -0.215 0.000 1.225 18 G CA 0.281 45.266 45.100 -0.192 0.000 0.966 18 G HN 0.977 nan 8.290 nan 0.000 0.560 19 G N -0.584 108.124 108.800 -0.153 0.000 2.501 19 G HA2 -0.001 4.232 3.960 0.455 0.000 0.220 19 G HA3 -0.001 4.232 3.960 0.455 0.000 0.220 19 G C 1.541 176.314 174.900 -0.211 0.000 1.114 19 G CA 1.542 46.556 45.100 -0.142 0.000 0.757 19 G HN 0.805 nan 8.290 nan 0.000 0.559 20 Q N 0.105 119.718 119.800 -0.311 0.000 2.515 20 Q HA 0.232 4.845 4.340 0.455 0.000 0.212 20 Q C 2.748 178.322 176.000 -0.710 0.000 0.970 20 Q CA 0.240 55.739 55.803 -0.505 0.000 0.941 20 Q CB -0.091 28.251 28.738 -0.661 0.000 0.998 20 Q HN 0.488 nan 8.270 nan 0.000 0.518 21 A N 1.210 123.734 122.820 -0.494 0.000 1.884 21 A HA -0.233 4.360 4.320 0.455 0.000 0.219 21 A C 2.258 179.757 177.584 -0.140 0.000 1.197 21 A CA 1.991 53.827 52.037 -0.335 0.000 0.637 21 A CB -1.335 17.570 19.000 -0.158 0.000 0.827 21 A HN 0.510 nan 8.150 nan 0.000 0.450 22 G N -1.313 107.426 108.800 -0.101 0.000 2.443 22 G HA2 0.102 4.335 3.960 0.455 0.000 0.219 22 G HA3 0.102 4.335 3.960 0.455 0.000 0.219 22 G C 1.639 176.511 174.900 -0.047 0.000 1.131 22 G CA 1.375 46.455 45.100 -0.034 0.000 0.775 22 G HN 0.843 nan 8.290 nan 0.000 0.547 23 A N 0.830 123.573 122.820 -0.128 0.000 1.855 23 A HA -0.051 4.542 4.320 0.455 0.000 0.215 23 A C 2.186 179.773 177.584 0.004 0.000 1.191 23 A CA 1.777 53.755 52.037 -0.097 0.000 0.613 23 A CB -0.794 18.100 19.000 -0.177 0.000 0.829 23 A HN 0.360 nan 8.150 nan 0.000 0.442 24 H N -0.239 118.740 119.070 -0.152 0.000 2.353 24 H HA -0.131 4.693 4.556 0.447 0.000 0.298 24 H C 2.333 177.641 175.328 -0.032 0.000 1.103 24 H CA 1.118 57.090 56.048 -0.127 0.000 1.293 24 H CB -1.092 28.575 29.762 -0.159 0.000 1.372 24 H HN 0.479 nan 8.280 nan 0.000 0.501 25 G N -0.282 108.606 108.800 0.146 0.000 2.422 25 G HA2 -0.091 4.142 3.960 0.455 0.000 0.218 25 G HA3 -0.091 4.142 3.960 0.455 0.000 0.218 25 G C 1.889 176.833 174.900 0.073 0.000 1.140 25 G CA 0.901 46.074 45.100 0.122 0.000 0.775 25 G HN 0.569 nan 8.290 nan 0.000 0.545 26 A N 0.434 123.287 122.820 0.056 0.000 1.975 26 A HA 0.179 4.772 4.320 0.455 0.000 0.215 26 A C 2.051 179.647 177.584 0.020 0.000 1.170 26 A CA 1.632 53.692 52.037 0.039 0.000 0.656 26 A CB -0.246 18.770 19.000 0.027 0.000 0.821 26 A HN 0.436 nan 8.150 nan 0.000 0.449 27 E N 0.298 120.516 120.200 0.030 0.000 2.047 27 E HA -0.119 4.504 4.350 0.455 0.000 0.191 27 E C 2.113 178.707 176.600 -0.010 0.000 0.987 27 E CA 1.081 57.500 56.400 0.032 0.000 0.799 27 E CB -0.268 29.470 29.700 0.063 0.000 0.752 27 E HN 0.493 nan 8.360 nan 0.000 0.449 28 A N 1.155 123.961 122.820 -0.022 0.000 1.908 28 A HA -0.189 4.404 4.320 0.455 0.000 0.218 28 A C 2.225 179.729 177.584 -0.133 0.000 1.181 28 A CA 1.495 53.496 52.037 -0.060 0.000 0.627 28 A CB -0.783 18.201 19.000 -0.028 0.000 0.818 28 A HN 0.336 nan 8.150 nan 0.000 0.445 29 L N -1.157 119.954 121.223 -0.188 0.000 2.083 29 L HA -0.192 4.421 4.340 0.455 0.000 0.209 29 L C 2.634 179.152 176.870 -0.587 0.000 1.083 29 L CA 1.792 56.345 54.840 -0.479 0.000 0.752 29 L CB -0.540 41.280 42.059 -0.399 0.000 0.899 29 L HN 0.550 nan 8.230 nan 0.000 0.433 30 E N 0.440 120.534 120.200 -0.177 0.000 2.051 30 E HA -0.213 4.410 4.350 0.455 0.000 0.192 30 E C 2.373 178.977 176.600 0.007 0.000 0.991 30 E CA 1.001 57.409 56.400 0.013 0.000 0.799 30 E CB 0.109 29.866 29.700 0.095 0.000 0.748 30 E HN 0.319 nan 8.360 nan 0.000 0.449 31 R N -0.056 120.429 120.500 -0.025 0.000 2.105 31 R HA -0.157 4.456 4.340 0.455 0.000 0.239 31 R C 2.460 178.785 176.300 0.042 0.000 1.135 31 R CA 1.640 57.739 56.100 -0.001 0.000 0.967 31 R CB -0.301 29.985 30.300 -0.022 0.000 0.861 31 R HN 0.347 nan 8.270 nan 0.000 0.442 32 M N -0.309 119.262 119.600 -0.048 0.000 2.200 32 M HA -0.109 4.644 4.480 0.455 0.000 0.265 32 M C 1.138 177.525 176.300 0.145 0.000 1.066 32 M CA 1.591 56.925 55.300 0.056 0.000 1.127 32 M CB 0.131 32.583 32.600 -0.246 0.000 1.379 32 M HN 0.031 nan 8.290 nan 0.000 0.420 33 F N 0.356 120.375 119.950 0.116 0.000 2.293 33 F HA -0.035 4.421 4.527 -0.119 0.000 0.297 33 F C 2.002 177.845 175.800 0.072 0.000 1.089 33 F CA 0.876 58.928 58.000 0.086 0.000 1.377 33 F CB -0.878 38.139 39.000 0.028 0.000 1.051 33 F HN 0.105 nan 8.300 nan 0.000 0.511 34 L N -1.017 120.332 121.223 0.210 0.000 2.049 34 L HA -0.015 4.598 4.340 0.455 0.000 0.203 34 L C 2.687 179.553 176.870 -0.006 0.000 1.074 34 L CA 1.489 56.385 54.840 0.094 0.000 0.749 34 L CB -1.469 40.624 42.059 0.055 0.000 0.907 34 L HN 0.185 nan 8.230 nan 0.000 0.439 35 G N -0.332 108.414 108.800 -0.090 0.000 2.443 35 G HA2 -0.157 4.076 3.960 0.455 0.000 0.219 35 G HA3 -0.157 4.076 3.960 0.455 0.000 0.219 35 G C 0.397 174.827 174.900 -0.783 0.000 1.131 35 G CA 0.239 45.057 45.100 -0.470 0.000 0.775 35 G HN 0.289 nan 8.290 nan 0.000 0.547 36 F N -0.350 119.651 119.950 0.084 0.000 2.710 36 F HA 0.363 5.154 4.527 0.439 0.000 0.345 36 F C -1.947 173.927 175.800 0.124 0.000 1.362 36 F CA -2.031 56.023 58.000 0.090 0.000 1.175 36 F CB 2.020 41.071 39.000 0.085 0.000 1.561 36 F HN -0.123 nan 8.300 nan 0.000 0.593 37 P HA -0.216 nan 4.420 nan 0.000 0.222 37 P C 1.572 178.983 177.300 0.185 0.000 1.139 37 P CA 1.785 64.994 63.100 0.182 0.000 0.790 37 P CB -0.127 31.633 31.700 0.100 0.000 0.757 38 T N -4.909 109.769 114.554 0.206 0.000 2.951 38 T HA -0.116 4.507 4.350 0.455 0.000 0.268 38 T C 1.730 176.566 174.700 0.227 0.000 1.073 38 T CA 1.612 63.814 62.100 0.169 0.000 1.134 38 T CB -1.551 67.413 68.868 0.159 0.000 0.884 38 T HN 0.234 nan 8.240 nan 0.000 0.479 39 T N 0.573 115.327 114.554 0.333 0.000 2.915 39 T HA 0.032 4.655 4.350 0.455 0.000 0.269 39 T C 1.846 176.899 174.700 0.588 0.000 1.071 39 T CA 0.662 63.050 62.100 0.479 0.000 1.132 39 T CB -0.476 68.624 68.868 0.386 0.000 0.878 39 T HN 0.388 nan 8.240 nan 0.000 0.479 40 K N 0.698 121.339 120.400 0.401 0.000 2.281 40 K HA -0.055 4.538 4.320 0.455 0.000 0.203 40 K C 2.369 179.027 176.600 0.097 0.000 1.046 40 K CA 1.395 57.780 56.287 0.163 0.000 0.938 40 K CB -0.447 32.064 32.500 0.019 0.000 0.737 40 K HN 0.346 nan 8.250 nan 0.000 0.458 41 T N 0.404 114.983 114.554 0.041 0.000 2.803 41 T HA -0.152 4.471 4.350 0.455 0.000 0.269 41 T C 1.262 175.790 174.700 -0.286 0.000 1.052 41 T CA 1.300 63.301 62.100 -0.165 0.000 1.136 41 T CB -0.220 68.479 68.868 -0.281 0.000 0.864 41 T HN 0.287 nan 8.240 nan 0.000 0.467 42 Y N -0.690 119.561 120.300 -0.082 0.000 2.457 42 Y HA 0.191 5.007 4.550 0.444 0.000 0.292 42 Y C 0.953 176.475 175.900 -0.631 0.000 1.125 42 Y CA 0.173 58.074 58.100 -0.332 0.000 1.254 42 Y CB -0.174 38.033 38.460 -0.422 0.000 1.012 42 Y HN 0.182 nan 8.280 nan 0.000 0.555 43 F N 1.308 121.203 119.950 -0.092 0.000 2.987 43 F HA 0.260 5.243 4.527 0.761 0.000 0.302 43 F C -1.503 174.165 175.800 -0.220 0.000 1.221 43 F CA -2.148 55.622 58.000 -0.383 0.000 1.307 43 F CB -0.043 38.525 39.000 -0.720 0.000 1.108 43 F HN -0.022 nan 8.300 nan 0.000 0.521 44 P HA -0.210 nan 4.420 nan 0.000 0.222 44 P C 1.242 178.646 177.300 0.172 0.000 1.147 44 P CA 1.614 64.767 63.100 0.089 0.000 0.790 44 P CB -0.156 31.574 31.700 0.050 0.000 0.780 45 H N -2.654 116.463 119.070 0.077 0.000 2.535 45 H HA 0.128 4.974 4.556 0.484 0.000 0.273 45 H C 0.495 176.013 175.328 0.317 0.000 0.983 45 H CA -0.292 55.855 56.048 0.165 0.000 1.238 45 H CB -1.021 28.843 29.762 0.170 0.000 1.412 45 H HN 0.011 nan 8.280 nan 0.000 0.562 46 F N 2.336 122.122 119.950 -0.274 0.000 2.371 46 F HA 0.224 4.921 4.527 0.283 0.000 0.329 46 F C 0.959 176.686 175.800 -0.122 0.000 1.107 46 F CA -1.794 56.092 58.000 -0.190 0.000 1.137 46 F CB 0.505 39.374 39.000 -0.218 0.000 1.214 46 F HN 0.078 nan 8.300 nan 0.000 0.536 47 N N 2.449 121.198 118.700 0.082 0.000 2.458 47 N HA 0.241 5.254 4.740 0.455 0.000 0.270 47 N C -0.815 174.702 175.510 0.012 0.000 1.102 47 N CA 0.021 53.081 53.050 0.017 0.000 0.967 47 N CB 0.334 38.810 38.487 -0.017 0.000 1.078 47 N HN 0.596 nan 8.380 nan 0.000 0.471 48 L N 1.878 123.087 121.223 -0.023 0.000 3.186 48 L HA 0.320 4.933 4.340 0.455 0.000 0.292 48 L C 0.033 176.913 176.870 0.016 0.000 1.303 48 L CA -0.351 54.459 54.840 -0.050 0.000 0.940 48 L CB 0.090 41.994 42.059 -0.258 0.000 1.358 48 L HN 0.356 nan 8.230 nan 0.000 0.581 49 S N -1.771 113.950 115.700 0.036 0.000 2.707 49 S HA 0.256 4.999 4.470 0.455 0.000 0.276 49 S C -0.194 174.472 174.600 0.110 0.000 1.179 49 S CA -0.472 57.768 58.200 0.067 0.000 0.992 49 S CB 0.801 64.028 63.200 0.045 0.000 1.030 49 S HN 0.338 nan 8.310 nan 0.000 0.554 50 H N 0.807 119.895 119.070 0.029 0.000 3.145 50 H HA 0.370 5.198 4.556 0.453 0.000 0.263 50 H C 1.091 176.435 175.328 0.026 0.000 1.057 50 H CA 0.857 56.925 56.048 0.033 0.000 1.477 50 H CB -0.840 28.936 29.762 0.024 0.000 1.529 50 H HN 0.871 nan 8.280 nan 0.000 0.508 51 G N 4.514 113.159 108.800 -0.259 0.000 2.351 51 G HA2 -0.258 3.975 3.960 0.455 0.000 0.297 51 G HA3 -0.258 3.975 3.960 0.455 0.000 0.297 51 G C 0.240 175.077 174.900 -0.104 0.000 1.054 51 G CA 0.376 45.336 45.100 -0.234 0.000 1.123 51 G HN 0.979 nan 8.290 nan 0.000 0.512 52 S N -0.742 114.929 115.700 -0.047 0.000 2.585 52 S HA 0.452 5.195 4.470 0.455 0.000 0.273 52 S C 1.380 175.941 174.600 -0.066 0.000 1.339 52 S CA 0.499 58.671 58.200 -0.047 0.000 1.028 52 S CB 1.595 64.774 63.200 -0.035 0.000 0.906 52 S HN 0.899 nan 8.310 nan 0.000 0.528 53 D N 1.686 122.041 120.400 -0.075 0.000 2.219 53 D HA -0.158 4.755 4.640 0.455 0.000 0.205 53 D C 1.570 177.801 176.300 -0.116 0.000 0.970 53 D CA 1.142 55.096 54.000 -0.077 0.000 0.851 53 D CB -0.357 40.404 40.800 -0.064 0.000 0.943 53 D HN 0.573 nan 8.370 nan 0.000 0.488 54 Q N 0.317 120.000 119.800 -0.195 0.000 2.061 54 Q HA -0.040 4.573 4.340 0.455 0.000 0.204 54 Q C 2.450 178.240 176.000 -0.351 0.000 0.984 54 Q CA 1.262 56.821 55.803 -0.407 0.000 0.846 54 Q CB -0.607 27.711 28.738 -0.700 0.000 0.902 54 Q HN 0.267 nan 8.270 nan 0.000 0.421 55 V N 1.203 121.039 119.914 -0.131 0.000 2.358 55 V HA -0.288 4.105 4.120 0.455 0.000 0.246 55 V C 2.195 178.336 176.094 0.079 0.000 1.047 55 V CA 2.109 64.461 62.300 0.087 0.000 1.035 55 V CB -0.625 31.280 31.823 0.136 0.000 0.658 55 V HN 0.486 nan 8.190 nan 0.000 0.452 56 K N 1.151 121.556 120.400 0.009 0.000 2.148 56 K HA -0.048 4.545 4.320 0.455 0.000 0.204 56 K C 2.006 178.619 176.600 0.023 0.000 1.050 56 K CA 1.631 57.923 56.287 0.009 0.000 0.942 56 K CB -0.356 32.129 32.500 -0.026 0.000 0.724 56 K HN 0.335 nan 8.250 nan 0.000 0.446 57 A N 0.641 123.467 122.820 0.010 0.000 1.872 57 A HA -0.135 4.458 4.320 0.455 0.000 0.214 57 A C 2.031 179.663 177.584 0.079 0.000 1.187 57 A CA 1.584 53.631 52.037 0.018 0.000 0.614 57 A CB -0.916 18.072 19.000 -0.019 0.000 0.826 57 A HN 0.606 nan 8.150 nan 0.000 0.442 58 H N -0.473 118.635 119.070 0.064 0.000 2.389 58 H HA 0.025 4.853 4.556 0.453 0.000 0.299 58 H C 2.151 177.573 175.328 0.156 0.000 1.081 58 H CA 1.570 57.737 56.048 0.198 0.000 1.345 58 H CB -0.328 29.697 29.762 0.439 0.000 1.393 58 H HN 0.387 nan 8.280 nan 0.000 0.520 59 G N -0.267 108.652 108.800 0.199 0.000 2.442 59 G HA2 -0.363 3.870 3.960 0.455 0.000 0.219 59 G HA3 -0.363 3.870 3.960 0.455 0.000 0.219 59 G C 1.682 176.625 174.900 0.072 0.000 1.141 59 G CA 1.038 46.212 45.100 0.123 0.000 0.763 59 G HN 0.412 nan 8.290 nan 0.000 0.554 60 Q N 0.478 120.306 119.800 0.048 0.000 2.046 60 Q HA -0.002 4.611 4.340 0.455 0.000 0.200 60 Q C 2.540 178.558 176.000 0.031 0.000 0.975 60 Q CA 1.268 57.092 55.803 0.035 0.000 0.836 60 Q CB -0.135 28.615 28.738 0.020 0.000 0.896 60 Q HN 0.251 nan 8.270 nan 0.000 0.428 61 K N -0.390 120.004 120.400 -0.010 0.000 2.103 61 K HA -0.111 4.482 4.320 0.455 0.000 0.207 61 K C 2.034 178.625 176.600 -0.014 0.000 1.048 61 K CA 1.368 57.633 56.287 -0.036 0.000 0.930 61 K CB -0.460 31.964 32.500 -0.126 0.000 0.716 61 K HN 0.176 nan 8.250 nan 0.000 0.444 62 V N 1.252 121.159 119.914 -0.012 0.000 2.379 62 V HA -0.171 4.222 4.120 0.455 0.000 0.245 62 V C 2.425 178.587 176.094 0.113 0.000 1.044 62 V CA 1.810 64.144 62.300 0.055 0.000 1.036 62 V CB -0.623 31.257 31.823 0.095 0.000 0.664 62 V HN 0.283 nan 8.190 nan 0.000 0.453 63 A N -0.699 122.213 122.820 0.153 0.000 2.015 63 A HA -0.210 4.383 4.320 0.455 0.000 0.219 63 A C 1.989 179.730 177.584 0.262 0.000 1.163 63 A CA 1.711 53.911 52.037 0.272 0.000 0.646 63 A CB -0.418 18.723 19.000 0.235 0.000 0.806 63 A HN 0.543 nan 8.150 nan 0.000 0.448 64 D N -0.169 120.325 120.400 0.157 0.000 2.194 64 D HA 0.053 4.966 4.640 0.455 0.000 0.204 64 D C 2.159 178.524 176.300 0.109 0.000 0.964 64 D CA 1.143 55.223 54.000 0.133 0.000 0.846 64 D CB -0.074 40.778 40.800 0.087 0.000 0.962 64 D HN 0.426 nan 8.370 nan 0.000 0.490 65 A N 0.662 123.532 122.820 0.084 0.000 2.015 65 A HA -0.059 4.534 4.320 0.455 0.000 0.219 65 A C 2.309 179.924 177.584 0.052 0.000 1.163 65 A CA 0.639 52.712 52.037 0.060 0.000 0.646 65 A CB -0.473 18.557 19.000 0.051 0.000 0.806 65 A HN 0.159 nan 8.150 nan 0.000 0.448 66 L N -1.189 120.065 121.223 0.053 0.000 2.072 66 L HA -0.100 4.513 4.340 0.455 0.000 0.205 66 L C 2.722 179.546 176.870 -0.076 0.000 1.079 66 L CA 1.544 56.367 54.840 -0.028 0.000 0.752 66 L CB -0.839 41.145 42.059 -0.125 0.000 0.906 66 L HN 0.271 nan 8.230 nan 0.000 0.436 67 T N -0.321 114.269 114.554 0.059 0.000 2.720 67 T HA -0.258 4.365 4.350 0.455 0.000 0.268 67 T C 1.913 176.670 174.700 0.095 0.000 1.037 67 T CA 1.594 63.766 62.100 0.121 0.000 1.144 67 T CB -0.111 68.932 68.868 0.292 0.000 0.864 67 T HN 0.234 nan 8.240 nan 0.000 0.444 68 K N 0.987 121.455 120.400 0.114 0.000 2.032 68 K HA -0.094 4.499 4.320 0.455 0.000 0.209 68 K C 2.487 179.209 176.600 0.205 0.000 1.048 68 K CA 1.354 57.737 56.287 0.161 0.000 0.927 68 K CB -0.358 32.191 32.500 0.082 0.000 0.712 68 K HN 0.276 nan 8.250 nan 0.000 0.441 69 A N 0.591 123.488 122.820 0.127 0.000 1.908 69 A HA -0.132 4.461 4.320 0.455 0.000 0.218 69 A C 2.210 179.849 177.584 0.092 0.000 1.181 69 A CA 1.823 53.958 52.037 0.164 0.000 0.627 69 A CB -0.694 18.452 19.000 0.244 0.000 0.818 69 A HN 0.200 nan 8.150 nan 0.000 0.445 70 V N -0.483 119.388 119.914 -0.072 0.000 2.759 70 V HA -0.105 4.288 4.120 0.455 0.000 0.256 70 V C 2.254 178.268 176.094 -0.134 0.000 1.080 70 V CA 1.674 63.810 62.300 -0.274 0.000 1.101 70 V CB -0.734 30.877 31.823 -0.354 0.000 0.698 70 V HN 0.642 nan 8.190 nan 0.000 0.477 71 G N -2.340 106.431 108.800 -0.048 0.000 3.337 71 G HA2 0.073 4.306 3.960 0.455 0.000 0.246 71 G HA3 0.073 4.306 3.960 0.455 0.000 0.246 71 G C 0.590 175.224 174.900 -0.442 0.000 1.131 71 G CA -0.079 44.922 45.100 -0.165 0.000 0.773 71 G HN 0.601 nan 8.290 nan 0.000 0.544 72 H N 0.042 119.096 119.070 -0.025 0.000 2.885 72 H HA 0.194 5.023 4.556 0.454 0.000 0.237 72 H C 1.450 176.773 175.328 -0.009 0.000 1.229 72 H CA -0.322 55.719 56.048 -0.011 0.000 0.947 72 H CB 0.356 30.117 29.762 -0.000 0.000 2.223 72 H HN 0.182 nan 8.280 nan 0.000 0.628 73 L N -0.092 121.144 121.223 0.022 0.000 2.127 73 L HA -0.173 4.440 4.340 0.455 0.000 0.211 73 L C 1.517 178.406 176.870 0.032 0.000 1.089 73 L CA 1.360 56.214 54.840 0.022 0.000 0.757 73 L CB -0.037 41.993 42.059 -0.048 0.000 0.899 73 L HN 0.089 nan 8.230 nan 0.000 0.434 74 D N -0.774 119.638 120.400 0.020 0.000 2.371 74 D HA -0.093 4.820 4.640 0.455 0.000 0.221 74 D C 0.251 176.571 176.300 0.033 0.000 0.986 74 D CA 1.006 55.017 54.000 0.020 0.000 0.899 74 D CB 0.010 40.814 40.800 0.007 0.000 0.902 74 D HN 0.229 nan 8.370 nan 0.000 0.530 75 D N -1.114 119.321 120.400 0.058 0.000 3.602 75 D HA 0.071 4.984 4.640 0.455 0.000 0.275 75 D C 0.976 177.305 176.300 0.049 0.000 1.348 75 D CA -0.083 53.947 54.000 0.049 0.000 0.768 75 D CB -0.193 40.638 40.800 0.051 0.000 1.373 75 D HN -0.116 nan 8.370 nan 0.000 0.683 76 L N 0.010 121.260 121.223 0.045 0.000 2.191 76 L HA 0.085 4.698 4.340 0.455 0.000 0.212 76 L C -0.693 176.162 176.870 -0.025 0.000 1.103 76 L CA 0.734 55.587 54.840 0.021 0.000 0.769 76 L CB -1.493 40.584 42.059 0.029 0.000 0.908 76 L HN 0.212 nan 8.230 nan 0.000 0.438 77 P HA -0.216 nan 4.420 nan 0.000 0.217 77 P C 1.737 179.007 177.300 -0.050 0.000 1.162 77 P CA 2.151 65.224 63.100 -0.045 0.000 0.901 77 P CB -0.206 31.473 31.700 -0.035 0.000 0.793 78 G N -0.384 108.390 108.800 -0.043 0.000 2.414 78 G HA2 -0.211 4.022 3.960 0.455 0.000 0.215 78 G HA3 -0.211 4.022 3.960 0.455 0.000 0.215 78 G C 1.697 176.543 174.900 -0.090 0.000 1.188 78 G CA 1.041 46.108 45.100 -0.055 0.000 0.783 78 G HN 0.343 nan 8.290 nan 0.000 0.537 79 A N -0.254 122.493 122.820 -0.121 0.000 1.986 79 A HA 0.065 4.658 4.320 0.455 0.000 0.220 79 A C 1.957 179.476 177.584 -0.110 0.000 1.171 79 A CA 1.407 53.332 52.037 -0.187 0.000 0.640 79 A CB -0.187 18.693 19.000 -0.199 0.000 0.811 79 A HN 0.346 nan 8.150 nan 0.000 0.451 80 L N -0.386 120.792 121.223 -0.075 0.000 2.959 80 L HA 0.133 4.746 4.340 0.455 0.000 0.259 80 L C 2.054 178.893 176.870 -0.051 0.000 1.185 80 L CA 1.057 55.863 54.840 -0.057 0.000 0.998 80 L CB 0.272 42.291 42.059 -0.068 0.000 1.337 80 L HN 0.406 nan 8.230 nan 0.000 0.555 81 S N -0.986 114.680 115.700 -0.057 0.000 2.419 81 S HA -0.116 4.627 4.470 0.455 0.000 0.233 81 S C 2.038 176.613 174.600 -0.041 0.000 1.016 81 S CA 0.925 59.091 58.200 -0.057 0.000 0.974 81 S CB -0.233 62.933 63.200 -0.058 0.000 0.786 81 S HN 0.320 nan 8.310 nan 0.000 0.492 82 A N 1.531 124.336 122.820 -0.025 0.000 1.970 82 A HA 0.338 4.931 4.320 0.455 0.000 0.216 82 A C 2.184 179.780 177.584 0.019 0.000 1.170 82 A CA 0.601 52.633 52.037 -0.008 0.000 0.645 82 A CB -0.570 18.427 19.000 -0.004 0.000 0.816 82 A HN 0.497 nan 8.150 nan 0.000 0.447 83 L N -0.506 120.742 121.223 0.042 0.000 2.109 83 L HA -0.123 4.490 4.340 0.455 0.000 0.207 83 L C 2.792 179.772 176.870 0.182 0.000 1.086 83 L CA 1.128 56.050 54.840 0.137 0.000 0.760 83 L CB -0.416 41.728 42.059 0.142 0.000 0.910 83 L HN 0.343 nan 8.230 nan 0.000 0.437 84 S N 0.151 115.876 115.700 0.042 0.000 2.369 84 S HA -0.324 4.419 4.470 0.455 0.000 0.225 84 S C 1.575 176.167 174.600 -0.013 0.000 1.043 84 S CA 2.107 60.294 58.200 -0.023 0.000 1.074 84 S CB -0.493 62.646 63.200 -0.101 0.000 0.962 84 S HN 0.530 nan 8.310 nan 0.000 0.433 85 D N 0.889 121.268 120.400 -0.035 0.000 2.133 85 D HA -0.148 4.765 4.640 0.455 0.000 0.192 85 D C 1.901 178.226 176.300 0.042 0.000 1.001 85 D CA 1.197 55.187 54.000 -0.018 0.000 0.844 85 D CB -0.300 40.495 40.800 -0.008 0.000 0.944 85 D HN 0.268 nan 8.370 nan 0.000 0.447 86 L N -0.824 120.409 121.223 0.017 0.000 2.017 86 L HA -0.189 4.424 4.340 0.455 0.000 0.208 86 L C 2.131 178.942 176.870 -0.097 0.000 1.073 86 L CA 1.760 56.561 54.840 -0.064 0.000 0.745 86 L CB -0.404 41.552 42.059 -0.173 0.000 0.894 86 L HN 0.306 nan 8.230 nan 0.000 0.432 87 H N -1.280 117.811 119.070 0.036 0.000 2.384 87 H HA 0.088 4.913 4.556 0.447 0.000 0.300 87 H C 2.011 177.352 175.328 0.022 0.000 1.057 87 H CA 1.045 57.132 56.048 0.065 0.000 1.370 87 H CB -0.138 29.745 29.762 0.202 0.000 1.417 87 H HN 0.367 nan 8.280 nan 0.000 0.527 88 A N 0.403 123.228 122.820 0.009 0.000 1.831 88 A HA -0.130 4.463 4.320 0.455 0.000 0.213 88 A C 1.948 179.451 177.584 -0.135 0.000 1.223 88 A CA 1.437 53.240 52.037 -0.390 0.000 0.604 88 A CB -0.739 17.786 19.000 -0.793 0.000 0.878 88 A HN 0.374 nan 8.150 nan 0.000 0.450 89 H N 0.185 119.154 119.070 -0.168 0.000 2.293 89 H HA -0.020 4.809 4.556 0.454 0.000 0.300 89 H C 1.978 177.301 175.328 -0.009 0.000 1.082 89 H CA 2.010 58.023 56.048 -0.059 0.000 1.308 89 H CB 0.145 29.875 29.762 -0.054 0.000 1.375 89 H HN 0.280 nan 8.280 nan 0.000 0.495 90 K N -0.109 120.341 120.400 0.082 0.000 2.099 90 K HA 0.095 4.688 4.320 0.455 0.000 0.203 90 K C 2.159 178.762 176.600 0.004 0.000 1.047 90 K CA 0.656 56.947 56.287 0.007 0.000 0.963 90 K CB -0.083 32.415 32.500 -0.003 0.000 0.759 90 K HN 0.278 nan 8.250 nan 0.000 0.451 91 L N 0.446 121.678 121.223 0.014 0.000 2.607 91 L HA 0.203 4.816 4.340 0.455 0.000 0.228 91 L C -0.064 176.880 176.870 0.123 0.000 1.123 91 L CA -0.303 54.555 54.840 0.030 0.000 0.890 91 L CB -0.128 41.917 42.059 -0.023 0.000 1.103 91 L HN 0.043 nan 8.230 nan 0.000 0.468 92 R N 0.758 121.352 120.500 0.156 0.000 3.092 92 R HA -0.166 4.447 4.340 0.455 0.000 0.245 92 R C -0.366 176.130 176.300 0.327 0.000 0.881 92 R CA 0.569 56.834 56.100 0.275 0.000 0.614 92 R CB -1.427 29.008 30.300 0.225 0.000 1.128 92 R HN 0.241 nan 8.270 nan 0.000 0.483 93 V N -0.424 119.633 119.914 0.238 0.000 2.567 93 V HA 0.348 4.741 4.120 0.455 0.000 0.289 93 V C 0.531 176.713 176.094 0.147 0.000 1.049 93 V CA -0.809 61.487 62.300 -0.007 0.000 0.969 93 V CB 1.694 33.191 31.823 -0.542 0.000 0.995 93 V HN 0.356 nan 8.190 nan 0.000 0.471 94 D N 6.915 127.373 120.400 0.097 0.000 2.458 94 D HA 0.163 5.076 4.640 0.455 0.000 0.243 94 D C -1.412 174.970 176.300 0.137 0.000 1.146 94 D CA -1.398 52.684 54.000 0.136 0.000 0.877 94 D CB 1.950 42.836 40.800 0.143 0.000 1.176 94 D HN 0.515 nan 8.370 nan 0.000 0.461 95 P HA -0.167 nan 4.420 nan 0.000 0.217 95 P C 1.646 179.084 177.300 0.230 0.000 1.148 95 P CA 0.613 63.932 63.100 0.364 0.000 0.828 95 P CB 0.247 32.083 31.700 0.227 0.000 0.783 96 V N 0.863 120.832 119.914 0.092 0.000 2.392 96 V HA -0.229 4.164 4.120 0.455 0.000 0.249 96 V C 2.280 178.352 176.094 -0.037 0.000 1.059 96 V CA 1.927 64.244 62.300 0.027 0.000 1.051 96 V CB -1.382 30.447 31.823 0.010 0.000 0.658 96 V HN 0.155 nan 8.190 nan 0.000 0.455 97 N N -0.304 118.330 118.700 -0.110 0.000 2.381 97 N HA -0.090 4.923 4.740 0.455 0.000 0.182 97 N C 1.613 176.946 175.510 -0.294 0.000 1.025 97 N CA 1.198 54.102 53.050 -0.245 0.000 0.888 97 N CB -0.318 37.963 38.487 -0.343 0.000 0.965 97 N HN 0.468 nan 8.380 nan 0.000 0.438 98 F N 2.284 122.173 119.950 -0.102 0.000 2.146 98 F HA -0.071 4.735 4.527 0.465 0.000 0.298 98 F C 2.254 177.991 175.800 -0.106 0.000 1.096 98 F CA 0.925 58.859 58.000 -0.109 0.000 1.275 98 F CB -0.152 38.784 39.000 -0.106 0.000 1.008 98 F HN 0.047 nan 8.300 nan 0.000 0.480 99 K N 0.651 121.100 120.400 0.081 0.000 2.155 99 K HA -0.070 4.523 4.320 0.455 0.000 0.203 99 K C 1.939 178.506 176.600 -0.055 0.000 1.052 99 K CA 1.240 57.535 56.287 0.013 0.000 0.948 99 K CB -0.956 31.542 32.500 -0.003 0.000 0.728 99 K HN 0.339 nan 8.250 nan 0.000 0.448 100 L N 0.711 121.822 121.223 -0.187 0.000 2.027 100 L HA -0.132 4.481 4.340 0.455 0.000 0.206 100 L C 2.585 179.328 176.870 -0.212 0.000 1.074 100 L CA 0.574 55.179 54.840 -0.392 0.000 0.745 100 L CB -0.654 40.979 42.059 -0.710 0.000 0.898 100 L HN 0.074 nan 8.230 nan 0.000 0.433 101 L N -0.159 120.975 121.223 -0.149 0.000 2.046 101 L HA -0.160 4.453 4.340 0.455 0.000 0.208 101 L C 2.633 179.486 176.870 -0.029 0.000 1.077 101 L CA 1.735 56.520 54.840 -0.090 0.000 0.747 101 L CB -0.614 41.395 42.059 -0.084 0.000 0.896 101 L HN 0.088 nan 8.230 nan 0.000 0.432 102 S N -1.092 114.612 115.700 0.007 0.000 2.365 102 S HA -0.298 4.445 4.470 0.455 0.000 0.225 102 S C 1.972 176.612 174.600 0.066 0.000 1.039 102 S CA 1.519 59.740 58.200 0.035 0.000 1.033 102 S CB -0.786 62.438 63.200 0.039 0.000 0.887 102 S HN 0.721 nan 8.310 nan 0.000 0.447 103 H N 0.133 119.207 119.070 0.006 0.000 2.321 103 H HA -0.112 4.718 4.556 0.457 0.000 0.300 103 H C 1.944 177.295 175.328 0.038 0.000 1.087 103 H CA 1.804 57.876 56.048 0.040 0.000 1.319 103 H CB -0.354 29.424 29.762 0.027 0.000 1.379 103 H HN 0.414 nan 8.280 nan 0.000 0.501 104 C N 1.062 120.262 119.300 -0.167 0.000 2.446 104 C HA -0.048 4.685 4.460 0.455 0.000 0.279 104 C C 2.878 177.776 174.990 -0.152 0.000 1.366 104 C CA -0.159 58.734 59.018 -0.208 0.000 1.763 104 C CB -0.965 26.733 27.740 -0.071 0.000 1.929 104 C HN 0.532 nan 8.230 nan 0.000 0.509 105 L N 0.461 121.638 121.223 -0.077 0.000 1.994 105 L HA -0.086 4.527 4.340 0.455 0.000 0.208 105 L C 2.387 179.207 176.870 -0.083 0.000 1.071 105 L CA 1.866 56.691 54.840 -0.026 0.000 0.745 105 L CB -1.472 40.624 42.059 0.061 0.000 0.892 105 L HN 0.187 nan 8.230 nan 0.000 0.431 106 L N -0.990 120.200 121.223 -0.055 0.000 2.043 106 L HA -0.237 4.376 4.340 0.455 0.000 0.212 106 L C 2.608 179.252 176.870 -0.376 0.000 1.075 106 L CA 1.346 56.109 54.840 -0.128 0.000 0.752 106 L CB -0.998 41.101 42.059 0.066 0.000 0.891 106 L HN 0.036 nan 8.230 nan 0.000 0.432 107 V N -1.273 118.440 119.914 -0.334 0.000 2.407 107 V HA -0.286 4.107 4.120 0.455 0.000 0.248 107 V C 2.373 178.258 176.094 -0.349 0.000 1.055 107 V CA 2.060 64.159 62.300 -0.335 0.000 1.049 107 V CB -0.813 30.830 31.823 -0.301 0.000 0.662 107 V HN 0.520 nan 8.190 nan 0.000 0.455 108 T N 0.329 114.704 114.554 -0.299 0.000 2.708 108 T HA -0.133 4.490 4.350 0.455 0.000 0.266 108 T C 1.863 176.322 174.700 -0.403 0.000 1.037 108 T CA 1.313 63.256 62.100 -0.263 0.000 1.146 108 T CB -0.285 68.466 68.868 -0.196 0.000 0.865 108 T HN 0.174 nan 8.240 nan 0.000 0.435 109 L N 1.188 122.100 121.223 -0.519 0.000 2.056 109 L HA 0.087 4.700 4.340 0.455 0.000 0.207 109 L C 2.806 179.274 176.870 -0.670 0.000 1.078 109 L CA 1.485 55.944 54.840 -0.635 0.000 0.749 109 L CB -1.337 40.456 42.059 -0.443 0.000 0.901 109 L HN 0.240 nan 8.230 nan 0.000 0.433 110 A N -0.681 121.572 122.820 -0.945 0.000 1.877 110 A HA -0.158 4.435 4.320 0.455 0.000 0.216 110 A C 2.482 179.837 177.584 -0.382 0.000 1.186 110 A CA 1.859 53.399 52.037 -0.829 0.000 0.620 110 A CB -0.976 17.531 19.000 -0.821 0.000 0.822 110 A HN 0.384 nan 8.150 nan 0.000 0.443 111 A N -1.646 120.940 122.820 -0.390 0.000 1.933 111 A HA -0.185 4.408 4.320 0.455 0.000 0.218 111 A C 2.045 179.389 177.584 -0.400 0.000 1.175 111 A CA 1.659 53.482 52.037 -0.355 0.000 0.628 111 A CB -0.738 18.008 19.000 -0.424 0.000 0.814 111 A HN 0.679 nan 8.150 nan 0.000 0.444 112 H N -2.290 116.632 119.070 -0.246 0.000 2.547 112 H HA 0.082 4.909 4.556 0.452 0.000 0.272 112 H C 0.083 175.427 175.328 0.028 0.000 0.971 112 H CA 0.852 56.806 56.048 -0.157 0.000 1.245 112 H CB 0.317 29.889 29.762 -0.316 0.000 1.440 112 H HN 0.522 nan 8.280 nan 0.000 0.540 113 H N 0.087 119.149 119.070 -0.013 0.000 2.591 113 H HA 0.158 4.990 4.556 0.459 0.000 0.241 113 H C -1.577 173.783 175.328 0.053 0.000 1.292 113 H CA -2.415 53.657 56.048 0.039 0.000 1.022 113 H CB 0.557 30.363 29.762 0.073 0.000 1.875 113 H HN 0.286 nan 8.280 nan 0.000 0.570 114 P HA -0.117 nan 4.420 nan 0.000 0.217 114 P C 0.406 177.783 177.300 0.128 0.000 1.150 114 P CA 1.136 64.295 63.100 0.099 0.000 0.832 114 P CB 0.511 32.233 31.700 0.036 0.000 0.787 115 D N -1.177 119.282 120.400 0.100 0.000 2.323 115 D HA -0.003 4.910 4.640 0.455 0.000 0.239 115 D C 0.884 177.236 176.300 0.087 0.000 1.129 115 D CA 0.487 54.534 54.000 0.079 0.000 0.865 115 D CB -0.274 40.555 40.800 0.049 0.000 0.913 115 D HN 0.153 nan 8.370 nan 0.000 0.517 116 D N -1.408 119.076 120.400 0.140 0.000 2.401 116 D HA 0.031 4.944 4.640 0.455 0.000 0.269 116 D C -0.410 176.022 176.300 0.221 0.000 1.117 116 D CA -0.282 53.804 54.000 0.142 0.000 0.829 116 D CB 0.324 41.186 40.800 0.103 0.000 1.350 116 D HN 0.005 nan 8.370 nan 0.000 0.529 117 F N 2.695 122.693 119.950 0.080 0.000 2.499 117 F HA 0.309 5.111 4.527 0.459 0.000 0.353 117 F C 0.094 175.932 175.800 0.063 0.000 1.196 117 F CA -0.804 57.235 58.000 0.065 0.000 1.244 117 F CB -0.542 38.471 39.000 0.022 0.000 1.577 117 F HN -0.103 nan 8.300 nan 0.000 0.614 118 N N 4.104 122.785 118.700 -0.032 0.000 2.478 118 N HA 0.471 5.484 4.740 0.455 0.000 0.275 118 N C -2.329 173.126 175.510 -0.091 0.000 1.221 118 N CA -2.118 50.915 53.050 -0.028 0.000 0.979 118 N CB 0.178 38.669 38.487 0.007 0.000 1.202 118 N HN 0.042 nan 8.380 nan 0.000 0.564 119 P HA -0.156 nan 4.420 nan 0.000 0.216 119 P C 0.863 178.130 177.300 -0.054 0.000 1.153 119 P CA 2.002 65.088 63.100 -0.023 0.000 0.858 119 P CB -0.021 31.672 31.700 -0.011 0.000 0.789 120 S N -1.432 114.240 115.700 -0.048 0.000 2.406 120 S HA -0.065 4.678 4.470 0.455 0.000 0.228 120 S C 2.001 176.569 174.600 -0.052 0.000 1.020 120 S CA 0.919 59.094 58.200 -0.042 0.000 0.965 120 S CB -1.470 61.715 63.200 -0.025 0.000 0.798 120 S HN -0.042 nan 8.310 nan 0.000 0.488 121 V N 2.059 121.918 119.914 -0.091 0.000 2.453 121 V HA -0.131 4.262 4.120 0.455 0.000 0.247 121 V C 2.643 178.621 176.094 -0.194 0.000 1.048 121 V CA 1.777 64.013 62.300 -0.107 0.000 1.049 121 V CB -0.871 30.892 31.823 -0.100 0.000 0.672 121 V HN 0.544 nan 8.190 nan 0.000 0.457 122 H N 1.431 120.178 119.070 -0.538 0.000 2.290 122 H HA -0.149 4.680 4.556 0.456 0.000 0.298 122 H C 2.215 177.437 175.328 -0.176 0.000 1.087 122 H CA 2.130 57.826 56.048 -0.587 0.000 1.291 122 H CB -0.334 29.122 29.762 -0.511 0.000 1.369 122 H HN 0.353 nan 8.280 nan 0.000 0.492 123 A N -0.388 122.426 122.820 -0.009 0.000 1.929 123 A HA -0.091 4.502 4.320 0.455 0.000 0.216 123 A C 2.772 180.380 177.584 0.040 0.000 1.176 123 A CA 1.488 53.513 52.037 -0.021 0.000 0.628 123 A CB -0.579 18.387 19.000 -0.056 0.000 0.816 123 A HN 0.487 nan 8.150 nan 0.000 0.444 124 S N 0.128 115.852 115.700 0.040 0.000 2.356 124 S HA -0.097 4.646 4.470 0.455 0.000 0.223 124 S C 1.826 176.512 174.600 0.143 0.000 1.032 124 S CA 1.466 59.706 58.200 0.067 0.000 1.005 124 S CB -0.465 62.757 63.200 0.038 0.000 0.867 124 S HN 0.518 nan 8.310 nan 0.000 0.449 125 L N 0.996 122.325 121.223 0.175 0.000 2.083 125 L HA -0.153 4.460 4.340 0.455 0.000 0.209 125 L C 2.345 179.370 176.870 0.258 0.000 1.083 125 L CA 1.440 56.452 54.840 0.288 0.000 0.752 125 L CB -0.563 41.694 42.059 0.330 0.000 0.899 125 L HN 0.298 nan 8.230 nan 0.000 0.433 126 D N 0.060 120.590 120.400 0.217 0.000 2.149 126 D HA -0.158 4.755 4.640 0.455 0.000 0.201 126 D C 2.138 178.498 176.300 0.100 0.000 0.972 126 D CA 1.099 55.202 54.000 0.171 0.000 0.835 126 D CB 0.236 41.142 40.800 0.178 0.000 0.966 126 D HN 0.146 nan 8.370 nan 0.000 0.476 127 K N -0.597 119.862 120.400 0.097 0.000 2.097 127 K HA -0.090 4.503 4.320 0.455 0.000 0.205 127 K C 1.934 178.590 176.600 0.095 0.000 1.050 127 K CA 0.572 56.902 56.287 0.071 0.000 0.938 127 K CB -0.263 32.277 32.500 0.067 0.000 0.718 127 K HN 0.157 nan 8.250 nan 0.000 0.442 128 F N 2.216 122.161 119.950 -0.008 0.000 2.046 128 F HA -0.208 4.592 4.527 0.456 0.000 0.297 128 F C 1.732 177.504 175.800 -0.047 0.000 1.123 128 F CA 1.317 59.295 58.000 -0.036 0.000 1.199 128 F CB -0.497 38.476 39.000 -0.045 0.000 0.972 128 F HN -0.154 nan 8.300 nan 0.000 0.474 129 L N 0.529 121.534 121.223 -0.363 0.000 2.083 129 L HA -0.100 4.513 4.340 0.455 0.000 0.209 129 L C 2.712 179.422 176.870 -0.266 0.000 1.083 129 L CA 1.837 56.426 54.840 -0.420 0.000 0.752 129 L CB -1.870 40.093 42.059 -0.161 0.000 0.899 129 L HN 0.288 nan 8.230 nan 0.000 0.433 130 A N -0.933 121.804 122.820 -0.138 0.000 1.898 130 A HA -0.189 4.404 4.320 0.455 0.000 0.216 130 A C 2.191 179.695 177.584 -0.133 0.000 1.181 130 A CA 1.688 53.665 52.037 -0.100 0.000 0.620 130 A CB -0.620 18.354 19.000 -0.043 0.000 0.819 130 A HN 0.545 nan 8.150 nan 0.000 0.442 131 N N -0.095 118.528 118.700 -0.128 0.000 2.142 131 N HA -0.117 4.896 4.740 0.455 0.000 0.186 131 N C 1.665 177.056 175.510 -0.198 0.000 1.023 131 N CA 1.424 54.404 53.050 -0.117 0.000 0.852 131 N CB -0.130 38.338 38.487 -0.032 0.000 0.998 131 N HN 0.277 nan 8.380 nan 0.000 0.424 132 V N 0.929 120.642 119.914 -0.335 0.000 2.343 132 V HA -0.188 4.205 4.120 0.455 0.000 0.247 132 V C 2.198 178.072 176.094 -0.366 0.000 1.051 132 V CA 1.500 63.580 62.300 -0.366 0.000 1.036 132 V CB -0.437 31.049 31.823 -0.562 0.000 0.654 132 V HN 0.262 nan 8.190 nan 0.000 0.451 133 S N -0.230 115.245 115.700 -0.375 0.000 2.368 133 S HA -0.204 4.539 4.470 0.455 0.000 0.225 133 S C 2.081 176.382 174.600 -0.497 0.000 1.030 133 S CA 1.905 59.792 58.200 -0.523 0.000 0.999 133 S CB -0.464 62.560 63.200 -0.293 0.000 0.844 133 S HN 0.693 nan 8.310 nan 0.000 0.459 134 T N 2.191 116.571 114.554 -0.290 0.000 2.684 134 T HA -0.084 4.539 4.350 0.455 0.000 0.267 134 T C 1.941 176.511 174.700 -0.217 0.000 1.036 134 T CA 1.353 63.330 62.100 -0.204 0.000 1.148 134 T CB -0.510 68.280 68.868 -0.129 0.000 0.863 134 T HN 0.184 nan 8.240 nan 0.000 0.436 135 V N 1.587 121.367 119.914 -0.223 0.000 2.295 135 V HA -0.068 4.325 4.120 0.455 0.000 0.246 135 V C 2.334 178.276 176.094 -0.253 0.000 1.049 135 V CA 1.438 63.622 62.300 -0.193 0.000 1.024 135 V CB -0.614 31.113 31.823 -0.161 0.000 0.648 135 V HN 0.474 nan 8.190 nan 0.000 0.447 136 L N -0.596 120.398 121.223 -0.382 0.000 2.622 136 L HA -0.029 4.584 4.340 0.455 0.000 0.233 136 L C 1.800 178.404 176.870 -0.444 0.000 1.156 136 L CA 0.997 55.582 54.840 -0.425 0.000 0.866 136 L CB -0.544 41.151 42.059 -0.607 0.000 0.980 136 L HN 0.293 nan 8.230 nan 0.000 0.448 137 T N -1.882 112.416 114.554 -0.426 0.000 3.132 137 T HA 0.093 4.716 4.350 0.455 0.000 0.274 137 T C 1.691 176.302 174.700 -0.147 0.000 1.011 137 T CA 0.067 62.015 62.100 -0.254 0.000 0.899 137 T CB 0.359 69.062 68.868 -0.274 0.000 1.089 137 T HN 0.171 nan 8.240 nan 0.000 0.543 138 S N 1.495 117.087 115.700 -0.179 0.000 2.357 138 S HA 0.044 4.787 4.470 0.455 0.000 0.221 138 S C 1.055 175.579 174.600 -0.126 0.000 1.031 138 S CA 0.878 59.012 58.200 -0.109 0.000 0.982 138 S CB -0.035 63.097 63.200 -0.113 0.000 0.853 138 S HN 0.204 nan 8.310 nan 0.000 0.458 139 K N 1.543 121.804 120.400 -0.231 0.000 2.278 139 K HA 0.248 4.841 4.320 0.455 0.000 0.237 139 K C -0.150 176.307 176.600 -0.239 0.000 1.229 139 K CA -0.032 56.107 56.287 -0.246 0.000 1.155 139 K CB -0.370 31.923 32.500 -0.344 0.000 1.590 139 K HN 0.288 nan 8.250 nan 0.000 0.290 140 Y N 1.044 121.370 120.300 0.043 0.000 2.231 140 Y HA 0.048 4.869 4.550 0.453 0.000 0.294 140 Y C 0.570 176.580 175.900 0.183 0.000 1.120 140 Y CA 0.496 58.664 58.100 0.114 0.000 1.141 140 Y CB 0.158 38.663 38.460 0.074 0.000 1.022 140 Y HN 0.324 nan 8.280 nan 0.000 0.523 141 R N 0.000 120.666 120.500 0.276 0.000 2.786 141 R HA 0.000 4.613 4.340 0.455 0.000 0.208 141 R CA 0.000 56.234 56.100 0.224 0.000 0.921 141 R CB 0.000 30.444 30.300 0.240 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535