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 2w4l_1_D DATA FIRST_RESID 11 DATA SEQUENCE DYLEWPEYFM AVAFLSAQRS KDPNSQVGAC IVNSENKIVG IGYNGMPNGC DATA SEQUENCE XXXVLPWRRT AENKXXTKYP YVCHAELNAI MNKXXXXVKG CSMYVALFPC DATA SEQUENCE NECAKLIIQA GIKEVIFMSD KYHDSDEATA ARLLFNMAGV TFRKFIPKCS DATA SEQUENCE KIVIDFDSI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.316 176.300 0.027 0.000 2.045 11 D CA 0.000 54.011 54.000 0.018 0.000 0.868 11 D CB 0.000 40.817 40.800 0.029 0.000 0.688 12 Y N 1.476 121.732 120.300 -0.073 0.000 2.717 12 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 12 Y C -0.733 175.104 175.900 -0.105 0.000 1.217 12 Y CA 0.459 58.498 58.100 -0.101 0.000 1.506 12 Y CB 0.270 38.668 38.460 -0.103 0.000 1.268 12 Y HN 0.216 nan 8.280 nan 0.000 0.561 13 L N 6.992 127.750 121.223 -0.776 0.000 2.296 13 L HA 0.309 4.649 4.340 0.000 0.000 0.286 13 L C 0.012 176.301 176.870 -0.969 0.000 1.023 13 L CA -0.900 53.565 54.840 -0.625 0.000 0.812 13 L CB 1.173 43.013 42.059 -0.366 0.000 1.223 13 L HN 0.639 nan 8.230 nan 0.000 0.421 14 E N 1.689 121.572 120.200 -0.528 0.000 2.392 14 E HA -0.038 4.312 4.350 0.000 0.000 0.256 14 E C 0.497 176.926 176.600 -0.284 0.000 1.145 14 E CA 0.032 56.222 56.400 -0.351 0.000 0.929 14 E CB 0.784 30.467 29.700 -0.028 0.000 0.998 14 E HN 0.541 nan 8.360 nan 0.000 0.442 15 W N 1.045 122.224 121.300 -0.202 0.000 2.302 15 W HA -0.173 4.487 4.660 0.000 0.000 0.320 15 W C -0.586 175.709 176.519 -0.373 0.000 1.241 15 W CA 1.006 58.134 57.345 -0.362 0.000 1.264 15 W CB -1.412 27.962 29.460 -0.144 0.000 1.154 15 W HN 0.599 nan 8.180 nan 0.000 0.483 16 P HA -0.188 nan 4.420 nan 0.000 0.216 16 P C 0.947 178.234 177.300 -0.022 0.000 1.153 16 P CA 1.951 65.191 63.100 0.234 0.000 0.848 16 P CB -0.046 31.982 31.700 0.547 0.000 0.787 17 E N -1.710 118.587 120.200 0.161 0.000 2.077 17 E HA -0.208 4.142 4.350 0.000 0.000 0.193 17 E C 1.966 178.523 176.600 -0.071 0.000 0.989 17 E CA 0.997 57.482 56.400 0.141 0.000 0.800 17 E CB -1.139 28.641 29.700 0.134 0.000 0.746 17 E HN 0.291 nan 8.360 nan 0.000 0.452 18 Y N 0.057 120.192 120.300 -0.275 0.000 2.128 18 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 18 Y C 1.663 177.400 175.900 -0.271 0.000 1.154 18 Y CA 1.568 59.472 58.100 -0.327 0.000 1.149 18 Y CB -0.364 37.806 38.460 -0.484 0.000 0.976 18 Y HN 0.000 nan 8.280 nan 0.000 0.505 19 F N -0.655 119.041 119.950 -0.424 0.000 2.146 19 F HA -0.195 4.332 4.527 0.000 0.000 0.298 19 F C 2.436 177.858 175.800 -0.631 0.000 1.096 19 F CA 1.596 59.165 58.000 -0.718 0.000 1.275 19 F CB -1.229 37.045 39.000 -1.210 0.000 1.008 19 F HN 0.193 nan 8.300 nan 0.000 0.480 20 M N 0.566 119.904 119.600 -0.437 0.000 2.159 20 M HA -0.047 4.433 4.480 0.000 0.000 0.263 20 M C 2.217 178.512 176.300 -0.008 0.000 1.063 20 M CA 1.723 56.904 55.300 -0.198 0.000 1.110 20 M CB -0.865 31.440 32.600 -0.491 0.000 1.374 20 M HN 0.055 nan 8.290 nan 0.000 0.411 21 A N -1.123 121.624 122.820 -0.121 0.000 1.972 21 A HA -0.091 4.229 4.320 0.000 0.000 0.219 21 A C 2.172 179.724 177.584 -0.053 0.000 1.169 21 A CA 1.859 53.857 52.037 -0.066 0.000 0.635 21 A CB -1.165 17.770 19.000 -0.109 0.000 0.810 21 A HN 0.371 nan 8.150 nan 0.000 0.446 22 V N -0.189 119.613 119.914 -0.188 0.000 2.307 22 V HA -0.241 3.879 4.120 0.000 0.000 0.245 22 V C 3.064 179.152 176.094 -0.010 0.000 1.045 22 V CA 1.848 64.063 62.300 -0.142 0.000 1.024 22 V CB -1.262 30.422 31.823 -0.231 0.000 0.651 22 V HN 0.616 nan 8.190 nan 0.000 0.449 23 A N -0.481 122.357 122.820 0.030 0.000 1.892 23 A HA -0.240 4.080 4.320 0.000 0.000 0.218 23 A C 2.084 179.689 177.584 0.035 0.000 1.188 23 A CA 2.122 54.192 52.037 0.055 0.000 0.631 23 A CB -0.789 18.269 19.000 0.096 0.000 0.822 23 A HN 0.492 nan 8.150 nan 0.000 0.447 24 F N -1.141 118.799 119.950 -0.017 0.000 2.206 24 F HA -0.070 4.457 4.527 0.000 0.000 0.298 24 F C 2.070 177.859 175.800 -0.019 0.000 1.090 24 F CA 1.122 59.119 58.000 -0.005 0.000 1.323 24 F CB -0.201 38.799 39.000 0.000 0.000 1.028 24 F HN 0.260 nan 8.300 nan 0.000 0.492 25 L N -0.216 121.085 121.223 0.131 0.000 2.012 25 L HA -0.222 4.118 4.340 0.000 0.000 0.210 25 L C 2.404 179.273 176.870 -0.003 0.000 1.073 25 L CA 1.880 56.750 54.840 0.049 0.000 0.748 25 L CB -1.084 40.991 42.059 0.027 0.000 0.891 25 L HN -0.042 nan 8.230 nan 0.000 0.431 26 S N 0.036 115.737 115.700 0.001 0.000 2.370 26 S HA -0.214 4.256 4.470 0.000 0.000 0.226 26 S C 2.132 176.680 174.600 -0.087 0.000 1.033 26 S CA 1.144 59.336 58.200 -0.013 0.000 1.011 26 S CB -0.832 62.420 63.200 0.087 0.000 0.852 26 S HN 0.677 nan 8.310 nan 0.000 0.457 27 A N 1.567 124.353 122.820 -0.057 0.000 1.997 27 A HA -0.246 4.075 4.320 0.000 0.000 0.221 27 A C 2.047 179.557 177.584 -0.124 0.000 1.172 27 A CA 1.631 53.617 52.037 -0.085 0.000 0.645 27 A CB -0.678 18.220 19.000 -0.170 0.000 0.813 27 A HN 0.621 nan 8.150 nan 0.000 0.454 28 Q N -1.009 118.723 119.800 -0.114 0.000 2.436 28 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 28 Q C 1.847 177.736 176.000 -0.186 0.000 0.965 28 Q CA 0.692 56.433 55.803 -0.104 0.000 0.910 28 Q CB -0.085 28.624 28.738 -0.048 0.000 0.980 28 Q HN 0.651 nan 8.270 nan 0.000 0.491 29 R N 0.248 120.526 120.500 -0.369 0.000 2.276 29 R HA 0.062 4.403 4.340 0.000 0.000 0.203 29 R C 0.905 176.882 176.300 -0.539 0.000 1.017 29 R CA -0.013 55.748 56.100 -0.564 0.000 1.010 29 R CB 0.165 29.846 30.300 -1.031 0.000 0.900 29 R HN -0.059 nan 8.270 nan 0.000 0.469 30 S N 0.965 116.455 115.700 -0.351 0.000 2.549 30 S HA 0.050 4.520 4.470 0.000 0.000 0.279 30 S C 0.808 175.402 174.600 -0.011 0.000 1.321 30 S CA -0.169 58.008 58.200 -0.038 0.000 1.054 30 S CB 0.793 64.028 63.200 0.057 0.000 0.899 30 S HN 0.160 nan 8.310 nan 0.000 0.497 31 K N 2.208 122.637 120.400 0.049 0.000 2.393 31 K HA 0.083 4.404 4.320 0.000 0.000 0.193 31 K C 0.155 176.776 176.600 0.036 0.000 1.026 31 K CA -0.133 56.174 56.287 0.033 0.000 1.064 31 K CB 0.121 32.647 32.500 0.044 0.000 0.833 31 K HN 0.585 nan 8.250 nan 0.000 0.521 32 D N 2.545 122.970 120.400 0.042 0.000 2.401 32 D HA -0.012 4.628 4.640 0.000 0.000 0.254 32 D C -1.563 174.746 176.300 0.014 0.000 1.192 32 D CA -1.460 52.556 54.000 0.028 0.000 0.885 32 D CB 1.380 42.187 40.800 0.011 0.000 1.147 32 D HN 0.000 nan 8.370 nan 0.000 0.478 33 P HA -0.031 nan 4.420 nan 0.000 0.227 33 P C 0.528 177.839 177.300 0.018 0.000 1.161 33 P CA 0.466 63.580 63.100 0.023 0.000 0.788 33 P CB 0.575 32.296 31.700 0.035 0.000 0.822 34 N N -0.621 118.083 118.700 0.006 0.000 2.368 34 N HA 0.017 4.757 4.740 0.000 0.000 0.176 34 N C 0.532 176.022 175.510 -0.034 0.000 1.021 34 N CA 0.655 53.702 53.050 -0.004 0.000 0.888 34 N CB 0.033 38.510 38.487 -0.016 0.000 0.995 34 N HN 0.070 nan 8.380 nan 0.000 0.437 35 S N 0.101 115.765 115.700 -0.061 0.000 2.566 35 S HA 0.408 4.878 4.470 0.000 0.000 0.273 35 S C -1.898 172.669 174.600 -0.056 0.000 1.157 35 S CA -0.606 57.553 58.200 -0.068 0.000 0.938 35 S CB 1.065 64.185 63.200 -0.133 0.000 1.087 35 S HN -0.056 nan 8.310 nan 0.000 0.474 36 Q N 2.494 122.265 119.800 -0.049 0.000 2.339 36 Q HA 0.653 4.993 4.340 0.000 0.000 0.268 36 Q C -1.205 174.734 176.000 -0.102 0.000 1.027 36 Q CA -0.501 55.270 55.803 -0.053 0.000 0.759 36 Q CB 1.930 30.642 28.738 -0.044 0.000 1.244 36 Q HN 0.457 nan 8.270 nan 0.000 0.464 37 V N 1.038 120.895 119.914 -0.096 0.000 2.735 37 V HA 0.962 5.082 4.120 0.000 0.000 0.310 37 V C 0.133 176.168 176.094 -0.098 0.000 1.061 37 V CA -0.794 61.417 62.300 -0.148 0.000 0.913 37 V CB 2.210 33.954 31.823 -0.133 0.000 1.005 37 V HN 0.759 nan 8.190 nan 0.000 0.428 38 G N 1.617 110.317 108.800 -0.167 0.000 2.569 38 G HA2 0.891 4.852 3.960 0.000 0.000 0.300 38 G HA3 0.891 4.852 3.960 0.000 0.000 0.300 38 G C -1.195 173.676 174.900 -0.049 0.000 1.269 38 G CA -0.326 44.733 45.100 -0.069 0.000 0.959 38 G HN 1.213 nan 8.290 nan 0.000 0.478 39 A N -1.014 121.810 122.820 0.007 0.000 2.549 39 A HA 0.699 5.019 4.320 0.000 0.000 0.297 39 A C -1.125 176.479 177.584 0.033 0.000 1.061 39 A CA -0.531 51.519 52.037 0.021 0.000 0.690 39 A CB 1.553 20.557 19.000 0.006 0.000 1.287 39 A HN 1.803 nan 8.150 nan 0.000 0.402 40 C N 3.077 122.407 119.300 0.049 0.000 2.516 40 C HA 0.731 5.191 4.460 0.000 0.000 0.338 40 C C -1.110 173.887 174.990 0.012 0.000 1.132 40 C CA -0.506 58.527 59.018 0.025 0.000 1.310 40 C CB -0.813 26.936 27.740 0.016 0.000 1.898 40 C HN 0.705 nan 8.230 nan 0.000 0.452 41 I N 6.040 126.586 120.570 -0.040 0.000 2.359 41 I HA 0.590 4.761 4.170 0.000 0.000 0.294 41 I C -0.353 175.674 176.117 -0.150 0.000 0.987 41 I CA -0.408 60.849 61.300 -0.071 0.000 1.225 41 I CB 1.749 39.715 38.000 -0.056 0.000 1.366 41 I HN 0.340 nan 8.210 nan 0.000 0.466 42 V N 5.632 125.422 119.914 -0.206 0.000 2.588 42 V HA 0.330 4.450 4.120 0.000 0.000 0.304 42 V C -0.212 175.753 176.094 -0.215 0.000 1.042 42 V CA -0.829 61.267 62.300 -0.339 0.000 0.877 42 V CB 1.949 33.352 31.823 -0.699 0.000 0.996 42 V HN 0.877 nan 8.190 nan 0.000 0.425 43 N N 2.645 121.238 118.700 -0.180 0.000 2.405 43 N HA 0.143 4.883 4.740 0.000 0.000 0.269 43 N C 1.235 176.671 175.510 -0.124 0.000 1.249 43 N CA 0.017 52.994 53.050 -0.122 0.000 0.974 43 N CB 0.557 38.994 38.487 -0.084 0.000 1.204 43 N HN 0.531 nan 8.380 nan 0.000 0.565 44 S N -1.249 114.400 115.700 -0.086 0.000 2.419 44 S HA -0.144 4.326 4.470 0.000 0.000 0.235 44 S C 0.643 175.192 174.600 -0.084 0.000 1.019 44 S CA 1.057 59.214 58.200 -0.072 0.000 0.982 44 S CB -0.445 62.728 63.200 -0.045 0.000 0.789 44 S HN 0.696 nan 8.310 nan 0.000 0.490 45 E N 1.450 121.595 120.200 -0.091 0.000 2.394 45 E HA 0.283 4.633 4.350 0.000 0.000 0.191 45 E C -0.220 176.273 176.600 -0.177 0.000 1.044 45 E CA -0.233 56.109 56.400 -0.097 0.000 0.939 45 E CB -0.421 29.249 29.700 -0.051 0.000 1.089 45 E HN 0.298 nan 8.360 nan 0.000 0.456 46 N N 1.090 119.638 118.700 -0.252 0.000 2.725 46 N HA -0.218 4.522 4.740 0.000 0.000 0.249 46 N C -0.796 174.586 175.510 -0.213 0.000 1.103 46 N CA 0.890 53.713 53.050 -0.378 0.000 0.707 46 N CB -0.907 36.972 38.487 -1.014 0.000 1.043 46 N HN 0.299 nan 8.380 nan 0.000 0.553 47 K N 0.564 120.887 120.400 -0.127 0.000 2.201 47 K HA 0.372 4.692 4.320 0.000 0.000 0.278 47 K C 0.757 177.317 176.600 -0.067 0.000 1.027 47 K CA -0.535 55.734 56.287 -0.030 0.000 0.909 47 K CB 1.176 33.666 32.500 -0.018 0.000 1.062 47 K HN 0.125 nan 8.250 nan 0.000 0.465 48 I N 3.858 124.445 120.570 0.029 0.000 2.517 48 I HA -0.091 4.079 4.170 0.000 0.000 0.285 48 I C 1.379 177.489 176.117 -0.013 0.000 1.106 48 I CA -0.021 61.270 61.300 -0.014 0.000 1.402 48 I CB 0.570 38.628 38.000 0.096 0.000 1.399 48 I HN 0.487 nan 8.210 nan 0.000 0.535 49 V N 2.697 122.583 119.914 -0.048 0.000 3.643 49 V HA 0.542 4.662 4.120 0.000 0.000 0.280 49 V C 0.669 176.751 176.094 -0.020 0.000 1.351 49 V CA 0.245 62.527 62.300 -0.030 0.000 1.073 49 V CB 0.078 31.875 31.823 -0.043 0.000 0.863 49 V HN 0.804 nan 8.190 nan 0.000 0.436 50 G N 0.165 108.952 108.800 -0.022 0.000 2.752 50 G HA2 0.680 4.641 3.960 0.000 0.000 0.298 50 G HA3 0.680 4.641 3.960 0.000 0.000 0.298 50 G C -1.654 173.244 174.900 -0.004 0.000 1.434 50 G CA -0.590 44.503 45.100 -0.012 0.000 1.004 50 G HN 0.166 nan 8.290 nan 0.000 0.560 51 I N 0.793 121.370 120.570 0.011 0.000 2.647 51 I HA 0.791 4.961 4.170 0.000 0.000 0.295 51 I C 0.426 176.559 176.117 0.026 0.000 1.078 51 I CA -0.772 60.546 61.300 0.031 0.000 1.048 51 I CB 2.719 40.754 38.000 0.058 0.000 1.239 51 I HN 0.756 nan 8.210 nan 0.000 0.421 52 G N 3.917 112.737 108.800 0.033 0.000 2.690 52 G HA2 0.734 4.694 3.960 0.000 0.000 0.293 52 G HA3 0.734 4.694 3.960 0.000 0.000 0.293 52 G C -1.976 172.966 174.900 0.069 0.000 1.399 52 G CA -0.491 44.594 45.100 -0.026 0.000 0.890 52 G HN 0.587 nan 8.290 nan 0.000 0.485 53 Y N -0.633 119.656 120.300 -0.018 0.000 2.615 53 Y HA 0.668 5.218 4.550 0.000 0.000 0.341 53 Y C -0.229 175.659 175.900 -0.019 0.000 1.089 53 Y CA -1.874 56.206 58.100 -0.033 0.000 1.049 53 Y CB 1.134 39.573 38.460 -0.034 0.000 1.296 53 Y HN 0.579 nan 8.280 nan 0.000 0.470 54 N N 0.776 119.546 118.700 0.115 0.000 2.530 54 N HA 0.620 5.360 4.740 0.000 0.000 0.273 54 N C -0.153 175.415 175.510 0.097 0.000 1.173 54 N CA 0.492 53.570 53.050 0.047 0.000 0.967 54 N CB 1.611 40.098 38.487 0.001 0.000 1.109 54 N HN 1.249 nan 8.380 nan 0.000 0.453 55 G N 0.174 109.000 108.800 0.045 0.000 2.348 55 G HA2 0.284 4.244 3.960 0.000 0.000 0.296 55 G HA3 0.284 4.244 3.960 0.000 0.000 0.296 55 G C -1.063 173.867 174.900 0.049 0.000 1.258 55 G CA -0.711 44.429 45.100 0.067 0.000 0.868 55 G HN 0.432 nan 8.290 nan 0.000 0.488 56 M N 0.971 120.599 119.600 0.047 0.000 2.291 56 M HA 0.408 4.888 4.480 0.000 0.000 0.324 56 M C -2.160 174.140 176.300 -0.000 0.000 1.148 56 M CA -2.260 53.063 55.300 0.037 0.000 1.104 56 M CB 0.038 32.651 32.600 0.021 0.000 1.483 56 M HN 0.184 nan 8.290 nan 0.000 0.467 57 P HA 0.081 nan 4.420 nan 0.000 0.269 57 P C -0.636 176.643 177.300 -0.034 0.000 1.215 57 P CA -0.195 62.892 63.100 -0.023 0.000 0.780 57 P CB 0.171 31.860 31.700 -0.018 0.000 0.898 58 N N 1.151 119.830 118.700 -0.034 0.000 2.356 58 N HA 0.200 4.940 4.740 0.000 0.000 0.252 58 N C 1.450 176.942 175.510 -0.030 0.000 1.241 58 N CA 1.665 54.697 53.050 -0.029 0.000 0.861 58 N CB -0.437 38.034 38.487 -0.026 0.000 1.075 58 N HN 0.766 nan 8.380 nan 0.000 0.461 59 G N -0.013 108.770 108.800 -0.028 0.000 2.136 59 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 59 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 59 G C 0.056 174.923 174.900 -0.055 0.000 0.989 59 G CA 0.311 45.392 45.100 -0.033 0.000 0.682 59 G HN 0.661 nan 8.290 nan 0.000 0.522 65 L N 7.611 128.799 121.223 -0.057 0.000 2.426 65 L HA 0.494 4.834 4.340 0.000 0.000 0.271 65 L C -1.464 175.292 176.870 -0.189 0.000 1.169 65 L CA -0.734 54.007 54.840 -0.165 0.000 0.836 65 L CB 0.200 42.152 42.059 -0.179 0.000 1.112 65 L HN 0.425 nan 8.230 nan 0.000 0.465 66 P HA 0.025 nan 4.420 nan 0.000 0.274 66 P C -0.616 176.473 177.300 -0.352 0.000 1.246 66 P CA -0.242 62.466 63.100 -0.654 0.000 0.795 66 P CB 0.456 31.301 31.700 -1.424 0.000 1.006 67 W N -1.172 120.194 121.300 0.110 0.000 3.834 67 W HA -0.193 4.467 4.660 0.000 0.000 0.320 67 W C 1.376 178.005 176.519 0.184 0.000 1.201 67 W CA 0.524 57.947 57.345 0.131 0.000 0.701 67 W CB -2.590 26.948 29.460 0.129 0.000 2.264 67 W HN 0.604 nan 8.180 nan 0.000 1.413 68 R N 1.147 121.830 120.500 0.304 0.000 2.092 68 R HA -0.075 4.265 4.340 0.000 0.000 0.231 68 R C 2.370 178.699 176.300 0.049 0.000 1.119 68 R CA 1.871 58.082 56.100 0.184 0.000 0.970 68 R CB -0.127 30.268 30.300 0.158 0.000 0.864 68 R HN 0.238 nan 8.270 nan 0.000 0.440 69 R N -0.640 119.905 120.500 0.073 0.000 2.092 69 R HA -0.049 4.291 4.340 0.000 0.000 0.231 69 R C 2.187 178.505 176.300 0.029 0.000 1.119 69 R CA 1.860 57.979 56.100 0.032 0.000 0.970 69 R CB -0.322 30.003 30.300 0.041 0.000 0.864 69 R HN 0.242 nan 8.270 nan 0.000 0.440 70 T N 0.968 115.568 114.554 0.077 0.000 2.708 70 T HA -0.125 4.226 4.350 0.000 0.000 0.266 70 T C 1.981 176.695 174.700 0.025 0.000 1.037 70 T CA 1.469 63.605 62.100 0.059 0.000 1.146 70 T CB -0.219 68.707 68.868 0.096 0.000 0.865 70 T HN 0.376 nan 8.240 nan 0.000 0.435 71 A N 1.439 124.276 122.820 0.029 0.000 1.898 71 A HA -0.114 4.207 4.320 0.000 0.000 0.216 71 A C 2.187 179.687 177.584 -0.141 0.000 1.181 71 A CA 1.620 53.609 52.037 -0.079 0.000 0.620 71 A CB -0.547 18.293 19.000 -0.268 0.000 0.819 71 A HN 0.559 nan 8.150 nan 0.000 0.442 72 E N 0.015 120.131 120.200 -0.140 0.000 2.058 72 E HA -0.183 4.167 4.350 0.000 0.000 0.194 72 E C 1.920 178.463 176.600 -0.095 0.000 0.997 72 E CA 1.398 57.716 56.400 -0.137 0.000 0.801 72 E CB -0.249 29.378 29.700 -0.122 0.000 0.746 72 E HN 0.693 nan 8.360 nan 0.000 0.450 73 N N 0.501 119.163 118.700 -0.063 0.000 2.142 73 N HA -0.084 4.656 4.740 0.000 0.000 0.186 73 N C 0.585 176.068 175.510 -0.045 0.000 1.023 73 N CA 0.601 53.623 53.050 -0.047 0.000 0.852 73 N CB 0.138 38.607 38.487 -0.029 0.000 0.998 73 N HN 0.062 nan 8.380 nan 0.000 0.424 78 K N 0.794 120.920 120.400 -0.456 0.000 2.404 78 K HA 0.170 4.490 4.320 0.000 0.000 0.194 78 K C -0.586 175.590 176.600 -0.708 0.000 1.023 78 K CA 0.385 56.288 56.287 -0.639 0.000 1.094 78 K CB 0.229 32.224 32.500 -0.842 0.000 0.841 78 K HN 0.501 nan 8.250 nan 0.000 0.523 79 Y N 0.107 120.370 120.300 -0.061 0.000 2.470 79 Y HA 0.213 4.763 4.550 0.000 0.000 0.352 79 Y C -2.003 173.845 175.900 -0.087 0.000 0.967 79 Y CA -2.621 55.452 58.100 -0.045 0.000 1.121 79 Y CB 0.494 38.960 38.460 0.010 0.000 1.149 79 Y HN -0.022 nan 8.280 nan 0.000 0.641 80 P HA -0.089 nan 4.420 nan 0.000 0.225 80 P C 0.567 177.782 177.300 -0.142 0.000 1.156 80 P CA 1.481 64.442 63.100 -0.231 0.000 0.787 80 P CB 0.290 31.709 31.700 -0.470 0.000 0.802 81 Y N -1.054 119.290 120.300 0.073 0.000 2.481 81 Y HA 0.151 4.701 4.550 0.000 0.000 0.258 81 Y C 1.553 177.479 175.900 0.044 0.000 1.103 81 Y CA -0.685 57.446 58.100 0.053 0.000 1.287 81 Y CB 0.391 38.882 38.460 0.050 0.000 1.108 81 Y HN -0.291 nan 8.280 nan 0.000 0.529 82 V N 1.213 121.248 119.914 0.201 0.000 2.763 82 V HA -0.059 4.061 4.120 0.000 0.000 0.306 82 V C -0.235 175.913 176.094 0.090 0.000 1.059 82 V CA -0.286 62.106 62.300 0.153 0.000 1.138 82 V CB 0.220 32.143 31.823 0.166 0.000 0.940 82 V HN 0.273 nan 8.190 nan 0.000 0.489 83 C N 6.936 126.284 119.300 0.080 0.000 2.322 83 C HA 0.507 4.968 4.460 0.000 0.000 0.324 83 C C 0.188 175.249 174.990 0.118 0.000 1.284 83 C CA -0.775 58.262 59.018 0.032 0.000 1.606 83 C CB -0.135 27.598 27.740 -0.011 0.000 2.251 83 C HN 0.981 nan 8.230 nan 0.000 0.502 84 H N 1.113 120.156 119.070 -0.045 0.000 2.615 84 H HA 0.214 4.770 4.556 0.000 0.000 0.363 84 H C 1.256 176.545 175.328 -0.064 0.000 1.148 84 H CA 0.017 56.035 56.048 -0.050 0.000 1.401 84 H CB 1.120 30.856 29.762 -0.044 0.000 1.461 84 H HN 0.868 nan 8.280 nan 0.000 0.588 85 A N 3.128 125.972 122.820 0.040 0.000 1.940 85 A HA -0.305 4.015 4.320 0.000 0.000 0.221 85 A C 2.035 179.616 177.584 -0.005 0.000 1.190 85 A CA 2.229 54.261 52.037 -0.009 0.000 0.647 85 A CB -0.431 18.559 19.000 -0.018 0.000 0.821 85 A HN 0.813 nan 8.150 nan 0.000 0.457 86 E N -0.488 119.725 120.200 0.022 0.000 2.072 86 E HA -0.083 4.267 4.350 0.000 0.000 0.191 86 E C 1.972 178.574 176.600 0.003 0.000 0.985 86 E CA 0.973 57.381 56.400 0.012 0.000 0.801 86 E CB -0.342 29.372 29.700 0.023 0.000 0.750 86 E HN 0.652 nan 8.360 nan 0.000 0.452 87 L N 0.880 122.110 121.223 0.011 0.000 2.017 87 L HA -0.218 4.122 4.340 0.000 0.000 0.208 87 L C 1.673 178.522 176.870 -0.036 0.000 1.073 87 L CA 1.410 56.240 54.840 -0.016 0.000 0.745 87 L CB -0.130 41.913 42.059 -0.025 0.000 0.894 87 L HN 0.128 nan 8.230 nan 0.000 0.432 88 N N 0.373 119.040 118.700 -0.055 0.000 2.142 88 N HA -0.133 4.607 4.740 0.000 0.000 0.186 88 N C 1.845 177.310 175.510 -0.075 0.000 1.023 88 N CA 1.466 54.459 53.050 -0.096 0.000 0.852 88 N CB -0.380 37.995 38.487 -0.187 0.000 0.998 88 N HN 0.513 nan 8.380 nan 0.000 0.424 89 A N 1.256 124.044 122.820 -0.052 0.000 1.902 89 A HA -0.078 4.242 4.320 0.000 0.000 0.217 89 A C 2.327 179.894 177.584 -0.028 0.000 1.181 89 A CA 0.957 52.975 52.037 -0.032 0.000 0.623 89 A CB -0.643 18.347 19.000 -0.017 0.000 0.818 89 A HN 0.215 nan 8.150 nan 0.000 0.443 90 I N -0.750 119.804 120.570 -0.027 0.000 2.252 90 I HA -0.237 3.933 4.170 0.000 0.000 0.245 90 I C 2.410 178.512 176.117 -0.024 0.000 1.102 90 I CA 1.006 62.292 61.300 -0.023 0.000 1.385 90 I CB -0.241 37.748 38.000 -0.018 0.000 1.064 90 I HN 0.256 nan 8.210 nan 0.000 0.414 91 M N 0.072 119.654 119.600 -0.030 0.000 2.296 91 M HA -0.110 4.370 4.480 0.000 0.000 0.265 91 M C 1.574 177.858 176.300 -0.027 0.000 1.064 91 M CA 1.409 56.691 55.300 -0.030 0.000 1.109 91 M CB -1.342 31.236 32.600 -0.037 0.000 1.396 91 M HN 0.231 nan 8.290 nan 0.000 0.430 92 N N 1.058 119.741 118.700 -0.029 0.000 2.446 92 N HA -0.015 4.725 4.740 0.000 0.000 0.179 92 N C 1.049 176.551 175.510 -0.013 0.000 1.054 92 N CA 0.633 53.671 53.050 -0.020 0.000 0.905 92 N CB -0.337 38.138 38.487 -0.019 0.000 0.973 92 N HN 0.398 nan 8.380 nan 0.000 0.448 99 K N 1.657 122.043 120.400 -0.023 0.000 1.895 99 K HA -0.287 4.033 4.320 0.000 0.000 0.109 99 K C 0.938 177.523 176.600 -0.024 0.000 1.156 99 K CA 2.827 59.101 56.287 -0.022 0.000 0.435 99 K CB -1.425 31.060 32.500 -0.025 0.000 0.569 99 K HN 1.453 nan 8.250 nan 0.000 0.960 100 G N 0.297 109.079 108.800 -0.030 0.000 4.928 100 G HA2 0.450 4.410 3.960 0.000 0.000 0.321 100 G HA3 0.450 4.410 3.960 0.000 0.000 0.321 100 G C -0.351 174.520 174.900 -0.048 0.000 1.455 100 G CA -0.407 44.673 45.100 -0.033 0.000 1.081 100 G HN 0.527 nan 8.290 nan 0.000 0.569 101 C N -0.183 119.083 119.300 -0.057 0.000 2.345 101 C HA 0.799 5.259 4.460 0.000 0.000 0.369 101 C C 0.854 175.787 174.990 -0.095 0.000 1.273 101 C CA -0.304 58.667 59.018 -0.078 0.000 2.310 101 C CB 1.469 29.162 27.740 -0.078 0.000 2.219 101 C HN 0.494 nan 8.230 nan 0.000 0.587 102 S N 0.660 116.288 115.700 -0.119 0.000 2.537 102 S HA 0.632 5.102 4.470 0.000 0.000 0.301 102 S C -0.702 173.804 174.600 -0.156 0.000 1.092 102 S CA -0.382 57.721 58.200 -0.161 0.000 1.048 102 S CB 1.306 64.394 63.200 -0.188 0.000 1.053 102 S HN 0.719 nan 8.310 nan 0.000 0.501 103 M N 3.315 122.798 119.600 -0.194 0.000 2.181 103 M HA 0.473 4.953 4.480 0.000 0.000 0.323 103 M C -2.103 174.082 176.300 -0.191 0.000 1.004 103 M CA -0.578 54.648 55.300 -0.124 0.000 0.941 103 M CB 0.766 33.311 32.600 -0.092 0.000 1.579 103 M HN 0.674 nan 8.290 nan 0.000 0.427 104 Y N 3.809 124.061 120.300 -0.081 0.000 2.327 104 Y HA 0.581 5.131 4.550 0.000 0.000 0.336 104 Y C -0.246 175.648 175.900 -0.010 0.000 1.035 104 Y CA -0.353 57.719 58.100 -0.046 0.000 1.165 104 Y CB 1.506 39.927 38.460 -0.065 0.000 1.181 104 Y HN 0.488 nan 8.280 nan 0.000 0.494 105 V N 3.045 123.048 119.914 0.148 0.000 2.841 105 V HA 0.619 4.739 4.120 0.000 0.000 0.310 105 V C 0.326 176.516 176.094 0.159 0.000 1.090 105 V CA -0.399 61.963 62.300 0.103 0.000 0.930 105 V CB 1.855 33.705 31.823 0.045 0.000 1.014 105 V HN 0.890 nan 8.190 nan 0.000 0.425 106 A N 5.445 128.277 122.820 0.020 0.000 1.969 106 A HA 0.160 4.480 4.320 0.000 0.000 0.218 106 A C 0.513 178.188 177.584 0.151 0.000 1.169 106 A CA 1.632 53.648 52.037 -0.035 0.000 0.635 106 A CB -0.162 18.432 19.000 -0.676 0.000 0.810 106 A HN 0.974 nan 8.150 nan 0.000 0.445 107 L N -2.326 118.966 121.223 0.115 0.000 2.408 107 L HA 0.616 4.956 4.340 0.000 0.000 0.268 107 L C -0.757 176.210 176.870 0.163 0.000 0.986 107 L CA -1.080 53.860 54.840 0.167 0.000 0.820 107 L CB 1.352 43.467 42.059 0.093 0.000 1.303 107 L HN 0.233 nan 8.230 nan 0.000 0.411 108 F N 6.661 126.635 119.950 0.041 0.000 2.604 108 F HA 0.208 4.735 4.527 0.000 0.000 0.393 108 F C -1.655 174.108 175.800 -0.063 0.000 1.043 108 F CA -0.280 57.629 58.000 -0.152 0.000 1.227 108 F CB 0.211 38.962 39.000 -0.414 0.000 1.016 108 F HN 0.456 nan 8.300 nan 0.000 0.556 109 P HA 0.044 nan 4.420 nan 0.000 0.269 109 P C -0.549 176.719 177.300 -0.054 0.000 1.209 109 P CA -0.564 62.417 63.100 -0.199 0.000 0.776 109 P CB 0.184 31.768 31.700 -0.193 0.000 0.876 110 C N 2.171 121.479 119.300 0.013 0.000 2.553 110 C HA 0.213 4.674 4.460 0.000 0.000 0.345 110 C C 2.118 177.062 174.990 -0.077 0.000 1.369 110 C CA -0.383 58.644 59.018 0.016 0.000 2.447 110 C CB -0.313 27.478 27.740 0.085 0.000 2.358 110 C HN 0.673 nan 8.230 nan 0.000 0.676 111 N N 1.178 119.821 118.700 -0.094 0.000 2.223 111 N HA -0.171 4.569 4.740 0.000 0.000 0.185 111 N C 1.163 176.590 175.510 -0.138 0.000 1.016 111 N CA 1.612 54.570 53.050 -0.154 0.000 0.863 111 N CB -0.523 37.891 38.487 -0.123 0.000 0.983 111 N HN 0.810 nan 8.380 nan 0.000 0.429 112 E N 0.902 121.046 120.200 -0.094 0.000 2.072 112 E HA -0.042 4.308 4.350 0.000 0.000 0.191 112 E C 2.205 178.758 176.600 -0.078 0.000 0.985 112 E CA 0.672 57.019 56.400 -0.090 0.000 0.801 112 E CB -0.529 29.109 29.700 -0.104 0.000 0.750 112 E HN 0.400 nan 8.360 nan 0.000 0.452 113 C N 1.042 120.311 119.300 -0.052 0.000 2.440 113 C HA -0.028 4.432 4.460 0.000 0.000 0.278 113 C C 2.887 177.862 174.990 -0.026 0.000 1.295 113 C CA 0.633 59.641 59.018 -0.017 0.000 1.738 113 C CB -1.024 26.741 27.740 0.041 0.000 1.987 113 C HN 0.481 nan 8.230 nan 0.000 0.492 114 A N 0.969 123.711 122.820 -0.130 0.000 1.892 114 A HA -0.255 4.065 4.320 0.000 0.000 0.218 114 A C 2.139 179.665 177.584 -0.096 0.000 1.188 114 A CA 1.925 53.801 52.037 -0.269 0.000 0.631 114 A CB -0.489 18.042 19.000 -0.783 0.000 0.822 114 A HN 0.709 nan 8.150 nan 0.000 0.447 115 K N -0.835 119.504 120.400 -0.102 0.000 2.063 115 K HA -0.121 4.199 4.320 0.000 0.000 0.208 115 K C 1.798 178.395 176.600 -0.007 0.000 1.048 115 K CA 1.481 57.739 56.287 -0.048 0.000 0.928 115 K CB -0.429 32.037 32.500 -0.057 0.000 0.713 115 K HN 0.353 nan 8.250 nan 0.000 0.442 116 L N 0.949 122.167 121.223 -0.008 0.000 2.017 116 L HA -0.172 4.168 4.340 0.000 0.000 0.208 116 L C 2.218 179.104 176.870 0.026 0.000 1.073 116 L CA 1.521 56.362 54.840 0.002 0.000 0.745 116 L CB -0.418 41.636 42.059 -0.008 0.000 0.894 116 L HN 0.142 nan 8.230 nan 0.000 0.432 117 I N -0.900 119.707 120.570 0.062 0.000 2.226 117 I HA -0.316 3.855 4.170 0.000 0.000 0.245 117 I C 2.342 178.516 176.117 0.096 0.000 1.100 117 I CA 1.404 62.757 61.300 0.089 0.000 1.374 117 I CB -0.224 37.881 38.000 0.175 0.000 1.057 117 I HN 0.174 nan 8.210 nan 0.000 0.413 118 I N 0.008 120.657 120.570 0.132 0.000 2.142 118 I HA -0.279 3.891 4.170 0.000 0.000 0.240 118 I C 2.496 178.645 176.117 0.054 0.000 1.078 118 I CA 1.126 62.493 61.300 0.110 0.000 1.343 118 I CB -0.426 37.643 38.000 0.115 0.000 1.046 118 I HN 0.255 nan 8.210 nan 0.000 0.405 119 Q N 0.575 120.395 119.800 0.034 0.000 2.291 119 Q HA -0.079 4.261 4.340 0.000 0.000 0.206 119 Q C 2.272 178.279 176.000 0.011 0.000 0.976 119 Q CA 1.467 57.280 55.803 0.017 0.000 0.875 119 Q CB -0.501 28.241 28.738 0.006 0.000 0.927 119 Q HN 0.569 nan 8.270 nan 0.000 0.450 120 A N -0.299 122.528 122.820 0.012 0.000 2.119 120 A HA 0.243 4.563 4.320 0.000 0.000 0.217 120 A C 1.595 179.178 177.584 -0.002 0.000 1.153 120 A CA 1.260 53.298 52.037 0.002 0.000 0.692 120 A CB -0.261 18.738 19.000 -0.002 0.000 0.799 120 A HN 0.432 nan 8.150 nan 0.000 0.458 121 G N -1.299 107.504 108.800 0.005 0.000 2.157 121 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 121 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 121 G C 0.131 175.024 174.900 -0.011 0.000 0.982 121 G CA 0.094 45.194 45.100 -0.000 0.000 0.650 121 G HN 0.448 nan 8.290 nan 0.000 0.527 122 I N 0.727 121.288 120.570 -0.015 0.000 2.556 122 I HA 0.175 4.346 4.170 0.000 0.000 0.284 122 I C 1.369 177.457 176.117 -0.049 0.000 1.114 122 I CA -0.129 61.145 61.300 -0.042 0.000 1.418 122 I CB 0.923 38.890 38.000 -0.055 0.000 1.394 122 I HN -0.106 nan 8.210 nan 0.000 0.552 123 K N 4.598 124.959 120.400 -0.066 0.000 2.354 123 K HA 0.241 4.561 4.320 0.000 0.000 0.194 123 K C 0.091 176.634 176.600 -0.096 0.000 1.038 123 K CA 0.365 56.616 56.287 -0.060 0.000 1.052 123 K CB 0.398 32.872 32.500 -0.044 0.000 0.861 123 K HN 0.594 nan 8.250 nan 0.000 0.535 124 E N 0.393 120.512 120.200 -0.135 0.000 2.321 124 E HA 0.304 4.654 4.350 0.000 0.000 0.278 124 E C -1.640 174.831 176.600 -0.214 0.000 0.902 124 E CA -0.476 55.829 56.400 -0.159 0.000 0.758 124 E CB 2.180 31.799 29.700 -0.134 0.000 1.213 124 E HN -0.274 nan 8.360 nan 0.000 0.426 125 V N 5.345 125.134 119.914 -0.209 0.000 2.407 125 V HA 0.421 4.541 4.120 0.000 0.000 0.291 125 V C -0.620 175.458 176.094 -0.027 0.000 1.018 125 V CA -0.658 61.528 62.300 -0.190 0.000 0.842 125 V CB 1.228 32.846 31.823 -0.341 0.000 0.996 125 V HN 0.552 nan 8.190 nan 0.000 0.426 126 I N 6.774 127.247 120.570 -0.163 0.000 2.330 126 I HA 0.538 4.708 4.170 0.000 0.000 0.289 126 I C -0.315 175.833 176.117 0.051 0.000 1.001 126 I CA -0.100 61.109 61.300 -0.151 0.000 1.193 126 I CB 0.851 38.535 38.000 -0.527 0.000 1.345 126 I HN 0.582 nan 8.210 nan 0.000 0.461 127 F N 4.519 124.556 119.950 0.146 0.000 2.546 127 F HA 0.703 5.230 4.527 0.000 0.000 0.320 127 F C 0.592 176.581 175.800 0.316 0.000 1.076 127 F CA -1.091 57.035 58.000 0.210 0.000 0.928 127 F CB 1.398 40.543 39.000 0.242 0.000 1.189 127 F HN 0.388 nan 8.300 nan 0.000 0.465 128 M N 1.693 121.570 119.600 0.462 0.000 2.257 128 M HA 0.219 4.699 4.480 0.000 0.000 0.260 128 M C 0.535 177.085 176.300 0.416 0.000 1.102 128 M CA 1.392 56.950 55.300 0.429 0.000 1.169 128 M CB -0.040 32.892 32.600 0.555 0.000 1.323 128 M HN 0.635 nan 8.290 nan 0.000 0.447 129 S N 0.111 116.083 115.700 0.453 0.000 2.475 129 S HA 0.356 4.826 4.470 0.000 0.000 0.298 129 S C -0.605 174.245 174.600 0.415 0.000 1.119 129 S CA -0.691 57.719 58.200 0.350 0.000 1.085 129 S CB 0.754 64.082 63.200 0.213 0.000 1.028 129 S HN 0.409 nan 8.310 nan 0.000 0.489 130 D N 2.975 123.565 120.400 0.317 0.000 2.891 130 D HA 0.305 4.945 4.640 0.000 0.000 0.332 130 D C 1.010 177.341 176.300 0.052 0.000 1.369 130 D CA -0.179 53.934 54.000 0.188 0.000 0.827 130 D CB 0.119 41.071 40.800 0.253 0.000 1.141 130 D HN 0.576 nan 8.370 nan 0.000 0.464 131 K N -0.608 119.745 120.400 -0.078 0.000 2.107 131 K HA -0.196 4.124 4.320 0.000 0.000 0.211 131 K C 0.316 176.714 176.600 -0.337 0.000 1.049 131 K CA 1.415 57.513 56.287 -0.316 0.000 0.927 131 K CB -0.027 32.049 32.500 -0.706 0.000 0.714 131 K HN 0.281 nan 8.250 nan 0.000 0.452 132 Y N -0.481 119.849 120.300 0.050 0.000 2.801 132 Y HA 0.078 4.628 4.550 0.000 0.000 0.318 132 Y C 1.375 177.260 175.900 -0.025 0.000 1.073 132 Y CA -0.477 57.634 58.100 0.019 0.000 1.360 132 Y CB -0.466 38.000 38.460 0.010 0.000 1.220 132 Y HN 0.177 nan 8.280 nan 0.000 0.536 133 H N 0.875 119.932 119.070 -0.022 0.000 2.353 133 H HA -0.162 4.394 4.556 0.000 0.000 0.298 133 H C 0.542 175.827 175.328 -0.072 0.000 1.103 133 H CA 2.144 58.121 56.048 -0.119 0.000 1.293 133 H CB 0.323 30.020 29.762 -0.108 0.000 1.372 133 H HN 0.365 nan 8.280 nan 0.000 0.501 134 D N 0.864 121.347 120.400 0.139 0.000 2.349 134 D HA -0.036 4.604 4.640 0.000 0.000 0.224 134 D C 0.916 177.234 176.300 0.029 0.000 1.029 134 D CA 0.284 54.340 54.000 0.094 0.000 0.879 134 D CB 0.011 40.877 40.800 0.110 0.000 0.906 134 D HN 0.344 nan 8.370 nan 0.000 0.528 135 S N 0.393 116.108 115.700 0.025 0.000 2.593 135 S HA 0.042 4.512 4.470 0.000 0.000 0.269 135 S C 0.956 175.527 174.600 -0.048 0.000 1.334 135 S CA -0.532 57.670 58.200 0.003 0.000 1.015 135 S CB 1.747 64.956 63.200 0.015 0.000 0.912 135 S HN -0.136 nan 8.310 nan 0.000 0.541 136 D N 1.400 121.774 120.400 -0.043 0.000 2.144 136 D HA -0.048 4.592 4.640 0.000 0.000 0.200 136 D C 1.711 177.970 176.300 -0.069 0.000 0.978 136 D CA 1.286 55.253 54.000 -0.054 0.000 0.833 136 D CB -0.286 40.490 40.800 -0.041 0.000 0.961 136 D HN 0.720 nan 8.370 nan 0.000 0.470 137 E N 1.237 121.400 120.200 -0.062 0.000 2.031 137 E HA -0.106 4.244 4.350 0.000 0.000 0.193 137 E C 2.123 178.682 176.600 -0.068 0.000 0.994 137 E CA 1.332 57.696 56.400 -0.060 0.000 0.800 137 E CB -0.323 29.352 29.700 -0.042 0.000 0.752 137 E HN 0.212 nan 8.360 nan 0.000 0.447 138 A N 0.314 123.091 122.820 -0.073 0.000 1.902 138 A HA -0.204 4.116 4.320 0.000 0.000 0.217 138 A C 2.370 179.798 177.584 -0.261 0.000 1.181 138 A CA 2.115 54.068 52.037 -0.139 0.000 0.623 138 A CB -1.076 17.775 19.000 -0.249 0.000 0.818 138 A HN 0.283 nan 8.150 nan 0.000 0.443 139 T N 0.465 114.877 114.554 -0.237 0.000 2.708 139 T HA -0.050 4.300 4.350 0.000 0.000 0.266 139 T C 2.237 176.848 174.700 -0.149 0.000 1.037 139 T CA 1.697 63.671 62.100 -0.210 0.000 1.146 139 T CB -0.539 68.247 68.868 -0.138 0.000 0.865 139 T HN 0.610 nan 8.240 nan 0.000 0.435 140 A N 1.536 124.281 122.820 -0.125 0.000 1.908 140 A HA 0.103 4.423 4.320 0.000 0.000 0.218 140 A C 2.658 180.135 177.584 -0.177 0.000 1.181 140 A CA 1.943 53.907 52.037 -0.120 0.000 0.627 140 A CB -1.151 17.787 19.000 -0.103 0.000 0.818 140 A HN 0.522 nan 8.150 nan 0.000 0.445 141 A N -0.241 122.455 122.820 -0.207 0.000 1.877 141 A HA -0.170 4.150 4.320 0.000 0.000 0.216 141 A C 2.245 179.568 177.584 -0.435 0.000 1.186 141 A CA 1.510 53.319 52.037 -0.380 0.000 0.620 141 A CB -0.506 18.373 19.000 -0.203 0.000 0.822 141 A HN 0.546 nan 8.150 nan 0.000 0.443 142 R N -1.191 119.183 120.500 -0.211 0.000 2.091 142 R HA -0.153 4.187 4.340 0.000 0.000 0.238 142 R C 2.118 178.462 176.300 0.073 0.000 1.136 142 R CA 1.522 57.545 56.100 -0.128 0.000 0.959 142 R CB -0.631 29.579 30.300 -0.150 0.000 0.856 142 R HN 0.496 nan 8.270 nan 0.000 0.437 143 L N 1.185 122.401 121.223 -0.011 0.000 2.017 143 L HA -0.127 4.214 4.340 0.000 0.000 0.208 143 L C 2.014 178.898 176.870 0.024 0.000 1.073 143 L CA 1.575 56.432 54.840 0.029 0.000 0.745 143 L CB -0.471 41.581 42.059 -0.012 0.000 0.894 143 L HN 0.130 nan 8.230 nan 0.000 0.432 144 L N -1.657 119.513 121.223 -0.088 0.000 2.012 144 L HA -0.245 4.095 4.340 0.000 0.000 0.210 144 L C 2.468 179.360 176.870 0.038 0.000 1.073 144 L CA 1.247 56.026 54.840 -0.100 0.000 0.748 144 L CB -0.617 41.287 42.059 -0.259 0.000 0.891 144 L HN 0.206 nan 8.230 nan 0.000 0.431 145 F N 0.359 120.361 119.950 0.087 0.000 2.102 145 F HA -0.211 4.316 4.527 0.000 0.000 0.298 145 F C 2.532 178.460 175.800 0.213 0.000 1.105 145 F CA 1.033 59.136 58.000 0.173 0.000 1.239 145 F CB -1.080 38.094 39.000 0.291 0.000 0.991 145 F HN 0.171 nan 8.300 nan 0.000 0.474 146 N N 0.020 118.979 118.700 0.430 0.000 2.166 146 N HA -0.158 4.582 4.740 0.000 0.000 0.186 146 N C 1.963 177.574 175.510 0.167 0.000 1.019 146 N CA 1.289 54.504 53.050 0.275 0.000 0.856 146 N CB -0.476 38.157 38.487 0.242 0.000 0.993 146 N HN 0.306 nan 8.380 nan 0.000 0.426 147 M N 0.199 119.881 119.600 0.137 0.000 2.159 147 M HA -0.059 4.421 4.480 0.000 0.000 0.263 147 M C 1.771 178.125 176.300 0.089 0.000 1.063 147 M CA 1.367 56.720 55.300 0.089 0.000 1.110 147 M CB -0.105 32.531 32.600 0.060 0.000 1.374 147 M HN 0.096 nan 8.290 nan 0.000 0.411 148 A N -0.532 122.361 122.820 0.122 0.000 2.308 148 A HA 0.450 4.770 4.320 0.000 0.000 0.217 148 A C 1.454 179.102 177.584 0.107 0.000 1.216 148 A CA 0.548 52.651 52.037 0.109 0.000 0.864 148 A CB -0.438 18.639 19.000 0.127 0.000 0.902 148 A HN 0.620 nan 8.150 nan 0.000 0.499 149 G N -0.794 108.076 108.800 0.118 0.000 2.182 149 G HA2 -0.161 3.799 3.960 0.000 0.000 0.248 149 G HA3 -0.161 3.799 3.960 0.000 0.000 0.248 149 G C -0.040 174.904 174.900 0.074 0.000 1.042 149 G CA 0.196 45.346 45.100 0.082 0.000 0.775 149 G HN 0.794 nan 8.290 nan 0.000 0.501 150 V N 1.196 121.186 119.914 0.125 0.000 2.370 150 V HA 0.486 4.606 4.120 0.000 0.000 0.279 150 V C 1.008 177.118 176.094 0.027 0.000 1.029 150 V CA -0.117 62.211 62.300 0.048 0.000 0.870 150 V CB 1.483 33.326 31.823 0.033 0.000 0.984 150 V HN 0.355 nan 8.190 nan 0.000 0.451 151 T N 6.966 121.487 114.554 -0.054 0.000 2.901 151 T HA 0.465 4.815 4.350 0.000 0.000 0.301 151 T C -0.406 174.265 174.700 -0.048 0.000 1.012 151 T CA 0.310 62.350 62.100 -0.101 0.000 1.135 151 T CB -0.045 68.766 68.868 -0.093 0.000 0.936 151 T HN 0.523 nan 8.240 nan 0.000 0.539 152 F N 1.375 121.327 119.950 0.004 0.000 2.556 152 F HA 0.813 5.340 4.527 0.000 0.000 0.314 152 F C -0.310 175.676 175.800 0.309 0.000 1.106 152 F CA -1.524 56.558 58.000 0.137 0.000 0.911 152 F CB 1.497 40.632 39.000 0.226 0.000 1.190 152 F HN 0.535 nan 8.300 nan 0.000 0.448 153 R N 1.829 122.573 120.500 0.407 0.000 2.626 153 R HA 0.491 4.832 4.340 0.000 0.000 0.274 153 R C -1.653 174.403 176.300 -0.407 0.000 1.031 153 R CA -1.150 55.022 56.100 0.120 0.000 0.898 153 R CB 2.147 32.451 30.300 0.006 0.000 1.222 153 R HN 0.789 nan 8.270 nan 0.000 0.455 154 K N 2.412 122.465 120.400 -0.578 0.000 2.322 154 K HA 0.121 4.441 4.320 0.000 0.000 0.283 154 K C -1.062 175.358 176.600 -0.300 0.000 1.042 154 K CA -0.422 55.330 56.287 -0.891 0.000 0.958 154 K CB 0.521 32.799 32.500 -0.371 0.000 0.984 154 K HN 0.516 nan 8.250 nan 0.000 0.473 155 F N 6.044 125.791 119.950 -0.338 0.000 2.410 155 F HA 0.301 4.829 4.527 0.000 0.000 0.348 155 F C -0.389 175.376 175.800 -0.058 0.000 1.106 155 F CA -0.828 57.110 58.000 -0.103 0.000 1.163 155 F CB 0.559 39.568 39.000 0.016 0.000 1.129 155 F HN 0.298 nan 8.300 nan 0.000 0.516 156 I N 8.507 128.618 120.570 -0.764 0.000 2.405 156 I HA 0.245 4.415 4.170 0.000 0.000 0.280 156 I C -2.221 173.386 176.117 -0.850 0.000 1.027 156 I CA -1.990 58.958 61.300 -0.587 0.000 1.161 156 I CB 0.861 38.676 38.000 -0.309 0.000 1.300 156 I HN 0.423 nan 8.210 nan 0.000 0.463 157 P HA 0.329 nan 4.420 nan 0.000 0.276 157 P C 0.193 177.362 177.300 -0.217 0.000 1.252 157 P CA -0.406 62.440 63.100 -0.423 0.000 0.802 157 P CB 1.779 33.404 31.700 -0.124 0.000 1.035 158 K N 0.488 120.812 120.400 -0.126 0.000 1.997 158 K HA 0.062 4.382 4.320 0.000 0.000 0.212 158 K C 0.796 177.358 176.600 -0.064 0.000 1.033 158 K CA 0.913 57.152 56.287 -0.080 0.000 0.950 158 K CB -1.085 31.388 32.500 -0.045 0.000 0.751 158 K HN 0.496 nan 8.250 nan 0.000 0.444 159 C N 0.388 119.659 119.300 -0.049 0.000 2.466 159 C HA 0.297 4.757 4.460 0.000 0.000 0.379 159 C C 2.183 177.139 174.990 -0.056 0.000 1.251 159 C CA -0.340 58.650 59.018 -0.046 0.000 2.263 159 C CB 0.670 28.387 27.740 -0.038 0.000 2.511 159 C HN 0.610 nan 8.230 nan 0.000 0.573 160 S N 2.172 117.837 115.700 -0.057 0.000 2.453 160 S HA 0.046 4.516 4.470 0.000 0.000 0.231 160 S C 0.582 175.134 174.600 -0.080 0.000 1.005 160 S CA 1.062 59.221 58.200 -0.069 0.000 0.949 160 S CB -0.222 62.946 63.200 -0.053 0.000 0.774 160 S HN 0.774 nan 8.310 nan 0.000 0.510 161 K N 0.509 120.872 120.400 -0.062 0.000 2.378 161 K HA 0.618 4.938 4.320 0.000 0.000 0.252 161 K C -1.608 174.959 176.600 -0.056 0.000 0.931 161 K CA -0.563 55.689 56.287 -0.059 0.000 0.794 161 K CB 1.457 33.931 32.500 -0.043 0.000 1.181 161 K HN 0.152 nan 8.250 nan 0.000 0.425 162 I N 3.813 124.348 120.570 -0.058 0.000 2.447 162 I HA 0.278 4.448 4.170 0.000 0.000 0.287 162 I C -0.867 175.215 176.117 -0.059 0.000 1.023 162 I CA -1.196 60.071 61.300 -0.055 0.000 1.083 162 I CB 2.044 40.011 38.000 -0.054 0.000 1.245 162 I HN 0.219 nan 8.210 nan 0.000 0.434 163 V N 6.655 126.531 119.914 -0.063 0.000 2.394 163 V HA 0.379 4.499 4.120 0.000 0.000 0.282 163 V C 0.138 176.167 176.094 -0.108 0.000 1.031 163 V CA -0.581 61.670 62.300 -0.082 0.000 0.881 163 V CB 1.611 33.391 31.823 -0.072 0.000 0.982 163 V HN 0.399 nan 8.190 nan 0.000 0.451 164 I N 4.147 124.620 120.570 -0.161 0.000 2.304 164 I HA 0.378 4.548 4.170 0.000 0.000 0.291 164 I C -0.242 175.652 176.117 -0.372 0.000 1.018 164 I CA -0.149 61.004 61.300 -0.246 0.000 1.260 164 I CB 1.248 39.071 38.000 -0.295 0.000 1.390 164 I HN 0.642 nan 8.210 nan 0.000 0.475 165 D N 5.728 125.958 120.400 -0.283 0.000 2.425 165 D HA 0.291 4.931 4.640 0.000 0.000 0.240 165 D C 0.560 176.765 176.300 -0.159 0.000 1.080 165 D CA -0.429 53.425 54.000 -0.243 0.000 0.836 165 D CB 0.793 41.529 40.800 -0.106 0.000 1.125 165 D HN 0.300 nan 8.370 nan 0.000 0.525 166 F N 1.123 121.073 119.950 0.000 0.000 2.502 166 F HA -0.042 4.485 4.527 0.000 0.000 0.298 166 F C 1.516 177.316 175.800 -0.000 0.000 1.111 166 F CA 0.119 58.119 58.000 0.001 0.000 1.445 166 F CB 0.335 39.336 39.000 0.001 0.000 1.081 166 F HN 0.311 nan 8.300 nan 0.000 0.558 167 D N -0.412 120.075 120.400 0.145 0.000 2.347 167 D HA -0.105 4.535 4.640 0.000 0.000 0.215 167 D C 2.198 178.531 176.300 0.055 0.000 0.976 167 D CA 1.018 55.068 54.000 0.083 0.000 0.884 167 D CB -0.382 40.449 40.800 0.052 0.000 0.915 167 D HN 0.190 nan 8.370 nan 0.000 0.526 168 S N -0.435 115.293 115.700 0.047 0.000 2.584 168 S HA -0.064 4.406 4.470 0.000 0.000 0.240 168 S C 0.865 175.483 174.600 0.030 0.000 0.975 168 S CA -0.045 58.170 58.200 0.025 0.000 0.949 168 S CB -0.122 63.083 63.200 0.007 0.000 0.761 168 S HN 0.292 nan 8.310 nan 0.000 0.536 169 I N 0.000 120.597 120.570 0.045 0.000 2.984 169 I HA 0.000 4.170 4.170 0.000 0.000 0.288 169 I CA 0.000 61.321 61.300 0.035 0.000 1.566 169 I CB 0.000 38.025 38.000 0.042 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494