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 1ge6_1_A DATA FIRST_RESID 5 DATA SEQUENCE cSSSEQSALA AAASAAQSYV AESLSYLQTH TAATPRYTTW FGSYISSRHS DATA SEQUENCE TVLQHYTDMN SNDFSSYSFD cTcTAAGTFA YVYPNRFGTV YLcGAFWKAP DATA SEQUENCE TTGTDSQAGT LVHESSHFTR NGGTKDYAYG QAAAKSLATM DPDKAVMNAD DATA SEQUENCE NHEYFSENNP AQS 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 5 c HA 0.000 nan 4.570 nan 0.000 0.325 5 c C 0.000 174.080 174.090 -0.016 0.000 1.270 5 c CA 0.000 56.341 56.329 0.020 0.000 1.963 5 c CB 0.000 42.555 42.510 0.075 0.000 2.134 6 S N 1.576 117.233 115.700 -0.072 0.000 2.624 6 S HA 0.367 4.835 4.470 -0.004 0.000 0.263 6 S C 1.130 175.698 174.600 -0.054 0.000 1.287 6 S CA 0.238 58.395 58.200 -0.072 0.000 0.990 6 S CB 0.912 64.043 63.200 -0.115 0.000 0.950 6 S HN 0.761 nan 8.310 nan 0.000 0.561 7 S N 1.454 117.130 115.700 -0.040 0.000 2.359 7 S HA -0.153 4.315 4.470 -0.004 0.000 0.224 7 S C 2.351 176.933 174.600 -0.029 0.000 1.035 7 S CA 1.648 59.834 58.200 -0.023 0.000 1.018 7 S CB -0.926 62.263 63.200 -0.019 0.000 0.876 7 S HN 0.940 nan 8.310 nan 0.000 0.448 8 S N 1.843 117.509 115.700 -0.056 0.000 2.368 8 S HA -0.120 4.348 4.470 -0.004 0.000 0.225 8 S C 1.638 176.200 174.600 -0.063 0.000 1.030 8 S CA 1.104 59.268 58.200 -0.059 0.000 0.999 8 S CB -0.549 62.601 63.200 -0.083 0.000 0.844 8 S HN 0.564 nan 8.310 nan 0.000 0.459 9 E N 1.402 121.521 120.200 -0.136 0.000 2.110 9 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 9 E C 2.467 179.104 176.600 0.062 0.000 0.988 9 E CA 1.338 57.649 56.400 -0.148 0.000 0.804 9 E CB -0.227 29.244 29.700 -0.381 0.000 0.745 9 E HN 0.688 nan 8.360 nan 0.000 0.458 10 Q N 0.116 119.933 119.800 0.028 0.000 2.119 10 Q HA -0.092 4.246 4.340 -0.004 0.000 0.201 10 Q C 2.315 178.343 176.000 0.048 0.000 0.972 10 Q CA 1.207 57.041 55.803 0.051 0.000 0.847 10 Q CB 0.063 28.831 28.738 0.049 0.000 0.903 10 Q HN 0.088 nan 8.270 nan 0.000 0.433 11 S N 0.771 116.492 115.700 0.036 0.000 2.368 11 S HA -0.144 4.324 4.470 -0.004 0.000 0.224 11 S C 2.075 176.703 174.600 0.047 0.000 1.029 11 S CA 1.001 59.220 58.200 0.033 0.000 0.988 11 S CB -0.261 62.949 63.200 0.017 0.000 0.838 11 S HN 0.501 nan 8.310 nan 0.000 0.462 12 A N 1.334 124.204 122.820 0.083 0.000 1.902 12 A HA -0.004 4.314 4.320 -0.004 0.000 0.217 12 A C 2.083 179.735 177.584 0.113 0.000 1.181 12 A CA 1.151 53.264 52.037 0.126 0.000 0.623 12 A CB -0.712 18.445 19.000 0.261 0.000 0.818 12 A HN 0.455 nan 8.150 nan 0.000 0.443 13 L N -0.902 120.382 121.223 0.102 0.000 2.201 13 L HA -0.154 4.184 4.340 -0.004 0.000 0.212 13 L C 3.002 179.838 176.870 -0.056 0.000 1.105 13 L CA 0.804 55.596 54.840 -0.081 0.000 0.775 13 L CB -0.400 41.422 42.059 -0.395 0.000 0.913 13 L HN 0.447 nan 8.230 nan 0.000 0.440 14 A N -0.066 122.762 122.820 0.012 0.000 1.930 14 A HA -0.105 4.212 4.320 -0.004 0.000 0.217 14 A C 2.523 180.120 177.584 0.022 0.000 1.175 14 A CA 1.540 53.603 52.037 0.042 0.000 0.627 14 A CB -0.559 18.468 19.000 0.044 0.000 0.815 14 A HN 0.374 nan 8.150 nan 0.000 0.443 15 A N -0.111 122.713 122.820 0.006 0.000 1.873 15 A HA 0.224 4.542 4.320 -0.004 0.000 0.215 15 A C 2.501 180.058 177.584 -0.045 0.000 1.186 15 A CA 1.918 53.943 52.037 -0.021 0.000 0.616 15 A CB -0.997 17.989 19.000 -0.022 0.000 0.823 15 A HN 0.989 nan 8.150 nan 0.000 0.442 16 A N -0.085 122.719 122.820 -0.026 0.000 1.902 16 A HA 0.175 4.493 4.320 -0.004 0.000 0.217 16 A C 2.501 180.083 177.584 -0.004 0.000 1.181 16 A CA 2.066 54.086 52.037 -0.028 0.000 0.623 16 A CB -1.010 18.022 19.000 0.053 0.000 0.818 16 A HN 1.021 nan 8.150 nan 0.000 0.443 17 A N -0.710 122.145 122.820 0.057 0.000 1.877 17 A HA -0.121 4.197 4.320 -0.004 0.000 0.216 17 A C 2.505 180.078 177.584 -0.019 0.000 1.186 17 A CA 2.249 54.361 52.037 0.126 0.000 0.620 17 A CB -1.037 18.108 19.000 0.242 0.000 0.822 17 A HN 0.607 nan 8.150 nan 0.000 0.443 18 S N -0.334 115.348 115.700 -0.030 0.000 2.356 18 S HA -0.071 4.396 4.470 -0.004 0.000 0.223 18 S C 2.182 176.691 174.600 -0.152 0.000 1.032 18 S CA 1.715 59.875 58.200 -0.068 0.000 1.005 18 S CB -0.513 62.660 63.200 -0.044 0.000 0.867 18 S HN 0.855 nan 8.310 nan 0.000 0.449 19 A N 1.147 123.847 122.820 -0.199 0.000 1.933 19 A HA 0.239 4.557 4.320 -0.004 0.000 0.218 19 A C 2.439 179.740 177.584 -0.471 0.000 1.175 19 A CA 1.799 53.629 52.037 -0.346 0.000 0.628 19 A CB -1.265 17.507 19.000 -0.380 0.000 0.814 19 A HN 0.778 nan 8.150 nan 0.000 0.444 20 A N -1.093 121.501 122.820 -0.377 0.000 1.930 20 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 20 A C 2.122 179.359 177.584 -0.578 0.000 1.175 20 A CA 1.912 53.696 52.037 -0.423 0.000 0.627 20 A CB -0.450 18.284 19.000 -0.443 0.000 0.815 20 A HN 0.515 nan 8.150 nan 0.000 0.443 21 Q N 0.172 119.643 119.800 -0.549 0.000 2.084 21 Q HA -0.101 4.237 4.340 -0.004 0.000 0.202 21 Q C 2.225 178.143 176.000 -0.138 0.000 0.978 21 Q CA 2.133 57.724 55.803 -0.354 0.000 0.844 21 Q CB -0.323 28.330 28.738 -0.142 0.000 0.898 21 Q HN 0.578 nan 8.270 nan 0.000 0.426 22 S N -0.739 114.884 115.700 -0.128 0.000 2.383 22 S HA -0.091 4.377 4.470 -0.004 0.000 0.227 22 S C 1.435 176.073 174.600 0.062 0.000 1.026 22 S CA 0.746 58.920 58.200 -0.044 0.000 0.981 22 S CB -0.379 62.769 63.200 -0.087 0.000 0.818 22 S HN 0.400 nan 8.310 nan 0.000 0.472 23 Y N 1.829 122.080 120.300 -0.083 0.000 2.145 23 Y HA -0.095 4.450 4.550 -0.009 0.000 0.286 23 Y C 2.582 178.493 175.900 0.018 0.000 1.145 23 Y CA -0.047 58.022 58.100 -0.053 0.000 1.148 23 Y CB -1.156 37.264 38.460 -0.067 0.000 0.981 23 Y HN 0.045 nan 8.280 nan 0.000 0.507 24 V N -0.265 119.781 119.914 0.221 0.000 2.343 24 V HA -0.300 3.817 4.120 -0.004 0.000 0.247 24 V C 2.570 178.812 176.094 0.247 0.000 1.051 24 V CA 1.617 64.106 62.300 0.316 0.000 1.036 24 V CB -1.438 30.559 31.823 0.291 0.000 0.654 24 V HN 0.400 nan 8.190 nan 0.000 0.451 25 A N -0.442 122.474 122.820 0.159 0.000 1.902 25 A HA -0.244 4.074 4.320 -0.004 0.000 0.217 25 A C 2.353 180.012 177.584 0.125 0.000 1.181 25 A CA 1.865 53.984 52.037 0.136 0.000 0.623 25 A CB -0.481 18.575 19.000 0.094 0.000 0.818 25 A HN 0.513 nan 8.150 nan 0.000 0.443 26 E N 0.355 120.621 120.200 0.110 0.000 2.072 26 E HA -0.116 4.232 4.350 -0.004 0.000 0.191 26 E C 2.168 178.830 176.600 0.103 0.000 0.985 26 E CA 1.417 57.878 56.400 0.102 0.000 0.801 26 E CB -0.180 29.570 29.700 0.084 0.000 0.750 26 E HN 0.509 nan 8.360 nan 0.000 0.452 27 S N 1.065 116.784 115.700 0.031 0.000 2.368 27 S HA -0.152 4.316 4.470 -0.004 0.000 0.225 27 S C 1.908 176.529 174.600 0.034 0.000 1.030 27 S CA 0.996 59.164 58.200 -0.052 0.000 0.999 27 S CB -0.307 62.655 63.200 -0.398 0.000 0.844 27 S HN 0.236 nan 8.310 nan 0.000 0.459 28 L N 1.646 122.907 121.223 0.062 0.000 2.017 28 L HA -0.008 4.330 4.340 -0.004 0.000 0.208 28 L C 2.395 179.373 176.870 0.180 0.000 1.073 28 L CA 1.936 56.870 54.840 0.158 0.000 0.745 28 L CB -1.129 41.060 42.059 0.216 0.000 0.894 28 L HN 0.267 nan 8.230 nan 0.000 0.432 29 S N -1.827 113.975 115.700 0.171 0.000 2.368 29 S HA -0.291 4.177 4.470 -0.004 0.000 0.225 29 S C 2.104 176.822 174.600 0.196 0.000 1.030 29 S CA 1.462 59.752 58.200 0.150 0.000 0.999 29 S CB -0.668 62.606 63.200 0.122 0.000 0.844 29 S HN 0.644 nan 8.310 nan 0.000 0.459 30 Y N 1.602 122.001 120.300 0.165 0.000 2.145 30 Y HA -0.070 4.482 4.550 0.003 0.000 0.286 30 Y C 1.954 178.089 175.900 0.393 0.000 1.145 30 Y CA 1.861 60.140 58.100 0.299 0.000 1.148 30 Y CB -0.262 38.376 38.460 0.296 0.000 0.981 30 Y HN 0.240 nan 8.280 nan 0.000 0.507 31 L N -0.127 121.439 121.223 0.572 0.000 2.093 31 L HA -0.245 4.092 4.340 -0.004 0.000 0.208 31 L C 2.431 179.530 176.870 0.382 0.000 1.085 31 L CA 1.444 56.587 54.840 0.505 0.000 0.755 31 L CB -0.575 41.635 42.059 0.251 0.000 0.904 31 L HN 0.316 nan 8.230 nan 0.000 0.435 32 Q N -0.679 119.252 119.800 0.217 0.000 2.167 32 Q HA -0.171 4.167 4.340 -0.004 0.000 0.202 32 Q C 2.181 178.217 176.000 0.060 0.000 0.970 32 Q CA 2.010 57.899 55.803 0.143 0.000 0.855 32 Q CB -0.119 28.676 28.738 0.094 0.000 0.911 32 Q HN 0.625 nan 8.270 nan 0.000 0.438 33 T N -3.489 111.037 114.554 -0.046 0.000 3.057 33 T HA -0.009 4.339 4.350 -0.004 0.000 0.254 33 T C 0.212 174.658 174.700 -0.423 0.000 1.094 33 T CA 0.090 62.040 62.100 -0.250 0.000 1.088 33 T CB -0.013 68.642 68.868 -0.354 0.000 0.934 33 T HN 0.167 nan 8.240 nan 0.000 0.497 34 H N 2.076 121.060 119.070 -0.144 0.000 2.690 34 H HA 0.431 4.986 4.556 -0.002 0.000 0.280 34 H C 0.334 175.523 175.328 -0.231 0.000 1.138 34 H CA -0.300 55.613 56.048 -0.225 0.000 1.241 34 H CB 0.943 30.483 29.762 -0.369 0.000 1.394 34 H HN 0.270 nan 8.280 nan 0.000 0.489 35 T N 0.380 114.786 114.554 -0.247 0.000 3.258 35 T HA 0.697 5.044 4.350 -0.004 0.000 0.259 35 T C 0.390 174.599 174.700 -0.817 0.000 0.963 35 T CA -0.436 61.404 62.100 -0.434 0.000 0.919 35 T CB -0.047 68.690 68.868 -0.218 0.000 1.110 35 T HN 0.533 nan 8.240 nan 0.000 0.550 36 A N 0.626 122.789 122.820 -1.095 0.000 2.599 36 A HA 0.903 5.221 4.320 -0.004 0.000 0.290 36 A C -0.381 176.607 177.584 -0.993 0.000 1.101 36 A CA -0.814 50.495 52.037 -1.214 0.000 0.674 36 A CB 0.492 19.183 19.000 -0.515 0.000 1.277 36 A HN 0.787 nan 8.150 nan 0.000 0.419 37 A N 0.506 122.973 122.820 -0.589 0.000 2.511 37 A HA 0.589 4.907 4.320 -0.004 0.000 0.242 37 A C 0.588 178.145 177.584 -0.046 0.000 1.069 37 A CA 0.977 52.932 52.037 -0.137 0.000 0.763 37 A CB -0.615 18.398 19.000 0.022 0.000 1.001 37 A HN 2.178 nan 8.150 nan 0.000 0.498 38 T N -0.021 114.597 114.554 0.105 0.000 2.883 38 T HA 0.608 4.956 4.350 -0.004 0.000 0.301 38 T C -2.536 172.263 174.700 0.165 0.000 1.158 38 T CA -1.416 60.745 62.100 0.101 0.000 1.007 38 T CB 1.649 70.569 68.868 0.087 0.000 1.186 38 T HN 0.174 nan 8.240 nan 0.000 0.499 39 P HA -0.073 nan 4.420 nan 0.000 0.216 39 P C 1.635 178.959 177.300 0.040 0.000 1.153 39 P CA 0.925 64.047 63.100 0.038 0.000 0.858 39 P CB 0.130 31.830 31.700 0.000 0.000 0.789 40 R N -1.629 118.930 120.500 0.099 0.000 2.081 40 R HA -0.200 4.138 4.340 -0.004 0.000 0.235 40 R C 2.398 178.894 176.300 0.328 0.000 1.131 40 R CA 1.455 57.614 56.100 0.098 0.000 0.960 40 R CB -0.946 29.276 30.300 -0.130 0.000 0.856 40 R HN 0.158 nan 8.270 nan 0.000 0.436 41 Y N 1.096 121.625 120.300 0.383 0.000 2.109 41 Y HA -0.236 4.313 4.550 -0.001 0.000 0.285 41 Y C 2.665 178.720 175.900 0.259 0.000 1.131 41 Y CA 2.459 60.846 58.100 0.477 0.000 1.121 41 Y CB -0.583 38.209 38.460 0.555 0.000 0.987 41 Y HN 0.256 nan 8.280 nan 0.000 0.495 42 T N -3.026 111.753 114.554 0.376 0.000 2.759 42 T HA -0.197 4.151 4.350 -0.004 0.000 0.269 42 T C 1.763 176.409 174.700 -0.090 0.000 1.042 42 T CA 1.984 64.196 62.100 0.186 0.000 1.140 42 T CB -1.128 67.855 68.868 0.192 0.000 0.864 42 T HN 0.395 nan 8.240 nan 0.000 0.455 43 T N 0.221 114.619 114.554 -0.261 0.000 2.788 43 T HA -0.038 4.310 4.350 -0.004 0.000 0.268 43 T C 1.193 175.407 174.700 -0.810 0.000 1.044 43 T CA 1.562 63.290 62.100 -0.621 0.000 1.139 43 T CB -0.410 67.907 68.868 -0.918 0.000 0.867 43 T HN 0.727 nan 8.240 nan 0.000 0.454 44 W N -0.956 120.163 121.300 -0.303 0.000 3.013 44 W HA 0.420 5.062 4.660 -0.031 0.000 0.280 44 W C 1.083 177.162 176.519 -0.734 0.000 1.249 44 W CA -0.636 56.378 57.345 -0.552 0.000 1.577 44 W CB 0.276 29.286 29.460 -0.751 0.000 1.057 44 W HN 0.141 nan 8.180 nan 0.000 0.613 45 F N -0.057 119.785 119.950 -0.181 0.000 2.798 45 F HA 0.463 4.993 4.527 0.005 0.000 0.328 45 F C 1.417 177.110 175.800 -0.179 0.000 1.098 45 F CA 0.191 57.989 58.000 -0.336 0.000 1.172 45 F CB 0.295 38.766 39.000 -0.881 0.000 1.072 45 F HN -0.101 nan 8.300 nan 0.000 0.555 46 G N 0.687 109.510 108.800 0.039 0.000 2.681 46 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.220 46 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.220 46 G C -0.280 174.757 174.900 0.229 0.000 1.353 46 G CA -0.687 44.474 45.100 0.102 0.000 0.872 46 G HN 0.087 nan 8.290 nan 0.000 0.557 47 S N -0.281 115.528 115.700 0.182 0.000 2.558 47 S HA 0.243 4.711 4.470 -0.004 0.000 0.293 47 S C 0.165 174.942 174.600 0.294 0.000 1.292 47 S CA 0.337 58.663 58.200 0.209 0.000 1.063 47 S CB 0.407 63.682 63.200 0.125 0.000 0.831 47 S HN 0.839 nan 8.310 nan 0.000 0.499 48 Y N 3.962 124.371 120.300 0.182 0.000 2.442 48 Y HA 0.526 5.073 4.550 -0.005 0.000 0.330 48 Y C -0.067 175.842 175.900 0.016 0.000 1.129 48 Y CA 0.091 58.227 58.100 0.059 0.000 1.365 48 Y CB 0.317 38.681 38.460 -0.160 0.000 1.233 48 Y HN 0.590 nan 8.280 nan 0.000 0.529 49 I N 4.864 125.148 120.570 -0.477 0.000 2.743 49 I HA 0.093 4.261 4.170 -0.004 0.000 0.292 49 I C 0.735 176.586 176.117 -0.442 0.000 1.343 49 I CA -0.166 60.987 61.300 -0.244 0.000 1.038 49 I CB 1.821 39.782 38.000 -0.066 0.000 1.311 49 I HN 0.794 nan 8.210 nan 0.000 0.426 50 S N 3.253 118.830 115.700 -0.206 0.000 2.380 50 S HA -0.240 4.228 4.470 -0.004 0.000 0.229 50 S C 1.873 176.429 174.600 -0.074 0.000 1.043 50 S CA 1.939 60.071 58.200 -0.113 0.000 1.038 50 S CB -0.748 62.458 63.200 0.009 0.000 0.872 50 S HN 0.889 nan 8.310 nan 0.000 0.456 51 S N 2.486 118.146 115.700 -0.066 0.000 2.368 51 S HA -0.086 4.382 4.470 -0.004 0.000 0.225 51 S C 2.043 176.600 174.600 -0.073 0.000 1.030 51 S CA 0.905 59.075 58.200 -0.050 0.000 0.999 51 S CB -0.590 62.590 63.200 -0.033 0.000 0.844 51 S HN 0.617 nan 8.310 nan 0.000 0.459 52 R N 0.166 120.616 120.500 -0.085 0.000 2.075 52 R HA -0.030 4.308 4.340 -0.004 0.000 0.232 52 R C 2.638 178.876 176.300 -0.104 0.000 1.126 52 R CA 1.383 57.434 56.100 -0.081 0.000 0.963 52 R CB -0.695 29.593 30.300 -0.020 0.000 0.858 52 R HN 0.662 nan 8.270 nan 0.000 0.435 53 H N 0.218 119.160 119.070 -0.214 0.000 2.352 53 H HA -0.093 4.460 4.556 -0.005 0.000 0.299 53 H C 2.021 177.269 175.328 -0.132 0.000 1.097 53 H CA 1.893 57.837 56.048 -0.173 0.000 1.311 53 H CB 0.112 29.599 29.762 -0.458 0.000 1.377 53 H HN 0.117 nan 8.280 nan 0.000 0.504 54 S N -0.459 115.167 115.700 -0.123 0.000 2.368 54 S HA -0.138 4.329 4.470 -0.004 0.000 0.225 54 S C 2.125 176.590 174.600 -0.224 0.000 1.030 54 S CA 1.865 59.982 58.200 -0.139 0.000 0.999 54 S CB -0.453 62.722 63.200 -0.042 0.000 0.844 54 S HN 0.589 nan 8.310 nan 0.000 0.459 55 T N 2.152 116.555 114.554 -0.253 0.000 2.674 55 T HA -0.113 4.235 4.350 -0.004 0.000 0.265 55 T C 1.940 176.226 174.700 -0.689 0.000 1.039 55 T CA 1.898 63.768 62.100 -0.384 0.000 1.150 55 T CB -0.759 67.932 68.868 -0.295 0.000 0.864 55 T HN 0.550 nan 8.240 nan 0.000 0.427 56 V N 0.614 120.170 119.914 -0.597 0.000 2.427 56 V HA -0.011 4.107 4.120 -0.004 0.000 0.248 56 V C 2.366 178.327 176.094 -0.220 0.000 1.051 56 V CA 1.221 63.182 62.300 -0.566 0.000 1.048 56 V CB -1.189 30.042 31.823 -0.986 0.000 0.666 56 V HN 0.319 nan 8.190 nan 0.000 0.456 57 L N 0.935 121.988 121.223 -0.283 0.000 2.046 57 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 57 L C 2.655 179.522 176.870 -0.005 0.000 1.077 57 L CA 2.182 56.941 54.840 -0.135 0.000 0.747 57 L CB -0.866 41.024 42.059 -0.282 0.000 0.896 57 L HN 0.397 nan 8.230 nan 0.000 0.432 58 Q N -1.310 118.437 119.800 -0.088 0.000 2.119 58 Q HA -0.215 4.122 4.340 -0.004 0.000 0.201 58 Q C 2.079 178.138 176.000 0.099 0.000 0.972 58 Q CA 1.933 57.731 55.803 -0.008 0.000 0.847 58 Q CB -0.370 28.341 28.738 -0.044 0.000 0.903 58 Q HN 0.739 nan 8.270 nan 0.000 0.433 59 H N -1.048 118.025 119.070 0.005 0.000 2.321 59 H HA -0.154 4.399 4.556 -0.005 0.000 0.300 59 H C 1.569 176.861 175.328 -0.061 0.000 1.087 59 H CA 1.175 57.186 56.048 -0.061 0.000 1.319 59 H CB -0.005 29.688 29.762 -0.116 0.000 1.379 59 H HN 0.270 nan 8.280 nan 0.000 0.501 60 Y N 0.320 120.760 120.300 0.233 0.000 2.352 60 Y HA -0.168 4.378 4.550 -0.007 0.000 0.292 60 Y C 2.695 178.702 175.900 0.179 0.000 1.136 60 Y CA 1.080 59.309 58.100 0.216 0.000 1.227 60 Y CB -0.007 38.573 38.460 0.201 0.000 0.991 60 Y HN 0.148 nan 8.280 nan 0.000 0.545 61 T N -0.633 114.075 114.554 0.256 0.000 2.812 61 T HA -0.149 4.199 4.350 -0.004 0.000 0.264 61 T C 1.261 176.057 174.700 0.161 0.000 1.042 61 T CA 1.550 63.759 62.100 0.182 0.000 1.140 61 T CB -0.236 68.705 68.868 0.121 0.000 0.870 61 T HN 0.285 nan 8.240 nan 0.000 0.445 62 D N 1.060 121.548 120.400 0.146 0.000 2.097 62 D HA 0.033 4.670 4.640 -0.004 0.000 0.197 62 D C 2.134 178.536 176.300 0.171 0.000 0.984 62 D CA 0.971 55.044 54.000 0.121 0.000 0.826 62 D CB -0.277 40.578 40.800 0.092 0.000 0.973 62 D HN 0.345 nan 8.370 nan 0.000 0.460 63 M N 0.314 120.040 119.600 0.211 0.000 2.159 63 M HA -0.170 4.308 4.480 -0.004 0.000 0.263 63 M C 1.899 178.440 176.300 0.400 0.000 1.063 63 M CA 0.995 56.487 55.300 0.320 0.000 1.110 63 M CB -0.341 32.460 32.600 0.335 0.000 1.374 63 M HN -0.051 nan 8.290 nan 0.000 0.411 64 N N 0.437 119.334 118.700 0.329 0.000 2.223 64 N HA -0.159 4.579 4.740 -0.004 0.000 0.185 64 N C 1.721 177.369 175.510 0.229 0.000 1.016 64 N CA 1.848 55.070 53.050 0.286 0.000 0.863 64 N CB 0.001 38.630 38.487 0.237 0.000 0.983 64 N HN 0.361 nan 8.380 nan 0.000 0.429 65 S N -0.658 115.156 115.700 0.190 0.000 2.406 65 S HA -0.106 4.362 4.470 -0.004 0.000 0.228 65 S C 0.503 175.190 174.600 0.146 0.000 1.020 65 S CA 0.263 58.546 58.200 0.138 0.000 0.965 65 S CB -0.886 62.370 63.200 0.092 0.000 0.798 65 S HN 0.557 nan 8.310 nan 0.000 0.488 66 N N 1.922 120.736 118.700 0.191 0.000 2.529 66 N HA 0.226 4.964 4.740 -0.004 0.000 0.278 66 N C -1.143 174.436 175.510 0.115 0.000 1.146 66 N CA -0.532 52.627 53.050 0.180 0.000 0.980 66 N CB 0.252 38.939 38.487 0.334 0.000 1.124 66 N HN 0.056 nan 8.380 nan 0.000 0.458 67 D N 1.604 122.029 120.400 0.041 0.000 2.374 67 D HA 0.115 4.752 4.640 -0.004 0.000 0.240 67 D C 0.105 176.263 176.300 -0.236 0.000 1.229 67 D CA -0.473 53.529 54.000 0.003 0.000 0.895 67 D CB -0.295 40.516 40.800 0.019 0.000 1.046 67 D HN 0.452 nan 8.370 nan 0.000 0.498 68 F N 1.647 121.355 119.950 -0.403 0.000 2.161 68 F HA -0.200 4.326 4.527 -0.002 0.000 0.300 68 F C 2.719 178.314 175.800 -0.342 0.000 1.089 68 F CA 1.400 58.986 58.000 -0.689 0.000 1.282 68 F CB -0.495 38.327 39.000 -0.298 0.000 1.010 68 F HN 0.435 nan 8.300 nan 0.000 0.485 69 S N -2.065 113.681 115.700 0.076 0.000 2.507 69 S HA -0.082 4.385 4.470 -0.004 0.000 0.235 69 S C 1.682 176.339 174.600 0.095 0.000 0.988 69 S CA 1.162 59.449 58.200 0.145 0.000 0.944 69 S CB -0.471 62.796 63.200 0.111 0.000 0.762 69 S HN 0.190 nan 8.310 nan 0.000 0.526 70 S N 0.044 115.728 115.700 -0.027 0.000 2.540 70 S HA 0.324 4.792 4.470 -0.004 0.000 0.218 70 S C 0.084 174.634 174.600 -0.083 0.000 0.977 70 S CA -0.725 57.458 58.200 -0.028 0.000 0.918 70 S CB -0.185 63.009 63.200 -0.011 0.000 0.806 70 S HN 0.610 nan 8.310 nan 0.000 0.496 71 Y N 2.037 122.117 120.300 -0.367 0.000 2.511 71 Y HA 0.042 4.589 4.550 -0.005 0.000 0.347 71 Y C 0.780 176.196 175.900 -0.808 0.000 1.257 71 Y CA -0.347 57.327 58.100 -0.710 0.000 1.469 71 Y CB 0.437 38.275 38.460 -1.037 0.000 1.353 71 Y HN 0.031 nan 8.280 nan 0.000 0.617 72 S N 3.322 118.697 115.700 -0.543 0.000 2.430 72 S HA 0.315 4.783 4.470 -0.004 0.000 0.289 72 S C -0.892 173.385 174.600 -0.537 0.000 1.143 72 S CA -0.595 57.356 58.200 -0.414 0.000 1.067 72 S CB -0.144 62.880 63.200 -0.294 0.000 0.964 72 S HN 0.330 nan 8.310 nan 0.000 0.485 73 F N 2.090 121.969 119.950 -0.120 0.000 2.399 73 F HA 0.401 4.926 4.527 -0.003 0.000 0.334 73 F C 0.773 176.466 175.800 -0.178 0.000 1.097 73 F CA -0.699 57.205 58.000 -0.161 0.000 1.076 73 F CB 1.026 39.991 39.000 -0.059 0.000 1.162 73 F HN 0.373 nan 8.300 nan 0.000 0.495 74 D N 1.989 122.358 120.400 -0.051 0.000 2.593 74 D HA 0.277 4.915 4.640 -0.004 0.000 0.251 74 D C -0.818 175.524 176.300 0.069 0.000 1.140 74 D CA -0.361 53.609 54.000 -0.050 0.000 0.855 74 D CB 1.790 42.450 40.800 -0.234 0.000 1.267 74 D HN 0.615 nan 8.370 nan 0.000 0.532 75 c N 3.066 121.749 118.600 0.138 0.000 2.760 75 c HA 0.111 4.679 4.570 -0.004 0.000 0.293 75 c C 2.166 176.366 174.090 0.184 0.000 1.383 75 c CA -0.018 56.442 56.329 0.219 0.000 1.771 75 c CB -1.473 41.181 42.510 0.240 0.000 2.353 75 c HN 0.741 nan 8.230 nan 0.000 0.578 76 T N -2.759 111.895 114.554 0.167 0.000 2.985 76 T HA -0.098 4.250 4.350 -0.004 0.000 0.266 76 T C 0.949 175.747 174.700 0.163 0.000 1.076 76 T CA 0.394 62.583 62.100 0.149 0.000 1.135 76 T CB -0.429 68.528 68.868 0.149 0.000 0.890 76 T HN 0.545 nan 8.240 nan 0.000 0.480 77 c N 4.081 122.803 118.600 0.203 0.000 2.633 77 c HA 0.445 5.013 4.570 -0.004 0.000 0.415 77 c C 2.075 176.277 174.090 0.186 0.000 1.393 77 c CA 0.459 56.911 56.329 0.205 0.000 1.700 77 c CB -0.330 42.343 42.510 0.272 0.000 2.541 77 c HN 0.723 nan 8.230 nan 0.000 0.603 78 T N 2.639 117.277 114.554 0.140 0.000 3.044 78 T HA 0.325 4.672 4.350 -0.004 0.000 0.260 78 T C 0.641 175.399 174.700 0.096 0.000 1.019 78 T CA 0.452 62.625 62.100 0.122 0.000 0.921 78 T CB -0.131 68.787 68.868 0.084 0.000 1.053 78 T HN 1.187 nan 8.240 nan 0.000 0.533 79 A N 1.419 124.291 122.820 0.087 0.000 2.540 79 A HA 0.621 4.939 4.320 -0.004 0.000 0.264 79 A C 1.864 179.471 177.584 0.038 0.000 1.080 79 A CA 0.326 52.394 52.037 0.052 0.000 0.776 79 A CB -0.531 18.495 19.000 0.043 0.000 1.011 79 A HN 0.677 nan 8.150 nan 0.000 0.514 80 A N 3.540 126.372 122.820 0.021 0.000 1.908 80 A HA 0.017 4.334 4.320 -0.004 0.000 0.218 80 A C 2.177 179.728 177.584 -0.056 0.000 1.181 80 A CA 2.132 54.167 52.037 -0.003 0.000 0.627 80 A CB -0.889 18.111 19.000 0.002 0.000 0.818 80 A HN 1.338 nan 8.150 nan 0.000 0.445 81 G N -1.613 107.163 108.800 -0.040 0.000 2.650 81 G HA2 0.227 4.185 3.960 -0.004 0.000 0.214 81 G HA3 0.227 4.185 3.960 -0.004 0.000 0.214 81 G C 0.588 175.458 174.900 -0.049 0.000 1.136 81 G CA 0.948 46.017 45.100 -0.050 0.000 0.789 81 G HN 0.420 nan 8.290 nan 0.000 0.536 82 T N 0.709 115.247 114.554 -0.026 0.000 2.806 82 T HA 0.397 4.745 4.350 -0.004 0.000 0.290 82 T C 0.469 175.171 174.700 0.003 0.000 0.966 82 T CA -0.490 61.646 62.100 0.060 0.000 1.060 82 T CB 1.466 70.390 68.868 0.095 0.000 0.927 82 T HN 0.032 nan 8.240 nan 0.000 0.485 83 F N 1.628 121.619 119.950 0.068 0.000 2.123 83 F HA 0.452 4.972 4.527 -0.011 0.000 0.289 83 F C 1.523 177.328 175.800 0.008 0.000 1.099 83 F CA 0.733 58.767 58.000 0.057 0.000 1.234 83 F CB 0.069 39.093 39.000 0.040 0.000 1.034 83 F HN 0.681 nan 8.300 nan 0.000 0.479 84 A N -1.894 121.049 122.820 0.205 0.000 2.540 84 A HA 0.608 4.926 4.320 -0.004 0.000 0.291 84 A C -2.034 175.624 177.584 0.124 0.000 1.083 84 A CA -0.482 51.575 52.037 0.033 0.000 0.650 84 A CB 0.609 19.540 19.000 -0.115 0.000 1.292 84 A HN 0.317 nan 8.150 nan 0.000 0.435 85 Y N -2.205 118.070 120.300 -0.042 0.000 2.656 85 Y HA 0.804 5.351 4.550 -0.006 0.000 0.334 85 Y C -0.752 175.063 175.900 -0.142 0.000 1.179 85 Y CA -0.807 57.222 58.100 -0.118 0.000 1.050 85 Y CB 0.990 39.331 38.460 -0.199 0.000 1.308 85 Y HN 1.827 nan 8.280 nan 0.000 0.456 86 V N -1.583 118.268 119.914 -0.105 0.000 3.206 86 V HA 0.644 4.762 4.120 -0.004 0.000 0.305 86 V C -2.117 173.820 176.094 -0.262 0.000 1.257 86 V CA -1.487 60.706 62.300 -0.179 0.000 1.057 86 V CB 2.138 33.775 31.823 -0.309 0.000 1.075 86 V HN 0.896 nan 8.190 nan 0.000 0.443 87 Y N 1.348 121.776 120.300 0.214 0.000 2.334 87 Y HA 0.503 5.052 4.550 -0.001 0.000 0.336 87 Y C -1.822 174.191 175.900 0.189 0.000 0.960 87 Y CA -1.861 56.322 58.100 0.138 0.000 1.164 87 Y CB 2.110 40.651 38.460 0.134 0.000 1.155 87 Y HN 0.459 nan 8.280 nan 0.000 0.478 88 P HA -0.243 nan 4.420 nan 0.000 0.218 88 P C 0.566 178.039 177.300 0.288 0.000 1.154 88 P CA 1.670 64.919 63.100 0.249 0.000 0.872 88 P CB 0.302 32.065 31.700 0.105 0.000 0.790 89 N N -1.440 117.381 118.700 0.202 0.000 2.314 89 N HA -0.002 4.736 4.740 -0.004 0.000 0.200 89 N C 0.576 176.160 175.510 0.123 0.000 1.135 89 N CA 0.267 53.398 53.050 0.134 0.000 0.835 89 N CB -0.120 38.413 38.487 0.076 0.000 0.989 89 N HN 0.172 nan 8.380 nan 0.000 0.478 90 R N 0.662 121.270 120.500 0.180 0.000 2.868 90 R HA 0.154 4.492 4.340 -0.004 0.000 0.289 90 R C -0.753 175.521 176.300 -0.042 0.000 1.443 90 R CA -0.575 55.594 56.100 0.115 0.000 1.651 90 R CB -0.519 29.914 30.300 0.221 0.000 1.242 90 R HN -0.146 nan 8.270 nan 0.000 0.621 91 F N 1.429 121.169 119.950 -0.350 0.000 2.629 91 F HA 0.203 4.727 4.527 -0.004 0.000 0.369 91 F C 1.432 176.713 175.800 -0.866 0.000 1.125 91 F CA 2.387 59.844 58.000 -0.905 0.000 1.330 91 F CB 0.819 39.436 39.000 -0.639 0.000 1.071 91 F HN 0.685 nan 8.300 nan 0.000 0.595 92 G N 2.759 109.983 108.800 -2.626 0.000 2.205 92 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.261 92 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.261 92 G C 0.251 174.513 174.900 -1.063 0.000 0.980 92 G CA 0.262 44.302 45.100 -1.766 0.000 0.632 92 G HN 0.896 nan 8.290 nan 0.000 0.533 93 T N 0.866 114.975 114.554 -0.742 0.000 2.771 93 T HA 0.596 4.943 4.350 -0.004 0.000 0.281 93 T C -0.250 174.189 174.700 -0.434 0.000 0.982 93 T CA -0.292 61.490 62.100 -0.529 0.000 0.978 93 T CB 2.495 71.140 68.868 -0.371 0.000 0.930 93 T HN 0.548 nan 8.240 nan 0.000 0.447 94 V N 4.358 123.944 119.914 -0.547 0.000 2.483 94 V HA 0.385 4.503 4.120 -0.004 0.000 0.297 94 V C -1.227 174.588 176.094 -0.464 0.000 1.027 94 V CA -1.068 61.005 62.300 -0.378 0.000 0.855 94 V CB 1.070 32.807 31.823 -0.143 0.000 0.995 94 V HN 0.809 nan 8.190 nan 0.000 0.424 95 Y N 4.842 124.860 120.300 -0.471 0.000 2.341 95 Y HA 0.536 5.083 4.550 -0.005 0.000 0.340 95 Y C 0.053 175.641 175.900 -0.519 0.000 0.997 95 Y CA -0.939 56.817 58.100 -0.572 0.000 1.149 95 Y CB 0.904 38.658 38.460 -1.177 0.000 1.171 95 Y HN 0.317 nan 8.280 nan 0.000 0.494 96 L N 3.414 124.502 121.223 -0.226 0.000 2.343 96 L HA 0.453 4.791 4.340 -0.004 0.000 0.275 96 L C 0.220 177.054 176.870 -0.059 0.000 1.056 96 L CA -0.553 54.080 54.840 -0.346 0.000 0.804 96 L CB 0.808 42.484 42.059 -0.639 0.000 1.203 96 L HN 0.768 nan 8.230 nan 0.000 0.440 97 c N -0.105 118.466 118.600 -0.048 0.000 3.017 97 c HA 0.599 5.167 4.570 -0.004 0.000 0.380 97 c C 2.000 176.146 174.090 0.094 0.000 1.583 97 c CA -0.032 56.358 56.329 0.102 0.000 1.616 97 c CB 1.166 43.750 42.510 0.124 0.000 2.145 97 c HN 0.995 nan 8.230 nan 0.000 0.466 98 G N 0.474 109.353 108.800 0.132 0.000 2.476 98 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.218 98 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.218 98 G C 1.638 176.545 174.900 0.012 0.000 1.164 98 G CA 1.404 46.599 45.100 0.158 0.000 0.768 98 G HN 1.017 nan 8.290 nan 0.000 0.560 99 A N 0.059 122.749 122.820 -0.216 0.000 2.019 99 A HA 0.071 4.389 4.320 -0.004 0.000 0.219 99 A C 2.130 179.425 177.584 -0.482 0.000 1.164 99 A CA 1.494 53.211 52.037 -0.534 0.000 0.644 99 A CB -0.512 17.764 19.000 -1.206 0.000 0.805 99 A HN 0.412 nan 8.150 nan 0.000 0.449 100 F N -0.531 119.111 119.950 -0.512 0.000 2.126 100 F HA -0.212 4.317 4.527 0.002 0.000 0.299 100 F C 1.820 177.327 175.800 -0.488 0.000 1.096 100 F CA 1.840 59.548 58.000 -0.486 0.000 1.255 100 F CB -0.398 38.130 39.000 -0.787 0.000 0.997 100 F HN 0.443 nan 8.300 nan 0.000 0.479 101 W N 0.439 121.777 121.300 0.064 0.000 2.519 101 W HA 0.003 4.662 4.660 -0.001 0.000 0.266 101 W C 2.158 178.629 176.519 -0.080 0.000 1.253 101 W CA 0.445 57.778 57.345 -0.020 0.000 1.274 101 W CB -0.350 29.137 29.460 0.044 0.000 1.114 101 W HN -0.139 nan 8.180 nan 0.000 0.596 102 K N 0.236 120.664 120.400 0.047 0.000 2.262 102 K HA 0.170 4.488 4.320 -0.004 0.000 0.200 102 K C 1.154 177.743 176.600 -0.019 0.000 1.049 102 K CA 0.306 56.601 56.287 0.014 0.000 0.979 102 K CB -0.165 32.325 32.500 -0.018 0.000 0.773 102 K HN -0.040 nan 8.250 nan 0.000 0.474 103 A N 3.557 126.339 122.820 -0.063 0.000 2.407 103 A HA 0.192 4.510 4.320 -0.004 0.000 0.248 103 A C -2.187 175.340 177.584 -0.095 0.000 1.082 103 A CA -1.175 50.848 52.037 -0.023 0.000 0.785 103 A CB -0.176 18.866 19.000 0.069 0.000 1.020 103 A HN 0.003 nan 8.150 nan 0.000 0.489 104 P HA 0.134 nan 4.420 nan 0.000 0.274 104 P C 0.664 177.897 177.300 -0.113 0.000 1.237 104 P CA -0.100 62.962 63.100 -0.064 0.000 0.793 104 P CB 0.530 32.214 31.700 -0.027 0.000 0.977 105 T N -0.362 114.124 114.554 -0.112 0.000 2.652 105 T HA -0.064 4.283 4.350 -0.004 0.000 0.267 105 T C 1.061 175.680 174.700 -0.135 0.000 1.039 105 T CA 1.977 63.992 62.100 -0.141 0.000 1.153 105 T CB -0.668 68.132 68.868 -0.113 0.000 0.863 105 T HN 0.732 nan 8.240 nan 0.000 0.428 106 T N -1.610 112.888 114.554 -0.094 0.000 2.930 106 T HA 0.691 5.039 4.350 -0.004 0.000 0.290 106 T C 0.182 174.905 174.700 0.038 0.000 1.052 106 T CA -0.195 61.874 62.100 -0.051 0.000 1.017 106 T CB 2.291 71.097 68.868 -0.102 0.000 1.137 106 T HN 0.666 nan 8.240 nan 0.000 0.511 107 G N 0.471 109.356 108.800 0.142 0.000 2.352 107 G HA2 0.141 4.099 3.960 -0.004 0.000 0.324 107 G HA3 0.141 4.099 3.960 -0.004 0.000 0.324 107 G C -0.449 174.486 174.900 0.058 0.000 1.249 107 G CA -0.493 44.657 45.100 0.083 0.000 1.053 107 G HN 1.004 nan 8.290 nan 0.000 0.492 108 T N 1.587 116.159 114.554 0.029 0.000 2.870 108 T HA 0.451 4.799 4.350 -0.004 0.000 0.300 108 T C 0.189 174.902 174.700 0.022 0.000 0.989 108 T CA 1.232 63.350 62.100 0.030 0.000 1.139 108 T CB 0.563 69.441 68.868 0.017 0.000 0.920 108 T HN 0.863 nan 8.240 nan 0.000 0.537 109 D N 1.666 122.062 120.400 -0.007 0.000 2.689 109 D HA -0.141 4.497 4.640 -0.004 0.000 0.237 109 D C 0.522 176.758 176.300 -0.107 0.000 1.148 109 D CA 1.013 54.915 54.000 -0.164 0.000 0.656 109 D CB -1.285 39.453 40.800 -0.103 0.000 1.050 109 D HN 0.659 nan 8.370 nan 0.000 0.426 110 S N -1.649 114.009 115.700 -0.070 0.000 2.707 110 S HA 0.367 4.835 4.470 -0.004 0.000 0.276 110 S C 1.416 175.965 174.600 -0.085 0.000 1.179 110 S CA -0.685 57.489 58.200 -0.043 0.000 0.992 110 S CB 1.843 65.049 63.200 0.011 0.000 1.030 110 S HN 0.157 nan 8.310 nan 0.000 0.554 111 Q N 0.260 119.938 119.800 -0.205 0.000 2.050 111 Q HA -0.097 4.240 4.340 -0.004 0.000 0.202 111 Q C 2.512 178.517 176.000 0.008 0.000 0.980 111 Q CA 1.562 57.150 55.803 -0.359 0.000 0.840 111 Q CB -0.646 27.657 28.738 -0.725 0.000 0.898 111 Q HN 0.893 nan 8.270 nan 0.000 0.424 112 A N 0.944 123.746 122.820 -0.029 0.000 1.902 112 A HA -0.102 4.215 4.320 -0.004 0.000 0.217 112 A C 2.301 179.996 177.584 0.185 0.000 1.181 112 A CA 1.629 53.670 52.037 0.007 0.000 0.623 112 A CB -1.155 17.673 19.000 -0.288 0.000 0.818 112 A HN 0.482 nan 8.150 nan 0.000 0.443 113 G N -1.268 107.665 108.800 0.222 0.000 2.422 113 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.218 113 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.218 113 G C 1.535 176.448 174.900 0.021 0.000 1.146 113 G CA 1.597 46.765 45.100 0.112 0.000 0.769 113 G HN 0.426 nan 8.290 nan 0.000 0.547 114 T N 1.344 115.910 114.554 0.020 0.000 2.788 114 T HA -0.019 4.329 4.350 -0.004 0.000 0.268 114 T C 2.397 177.193 174.700 0.161 0.000 1.044 114 T CA 0.776 62.891 62.100 0.025 0.000 1.139 114 T CB -0.163 68.807 68.868 0.170 0.000 0.867 114 T HN 0.161 nan 8.240 nan 0.000 0.454 115 L N 0.604 121.989 121.223 0.270 0.000 2.093 115 L HA -0.047 4.291 4.340 -0.004 0.000 0.208 115 L C 2.614 179.752 176.870 0.447 0.000 1.085 115 L CA 0.715 55.794 54.840 0.398 0.000 0.755 115 L CB -0.630 41.748 42.059 0.531 0.000 0.904 115 L HN 0.149 nan 8.230 nan 0.000 0.435 116 V N -0.520 119.587 119.914 0.322 0.000 2.343 116 V HA -0.332 3.785 4.120 -0.004 0.000 0.247 116 V C 2.411 178.573 176.094 0.113 0.000 1.051 116 V CA 2.109 64.574 62.300 0.276 0.000 1.036 116 V CB -0.686 31.259 31.823 0.203 0.000 0.654 116 V HN 0.529 nan 8.190 nan 0.000 0.451 117 H N 0.240 119.266 119.070 -0.073 0.000 2.267 117 H HA -0.166 4.387 4.556 -0.005 0.000 0.297 117 H C 2.397 177.540 175.328 -0.308 0.000 1.080 117 H CA 2.026 57.931 56.048 -0.239 0.000 1.278 117 H CB 0.177 29.792 29.762 -0.246 0.000 1.365 117 H HN 0.299 nan 8.280 nan 0.000 0.489 118 E N 0.034 120.293 120.200 0.099 0.000 2.077 118 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 118 E C 2.490 178.859 176.600 -0.384 0.000 0.989 118 E CA 1.061 57.428 56.400 -0.055 0.000 0.800 118 E CB -0.635 29.026 29.700 -0.065 0.000 0.746 118 E HN 0.399 nan 8.360 nan 0.000 0.452 119 S N 1.021 116.617 115.700 -0.173 0.000 2.368 119 S HA -0.164 4.304 4.470 -0.004 0.000 0.225 119 S C 2.129 176.645 174.600 -0.141 0.000 1.030 119 S CA 1.881 60.016 58.200 -0.109 0.000 0.999 119 S CB -0.215 63.140 63.200 0.258 0.000 0.844 119 S HN 0.362 nan 8.310 nan 0.000 0.459 120 S N 0.043 115.594 115.700 -0.248 0.000 2.442 120 S HA -0.119 4.349 4.470 -0.004 0.000 0.236 120 S C 1.733 176.080 174.600 -0.421 0.000 1.007 120 S CA 0.953 58.901 58.200 -0.419 0.000 0.965 120 S CB -0.808 61.975 63.200 -0.695 0.000 0.773 120 S HN 0.679 nan 8.310 nan 0.000 0.504 121 H N 0.612 119.444 119.070 -0.397 0.000 2.428 121 H HA 0.269 4.823 4.556 -0.003 0.000 0.296 121 H C 0.051 175.253 175.328 -0.210 0.000 1.062 121 H CA -0.168 55.673 56.048 -0.345 0.000 1.350 121 H CB -0.525 29.021 29.762 -0.359 0.000 1.403 121 H HN 0.496 nan 8.280 nan 0.000 0.533 122 F N 1.223 121.194 119.950 0.034 0.000 2.608 122 F HA -0.119 4.407 4.527 -0.001 0.000 0.380 122 F C 1.952 177.765 175.800 0.020 0.000 1.083 122 F CA -0.155 57.879 58.000 0.056 0.000 1.266 122 F CB 0.765 39.861 39.000 0.161 0.000 1.076 122 F HN -0.005 nan 8.300 nan 0.000 0.574 123 T N 1.997 116.691 114.554 0.233 0.000 2.699 123 T HA -0.283 4.065 4.350 -0.004 0.000 0.268 123 T C 2.163 176.896 174.700 0.056 0.000 1.036 123 T CA 1.564 63.722 62.100 0.097 0.000 1.147 123 T CB -0.258 68.654 68.868 0.074 0.000 0.862 123 T HN 0.547 nan 8.240 nan 0.000 0.446 124 R N 1.163 121.695 120.500 0.053 0.000 2.127 124 R HA -0.080 4.257 4.340 -0.004 0.000 0.238 124 R C 1.410 177.696 176.300 -0.023 0.000 1.134 124 R CA 1.361 57.416 56.100 -0.074 0.000 0.975 124 R CB -0.102 29.992 30.300 -0.344 0.000 0.865 124 R HN 0.300 nan 8.270 nan 0.000 0.447 125 N N -1.338 117.404 118.700 0.071 0.000 2.280 125 N HA 0.088 4.826 4.740 -0.004 0.000 0.192 125 N C 0.675 176.157 175.510 -0.046 0.000 1.109 125 N CA 1.002 54.083 53.050 0.051 0.000 0.855 125 N CB 1.545 40.104 38.487 0.120 0.000 0.974 125 N HN 0.491 nan 8.380 nan 0.000 0.482 126 G N -0.624 108.134 108.800 -0.070 0.000 2.551 126 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.186 126 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.186 126 G C 0.517 175.298 174.900 -0.198 0.000 1.002 126 G CA 0.106 45.111 45.100 -0.158 0.000 0.723 126 G HN 0.507 nan 8.290 nan 0.000 0.481 127 G N 0.944 109.648 108.800 -0.160 0.000 2.359 127 G HA2 0.151 4.108 3.960 -0.004 0.000 0.298 127 G HA3 0.151 4.108 3.960 -0.004 0.000 0.298 127 G C 0.570 175.390 174.900 -0.133 0.000 1.030 127 G CA 1.231 46.276 45.100 -0.091 0.000 1.149 127 G HN 2.173 nan 8.290 nan 0.000 0.512 128 T N -2.301 112.093 114.554 -0.266 0.000 2.856 128 T HA 0.603 4.951 4.350 -0.004 0.000 0.306 128 T C 0.573 175.241 174.700 -0.053 0.000 1.062 128 T CA 0.257 62.203 62.100 -0.256 0.000 1.083 128 T CB 1.916 70.461 68.868 -0.540 0.000 0.984 128 T HN 0.409 nan 8.240 nan 0.000 0.542 129 K N -0.332 119.990 120.400 -0.130 0.000 2.380 129 K HA 0.490 4.807 4.320 -0.004 0.000 0.243 129 K C -0.709 175.799 176.600 -0.153 0.000 1.071 129 K CA -0.882 55.267 56.287 -0.230 0.000 0.942 129 K CB 0.841 32.910 32.500 -0.719 0.000 1.324 129 K HN 0.590 nan 8.250 nan 0.000 0.517 130 D N 1.288 121.569 120.400 -0.197 0.000 2.483 130 D HA 0.144 4.782 4.640 -0.004 0.000 0.281 130 D C -0.005 176.266 176.300 -0.049 0.000 1.174 130 D CA 0.065 54.060 54.000 -0.007 0.000 0.938 130 D CB 0.145 41.016 40.800 0.119 0.000 1.002 130 D HN 0.465 nan 8.370 nan 0.000 0.501 131 Y N 0.526 120.902 120.300 0.127 0.000 2.420 131 Y HA 0.185 4.732 4.550 -0.006 0.000 0.292 131 Y C 1.299 177.279 175.900 0.133 0.000 1.119 131 Y CA 0.087 58.254 58.100 0.113 0.000 1.229 131 Y CB 0.719 39.240 38.460 0.101 0.000 1.026 131 Y HN 0.238 nan 8.280 nan 0.000 0.554 132 A N -0.883 122.118 122.820 0.302 0.000 2.520 132 A HA 0.526 4.843 4.320 -0.004 0.000 0.298 132 A C -2.243 175.528 177.584 0.312 0.000 1.051 132 A CA -0.480 51.723 52.037 0.276 0.000 0.690 132 A CB 0.729 19.879 19.000 0.250 0.000 1.281 132 A HN 0.162 nan 8.150 nan 0.000 0.402 133 Y N 1.558 121.963 120.300 0.175 0.000 2.376 133 Y HA 0.573 5.126 4.550 0.005 0.000 0.340 133 Y C 0.425 176.441 175.900 0.192 0.000 0.965 133 Y CA 0.708 58.916 58.100 0.179 0.000 1.078 133 Y CB 1.678 40.221 38.460 0.137 0.000 1.193 133 Y HN 2.136 nan 8.280 nan 0.000 0.452 134 G N 4.478 113.195 108.800 -0.138 0.000 2.690 134 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.686 134 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.686 134 G C -0.033 174.916 174.900 0.082 0.000 1.277 134 G CA -0.167 44.924 45.100 -0.016 0.000 0.799 134 G HN 0.749 nan 8.290 nan 0.000 0.613 135 Q N 0.310 119.983 119.800 -0.213 0.000 2.084 135 Q HA -0.109 4.228 4.340 -0.004 0.000 0.202 135 Q C 3.193 179.194 176.000 0.002 0.000 0.978 135 Q CA 2.399 58.025 55.803 -0.294 0.000 0.844 135 Q CB -0.192 28.282 28.738 -0.441 0.000 0.898 135 Q HN 1.092 nan 8.270 nan 0.000 0.426 136 A N 1.287 124.106 122.820 -0.002 0.000 1.865 136 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 136 A C 2.329 179.949 177.584 0.060 0.000 1.191 136 A CA 1.898 53.947 52.037 0.020 0.000 0.623 136 A CB -0.953 18.063 19.000 0.027 0.000 0.826 136 A HN 0.421 nan 8.150 nan 0.000 0.444 137 A N -0.394 122.489 122.820 0.104 0.000 1.933 137 A HA 0.171 4.488 4.320 -0.004 0.000 0.218 137 A C 2.508 180.186 177.584 0.157 0.000 1.175 137 A CA 2.153 54.270 52.037 0.133 0.000 0.628 137 A CB -1.024 18.082 19.000 0.176 0.000 0.814 137 A HN 1.102 nan 8.150 nan 0.000 0.444 138 A N -0.102 122.844 122.820 0.211 0.000 1.877 138 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 138 A C 2.127 179.842 177.584 0.219 0.000 1.186 138 A CA 1.862 54.072 52.037 0.289 0.000 0.620 138 A CB -0.441 18.847 19.000 0.480 0.000 0.822 138 A HN 0.538 nan 8.150 nan 0.000 0.443 139 K N -0.533 119.940 120.400 0.121 0.000 2.097 139 K HA -0.088 4.230 4.320 -0.004 0.000 0.205 139 K C 2.429 179.006 176.600 -0.038 0.000 1.050 139 K CA 1.287 57.529 56.287 -0.076 0.000 0.938 139 K CB -0.201 32.166 32.500 -0.223 0.000 0.718 139 K HN 0.456 nan 8.250 nan 0.000 0.442 140 S N 1.128 116.834 115.700 0.009 0.000 2.383 140 S HA -0.113 4.355 4.470 -0.004 0.000 0.227 140 S C 1.919 176.538 174.600 0.032 0.000 1.026 140 S CA 0.763 58.972 58.200 0.014 0.000 0.981 140 S CB -0.122 63.096 63.200 0.030 0.000 0.818 140 S HN 0.215 nan 8.310 nan 0.000 0.472 141 L N 1.805 123.068 121.223 0.067 0.000 2.056 141 L HA 0.157 4.495 4.340 -0.004 0.000 0.207 141 L C 2.526 179.433 176.870 0.062 0.000 1.078 141 L CA 1.982 56.867 54.840 0.077 0.000 0.749 141 L CB -1.167 40.970 42.059 0.130 0.000 0.901 141 L HN 0.328 nan 8.230 nan 0.000 0.433 142 A N -1.624 121.232 122.820 0.060 0.000 1.908 142 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 142 A C 2.265 179.859 177.584 0.017 0.000 1.181 142 A CA 2.392 54.453 52.037 0.040 0.000 0.627 142 A CB -1.164 17.828 19.000 -0.014 0.000 0.818 142 A HN 0.507 nan 8.150 nan 0.000 0.445 143 T N -0.364 114.186 114.554 -0.006 0.000 2.812 143 T HA -0.024 4.324 4.350 -0.004 0.000 0.264 143 T C 1.932 176.636 174.700 0.006 0.000 1.042 143 T CA 1.671 63.766 62.100 -0.007 0.000 1.140 143 T CB -0.216 68.637 68.868 -0.026 0.000 0.870 143 T HN 0.421 nan 8.240 nan 0.000 0.445 144 M N 0.286 119.891 119.600 0.009 0.000 2.394 144 M HA 0.121 4.599 4.480 -0.004 0.000 0.266 144 M C 0.331 176.635 176.300 0.007 0.000 1.098 144 M CA 0.859 56.164 55.300 0.009 0.000 1.149 144 M CB 0.488 33.094 32.600 0.010 0.000 1.369 144 M HN -0.037 nan 8.290 nan 0.000 0.450 145 D N -0.725 119.680 120.400 0.009 0.000 2.586 145 D HA 0.224 4.862 4.640 -0.004 0.000 0.254 145 D C -2.256 174.050 176.300 0.011 0.000 1.248 145 D CA -1.585 52.412 54.000 -0.005 0.000 0.843 145 D CB 0.893 41.671 40.800 -0.036 0.000 1.332 145 D HN -0.150 nan 8.370 nan 0.000 0.523 146 P HA -0.128 nan 4.420 nan 0.000 0.216 146 P C 1.026 178.356 177.300 0.049 0.000 1.150 146 P CA 0.972 64.107 63.100 0.057 0.000 0.843 146 P CB 0.449 32.186 31.700 0.062 0.000 0.787 147 D N -0.672 119.737 120.400 0.015 0.000 2.133 147 D HA -0.199 4.439 4.640 -0.004 0.000 0.195 147 D C 1.681 177.983 176.300 0.002 0.000 0.997 147 D CA 1.358 55.359 54.000 0.002 0.000 0.840 147 D CB -0.061 40.726 40.800 -0.022 0.000 0.947 147 D HN -0.057 nan 8.370 nan 0.000 0.452 148 K N -0.010 120.360 120.400 -0.050 0.000 2.262 148 K HA 0.187 4.505 4.320 -0.004 0.000 0.200 148 K C 2.042 178.729 176.600 0.145 0.000 1.049 148 K CA 0.763 56.990 56.287 -0.100 0.000 0.979 148 K CB -0.399 31.833 32.500 -0.447 0.000 0.773 148 K HN 0.185 nan 8.250 nan 0.000 0.474 149 A N 1.813 124.721 122.820 0.146 0.000 1.883 149 A HA -0.141 4.177 4.320 -0.004 0.000 0.217 149 A C 2.231 180.020 177.584 0.342 0.000 1.186 149 A CA 2.102 54.286 52.037 0.245 0.000 0.624 149 A CB -0.885 18.240 19.000 0.209 0.000 0.822 149 A HN 0.147 nan 8.150 nan 0.000 0.444 150 V N -4.206 115.845 119.914 0.229 0.000 3.444 150 V HA 0.026 4.143 4.120 -0.004 0.000 0.271 150 V C 1.413 177.703 176.094 0.327 0.000 1.188 150 V CA 1.413 63.772 62.300 0.099 0.000 1.168 150 V CB -0.488 31.263 31.823 -0.119 0.000 0.810 150 V HN 0.409 nan 8.190 nan 0.000 0.500 151 M N 0.829 120.639 119.600 0.349 0.000 2.347 151 M HA 0.425 4.902 4.480 -0.004 0.000 0.302 151 M C 0.124 176.594 176.300 0.283 0.000 1.051 151 M CA -0.003 55.502 55.300 0.343 0.000 0.988 151 M CB -0.328 32.484 32.600 0.354 0.000 1.475 151 M HN 0.528 nan 8.290 nan 0.000 0.530 152 N N 0.472 119.373 118.700 0.335 0.000 2.408 152 N HA 0.510 5.248 4.740 -0.004 0.000 0.280 152 N C 0.823 176.369 175.510 0.061 0.000 1.002 152 N CA 0.103 53.278 53.050 0.207 0.000 0.907 152 N CB 1.556 40.226 38.487 0.304 0.000 1.161 152 N HN 0.122 nan 8.380 nan 0.000 0.488 153 A N 3.009 125.632 122.820 -0.330 0.000 1.908 153 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 153 A C 1.625 178.867 177.584 -0.570 0.000 1.181 153 A CA 1.712 53.273 52.037 -0.794 0.000 0.627 153 A CB -0.562 17.398 19.000 -1.733 0.000 0.818 153 A HN 0.769 nan 8.150 nan 0.000 0.445 154 D N -0.430 119.777 120.400 -0.321 0.000 2.178 154 D HA -0.102 4.536 4.640 -0.004 0.000 0.201 154 D C 1.672 177.853 176.300 -0.198 0.000 0.980 154 D CA 1.226 55.113 54.000 -0.189 0.000 0.842 154 D CB -0.378 40.418 40.800 -0.006 0.000 0.948 154 D HN 0.540 nan 8.370 nan 0.000 0.472 155 N N -0.970 117.769 118.700 0.064 0.000 2.244 155 N HA -0.110 4.627 4.740 -0.004 0.000 0.183 155 N C 1.337 176.841 175.510 -0.009 0.000 1.016 155 N CA 0.835 53.952 53.050 0.112 0.000 0.866 155 N CB -0.036 38.609 38.487 0.263 0.000 0.980 155 N HN 0.318 nan 8.380 nan 0.000 0.430 156 H N -0.026 119.066 119.070 0.037 0.000 2.363 156 H HA 0.016 4.569 4.556 -0.005 0.000 0.301 156 H C 1.876 177.206 175.328 0.004 0.000 1.074 156 H CA 1.172 57.337 56.048 0.194 0.000 1.354 156 H CB -0.100 29.684 29.762 0.036 0.000 1.397 156 H HN 0.314 nan 8.280 nan 0.000 0.516 157 E N 0.305 120.426 120.200 -0.133 0.000 2.038 157 E HA -0.233 4.115 4.350 -0.004 0.000 0.195 157 E C 1.460 177.735 176.600 -0.543 0.000 1.000 157 E CA 1.398 57.593 56.400 -0.342 0.000 0.803 157 E CB -0.241 29.152 29.700 -0.511 0.000 0.750 157 E HN 0.616 nan 8.360 nan 0.000 0.448 158 Y N -0.893 119.046 120.300 -0.602 0.000 2.293 158 Y HA -0.173 4.382 4.550 0.009 0.000 0.291 158 Y C 2.153 177.233 175.900 -1.367 0.000 1.137 158 Y CA 0.655 58.072 58.100 -1.140 0.000 1.202 158 Y CB -0.192 37.155 38.460 -1.855 0.000 0.990 158 Y HN 0.205 nan 8.280 nan 0.000 0.537 159 F N 0.348 119.637 119.950 -1.103 0.000 2.146 159 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 159 F C 2.306 177.824 175.800 -0.471 0.000 1.096 159 F CA 1.594 59.139 58.000 -0.758 0.000 1.275 159 F CB -0.456 38.260 39.000 -0.474 0.000 1.008 159 F HN -0.180 nan 8.300 nan 0.000 0.480 160 S N 0.236 115.731 115.700 -0.342 0.000 2.355 160 S HA -0.177 4.291 4.470 -0.004 0.000 0.222 160 S C 1.820 175.890 174.600 -0.883 0.000 1.031 160 S CA 1.457 59.363 58.200 -0.490 0.000 0.993 160 S CB -0.420 62.652 63.200 -0.213 0.000 0.859 160 S HN 0.483 nan 8.310 nan 0.000 0.453 161 E N 1.258 120.948 120.200 -0.851 0.000 2.085 161 E HA -0.145 4.203 4.350 -0.004 0.000 0.194 161 E C 0.511 176.831 176.600 -0.468 0.000 0.994 161 E CA 0.478 56.415 56.400 -0.772 0.000 0.801 161 E CB -0.291 29.180 29.700 -0.383 0.000 0.743 161 E HN 0.538 nan 8.360 nan 0.000 0.453 162 N N 1.305 119.754 118.700 -0.419 0.000 2.688 162 N HA -0.209 4.529 4.740 -0.004 0.000 0.258 162 N C -1.153 174.280 175.510 -0.128 0.000 1.016 162 N CA 0.086 52.975 53.050 -0.269 0.000 0.747 162 N CB -1.081 37.182 38.487 -0.372 0.000 0.895 162 N HN 0.214 nan 8.380 nan 0.000 0.543 163 N N 1.414 120.071 118.700 -0.071 0.000 2.519 163 N HA 0.334 5.071 4.740 -0.004 0.000 0.286 163 N C -2.851 172.663 175.510 0.006 0.000 1.079 163 N CA -1.338 51.695 53.050 -0.028 0.000 0.878 163 N CB 1.432 39.903 38.487 -0.026 0.000 1.375 163 N HN 0.038 nan 8.380 nan 0.000 0.514 164 P HA 0.123 nan 4.420 nan 0.000 0.269 164 P C -0.709 176.588 177.300 -0.005 0.000 1.215 164 P CA -0.319 62.781 63.100 -0.000 0.000 0.780 164 P CB 0.612 32.310 31.700 -0.003 0.000 0.898 165 A N 2.176 124.984 122.820 -0.020 0.000 2.445 165 A HA 0.129 4.447 4.320 -0.004 0.000 0.242 165 A C 0.686 178.252 177.584 -0.030 0.000 1.075 165 A CA 0.372 52.387 52.037 -0.037 0.000 0.777 165 A CB 0.093 19.075 19.000 -0.031 0.000 1.013 165 A HN 0.679 nan 8.150 nan 0.000 0.493 166 Q N 0.403 120.174 119.800 -0.048 0.000 2.379 166 Q HA 0.229 4.567 4.340 -0.004 0.000 0.184 166 Q C 0.309 176.297 176.000 -0.020 0.000 0.663 166 Q CA 0.340 56.123 55.803 -0.033 0.000 0.870 166 Q CB 0.375 29.092 28.738 -0.035 0.000 1.238 166 Q HN 0.896 nan 8.270 nan 0.000 0.475 167 S N 0.000 115.658 115.700 -0.070 0.000 2.498 167 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 167 S CA 0.000 58.230 58.200 0.050 0.000 1.107 167 S CB 0.000 63.297 63.200 0.162 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517