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 1cvj_1_D DATA FIRST_RESID 11 DATA SEQUENCE ASLYVGDLHP DVTEAMLYEK FSPAGPILSI RVCRDMITRR SLGYAYVNFQ DATA SEQUENCE QPADAERALD TMNFDVIKGK PVRIMWSQRD PSLRKSGVGN IFIKNLDKSI DATA SEQUENCE DNKALYDTFS AFGNILSCKV VCXXXXSKGY GFVHFETQEA AERAIEKMNG DATA SEQUENCE MLLNDRKVFV GRFKS 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.790 177.584 0.343 0.000 1.274 11 A CA 0.000 52.245 52.037 0.347 0.000 0.836 11 A CB 0.000 19.150 19.000 0.249 0.000 0.831 12 S N 0.617 116.521 115.700 0.340 0.000 2.489 12 S HA 0.799 5.269 4.470 -0.000 0.000 0.291 12 S C -0.321 174.450 174.600 0.285 0.000 1.151 12 S CA -0.264 58.103 58.200 0.279 0.000 1.082 12 S CB 1.283 64.619 63.200 0.227 0.000 1.019 12 S HN 0.409 nan 8.310 nan 0.000 0.492 13 L N 2.388 123.717 121.223 0.176 0.000 2.341 13 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 13 L C -1.145 175.784 176.870 0.099 0.000 1.009 13 L CA -1.033 53.841 54.840 0.056 0.000 0.819 13 L CB 1.565 43.534 42.059 -0.151 0.000 1.323 13 L HN 0.732 nan 8.230 nan 0.000 0.425 14 Y N 2.339 122.604 120.300 -0.058 0.000 2.369 14 Y HA 0.547 5.097 4.550 -0.000 0.000 0.337 14 Y C -0.847 174.972 175.900 -0.135 0.000 0.961 14 Y CA -0.817 57.207 58.100 -0.126 0.000 1.186 14 Y CB 1.602 40.011 38.460 -0.086 0.000 1.139 14 Y HN 0.254 nan 8.280 nan 0.000 0.494 15 V N 7.743 127.355 119.914 -0.504 0.000 2.328 15 V HA 0.866 4.986 4.120 -0.000 0.000 0.278 15 V C -0.027 175.706 176.094 -0.603 0.000 1.021 15 V CA 0.315 62.398 62.300 -0.362 0.000 0.838 15 V CB 0.257 31.943 31.823 -0.228 0.000 0.999 15 V HN 0.980 nan 8.190 nan 0.000 0.447 16 G N 3.493 112.007 108.800 -0.476 0.000 2.932 16 G HA2 0.554 4.514 3.960 -0.000 0.000 0.283 16 G HA3 0.554 4.514 3.960 -0.000 0.000 0.283 16 G C -0.445 174.436 174.900 -0.031 0.000 1.336 16 G CA -0.299 44.592 45.100 -0.348 0.000 1.056 16 G HN 0.768 nan 8.290 nan 0.000 0.522 17 D N -1.391 119.032 120.400 0.038 0.000 2.699 17 D HA -0.128 4.512 4.640 -0.000 0.000 0.239 17 D C -0.065 176.263 176.300 0.047 0.000 1.136 17 D CA 0.525 54.561 54.000 0.061 0.000 0.668 17 D CB -0.820 40.034 40.800 0.090 0.000 1.060 17 D HN 0.069 nan 8.370 nan 0.000 0.429 18 L N 0.863 122.102 121.223 0.027 0.000 2.375 18 L HA 0.225 4.565 4.340 -0.000 0.000 0.271 18 L C 0.973 177.886 176.870 0.071 0.000 1.107 18 L CA -0.240 54.625 54.840 0.043 0.000 0.806 18 L CB 0.918 42.980 42.059 0.004 0.000 1.146 18 L HN 0.178 nan 8.230 nan 0.000 0.447 19 H N 5.520 124.594 119.070 0.008 0.000 2.803 19 H HA 0.113 4.669 4.556 -0.000 0.000 0.330 19 H C -1.743 173.588 175.328 0.005 0.000 1.057 19 H CA -1.479 54.575 56.048 0.009 0.000 1.458 19 H CB 1.342 31.108 29.762 0.008 0.000 1.470 19 H HN 0.400 nan 8.280 nan 0.000 0.560 20 P HA -0.149 nan 4.420 nan 0.000 0.229 20 P C 0.196 177.561 177.300 0.108 0.000 1.147 20 P CA 1.079 64.141 63.100 -0.064 0.000 0.766 20 P CB 0.444 32.045 31.700 -0.164 0.000 0.775 21 D N -1.444 119.195 120.400 0.398 0.000 2.474 21 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 21 D C 0.328 176.703 176.300 0.125 0.000 1.120 21 D CA -0.019 54.127 54.000 0.242 0.000 0.836 21 D CB 0.596 41.534 40.800 0.230 0.000 1.019 21 D HN -0.027 nan 8.370 nan 0.000 0.507 22 V N 2.917 122.915 119.914 0.139 0.000 2.509 22 V HA 0.023 4.143 4.120 -0.000 0.000 0.297 22 V C 1.170 177.284 176.094 0.034 0.000 1.014 22 V CA 0.404 62.739 62.300 0.059 0.000 1.127 22 V CB 0.307 32.170 31.823 0.066 0.000 0.925 22 V HN 0.209 nan 8.190 nan 0.000 0.480 23 T N 1.248 115.815 114.554 0.021 0.000 2.912 23 T HA 0.356 4.706 4.350 -0.000 0.000 0.280 23 T C 0.937 175.647 174.700 0.016 0.000 0.989 23 T CA -0.680 61.428 62.100 0.013 0.000 0.995 23 T CB 1.368 70.241 68.868 0.009 0.000 1.077 23 T HN 0.640 nan 8.240 nan 0.000 0.531 24 E N 0.309 120.511 120.200 0.004 0.000 2.153 24 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 24 E C 2.389 179.018 176.600 0.049 0.000 0.988 24 E CA 1.002 57.407 56.400 0.009 0.000 0.811 24 E CB -0.354 29.337 29.700 -0.016 0.000 0.746 24 E HN 0.769 nan 8.360 nan 0.000 0.466 25 A N 1.202 124.044 122.820 0.038 0.000 1.877 25 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 25 A C 2.167 179.814 177.584 0.106 0.000 1.186 25 A CA 1.515 53.590 52.037 0.064 0.000 0.620 25 A CB -0.475 18.542 19.000 0.029 0.000 0.822 25 A HN 0.129 nan 8.150 nan 0.000 0.443 26 M N -0.692 118.948 119.600 0.066 0.000 2.117 26 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 26 M C 2.035 178.387 176.300 0.087 0.000 1.065 26 M CA 1.333 56.666 55.300 0.056 0.000 1.114 26 M CB -0.453 32.162 32.600 0.026 0.000 1.361 26 M HN 0.351 nan 8.290 nan 0.000 0.408 27 L N -1.605 119.694 121.223 0.127 0.000 2.141 27 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 27 L C 2.493 179.530 176.870 0.277 0.000 1.094 27 L CA 0.994 55.977 54.840 0.238 0.000 0.763 27 L CB -0.642 41.520 42.059 0.172 0.000 0.908 27 L HN 0.280 nan 8.230 nan 0.000 0.437 28 Y N 1.105 121.449 120.300 0.074 0.000 2.200 28 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 28 Y C 2.375 178.300 175.900 0.041 0.000 1.137 28 Y CA 1.588 59.710 58.100 0.037 0.000 1.163 28 Y CB -0.084 38.368 38.460 -0.014 0.000 0.988 28 Y HN 0.197 nan 8.280 nan 0.000 0.518 29 E N 0.016 120.220 120.200 0.007 0.000 2.058 29 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 29 E C 2.064 178.568 176.600 -0.161 0.000 0.997 29 E CA 1.474 57.821 56.400 -0.089 0.000 0.801 29 E CB -0.205 29.497 29.700 0.005 0.000 0.746 29 E HN 0.185 nan 8.360 nan 0.000 0.450 30 K N 0.917 121.240 120.400 -0.128 0.000 2.002 30 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 30 K C 1.648 178.012 176.600 -0.393 0.000 1.048 30 K CA 1.561 57.678 56.287 -0.283 0.000 0.930 30 K CB -0.379 31.898 32.500 -0.370 0.000 0.714 30 K HN 0.067 nan 8.250 nan 0.000 0.438 31 F N 0.056 119.936 119.950 -0.116 0.000 2.473 31 F HA 0.134 4.661 4.527 0.000 0.000 0.294 31 F C 2.545 178.273 175.800 -0.120 0.000 1.103 31 F CA 0.764 58.736 58.000 -0.047 0.000 1.442 31 F CB -0.644 38.357 39.000 0.002 0.000 1.097 31 F HN 0.050 nan 8.300 nan 0.000 0.547 32 S N 0.816 116.372 115.700 -0.240 0.000 2.392 32 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 32 S C -0.501 174.014 174.600 -0.142 0.000 1.041 32 S CA 1.697 59.646 58.200 -0.417 0.000 1.026 32 S CB -1.107 61.497 63.200 -0.992 0.000 0.845 32 S HN 0.128 nan 8.310 nan 0.000 0.465 33 P HA 0.022 nan 4.420 nan 0.000 0.221 33 P C 1.099 178.414 177.300 0.026 0.000 1.145 33 P CA 1.297 64.369 63.100 -0.046 0.000 0.795 33 P CB -0.169 31.486 31.700 -0.075 0.000 0.775 34 A N -1.351 121.539 122.820 0.116 0.000 2.206 34 A HA 0.440 4.760 4.320 -0.000 0.000 0.211 34 A C 1.178 178.890 177.584 0.213 0.000 1.158 34 A CA 1.171 53.303 52.037 0.158 0.000 0.761 34 A CB -0.775 18.356 19.000 0.218 0.000 0.801 34 A HN 0.337 nan 8.150 nan 0.000 0.473 35 G N -1.275 107.660 108.800 0.225 0.000 2.334 35 G HA2 0.210 4.170 3.960 -0.000 0.000 0.315 35 G HA3 0.210 4.170 3.960 -0.000 0.000 0.315 35 G C -3.327 171.685 174.900 0.186 0.000 1.284 35 G CA -0.457 44.761 45.100 0.198 0.000 0.985 35 G HN 0.087 nan 8.290 nan 0.000 0.504 36 P HA 0.359 nan 4.420 nan 0.000 0.267 36 P C -0.274 177.066 177.300 0.067 0.000 1.209 36 P CA 0.316 63.479 63.100 0.105 0.000 0.763 36 P CB 0.613 32.371 31.700 0.097 0.000 0.816 37 I N 4.083 124.635 120.570 -0.030 0.000 2.359 37 I HA 0.089 4.259 4.170 -0.000 0.000 0.294 37 I C 1.731 177.812 176.117 -0.061 0.000 0.987 37 I CA -0.727 60.465 61.300 -0.180 0.000 1.225 37 I CB 1.907 39.778 38.000 -0.215 0.000 1.366 37 I HN 0.248 nan 8.210 nan 0.000 0.466 38 L N 5.572 126.758 121.223 -0.062 0.000 2.095 38 L HA 0.091 4.431 4.340 -0.000 0.000 0.204 38 L C 0.622 177.469 176.870 -0.039 0.000 1.080 38 L CA 1.229 56.057 54.840 -0.019 0.000 0.759 38 L CB 0.085 42.151 42.059 0.013 0.000 0.914 38 L HN 0.828 nan 8.230 nan 0.000 0.439 39 S N -1.993 113.668 115.700 -0.065 0.000 2.633 39 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 39 S C -1.240 173.318 174.600 -0.070 0.000 1.112 39 S CA -1.056 57.109 58.200 -0.059 0.000 0.828 39 S CB 0.602 63.777 63.200 -0.042 0.000 1.086 39 S HN -0.050 nan 8.310 nan 0.000 0.461 40 I N 1.067 121.604 120.570 -0.054 0.000 2.619 40 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 40 I C -0.246 175.850 176.117 -0.034 0.000 1.100 40 I CA -0.426 60.843 61.300 -0.053 0.000 1.043 40 I CB 2.162 40.139 38.000 -0.039 0.000 1.239 40 I HN 0.944 nan 8.210 nan 0.000 0.420 41 R N 4.391 124.878 120.500 -0.022 0.000 2.533 41 R HA 0.644 4.984 4.340 -0.000 0.000 0.288 41 R C -2.091 174.163 176.300 -0.077 0.000 1.039 41 R CA -0.440 55.647 56.100 -0.021 0.000 0.909 41 R CB 2.476 32.794 30.300 0.030 0.000 1.195 41 R HN 0.429 nan 8.270 nan 0.000 0.438 42 V N 4.438 124.288 119.914 -0.107 0.000 2.394 42 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 42 V C 0.012 175.984 176.094 -0.203 0.000 1.031 42 V CA -0.632 61.561 62.300 -0.178 0.000 0.881 42 V CB 1.471 33.225 31.823 -0.115 0.000 0.982 42 V HN 0.824 nan 8.190 nan 0.000 0.451 43 C N 6.738 125.813 119.300 -0.375 0.000 2.499 43 C HA 0.556 5.016 4.460 -0.000 0.000 0.386 43 C C 0.718 175.604 174.990 -0.174 0.000 1.293 43 C CA -0.719 58.108 59.018 -0.320 0.000 1.884 43 C CB -0.738 26.621 27.740 -0.635 0.000 2.509 43 C HN 0.839 nan 8.230 nan 0.000 0.566 44 R N 1.129 121.581 120.500 -0.079 0.000 2.892 44 R HA 0.430 4.770 4.340 -0.000 0.000 0.265 44 R C -0.870 175.430 176.300 -0.000 0.000 1.025 44 R CA -0.800 55.280 56.100 -0.032 0.000 0.982 44 R CB 1.249 31.533 30.300 -0.028 0.000 1.185 44 R HN 0.719 nan 8.270 nan 0.000 0.484 45 D N 0.858 121.265 120.400 0.012 0.000 2.414 45 D HA -0.027 4.613 4.640 -0.000 0.000 0.242 45 D C 1.229 177.538 176.300 0.016 0.000 1.129 45 D CA -0.110 53.904 54.000 0.023 0.000 0.885 45 D CB 0.903 41.717 40.800 0.023 0.000 1.198 45 D HN 0.357 nan 8.370 nan 0.000 0.437 46 M N 3.765 123.378 119.600 0.020 0.000 2.894 46 M HA -0.240 4.240 4.480 -0.000 0.000 0.268 46 M C 1.523 177.829 176.300 0.010 0.000 1.054 46 M CA 2.105 57.414 55.300 0.015 0.000 1.062 46 M CB -0.331 32.279 32.600 0.018 0.000 1.242 46 M HN 0.715 nan 8.290 nan 0.000 0.508 47 I N -3.374 117.202 120.570 0.010 0.000 2.927 47 I HA 0.084 4.254 4.170 -0.000 0.000 0.268 47 I C 2.029 178.149 176.117 0.006 0.000 1.153 47 I CA 1.666 62.970 61.300 0.007 0.000 1.459 47 I CB -2.421 35.583 38.000 0.007 0.000 1.149 47 I HN 0.538 nan 8.210 nan 0.000 0.443 48 T N -1.270 113.289 114.554 0.008 0.000 3.055 48 T HA 0.061 4.411 4.350 -0.000 0.000 0.265 48 T C 1.156 175.859 174.700 0.005 0.000 1.111 48 T CA 0.263 62.367 62.100 0.007 0.000 1.118 48 T CB -0.145 68.728 68.868 0.009 0.000 0.909 48 T HN 0.370 nan 8.240 nan 0.000 0.501 49 R N 0.064 120.567 120.500 0.005 0.000 3.989 49 R HA -0.128 4.212 4.340 -0.000 0.000 0.377 49 R C 0.337 176.637 176.300 0.000 0.000 1.158 49 R CA 0.685 56.785 56.100 0.000 0.000 1.035 49 R CB -2.168 28.130 30.300 -0.002 0.000 1.557 49 R HN 0.627 nan 8.270 nan 0.000 0.551 50 R N 1.796 122.299 120.500 0.005 0.000 2.623 50 R HA 0.094 4.434 4.340 -0.000 0.000 0.271 50 R C 0.152 176.454 176.300 0.003 0.000 1.043 50 R CA 0.586 56.689 56.100 0.005 0.000 1.083 50 R CB 0.568 30.873 30.300 0.009 0.000 0.974 50 R HN 0.115 nan 8.270 nan 0.000 0.436 51 S N 3.519 119.218 115.700 -0.001 0.000 2.549 51 S HA 0.056 4.526 4.470 -0.000 0.000 0.283 51 S C 1.105 175.714 174.600 0.015 0.000 1.320 51 S CA -0.465 57.729 58.200 -0.009 0.000 1.058 51 S CB 0.413 63.607 63.200 -0.010 0.000 0.882 51 S HN 0.617 nan 8.310 nan 0.000 0.498 52 L N 4.745 125.982 121.223 0.024 0.000 2.672 52 L HA 0.233 4.573 4.340 -0.000 0.000 0.236 52 L C 1.851 178.850 176.870 0.214 0.000 1.186 52 L CA 0.268 55.187 54.840 0.132 0.000 0.977 52 L CB -1.077 41.119 42.059 0.228 0.000 1.203 52 L HN 1.089 nan 8.230 nan 0.000 0.448 53 G N 0.476 109.334 108.800 0.097 0.000 2.175 53 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 53 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 53 G C 0.095 175.066 174.900 0.119 0.000 0.979 53 G CA 0.995 46.150 45.100 0.092 0.000 0.663 53 G HN 0.607 nan 8.290 nan 0.000 0.533 54 Y N -3.023 117.179 120.300 -0.162 0.000 2.655 54 Y HA 0.815 5.365 4.550 -0.000 0.000 0.336 54 Y C -0.277 175.405 175.900 -0.363 0.000 1.154 54 Y CA -1.024 56.858 58.100 -0.363 0.000 1.055 54 Y CB 0.860 39.000 38.460 -0.533 0.000 1.295 54 Y HN 1.063 nan 8.280 nan 0.000 0.465 55 A N 0.772 123.255 122.820 -0.561 0.000 2.606 55 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 55 A C -2.526 174.737 177.584 -0.535 0.000 1.082 55 A CA -0.872 50.848 52.037 -0.529 0.000 0.685 55 A CB 1.062 19.881 19.000 -0.301 0.000 1.284 55 A HN 0.707 nan 8.150 nan 0.000 0.408 56 Y N -0.223 119.975 120.300 -0.170 0.000 2.387 56 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 56 Y C 0.038 175.844 175.900 -0.156 0.000 1.067 56 Y CA -0.575 57.469 58.100 -0.093 0.000 1.114 56 Y CB 2.220 40.663 38.460 -0.028 0.000 1.208 56 Y HN 0.383 nan 8.280 nan 0.000 0.458 57 V N 3.562 123.464 119.914 -0.021 0.000 2.482 57 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 57 V C -1.294 174.788 176.094 -0.019 0.000 1.026 57 V CA -1.217 60.986 62.300 -0.161 0.000 0.856 57 V CB 1.511 33.060 31.823 -0.457 0.000 1.001 57 V HN 0.783 nan 8.190 nan 0.000 0.424 58 N N 4.924 123.600 118.700 -0.040 0.000 2.446 58 N HA 0.657 5.397 4.740 -0.000 0.000 0.265 58 N C -1.020 174.491 175.510 0.002 0.000 0.975 58 N CA -0.451 52.637 53.050 0.064 0.000 0.928 58 N CB 1.444 39.961 38.487 0.050 0.000 1.160 58 N HN 0.415 nan 8.380 nan 0.000 0.495 59 F N 0.851 120.817 119.950 0.027 0.000 2.370 59 F HA 0.233 4.760 4.527 -0.000 0.000 0.324 59 F C 1.923 177.752 175.800 0.049 0.000 1.116 59 F CA -0.434 57.589 58.000 0.039 0.000 1.123 59 F CB 1.060 40.083 39.000 0.039 0.000 1.238 59 F HN 0.443 nan 8.300 nan 0.000 0.536 60 Q N -0.236 119.699 119.800 0.225 0.000 2.311 60 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 60 Q C -0.364 175.728 176.000 0.153 0.000 0.954 60 Q CA 0.703 56.593 55.803 0.144 0.000 0.885 60 Q CB 0.158 28.959 28.738 0.104 0.000 0.963 60 Q HN 0.462 nan 8.270 nan 0.000 0.471 61 Q N 0.601 120.523 119.800 0.203 0.000 2.325 61 Q HA 0.189 4.529 4.340 -0.000 0.000 0.270 61 Q C -1.983 174.098 176.000 0.135 0.000 1.020 61 Q CA -2.048 53.840 55.803 0.142 0.000 0.785 61 Q CB 1.662 30.468 28.738 0.113 0.000 1.259 61 Q HN -0.037 nan 8.270 nan 0.000 0.452 62 P HA -0.180 nan 4.420 nan 0.000 0.218 62 P C 0.918 178.292 177.300 0.123 0.000 1.149 62 P CA 1.384 64.579 63.100 0.160 0.000 0.817 62 P CB 0.333 32.107 31.700 0.124 0.000 0.785 63 A N 0.732 123.593 122.820 0.068 0.000 1.948 63 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 63 A C 2.037 179.596 177.584 -0.041 0.000 1.177 63 A CA 2.171 54.229 52.037 0.035 0.000 0.636 63 A CB -1.199 17.819 19.000 0.030 0.000 0.815 63 A HN 0.113 nan 8.150 nan 0.000 0.449 64 D N -0.314 120.026 120.400 -0.100 0.000 2.137 64 D HA 0.071 4.711 4.640 -0.000 0.000 0.202 64 D C 2.297 178.148 176.300 -0.748 0.000 0.970 64 D CA 1.262 55.084 54.000 -0.296 0.000 0.837 64 D CB -0.495 40.221 40.800 -0.140 0.000 0.981 64 D HN 0.402 nan 8.370 nan 0.000 0.475 65 A N 1.297 123.674 122.820 -0.738 0.000 1.917 65 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 65 A C 2.114 179.320 177.584 -0.630 0.000 1.182 65 A CA 2.025 53.562 52.037 -0.835 0.000 0.633 65 A CB -0.657 18.238 19.000 -0.174 0.000 0.819 65 A HN 0.313 nan 8.150 nan 0.000 0.448 66 E N -0.491 119.534 120.200 -0.290 0.000 2.106 66 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 66 E C 2.229 178.711 176.600 -0.197 0.000 0.984 66 E CA 1.084 57.381 56.400 -0.173 0.000 0.806 66 E CB -0.157 29.687 29.700 0.239 0.000 0.750 66 E HN 0.608 nan 8.360 nan 0.000 0.458 67 R N 0.229 120.609 120.500 -0.200 0.000 2.081 67 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 67 R C 2.190 178.381 176.300 -0.182 0.000 1.131 67 R CA 1.542 57.547 56.100 -0.158 0.000 0.960 67 R CB -0.353 29.863 30.300 -0.140 0.000 0.856 67 R HN 0.209 nan 8.270 nan 0.000 0.436 68 A N 0.904 123.566 122.820 -0.264 0.000 2.015 68 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 68 A C 2.111 179.613 177.584 -0.137 0.000 1.163 68 A CA 1.014 52.970 52.037 -0.134 0.000 0.646 68 A CB -0.498 18.512 19.000 0.017 0.000 0.806 68 A HN 0.483 nan 8.150 nan 0.000 0.448 69 L N -0.767 120.299 121.223 -0.262 0.000 2.027 69 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 69 L C 1.037 177.758 176.870 -0.249 0.000 1.074 69 L CA 1.984 56.638 54.840 -0.310 0.000 0.745 69 L CB -0.092 41.662 42.059 -0.508 0.000 0.898 69 L HN 0.326 nan 8.230 nan 0.000 0.433 70 D N -1.126 119.168 120.400 -0.178 0.000 2.889 70 D HA 0.096 4.736 4.640 -0.000 0.000 0.243 70 D C 0.280 176.513 176.300 -0.111 0.000 1.270 70 D CA 0.246 54.170 54.000 -0.126 0.000 0.838 70 D CB 0.242 41.017 40.800 -0.040 0.000 1.040 70 D HN 0.182 nan 8.370 nan 0.000 0.480 71 T N -1.102 113.368 114.554 -0.141 0.000 3.418 71 T HA 0.088 4.438 4.350 -0.000 0.000 0.282 71 T C 1.018 175.638 174.700 -0.133 0.000 0.863 71 T CA -0.082 61.951 62.100 -0.111 0.000 0.823 71 T CB 0.138 68.952 68.868 -0.090 0.000 1.239 71 T HN 0.123 nan 8.240 nan 0.000 0.766 72 M N 0.256 119.754 119.600 -0.169 0.000 2.268 72 M HA 0.336 4.816 4.480 -0.000 0.000 0.355 72 M C 0.192 176.364 176.300 -0.213 0.000 0.938 72 M CA -0.301 54.880 55.300 -0.198 0.000 1.025 72 M CB 0.552 32.988 32.600 -0.274 0.000 1.773 72 M HN -0.059 nan 8.290 nan 0.000 0.613 73 N N 1.026 119.544 118.700 -0.303 0.000 2.374 73 N HA 0.027 4.767 4.740 -0.000 0.000 0.241 73 N C 0.584 175.848 175.510 -0.409 0.000 1.262 73 N CA 1.093 53.816 53.050 -0.544 0.000 0.880 73 N CB 0.312 38.204 38.487 -0.993 0.000 1.105 73 N HN 0.332 nan 8.380 nan 0.000 0.438 74 F N -2.559 117.346 119.950 -0.074 0.000 2.700 74 F HA -0.409 4.118 4.527 0.000 0.000 0.511 74 F C 0.504 176.272 175.800 -0.053 0.000 0.534 74 F CA 1.097 59.063 58.000 -0.057 0.000 0.872 74 F CB -1.562 37.396 39.000 -0.070 0.000 1.625 74 F HN 0.465 nan 8.300 nan 0.000 0.264 75 D N 2.208 122.646 120.400 0.062 0.000 2.389 75 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 75 D C 0.326 176.622 176.300 -0.008 0.000 1.128 75 D CA -0.272 53.736 54.000 0.012 0.000 0.884 75 D CB 0.959 41.731 40.800 -0.046 0.000 1.194 75 D HN 0.063 nan 8.370 nan 0.000 0.441 76 V N 2.045 121.960 119.914 0.001 0.000 3.367 76 V HA 0.101 4.221 4.120 -0.000 0.000 0.304 76 V C 0.824 176.902 176.094 -0.026 0.000 1.131 76 V CA 0.116 62.415 62.300 -0.001 0.000 1.233 76 V CB -0.269 31.554 31.823 -0.001 0.000 1.021 76 V HN 0.583 nan 8.190 nan 0.000 0.497 77 I N 1.162 121.725 120.570 -0.012 0.000 2.715 77 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 77 I C 0.057 176.158 176.117 -0.027 0.000 1.371 77 I CA -0.865 60.422 61.300 -0.023 0.000 1.056 77 I CB 1.926 39.924 38.000 -0.003 0.000 1.339 77 I HN 0.626 nan 8.210 nan 0.000 0.425 78 K N 4.191 124.543 120.400 -0.080 0.000 3.177 78 K HA -0.285 4.035 4.320 -0.000 0.000 0.266 78 K C 0.980 177.504 176.600 -0.127 0.000 0.937 78 K CA 0.912 57.091 56.287 -0.180 0.000 0.702 78 K CB -1.111 31.169 32.500 -0.365 0.000 1.365 78 K HN 1.245 nan 8.250 nan 0.000 0.466 79 G N -0.826 107.949 108.800 -0.041 0.000 2.383 79 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.229 79 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.229 79 G C -0.100 174.830 174.900 0.050 0.000 1.089 79 G CA 0.638 45.746 45.100 0.012 0.000 0.640 79 G HN 0.264 nan 8.290 nan 0.000 0.510 80 K N 2.493 122.942 120.400 0.083 0.000 2.130 80 K HA 0.599 4.919 4.320 -0.000 0.000 0.268 80 K C -2.353 174.289 176.600 0.069 0.000 0.983 80 K CA -2.225 54.113 56.287 0.086 0.000 0.893 80 K CB 1.760 34.328 32.500 0.115 0.000 1.066 80 K HN 0.215 nan 8.250 nan 0.000 0.450 81 P HA 0.056 nan 4.420 nan 0.000 0.281 81 P C -0.379 176.985 177.300 0.107 0.000 1.252 81 P CA -0.619 62.536 63.100 0.091 0.000 0.778 81 P CB 0.920 32.690 31.700 0.117 0.000 0.895 82 V N 1.871 121.832 119.914 0.078 0.000 2.775 82 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 82 V C 0.419 176.539 176.094 0.044 0.000 1.062 82 V CA -0.559 61.776 62.300 0.058 0.000 1.063 82 V CB 0.612 32.468 31.823 0.053 0.000 0.994 82 V HN 0.524 nan 8.190 nan 0.000 0.483 83 R N 3.709 124.233 120.500 0.040 0.000 2.310 83 R HA 0.613 4.953 4.340 -0.000 0.000 0.316 83 R C -0.965 175.336 176.300 0.002 0.000 1.004 83 R CA -0.572 55.544 56.100 0.027 0.000 0.900 83 R CB 0.775 31.167 30.300 0.154 0.000 1.152 83 R HN 0.890 nan 8.270 nan 0.000 0.513 84 I N 5.844 126.333 120.570 -0.135 0.000 2.488 84 I HA 0.464 4.634 4.170 -0.000 0.000 0.299 84 I C 0.113 176.166 176.117 -0.107 0.000 0.984 84 I CA -0.810 60.430 61.300 -0.100 0.000 1.250 84 I CB 1.630 39.536 38.000 -0.157 0.000 1.389 84 I HN 0.605 nan 8.210 nan 0.000 0.488 85 M N 2.765 122.334 119.600 -0.052 0.000 2.484 85 M HA 0.352 4.832 4.480 -0.000 0.000 0.292 85 M C -1.969 174.322 176.300 -0.015 0.000 1.123 85 M CA -0.772 54.486 55.300 -0.070 0.000 0.910 85 M CB 0.856 33.448 32.600 -0.012 0.000 1.782 85 M HN 0.404 nan 8.290 nan 0.000 0.512 86 W N 1.598 122.912 121.300 0.024 0.000 2.470 86 W HA 0.197 4.857 4.660 -0.000 0.000 0.341 86 W C 1.065 177.626 176.519 0.070 0.000 1.199 86 W CA 0.868 58.238 57.345 0.042 0.000 1.339 86 W CB 0.116 29.587 29.460 0.017 0.000 1.178 86 W HN 0.771 nan 8.180 nan 0.000 0.578 87 S N 2.138 118.081 115.700 0.405 0.000 2.549 87 S HA 0.172 4.642 4.470 -0.000 0.000 0.279 87 S C -0.402 174.336 174.600 0.229 0.000 1.321 87 S CA -0.199 58.208 58.200 0.346 0.000 1.054 87 S CB 0.695 64.138 63.200 0.404 0.000 0.899 87 S HN 0.382 nan 8.310 nan 0.000 0.497 88 Q N 3.534 123.428 119.800 0.157 0.000 2.795 88 Q HA 0.309 4.649 4.340 -0.000 0.000 0.220 88 Q C -0.116 175.908 176.000 0.041 0.000 0.795 88 Q CA -0.213 55.633 55.803 0.071 0.000 0.875 88 Q CB 0.356 29.104 28.738 0.017 0.000 1.467 88 Q HN 0.801 nan 8.270 nan 0.000 0.449 89 R N 0.899 121.446 120.500 0.078 0.000 2.236 89 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 89 R C -0.014 176.299 176.300 0.022 0.000 1.036 89 R CA 0.427 56.572 56.100 0.074 0.000 1.001 89 R CB 0.378 30.744 30.300 0.109 0.000 0.896 89 R HN 0.402 nan 8.270 nan 0.000 0.464 90 D N 2.131 122.535 120.400 0.007 0.000 2.344 90 D HA 0.033 4.673 4.640 -0.000 0.000 0.253 90 D C -1.413 174.872 176.300 -0.025 0.000 1.255 90 D CA -2.178 51.819 54.000 -0.003 0.000 0.894 90 D CB 1.304 42.103 40.800 -0.001 0.000 1.067 90 D HN 0.027 nan 8.370 nan 0.000 0.492 91 P HA -0.112 nan 4.420 nan 0.000 0.242 91 P C 1.230 178.516 177.300 -0.023 0.000 1.197 91 P CA 0.289 63.362 63.100 -0.046 0.000 0.765 91 P CB 0.178 31.854 31.700 -0.041 0.000 0.936 92 S N 1.266 116.961 115.700 -0.008 0.000 2.401 92 S HA -0.263 4.207 4.470 -0.000 0.000 0.236 92 S C 2.015 176.630 174.600 0.026 0.000 1.058 92 S CA 1.364 59.570 58.200 0.010 0.000 1.151 92 S CB -1.788 61.419 63.200 0.011 0.000 1.049 92 S HN 0.141 nan 8.310 nan 0.000 0.432 93 L N 1.251 122.484 121.223 0.017 0.000 2.042 93 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 93 L C 3.183 180.121 176.870 0.114 0.000 1.076 93 L CA 1.629 56.503 54.840 0.057 0.000 0.749 93 L CB -0.310 41.746 42.059 -0.005 0.000 0.893 93 L HN 0.387 nan 8.230 nan 0.000 0.432 94 R N -0.382 120.123 120.500 0.009 0.000 2.081 94 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 94 R C 2.257 178.587 176.300 0.050 0.000 1.131 94 R CA 1.333 57.439 56.100 0.010 0.000 0.960 94 R CB -0.293 29.946 30.300 -0.102 0.000 0.856 94 R HN 0.278 nan 8.270 nan 0.000 0.436 95 K N 1.095 121.522 120.400 0.046 0.000 2.211 95 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 95 K C 1.420 178.089 176.600 0.115 0.000 1.050 95 K CA 1.520 57.851 56.287 0.074 0.000 0.945 95 K CB 0.102 32.628 32.500 0.044 0.000 0.732 95 K HN 0.148 nan 8.250 nan 0.000 0.451 96 S N -0.579 115.187 115.700 0.111 0.000 2.614 96 S HA 0.121 4.591 4.470 -0.000 0.000 0.230 96 S C 0.984 175.667 174.600 0.138 0.000 0.952 96 S CA 0.083 58.354 58.200 0.118 0.000 0.949 96 S CB 0.234 63.489 63.200 0.091 0.000 0.786 96 S HN 0.363 nan 8.310 nan 0.000 0.478 97 G N 2.023 110.906 108.800 0.138 0.000 2.306 97 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.293 97 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.293 97 G C 1.001 175.848 174.900 -0.087 0.000 0.764 97 G CA 0.778 45.844 45.100 -0.057 0.000 0.883 97 G HN 1.253 nan 8.290 nan 0.000 0.479 98 V N -2.393 117.513 119.914 -0.012 0.000 2.295 98 V HA 0.034 4.154 4.120 -0.000 0.000 0.246 98 V C 2.484 178.567 176.094 -0.018 0.000 1.049 98 V CA 2.342 64.654 62.300 0.021 0.000 1.024 98 V CB -0.918 30.948 31.823 0.072 0.000 0.648 98 V HN 0.513 nan 8.190 nan 0.000 0.447 99 G N 0.184 108.950 108.800 -0.057 0.000 3.141 99 G HA2 0.063 4.023 3.960 -0.000 0.000 0.218 99 G HA3 0.063 4.023 3.960 -0.000 0.000 0.218 99 G C 0.386 175.242 174.900 -0.073 0.000 1.170 99 G CA -0.070 45.054 45.100 0.041 0.000 0.769 99 G HN 0.527 nan 8.290 nan 0.000 0.546 100 N N 1.030 119.445 118.700 -0.476 0.000 2.488 100 N HA 0.405 5.145 4.740 -0.000 0.000 0.274 100 N C 0.111 175.621 175.510 -0.001 0.000 1.111 100 N CA -0.452 52.345 53.050 -0.422 0.000 0.974 100 N CB 0.740 38.727 38.487 -0.834 0.000 1.089 100 N HN 0.331 nan 8.380 nan 0.000 0.465 101 I N -1.144 119.491 120.570 0.107 0.000 3.067 101 I HA 0.685 4.855 4.170 -0.000 0.000 0.312 101 I C -1.277 175.014 176.117 0.290 0.000 1.073 101 I CA -1.091 60.318 61.300 0.183 0.000 1.016 101 I CB 1.942 40.014 38.000 0.120 0.000 1.227 101 I HN 0.360 nan 8.210 nan 0.000 0.456 102 F N 4.862 124.859 119.950 0.078 0.000 2.507 102 F HA 0.650 5.177 4.527 -0.000 0.000 0.328 102 F C -1.273 174.478 175.800 -0.081 0.000 1.136 102 F CA -0.902 57.151 58.000 0.090 0.000 0.930 102 F CB 1.389 40.536 39.000 0.244 0.000 1.166 102 F HN 0.222 nan 8.300 nan 0.000 0.436 103 I N 5.644 125.748 120.570 -0.776 0.000 2.377 103 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 103 I C -0.540 175.071 176.117 -0.843 0.000 0.987 103 I CA -0.785 60.132 61.300 -0.639 0.000 1.185 103 I CB 1.270 39.019 38.000 -0.419 0.000 1.341 103 I HN 0.646 nan 8.210 nan 0.000 0.455 104 K N 5.662 125.826 120.400 -0.394 0.000 2.316 104 K HA 0.293 4.613 4.320 -0.000 0.000 0.251 104 K C -0.078 176.521 176.600 -0.002 0.000 0.934 104 K CA -0.480 55.702 56.287 -0.176 0.000 0.802 104 K CB 1.270 33.855 32.500 0.141 0.000 1.171 104 K HN 0.700 nan 8.250 nan 0.000 0.426 105 N N 3.260 121.971 118.700 0.019 0.000 2.590 105 N HA -0.156 4.584 4.740 -0.000 0.000 0.273 105 N C -1.522 174.000 175.510 0.021 0.000 1.210 105 N CA 0.371 53.443 53.050 0.037 0.000 0.676 105 N CB -0.593 37.925 38.487 0.052 0.000 0.881 105 N HN 0.533 nan 8.380 nan 0.000 0.550 106 L N 0.717 121.943 121.223 0.005 0.000 2.358 106 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 106 L C 2.038 178.912 176.870 0.005 0.000 1.032 106 L CA 0.269 55.109 54.840 0.000 0.000 0.805 106 L CB 0.509 42.550 42.059 -0.029 0.000 1.253 106 L HN 0.389 nan 8.230 nan 0.000 0.452 107 D N 0.686 121.091 120.400 0.008 0.000 2.357 107 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 107 D C 1.490 177.790 176.300 0.000 0.000 0.973 107 D CA 1.788 55.792 54.000 0.007 0.000 0.912 107 D CB -0.451 40.354 40.800 0.007 0.000 0.900 107 D HN 0.771 nan 8.370 nan 0.000 0.501 108 K N -1.333 119.062 120.400 -0.008 0.000 3.596 108 K HA -0.256 4.064 4.320 -0.000 0.000 0.295 108 K C 1.741 178.332 176.600 -0.015 0.000 1.230 108 K CA 2.806 59.085 56.287 -0.013 0.000 1.029 108 K CB -3.074 29.424 32.500 -0.003 0.000 1.303 108 K HN 1.572 nan 8.250 nan 0.000 0.442 109 S N -0.907 114.786 115.700 -0.011 0.000 2.540 109 S HA 0.497 4.967 4.470 -0.000 0.000 0.218 109 S C 0.563 175.154 174.600 -0.015 0.000 0.977 109 S CA 0.152 58.346 58.200 -0.010 0.000 0.918 109 S CB -0.205 62.993 63.200 -0.004 0.000 0.806 109 S HN 0.645 nan 8.310 nan 0.000 0.496 110 I N 4.142 124.700 120.570 -0.020 0.000 2.315 110 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 110 I C -0.121 175.965 176.117 -0.051 0.000 1.006 110 I CA -0.690 60.595 61.300 -0.025 0.000 1.265 110 I CB 0.903 38.896 38.000 -0.011 0.000 1.387 110 I HN 0.332 nan 8.210 nan 0.000 0.475 111 D N 5.325 125.687 120.400 -0.064 0.000 2.549 111 D HA 0.180 4.820 4.640 -0.000 0.000 0.270 111 D C 0.389 176.587 176.300 -0.170 0.000 1.181 111 D CA -0.570 53.370 54.000 -0.100 0.000 1.070 111 D CB 0.631 41.380 40.800 -0.085 0.000 1.154 111 D HN 0.284 nan 8.370 nan 0.000 0.602 112 N N 0.301 118.840 118.700 -0.268 0.000 2.025 112 N HA -0.164 4.576 4.740 -0.000 0.000 0.194 112 N C 1.569 176.659 175.510 -0.700 0.000 1.044 112 N CA 1.265 53.995 53.050 -0.533 0.000 0.851 112 N CB -0.201 37.833 38.487 -0.755 0.000 1.036 112 N HN 0.474 nan 8.380 nan 0.000 0.422 113 K N 0.936 120.957 120.400 -0.632 0.000 2.160 113 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 113 K C 2.091 178.648 176.600 -0.071 0.000 1.047 113 K CA 1.260 57.352 56.287 -0.323 0.000 0.930 113 K CB -0.105 32.346 32.500 -0.082 0.000 0.720 113 K HN 0.181 nan 8.250 nan 0.000 0.450 114 A N 1.427 124.204 122.820 -0.071 0.000 1.854 114 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 114 A C 2.110 179.736 177.584 0.069 0.000 1.192 114 A CA 0.850 52.894 52.037 0.012 0.000 0.611 114 A CB -0.573 18.426 19.000 -0.002 0.000 0.832 114 A HN 0.193 nan 8.150 nan 0.000 0.442 115 L N -1.303 119.941 121.223 0.035 0.000 2.013 115 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 115 L C 2.333 179.333 176.870 0.216 0.000 1.073 115 L CA 2.542 57.458 54.840 0.126 0.000 0.753 115 L CB -1.002 41.038 42.059 -0.032 0.000 0.890 115 L HN 0.556 nan 8.230 nan 0.000 0.432 116 Y N 0.210 120.507 120.300 -0.005 0.000 2.207 116 Y HA -0.283 4.267 4.550 -0.000 0.000 0.287 116 Y C 2.261 178.259 175.900 0.162 0.000 1.156 116 Y CA 2.072 60.231 58.100 0.098 0.000 1.182 116 Y CB -0.243 38.302 38.460 0.142 0.000 0.979 116 Y HN 0.354 nan 8.280 nan 0.000 0.521 117 D N -0.823 119.732 120.400 0.258 0.000 2.078 117 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 117 D C 2.248 178.594 176.300 0.077 0.000 0.990 117 D CA 2.224 56.322 54.000 0.163 0.000 0.827 117 D CB -0.936 39.946 40.800 0.136 0.000 0.975 117 D HN 0.439 nan 8.370 nan 0.000 0.451 118 T N -1.207 113.414 114.554 0.112 0.000 2.881 118 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 118 T C 1.472 176.160 174.700 -0.020 0.000 1.068 118 T CA 0.914 63.027 62.100 0.023 0.000 1.131 118 T CB -0.255 68.618 68.868 0.007 0.000 0.871 118 T HN 0.004 nan 8.240 nan 0.000 0.479 119 F N 1.042 121.064 119.950 0.120 0.000 2.720 119 F HA 0.328 4.855 4.527 0.000 0.000 0.301 119 F C 2.518 178.485 175.800 0.279 0.000 1.103 119 F CA 0.240 58.438 58.000 0.330 0.000 1.291 119 F CB 0.113 39.273 39.000 0.268 0.000 1.086 119 F HN 0.228 nan 8.300 nan 0.000 0.592 120 S N 0.003 115.729 115.700 0.044 0.000 2.547 120 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 120 S C 2.082 176.683 174.600 0.002 0.000 0.980 120 S CA 0.707 58.811 58.200 -0.159 0.000 0.941 120 S CB -0.486 62.344 63.200 -0.617 0.000 0.763 120 S HN 0.222 nan 8.310 nan 0.000 0.532 121 A N 1.148 123.935 122.820 -0.056 0.000 1.968 121 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 121 A C 1.656 179.071 177.584 -0.282 0.000 1.169 121 A CA 0.764 52.654 52.037 -0.246 0.000 0.638 121 A CB -0.875 17.839 19.000 -0.478 0.000 0.812 121 A HN 0.565 nan 8.150 nan 0.000 0.446 122 F N -0.392 119.602 119.950 0.072 0.000 2.502 122 F HA 0.319 4.846 4.527 -0.000 0.000 0.298 122 F C 1.556 177.353 175.800 -0.005 0.000 1.111 122 F CA 0.852 58.837 58.000 -0.026 0.000 1.445 122 F CB -0.100 38.790 39.000 -0.183 0.000 1.081 122 F HN 0.437 nan 8.300 nan 0.000 0.558 123 G N -0.791 108.210 108.800 0.336 0.000 2.344 123 G HA2 0.115 4.075 3.960 -0.000 0.000 0.282 123 G HA3 0.115 4.075 3.960 -0.000 0.000 0.282 123 G C -1.740 173.387 174.900 0.378 0.000 1.281 123 G CA -1.192 44.093 45.100 0.309 0.000 0.877 123 G HN -0.090 nan 8.290 nan 0.000 0.494 124 N N 0.351 119.247 118.700 0.327 0.000 2.430 124 N HA 0.505 5.245 4.740 -0.000 0.000 0.265 124 N C 0.053 175.708 175.510 0.242 0.000 1.100 124 N CA -0.222 52.977 53.050 0.248 0.000 0.961 124 N CB 1.335 39.940 38.487 0.198 0.000 1.075 124 N HN 0.754 nan 8.380 nan 0.000 0.478 125 I N 0.653 121.282 120.570 0.099 0.000 2.353 125 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 125 I C 0.257 176.413 176.117 0.066 0.000 0.992 125 I CA -0.288 60.959 61.300 -0.088 0.000 1.268 125 I CB 0.849 38.666 38.000 -0.305 0.000 1.387 125 I HN 0.283 nan 8.210 nan 0.000 0.478 126 L N 3.977 125.217 121.223 0.028 0.000 2.044 126 L HA 0.216 4.556 4.340 -0.000 0.000 0.205 126 L C 1.109 177.980 176.870 0.002 0.000 1.075 126 L CA 1.605 56.452 54.840 0.012 0.000 0.747 126 L CB -0.744 41.242 42.059 -0.121 0.000 0.903 126 L HN 0.923 nan 8.230 nan 0.000 0.435 127 S N -1.720 113.975 115.700 -0.008 0.000 2.535 127 S HA 0.576 5.046 4.470 -0.000 0.000 0.272 127 S C -1.106 173.534 174.600 0.067 0.000 1.149 127 S CA -0.857 57.362 58.200 0.031 0.000 0.888 127 S CB 0.973 64.145 63.200 -0.046 0.000 1.110 127 S HN 0.290 nan 8.310 nan 0.000 0.463 128 C N 3.095 122.495 119.300 0.167 0.000 2.783 128 C HA 0.933 5.393 4.460 -0.000 0.000 0.312 128 C C -1.150 173.950 174.990 0.184 0.000 1.182 128 C CA -0.698 58.402 59.018 0.138 0.000 1.432 128 C CB 0.872 28.675 27.740 0.106 0.000 1.933 128 C HN 1.106 nan 8.230 nan 0.000 0.473 129 K N 2.515 123.012 120.400 0.161 0.000 2.542 129 K HA 0.644 4.964 4.320 -0.000 0.000 0.259 129 K C -1.908 174.758 176.600 0.110 0.000 0.932 129 K CA -0.449 55.930 56.287 0.153 0.000 0.820 129 K CB 2.502 35.120 32.500 0.195 0.000 1.345 129 K HN 0.714 nan 8.250 nan 0.000 0.432 130 V N 4.016 123.923 119.914 -0.013 0.000 2.318 130 V HA 0.128 4.248 4.120 -0.000 0.000 0.271 130 V C 0.499 176.522 176.094 -0.118 0.000 1.030 130 V CA -0.830 61.397 62.300 -0.123 0.000 0.844 130 V CB 1.073 32.813 31.823 -0.138 0.000 1.015 130 V HN 0.615 nan 8.190 nan 0.000 0.460 131 V N 6.540 126.331 119.914 -0.205 0.000 2.872 131 V HA 0.016 4.136 4.120 -0.000 0.000 0.302 131 V C 0.249 176.219 176.094 -0.206 0.000 1.166 131 V CA 0.928 63.102 62.300 -0.210 0.000 1.298 131 V CB 0.330 31.811 31.823 -0.572 0.000 0.894 131 V HN 1.081 nan 8.190 nan 0.000 0.509 138 K N 0.295 120.659 120.400 -0.060 0.000 3.861 138 K HA -0.270 4.050 4.320 -0.000 0.000 0.308 138 K C 2.181 178.800 176.600 0.031 0.000 0.815 138 K CA 3.359 59.614 56.287 -0.053 0.000 1.291 138 K CB -2.741 29.630 32.500 -0.214 0.000 1.508 138 K HN 2.247 nan 8.250 nan 0.000 0.468 139 G N -2.993 105.797 108.800 -0.016 0.000 2.391 139 G HA2 0.114 4.074 3.960 -0.000 0.000 0.204 139 G HA3 0.114 4.074 3.960 -0.000 0.000 0.204 139 G C 0.427 175.377 174.900 0.085 0.000 1.012 139 G CA 0.634 45.785 45.100 0.084 0.000 0.651 139 G HN 2.147 nan 8.290 nan 0.000 0.494 140 Y N -0.241 119.965 120.300 -0.158 0.000 2.686 140 Y HA 0.886 5.436 4.550 -0.000 0.000 0.330 140 Y C 0.548 176.188 175.900 -0.433 0.000 1.082 140 Y CA -1.600 56.290 58.100 -0.351 0.000 1.158 140 Y CB 1.024 39.245 38.460 -0.400 0.000 1.333 140 Y HN 1.014 nan 8.280 nan 0.000 0.519 141 G N -0.362 108.073 108.800 -0.608 0.000 2.550 141 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 141 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 141 G C -2.350 172.045 174.900 -0.841 0.000 1.402 141 G CA -1.085 43.612 45.100 -0.672 0.000 0.784 141 G HN 0.533 nan 8.290 nan 0.000 0.482 142 F N -1.223 118.681 119.950 -0.077 0.000 2.629 142 F HA 0.825 5.352 4.527 0.000 0.000 0.316 142 F C -0.234 175.457 175.800 -0.182 0.000 1.081 142 F CA -1.424 56.533 58.000 -0.073 0.000 0.954 142 F CB 2.293 41.313 39.000 0.034 0.000 1.337 142 F HN 0.560 nan 8.300 nan 0.000 0.474 143 V N 0.536 120.440 119.914 -0.016 0.000 2.624 143 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 143 V C -1.895 174.096 176.094 -0.173 0.000 1.077 143 V CA -0.241 61.946 62.300 -0.187 0.000 0.905 143 V CB 1.237 32.794 31.823 -0.444 0.000 1.025 143 V HN 0.942 nan 8.190 nan 0.000 0.440 144 H N 6.269 125.206 119.070 -0.222 0.000 2.705 144 H HA 0.577 5.133 4.556 -0.000 0.000 0.291 144 H C -0.825 174.397 175.328 -0.176 0.000 1.085 144 H CA -0.398 55.567 56.048 -0.138 0.000 1.357 144 H CB 0.738 30.418 29.762 -0.136 0.000 1.419 144 H HN 0.646 nan 8.280 nan 0.000 0.462 145 F N 2.422 122.514 119.950 0.236 0.000 2.379 145 F HA 0.086 4.613 4.527 -0.000 0.000 0.332 145 F C 1.740 177.677 175.800 0.229 0.000 1.096 145 F CA -0.339 57.777 58.000 0.193 0.000 1.105 145 F CB 1.273 40.349 39.000 0.126 0.000 1.189 145 F HN 0.644 nan 8.300 nan 0.000 0.515 146 E N 0.193 120.600 120.200 0.346 0.000 2.204 146 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 146 E C -0.017 176.706 176.600 0.205 0.000 0.989 146 E CA 0.860 57.391 56.400 0.219 0.000 0.824 146 E CB 0.289 30.088 29.700 0.165 0.000 0.756 146 E HN 0.557 nan 8.360 nan 0.000 0.477 147 T N -0.245 114.447 114.554 0.231 0.000 2.855 147 T HA 0.096 4.446 4.350 -0.000 0.000 0.281 147 T C 0.540 175.307 174.700 0.113 0.000 1.007 147 T CA -0.680 61.504 62.100 0.140 0.000 1.009 147 T CB 1.802 70.727 68.868 0.096 0.000 0.983 147 T HN 0.181 nan 8.240 nan 0.000 0.455 148 Q N 1.558 121.396 119.800 0.064 0.000 2.250 148 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 148 Q C 1.694 177.677 176.000 -0.030 0.000 0.941 148 Q CA 0.739 56.557 55.803 0.026 0.000 0.872 148 Q CB -0.124 28.633 28.738 0.032 0.000 0.965 148 Q HN 0.617 nan 8.270 nan 0.000 0.480 149 E N 2.104 122.293 120.200 -0.018 0.000 2.160 149 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 149 E C 1.794 178.343 176.600 -0.084 0.000 0.991 149 E CA 1.906 58.286 56.400 -0.034 0.000 0.810 149 E CB -0.311 29.384 29.700 -0.009 0.000 0.742 149 E HN 0.462 nan 8.360 nan 0.000 0.466 150 A N 0.597 123.342 122.820 -0.125 0.000 1.898 150 A HA 0.227 4.547 4.320 -0.000 0.000 0.214 150 A C 2.452 179.673 177.584 -0.605 0.000 1.183 150 A CA 1.488 53.356 52.037 -0.282 0.000 0.622 150 A CB -0.910 17.941 19.000 -0.249 0.000 0.824 150 A HN 0.401 nan 8.150 nan 0.000 0.444 151 A N 0.149 122.663 122.820 -0.510 0.000 1.877 151 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 151 A C 1.899 179.310 177.584 -0.289 0.000 1.186 151 A CA 1.712 53.495 52.037 -0.424 0.000 0.620 151 A CB -0.601 18.381 19.000 -0.031 0.000 0.822 151 A HN 0.611 nan 8.150 nan 0.000 0.443 152 E N -0.961 119.130 120.200 -0.182 0.000 2.153 152 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 152 E C 2.260 178.759 176.600 -0.168 0.000 0.988 152 E CA 0.855 57.177 56.400 -0.131 0.000 0.811 152 E CB -0.126 29.530 29.700 -0.073 0.000 0.746 152 E HN 0.500 nan 8.360 nan 0.000 0.466 153 R N 0.014 120.396 120.500 -0.195 0.000 2.193 153 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 153 R C 2.125 178.190 176.300 -0.392 0.000 1.055 153 R CA 0.732 56.751 56.100 -0.136 0.000 0.995 153 R CB 0.042 30.351 30.300 0.014 0.000 0.893 153 R HN 0.080 nan 8.270 nan 0.000 0.459 154 A N 1.299 123.662 122.820 -0.763 0.000 1.872 154 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 154 A C 1.351 178.492 177.584 -0.738 0.000 1.187 154 A CA 0.694 51.859 52.037 -1.453 0.000 0.614 154 A CB -0.200 18.349 19.000 -0.752 0.000 0.826 154 A HN 0.089 nan 8.150 nan 0.000 0.442 155 I N -1.900 118.450 120.570 -0.367 0.000 3.184 155 I HA 0.001 4.171 4.170 -0.000 0.000 0.216 155 I C 1.604 177.607 176.117 -0.190 0.000 1.293 155 I CA 0.979 62.150 61.300 -0.215 0.000 0.817 155 I CB -0.375 37.535 38.000 -0.150 0.000 1.690 155 I HN 0.729 nan 8.210 nan 0.000 0.944 156 E N 0.214 120.346 120.200 -0.112 0.000 4.510 156 E HA -0.429 3.921 4.350 -0.000 0.000 0.189 156 E C 1.715 178.285 176.600 -0.050 0.000 1.322 156 E CA 2.617 58.979 56.400 -0.064 0.000 2.269 156 E CB -1.080 28.588 29.700 -0.054 0.000 1.885 156 E HN 0.667 nan 8.360 nan 0.000 0.337 157 K N -0.345 120.017 120.400 -0.063 0.000 2.296 157 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 157 K C 1.860 178.449 176.600 -0.020 0.000 1.048 157 K CA 1.741 58.030 56.287 0.004 0.000 0.966 157 K CB -0.098 32.488 32.500 0.143 0.000 0.754 157 K HN 0.239 nan 8.250 nan 0.000 0.466 158 M N 0.300 119.831 119.600 -0.115 0.000 2.491 158 M HA 0.196 4.676 4.480 -0.000 0.000 0.259 158 M C 0.356 176.625 176.300 -0.052 0.000 1.163 158 M CA -0.033 55.202 55.300 -0.108 0.000 1.109 158 M CB -0.434 32.028 32.600 -0.230 0.000 1.353 158 M HN 0.304 nan 8.290 nan 0.000 0.500 159 N N 1.865 120.528 118.700 -0.063 0.000 2.416 159 N HA 0.286 5.026 4.740 -0.000 0.000 0.271 159 N C 0.980 176.502 175.510 0.021 0.000 1.245 159 N CA 1.494 54.521 53.050 -0.038 0.000 0.940 159 N CB 0.085 38.532 38.487 -0.067 0.000 1.175 159 N HN 0.541 nan 8.380 nan 0.000 0.483 160 G N 2.753 111.583 108.800 0.050 0.000 2.179 160 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 160 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 160 G C 0.223 175.143 174.900 0.034 0.000 0.990 160 G CA 0.276 45.410 45.100 0.055 0.000 0.646 160 G HN 0.741 nan 8.290 nan 0.000 0.517 161 M N 0.509 120.122 119.600 0.020 0.000 2.342 161 M HA 0.785 5.265 4.480 -0.000 0.000 0.332 161 M C 0.213 176.522 176.300 0.014 0.000 1.166 161 M CA -0.795 54.511 55.300 0.011 0.000 1.086 161 M CB 1.040 33.638 32.600 -0.003 0.000 1.541 161 M HN -0.039 nan 8.290 nan 0.000 0.462 162 L N 4.296 125.526 121.223 0.011 0.000 2.485 162 L HA 0.224 4.564 4.340 -0.000 0.000 0.279 162 L C -0.788 176.087 176.870 0.008 0.000 1.124 162 L CA -0.019 54.828 54.840 0.012 0.000 0.888 162 L CB -0.136 41.928 42.059 0.010 0.000 1.217 162 L HN 0.716 nan 8.230 nan 0.000 0.464 163 L N 5.781 127.013 121.223 0.016 0.000 2.417 163 L HA 0.319 4.659 4.340 -0.000 0.000 0.258 163 L C -0.243 176.638 176.870 0.018 0.000 1.088 163 L CA -0.379 54.471 54.840 0.017 0.000 0.975 163 L CB -0.079 42.001 42.059 0.034 0.000 1.341 163 L HN 0.723 nan 8.230 nan 0.000 0.431 164 N N 2.006 120.713 118.700 0.012 0.000 2.846 164 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 164 N C 0.481 175.997 175.510 0.011 0.000 1.090 164 N CA 1.167 54.223 53.050 0.010 0.000 0.674 164 N CB -1.187 37.306 38.487 0.011 0.000 0.938 164 N HN 0.862 nan 8.380 nan 0.000 0.559 165 D N -1.698 118.709 120.400 0.010 0.000 3.006 165 D HA -0.282 4.358 4.640 -0.000 0.000 0.208 165 D C 0.245 176.553 176.300 0.015 0.000 1.116 165 D CA 1.903 55.909 54.000 0.011 0.000 0.998 165 D CB -0.980 39.826 40.800 0.009 0.000 1.124 165 D HN 0.619 nan 8.370 nan 0.000 0.413 166 R N -0.579 119.932 120.500 0.018 0.000 2.494 166 R HA 0.682 5.022 4.340 -0.000 0.000 0.305 166 R C 0.202 176.520 176.300 0.031 0.000 0.959 166 R CA 0.049 56.163 56.100 0.024 0.000 0.864 166 R CB 1.801 32.116 30.300 0.024 0.000 1.159 166 R HN 0.569 nan 8.270 nan 0.000 0.446 167 K N 2.325 122.746 120.400 0.036 0.000 2.284 167 K HA 0.305 4.625 4.320 -0.000 0.000 0.287 167 K C 0.305 176.946 176.600 0.068 0.000 1.081 167 K CA -0.550 55.766 56.287 0.048 0.000 0.910 167 K CB 0.336 32.865 32.500 0.048 0.000 1.088 167 K HN 0.525 nan 8.250 nan 0.000 0.478 168 V N 0.208 120.165 119.914 0.072 0.000 2.481 168 V HA 0.772 4.892 4.120 -0.000 0.000 0.286 168 V C -0.086 176.086 176.094 0.130 0.000 1.042 168 V CA -1.180 61.172 62.300 0.088 0.000 0.928 168 V CB 0.702 32.570 31.823 0.075 0.000 0.986 168 V HN 0.648 nan 8.190 nan 0.000 0.462 169 F N 5.287 125.237 119.950 -0.000 0.000 2.384 169 F HA 0.756 5.283 4.527 -0.000 0.000 0.338 169 F C -0.288 175.524 175.800 0.020 0.000 1.103 169 F CA -0.642 57.371 58.000 0.022 0.000 1.157 169 F CB 1.437 40.464 39.000 0.044 0.000 1.167 169 F HN 0.462 nan 8.300 nan 0.000 0.529 170 V N 5.680 125.043 119.914 -0.919 0.000 2.567 170 V HA 0.751 4.871 4.120 -0.000 0.000 0.298 170 V C -0.027 175.516 176.094 -0.918 0.000 1.047 170 V CA -0.231 61.649 62.300 -0.701 0.000 0.880 170 V CB 0.861 32.552 31.823 -0.221 0.000 1.009 170 V HN 1.134 nan 8.190 nan 0.000 0.429 171 G N 3.162 111.540 108.800 -0.705 0.000 2.921 171 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 171 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 171 G C -0.905 173.996 174.900 0.002 0.000 1.370 171 G CA -0.933 43.990 45.100 -0.295 0.000 0.847 171 G HN 0.606 nan 8.290 nan 0.000 0.532 172 R N -1.353 119.190 120.500 0.071 0.000 2.919 172 R HA 0.206 4.546 4.340 -0.000 0.000 0.284 172 R C 1.118 177.545 176.300 0.211 0.000 1.104 172 R CA -0.361 55.807 56.100 0.113 0.000 1.207 172 R CB 0.017 30.363 30.300 0.077 0.000 1.162 172 R HN 0.375 nan 8.270 nan 0.000 0.561 173 F N 1.149 121.132 119.950 0.055 0.000 2.037 173 F HA 0.069 4.596 4.527 -0.000 0.000 0.291 173 F C 0.063 175.871 175.800 0.012 0.000 1.137 173 F CA 1.447 59.493 58.000 0.077 0.000 1.178 173 F CB -0.173 38.845 39.000 0.029 0.000 0.995 173 F HN 0.471 nan 8.300 nan 0.000 0.472 174 K N 1.206 121.281 120.400 -0.540 0.000 6.826 174 K HA -0.121 4.199 4.320 -0.000 0.000 0.788 174 K C -0.305 175.685 176.600 -1.017 0.000 2.287 174 K CA 0.276 56.190 56.287 -0.622 0.000 1.704 174 K CB -1.111 31.163 32.500 -0.376 0.000 2.053 174 K HN 0.340 nan 8.250 nan 0.000 0.296 175 S N 0.000 115.290 115.700 -0.683 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 57.923 58.200 -0.462 0.000 1.107 175 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517