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 3fet_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXKFLTVSD DXNFLRQVNT LVAGKGDXDS VIIGEGDAKG LGSKVLYRAK DATA SEQUENCE KGTPFDAVSE GILKIAGNYD YIAIGSTEVG REIAGYLSFK TGFYTATEIF DATA SEQUENCE SLEFNGQKAH TKRFFYGGKT VIEEESDARI LTVAPGVIEA KDLGTTPEIR DATA SEQUENCE DLEIGQSRIK ITKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.494 175.510 -0.026 0.000 1.280 -1 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 -1 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 3 F N 1.617 121.742 119.950 0.290 0.000 2.508 3 F HA 0.566 5.094 4.527 0.000 0.000 0.325 3 F C -0.017 175.803 175.800 0.033 0.000 1.090 3 F CA -1.146 56.970 58.000 0.193 0.000 0.945 3 F CB 1.520 40.583 39.000 0.106 0.000 1.156 3 F HN 0.301 nan 8.300 nan 0.000 0.463 4 L N 3.013 124.214 121.223 -0.037 0.000 2.325 4 L HA 0.616 4.956 4.340 0.000 0.000 0.281 4 L C -0.201 176.632 176.870 -0.061 0.000 1.004 4 L CA -0.162 54.476 54.840 -0.338 0.000 0.823 4 L CB 1.404 42.935 42.059 -0.880 0.000 1.236 4 L HN 0.703 nan 8.230 nan 0.000 0.415 5 T N 2.145 116.688 114.554 -0.018 0.000 2.859 5 T HA 0.831 5.181 4.350 0.000 0.000 0.281 5 T C -0.544 174.140 174.700 -0.027 0.000 1.005 5 T CA -0.724 61.373 62.100 -0.003 0.000 1.025 5 T CB 1.616 70.485 68.868 0.002 0.000 0.977 5 T HN 0.354 nan 8.240 nan 0.000 0.458 6 V N 1.801 121.686 119.914 -0.048 0.000 2.686 6 V HA 0.833 4.954 4.120 0.000 0.000 0.306 6 V C -0.210 175.827 176.094 -0.095 0.000 1.065 6 V CA -0.670 61.598 62.300 -0.054 0.000 0.894 6 V CB 1.772 33.564 31.823 -0.052 0.000 1.004 6 V HN 1.178 nan 8.190 nan 0.000 0.424 7 S N 1.342 117.001 115.700 -0.067 0.000 2.588 7 S HA 0.422 4.893 4.470 0.000 0.000 0.269 7 S C -0.750 173.834 174.600 -0.026 0.000 1.157 7 S CA -0.293 57.850 58.200 -0.095 0.000 0.824 7 S CB 2.032 65.169 63.200 -0.106 0.000 1.126 7 S HN 0.961 nan 8.310 nan 0.000 0.464 8 D N 1.054 121.446 120.400 -0.013 0.000 2.358 8 D HA 0.218 4.858 4.640 0.000 0.000 0.224 8 D C 0.128 176.460 176.300 0.053 0.000 1.123 8 D CA 0.011 54.026 54.000 0.024 0.000 0.833 8 D CB 0.102 40.919 40.800 0.028 0.000 0.946 8 D HN 0.465 nan 8.370 nan 0.000 0.505 12 F N 1.620 121.572 119.950 0.004 0.000 2.134 12 F HA -0.087 4.441 4.527 0.000 0.000 0.299 12 F C 2.139 177.942 175.800 0.005 0.000 1.097 12 F CA 0.776 58.779 58.000 0.005 0.000 1.264 12 F CB 0.316 39.321 39.000 0.007 0.000 1.001 12 F HN 0.001 nan 8.300 nan 0.000 0.479 13 L N 1.051 122.403 121.223 0.214 0.000 2.046 13 L HA -0.201 4.139 4.340 0.000 0.000 0.208 13 L C 2.336 179.258 176.870 0.087 0.000 1.077 13 L CA 1.692 56.589 54.840 0.095 0.000 0.747 13 L CB -0.746 41.345 42.059 0.053 0.000 0.896 13 L HN -0.011 nan 8.230 nan 0.000 0.432 14 R N -0.955 119.597 120.500 0.087 0.000 2.091 14 R HA -0.208 4.132 4.340 0.000 0.000 0.238 14 R C 2.193 178.533 176.300 0.065 0.000 1.136 14 R CA 1.919 58.054 56.100 0.059 0.000 0.959 14 R CB -0.447 29.879 30.300 0.044 0.000 0.856 14 R HN 0.578 nan 8.270 nan 0.000 0.437 15 Q N 0.053 119.919 119.800 0.110 0.000 2.050 15 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 15 Q C 2.274 178.341 176.000 0.111 0.000 0.980 15 Q CA 1.543 57.413 55.803 0.111 0.000 0.840 15 Q CB -0.124 28.695 28.738 0.136 0.000 0.898 15 Q HN 0.152 nan 8.270 nan 0.000 0.424 16 V N 1.805 121.804 119.914 0.142 0.000 2.287 16 V HA -0.282 3.839 4.120 0.000 0.000 0.248 16 V C 1.668 177.758 176.094 -0.007 0.000 1.053 16 V CA 2.000 64.335 62.300 0.057 0.000 1.027 16 V CB -0.687 31.141 31.823 0.008 0.000 0.646 16 V HN 0.371 nan 8.190 nan 0.000 0.447 17 N N 0.133 118.832 118.700 -0.000 0.000 2.104 17 N HA -0.150 4.591 4.740 0.000 0.000 0.190 17 N C 1.891 177.373 175.510 -0.045 0.000 1.024 17 N CA 1.965 54.997 53.050 -0.030 0.000 0.853 17 N CB -0.737 37.746 38.487 -0.006 0.000 1.008 17 N HN 0.473 nan 8.380 nan 0.000 0.424 18 T N 1.070 115.614 114.554 -0.017 0.000 2.746 18 T HA -0.101 4.249 4.350 0.000 0.000 0.267 18 T C 1.904 176.580 174.700 -0.041 0.000 1.039 18 T CA 0.671 62.759 62.100 -0.020 0.000 1.142 18 T CB -0.375 68.494 68.868 0.002 0.000 0.866 18 T HN 0.122 nan 8.240 nan 0.000 0.444 19 L N 1.030 122.228 121.223 -0.041 0.000 2.046 19 L HA -0.009 4.332 4.340 0.000 0.000 0.208 19 L C 2.310 179.091 176.870 -0.148 0.000 1.077 19 L CA 1.583 56.383 54.840 -0.068 0.000 0.747 19 L CB -0.481 41.549 42.059 -0.049 0.000 0.896 19 L HN 0.068 nan 8.230 nan 0.000 0.432 20 V N -0.444 119.339 119.914 -0.217 0.000 3.052 20 V HA -0.024 4.097 4.120 0.000 0.000 0.254 20 V C 2.645 178.522 176.094 -0.362 0.000 1.100 20 V CA 0.949 62.987 62.300 -0.437 0.000 1.112 20 V CB -0.496 30.968 31.823 -0.599 0.000 0.738 20 V HN 0.569 nan 8.190 nan 0.000 0.469 21 A N 0.838 123.544 122.820 -0.190 0.000 1.917 21 A HA -0.167 4.153 4.320 0.000 0.000 0.219 21 A C 2.255 179.794 177.584 -0.075 0.000 1.182 21 A CA 2.041 54.011 52.037 -0.112 0.000 0.633 21 A CB -0.976 17.989 19.000 -0.058 0.000 0.819 21 A HN 0.554 nan 8.150 nan 0.000 0.448 22 G N -1.504 107.259 108.800 -0.063 0.000 2.848 22 G HA2 0.037 3.997 3.960 0.000 0.000 0.208 22 G HA3 0.037 3.997 3.960 0.000 0.000 0.208 22 G C 1.371 176.278 174.900 0.012 0.000 1.152 22 G CA 0.707 45.797 45.100 -0.017 0.000 0.789 22 G HN 0.559 nan 8.290 nan 0.000 0.531 23 K N -0.752 119.641 120.400 -0.012 0.000 2.352 23 K HA 0.391 4.711 4.320 0.000 0.000 0.194 23 K C 1.099 177.843 176.600 0.240 0.000 1.038 23 K CA 0.541 56.894 56.287 0.109 0.000 1.023 23 K CB 0.724 33.296 32.500 0.120 0.000 0.840 23 K HN 0.330 nan 8.250 nan 0.000 0.519 24 G N -0.301 108.630 108.800 0.220 0.000 2.325 24 G HA2 0.020 3.981 3.960 0.000 0.000 0.295 24 G HA3 0.020 3.981 3.960 0.000 0.000 0.295 24 G C -1.744 173.304 174.900 0.246 0.000 1.274 24 G CA -0.873 44.395 45.100 0.279 0.000 0.857 24 G HN -0.100 nan 8.290 nan 0.000 0.499 28 S N -0.482 115.280 115.700 0.103 0.000 2.618 28 S HA 0.787 5.257 4.470 0.000 0.000 0.277 28 S C -1.095 173.591 174.600 0.142 0.000 1.138 28 S CA -0.692 57.553 58.200 0.074 0.000 0.844 28 S CB 2.295 65.520 63.200 0.043 0.000 1.127 28 S HN 0.253 nan 8.310 nan 0.000 0.474 29 V N 2.150 122.118 119.914 0.090 0.000 2.483 29 V HA 0.570 4.690 4.120 0.000 0.000 0.297 29 V C -0.983 175.144 176.094 0.054 0.000 1.027 29 V CA -0.556 61.806 62.300 0.104 0.000 0.855 29 V CB 1.416 33.269 31.823 0.050 0.000 0.995 29 V HN 0.786 nan 8.190 nan 0.000 0.424 30 I N 5.750 126.356 120.570 0.060 0.000 2.404 30 I HA 0.565 4.735 4.170 0.000 0.000 0.293 30 I C -0.397 175.743 176.117 0.039 0.000 0.992 30 I CA -0.295 61.029 61.300 0.040 0.000 1.149 30 I CB 1.389 39.412 38.000 0.037 0.000 1.315 30 I HN 0.546 nan 8.210 nan 0.000 0.446 31 I N 8.636 129.224 120.570 0.030 0.000 2.297 31 I HA 0.659 4.829 4.170 0.000 0.000 0.291 31 I C 0.802 176.937 176.117 0.031 0.000 1.033 31 I CA 0.118 61.436 61.300 0.030 0.000 1.253 31 I CB 0.061 38.078 38.000 0.028 0.000 1.396 31 I HN 0.890 nan 8.210 nan 0.000 0.476 32 G N 5.559 114.377 108.800 0.030 0.000 2.428 32 G HA2 -0.129 3.831 3.960 0.000 0.000 0.202 32 G HA3 -0.129 3.831 3.960 0.000 0.000 0.202 32 G C -0.677 174.239 174.900 0.027 0.000 1.247 32 G CA -0.798 44.319 45.100 0.028 0.000 1.020 32 G HN 0.548 nan 8.290 nan 0.000 0.529 33 E N -0.050 120.165 120.200 0.025 0.000 2.314 33 E HA 0.556 4.906 4.350 0.000 0.000 0.262 33 E C 0.349 176.963 176.600 0.024 0.000 1.093 33 E CA 0.176 56.590 56.400 0.022 0.000 0.908 33 E CB 1.424 31.136 29.700 0.020 0.000 1.091 33 E HN 1.871 nan 8.360 nan 0.000 0.425 34 G N 1.561 110.373 108.800 0.020 0.000 2.277 34 G HA2 -0.035 3.925 3.960 0.000 0.000 0.272 34 G HA3 -0.035 3.925 3.960 0.000 0.000 0.272 34 G C -1.645 173.264 174.900 0.016 0.000 1.692 34 G CA -0.973 44.139 45.100 0.021 0.000 0.926 34 G HN 0.455 nan 8.290 nan 0.000 0.720 35 D N 0.984 121.392 120.400 0.014 0.000 2.351 35 D HA 0.504 5.145 4.640 0.000 0.000 0.251 35 D C 1.185 177.491 176.300 0.010 0.000 1.137 35 D CA 0.465 54.471 54.000 0.010 0.000 0.879 35 D CB 1.713 42.518 40.800 0.008 0.000 1.181 35 D HN 0.701 nan 8.370 nan 0.000 0.448 36 A N 4.451 127.275 122.820 0.006 0.000 2.275 36 A HA 0.017 4.338 4.320 0.000 0.000 0.212 36 A C 1.095 178.681 177.584 0.004 0.000 1.201 36 A CA -0.099 51.941 52.037 0.005 0.000 0.843 36 A CB -0.102 18.898 19.000 -0.001 0.000 0.873 36 A HN 0.519 nan 8.150 nan 0.000 0.492 37 K N 0.173 120.575 120.400 0.004 0.000 2.451 37 K HA 0.286 4.606 4.320 0.000 0.000 0.280 37 K C 1.156 177.759 176.600 0.005 0.000 1.020 37 K CA 0.877 57.166 56.287 0.003 0.000 1.008 37 K CB -0.038 32.463 32.500 0.003 0.000 0.917 37 K HN 0.666 nan 8.250 nan 0.000 0.478 38 G N 3.432 112.234 108.800 0.004 0.000 2.168 38 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 38 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 38 G C 0.457 175.361 174.900 0.006 0.000 0.977 38 G CA 0.407 45.509 45.100 0.005 0.000 0.659 38 G HN 0.624 nan 8.290 nan 0.000 0.533 39 L N 0.354 121.581 121.223 0.007 0.000 2.265 39 L HA 0.369 4.709 4.340 0.000 0.000 0.215 39 L C 2.429 179.305 176.870 0.009 0.000 1.117 39 L CA 2.689 57.535 54.840 0.010 0.000 0.782 39 L CB -0.383 41.683 42.059 0.011 0.000 0.914 39 L HN 1.524 nan 8.230 nan 0.000 0.441 40 G N -2.163 106.642 108.800 0.008 0.000 2.217 40 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 40 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 40 G C 0.639 175.550 174.900 0.018 0.000 0.990 40 G CA 0.416 45.522 45.100 0.009 0.000 0.627 40 G HN 0.456 nan 8.290 nan 0.000 0.522 41 S N 0.241 115.953 115.700 0.019 0.000 2.592 41 S HA 0.447 4.917 4.470 0.000 0.000 0.271 41 S C 1.419 176.035 174.600 0.025 0.000 1.326 41 S CA 0.227 58.447 58.200 0.032 0.000 1.024 41 S CB 1.611 64.828 63.200 0.028 0.000 0.921 41 S HN 0.436 nan 8.310 nan 0.000 0.527 42 K N 0.664 121.090 120.400 0.043 0.000 2.007 42 K HA 0.070 4.391 4.320 0.000 0.000 0.206 42 K C -0.011 176.584 176.600 -0.009 0.000 1.047 42 K CA 0.912 57.215 56.287 0.028 0.000 0.937 42 K CB 0.075 32.607 32.500 0.053 0.000 0.718 42 K HN 0.326 nan 8.250 nan 0.000 0.438 43 V N 1.835 121.737 119.914 -0.021 0.000 2.604 43 V HA 0.268 4.388 4.120 0.000 0.000 0.305 43 V C -1.162 174.824 176.094 -0.180 0.000 1.043 43 V CA -0.984 61.224 62.300 -0.153 0.000 0.888 43 V CB 1.830 33.495 31.823 -0.264 0.000 0.995 43 V HN 0.083 nan 8.190 nan 0.000 0.429 44 L N 5.453 126.540 121.223 -0.226 0.000 2.316 44 L HA 0.603 4.943 4.340 0.000 0.000 0.280 44 L C -1.097 175.638 176.870 -0.224 0.000 1.006 44 L CA -0.116 54.638 54.840 -0.143 0.000 0.836 44 L CB 0.915 42.941 42.059 -0.055 0.000 1.221 44 L HN 0.542 nan 8.230 nan 0.000 0.418 45 Y N 4.611 124.924 120.300 0.021 0.000 2.335 45 Y HA 0.534 5.085 4.550 0.001 0.000 0.331 45 Y C 0.454 176.361 175.900 0.012 0.000 1.094 45 Y CA -0.150 57.962 58.100 0.020 0.000 1.253 45 Y CB 0.798 39.270 38.460 0.021 0.000 1.203 45 Y HN 0.443 nan 8.280 nan 0.000 0.508 46 R N 2.056 122.639 120.500 0.139 0.000 2.589 46 R HA 0.859 5.200 4.340 0.000 0.000 0.293 46 R C -0.970 175.377 176.300 0.080 0.000 0.963 46 R CA -1.085 55.067 56.100 0.086 0.000 0.905 46 R CB 1.770 32.099 30.300 0.049 0.000 1.144 46 R HN 0.708 nan 8.270 nan 0.000 0.459 47 A N 2.350 125.204 122.820 0.057 0.000 2.365 47 A HA 0.416 4.736 4.320 0.000 0.000 0.318 47 A C -0.635 176.966 177.584 0.028 0.000 1.091 47 A CA -0.906 51.154 52.037 0.038 0.000 0.763 47 A CB 0.980 19.996 19.000 0.027 0.000 1.248 47 A HN 0.632 nan 8.150 nan 0.000 0.442 48 K N 1.611 122.023 120.400 0.021 0.000 2.489 48 K HA 0.028 4.349 4.320 0.000 0.000 0.278 48 K C 0.242 176.852 176.600 0.017 0.000 1.000 48 K CA 0.183 56.480 56.287 0.017 0.000 1.012 48 K CB 0.476 32.983 32.500 0.012 0.000 0.903 48 K HN 0.684 nan 8.250 nan 0.000 0.485 49 K N 1.015 121.427 120.400 0.019 0.000 2.569 49 K HA -0.172 4.148 4.320 0.000 0.000 0.280 49 K C 0.831 177.443 176.600 0.020 0.000 0.984 49 K CA 1.270 57.570 56.287 0.021 0.000 1.064 49 K CB -0.017 32.495 32.500 0.021 0.000 0.866 49 K HN 0.835 nan 8.250 nan 0.000 0.492 50 G N 2.638 111.453 108.800 0.026 0.000 2.175 50 G HA2 -0.277 3.684 3.960 0.000 0.000 0.265 50 G HA3 -0.277 3.684 3.960 0.000 0.000 0.265 50 G C 0.182 175.093 174.900 0.017 0.000 0.979 50 G CA 0.642 45.758 45.100 0.027 0.000 0.663 50 G HN 0.699 nan 8.290 nan 0.000 0.533 51 T N 2.790 117.350 114.554 0.010 0.000 2.905 51 T HA 0.372 4.722 4.350 0.000 0.000 0.299 51 T C -1.602 173.091 174.700 -0.011 0.000 1.024 51 T CA 0.107 62.202 62.100 -0.008 0.000 1.151 51 T CB 0.885 69.747 68.868 -0.011 0.000 0.987 51 T HN 0.200 nan 8.240 nan 0.000 0.535 52 P HA 0.023 nan 4.420 nan 0.000 0.265 52 P C 0.806 178.019 177.300 -0.145 0.000 1.187 52 P CA -0.296 62.745 63.100 -0.099 0.000 0.766 52 P CB 0.234 31.829 31.700 -0.175 0.000 0.820 53 F N 2.512 122.419 119.950 -0.073 0.000 2.216 53 F HA -0.183 4.345 4.527 0.000 0.000 0.300 53 F C 1.480 177.150 175.800 -0.216 0.000 1.085 53 F CA 1.556 59.493 58.000 -0.104 0.000 1.326 53 F CB -1.266 37.696 39.000 -0.064 0.000 1.027 53 F HN 0.212 nan 8.300 nan 0.000 0.497 54 D N 1.257 121.051 120.400 -1.009 0.000 2.149 54 D HA -0.084 4.556 4.640 0.000 0.000 0.201 54 D C 2.064 178.013 176.300 -0.584 0.000 0.972 54 D CA 1.251 54.668 54.000 -0.971 0.000 0.835 54 D CB -0.981 39.276 40.800 -0.906 0.000 0.966 54 D HN 0.410 nan 8.370 nan 0.000 0.476 55 A N 0.952 123.551 122.820 -0.368 0.000 1.898 55 A HA -0.026 4.294 4.320 0.000 0.000 0.216 55 A C 2.547 180.034 177.584 -0.161 0.000 1.181 55 A CA 1.416 53.328 52.037 -0.208 0.000 0.620 55 A CB -0.809 18.105 19.000 -0.142 0.000 0.819 55 A HN 0.163 nan 8.150 nan 0.000 0.442 56 V N -0.041 119.786 119.914 -0.145 0.000 2.295 56 V HA -0.233 3.887 4.120 0.000 0.000 0.246 56 V C 2.785 178.818 176.094 -0.102 0.000 1.049 56 V CA 2.385 64.635 62.300 -0.084 0.000 1.024 56 V CB -0.876 30.929 31.823 -0.029 0.000 0.648 56 V HN 0.551 nan 8.190 nan 0.000 0.447 57 S N -0.663 114.928 115.700 -0.180 0.000 2.368 57 S HA -0.177 4.293 4.470 0.000 0.000 0.225 57 S C 1.960 176.502 174.600 -0.097 0.000 1.030 57 S CA 1.195 59.299 58.200 -0.160 0.000 0.999 57 S CB -0.300 62.665 63.200 -0.392 0.000 0.844 57 S HN 0.612 nan 8.310 nan 0.000 0.459 58 E N 0.881 120.984 120.200 -0.161 0.000 2.110 58 E HA -0.098 4.252 4.350 0.000 0.000 0.193 58 E C 2.292 178.879 176.600 -0.022 0.000 0.988 58 E CA 1.112 57.495 56.400 -0.027 0.000 0.804 58 E CB -0.622 29.061 29.700 -0.029 0.000 0.745 58 E HN 0.575 nan 8.360 nan 0.000 0.458 59 G N 1.149 109.918 108.800 -0.053 0.000 2.408 59 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 59 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 59 G C 1.736 176.590 174.900 -0.076 0.000 1.150 59 G CA 0.321 45.387 45.100 -0.057 0.000 0.776 59 G HN 0.165 nan 8.290 nan 0.000 0.542 60 I N 0.397 120.929 120.570 -0.063 0.000 2.252 60 I HA -0.106 4.065 4.170 0.000 0.000 0.245 60 I C 2.597 178.709 176.117 -0.009 0.000 1.102 60 I CA 0.601 61.864 61.300 -0.062 0.000 1.385 60 I CB -0.179 37.800 38.000 -0.036 0.000 1.064 60 I HN 0.100 nan 8.210 nan 0.000 0.414 61 L N 0.518 121.760 121.223 0.032 0.000 2.187 61 L HA -0.230 4.110 4.340 0.000 0.000 0.213 61 L C 2.393 179.284 176.870 0.036 0.000 1.100 61 L CA 1.362 56.237 54.840 0.059 0.000 0.765 61 L CB -0.518 41.595 42.059 0.091 0.000 0.904 61 L HN 0.229 nan 8.230 nan 0.000 0.437 62 K N 0.228 120.632 120.400 0.006 0.000 2.288 62 K HA -0.068 4.252 4.320 0.000 0.000 0.201 62 K C 1.719 178.319 176.600 -0.000 0.000 1.048 62 K CA 1.119 57.404 56.287 -0.002 0.000 0.956 62 K CB 0.126 32.614 32.500 -0.019 0.000 0.746 62 K HN 0.498 nan 8.250 nan 0.000 0.461 63 I N -4.868 115.703 120.570 0.001 0.000 4.227 63 I HA 0.282 4.452 4.170 0.000 0.000 0.334 63 I C 1.754 177.985 176.117 0.190 0.000 1.341 63 I CA -0.020 61.312 61.300 0.053 0.000 1.123 63 I CB 0.452 38.438 38.000 -0.023 0.000 1.097 63 I HN -0.218 nan 8.210 nan 0.000 0.399 64 A N 2.186 125.100 122.820 0.156 0.000 1.972 64 A HA 0.002 4.322 4.320 0.000 0.000 0.219 64 A C 2.313 180.028 177.584 0.218 0.000 1.169 64 A CA 1.719 53.895 52.037 0.231 0.000 0.635 64 A CB -1.436 17.652 19.000 0.147 0.000 0.810 64 A HN 0.541 nan 8.150 nan 0.000 0.446 65 G N -0.107 108.759 108.800 0.111 0.000 2.499 65 G HA2 -0.278 3.683 3.960 0.000 0.000 0.221 65 G HA3 -0.278 3.683 3.960 0.000 0.000 0.221 65 G C 1.192 176.072 174.900 -0.034 0.000 1.109 65 G CA 1.137 46.265 45.100 0.046 0.000 0.749 65 G HN 0.741 nan 8.290 nan 0.000 0.568 66 N N -1.339 117.291 118.700 -0.118 0.000 2.467 66 N HA 0.119 4.860 4.740 0.000 0.000 0.184 66 N C -0.424 174.713 175.510 -0.621 0.000 1.106 66 N CA 0.102 52.903 53.050 -0.414 0.000 0.892 66 N CB 0.144 38.260 38.487 -0.619 0.000 0.969 66 N HN 0.397 nan 8.380 nan 0.000 0.454 67 Y N -0.219 120.062 120.300 -0.032 0.000 2.549 67 Y HA 0.269 4.820 4.550 0.000 0.000 0.339 67 Y C 0.815 176.626 175.900 -0.148 0.000 1.053 67 Y CA -1.153 56.908 58.100 -0.065 0.000 1.105 67 Y CB 1.135 39.579 38.460 -0.025 0.000 1.258 67 Y HN -0.144 nan 8.280 nan 0.000 0.478 68 D N 0.222 120.582 120.400 -0.067 0.000 2.162 68 D HA -0.069 4.572 4.640 0.000 0.000 0.205 68 D C -0.565 175.464 176.300 -0.452 0.000 0.964 68 D CA 1.648 55.486 54.000 -0.271 0.000 0.847 68 D CB 0.233 40.889 40.800 -0.241 0.000 0.988 68 D HN 0.395 nan 8.370 nan 0.000 0.480 69 Y N -0.639 119.494 120.300 -0.279 0.000 2.492 69 Y HA 0.451 5.001 4.550 0.000 0.000 0.346 69 Y C -0.356 175.523 175.900 -0.034 0.000 0.997 69 Y CA -0.814 57.175 58.100 -0.184 0.000 1.025 69 Y CB 2.103 40.426 38.460 -0.229 0.000 1.263 69 Y HN -0.327 nan 8.280 nan 0.000 0.454 70 I N 2.797 123.456 120.570 0.147 0.000 2.406 70 I HA 0.689 4.859 4.170 0.000 0.000 0.290 70 I C -0.621 175.581 176.117 0.143 0.000 0.999 70 I CA -0.667 60.696 61.300 0.104 0.000 1.124 70 I CB 1.572 39.593 38.000 0.036 0.000 1.289 70 I HN 0.667 nan 8.210 nan 0.000 0.441 71 A N 7.952 130.848 122.820 0.128 0.000 2.319 71 A HA 0.870 5.190 4.320 0.000 0.000 0.310 71 A C -0.773 176.806 177.584 -0.008 0.000 1.152 71 A CA -0.386 51.700 52.037 0.083 0.000 0.783 71 A CB 0.628 19.692 19.000 0.107 0.000 1.184 71 A HN 0.657 nan 8.150 nan 0.000 0.474 72 I N 1.928 122.465 120.570 -0.054 0.000 2.509 72 I HA 0.461 4.632 4.170 0.000 0.000 0.293 72 I C 0.947 176.903 176.117 -0.268 0.000 1.020 72 I CA -0.732 60.490 61.300 -0.131 0.000 1.088 72 I CB 2.276 40.220 38.000 -0.094 0.000 1.267 72 I HN 0.732 nan 8.210 nan 0.000 0.430 73 G N 2.667 111.158 108.800 -0.516 0.000 2.340 73 G HA2 0.099 4.059 3.960 0.000 0.000 0.245 73 G HA3 0.099 4.059 3.960 0.000 0.000 0.245 73 G C 0.171 174.604 174.900 -0.778 0.000 1.294 73 G CA -0.157 44.214 45.100 -1.215 0.000 0.896 73 G HN 0.564 nan 8.290 nan 0.000 0.522 74 S N 1.751 117.199 115.700 -0.420 0.000 3.024 74 S HA 0.385 4.855 4.470 0.000 0.000 0.316 74 S C 0.889 175.542 174.600 0.087 0.000 1.197 74 S CA -0.075 58.089 58.200 -0.060 0.000 1.097 74 S CB -0.872 62.378 63.200 0.083 0.000 1.471 74 S HN 0.957 nan 8.310 nan 0.000 0.543 75 T N 1.166 115.717 114.554 -0.005 0.000 2.926 75 T HA 0.478 4.828 4.350 0.000 0.000 0.289 75 T C 0.988 175.683 174.700 -0.009 0.000 1.054 75 T CA -0.926 61.211 62.100 0.062 0.000 1.015 75 T CB 0.982 69.891 68.868 0.068 0.000 1.167 75 T HN 0.410 nan 8.240 nan 0.000 0.526 76 E N 0.054 120.250 120.200 -0.005 0.000 2.049 76 E HA -0.163 4.188 4.350 0.000 0.000 0.198 76 E C 2.123 178.663 176.600 -0.100 0.000 1.007 76 E CA 1.453 57.824 56.400 -0.048 0.000 0.809 76 E CB -0.417 29.264 29.700 -0.031 0.000 0.749 76 E HN 0.449 nan 8.360 nan 0.000 0.450 77 V N 0.840 120.715 119.914 -0.065 0.000 2.343 77 V HA -0.193 3.927 4.120 0.000 0.000 0.247 77 V C 2.373 178.405 176.094 -0.102 0.000 1.051 77 V CA 2.024 64.278 62.300 -0.077 0.000 1.036 77 V CB -0.938 30.889 31.823 0.006 0.000 0.654 77 V HN 0.428 nan 8.190 nan 0.000 0.451 78 G N -0.452 108.295 108.800 -0.090 0.000 2.408 78 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 78 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 78 G C 1.739 176.579 174.900 -0.099 0.000 1.150 78 G CA 0.468 45.506 45.100 -0.103 0.000 0.776 78 G HN 0.423 nan 8.290 nan 0.000 0.542 79 R N 0.159 120.595 120.500 -0.107 0.000 2.081 79 R HA -0.037 4.303 4.340 0.000 0.000 0.235 79 R C 2.448 178.664 176.300 -0.139 0.000 1.131 79 R CA 1.218 57.257 56.100 -0.101 0.000 0.960 79 R CB -0.170 30.078 30.300 -0.087 0.000 0.856 79 R HN 0.264 nan 8.270 nan 0.000 0.436 80 E N 0.803 120.842 120.200 -0.269 0.000 2.072 80 E HA -0.144 4.206 4.350 0.000 0.000 0.191 80 E C 2.097 178.582 176.600 -0.191 0.000 0.985 80 E CA 0.996 57.108 56.400 -0.481 0.000 0.801 80 E CB -0.165 28.743 29.700 -1.320 0.000 0.750 80 E HN 0.377 nan 8.360 nan 0.000 0.452 81 I N 1.214 121.741 120.570 -0.071 0.000 2.226 81 I HA -0.270 3.900 4.170 0.000 0.000 0.245 81 I C 2.497 178.686 176.117 0.119 0.000 1.100 81 I CA 1.181 62.541 61.300 0.099 0.000 1.374 81 I CB -0.345 37.688 38.000 0.056 0.000 1.057 81 I HN 0.001 nan 8.210 nan 0.000 0.413 82 A N 0.817 123.664 122.820 0.045 0.000 1.902 82 A HA -0.128 4.193 4.320 0.000 0.000 0.217 82 A C 2.432 180.073 177.584 0.094 0.000 1.181 82 A CA 1.920 53.989 52.037 0.053 0.000 0.623 82 A CB -1.408 17.591 19.000 -0.002 0.000 0.818 82 A HN 0.470 nan 8.150 nan 0.000 0.443 83 G N -2.100 106.750 108.800 0.083 0.000 2.408 83 G HA2 -0.227 3.734 3.960 0.000 0.000 0.217 83 G HA3 -0.227 3.734 3.960 0.000 0.000 0.217 83 G C 1.556 176.581 174.900 0.207 0.000 1.150 83 G CA 1.155 46.318 45.100 0.104 0.000 0.776 83 G HN 0.565 nan 8.290 nan 0.000 0.542 84 Y N 0.889 121.280 120.300 0.151 0.000 2.163 84 Y HA 0.004 4.554 4.550 0.001 0.000 0.288 84 Y C 2.680 178.715 175.900 0.225 0.000 1.136 84 Y CA 1.245 59.489 58.100 0.240 0.000 1.147 84 Y CB -0.089 38.539 38.460 0.281 0.000 0.987 84 Y HN 0.072 nan 8.280 nan 0.000 0.509 85 L N -1.273 120.186 121.223 0.394 0.000 2.046 85 L HA -0.267 4.073 4.340 0.000 0.000 0.208 85 L C 2.583 179.559 176.870 0.177 0.000 1.077 85 L CA 1.526 56.521 54.840 0.259 0.000 0.747 85 L CB -0.795 41.384 42.059 0.200 0.000 0.896 85 L HN 0.137 nan 8.230 nan 0.000 0.432 86 S N -0.343 115.460 115.700 0.172 0.000 2.370 86 S HA -0.213 4.258 4.470 0.000 0.000 0.226 86 S C 1.790 176.458 174.600 0.114 0.000 1.033 86 S CA 1.489 59.777 58.200 0.146 0.000 1.011 86 S CB -0.364 62.913 63.200 0.129 0.000 0.852 86 S HN 0.381 nan 8.310 nan 0.000 0.457 87 F N 2.509 122.448 119.950 -0.018 0.000 2.102 87 F HA -0.090 4.437 4.527 0.000 0.000 0.298 87 F C 2.041 177.774 175.800 -0.111 0.000 1.105 87 F CA 1.429 59.381 58.000 -0.080 0.000 1.239 87 F CB -0.224 38.690 39.000 -0.142 0.000 0.991 87 F HN -0.008 nan 8.300 nan 0.000 0.474 88 K N -0.204 120.021 120.400 -0.292 0.000 2.116 88 K HA -0.039 4.281 4.320 0.000 0.000 0.203 88 K C 2.076 178.497 176.600 -0.298 0.000 1.052 88 K CA 1.686 57.733 56.287 -0.398 0.000 0.952 88 K CB -1.098 31.316 32.500 -0.144 0.000 0.729 88 K HN 0.491 nan 8.250 nan 0.000 0.446 89 T N -2.958 111.488 114.554 -0.180 0.000 3.067 89 T HA 0.130 4.480 4.350 0.000 0.000 0.257 89 T C 1.467 175.871 174.700 -0.494 0.000 1.105 89 T CA 0.863 62.809 62.100 -0.257 0.000 1.104 89 T CB 0.107 68.952 68.868 -0.039 0.000 0.925 89 T HN 0.305 nan 8.240 nan 0.000 0.498 90 G N 0.974 109.569 108.800 -0.341 0.000 2.162 90 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 90 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 90 G C -0.154 174.590 174.900 -0.260 0.000 0.976 90 G CA 0.024 44.935 45.100 -0.314 0.000 0.655 90 G HN 0.538 nan 8.290 nan 0.000 0.533 91 F N -0.286 119.675 119.950 0.019 0.000 2.379 91 F HA 0.623 5.150 4.527 0.000 0.000 0.332 91 F C 0.755 176.626 175.800 0.117 0.000 1.096 91 F CA -1.820 56.212 58.000 0.053 0.000 1.105 91 F CB 0.488 39.497 39.000 0.014 0.000 1.189 91 F HN 0.130 nan 8.300 nan 0.000 0.515 92 Y N 1.490 121.930 120.300 0.232 0.000 2.497 92 Y HA 0.191 4.742 4.550 0.001 0.000 0.334 92 Y C 0.280 176.263 175.900 0.139 0.000 1.199 92 Y CA -0.216 57.971 58.100 0.146 0.000 1.425 92 Y CB 0.355 38.882 38.460 0.112 0.000 1.291 92 Y HN 0.547 nan 8.280 nan 0.000 0.562 93 T N 6.105 120.351 114.554 -0.514 0.000 2.767 93 T HA 0.658 5.008 4.350 0.000 0.000 0.284 93 T C -0.537 173.726 174.700 -0.729 0.000 0.973 93 T CA -0.437 61.406 62.100 -0.429 0.000 0.996 93 T CB 0.635 69.359 68.868 -0.239 0.000 0.927 93 T HN 0.798 nan 8.240 nan 0.000 0.456 94 A N 3.382 126.018 122.820 -0.307 0.000 2.301 94 A HA 0.676 4.997 4.320 0.000 0.000 0.298 94 A C 0.665 178.196 177.584 -0.089 0.000 1.185 94 A CA -0.745 51.200 52.037 -0.153 0.000 0.830 94 A CB 0.171 19.181 19.000 0.017 0.000 1.112 94 A HN 0.827 nan 8.150 nan 0.000 0.508 95 T N 0.126 114.649 114.554 -0.052 0.000 2.888 95 T HA 0.580 4.931 4.350 0.000 0.000 0.284 95 T C -0.251 174.468 174.700 0.032 0.000 1.017 95 T CA -0.496 61.594 62.100 -0.017 0.000 1.022 95 T CB 1.231 70.094 68.868 -0.009 0.000 1.013 95 T HN 0.716 nan 8.240 nan 0.000 0.465 96 E N 0.207 120.435 120.200 0.046 0.000 2.586 96 E HA -0.200 4.151 4.350 0.000 0.000 0.259 96 E C 0.438 177.110 176.600 0.119 0.000 1.107 96 E CA 0.611 57.070 56.400 0.097 0.000 0.754 96 E CB -2.104 27.659 29.700 0.104 0.000 1.335 96 E HN 0.944 nan 8.360 nan 0.000 0.411 97 I N -2.368 118.236 120.570 0.057 0.000 2.779 97 I HA 0.279 4.449 4.170 0.000 0.000 0.285 97 I C 1.359 177.521 176.117 0.076 0.000 1.134 97 I CA -0.379 60.908 61.300 -0.021 0.000 1.398 97 I CB 0.332 38.270 38.000 -0.102 0.000 1.404 97 I HN -0.037 nan 8.210 nan 0.000 0.587 98 F N 2.479 122.393 119.950 -0.060 0.000 2.706 98 F HA 0.498 5.025 4.527 0.000 0.000 0.313 98 F C 0.394 176.141 175.800 -0.089 0.000 1.096 98 F CA -0.339 57.634 58.000 -0.045 0.000 1.219 98 F CB -0.333 38.645 39.000 -0.037 0.000 1.051 98 F HN 0.567 nan 8.300 nan 0.000 0.568 99 S N 1.144 116.551 115.700 -0.488 0.000 2.536 99 S HA 0.706 5.177 4.470 0.000 0.000 0.271 99 S C -1.915 172.453 174.600 -0.386 0.000 1.134 99 S CA -0.568 57.383 58.200 -0.415 0.000 0.897 99 S CB 1.669 64.522 63.200 -0.579 0.000 1.094 99 S HN 0.387 nan 8.310 nan 0.000 0.473 100 L N 3.777 124.799 121.223 -0.335 0.000 2.441 100 L HA 0.779 5.119 4.340 0.000 0.000 0.270 100 L C -1.101 175.446 176.870 -0.537 0.000 0.973 100 L CA 0.071 54.663 54.840 -0.413 0.000 0.842 100 L CB 1.570 43.427 42.059 -0.337 0.000 1.239 100 L HN 0.744 nan 8.230 nan 0.000 0.406 101 E N 3.356 123.146 120.200 -0.683 0.000 2.450 101 E HA 0.562 4.912 4.350 0.000 0.000 0.272 101 E C -1.619 174.409 176.600 -0.952 0.000 0.967 101 E CA -0.410 55.582 56.400 -0.681 0.000 0.818 101 E CB 2.055 31.551 29.700 -0.341 0.000 1.401 101 E HN 0.352 nan 8.360 nan 0.000 0.450 102 F N 0.612 120.597 119.950 0.059 0.000 2.551 102 F HA 0.396 4.923 4.527 0.000 0.000 0.316 102 F C 0.281 176.137 175.800 0.094 0.000 1.089 102 F CA -0.944 57.107 58.000 0.085 0.000 0.915 102 F CB 1.446 40.485 39.000 0.065 0.000 1.186 102 F HN 0.137 nan 8.300 nan 0.000 0.456 103 N N 1.344 120.195 118.700 0.252 0.000 2.573 103 N HA 0.496 5.236 4.740 0.000 0.000 0.262 103 N C 0.287 175.878 175.510 0.135 0.000 1.029 103 N CA 0.645 53.785 53.050 0.150 0.000 0.882 103 N CB 1.010 39.529 38.487 0.053 0.000 1.204 103 N HN 0.905 nan 8.380 nan 0.000 0.519 104 G N 2.880 111.755 108.800 0.125 0.000 2.629 104 G HA2 -0.336 3.624 3.960 0.000 0.000 0.313 104 G HA3 -0.336 3.624 3.960 0.000 0.000 0.313 104 G C 0.304 175.272 174.900 0.114 0.000 1.217 104 G CA 0.362 45.516 45.100 0.088 0.000 0.994 104 G HN 0.555 nan 8.290 nan 0.000 0.549 105 Q N 1.312 121.169 119.800 0.094 0.000 2.280 105 Q HA 0.185 4.526 4.340 0.000 0.000 0.201 105 Q C 0.801 176.901 176.000 0.168 0.000 0.890 105 Q CA 0.481 56.346 55.803 0.104 0.000 0.947 105 Q CB 0.426 29.190 28.738 0.044 0.000 1.081 105 Q HN 0.606 nan 8.270 nan 0.000 0.502 106 K N 0.790 121.296 120.400 0.178 0.000 2.174 106 K HA 0.514 4.835 4.320 0.000 0.000 0.275 106 K C -0.275 176.505 176.600 0.300 0.000 1.015 106 K CA -0.317 56.084 56.287 0.190 0.000 0.933 106 K CB 1.335 33.893 32.500 0.095 0.000 1.025 106 K HN -0.073 nan 8.250 nan 0.000 0.463 107 A N 2.489 125.489 122.820 0.300 0.000 2.366 107 A HA 0.098 4.419 4.320 0.000 0.000 0.272 107 A C -0.689 176.951 177.584 0.093 0.000 1.135 107 A CA -0.250 51.907 52.037 0.200 0.000 0.804 107 A CB -0.104 19.068 19.000 0.287 0.000 1.064 107 A HN 0.862 nan 8.150 nan 0.000 0.499 108 H N 2.418 121.381 119.070 -0.178 0.000 2.638 108 H HA 0.491 5.047 4.556 0.001 0.000 0.303 108 H C -0.214 174.978 175.328 -0.226 0.000 1.034 108 H CA -0.067 55.887 56.048 -0.157 0.000 1.225 108 H CB 0.680 30.354 29.762 -0.147 0.000 1.394 108 H HN 0.767 nan 8.280 nan 0.000 0.477 109 T N 2.182 116.732 114.554 -0.006 0.000 2.924 109 T HA 0.532 4.882 4.350 0.000 0.000 0.291 109 T C -0.662 173.883 174.700 -0.259 0.000 1.045 109 T CA -1.174 60.808 62.100 -0.196 0.000 1.015 109 T CB 2.635 71.431 68.868 -0.120 0.000 1.103 109 T HN 0.543 nan 8.240 nan 0.000 0.496 110 K N 0.844 120.937 120.400 -0.512 0.000 2.422 110 K HA 0.704 5.024 4.320 0.000 0.000 0.251 110 K C -0.564 175.598 176.600 -0.729 0.000 0.933 110 K CA -1.044 54.848 56.287 -0.659 0.000 0.798 110 K CB 2.564 34.433 32.500 -1.051 0.000 1.238 110 K HN 0.879 nan 8.250 nan 0.000 0.428 111 R N 0.528 120.855 120.500 -0.287 0.000 2.836 111 R HA 0.500 4.840 4.340 0.000 0.000 0.269 111 R C -1.263 175.165 176.300 0.214 0.000 1.010 111 R CA -0.868 55.263 56.100 0.053 0.000 0.930 111 R CB 0.667 31.046 30.300 0.133 0.000 1.218 111 R HN 0.215 nan 8.270 nan 0.000 0.473 112 F N 0.522 120.725 119.950 0.421 0.000 2.371 112 F HA 0.506 5.033 4.527 0.000 0.000 0.329 112 F C -0.118 175.836 175.800 0.257 0.000 1.107 112 F CA -0.223 57.946 58.000 0.282 0.000 1.137 112 F CB 0.904 39.971 39.000 0.112 0.000 1.214 112 F HN 0.312 nan 8.300 nan 0.000 0.536 113 F N 0.333 120.407 119.950 0.206 0.000 2.588 113 F HA 0.446 4.973 4.527 0.000 0.000 0.314 113 F C -0.959 174.837 175.800 -0.007 0.000 1.069 113 F CA -1.290 56.666 58.000 -0.074 0.000 0.931 113 F CB 1.051 39.894 39.000 -0.263 0.000 1.260 113 F HN 0.367 nan 8.300 nan 0.000 0.465 114 Y N 1.738 122.061 120.300 0.037 0.000 3.234 114 Y HA -0.092 4.458 4.550 0.000 0.000 0.207 114 Y C 1.259 177.168 175.900 0.015 0.000 1.316 114 Y CA 0.666 58.796 58.100 0.051 0.000 1.309 114 Y CB -1.728 36.818 38.460 0.143 0.000 1.408 114 Y HN 1.017 nan 8.280 nan 0.000 0.544 115 G N -1.697 107.136 108.800 0.056 0.000 2.189 115 G HA2 0.044 4.004 3.960 0.000 0.000 0.267 115 G HA3 0.044 4.004 3.960 0.000 0.000 0.267 115 G C 1.473 176.320 174.900 -0.089 0.000 0.975 115 G CA 1.220 46.309 45.100 -0.017 0.000 0.644 115 G HN 2.105 nan 8.290 nan 0.000 0.537 116 G N -1.287 107.504 108.800 -0.016 0.000 2.227 116 G HA2 -0.083 3.877 3.960 0.000 0.000 0.168 116 G HA3 -0.083 3.877 3.960 0.000 0.000 0.168 116 G C 0.796 175.740 174.900 0.074 0.000 1.006 116 G CA 0.710 45.722 45.100 -0.146 0.000 0.684 116 G HN 0.797 nan 8.290 nan 0.000 0.489 117 K N 0.467 120.964 120.400 0.161 0.000 2.209 117 K HA 0.156 4.476 4.320 0.000 0.000 0.204 117 K C 0.813 177.567 176.600 0.257 0.000 1.048 117 K CA 1.726 58.127 56.287 0.190 0.000 0.940 117 K CB -0.055 32.572 32.500 0.213 0.000 0.729 117 K HN 0.411 nan 8.250 nan 0.000 0.451 118 T N -0.517 114.254 114.554 0.362 0.000 2.912 118 T HA 0.473 4.823 4.350 0.000 0.000 0.299 118 T C -1.408 173.514 174.700 0.369 0.000 1.052 118 T CA -0.792 61.517 62.100 0.347 0.000 0.996 118 T CB 2.233 71.361 68.868 0.434 0.000 1.070 118 T HN -0.328 nan 8.240 nan 0.000 0.465 119 V N 4.171 124.235 119.914 0.249 0.000 2.459 119 V HA 0.532 4.652 4.120 0.000 0.000 0.295 119 V C -0.624 175.520 176.094 0.083 0.000 1.029 119 V CA -0.911 61.495 62.300 0.176 0.000 0.874 119 V CB 1.609 33.518 31.823 0.142 0.000 0.985 119 V HN 0.697 nan 8.190 nan 0.000 0.438 120 I N 3.895 124.488 120.570 0.039 0.000 2.362 120 I HA 0.472 4.642 4.170 0.000 0.000 0.289 120 I C 0.052 176.141 176.117 -0.048 0.000 0.994 120 I CA -0.419 60.859 61.300 -0.037 0.000 1.158 120 I CB 1.536 39.479 38.000 -0.095 0.000 1.315 120 I HN 0.753 nan 8.210 nan 0.000 0.451 121 E N 5.970 126.151 120.200 -0.032 0.000 2.158 121 E HA 0.433 4.784 4.350 0.000 0.000 0.271 121 E C -1.003 175.608 176.600 0.018 0.000 0.911 121 E CA -0.411 55.982 56.400 -0.011 0.000 0.767 121 E CB 1.496 31.218 29.700 0.036 0.000 1.120 121 E HN 0.534 nan 8.360 nan 0.000 0.405 122 E N 3.197 123.424 120.200 0.045 0.000 2.266 122 E HA 0.285 4.635 4.350 0.000 0.000 0.268 122 E C -1.078 175.550 176.600 0.047 0.000 0.879 122 E CA -0.731 55.692 56.400 0.037 0.000 0.762 122 E CB 2.164 31.904 29.700 0.068 0.000 1.199 122 E HN 0.455 nan 8.360 nan 0.000 0.422 123 E N 1.486 121.670 120.200 -0.027 0.000 2.165 123 E HA 0.352 4.703 4.350 0.000 0.000 0.266 123 E C -1.002 175.600 176.600 0.004 0.000 0.889 123 E CA -0.361 56.014 56.400 -0.042 0.000 0.756 123 E CB 1.771 31.369 29.700 -0.170 0.000 1.131 123 E HN 0.540 nan 8.360 nan 0.000 0.411 124 S N 1.628 117.367 115.700 0.066 0.000 2.776 124 S HA 0.333 4.804 4.470 0.000 0.000 0.292 124 S C -0.176 174.492 174.600 0.113 0.000 1.187 124 S CA -0.819 57.420 58.200 0.065 0.000 0.834 124 S CB 1.282 64.564 63.200 0.135 0.000 1.199 124 S HN 0.322 nan 8.310 nan 0.000 0.514 125 D N 1.093 121.556 120.400 0.104 0.000 2.325 125 D HA 0.343 4.984 4.640 0.000 0.000 0.225 125 D C 0.781 177.188 176.300 0.179 0.000 1.096 125 D CA 0.247 54.320 54.000 0.121 0.000 0.844 125 D CB 0.095 40.950 40.800 0.093 0.000 0.925 125 D HN 0.777 nan 8.370 nan 0.000 0.513 126 A N 0.729 123.727 122.820 0.296 0.000 2.587 126 A HA -0.016 4.304 4.320 0.000 0.000 0.235 126 A C 1.215 178.844 177.584 0.076 0.000 1.044 126 A CA 0.472 52.680 52.037 0.285 0.000 0.754 126 A CB 0.308 19.484 19.000 0.293 0.000 0.968 126 A HN 0.169 nan 8.150 nan 0.000 0.509 127 R N 1.191 121.640 120.500 -0.086 0.000 2.487 127 R HA 0.238 4.579 4.340 0.000 0.000 0.272 127 R C -0.463 175.771 176.300 -0.110 0.000 0.928 127 R CA -0.120 55.730 56.100 -0.418 0.000 1.077 127 R CB 0.509 30.146 30.300 -1.104 0.000 1.265 127 R HN 0.657 nan 8.270 nan 0.000 0.537 128 I N 2.277 122.868 120.570 0.035 0.000 2.433 128 I HA 0.397 4.568 4.170 0.000 0.000 0.292 128 I C -0.399 175.757 176.117 0.065 0.000 1.001 128 I CA -0.671 60.670 61.300 0.068 0.000 1.119 128 I CB 1.760 39.800 38.000 0.066 0.000 1.289 128 I HN -0.064 nan 8.210 nan 0.000 0.438 129 L N 4.997 126.269 121.223 0.081 0.000 2.381 129 L HA 0.618 4.959 4.340 0.000 0.000 0.268 129 L C 0.114 176.989 176.870 0.008 0.000 0.997 129 L CA -0.617 54.253 54.840 0.050 0.000 0.818 129 L CB 2.420 44.536 42.059 0.096 0.000 1.310 129 L HN 0.645 nan 8.230 nan 0.000 0.416 130 T N -0.778 113.767 114.554 -0.015 0.000 2.856 130 T HA 0.735 5.085 4.350 0.000 0.000 0.283 130 T C -0.527 174.175 174.700 0.003 0.000 1.008 130 T CA -0.748 61.333 62.100 -0.031 0.000 0.997 130 T CB 1.962 70.807 68.868 -0.037 0.000 0.992 130 T HN 0.201 nan 8.240 nan 0.000 0.454 131 V N 2.452 122.370 119.914 0.007 0.000 2.435 131 V HA 0.694 4.814 4.120 0.000 0.000 0.290 131 V C 0.896 177.140 176.094 0.249 0.000 1.030 131 V CA -1.118 61.246 62.300 0.107 0.000 0.881 131 V CB 1.098 32.991 31.823 0.117 0.000 0.983 131 V HN 1.305 nan 8.190 nan 0.000 0.445 132 A N 7.948 130.923 122.820 0.258 0.000 2.498 132 A HA 0.496 4.816 4.320 0.000 0.000 0.239 132 A C -2.170 175.593 177.584 0.298 0.000 1.068 132 A CA -0.784 51.420 52.037 0.278 0.000 0.766 132 A CB -0.291 18.859 19.000 0.251 0.000 1.003 132 A HN 0.639 nan 8.150 nan 0.000 0.497 133 P HA 0.279 nan 4.420 nan 0.000 0.275 133 P C 0.887 178.061 177.300 -0.210 0.000 1.227 133 P CA 1.289 64.193 63.100 -0.327 0.000 0.781 133 P CB 0.879 32.415 31.700 -0.273 0.000 0.906 134 G N 1.844 110.468 108.800 -0.293 0.000 2.168 134 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 134 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 134 G C 0.625 175.482 174.900 -0.072 0.000 0.977 134 G CA 0.409 45.408 45.100 -0.168 0.000 0.659 134 G HN 0.542 nan 8.290 nan 0.000 0.533 135 V N -2.330 117.583 119.914 -0.003 0.000 3.174 135 V HA 0.486 4.606 4.120 0.000 0.000 0.254 135 V C 1.058 177.191 176.094 0.066 0.000 1.120 135 V CA 0.583 62.920 62.300 0.063 0.000 1.114 135 V CB -0.038 31.899 31.823 0.191 0.000 0.756 135 V HN 0.318 nan 8.190 nan 0.000 0.467 136 I N 1.508 122.112 120.570 0.055 0.000 2.354 136 I HA 0.510 4.680 4.170 0.000 0.000 0.292 136 I C 0.021 176.146 176.117 0.012 0.000 0.989 136 I CA -0.748 60.582 61.300 0.050 0.000 1.188 136 I CB 1.177 39.220 38.000 0.073 0.000 1.342 136 I HN 0.245 nan 8.210 nan 0.000 0.457 137 E N 4.463 124.667 120.200 0.007 0.000 2.180 137 E HA 0.348 4.698 4.350 0.000 0.000 0.283 137 E C -0.058 176.543 176.600 0.001 0.000 1.061 137 E CA -0.354 56.042 56.400 -0.006 0.000 0.861 137 E CB 1.689 31.385 29.700 -0.007 0.000 1.056 137 E HN 0.685 nan 8.360 nan 0.000 0.407 138 A N 4.751 127.571 122.820 0.000 0.000 2.540 138 A HA 0.036 4.356 4.320 0.000 0.000 0.239 138 A C 0.201 177.787 177.584 0.003 0.000 1.061 138 A CA 0.477 52.518 52.037 0.008 0.000 0.758 138 A CB 0.253 19.259 19.000 0.010 0.000 0.991 138 A HN 0.496 nan 8.150 nan 0.000 0.502 139 K N 1.435 121.837 120.400 0.004 0.000 2.203 139 K HA 0.235 4.555 4.320 0.000 0.000 0.251 139 K C -0.629 175.973 176.600 0.002 0.000 0.944 139 K CA -0.820 55.467 56.287 0.001 0.000 0.829 139 K CB 1.552 34.051 32.500 -0.001 0.000 1.125 139 K HN 0.836 nan 8.250 nan 0.000 0.430 140 D N 2.498 122.899 120.400 0.002 0.000 2.458 140 D HA -0.017 4.623 4.640 0.000 0.000 0.243 140 D C 0.238 176.539 176.300 0.002 0.000 1.146 140 D CA 0.347 54.349 54.000 0.002 0.000 0.877 140 D CB 0.840 41.641 40.800 0.002 0.000 1.176 140 D HN 0.410 nan 8.370 nan 0.000 0.461 141 L N 3.262 124.486 121.223 0.002 0.000 2.640 141 L HA 0.191 4.532 4.340 0.000 0.000 0.230 141 L C 1.833 178.704 176.870 0.003 0.000 1.123 141 L CA 0.318 55.158 54.840 0.001 0.000 0.900 141 L CB 0.036 42.095 42.059 0.000 0.000 1.146 141 L HN 0.815 nan 8.230 nan 0.000 0.484 142 G N 0.082 108.884 108.800 0.003 0.000 5.045 142 G HA2 -0.320 3.641 3.960 0.000 0.000 0.229 142 G HA3 -0.320 3.641 3.960 0.000 0.000 0.229 142 G C 0.512 175.415 174.900 0.004 0.000 1.440 142 G CA 0.192 45.295 45.100 0.004 0.000 0.936 142 G HN 0.226 nan 8.290 nan 0.000 0.690 143 T N 2.808 117.365 114.554 0.005 0.000 2.933 143 T HA 0.434 4.784 4.350 0.000 0.000 0.306 143 T C 0.264 174.966 174.700 0.004 0.000 1.045 143 T CA 1.322 63.425 62.100 0.006 0.000 1.143 143 T CB 0.732 69.606 68.868 0.009 0.000 1.003 143 T HN 0.623 nan 8.240 nan 0.000 0.540 144 T N 6.342 120.896 114.554 0.001 0.000 2.770 144 T HA 0.459 4.809 4.350 0.000 0.000 0.283 144 T C -2.209 172.487 174.700 -0.007 0.000 0.988 144 T CA -1.194 60.905 62.100 -0.002 0.000 0.957 144 T CB 1.446 70.312 68.868 -0.003 0.000 0.930 144 T HN 0.399 nan 8.240 nan 0.000 0.443 145 P HA 0.229 nan 4.420 nan 0.000 0.276 145 P C -0.189 177.090 177.300 -0.036 0.000 1.244 145 P CA -0.654 62.432 63.100 -0.023 0.000 0.801 145 P CB 0.781 32.463 31.700 -0.029 0.000 1.006 146 E N 1.286 121.457 120.200 -0.049 0.000 2.390 146 E HA 0.352 4.702 4.350 0.000 0.000 0.261 146 E C -0.734 175.809 176.600 -0.095 0.000 1.076 146 E CA -0.551 55.814 56.400 -0.059 0.000 0.905 146 E CB 0.338 30.004 29.700 -0.057 0.000 0.984 146 E HN 0.287 nan 8.360 nan 0.000 0.427 147 I N 1.761 122.282 120.570 -0.081 0.000 2.404 147 I HA 0.391 4.562 4.170 0.000 0.000 0.293 147 I C 0.206 176.265 176.117 -0.096 0.000 0.992 147 I CA -0.595 60.651 61.300 -0.090 0.000 1.149 147 I CB 1.335 39.308 38.000 -0.045 0.000 1.315 147 I HN 0.509 nan 8.210 nan 0.000 0.446 148 R N 3.644 124.064 120.500 -0.134 0.000 2.888 148 R HA 0.486 4.826 4.340 0.000 0.000 0.264 148 R C -1.584 174.743 176.300 0.044 0.000 1.045 148 R CA -1.183 54.880 56.100 -0.061 0.000 0.962 148 R CB 1.428 31.663 30.300 -0.107 0.000 1.210 148 R HN 0.380 nan 8.270 nan 0.000 0.479 149 D N 1.564 122.026 120.400 0.103 0.000 2.225 149 D HA 0.152 4.792 4.640 0.000 0.000 0.248 149 D C -0.386 176.042 176.300 0.214 0.000 1.096 149 D CA -0.486 53.589 54.000 0.124 0.000 0.863 149 D CB 1.375 42.222 40.800 0.078 0.000 1.156 149 D HN 0.136 nan 8.370 nan 0.000 0.450 150 L N 1.999 123.340 121.223 0.197 0.000 2.455 150 L HA 0.023 4.363 4.340 0.000 0.000 0.272 150 L C 0.640 177.543 176.870 0.056 0.000 1.174 150 L CA 0.254 55.169 54.840 0.125 0.000 0.869 150 L CB 0.427 42.528 42.059 0.069 0.000 1.130 150 L HN 0.344 nan 8.230 nan 0.000 0.474 151 E N 5.205 125.416 120.200 0.019 0.000 1.861 151 E HA 0.134 4.484 4.350 0.000 0.000 0.263 151 E C -0.258 176.335 176.600 -0.013 0.000 1.137 151 E CA -0.593 55.812 56.400 0.009 0.000 0.944 151 E CB 0.199 29.905 29.700 0.011 0.000 1.092 151 E HN 0.574 nan 8.360 nan 0.000 0.420 152 I N 3.104 123.667 120.570 -0.011 0.000 2.752 152 I HA 0.048 4.218 4.170 0.000 0.000 0.287 152 I C 1.128 177.225 176.117 -0.032 0.000 1.188 152 I CA 0.739 62.022 61.300 -0.028 0.000 1.427 152 I CB 1.065 39.051 38.000 -0.024 0.000 1.365 152 I HN 0.531 nan 8.210 nan 0.000 0.585 153 G N 4.531 113.302 108.800 -0.048 0.000 2.543 153 G HA2 0.347 4.307 3.960 0.000 0.000 0.267 153 G HA3 0.347 4.307 3.960 0.000 0.000 0.267 153 G C -0.724 174.147 174.900 -0.049 0.000 1.406 153 G CA -0.535 44.542 45.100 -0.039 0.000 1.048 153 G HN 0.579 nan 8.290 nan 0.000 0.548 154 Q N -0.658 119.118 119.800 -0.039 0.000 2.259 154 Q HA 0.446 4.787 4.340 0.000 0.000 0.246 154 Q C -0.345 175.610 176.000 -0.076 0.000 0.920 154 Q CA -0.183 55.595 55.803 -0.042 0.000 0.895 154 Q CB 1.605 30.333 28.738 -0.017 0.000 1.220 154 Q HN 0.363 nan 8.270 nan 0.000 0.439 155 S N 0.778 116.427 115.700 -0.085 0.000 2.475 155 S HA 0.361 4.831 4.470 0.000 0.000 0.298 155 S C 0.178 174.726 174.600 -0.085 0.000 1.119 155 S CA -0.563 57.561 58.200 -0.126 0.000 1.085 155 S CB 0.713 63.829 63.200 -0.139 0.000 1.028 155 S HN 0.647 nan 8.310 nan 0.000 0.489 156 R N 2.574 123.020 120.500 -0.090 0.000 2.404 156 R HA 0.310 4.651 4.340 0.000 0.000 0.237 156 R C 0.607 176.879 176.300 -0.047 0.000 0.907 156 R CA -0.004 56.070 56.100 -0.044 0.000 1.063 156 R CB 0.045 30.341 30.300 -0.007 0.000 1.134 156 R HN 0.725 nan 8.270 nan 0.000 0.529 157 I N -0.757 119.759 120.570 -0.089 0.000 2.713 157 I HA 0.323 4.494 4.170 0.000 0.000 0.300 157 I C -0.361 175.739 176.117 -0.028 0.000 1.009 157 I CA -0.649 60.619 61.300 -0.053 0.000 1.305 157 I CB 1.087 39.034 38.000 -0.089 0.000 1.430 157 I HN -0.211 nan 8.210 nan 0.000 0.546 158 K N 5.416 125.819 120.400 0.006 0.000 2.235 158 K HA 0.618 4.938 4.320 0.000 0.000 0.266 158 K C -1.441 175.177 176.600 0.030 0.000 0.980 158 K CA -0.629 55.665 56.287 0.011 0.000 0.849 158 K CB 1.385 33.895 32.500 0.018 0.000 1.098 158 K HN 0.719 nan 8.250 nan 0.000 0.445 159 I N 3.263 123.844 120.570 0.019 0.000 2.406 159 I HA 0.242 4.412 4.170 0.000 0.000 0.290 159 I C -0.669 175.456 176.117 0.014 0.000 0.999 159 I CA -0.589 60.731 61.300 0.034 0.000 1.124 159 I CB 2.259 40.276 38.000 0.028 0.000 1.289 159 I HN 0.543 nan 8.210 nan 0.000 0.441 160 T N 4.898 119.476 114.554 0.039 0.000 2.841 160 T HA 0.384 4.734 4.350 0.000 0.000 0.285 160 T C -0.445 174.215 174.700 -0.067 0.000 0.991 160 T CA -0.836 61.231 62.100 -0.055 0.000 0.966 160 T CB 1.581 70.423 68.868 -0.043 0.000 0.962 160 T HN 0.361 nan 8.240 nan 0.000 0.438 161 K N 2.258 122.533 120.400 -0.208 0.000 2.156 161 K HA 0.696 5.016 4.320 0.000 0.000 0.271 161 K C -1.194 175.204 176.600 -0.337 0.000 0.995 161 K CA -0.435 55.778 56.287 -0.125 0.000 0.890 161 K CB 0.676 33.135 32.500 -0.069 0.000 1.073 161 K HN 0.407 nan 8.250 nan 0.000 0.454 162 F N 0.000 119.957 119.950 0.011 0.000 2.286 162 F HA 0.000 4.527 4.527 0.001 0.000 0.279 162 F CA 0.000 58.005 58.000 0.009 0.000 1.383 162 F CB 0.000 39.005 39.000 0.009 0.000 1.145 162 F HN 0.000 nan 8.300 nan 0.000 0.574