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 3hcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSA LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.447 174.700 -0.421 0.000 1.109 1 T CA 0.000 61.909 62.100 -0.318 0.000 1.349 1 T CB 0.000 68.572 68.868 -0.493 0.000 0.612 2 V N 2.630 122.305 119.914 -0.399 0.000 2.368 2 V HA 0.684 4.802 4.120 -0.003 0.000 0.266 2 V C 0.642 176.390 176.094 -0.577 0.000 1.045 2 V CA -0.404 61.613 62.300 -0.471 0.000 0.899 2 V CB 0.682 32.261 31.823 -0.408 0.000 1.006 2 V HN 1.097 nan 8.190 nan 0.000 0.470 3 A N 5.303 127.780 122.820 -0.571 0.000 2.306 3 A HA 0.804 5.123 4.320 -0.003 0.000 0.314 3 A C -1.165 176.148 177.584 -0.452 0.000 1.164 3 A CA -0.406 51.399 52.037 -0.387 0.000 0.822 3 A CB 0.566 19.471 19.000 -0.159 0.000 1.130 3 A HN 0.703 nan 8.150 nan 0.000 0.496 4 Y N 1.123 121.406 120.300 -0.029 0.000 2.328 4 Y HA 0.563 5.111 4.550 -0.003 0.000 0.337 4 Y C -0.051 175.868 175.900 0.031 0.000 0.966 4 Y CA -0.279 57.813 58.100 -0.014 0.000 1.136 4 Y CB 1.613 40.050 38.460 -0.038 0.000 1.170 4 Y HN 0.470 nan 8.280 nan 0.000 0.470 5 I N 3.174 123.838 120.570 0.157 0.000 2.406 5 I HA 0.592 4.760 4.170 -0.003 0.000 0.290 5 I C -0.310 175.881 176.117 0.124 0.000 0.999 5 I CA -0.998 60.378 61.300 0.126 0.000 1.124 5 I CB 1.685 39.738 38.000 0.087 0.000 1.289 5 I HN 0.680 nan 8.210 nan 0.000 0.441 6 A N 7.817 130.703 122.820 0.110 0.000 2.328 6 A HA 0.733 5.051 4.320 -0.003 0.000 0.284 6 A C -0.457 177.192 177.584 0.109 0.000 1.160 6 A CA -0.202 51.900 52.037 0.107 0.000 0.818 6 A CB 0.180 19.224 19.000 0.072 0.000 1.087 6 A HN 0.671 nan 8.150 nan 0.000 0.504 7 I N 2.058 122.690 120.570 0.103 0.000 2.433 7 I HA 0.595 4.763 4.170 -0.003 0.000 0.292 7 I C 0.586 176.729 176.117 0.043 0.000 1.001 7 I CA -0.278 61.051 61.300 0.048 0.000 1.119 7 I CB 2.345 40.336 38.000 -0.014 0.000 1.289 7 I HN 0.716 nan 8.210 nan 0.000 0.438 8 G N 3.046 111.860 108.800 0.024 0.000 2.719 8 G HA2 0.579 4.537 3.960 -0.003 0.000 0.298 8 G HA3 0.579 4.537 3.960 -0.003 0.000 0.298 8 G C -1.596 173.024 174.900 -0.468 0.000 1.433 8 G CA -0.397 44.658 45.100 -0.074 0.000 1.034 8 G HN 0.495 nan 8.290 nan 0.000 0.517 9 S N 0.106 115.154 115.700 -1.086 0.000 2.546 9 S HA 0.716 5.184 4.470 -0.003 0.000 0.274 9 S C 0.237 174.303 174.600 -0.890 0.000 1.121 9 S CA 0.260 57.989 58.200 -0.785 0.000 0.887 9 S CB 1.799 64.719 63.200 -0.466 0.000 1.094 9 S HN 1.707 nan 8.310 nan 0.000 0.474 10 A N 3.083 125.681 122.820 -0.370 0.000 2.589 10 A HA 0.451 4.769 4.320 -0.003 0.000 0.283 10 A C -0.236 177.316 177.584 -0.054 0.000 1.187 10 A CA -0.217 51.757 52.037 -0.106 0.000 0.957 10 A CB -0.081 19.016 19.000 0.160 0.000 1.175 10 A HN 0.702 nan 8.150 nan 0.000 0.532 11 L N 1.450 122.610 121.223 -0.105 0.000 2.367 11 L HA 0.613 4.951 4.340 -0.003 0.000 0.275 11 L C 0.804 177.646 176.870 -0.046 0.000 1.129 11 L CA -0.207 54.594 54.840 -0.065 0.000 0.839 11 L CB 0.462 42.473 42.059 -0.081 0.000 1.133 11 L HN 0.409 nan 8.230 nan 0.000 0.453 12 A N 4.199 127.011 122.820 -0.013 0.000 2.589 12 A HA 0.121 4.439 4.320 -0.003 0.000 0.265 12 A C 0.975 178.561 177.584 0.003 0.000 0.973 12 A CA 1.113 53.155 52.037 0.008 0.000 0.902 12 A CB -0.926 18.077 19.000 0.006 0.000 0.846 12 A HN 1.289 nan 8.150 nan 0.000 0.489 13 S N 2.511 118.236 115.700 0.041 0.000 3.625 13 S HA -0.107 4.362 4.470 -0.003 0.000 0.426 13 S C -1.255 173.316 174.600 -0.048 0.000 0.884 13 S CA 0.487 58.712 58.200 0.042 0.000 1.322 13 S CB -1.086 62.129 63.200 0.026 0.000 0.905 13 S HN 0.871 nan 8.310 nan 0.000 0.586 14 P HA -0.062 nan 4.420 nan 0.000 0.226 14 P C 1.631 178.678 177.300 -0.422 0.000 1.153 14 P CA 0.184 63.098 63.100 -0.310 0.000 0.777 14 P CB 0.059 31.476 31.700 -0.472 0.000 0.794 15 L N 1.671 122.672 121.223 -0.370 0.000 2.017 15 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 15 L C 2.261 179.002 176.870 -0.216 0.000 1.073 15 L CA 2.499 57.119 54.840 -0.366 0.000 0.745 15 L CB -1.087 40.903 42.059 -0.114 0.000 0.894 15 L HN 0.103 nan 8.230 nan 0.000 0.432 16 E N -1.479 118.649 120.200 -0.121 0.000 2.216 16 E HA -0.210 4.139 4.350 -0.003 0.000 0.192 16 E C 1.735 178.271 176.600 -0.106 0.000 0.988 16 E CA 0.331 56.683 56.400 -0.080 0.000 0.834 16 E CB -0.132 29.547 29.700 -0.035 0.000 0.772 16 E HN 0.499 nan 8.360 nan 0.000 0.479 17 Q N 1.000 120.713 119.800 -0.145 0.000 2.050 17 Q HA -0.083 4.256 4.340 -0.003 0.000 0.202 17 Q C 2.547 178.437 176.000 -0.183 0.000 0.980 17 Q CA 1.406 57.120 55.803 -0.149 0.000 0.840 17 Q CB -0.484 28.154 28.738 -0.166 0.000 0.898 17 Q HN 0.271 nan 8.270 nan 0.000 0.424 18 V N 2.286 122.028 119.914 -0.286 0.000 2.343 18 V HA -0.227 3.891 4.120 -0.003 0.000 0.247 18 V C 1.971 177.938 176.094 -0.212 0.000 1.051 18 V CA 1.676 63.775 62.300 -0.335 0.000 1.036 18 V CB -0.597 30.847 31.823 -0.632 0.000 0.654 18 V HN 0.330 nan 8.190 nan 0.000 0.451 19 N N 0.481 119.086 118.700 -0.158 0.000 2.166 19 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 19 N C 1.869 177.362 175.510 -0.028 0.000 1.019 19 N CA 1.612 54.640 53.050 -0.036 0.000 0.856 19 N CB -0.399 38.092 38.487 0.007 0.000 0.993 19 N HN 0.501 nan 8.380 nan 0.000 0.426 20 A N 0.836 123.627 122.820 -0.049 0.000 1.930 20 A HA 0.062 4.381 4.320 -0.003 0.000 0.217 20 A C 2.356 179.923 177.584 -0.030 0.000 1.175 20 A CA 1.744 53.761 52.037 -0.033 0.000 0.627 20 A CB -0.719 18.259 19.000 -0.038 0.000 0.815 20 A HN 0.300 nan 8.150 nan 0.000 0.443 21 A N -0.120 122.670 122.820 -0.050 0.000 1.902 21 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 21 A C 2.160 179.735 177.584 -0.016 0.000 1.181 21 A CA 1.493 53.507 52.037 -0.038 0.000 0.623 21 A CB -0.616 18.345 19.000 -0.065 0.000 0.818 21 A HN 0.472 nan 8.150 nan 0.000 0.443 22 L N -0.559 120.657 121.223 -0.012 0.000 2.046 22 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 22 L C 2.651 179.531 176.870 0.017 0.000 1.077 22 L CA 1.961 56.812 54.840 0.018 0.000 0.747 22 L CB -0.442 41.649 42.059 0.054 0.000 0.896 22 L HN 0.493 nan 8.230 nan 0.000 0.432 23 K N 0.498 120.905 120.400 0.012 0.000 2.063 23 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 23 K C 2.123 178.728 176.600 0.008 0.000 1.048 23 K CA 1.444 57.738 56.287 0.011 0.000 0.928 23 K CB -0.084 32.420 32.500 0.007 0.000 0.713 23 K HN 0.271 nan 8.250 nan 0.000 0.442 24 A N 1.434 124.258 122.820 0.007 0.000 1.902 24 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 24 A C 2.146 179.737 177.584 0.012 0.000 1.181 24 A CA 1.286 53.331 52.037 0.013 0.000 0.623 24 A CB -0.608 18.402 19.000 0.016 0.000 0.818 24 A HN 0.330 nan 8.150 nan 0.000 0.443 25 L N -0.650 120.579 121.223 0.010 0.000 2.042 25 L HA -0.158 4.181 4.340 -0.003 0.000 0.210 25 L C 2.785 179.648 176.870 -0.011 0.000 1.076 25 L CA 1.168 56.010 54.840 0.004 0.000 0.749 25 L CB -0.760 41.304 42.059 0.009 0.000 0.893 25 L HN 0.499 nan 8.230 nan 0.000 0.432 26 G N -0.974 107.826 108.800 -0.001 0.000 2.443 26 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.219 26 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.219 26 G C 1.024 175.922 174.900 -0.003 0.000 1.131 26 G CA 0.619 45.721 45.100 0.004 0.000 0.775 26 G HN 0.295 nan 8.290 nan 0.000 0.547 27 D N 0.123 120.517 120.400 -0.009 0.000 2.340 27 D HA 0.114 4.752 4.640 -0.003 0.000 0.220 27 D C 1.126 177.396 176.300 -0.050 0.000 1.039 27 D CA -0.241 53.750 54.000 -0.015 0.000 0.866 27 D CB 0.204 41.004 40.800 -0.000 0.000 0.913 27 D HN 0.273 nan 8.370 nan 0.000 0.523 28 I N 2.513 123.029 120.570 -0.091 0.000 2.752 28 I HA -0.021 4.147 4.170 -0.003 0.000 0.289 28 I C -1.889 174.101 176.117 -0.211 0.000 1.197 28 I CA -1.338 59.818 61.300 -0.240 0.000 1.432 28 I CB 0.317 38.163 38.000 -0.257 0.000 1.359 28 I HN -0.265 nan 8.210 nan 0.000 0.571 29 P HA -0.014 nan 4.420 nan 0.000 0.268 29 P C -0.205 177.043 177.300 -0.086 0.000 1.208 29 P CA 0.026 63.055 63.100 -0.118 0.000 0.777 29 P CB 0.308 31.965 31.700 -0.072 0.000 0.875 30 E N -1.533 118.650 120.200 -0.027 0.000 2.722 30 E HA -0.166 4.183 4.350 -0.003 0.000 0.265 30 E C -0.616 175.988 176.600 0.006 0.000 1.081 30 E CA 0.718 57.118 56.400 0.000 0.000 0.781 30 E CB -1.709 27.997 29.700 0.009 0.000 1.372 30 E HN 0.410 nan 8.360 nan 0.000 0.423 31 S N -0.380 115.324 115.700 0.007 0.000 2.556 31 S HA 0.554 5.022 4.470 -0.003 0.000 0.271 31 S C -0.786 173.854 174.600 0.066 0.000 1.135 31 S CA -0.944 57.251 58.200 -0.009 0.000 0.858 31 S CB 2.038 65.196 63.200 -0.070 0.000 1.114 31 S HN 0.383 nan 8.310 nan 0.000 0.468 32 H N -0.330 118.703 119.070 -0.062 0.000 3.046 32 H HA 0.530 5.084 4.556 -0.003 0.000 0.363 32 H C -1.577 173.717 175.328 -0.058 0.000 1.203 32 H CA -0.898 55.118 56.048 -0.053 0.000 1.169 32 H CB 0.448 30.183 29.762 -0.045 0.000 1.851 32 H HN 0.517 nan 8.280 nan 0.000 0.546 33 I N 3.070 123.633 120.570 -0.011 0.000 2.471 33 I HA -0.064 4.104 4.170 -0.003 0.000 0.286 33 I C 1.417 177.515 176.117 -0.032 0.000 1.079 33 I CA -0.174 61.089 61.300 -0.061 0.000 1.398 33 I CB 0.976 38.974 38.000 -0.003 0.000 1.403 33 I HN 0.491 nan 8.210 nan 0.000 0.530 34 L N 4.178 125.333 121.223 -0.114 0.000 2.145 34 L HA 0.106 4.444 4.340 -0.003 0.000 0.201 34 L C 0.990 177.855 176.870 -0.008 0.000 1.075 34 L CA 1.015 55.823 54.840 -0.053 0.000 0.773 34 L CB -0.044 41.941 42.059 -0.122 0.000 0.936 34 L HN 0.655 nan 8.230 nan 0.000 0.451 35 T N -1.504 113.042 114.554 -0.013 0.000 2.830 35 T HA 0.514 4.862 4.350 -0.003 0.000 0.322 35 T C -1.696 173.026 174.700 0.037 0.000 1.501 35 T CA -0.438 61.671 62.100 0.016 0.000 1.036 35 T CB 1.656 70.538 68.868 0.023 0.000 1.379 35 T HN -0.254 nan 8.240 nan 0.000 0.493 36 V N 3.197 123.138 119.914 0.045 0.000 2.656 36 V HA 0.662 4.780 4.120 -0.003 0.000 0.307 36 V C 0.641 176.781 176.094 0.077 0.000 1.051 36 V CA -0.746 61.603 62.300 0.081 0.000 0.893 36 V CB 2.003 33.878 31.823 0.087 0.000 0.999 36 V HN 1.132 nan 8.190 nan 0.000 0.426 37 S N 3.135 118.923 115.700 0.147 0.000 2.626 37 S HA 0.359 4.827 4.470 -0.003 0.000 0.257 37 S C 0.453 175.101 174.600 0.081 0.000 1.288 37 S CA -0.429 57.875 58.200 0.174 0.000 0.980 37 S CB 0.665 64.057 63.200 0.319 0.000 0.975 37 S HN 0.676 nan 8.310 nan 0.000 0.577 38 S N 0.555 116.289 115.700 0.055 0.000 2.580 38 S HA 0.323 4.791 4.470 -0.003 0.000 0.266 38 S C -0.450 174.103 174.600 -0.078 0.000 1.354 38 S CA -0.143 57.934 58.200 -0.206 0.000 1.008 38 S CB -0.381 62.593 63.200 -0.376 0.000 0.898 38 S HN 0.465 nan 8.310 nan 0.000 0.555 39 F N 1.477 121.308 119.950 -0.199 0.000 2.404 39 F HA 0.457 4.983 4.527 -0.003 0.000 0.345 39 F C 0.119 175.812 175.800 -0.178 0.000 1.110 39 F CA -1.242 56.698 58.000 -0.099 0.000 1.130 39 F CB -0.134 38.812 39.000 -0.089 0.000 1.129 39 F HN 0.414 nan 8.300 nan 0.000 0.500 40 Y N 1.175 121.699 120.300 0.372 0.000 2.602 40 Y HA 0.627 5.175 4.550 -0.003 0.000 0.330 40 Y C 0.133 176.270 175.900 0.395 0.000 1.114 40 Y CA -1.201 57.096 58.100 0.327 0.000 1.182 40 Y CB 1.645 40.259 38.460 0.257 0.000 1.305 40 Y HN 0.422 nan 8.280 nan 0.000 0.502 41 R N 1.051 121.861 120.500 0.515 0.000 2.476 41 R HA 0.564 4.902 4.340 -0.003 0.000 0.305 41 R C -1.613 174.868 176.300 0.303 0.000 0.965 41 R CA -0.472 55.902 56.100 0.458 0.000 0.867 41 R CB 1.052 31.506 30.300 0.256 0.000 1.176 41 R HN 0.868 nan 8.270 nan 0.000 0.447 42 T N 1.957 116.681 114.554 0.284 0.000 2.863 42 T HA 0.559 4.907 4.350 -0.003 0.000 0.285 42 T C -2.745 172.024 174.700 0.114 0.000 1.009 42 T CA -2.401 59.791 62.100 0.153 0.000 0.989 42 T CB 2.050 70.951 68.868 0.055 0.000 1.004 42 T HN 0.321 nan 8.240 nan 0.000 0.455 43 P HA 0.322 nan 4.420 nan 0.000 0.275 43 P C -2.290 175.008 177.300 -0.004 0.000 1.228 43 P CA -1.285 61.836 63.100 0.034 0.000 0.786 43 P CB -0.367 31.345 31.700 0.020 0.000 0.927 44 P HA 0.025 nan 4.420 nan 0.000 0.269 44 P C -0.453 176.823 177.300 -0.040 0.000 1.215 44 P CA -0.021 63.068 63.100 -0.019 0.000 0.780 44 P CB 0.545 32.253 31.700 0.015 0.000 0.898 45 L N 1.866 123.051 121.223 -0.064 0.000 2.367 45 L HA 0.456 4.794 4.340 -0.003 0.000 0.275 45 L C 0.588 177.450 176.870 -0.012 0.000 1.129 45 L CA 1.385 56.199 54.840 -0.042 0.000 0.839 45 L CB -0.397 41.630 42.059 -0.054 0.000 1.133 45 L HN 0.851 nan 8.230 nan 0.000 0.453 46 G N 5.354 114.154 108.800 0.001 0.000 2.629 46 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.686 46 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.686 46 G C -2.515 172.391 174.900 0.010 0.000 1.232 46 G CA -0.307 44.799 45.100 0.010 0.000 0.803 46 G HN 0.490 nan 8.290 nan 0.000 0.638 47 P HA 0.045 nan 4.420 nan 0.000 0.222 47 P C 1.681 178.987 177.300 0.010 0.000 1.153 47 P CA 0.978 64.085 63.100 0.011 0.000 0.798 47 P CB 0.148 31.856 31.700 0.013 0.000 0.796 48 Q N -0.249 119.558 119.800 0.011 0.000 2.443 48 Q HA -0.108 4.230 4.340 -0.003 0.000 0.213 48 Q C 0.176 176.182 176.000 0.009 0.000 0.982 48 Q CA 0.957 56.766 55.803 0.011 0.000 0.894 48 Q CB -1.091 27.654 28.738 0.012 0.000 0.947 48 Q HN 0.189 nan 8.270 nan 0.000 0.480 49 D N 0.410 120.815 120.400 0.010 0.000 3.437 49 D HA -0.122 4.516 4.640 -0.003 0.000 0.243 49 D C -0.812 175.496 176.300 0.014 0.000 1.104 49 D CA 0.181 54.188 54.000 0.010 0.000 1.009 49 D CB -0.192 40.612 40.800 0.008 0.000 0.937 49 D HN 0.138 nan 8.370 nan 0.000 0.417 50 Q N 0.945 120.756 119.800 0.018 0.000 2.397 50 Q HA 0.510 4.848 4.340 -0.003 0.000 0.193 50 Q C -1.845 174.178 176.000 0.039 0.000 1.083 50 Q CA -1.161 54.656 55.803 0.025 0.000 1.108 50 Q CB -0.778 27.974 28.738 0.025 0.000 1.172 50 Q HN 0.268 nan 8.270 nan 0.000 0.617 51 P HA -0.006 nan 4.420 nan 0.000 0.270 51 P C -0.683 176.685 177.300 0.113 0.000 1.227 51 P CA 0.067 63.212 63.100 0.074 0.000 0.788 51 P CB 0.316 32.064 31.700 0.079 0.000 0.926 52 D N 0.149 120.633 120.400 0.139 0.000 2.382 52 D HA 0.093 4.731 4.640 -0.003 0.000 0.245 52 D C -0.522 175.984 176.300 0.342 0.000 1.120 52 D CA 0.267 54.392 54.000 0.208 0.000 0.890 52 D CB -0.023 40.861 40.800 0.139 0.000 1.201 52 D HN 0.243 nan 8.370 nan 0.000 0.433 53 Y N 1.769 122.168 120.300 0.165 0.000 2.308 53 Y HA 0.347 4.895 4.550 -0.003 0.000 0.329 53 Y C -0.358 175.636 175.900 0.156 0.000 1.111 53 Y CA -0.562 57.590 58.100 0.088 0.000 1.179 53 Y CB 0.842 39.281 38.460 -0.035 0.000 1.201 53 Y HN 0.276 nan 8.280 nan 0.000 0.483 54 L N 6.434 127.439 121.223 -0.363 0.000 2.272 54 L HA 0.465 4.804 4.340 -0.003 0.000 0.289 54 L C -1.429 175.277 176.870 -0.274 0.000 1.032 54 L CA -0.364 54.226 54.840 -0.417 0.000 0.810 54 L CB 0.476 41.868 42.059 -1.110 0.000 1.205 54 L HN 0.777 nan 8.230 nan 0.000 0.422 55 N N 3.963 122.715 118.700 0.086 0.000 2.321 55 N HA 0.864 5.602 4.740 -0.003 0.000 0.299 55 N C -1.122 174.560 175.510 0.286 0.000 1.048 55 N CA -0.438 52.754 53.050 0.236 0.000 0.836 55 N CB 2.179 40.905 38.487 0.398 0.000 1.269 55 N HN 0.700 nan 8.380 nan 0.000 0.486 56 A N 0.552 123.516 122.820 0.239 0.000 2.602 56 A HA 0.910 5.228 4.320 -0.003 0.000 0.290 56 A C -1.670 176.058 177.584 0.240 0.000 1.114 56 A CA -0.705 51.527 52.037 0.326 0.000 0.683 56 A CB 1.091 20.311 19.000 0.366 0.000 1.281 56 A HN 0.680 nan 8.150 nan 0.000 0.416 57 A N -0.224 122.744 122.820 0.248 0.000 2.386 57 A HA 0.768 5.086 4.320 -0.003 0.000 0.311 57 A C -1.202 176.495 177.584 0.188 0.000 1.068 57 A CA -0.525 51.629 52.037 0.194 0.000 0.743 57 A CB 1.510 20.616 19.000 0.176 0.000 1.258 57 A HN 1.561 nan 8.150 nan 0.000 0.429 58 V N 1.026 121.037 119.914 0.162 0.000 2.588 58 V HA 0.689 4.807 4.120 -0.003 0.000 0.304 58 V C 0.323 176.455 176.094 0.062 0.000 1.042 58 V CA -0.446 61.917 62.300 0.106 0.000 0.877 58 V CB 1.641 33.503 31.823 0.065 0.000 0.996 58 V HN 1.299 nan 8.190 nan 0.000 0.425 59 A N 4.893 127.706 122.820 -0.013 0.000 2.276 59 A HA 0.807 5.125 4.320 -0.003 0.000 0.300 59 A C -0.917 176.504 177.584 -0.273 0.000 1.235 59 A CA -0.267 51.602 52.037 -0.279 0.000 0.867 59 A CB 0.524 19.390 19.000 -0.223 0.000 1.137 59 A HN 0.832 nan 8.150 nan 0.000 0.527 60 L N 2.222 123.236 121.223 -0.349 0.000 2.343 60 L HA 0.555 4.893 4.340 -0.003 0.000 0.278 60 L C -0.172 176.467 176.870 -0.385 0.000 0.996 60 L CA -0.383 54.278 54.840 -0.298 0.000 0.831 60 L CB 1.715 43.665 42.059 -0.183 0.000 1.232 60 L HN 0.756 nan 8.230 nan 0.000 0.413 61 E N 3.025 122.929 120.200 -0.493 0.000 2.289 61 E HA 0.502 4.850 4.350 -0.003 0.000 0.278 61 E C -0.960 175.448 176.600 -0.320 0.000 1.032 61 E CA 0.184 56.306 56.400 -0.464 0.000 0.854 61 E CB 0.987 30.311 29.700 -0.627 0.000 1.046 61 E HN 0.595 nan 8.360 nan 0.000 0.409 62 T N 2.242 116.664 114.554 -0.219 0.000 2.923 62 T HA 0.332 4.680 4.350 -0.003 0.000 0.311 62 T C 0.019 174.690 174.700 -0.048 0.000 1.183 62 T CA -0.057 61.982 62.100 -0.102 0.000 1.020 62 T CB 0.819 69.655 68.868 -0.053 0.000 1.165 62 T HN 0.430 nan 8.240 nan 0.000 0.482 63 S N 3.511 119.218 115.700 0.012 0.000 2.557 63 S HA 0.374 4.842 4.470 -0.003 0.000 0.223 63 S C 0.662 175.317 174.600 0.091 0.000 0.969 63 S CA -0.477 57.750 58.200 0.044 0.000 0.927 63 S CB -0.436 62.784 63.200 0.033 0.000 0.806 63 S HN 0.610 nan 8.310 nan 0.000 0.489 64 L N 2.134 123.425 121.223 0.113 0.000 2.467 64 L HA 0.470 4.808 4.340 -0.003 0.000 0.270 64 L C 1.008 178.009 176.870 0.217 0.000 1.205 64 L CA -0.429 54.495 54.840 0.140 0.000 0.828 64 L CB 0.252 42.393 42.059 0.137 0.000 1.101 64 L HN 0.323 nan 8.230 nan 0.000 0.479 65 A N 3.391 126.280 122.820 0.115 0.000 2.366 65 A HA 0.315 4.633 4.320 -0.003 0.000 0.249 65 A C -1.666 175.821 177.584 -0.162 0.000 1.084 65 A CA -1.099 50.950 52.037 0.021 0.000 0.794 65 A CB -0.039 18.953 19.000 -0.015 0.000 1.034 65 A HN 0.604 nan 8.150 nan 0.000 0.491 66 P HA -0.166 nan 4.420 nan 0.000 0.215 66 P C 1.002 178.111 177.300 -0.319 0.000 1.153 66 P CA 1.552 64.116 63.100 -0.894 0.000 0.853 66 P CB 0.108 31.213 31.700 -0.991 0.000 0.788 67 E N -0.228 119.854 120.200 -0.197 0.000 2.204 67 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 67 E C 1.872 178.449 176.600 -0.038 0.000 0.989 67 E CA 0.857 57.200 56.400 -0.094 0.000 0.824 67 E CB -0.312 29.345 29.700 -0.072 0.000 0.756 67 E HN 0.494 nan 8.360 nan 0.000 0.477 68 E N 0.772 120.965 120.200 -0.012 0.000 2.072 68 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 68 E C 2.133 178.824 176.600 0.152 0.000 0.985 68 E CA 0.502 56.939 56.400 0.063 0.000 0.801 68 E CB -0.062 29.693 29.700 0.091 0.000 0.750 68 E HN 0.069 nan 8.360 nan 0.000 0.452 69 L N 1.231 122.528 121.223 0.123 0.000 2.046 69 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 69 L C 2.190 179.143 176.870 0.137 0.000 1.077 69 L CA 1.250 56.193 54.840 0.171 0.000 0.747 69 L CB -0.494 41.683 42.059 0.196 0.000 0.896 69 L HN 0.135 nan 8.230 nan 0.000 0.432 70 L N 0.251 121.511 121.223 0.062 0.000 2.013 70 L HA -0.261 4.077 4.340 -0.003 0.000 0.212 70 L C 2.265 179.156 176.870 0.034 0.000 1.073 70 L CA 1.875 56.742 54.840 0.044 0.000 0.753 70 L CB -1.266 40.797 42.059 0.006 0.000 0.890 70 L HN 0.394 nan 8.230 nan 0.000 0.432 71 N N -0.722 117.978 118.700 -0.001 0.000 2.094 71 N HA -0.229 4.509 4.740 -0.003 0.000 0.191 71 N C 1.889 177.333 175.510 -0.110 0.000 1.023 71 N CA 1.838 54.840 53.050 -0.080 0.000 0.857 71 N CB -0.597 37.799 38.487 -0.152 0.000 1.013 71 N HN 0.580 nan 8.380 nan 0.000 0.426 72 H N 0.102 119.185 119.070 0.020 0.000 2.357 72 H HA -0.023 4.532 4.556 -0.002 0.000 0.301 72 H C 2.121 177.464 175.328 0.025 0.000 1.082 72 H CA 1.881 57.942 56.048 0.022 0.000 1.342 72 H CB -0.375 29.402 29.762 0.026 0.000 1.389 72 H HN 0.438 nan 8.280 nan 0.000 0.511 73 T N -0.569 114.072 114.554 0.145 0.000 2.788 73 T HA -0.166 4.183 4.350 -0.003 0.000 0.268 73 T C 1.933 176.672 174.700 0.064 0.000 1.044 73 T CA 1.189 63.347 62.100 0.097 0.000 1.139 73 T CB -0.205 68.721 68.868 0.095 0.000 0.867 73 T HN 0.341 nan 8.240 nan 0.000 0.454 74 Q N 0.508 120.335 119.800 0.045 0.000 2.079 74 Q HA -0.048 4.290 4.340 -0.003 0.000 0.200 74 Q C 2.633 178.641 176.000 0.014 0.000 0.974 74 Q CA 1.318 57.137 55.803 0.025 0.000 0.840 74 Q CB -0.223 28.521 28.738 0.009 0.000 0.898 74 Q HN 0.590 nan 8.270 nan 0.000 0.430 75 R N 0.901 121.403 120.500 0.002 0.000 2.083 75 R HA -0.155 4.183 4.340 -0.003 0.000 0.237 75 R C 2.092 178.405 176.300 0.021 0.000 1.137 75 R CA 1.344 57.443 56.100 -0.002 0.000 0.951 75 R CB -0.237 30.048 30.300 -0.025 0.000 0.851 75 R HN 0.230 nan 8.270 nan 0.000 0.434 76 I N 0.851 121.446 120.570 0.042 0.000 2.226 76 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 76 I C 2.133 178.262 176.117 0.020 0.000 1.100 76 I CA 1.462 62.784 61.300 0.036 0.000 1.374 76 I CB -0.310 37.718 38.000 0.047 0.000 1.057 76 I HN 0.319 nan 8.210 nan 0.000 0.413 77 E N 0.783 120.997 120.200 0.023 0.000 2.085 77 E HA -0.223 4.126 4.350 -0.003 0.000 0.194 77 E C 2.325 178.930 176.600 0.008 0.000 0.994 77 E CA 1.205 57.615 56.400 0.016 0.000 0.801 77 E CB -0.107 29.609 29.700 0.028 0.000 0.743 77 E HN 0.486 nan 8.360 nan 0.000 0.453 78 L N 0.546 121.774 121.223 0.008 0.000 2.056 78 L HA -0.212 4.126 4.340 -0.003 0.000 0.207 78 L C 2.514 179.384 176.870 0.000 0.000 1.078 78 L CA 1.236 56.078 54.840 0.003 0.000 0.749 78 L CB -0.273 41.787 42.059 0.002 0.000 0.901 78 L HN 0.138 nan 8.230 nan 0.000 0.433 79 Q N -0.817 118.985 119.800 0.003 0.000 2.123 79 Q HA -0.146 4.192 4.340 -0.003 0.000 0.199 79 Q C 1.972 177.969 176.000 -0.005 0.000 0.966 79 Q CA 0.914 56.718 55.803 0.001 0.000 0.845 79 Q CB 0.125 28.867 28.738 0.007 0.000 0.907 79 Q HN 0.442 nan 8.270 nan 0.000 0.439 80 Q N -0.812 118.983 119.800 -0.007 0.000 2.384 80 Q HA 0.212 4.550 4.340 -0.003 0.000 0.207 80 Q C 0.596 176.581 176.000 -0.026 0.000 0.904 80 Q CA 0.563 56.355 55.803 -0.018 0.000 0.933 80 Q CB 1.340 30.065 28.738 -0.022 0.000 1.077 80 Q HN 0.238 nan 8.270 nan 0.000 0.522 81 G N 0.687 109.475 108.800 -0.020 0.000 2.949 81 G HA2 0.713 4.671 3.960 -0.003 0.000 0.285 81 G HA3 0.713 4.671 3.960 -0.003 0.000 0.285 81 G C -0.974 173.916 174.900 -0.018 0.000 1.395 81 G CA -0.791 44.295 45.100 -0.024 0.000 0.901 81 G HN 0.104 nan 8.290 nan 0.000 0.519 82 R N -2.016 118.472 120.500 -0.020 0.000 2.766 82 R HA 0.717 5.055 4.340 -0.003 0.000 0.270 82 R C -0.764 175.521 176.300 -0.025 0.000 1.035 82 R CA -0.782 55.306 56.100 -0.020 0.000 0.911 82 R CB 1.116 31.403 30.300 -0.023 0.000 1.243 82 R HN 0.958 nan 8.270 nan 0.000 0.460 83 V N -0.497 119.399 119.914 -0.030 0.000 2.785 83 V HA 0.521 4.640 4.120 -0.003 0.000 0.300 83 V C -0.018 176.034 176.094 -0.070 0.000 1.062 83 V CA -1.113 61.158 62.300 -0.049 0.000 1.029 83 V CB 1.047 32.843 31.823 -0.045 0.000 1.024 83 V HN 0.602 nan 8.190 nan 0.000 0.477 84 R N 2.674 123.108 120.500 -0.109 0.000 2.401 84 R HA 0.218 4.556 4.340 -0.003 0.000 0.299 84 R C 0.915 177.127 176.300 -0.148 0.000 1.064 84 R CA -0.060 55.963 56.100 -0.129 0.000 1.000 84 R CB 0.430 30.626 30.300 -0.173 0.000 0.973 84 R HN 0.861 nan 8.270 nan 0.000 0.438 85 K N 2.070 122.408 120.400 -0.103 0.000 2.217 85 K HA -0.049 4.269 4.320 -0.003 0.000 0.202 85 K C 1.263 177.804 176.600 -0.100 0.000 1.051 85 K CA 1.374 57.612 56.287 -0.081 0.000 0.952 85 K CB 0.239 32.711 32.500 -0.047 0.000 0.736 85 K HN 0.609 nan 8.250 nan 0.000 0.453 86 A N 0.443 123.185 122.820 -0.130 0.000 2.251 86 A HA 0.054 4.372 4.320 -0.003 0.000 0.209 86 A C 0.113 177.508 177.584 -0.316 0.000 1.187 86 A CA 0.349 52.307 52.037 -0.131 0.000 0.823 86 A CB 0.248 19.199 19.000 -0.082 0.000 0.846 86 A HN 0.247 nan 8.150 nan 0.000 0.486 87 E N -0.694 119.202 120.200 -0.507 0.000 3.711 87 E HA 0.155 4.503 4.350 -0.003 0.000 0.267 87 E C 0.168 176.244 176.600 -0.873 0.000 1.198 87 E CA -0.239 55.466 56.400 -1.159 0.000 1.150 87 E CB 0.522 29.634 29.700 -0.981 0.000 1.297 87 E HN 0.387 nan 8.360 nan 0.000 0.399 88 R N 0.175 120.395 120.500 -0.467 0.000 2.170 88 R HA -0.174 4.164 4.340 -0.003 0.000 0.242 88 R C 1.745 178.003 176.300 -0.070 0.000 1.145 88 R CA 2.283 58.292 56.100 -0.152 0.000 0.984 88 R CB -0.114 30.202 30.300 0.027 0.000 0.869 88 R HN 0.455 nan 8.270 nan 0.000 0.455 89 W N 0.079 121.388 121.300 0.014 0.000 2.770 89 W HA 0.279 4.937 4.660 -0.003 0.000 0.256 89 W C 0.792 177.324 176.519 0.022 0.000 1.291 89 W CA 0.007 57.362 57.345 0.016 0.000 1.396 89 W CB -0.565 28.902 29.460 0.013 0.000 1.114 89 W HN -0.153 nan 8.180 nan 0.000 0.637 90 G N 1.724 110.166 108.800 -0.596 0.000 2.684 90 G HA2 0.348 4.306 3.960 -0.003 0.000 0.255 90 G HA3 0.348 4.306 3.960 -0.003 0.000 0.255 90 G C -2.333 172.502 174.900 -0.108 0.000 1.219 90 G CA -1.107 43.792 45.100 -0.334 0.000 0.901 90 G HN -0.113 nan 8.290 nan 0.000 0.548 91 P HA 0.137 nan 4.420 nan 0.000 0.267 91 P C 0.238 177.534 177.300 -0.007 0.000 1.200 91 P CA 0.014 63.122 63.100 0.013 0.000 0.772 91 P CB 0.550 32.270 31.700 0.033 0.000 0.855 92 R N 0.472 120.981 120.500 0.017 0.000 2.738 92 R HA 0.165 4.503 4.340 -0.003 0.000 0.275 92 R C 1.625 177.933 176.300 0.014 0.000 1.121 92 R CA 0.129 56.232 56.100 0.004 0.000 1.207 92 R CB -0.472 29.836 30.300 0.013 0.000 1.141 92 R HN 0.501 nan 8.270 nan 0.000 0.571 93 T N -1.755 112.794 114.554 -0.007 0.000 3.055 93 T HA 0.018 4.367 4.350 -0.003 0.000 0.265 93 T C 0.571 175.247 174.700 -0.041 0.000 1.111 93 T CA 0.323 62.412 62.100 -0.019 0.000 1.118 93 T CB 0.058 68.904 68.868 -0.036 0.000 0.909 93 T HN 0.270 nan 8.240 nan 0.000 0.501 94 L N 1.499 122.705 121.223 -0.028 0.000 2.381 94 L HA 0.596 4.934 4.340 -0.003 0.000 0.274 94 L C -1.957 174.918 176.870 0.008 0.000 0.988 94 L CA -0.632 54.182 54.840 -0.044 0.000 0.824 94 L CB 2.015 44.040 42.059 -0.056 0.000 1.263 94 L HN -0.065 nan 8.230 nan 0.000 0.410 95 D N 6.150 126.569 120.400 0.032 0.000 2.308 95 D HA 0.504 5.142 4.640 -0.003 0.000 0.242 95 D C -0.886 175.462 176.300 0.081 0.000 1.059 95 D CA 0.007 54.061 54.000 0.091 0.000 0.830 95 D CB 2.360 43.267 40.800 0.178 0.000 1.161 95 D HN 0.457 nan 8.370 nan 0.000 0.494 96 L N 2.110 123.385 121.223 0.086 0.000 2.362 96 L HA 0.452 4.790 4.340 -0.003 0.000 0.275 96 L C -0.330 176.612 176.870 0.121 0.000 0.998 96 L CA -0.707 54.187 54.840 0.090 0.000 0.820 96 L CB 2.242 44.345 42.059 0.073 0.000 1.270 96 L HN 0.123 nan 8.230 nan 0.000 0.415 97 D N 3.748 124.226 120.400 0.131 0.000 2.787 97 D HA 0.414 5.052 4.640 -0.003 0.000 0.246 97 D C -0.504 175.894 176.300 0.164 0.000 1.150 97 D CA -0.394 53.709 54.000 0.170 0.000 0.864 97 D CB 3.153 44.066 40.800 0.189 0.000 1.481 97 D HN 0.307 nan 8.370 nan 0.000 0.509 98 I N 3.005 123.685 120.570 0.183 0.000 2.406 98 I HA 0.053 4.221 4.170 -0.003 0.000 0.293 98 I C 1.846 178.097 176.117 0.223 0.000 1.101 98 I CA 0.051 61.466 61.300 0.192 0.000 1.334 98 I CB 0.565 38.679 38.000 0.189 0.000 1.421 98 I HN 0.304 nan 8.210 nan 0.000 0.513 99 M N 5.789 125.510 119.600 0.203 0.000 2.193 99 M HA 0.124 4.602 4.480 -0.003 0.000 0.265 99 M C 0.229 176.664 176.300 0.225 0.000 1.071 99 M CA 1.472 56.893 55.300 0.202 0.000 1.140 99 M CB 0.241 32.914 32.600 0.121 0.000 1.369 99 M HN 0.419 nan 8.290 nan 0.000 0.423 100 L N -1.522 119.841 121.223 0.234 0.000 2.466 100 L HA 0.436 4.774 4.340 -0.003 0.000 0.258 100 L C -1.594 175.440 176.870 0.274 0.000 0.973 100 L CA -0.661 54.318 54.840 0.231 0.000 0.826 100 L CB 2.801 44.955 42.059 0.158 0.000 1.372 100 L HN -0.074 nan 8.230 nan 0.000 0.409 101 F N 1.850 121.854 119.950 0.090 0.000 2.810 101 F HA 0.604 5.130 4.527 -0.002 0.000 0.373 101 F C 0.803 176.626 175.800 0.039 0.000 1.174 101 F CA 0.332 58.362 58.000 0.049 0.000 1.141 101 F CB 0.955 39.982 39.000 0.044 0.000 1.420 101 F HN 0.683 nan 8.300 nan 0.000 0.518 102 G N 4.657 113.333 108.800 -0.208 0.000 2.627 102 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.312 102 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.312 102 G C 0.551 175.472 174.900 0.036 0.000 1.299 102 G CA 0.660 45.702 45.100 -0.097 0.000 0.989 102 G HN 0.596 nan 8.290 nan 0.000 0.547 103 N N 2.074 120.807 118.700 0.055 0.000 2.251 103 N HA 0.203 4.941 4.740 -0.003 0.000 0.217 103 N C 0.126 175.701 175.510 0.108 0.000 1.124 103 N CA 0.276 53.369 53.050 0.072 0.000 0.843 103 N CB 0.405 38.922 38.487 0.051 0.000 1.024 103 N HN 0.486 nan 8.380 nan 0.000 0.501 104 E N 0.402 120.698 120.200 0.159 0.000 2.366 104 E HA 0.201 4.549 4.350 -0.003 0.000 0.266 104 E C -0.026 176.659 176.600 0.141 0.000 1.051 104 E CA -0.247 56.252 56.400 0.165 0.000 0.884 104 E CB 1.776 31.619 29.700 0.238 0.000 1.006 104 E HN -0.189 nan 8.360 nan 0.000 0.417 105 V N 3.972 123.947 119.914 0.102 0.000 2.448 105 V HA 0.448 4.566 4.120 -0.003 0.000 0.295 105 V C 0.088 176.217 176.094 0.058 0.000 1.025 105 V CA -0.577 61.775 62.300 0.086 0.000 0.859 105 V CB 1.113 32.980 31.823 0.073 0.000 0.988 105 V HN 0.457 nan 8.190 nan 0.000 0.431 106 I N 4.317 124.916 120.570 0.049 0.000 2.478 106 I HA 0.449 4.617 4.170 -0.003 0.000 0.287 106 I C -0.557 175.568 176.117 0.013 0.000 1.042 106 I CA -0.337 60.973 61.300 0.015 0.000 1.067 106 I CB 1.902 39.893 38.000 -0.015 0.000 1.233 106 I HN 0.598 nan 8.210 nan 0.000 0.431 107 N N 3.900 122.602 118.700 0.003 0.000 2.813 107 N HA 0.191 4.929 4.740 -0.003 0.000 0.282 107 N C -0.258 175.243 175.510 -0.014 0.000 1.748 107 N CA -0.439 52.609 53.050 -0.003 0.000 0.860 107 N CB 1.162 39.649 38.487 0.001 0.000 1.204 107 N HN 0.666 nan 8.380 nan 0.000 0.490 108 T N -3.312 111.230 114.554 -0.021 0.000 2.884 108 T HA 0.226 4.574 4.350 -0.003 0.000 0.277 108 T C 1.174 175.858 174.700 -0.028 0.000 0.976 108 T CA -0.619 61.467 62.100 -0.025 0.000 0.956 108 T CB 1.658 70.508 68.868 -0.029 0.000 1.113 108 T HN 0.265 nan 8.240 nan 0.000 0.554 109 E N -0.160 120.024 120.200 -0.027 0.000 2.150 109 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 109 E C 2.141 178.724 176.600 -0.030 0.000 0.985 109 E CA 0.822 57.205 56.400 -0.029 0.000 0.814 109 E CB 0.038 29.723 29.700 -0.025 0.000 0.752 109 E HN 0.598 nan 8.360 nan 0.000 0.466 110 R N -0.743 119.741 120.500 -0.026 0.000 2.189 110 R HA 0.151 4.489 4.340 -0.003 0.000 0.203 110 R C -0.035 176.255 176.300 -0.018 0.000 1.012 110 R CA 0.075 56.163 56.100 -0.021 0.000 1.015 110 R CB 0.401 30.689 30.300 -0.020 0.000 0.938 110 R HN 0.060 nan 8.270 nan 0.000 0.472 111 L N 0.487 121.696 121.223 -0.022 0.000 2.438 111 L HA 0.365 4.703 4.340 -0.003 0.000 0.270 111 L C -1.378 175.486 176.870 -0.009 0.000 0.972 111 L CA -0.075 54.756 54.840 -0.014 0.000 0.831 111 L CB 2.478 44.518 42.059 -0.031 0.000 1.273 111 L HN -0.190 nan 8.230 nan 0.000 0.405 112 T N 4.349 118.908 114.554 0.008 0.000 2.815 112 T HA 0.750 5.098 4.350 -0.003 0.000 0.289 112 T C -1.096 173.645 174.700 0.069 0.000 1.000 112 T CA -0.384 61.729 62.100 0.021 0.000 0.958 112 T CB 1.322 70.188 68.868 -0.004 0.000 0.944 112 T HN 0.317 nan 8.240 nan 0.000 0.442 113 V N 5.906 125.870 119.914 0.083 0.000 2.686 113 V HA 0.428 4.546 4.120 -0.003 0.000 0.306 113 V C -2.440 173.737 176.094 0.138 0.000 1.065 113 V CA -2.326 60.054 62.300 0.133 0.000 0.894 113 V CB 2.171 34.077 31.823 0.138 0.000 1.004 113 V HN 0.608 nan 8.190 nan 0.000 0.424 114 P HA 0.023 nan 4.420 nan 0.000 0.268 114 P C -0.116 177.315 177.300 0.218 0.000 1.208 114 P CA -0.002 63.236 63.100 0.231 0.000 0.777 114 P CB 0.215 32.095 31.700 0.300 0.000 0.875 115 H N 2.653 121.810 119.070 0.145 0.000 3.115 115 H HA -0.144 4.410 4.556 -0.003 0.000 0.324 115 H C 0.818 176.195 175.328 0.081 0.000 1.007 115 H CA 0.559 56.684 56.048 0.128 0.000 1.385 115 H CB 0.382 30.187 29.762 0.072 0.000 1.351 115 H HN 0.506 nan 8.280 nan 0.000 0.592 116 Y N 3.013 123.119 120.300 -0.325 0.000 2.421 116 Y HA -0.055 4.493 4.550 -0.003 0.000 0.292 116 Y C 1.034 176.927 175.900 -0.013 0.000 1.136 116 Y CA 1.192 59.209 58.100 -0.138 0.000 1.255 116 Y CB 0.048 38.401 38.460 -0.179 0.000 0.991 116 Y HN 0.521 nan 8.280 nan 0.000 0.552 117 D N -0.224 119.788 120.400 -0.647 0.000 2.503 117 D HA 0.046 4.684 4.640 -0.003 0.000 0.218 117 D C 1.864 178.048 176.300 -0.192 0.000 1.183 117 D CA 0.403 54.119 54.000 -0.474 0.000 0.827 117 D CB -0.177 40.166 40.800 -0.761 0.000 1.034 117 D HN 0.474 nan 8.370 nan 0.000 0.510 118 M N -0.783 118.798 119.600 -0.032 0.000 2.213 118 M HA -0.038 4.440 4.480 -0.003 0.000 0.263 118 M C 1.270 177.446 176.300 -0.207 0.000 1.062 118 M CA 1.226 56.420 55.300 -0.178 0.000 1.105 118 M CB -0.321 32.238 32.600 -0.068 0.000 1.385 118 M HN -0.200 nan 8.290 nan 0.000 0.417 119 K N 0.753 121.051 120.400 -0.170 0.000 2.442 119 K HA 0.015 4.333 4.320 -0.003 0.000 0.198 119 K C 0.747 177.326 176.600 -0.035 0.000 1.042 119 K CA 0.735 56.921 56.287 -0.169 0.000 0.958 119 K CB -0.253 32.085 32.500 -0.270 0.000 0.766 119 K HN 0.520 nan 8.250 nan 0.000 0.474 120 N N 0.827 119.477 118.700 -0.083 0.000 2.236 120 N HA 0.025 4.763 4.740 -0.003 0.000 0.196 120 N C -0.385 174.970 175.510 -0.257 0.000 1.114 120 N CA 0.229 53.297 53.050 0.030 0.000 0.859 120 N CB 0.655 39.144 38.487 0.004 0.000 0.982 120 N HN 0.059 nan 8.380 nan 0.000 0.493 121 R N 0.088 120.260 120.500 -0.547 0.000 2.310 121 R HA 0.313 4.651 4.340 -0.003 0.000 0.316 121 R C 1.163 176.851 176.300 -1.019 0.000 1.004 121 R CA -0.353 55.252 56.100 -0.825 0.000 0.900 121 R CB 1.019 30.690 30.300 -1.048 0.000 1.152 121 R HN -0.031 nan 8.270 nan 0.000 0.513 122 G N 2.660 110.779 108.800 -1.135 0.000 2.442 122 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.219 122 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.219 122 G C 1.109 175.867 174.900 -0.237 0.000 1.141 122 G CA 0.693 45.362 45.100 -0.718 0.000 0.763 122 G HN 0.676 nan 8.290 nan 0.000 0.554 123 F N -0.717 119.135 119.950 -0.163 0.000 2.502 123 F HA 0.321 4.846 4.527 -0.003 0.000 0.298 123 F C 2.327 178.085 175.800 -0.069 0.000 1.111 123 F CA 0.584 58.545 58.000 -0.064 0.000 1.445 123 F CB -0.192 38.786 39.000 -0.035 0.000 1.081 123 F HN 0.074 nan 8.300 nan 0.000 0.558 124 M N 0.064 119.294 119.600 -0.617 0.000 2.447 124 M HA 0.100 4.578 4.480 -0.003 0.000 0.266 124 M C 2.080 178.245 176.300 -0.225 0.000 1.120 124 M CA 0.897 55.979 55.300 -0.364 0.000 1.166 124 M CB -0.155 32.135 32.600 -0.516 0.000 1.349 124 M HN 0.230 nan 8.290 nan 0.000 0.463 125 L N -1.606 119.432 121.223 -0.307 0.000 2.109 125 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 125 L C 2.079 178.830 176.870 -0.197 0.000 1.086 125 L CA 1.397 56.081 54.840 -0.259 0.000 0.760 125 L CB -0.472 41.362 42.059 -0.375 0.000 0.910 125 L HN 0.422 nan 8.230 nan 0.000 0.437 126 W N 0.664 121.882 121.300 -0.137 0.000 2.379 126 W HA -0.092 4.566 4.660 -0.003 0.000 0.307 126 W C -0.277 176.176 176.519 -0.109 0.000 1.200 126 W CA 0.539 57.820 57.345 -0.107 0.000 1.297 126 W CB -1.488 27.841 29.460 -0.219 0.000 1.140 126 W HN 0.084 nan 8.180 nan 0.000 0.507 127 P HA -0.192 nan 4.420 nan 0.000 0.217 127 P C 1.678 179.066 177.300 0.146 0.000 1.150 127 P CA 1.232 64.388 63.100 0.093 0.000 0.832 127 P CB -0.225 31.555 31.700 0.133 0.000 0.787 128 L N -1.207 120.057 121.223 0.068 0.000 2.046 128 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 128 L C 2.189 179.065 176.870 0.011 0.000 1.077 128 L CA 1.757 56.590 54.840 -0.013 0.000 0.747 128 L CB -1.551 40.442 42.059 -0.109 0.000 0.896 128 L HN -0.127 nan 8.230 nan 0.000 0.432 129 F N 0.472 120.378 119.950 -0.072 0.000 2.216 129 F HA -0.184 4.342 4.527 -0.002 0.000 0.300 129 F C 2.448 178.284 175.800 0.059 0.000 1.085 129 F CA 1.833 59.806 58.000 -0.045 0.000 1.326 129 F CB -0.272 38.674 39.000 -0.090 0.000 1.027 129 F HN 0.367 nan 8.300 nan 0.000 0.497 130 E N 0.737 120.996 120.200 0.098 0.000 2.077 130 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 130 E C 2.142 178.716 176.600 -0.043 0.000 0.989 130 E CA 1.872 58.295 56.400 0.039 0.000 0.800 130 E CB -0.359 29.484 29.700 0.238 0.000 0.746 130 E HN 0.684 nan 8.360 nan 0.000 0.452 131 I N -3.264 117.307 120.570 0.002 0.000 3.603 131 I HA 0.318 4.487 4.170 -0.003 0.000 0.297 131 I C 0.714 176.817 176.117 -0.023 0.000 1.269 131 I CA 0.296 61.606 61.300 0.017 0.000 1.361 131 I CB 0.784 38.845 38.000 0.102 0.000 1.063 131 I HN 0.005 nan 8.210 nan 0.000 0.448 132 A N 2.273 125.022 122.820 -0.119 0.000 3.474 132 A HA 0.477 4.795 4.320 -0.003 0.000 0.251 132 A C -2.010 175.455 177.584 -0.198 0.000 1.062 132 A CA -0.644 51.301 52.037 -0.153 0.000 0.945 132 A CB -0.165 18.671 19.000 -0.274 0.000 1.296 132 A HN 0.106 nan 8.150 nan 0.000 0.592 133 P HA -0.113 nan 4.420 nan 0.000 0.222 133 P C 0.424 177.702 177.300 -0.037 0.000 1.147 133 P CA 1.218 64.068 63.100 -0.417 0.000 0.790 133 P CB 0.400 31.741 31.700 -0.599 0.000 0.780 134 E N -0.367 119.801 120.200 -0.053 0.000 2.444 134 E HA 0.128 4.477 4.350 -0.003 0.000 0.191 134 E C 0.758 177.343 176.600 -0.025 0.000 1.041 134 E CA -0.663 55.733 56.400 -0.005 0.000 0.883 134 E CB -0.357 29.335 29.700 -0.013 0.000 1.024 134 E HN 0.323 nan 8.360 nan 0.000 0.470 135 L N 1.355 122.536 121.223 -0.071 0.000 2.485 135 L HA 0.012 4.350 4.340 -0.003 0.000 0.275 135 L C -0.455 176.346 176.870 -0.114 0.000 1.207 135 L CA 0.034 54.780 54.840 -0.156 0.000 0.855 135 L CB 0.589 42.447 42.059 -0.334 0.000 1.114 135 L HN -0.236 nan 8.230 nan 0.000 0.485 136 V N 5.118 124.961 119.914 -0.119 0.000 2.588 136 V HA 0.359 4.477 4.120 -0.003 0.000 0.304 136 V C -0.158 175.897 176.094 -0.065 0.000 1.042 136 V CA -0.604 61.683 62.300 -0.021 0.000 0.877 136 V CB 1.563 33.398 31.823 0.020 0.000 0.996 136 V HN 0.506 nan 8.190 nan 0.000 0.425 137 F N 4.703 124.647 119.950 -0.010 0.000 2.403 137 F HA 0.322 4.848 4.527 -0.002 0.000 0.320 137 F C -1.032 174.778 175.800 0.016 0.000 1.176 137 F CA -1.379 56.622 58.000 0.002 0.000 1.206 137 F CB 0.438 39.435 39.000 -0.005 0.000 1.235 137 F HN 0.352 nan 8.300 nan 0.000 0.565 138 P HA -0.185 nan 4.420 nan 0.000 0.217 138 P C 0.724 178.096 177.300 0.119 0.000 1.148 138 P CA 1.584 64.767 63.100 0.138 0.000 0.828 138 P CB -0.060 31.722 31.700 0.136 0.000 0.783 139 D N -1.914 118.566 120.400 0.134 0.000 2.363 139 D HA 0.041 4.680 4.640 -0.003 0.000 0.226 139 D C 1.456 177.797 176.300 0.069 0.000 1.020 139 D CA 0.802 54.848 54.000 0.078 0.000 0.892 139 D CB -0.891 39.934 40.800 0.043 0.000 0.900 139 D HN 0.255 nan 8.370 nan 0.000 0.531 140 G N -0.172 108.687 108.800 0.098 0.000 2.213 140 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.236 140 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.236 140 G C 0.065 175.015 174.900 0.083 0.000 0.991 140 G CA 0.000 45.146 45.100 0.076 0.000 0.629 140 G HN 0.443 nan 8.290 nan 0.000 0.517 141 E N 0.676 120.933 120.200 0.096 0.000 2.414 141 E HA 0.384 4.733 4.350 -0.003 0.000 0.263 141 E C 0.673 177.386 176.600 0.188 0.000 1.000 141 E CA 0.217 56.665 56.400 0.081 0.000 0.914 141 E CB 0.269 29.954 29.700 -0.024 0.000 0.948 141 E HN 0.448 nan 8.360 nan 0.000 0.444 142 M N 3.645 123.317 119.600 0.120 0.000 2.188 142 M HA 0.048 4.526 4.480 -0.003 0.000 0.357 142 M C 1.069 177.467 176.300 0.163 0.000 1.204 142 M CA -0.413 54.964 55.300 0.130 0.000 1.095 142 M CB 1.062 33.699 32.600 0.062 0.000 1.604 142 M HN 0.512 nan 8.290 nan 0.000 0.464 143 L N 4.708 126.055 121.223 0.208 0.000 2.043 143 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 143 L C 2.599 179.479 176.870 0.017 0.000 1.075 143 L CA 2.167 57.127 54.840 0.200 0.000 0.752 143 L CB -0.598 41.531 42.059 0.116 0.000 0.891 143 L HN 0.835 nan 8.230 nan 0.000 0.432 144 R N -0.933 119.586 120.500 0.033 0.000 2.105 144 R HA -0.242 4.096 4.340 -0.003 0.000 0.239 144 R C 2.183 178.426 176.300 -0.095 0.000 1.135 144 R CA 1.720 57.772 56.100 -0.081 0.000 0.967 144 R CB -0.791 29.564 30.300 0.091 0.000 0.861 144 R HN 0.444 nan 8.270 nan 0.000 0.442 145 Q N 1.206 120.984 119.800 -0.038 0.000 2.123 145 Q HA 0.018 4.356 4.340 -0.003 0.000 0.199 145 Q C 2.024 177.990 176.000 -0.056 0.000 0.966 145 Q CA 1.633 57.411 55.803 -0.040 0.000 0.845 145 Q CB -0.087 28.631 28.738 -0.034 0.000 0.907 145 Q HN 0.534 nan 8.270 nan 0.000 0.439 146 I N -0.236 120.289 120.570 -0.075 0.000 2.163 146 I HA -0.303 3.865 4.170 -0.003 0.000 0.243 146 I C 2.042 178.064 176.117 -0.158 0.000 1.085 146 I CA 1.099 62.334 61.300 -0.109 0.000 1.347 146 I CB -0.344 37.600 38.000 -0.094 0.000 1.044 146 I HN 0.221 nan 8.210 nan 0.000 0.408 147 L N -0.390 120.695 121.223 -0.230 0.000 2.083 147 L HA -0.247 4.091 4.340 -0.003 0.000 0.209 147 L C 2.771 179.498 176.870 -0.237 0.000 1.083 147 L CA 1.232 55.862 54.840 -0.350 0.000 0.752 147 L CB -0.793 40.780 42.059 -0.811 0.000 0.899 147 L HN 0.394 nan 8.230 nan 0.000 0.433 148 H N -0.256 118.670 119.070 -0.240 0.000 2.307 148 H HA -0.120 4.434 4.556 -0.003 0.000 0.303 148 H C 2.154 177.398 175.328 -0.140 0.000 1.073 148 H CA 2.019 57.978 56.048 -0.148 0.000 1.338 148 H CB 0.221 29.914 29.762 -0.114 0.000 1.389 148 H HN 0.206 nan 8.280 nan 0.000 0.503 149 T N 1.092 115.654 114.554 0.014 0.000 2.708 149 T HA -0.090 4.258 4.350 -0.003 0.000 0.266 149 T C 2.042 176.637 174.700 -0.174 0.000 1.037 149 T CA 1.153 63.221 62.100 -0.053 0.000 1.146 149 T CB -0.008 68.820 68.868 -0.067 0.000 0.865 149 T HN 0.393 nan 8.240 nan 0.000 0.435 150 R N 0.810 121.128 120.500 -0.303 0.000 2.275 150 R HA 0.410 4.748 4.340 -0.003 0.000 0.199 150 R C 1.350 177.298 176.300 -0.588 0.000 0.989 150 R CA 0.514 56.298 56.100 -0.526 0.000 1.016 150 R CB -0.065 29.728 30.300 -0.845 0.000 0.918 150 R HN 0.319 nan 8.270 nan 0.000 0.473 151 A N 1.167 123.756 122.820 -0.384 0.000 2.791 151 A HA -0.204 4.114 4.320 -0.003 0.000 0.292 151 A C -0.222 177.299 177.584 -0.105 0.000 1.487 151 A CA 0.393 52.302 52.037 -0.212 0.000 0.760 151 A CB -2.420 16.482 19.000 -0.164 0.000 1.031 151 A HN 0.253 nan 8.150 nan 0.000 0.503 152 F N 1.343 121.327 119.950 0.058 0.000 2.572 152 F HA 0.261 4.786 4.527 -0.003 0.000 0.370 152 F C 1.088 177.070 175.800 0.304 0.000 1.103 152 F CA -0.020 58.078 58.000 0.165 0.000 1.286 152 F CB 0.349 39.443 39.000 0.156 0.000 1.105 152 F HN 0.340 nan 8.300 nan 0.000 0.583 153 D N 3.393 124.033 120.400 0.401 0.000 2.414 153 D HA 0.036 4.674 4.640 -0.003 0.000 0.242 153 D C 0.294 176.647 176.300 0.087 0.000 1.129 153 D CA 0.044 54.163 54.000 0.198 0.000 0.885 153 D CB 0.647 41.517 40.800 0.117 0.000 1.198 153 D HN 0.387 nan 8.370 nan 0.000 0.437 154 K N 1.071 121.313 120.400 -0.264 0.000 2.336 154 K HA 0.206 4.525 4.320 -0.003 0.000 0.262 154 K C 0.157 176.533 176.600 -0.374 0.000 0.992 154 K CA -0.266 55.538 56.287 -0.804 0.000 0.927 154 K CB 0.601 32.650 32.500 -0.752 0.000 0.956 154 K HN 0.253 nan 8.250 nan 0.000 0.495 155 L N 2.121 123.128 121.223 -0.359 0.000 2.357 155 L HA 0.213 4.551 4.340 -0.003 0.000 0.273 155 L C 0.391 177.330 176.870 0.117 0.000 1.080 155 L CA -0.982 53.845 54.840 -0.021 0.000 0.803 155 L CB 0.713 42.800 42.059 0.045 0.000 1.174 155 L HN 0.537 nan 8.230 nan 0.000 0.443 156 N N 1.883 120.669 118.700 0.143 0.000 2.525 156 N HA 0.146 4.884 4.740 -0.003 0.000 0.271 156 N C -0.307 175.334 175.510 0.219 0.000 1.194 156 N CA -0.341 52.787 53.050 0.130 0.000 0.964 156 N CB 0.908 39.432 38.487 0.061 0.000 1.126 156 N HN 0.363 nan 8.380 nan 0.000 0.452 157 K N 0.708 121.167 120.400 0.099 0.000 2.258 157 K HA 0.040 4.358 4.320 -0.003 0.000 0.264 157 K C 0.785 177.442 176.600 0.096 0.000 1.007 157 K CA -0.328 55.957 56.287 -0.003 0.000 0.941 157 K CB 1.115 33.565 32.500 -0.083 0.000 0.966 157 K HN 0.543 nan 8.250 nan 0.000 0.480 158 W N 0.000 121.288 121.300 -0.020 0.000 2.388 158 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 158 W CA 0.000 57.367 57.345 0.037 0.000 1.226 158 W CB 0.000 29.522 29.460 0.104 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535