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 2vi4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.654 177.584 0.117 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.113 19.000 0.188 0.000 0.831 2 T N -0.896 113.656 114.554 -0.004 0.000 2.875 2 T HA 0.785 5.124 4.350 -0.019 0.000 0.284 2 T C -0.817 173.854 174.700 -0.048 0.000 0.995 2 T CA -0.333 61.773 62.100 0.011 0.000 1.060 2 T CB 0.556 69.389 68.868 -0.058 0.000 0.967 2 T HN 0.600 nan 8.240 nan 0.000 0.476 3 F N 0.921 120.791 119.950 -0.133 0.000 2.499 3 F HA 0.398 4.916 4.527 -0.015 0.000 0.333 3 F C 0.395 176.083 175.800 -0.188 0.000 1.138 3 F CA -1.107 56.812 58.000 -0.135 0.000 0.945 3 F CB 2.036 40.897 39.000 -0.233 0.000 1.181 3 F HN 0.722 nan 8.300 nan 0.000 0.435 4 E N 4.967 125.165 120.200 -0.004 0.000 2.052 4 E HA 0.387 4.726 4.350 -0.019 0.000 0.283 4 E C -0.838 175.739 176.600 -0.037 0.000 1.071 4 E CA -0.209 56.168 56.400 -0.038 0.000 0.851 4 E CB 0.538 30.214 29.700 -0.039 0.000 1.066 4 E HN 0.543 nan 8.360 nan 0.000 0.396 5 I N 5.105 125.649 120.570 -0.042 0.000 2.312 5 I HA 0.222 4.380 4.170 -0.019 0.000 0.290 5 I C -0.621 175.508 176.117 0.019 0.000 1.008 5 I CA -0.823 60.448 61.300 -0.049 0.000 1.226 5 I CB 1.437 39.455 38.000 0.029 0.000 1.371 5 I HN 0.222 nan 8.210 nan 0.000 0.468 6 V N 5.386 125.257 119.914 -0.071 0.000 2.487 6 V HA 0.300 4.409 4.120 -0.019 0.000 0.298 6 V C -0.168 175.952 176.094 0.044 0.000 1.028 6 V CA -0.756 61.543 62.300 -0.002 0.000 0.860 6 V CB 1.888 33.696 31.823 -0.025 0.000 0.991 6 V HN 0.661 nan 8.190 nan 0.000 0.427 7 N N 3.880 122.653 118.700 0.122 0.000 2.500 7 N HA 0.293 5.022 4.740 -0.019 0.000 0.236 7 N C 0.747 176.280 175.510 0.038 0.000 1.022 7 N CA -0.291 52.858 53.050 0.164 0.000 0.935 7 N CB 0.701 39.250 38.487 0.103 0.000 1.147 7 N HN 0.520 nan 8.380 nan 0.000 0.512 8 R N 1.389 121.909 120.500 0.033 0.000 2.317 8 R HA 0.221 4.549 4.340 -0.019 0.000 0.208 8 R C 0.224 176.481 176.300 -0.071 0.000 0.914 8 R CA -0.175 55.919 56.100 -0.011 0.000 1.060 8 R CB -0.139 30.167 30.300 0.010 0.000 1.015 8 R HN 0.468 nan 8.270 nan 0.000 0.498 9 c N 1.002 119.503 118.600 -0.165 0.000 2.700 9 c HA 0.005 4.563 4.570 -0.019 0.000 0.397 9 c C 2.235 176.111 174.090 -0.356 0.000 1.301 9 c CA -0.287 55.792 56.329 -0.418 0.000 2.219 9 c CB 1.203 43.085 42.510 -1.046 0.000 2.699 9 c HN 0.488 nan 8.230 nan 0.000 0.669 10 S N -0.074 115.447 115.700 -0.298 0.000 2.561 10 S HA -0.005 4.454 4.470 -0.019 0.000 0.225 10 S C 0.023 174.609 174.600 -0.024 0.000 0.977 10 S CA 0.323 58.469 58.200 -0.090 0.000 0.926 10 S CB -0.472 62.750 63.200 0.036 0.000 0.769 10 S HN 0.817 nan 8.310 nan 0.000 0.533 11 Y N -0.282 120.028 120.300 0.016 0.000 2.509 11 Y HA 0.749 5.287 4.550 -0.019 0.000 0.341 11 Y C 0.090 175.963 175.900 -0.045 0.000 1.038 11 Y CA -1.547 56.555 58.100 0.004 0.000 1.089 11 Y CB -0.005 38.474 38.460 0.032 0.000 1.241 11 Y HN -0.225 nan 8.280 nan 0.000 0.468 12 T N 2.961 117.560 114.554 0.075 0.000 2.940 12 T HA 0.413 4.752 4.350 -0.019 0.000 0.309 12 T C 0.008 174.645 174.700 -0.105 0.000 1.056 12 T CA -0.182 61.816 62.100 -0.171 0.000 1.137 12 T CB 0.362 69.012 68.868 -0.364 0.000 0.976 12 T HN 0.802 nan 8.240 nan 0.000 0.547 13 V N -0.020 119.722 119.914 -0.287 0.000 3.074 13 V HA 0.690 4.799 4.120 -0.019 0.000 0.314 13 V C -1.340 174.558 176.094 -0.328 0.000 1.117 13 V CA -1.362 60.862 62.300 -0.126 0.000 1.014 13 V CB 2.269 33.976 31.823 -0.193 0.000 1.057 13 V HN 0.912 nan 8.190 nan 0.000 0.438 14 W N 1.904 123.171 121.300 -0.056 0.000 2.299 14 W HA 0.733 5.382 4.660 -0.019 0.000 0.319 14 W C 0.354 176.800 176.519 -0.123 0.000 1.008 14 W CA -0.367 56.945 57.345 -0.055 0.000 1.384 14 W CB 1.808 31.300 29.460 0.054 0.000 1.220 14 W HN 1.038 nan 8.180 nan 0.000 0.402 15 A N 2.850 125.703 122.820 0.055 0.000 2.466 15 A HA 0.656 4.964 4.320 -0.019 0.000 0.238 15 A C -0.099 177.466 177.584 -0.032 0.000 1.074 15 A CA 0.127 52.233 52.037 0.114 0.000 0.774 15 A CB 0.507 19.774 19.000 0.444 0.000 1.015 15 A HN 0.674 nan 8.150 nan 0.000 0.498 16 A N 0.168 122.790 122.820 -0.331 0.000 2.475 16 A HA 0.839 5.147 4.320 -0.019 0.000 0.301 16 A C -0.417 176.786 177.584 -0.634 0.000 1.059 16 A CA 0.060 51.671 52.037 -0.709 0.000 0.710 16 A CB 1.522 19.502 19.000 -1.701 0.000 1.288 16 A HN 2.499 nan 8.150 nan 0.000 0.408 17 A N 0.730 123.348 122.820 -0.337 0.000 2.429 17 A HA 0.837 5.146 4.320 -0.019 0.000 0.289 17 A C -0.557 177.074 177.584 0.079 0.000 1.043 17 A CA 0.198 52.195 52.037 -0.066 0.000 0.722 17 A CB 1.185 20.136 19.000 -0.082 0.000 1.243 17 A HN 2.071 nan 8.150 nan 0.000 0.415 18 S N 1.065 116.938 115.700 0.288 0.000 2.570 18 S HA 0.578 5.037 4.470 -0.019 0.000 0.270 18 S C -0.160 174.562 174.600 0.202 0.000 1.149 18 S CA -0.082 58.253 58.200 0.226 0.000 0.837 18 S CB 1.293 64.678 63.200 0.309 0.000 1.124 18 S HN 0.939 nan 8.310 nan 0.000 0.465 19 K N 1.296 121.687 120.400 -0.014 0.000 2.455 19 K HA 0.518 4.826 4.320 -0.019 0.000 0.206 19 K C 1.131 177.518 176.600 -0.356 0.000 1.027 19 K CA 0.235 56.500 56.287 -0.037 0.000 1.113 19 K CB 0.417 32.905 32.500 -0.021 0.000 0.850 19 K HN 1.154 nan 8.250 nan 0.000 0.503 20 G N 2.614 110.834 108.800 -0.968 0.000 2.345 20 G HA2 -0.308 3.640 3.960 -0.019 0.000 0.218 20 G HA3 -0.308 3.640 3.960 -0.019 0.000 0.218 20 G C 0.517 175.070 174.900 -0.577 0.000 1.058 20 G CA 0.379 44.631 45.100 -1.413 0.000 0.632 20 G HN 0.559 nan 8.290 nan 0.000 0.508 21 D N 0.718 120.923 120.400 -0.324 0.000 2.469 21 D HA 0.661 5.289 4.640 -0.019 0.000 0.215 21 D C 0.641 176.867 176.300 -0.124 0.000 1.154 21 D CA 1.075 54.968 54.000 -0.179 0.000 0.832 21 D CB 0.331 41.060 40.800 -0.118 0.000 1.008 21 D HN 1.579 nan 8.370 nan 0.000 0.506 22 A N -0.195 122.546 122.820 -0.131 0.000 2.599 22 A HA 0.677 4.985 4.320 -0.019 0.000 0.294 22 A C -0.949 176.605 177.584 -0.050 0.000 1.055 22 A CA -0.498 51.497 52.037 -0.069 0.000 0.683 22 A CB 0.795 19.768 19.000 -0.045 0.000 1.278 22 A HN 0.351 nan 8.150 nan 0.000 0.412 23 A N 0.660 123.470 122.820 -0.017 0.000 2.425 23 A HA 0.601 4.910 4.320 -0.019 0.000 0.242 23 A C -0.158 177.433 177.584 0.013 0.000 1.077 23 A CA 0.054 52.097 52.037 0.010 0.000 0.781 23 A CB -0.161 18.849 19.000 0.016 0.000 1.020 23 A HN 0.971 nan 8.150 nan 0.000 0.494 24 L N 2.288 123.524 121.223 0.022 0.000 2.282 24 L HA 0.300 4.629 4.340 -0.019 0.000 0.288 24 L C 0.812 177.676 176.870 -0.011 0.000 1.033 24 L CA -0.345 54.497 54.840 0.004 0.000 0.807 24 L CB 0.798 42.855 42.059 -0.002 0.000 1.209 24 L HN 1.086 nan 8.230 nan 0.000 0.423 25 D N 2.481 122.875 120.400 -0.009 0.000 3.393 25 D HA -0.324 4.304 4.640 -0.019 0.000 0.178 25 D C 1.023 177.365 176.300 0.070 0.000 1.201 25 D CA 1.599 55.604 54.000 0.008 0.000 1.086 25 D CB 0.016 40.770 40.800 -0.076 0.000 0.568 25 D HN 0.678 nan 8.370 nan 0.000 0.637 26 A N 0.081 123.002 122.820 0.169 0.000 2.168 26 A HA 0.371 4.679 4.320 -0.019 0.000 0.215 26 A C 1.953 179.622 177.584 0.141 0.000 1.152 26 A CA 2.454 54.594 52.037 0.171 0.000 0.716 26 A CB -0.459 18.686 19.000 0.241 0.000 0.794 26 A HN 1.671 nan 8.150 nan 0.000 0.465 27 G N -2.575 106.329 108.800 0.173 0.000 2.299 27 G HA2 0.150 4.098 3.960 -0.019 0.000 0.237 27 G HA3 0.150 4.098 3.960 -0.019 0.000 0.237 27 G C 0.853 175.814 174.900 0.101 0.000 1.027 27 G CA 0.364 45.522 45.100 0.096 0.000 0.619 27 G HN 2.069 nan 8.290 nan 0.000 0.513 28 G N -1.358 107.533 108.800 0.151 0.000 2.547 28 G HA2 0.745 4.694 3.960 -0.019 0.000 0.291 28 G HA3 0.745 4.694 3.960 -0.019 0.000 0.291 28 G C -1.356 173.311 174.900 -0.388 0.000 1.471 28 G CA 0.315 45.404 45.100 -0.019 0.000 0.798 28 G HN 0.755 nan 8.290 nan 0.000 0.504 29 R N -0.296 119.864 120.500 -0.567 0.000 2.687 29 R HA 0.284 4.613 4.340 -0.019 0.000 0.265 29 R C -1.148 174.878 176.300 -0.455 0.000 1.048 29 R CA -0.733 54.906 56.100 -0.768 0.000 0.884 29 R CB 1.872 31.103 30.300 -1.781 0.000 1.258 29 R HN 0.707 nan 8.270 nan 0.000 0.469 30 Q N 2.540 122.102 119.800 -0.398 0.000 2.332 30 Q HA 0.258 4.586 4.340 -0.019 0.000 0.263 30 Q C -1.250 174.452 176.000 -0.497 0.000 0.979 30 Q CA 0.036 55.459 55.803 -0.634 0.000 0.885 30 Q CB 0.666 29.096 28.738 -0.513 0.000 1.218 30 Q HN 0.277 nan 8.270 nan 0.000 0.405 31 L N 4.743 125.671 121.223 -0.492 0.000 2.377 31 L HA 0.363 4.691 4.340 -0.019 0.000 0.270 31 L C -0.498 176.193 176.870 -0.297 0.000 0.991 31 L CA -0.515 54.164 54.840 -0.267 0.000 0.851 31 L CB 1.320 43.339 42.059 -0.067 0.000 1.218 31 L HN 0.628 nan 8.230 nan 0.000 0.420 32 N N 0.528 119.081 118.700 -0.244 0.000 2.326 32 N HA 0.029 4.758 4.740 -0.019 0.000 0.239 32 N C 0.351 175.785 175.510 -0.127 0.000 1.301 32 N CA -0.152 52.783 53.050 -0.192 0.000 0.909 32 N CB 0.624 39.030 38.487 -0.135 0.000 1.156 32 N HN 0.504 nan 8.380 nan 0.000 0.462 33 S N -0.474 115.162 115.700 -0.106 0.000 2.596 33 S HA 0.255 4.713 4.470 -0.019 0.000 0.298 33 S C 1.266 175.832 174.600 -0.056 0.000 1.255 33 S CA 0.781 58.928 58.200 -0.088 0.000 1.083 33 S CB -0.877 62.279 63.200 -0.073 0.000 0.837 33 S HN 0.750 nan 8.310 nan 0.000 0.499 34 G N 3.773 112.548 108.800 -0.042 0.000 2.213 34 G HA2 -0.194 3.754 3.960 -0.019 0.000 0.236 34 G HA3 -0.194 3.754 3.960 -0.019 0.000 0.236 34 G C -0.125 174.769 174.900 -0.010 0.000 0.991 34 G CA 0.172 45.260 45.100 -0.021 0.000 0.629 34 G HN 0.708 nan 8.290 nan 0.000 0.517 35 E N 0.733 120.924 120.200 -0.016 0.000 2.373 35 E HA 0.543 4.881 4.350 -0.019 0.000 0.263 35 E C -0.310 176.314 176.600 0.041 0.000 1.073 35 E CA 0.319 56.718 56.400 -0.001 0.000 0.894 35 E CB 1.007 30.688 29.700 -0.032 0.000 1.008 35 E HN 0.203 nan 8.360 nan 0.000 0.420 36 S N 1.308 117.045 115.700 0.063 0.000 2.521 36 S HA 0.398 4.857 4.470 -0.019 0.000 0.295 36 S C -1.629 173.087 174.600 0.193 0.000 1.098 36 S CA -0.798 57.463 58.200 0.101 0.000 0.999 36 S CB 0.922 64.156 63.200 0.057 0.000 1.034 36 S HN 0.493 nan 8.310 nan 0.000 0.483 37 W N 2.993 124.285 121.300 -0.013 0.000 2.715 37 W HA 0.541 5.191 4.660 -0.016 0.000 0.331 37 W C -1.216 175.304 176.519 0.002 0.000 1.031 37 W CA -0.564 56.774 57.345 -0.011 0.000 1.237 37 W CB 0.968 30.419 29.460 -0.015 0.000 1.378 37 W HN 0.467 nan 8.180 nan 0.000 0.454 38 T N 7.720 122.197 114.554 -0.128 0.000 2.749 38 T HA 0.525 4.863 4.350 -0.019 0.000 0.287 38 T C 0.123 174.534 174.700 -0.482 0.000 0.970 38 T CA -0.381 61.566 62.100 -0.256 0.000 0.980 38 T CB 0.358 69.172 68.868 -0.090 0.000 0.924 38 T HN 0.418 nan 8.240 nan 0.000 0.456 39 I N 0.866 121.111 120.570 -0.541 0.000 2.822 39 I HA 0.655 4.814 4.170 -0.019 0.000 0.312 39 I C -0.460 175.555 176.117 -0.170 0.000 1.011 39 I CA -1.040 59.974 61.300 -0.477 0.000 1.105 39 I CB 1.642 39.212 38.000 -0.717 0.000 1.291 39 I HN 0.297 nan 8.210 nan 0.000 0.474 40 N N 3.155 121.789 118.700 -0.110 0.000 2.392 40 N HA 0.469 5.198 4.740 -0.019 0.000 0.283 40 N C -1.254 174.255 175.510 -0.002 0.000 1.003 40 N CA -0.382 52.661 53.050 -0.012 0.000 0.892 40 N CB 2.695 41.179 38.487 -0.006 0.000 1.193 40 N HN 0.392 nan 8.380 nan 0.000 0.487 41 V N 2.224 122.181 119.914 0.071 0.000 2.459 41 V HA 0.177 4.285 4.120 -0.019 0.000 0.295 41 V C 0.325 176.486 176.094 0.113 0.000 1.029 41 V CA -0.889 61.454 62.300 0.071 0.000 0.874 41 V CB 1.923 33.776 31.823 0.049 0.000 0.985 41 V HN 0.483 nan 8.190 nan 0.000 0.438 42 E N 4.911 125.162 120.200 0.085 0.000 2.414 42 E HA 0.156 4.495 4.350 -0.019 0.000 0.263 42 E C -2.358 174.304 176.600 0.104 0.000 1.000 42 E CA -1.470 54.976 56.400 0.077 0.000 0.914 42 E CB 0.457 30.189 29.700 0.054 0.000 0.948 42 E HN 0.411 nan 8.360 nan 0.000 0.444 43 P HA -0.035 nan 4.420 nan 0.000 0.266 43 P C 0.723 178.071 177.300 0.079 0.000 1.193 43 P CA 0.929 64.082 63.100 0.089 0.000 0.770 43 P CB 0.419 32.153 31.700 0.056 0.000 0.836 44 G N 0.970 109.823 108.800 0.088 0.000 2.179 44 G HA2 -0.238 3.710 3.960 -0.019 0.000 0.260 44 G HA3 -0.238 3.710 3.960 -0.019 0.000 0.260 44 G C 0.333 175.282 174.900 0.081 0.000 0.977 44 G CA 0.135 45.272 45.100 0.063 0.000 0.641 44 G HN 0.617 nan 8.290 nan 0.000 0.533 45 T N 1.065 115.695 114.554 0.126 0.000 2.829 45 T HA 0.354 4.692 4.350 -0.019 0.000 0.293 45 T C 0.299 175.074 174.700 0.125 0.000 0.970 45 T CA 0.724 62.901 62.100 0.128 0.000 1.168 45 T CB 0.794 69.776 68.868 0.191 0.000 0.911 45 T HN 0.483 nan 8.240 nan 0.000 0.535 46 N N 1.562 120.300 118.700 0.064 0.000 2.372 46 N HA 0.491 5.220 4.740 -0.019 0.000 0.291 46 N C 0.676 176.185 175.510 -0.002 0.000 1.024 46 N CA 0.453 53.528 53.050 0.042 0.000 0.873 46 N CB 0.979 39.481 38.487 0.026 0.000 1.206 46 N HN 0.779 nan 8.380 nan 0.000 0.486 47 G N 1.645 110.417 108.800 -0.045 0.000 2.225 47 G HA2 -0.159 3.789 3.960 -0.019 0.000 0.264 47 G HA3 -0.159 3.789 3.960 -0.019 0.000 0.264 47 G C 0.415 175.231 174.900 -0.139 0.000 1.060 47 G CA 0.059 45.111 45.100 -0.080 0.000 0.833 47 G HN 0.847 nan 8.290 nan 0.000 0.498 48 G N -0.690 107.846 108.800 -0.439 0.000 2.503 48 G HA2 0.598 4.547 3.960 -0.019 0.000 0.257 48 G HA3 0.598 4.547 3.960 -0.019 0.000 0.257 48 G C -0.072 174.204 174.900 -1.039 0.000 1.214 48 G CA -0.284 44.362 45.100 -0.755 0.000 0.839 48 G HN 0.507 nan 8.290 nan 0.000 0.559 49 K N 0.295 120.451 120.400 -0.407 0.000 2.502 49 K HA 0.499 4.807 4.320 -0.019 0.000 0.257 49 K C -1.250 175.545 176.600 0.326 0.000 0.938 49 K CA -0.663 55.555 56.287 -0.115 0.000 0.819 49 K CB 2.821 35.249 32.500 -0.121 0.000 1.333 49 K HN 0.342 nan 8.250 nan 0.000 0.434 50 I N 1.909 122.692 120.570 0.356 0.000 2.509 50 I HA 0.569 4.728 4.170 -0.019 0.000 0.293 50 I C -1.211 175.200 176.117 0.489 0.000 1.020 50 I CA -0.590 60.899 61.300 0.316 0.000 1.088 50 I CB 1.273 39.317 38.000 0.074 0.000 1.267 50 I HN 0.733 nan 8.210 nan 0.000 0.430 51 W N 4.694 126.113 121.300 0.198 0.000 3.025 51 W HA 0.877 5.525 4.660 -0.021 0.000 0.343 51 W C -1.607 175.021 176.519 0.181 0.000 1.246 51 W CA -1.112 56.353 57.345 0.200 0.000 1.178 51 W CB 0.802 30.307 29.460 0.076 0.000 1.463 51 W HN 0.531 nan 8.180 nan 0.000 0.578 52 A N 1.902 124.743 122.820 0.036 0.000 2.303 52 A HA 0.907 5.216 4.320 -0.019 0.000 0.317 52 A C -0.610 176.980 177.584 0.010 0.000 1.149 52 A CA -1.054 50.744 52.037 -0.398 0.000 0.822 52 A CB 0.821 19.252 19.000 -0.948 0.000 1.131 52 A HN 0.694 nan 8.150 nan 0.000 0.493 53 R N 0.239 120.766 120.500 0.045 0.000 2.637 53 R HA 0.647 4.975 4.340 -0.019 0.000 0.291 53 R C -0.610 175.841 176.300 0.252 0.000 0.963 53 R CA -0.438 55.776 56.100 0.190 0.000 0.901 53 R CB 2.142 32.575 30.300 0.222 0.000 1.160 53 R HN 0.845 nan 8.270 nan 0.000 0.457 54 T N -1.827 112.833 114.554 0.176 0.000 2.908 54 T HA 0.287 4.625 4.350 -0.019 0.000 0.290 54 T C -0.512 174.233 174.700 0.075 0.000 1.034 54 T CA -0.888 61.331 62.100 0.198 0.000 1.010 54 T CB 1.335 70.244 68.868 0.067 0.000 1.068 54 T HN 0.628 nan 8.240 nan 0.000 0.481 55 D N -0.166 120.313 120.400 0.130 0.000 2.705 55 D HA -0.129 4.499 4.640 -0.019 0.000 0.240 55 D C -0.285 175.841 176.300 -0.291 0.000 1.137 55 D CA 0.263 54.243 54.000 -0.034 0.000 0.677 55 D CB -2.005 38.769 40.800 -0.044 0.000 1.049 55 D HN 0.750 nan 8.370 nan 0.000 0.427 56 c N 0.799 118.943 118.600 -0.760 0.000 2.365 56 c HA 0.670 5.229 4.570 -0.019 0.000 0.349 56 c C 0.322 173.843 174.090 -0.948 0.000 1.191 56 c CA -0.825 54.813 56.329 -1.150 0.000 2.114 56 c CB 0.914 42.246 42.510 -1.963 0.000 2.367 56 c HN 0.437 nan 8.230 nan 0.000 0.530 57 Y N 1.363 121.043 120.300 -1.034 0.000 2.354 57 Y HA 0.710 5.249 4.550 -0.019 0.000 0.330 57 Y C -1.589 173.784 175.900 -0.879 0.000 1.011 57 Y CA -0.981 56.714 58.100 -0.675 0.000 1.099 57 Y CB 0.550 38.786 38.460 -0.373 0.000 1.179 57 Y HN 0.622 nan 8.280 nan 0.000 0.442 58 F N 4.533 123.983 119.950 -0.832 0.000 2.551 58 F HA 0.356 4.871 4.527 -0.019 0.000 0.316 58 F C -0.095 175.283 175.800 -0.703 0.000 1.089 58 F CA -1.031 56.597 58.000 -0.621 0.000 0.915 58 F CB 1.414 40.210 39.000 -0.339 0.000 1.186 58 F HN 0.607 nan 8.300 nan 0.000 0.456 59 D N -0.151 120.092 120.400 -0.260 0.000 2.447 59 D HA 0.094 4.722 4.640 -0.019 0.000 0.265 59 D C 0.474 176.736 176.300 -0.063 0.000 1.250 59 D CA -0.300 53.604 54.000 -0.160 0.000 1.046 59 D CB 0.492 41.263 40.800 -0.049 0.000 1.095 59 D HN 0.380 nan 8.370 nan 0.000 0.555 60 D N -1.250 119.129 120.400 -0.035 0.000 2.309 60 D HA -0.119 4.510 4.640 -0.019 0.000 0.212 60 D C 1.591 177.874 176.300 -0.029 0.000 0.968 60 D CA 1.373 55.359 54.000 -0.024 0.000 0.882 60 D CB -0.307 40.486 40.800 -0.011 0.000 0.918 60 D HN 0.458 nan 8.370 nan 0.000 0.503 61 S N -1.010 114.675 115.700 -0.024 0.000 2.575 61 S HA 0.275 4.734 4.470 -0.019 0.000 0.215 61 S C 1.642 176.213 174.600 -0.048 0.000 0.966 61 S CA 0.481 58.664 58.200 -0.028 0.000 0.911 61 S CB 0.319 63.511 63.200 -0.013 0.000 0.780 61 S HN 0.261 nan 8.310 nan 0.000 0.514 62 G N 0.570 109.334 108.800 -0.060 0.000 2.137 62 G HA2 -0.215 3.733 3.960 -0.019 0.000 0.237 62 G HA3 -0.215 3.733 3.960 -0.019 0.000 0.237 62 G C -0.070 174.794 174.900 -0.061 0.000 1.002 62 G CA 0.212 45.227 45.100 -0.142 0.000 0.702 62 G HN 0.977 nan 8.290 nan 0.000 0.515 63 S N -0.574 115.171 115.700 0.074 0.000 2.472 63 S HA 0.930 5.388 4.470 -0.019 0.000 0.303 63 S C 0.655 175.385 174.600 0.217 0.000 1.099 63 S CA 0.859 59.142 58.200 0.137 0.000 1.077 63 S CB 1.746 64.982 63.200 0.060 0.000 1.031 63 S HN 1.943 nan 8.310 nan 0.000 0.487 64 G N 3.003 111.931 108.800 0.214 0.000 2.539 64 G HA2 0.437 4.386 3.960 -0.019 0.000 0.138 64 G HA3 0.437 4.386 3.960 -0.019 0.000 0.138 64 G C -1.685 173.137 174.900 -0.131 0.000 1.148 64 G CA 0.066 45.142 45.100 -0.040 0.000 1.057 64 G HN 1.097 nan 8.290 nan 0.000 0.511 65 I N -0.839 119.487 120.570 -0.407 0.000 2.918 65 I HA 0.714 4.872 4.170 -0.019 0.000 0.301 65 I C -1.226 174.616 176.117 -0.459 0.000 1.312 65 I CA -0.498 60.634 61.300 -0.279 0.000 1.007 65 I CB 1.973 39.883 38.000 -0.149 0.000 1.281 65 I HN 0.768 nan 8.210 nan 0.000 0.440 66 c N 4.647 123.088 118.600 -0.264 0.000 2.802 66 c HA 0.473 5.031 4.570 -0.019 0.000 0.307 66 c C 1.170 175.191 174.090 -0.115 0.000 1.222 66 c CA -0.734 55.451 56.329 -0.241 0.000 1.580 66 c CB 2.142 44.568 42.510 -0.140 0.000 2.119 66 c HN 0.873 nan 8.230 nan 0.000 0.479 67 K N 0.261 120.603 120.400 -0.097 0.000 2.228 67 K HA 0.014 4.323 4.320 -0.019 0.000 0.202 67 K C 0.750 177.342 176.600 -0.014 0.000 1.051 67 K CA 1.092 57.347 56.287 -0.053 0.000 0.960 67 K CB 0.043 32.511 32.500 -0.054 0.000 0.743 67 K HN 0.895 nan 8.250 nan 0.000 0.458 68 T N -3.490 111.073 114.554 0.015 0.000 2.876 68 T HA 0.504 4.843 4.350 -0.019 0.000 0.289 68 T C 0.716 175.489 174.700 0.123 0.000 1.014 68 T CA -0.225 61.906 62.100 0.053 0.000 0.986 68 T CB 1.937 70.837 68.868 0.053 0.000 1.021 68 T HN 0.282 nan 8.240 nan 0.000 0.458 69 G N 1.808 110.696 108.800 0.146 0.000 2.155 69 G HA2 -0.247 3.702 3.960 -0.019 0.000 0.257 69 G HA3 -0.247 3.702 3.960 -0.019 0.000 0.257 69 G C -0.145 174.992 174.900 0.396 0.000 0.983 69 G CA 0.247 45.535 45.100 0.314 0.000 0.676 69 G HN 1.189 nan 8.290 nan 0.000 0.528 70 D N 0.193 120.715 120.400 0.204 0.000 2.493 70 D HA 0.321 4.949 4.640 -0.019 0.000 0.240 70 D C 1.299 177.733 176.300 0.223 0.000 1.142 70 D CA 0.841 54.949 54.000 0.181 0.000 0.872 70 D CB 0.135 40.978 40.800 0.073 0.000 1.173 70 D HN 0.746 nan 8.370 nan 0.000 0.467 71 c N 3.076 121.832 118.600 0.260 0.000 2.376 71 c HA 0.795 5.353 4.570 -0.019 0.000 0.341 71 c C 1.250 175.429 174.090 0.148 0.000 1.106 71 c CA -0.293 56.182 56.329 0.244 0.000 1.631 71 c CB -0.499 42.228 42.510 0.361 0.000 1.649 71 c HN 0.813 nan 8.230 nan 0.000 0.456 72 G N 1.479 110.341 108.800 0.103 0.000 2.225 72 G HA2 0.206 4.155 3.960 -0.019 0.000 0.267 72 G HA3 0.206 4.155 3.960 -0.019 0.000 0.267 72 G C 1.200 176.146 174.900 0.077 0.000 1.024 72 G CA 0.769 45.911 45.100 0.069 0.000 0.784 72 G HN 2.703 nan 8.290 nan 0.000 0.507 73 G N -1.959 106.904 108.800 0.106 0.000 2.155 73 G HA2 -0.224 3.725 3.960 -0.019 0.000 0.257 73 G HA3 -0.224 3.725 3.960 -0.019 0.000 0.257 73 G C 0.336 175.364 174.900 0.214 0.000 0.983 73 G CA 0.638 45.817 45.100 0.133 0.000 0.676 73 G HN 1.365 nan 8.290 nan 0.000 0.528 74 L N -0.192 121.127 121.223 0.160 0.000 2.309 74 L HA 0.515 4.843 4.340 -0.019 0.000 0.282 74 L C 1.745 178.515 176.870 -0.166 0.000 1.036 74 L CA -1.082 53.775 54.840 0.028 0.000 0.806 74 L CB 1.322 43.375 42.059 -0.010 0.000 1.220 74 L HN 0.097 nan 8.230 nan 0.000 0.429 75 L N 2.812 123.622 121.223 -0.689 0.000 2.017 75 L HA -0.046 4.283 4.340 -0.019 0.000 0.208 75 L C 1.222 177.834 176.870 -0.430 0.000 1.073 75 L CA 1.722 55.892 54.840 -1.118 0.000 0.745 75 L CB -0.245 41.110 42.059 -1.174 0.000 0.894 75 L HN 0.488 nan 8.230 nan 0.000 0.432 76 R N 0.084 120.423 120.500 -0.269 0.000 2.408 76 R HA 0.228 4.556 4.340 -0.019 0.000 0.308 76 R C -0.507 175.757 176.300 -0.060 0.000 1.210 76 R CA -0.546 55.477 56.100 -0.130 0.000 1.115 76 R CB -0.220 30.022 30.300 -0.097 0.000 1.127 76 R HN 0.283 nan 8.270 nan 0.000 0.523 77 c N 2.498 121.080 118.600 -0.030 0.000 2.634 77 c HA 0.051 4.609 4.570 -0.019 0.000 0.418 77 c C 1.584 175.701 174.090 0.045 0.000 1.373 77 c CA -0.076 56.278 56.329 0.043 0.000 1.756 77 c CB 0.086 42.654 42.510 0.098 0.000 2.589 77 c HN 0.787 nan 8.230 nan 0.000 0.602 78 K N 1.259 121.683 120.400 0.041 0.000 2.380 78 K HA 0.165 4.474 4.320 -0.019 0.000 0.198 78 K C 0.692 177.269 176.600 -0.038 0.000 1.070 78 K CA 0.160 56.448 56.287 0.001 0.000 1.040 78 K CB 0.374 32.865 32.500 -0.016 0.000 0.903 78 K HN 0.571 nan 8.250 nan 0.000 0.549 79 R N 0.009 120.515 120.500 0.010 0.000 2.888 79 R HA 0.350 4.678 4.340 -0.019 0.000 0.264 79 R C -0.396 175.946 176.300 0.071 0.000 1.045 79 R CA -0.837 55.207 56.100 -0.094 0.000 0.962 79 R CB 0.366 30.638 30.300 -0.047 0.000 1.210 79 R HN -0.175 nan 8.270 nan 0.000 0.479 80 F N 0.005 119.966 119.950 0.017 0.000 2.485 80 F HA 0.332 4.848 4.527 -0.019 0.000 0.327 80 F C 1.626 177.306 175.800 -0.200 0.000 1.203 80 F CA 0.068 57.932 58.000 -0.226 0.000 1.295 80 F CB 0.091 38.889 39.000 -0.337 0.000 1.191 80 F HN 0.516 nan 8.300 nan 0.000 0.588 81 G N 0.461 109.055 108.800 -0.343 0.000 2.477 81 G HA2 0.427 4.376 3.960 -0.019 0.000 0.304 81 G HA3 0.427 4.376 3.960 -0.019 0.000 0.304 81 G C -0.787 174.023 174.900 -0.150 0.000 1.175 81 G CA -0.987 44.056 45.100 -0.096 0.000 0.907 81 G HN 0.620 nan 8.290 nan 0.000 0.509 82 R N 1.382 121.873 120.500 -0.015 0.000 2.401 82 R HA 0.230 4.558 4.340 -0.019 0.000 0.299 82 R C -2.204 174.059 176.300 -0.061 0.000 1.064 82 R CA -1.014 55.067 56.100 -0.033 0.000 1.000 82 R CB 0.438 30.743 30.300 0.008 0.000 0.973 82 R HN 0.211 nan 8.270 nan 0.000 0.438 83 P HA 0.028 nan 4.420 nan 0.000 0.269 83 P C -2.514 174.767 177.300 -0.031 0.000 1.217 83 P CA -0.836 62.219 63.100 -0.075 0.000 0.783 83 P CB 0.271 31.922 31.700 -0.082 0.000 0.898 84 P HA 0.174 nan 4.420 nan 0.000 0.285 84 P C -1.055 176.247 177.300 0.003 0.000 1.259 84 P CA -0.093 63.017 63.100 0.016 0.000 0.794 84 P CB 0.605 32.359 31.700 0.090 0.000 0.940 85 T N -1.547 112.984 114.554 -0.039 0.000 3.031 85 T HA 0.317 4.655 4.350 -0.019 0.000 0.305 85 T C -0.185 174.488 174.700 -0.045 0.000 0.985 85 T CA -0.624 61.443 62.100 -0.056 0.000 1.008 85 T CB 0.024 68.756 68.868 -0.227 0.000 1.005 85 T HN 0.195 nan 8.240 nan 0.000 0.444 86 T N 4.670 119.196 114.554 -0.046 0.000 2.888 86 T HA 0.402 4.740 4.350 -0.019 0.000 0.301 86 T C 0.092 174.837 174.700 0.075 0.000 1.001 86 T CA -0.352 61.743 62.100 -0.007 0.000 1.147 86 T CB 0.044 68.815 68.868 -0.162 0.000 0.931 86 T HN 0.541 nan 8.240 nan 0.000 0.541 87 L N 2.408 123.671 121.223 0.066 0.000 2.333 87 L HA 0.627 4.955 4.340 -0.019 0.000 0.280 87 L C 0.296 177.228 176.870 0.103 0.000 1.004 87 L CA -1.201 53.671 54.840 0.053 0.000 0.820 87 L CB 1.505 43.503 42.059 -0.102 0.000 1.247 87 L HN 0.696 nan 8.230 nan 0.000 0.416 88 A N 3.704 126.580 122.820 0.094 0.000 2.269 88 A HA 0.564 4.873 4.320 -0.019 0.000 0.302 88 A C -0.318 177.315 177.584 0.083 0.000 1.266 88 A CA -0.337 51.701 52.037 0.001 0.000 0.894 88 A CB 0.209 18.933 19.000 -0.459 0.000 1.147 88 A HN 0.760 nan 8.150 nan 0.000 0.537 89 E N 1.330 121.691 120.200 0.268 0.000 2.238 89 E HA 0.671 5.009 4.350 -0.019 0.000 0.267 89 E C -1.410 175.406 176.600 0.360 0.000 0.887 89 E CA -0.426 56.027 56.400 0.088 0.000 0.769 89 E CB 2.121 31.805 29.700 -0.027 0.000 1.187 89 E HN 0.641 nan 8.360 nan 0.000 0.416 90 F N -1.580 118.475 119.950 0.175 0.000 2.665 90 F HA 0.638 5.153 4.527 -0.020 0.000 0.308 90 F C -0.911 174.982 175.800 0.155 0.000 1.112 90 F CA -0.933 57.191 58.000 0.206 0.000 0.972 90 F CB 1.544 40.717 39.000 0.288 0.000 1.295 90 F HN 0.115 nan 8.300 nan 0.000 0.440 91 S N 2.847 118.752 115.700 0.342 0.000 2.594 91 S HA 0.771 5.229 4.470 -0.019 0.000 0.296 91 S C -1.011 173.794 174.600 0.342 0.000 1.124 91 S CA -0.696 57.670 58.200 0.277 0.000 1.011 91 S CB 1.431 64.745 63.200 0.190 0.000 1.016 91 S HN 0.632 nan 8.310 nan 0.000 0.485 92 L N 2.737 124.141 121.223 0.302 0.000 2.334 92 L HA 0.578 4.907 4.340 -0.019 0.000 0.273 92 L C 0.072 177.046 176.870 0.173 0.000 1.013 92 L CA -1.008 53.988 54.840 0.261 0.000 0.816 92 L CB 0.755 42.991 42.059 0.295 0.000 1.278 92 L HN 0.697 nan 8.230 nan 0.000 0.431 93 N N 1.943 120.722 118.700 0.132 0.000 2.714 93 N HA -0.161 4.568 4.740 -0.019 0.000 0.253 93 N C -0.754 174.785 175.510 0.048 0.000 1.024 93 N CA 0.477 53.573 53.050 0.076 0.000 0.726 93 N CB -0.637 37.881 38.487 0.052 0.000 0.908 93 N HN 0.611 nan 8.380 nan 0.000 0.542 94 Q N 0.335 120.211 119.800 0.127 0.000 2.465 94 Q HA 0.197 4.525 4.340 -0.019 0.000 0.237 94 Q C 0.118 176.235 176.000 0.195 0.000 1.051 94 Q CA -0.497 55.367 55.803 0.102 0.000 0.874 94 Q CB 0.037 28.949 28.738 0.290 0.000 1.207 94 Q HN 0.369 nan 8.270 nan 0.000 0.508 95 Y N 0.881 121.255 120.300 0.123 0.000 3.305 95 Y HA -0.326 4.210 4.550 -0.023 0.000 0.212 95 Y C 1.324 177.282 175.900 0.096 0.000 1.248 95 Y CA 0.902 59.062 58.100 0.099 0.000 1.359 95 Y CB -1.840 36.676 38.460 0.095 0.000 1.407 95 Y HN 0.929 nan 8.280 nan 0.000 0.572 96 G N -1.704 107.179 108.800 0.139 0.000 2.195 96 G HA2 -0.261 3.687 3.960 -0.019 0.000 0.246 96 G HA3 -0.261 3.687 3.960 -0.019 0.000 0.246 96 G C 0.162 175.098 174.900 0.060 0.000 0.984 96 G CA 0.246 45.401 45.100 0.093 0.000 0.633 96 G HN 0.255 nan 8.290 nan 0.000 0.525 97 K N 0.420 120.864 120.400 0.074 0.000 2.400 97 K HA 0.649 4.958 4.320 -0.019 0.000 0.246 97 K C -1.190 175.342 176.600 -0.114 0.000 0.995 97 K CA -0.787 55.454 56.287 -0.077 0.000 0.840 97 K CB 1.677 34.058 32.500 -0.198 0.000 1.293 97 K HN 0.085 nan 8.250 nan 0.000 0.445 98 D N 0.368 120.628 120.400 -0.234 0.000 2.228 98 D HA 0.422 5.050 4.640 -0.019 0.000 0.247 98 D C -0.837 175.189 176.300 -0.457 0.000 0.995 98 D CA -0.080 53.849 54.000 -0.118 0.000 0.903 98 D CB 0.815 41.672 40.800 0.096 0.000 1.205 98 D HN 0.223 nan 8.370 nan 0.000 0.459 99 Y N 0.258 120.639 120.300 0.134 0.000 2.373 99 Y HA 0.449 4.992 4.550 -0.011 0.000 0.336 99 Y C 0.002 175.969 175.900 0.111 0.000 0.979 99 Y CA -1.017 57.147 58.100 0.107 0.000 1.080 99 Y CB 1.435 39.959 38.460 0.107 0.000 1.190 99 Y HN 0.213 nan 8.280 nan 0.000 0.446 100 I N 0.279 120.941 120.570 0.155 0.000 2.689 100 I HA 0.952 5.111 4.170 -0.019 0.000 0.299 100 I C -1.514 174.700 176.117 0.162 0.000 1.059 100 I CA -0.794 60.551 61.300 0.075 0.000 1.055 100 I CB 2.652 40.362 38.000 -0.484 0.000 1.243 100 I HN 0.652 nan 8.210 nan 0.000 0.425 101 D N 3.725 124.309 120.400 0.306 0.000 2.639 101 D HA 0.592 5.220 4.640 -0.019 0.000 0.271 101 D C -1.323 175.234 176.300 0.427 0.000 1.254 101 D CA -0.645 53.561 54.000 0.343 0.000 0.810 101 D CB 1.753 42.829 40.800 0.460 0.000 1.351 101 D HN 0.610 nan 8.370 nan 0.000 0.427 102 I N 0.371 121.164 120.570 0.371 0.000 2.493 102 I HA 0.557 4.715 4.170 -0.019 0.000 0.298 102 I C -0.552 175.758 176.117 0.322 0.000 0.998 102 I CA -0.803 60.692 61.300 0.325 0.000 1.137 102 I CB 1.954 40.132 38.000 0.296 0.000 1.310 102 I HN 0.410 nan 8.210 nan 0.000 0.445 103 S N 3.725 119.556 115.700 0.219 0.000 2.538 103 S HA 0.422 4.880 4.470 -0.019 0.000 0.288 103 S C -0.127 174.537 174.600 0.107 0.000 1.108 103 S CA -0.672 57.633 58.200 0.175 0.000 0.971 103 S CB 1.109 64.314 63.200 0.007 0.000 1.041 103 S HN 0.601 nan 8.310 nan 0.000 0.483 104 N N 3.741 122.492 118.700 0.084 0.000 2.214 104 N HA 0.256 4.984 4.740 -0.019 0.000 0.214 104 N C 1.168 176.530 175.510 -0.248 0.000 1.132 104 N CA 0.067 53.086 53.050 -0.053 0.000 0.856 104 N CB 0.104 38.561 38.487 -0.050 0.000 1.020 104 N HN 0.624 nan 8.380 nan 0.000 0.509 105 I N 0.419 120.911 120.570 -0.130 0.000 2.454 105 I HA -0.174 3.985 4.170 -0.019 0.000 0.254 105 I C 1.206 177.224 176.117 -0.167 0.000 1.156 105 I CA 1.135 62.355 61.300 -0.135 0.000 1.433 105 I CB 0.140 38.084 38.000 -0.093 0.000 1.082 105 I HN -0.132 nan 8.210 nan 0.000 0.432 106 K N 1.468 121.765 120.400 -0.172 0.000 2.570 106 K HA 0.338 4.647 4.320 -0.019 0.000 0.210 106 K C 0.464 176.990 176.600 -0.123 0.000 1.048 106 K CA 0.321 56.511 56.287 -0.160 0.000 1.167 106 K CB 0.285 32.661 32.500 -0.206 0.000 0.892 106 K HN 0.356 nan 8.250 nan 0.000 0.480 107 G N 1.538 110.244 108.800 -0.157 0.000 2.725 107 G HA2 -0.272 3.677 3.960 -0.019 0.000 0.220 107 G HA3 -0.272 3.677 3.960 -0.019 0.000 0.220 107 G C -1.158 173.852 174.900 0.183 0.000 1.357 107 G CA -0.698 44.393 45.100 -0.014 0.000 0.866 107 G HN 0.228 nan 8.290 nan 0.000 0.548 108 F N 1.631 121.700 119.950 0.198 0.000 2.561 108 F HA 0.648 5.162 4.527 -0.021 0.000 0.313 108 F C 0.696 176.609 175.800 0.188 0.000 1.126 108 F CA -0.208 57.931 58.000 0.232 0.000 0.918 108 F CB 1.744 40.972 39.000 0.380 0.000 1.199 108 F HN 0.686 nan 8.300 nan 0.000 0.444 109 N N 3.090 121.659 118.700 -0.217 0.000 2.594 109 N HA 0.187 4.916 4.740 -0.019 0.000 0.237 109 N C -1.116 174.254 175.510 -0.234 0.000 1.057 109 N CA 0.372 53.373 53.050 -0.081 0.000 0.883 109 N CB 0.878 39.358 38.487 -0.012 0.000 1.538 109 N HN 0.239 nan 8.380 nan 0.000 0.451 110 V N 2.750 122.338 119.914 -0.543 0.000 2.709 110 V HA 0.514 4.623 4.120 -0.019 0.000 0.308 110 V C -2.541 173.314 176.094 -0.399 0.000 1.062 110 V CA -1.711 60.449 62.300 -0.233 0.000 0.901 110 V CB 2.768 34.564 31.823 -0.044 0.000 1.003 110 V HN 0.091 nan 8.190 nan 0.000 0.425 111 P HA 0.296 nan 4.420 nan 0.000 0.272 111 P C -0.878 176.576 177.300 0.257 0.000 1.223 111 P CA -0.289 62.991 63.100 0.300 0.000 0.784 111 P CB 1.082 33.034 31.700 0.421 0.000 0.923 112 M N 2.007 121.762 119.600 0.258 0.000 2.371 112 M HA 0.371 4.839 4.480 -0.019 0.000 0.287 112 M C -1.688 174.720 176.300 0.179 0.000 1.149 112 M CA -0.663 54.765 55.300 0.214 0.000 0.929 112 M CB 2.348 35.080 32.600 0.221 0.000 1.683 112 M HN 0.226 nan 8.290 nan 0.000 0.470 113 N N 2.569 121.342 118.700 0.123 0.000 2.362 113 N HA 0.623 5.351 4.740 -0.019 0.000 0.298 113 N C -2.143 173.486 175.510 0.199 0.000 1.048 113 N CA -0.420 52.717 53.050 0.144 0.000 0.858 113 N CB 1.390 39.936 38.487 0.098 0.000 1.218 113 N HN 0.527 nan 8.380 nan 0.000 0.488 114 F N 2.931 122.911 119.950 0.050 0.000 2.577 114 F HA 0.565 5.086 4.527 -0.009 0.000 0.344 114 F C -1.258 174.586 175.800 0.073 0.000 1.145 114 F CA -0.856 57.176 58.000 0.054 0.000 0.996 114 F CB 0.554 39.606 39.000 0.087 0.000 1.248 114 F HN 0.350 nan 8.300 nan 0.000 0.447 115 S N 6.979 122.814 115.700 0.225 0.000 2.570 115 S HA 0.641 5.099 4.470 -0.019 0.000 0.286 115 S C -2.827 171.814 174.600 0.069 0.000 1.099 115 S CA -1.329 56.901 58.200 0.051 0.000 0.913 115 S CB 2.818 66.040 63.200 0.036 0.000 1.085 115 S HN 0.414 nan 8.310 nan 0.000 0.480 116 P HA 0.167 nan 4.420 nan 0.000 0.272 116 P C 0.284 177.448 177.300 -0.227 0.000 1.223 116 P CA -0.176 62.763 63.100 -0.269 0.000 0.784 116 P CB 0.458 31.984 31.700 -0.290 0.000 0.923 117 T N -2.781 111.584 114.554 -0.316 0.000 3.054 117 T HA 0.152 4.491 4.350 -0.019 0.000 0.255 117 T C 0.707 175.277 174.700 -0.216 0.000 1.035 117 T CA 0.033 62.005 62.100 -0.214 0.000 0.941 117 T CB -0.630 68.123 68.868 -0.192 0.000 1.026 117 T HN 0.563 nan 8.240 nan 0.000 0.533 118 T N 0.144 114.533 114.554 -0.274 0.000 2.910 118 T HA 0.720 5.059 4.350 -0.019 0.000 0.287 118 T C -0.208 174.377 174.700 -0.192 0.000 1.050 118 T CA -1.328 60.637 62.100 -0.225 0.000 1.011 118 T CB 1.970 70.681 68.868 -0.262 0.000 1.195 118 T HN 0.469 nan 8.240 nan 0.000 0.540 119 R N -0.469 119.943 120.500 -0.146 0.000 2.615 119 R HA 0.642 4.970 4.340 -0.019 0.000 0.270 119 R C 1.076 177.308 176.300 -0.114 0.000 1.081 119 R CA 0.440 56.472 56.100 -0.113 0.000 1.154 119 R CB -0.419 29.829 30.300 -0.087 0.000 1.063 119 R HN 1.457 nan 8.270 nan 0.000 0.519 120 G N -0.842 107.904 108.800 -0.089 0.000 2.192 120 G HA2 -0.199 3.750 3.960 -0.019 0.000 0.193 120 G HA3 -0.199 3.750 3.960 -0.019 0.000 0.193 120 G C -0.075 174.782 174.900 -0.073 0.000 0.999 120 G CA -0.258 44.796 45.100 -0.077 0.000 0.659 120 G HN 1.291 nan 8.290 nan 0.000 0.503 121 c N -1.062 117.491 118.600 -0.078 0.000 3.306 121 c HA 0.889 5.448 4.570 -0.019 0.000 0.335 121 c C 0.084 174.138 174.090 -0.061 0.000 1.382 121 c CA -0.685 55.605 56.329 -0.064 0.000 1.254 121 c CB 1.173 43.642 42.510 -0.069 0.000 1.555 121 c HN 1.077 nan 8.230 nan 0.000 0.463 122 R N 1.569 122.041 120.500 -0.047 0.000 2.607 122 R HA 0.783 5.111 4.340 -0.019 0.000 0.261 122 R C 0.242 176.513 176.300 -0.047 0.000 1.051 122 R CA 0.199 56.276 56.100 -0.039 0.000 1.110 122 R CB 0.625 30.910 30.300 -0.024 0.000 1.158 122 R HN 1.221 nan 8.270 nan 0.000 0.543 123 G N -0.118 108.662 108.800 -0.034 0.000 2.522 123 G HA2 0.473 4.422 3.960 -0.019 0.000 0.304 123 G HA3 0.473 4.422 3.960 -0.019 0.000 0.304 123 G C -0.475 174.425 174.900 -0.001 0.000 1.210 123 G CA -0.600 44.481 45.100 -0.032 0.000 0.960 123 G HN 0.592 nan 8.290 nan 0.000 0.497 124 V N -2.387 117.544 119.914 0.029 0.000 2.914 124 V HA 0.926 5.035 4.120 -0.019 0.000 0.314 124 V C -0.443 175.732 176.094 0.135 0.000 1.084 124 V CA -1.319 61.028 62.300 0.079 0.000 0.963 124 V CB 1.940 33.822 31.823 0.098 0.000 1.025 124 V HN 0.946 nan 8.190 nan 0.000 0.432 125 R N 1.455 122.034 120.500 0.131 0.000 2.604 125 R HA 0.708 5.037 4.340 -0.019 0.000 0.270 125 R C -1.994 174.404 176.300 0.163 0.000 1.052 125 R CA -0.357 55.833 56.100 0.150 0.000 0.902 125 R CB 1.990 32.359 30.300 0.115 0.000 1.233 125 R HN 1.073 nan 8.270 nan 0.000 0.455 126 c N 3.962 122.690 118.600 0.214 0.000 2.654 126 c HA 0.737 5.295 4.570 -0.019 0.000 0.315 126 c C 0.282 174.566 174.090 0.323 0.000 1.054 126 c CA 0.037 56.519 56.329 0.254 0.000 1.419 126 c CB 0.238 42.946 42.510 0.329 0.000 1.889 126 c HN 0.872 nan 8.230 nan 0.000 0.447 127 A N 3.650 126.607 122.820 0.228 0.000 2.545 127 A HA 0.721 5.029 4.320 -0.019 0.000 0.263 127 A C 1.020 178.711 177.584 0.179 0.000 1.202 127 A CA 0.631 52.809 52.037 0.234 0.000 0.959 127 A CB -0.121 18.980 19.000 0.168 0.000 1.124 127 A HN 1.277 nan 8.150 nan 0.000 0.543 128 A N 0.046 122.923 122.820 0.095 0.000 2.346 128 A HA 0.405 4.713 4.320 -0.019 0.000 0.252 128 A C 0.116 177.682 177.584 -0.029 0.000 1.089 128 A CA 0.080 52.121 52.037 0.006 0.000 0.797 128 A CB 0.059 19.014 19.000 -0.076 0.000 1.047 128 A HN 0.162 nan 8.150 nan 0.000 0.494 129 D N 1.003 121.388 120.400 -0.025 0.000 2.688 129 D HA 0.209 4.838 4.640 -0.019 0.000 0.228 129 D C 0.941 177.183 176.300 -0.096 0.000 1.116 129 D CA 0.060 54.060 54.000 0.000 0.000 1.023 129 D CB -0.644 40.184 40.800 0.048 0.000 1.100 129 D HN 0.420 nan 8.370 nan 0.000 0.487 130 I N 0.564 120.905 120.570 -0.383 0.000 2.286 130 I HA -0.252 3.907 4.170 -0.019 0.000 0.248 130 I C 2.125 178.201 176.117 -0.068 0.000 1.115 130 I CA 0.495 61.549 61.300 -0.410 0.000 1.392 130 I CB 0.190 37.535 38.000 -1.091 0.000 1.065 130 I HN 0.185 nan 8.210 nan 0.000 0.418 131 V N 0.849 120.788 119.914 0.041 0.000 2.295 131 V HA -0.215 3.893 4.120 -0.019 0.000 0.246 131 V C 2.587 178.725 176.094 0.073 0.000 1.049 131 V CA 2.169 64.556 62.300 0.145 0.000 1.024 131 V CB -1.438 30.523 31.823 0.230 0.000 0.648 131 V HN 0.564 nan 8.190 nan 0.000 0.447 132 G N -0.941 107.899 108.800 0.068 0.000 2.432 132 G HA2 -0.199 3.749 3.960 -0.019 0.000 0.219 132 G HA3 -0.199 3.749 3.960 -0.019 0.000 0.219 132 G C 1.404 176.320 174.900 0.026 0.000 1.135 132 G CA 0.451 45.578 45.100 0.045 0.000 0.767 132 G HN 0.496 nan 8.290 nan 0.000 0.550 133 Q N -0.603 119.227 119.800 0.050 0.000 2.360 133 Q HA 0.108 4.436 4.340 -0.019 0.000 0.202 133 Q C 0.922 176.877 176.000 -0.075 0.000 0.915 133 Q CA -0.365 55.477 55.803 0.065 0.000 0.943 133 Q CB -0.272 28.575 28.738 0.182 0.000 1.064 133 Q HN 0.385 nan 8.270 nan 0.000 0.511 134 c N 3.728 122.244 118.600 -0.141 0.000 2.538 134 c HA 0.094 4.653 4.570 -0.019 0.000 0.408 134 c C -1.901 171.885 174.090 -0.506 0.000 1.421 134 c CA -1.124 54.934 56.329 -0.453 0.000 1.642 134 c CB -0.139 42.268 42.510 -0.172 0.000 2.553 134 c HN 0.192 nan 8.230 nan 0.000 0.604 135 P HA 0.108 nan 4.420 nan 0.000 0.265 135 P C 0.344 177.531 177.300 -0.188 0.000 1.187 135 P CA 0.679 63.556 63.100 -0.371 0.000 0.766 135 P CB 0.467 31.995 31.700 -0.287 0.000 0.820 136 A N 4.510 127.271 122.820 -0.098 0.000 1.903 136 A HA -0.278 4.031 4.320 -0.019 0.000 0.219 136 A C 1.787 179.347 177.584 -0.040 0.000 1.191 136 A CA 1.808 53.812 52.037 -0.055 0.000 0.638 136 A CB -1.008 17.978 19.000 -0.023 0.000 0.823 136 A HN 0.559 nan 8.150 nan 0.000 0.451 137 K N -0.727 119.679 120.400 0.009 0.000 2.362 137 K HA 0.104 4.413 4.320 -0.019 0.000 0.200 137 K C 1.336 177.864 176.600 -0.120 0.000 1.046 137 K CA 0.769 57.069 56.287 0.022 0.000 0.952 137 K CB -0.175 32.460 32.500 0.225 0.000 0.753 137 K HN 0.502 nan 8.250 nan 0.000 0.466 138 L N 0.500 121.631 121.223 -0.155 0.000 2.554 138 L HA 0.065 4.394 4.340 -0.019 0.000 0.225 138 L C 0.185 176.989 176.870 -0.111 0.000 1.104 138 L CA 0.011 54.738 54.840 -0.189 0.000 0.866 138 L CB 0.067 42.017 42.059 -0.183 0.000 1.047 138 L HN -0.021 nan 8.230 nan 0.000 0.468 139 K N 1.764 122.106 120.400 -0.095 0.000 2.451 139 K HA 0.249 4.557 4.320 -0.019 0.000 0.280 139 K C 0.206 176.775 176.600 -0.052 0.000 1.020 139 K CA -0.258 55.995 56.287 -0.056 0.000 1.008 139 K CB 0.864 33.332 32.500 -0.053 0.000 0.917 139 K HN 0.039 nan 8.250 nan 0.000 0.478 140 A N 5.352 128.158 122.820 -0.024 0.000 2.276 140 A HA 0.282 4.591 4.320 -0.019 0.000 0.300 140 A C -1.777 175.790 177.584 -0.029 0.000 1.235 140 A CA -1.524 50.494 52.037 -0.032 0.000 0.867 140 A CB 0.460 19.453 19.000 -0.011 0.000 1.137 140 A HN 0.525 nan 8.150 nan 0.000 0.527 141 P HA -0.102 nan 4.420 nan 0.000 0.219 141 P C 1.477 178.759 177.300 -0.030 0.000 1.146 141 P CA 1.696 64.776 63.100 -0.034 0.000 0.808 141 P CB 0.306 31.983 31.700 -0.038 0.000 0.779 142 G N -1.549 107.232 108.800 -0.031 0.000 2.848 142 G HA2 0.361 4.309 3.960 -0.019 0.000 0.208 142 G HA3 0.361 4.309 3.960 -0.019 0.000 0.208 142 G C 0.523 175.409 174.900 -0.024 0.000 1.152 142 G CA 0.424 45.506 45.100 -0.030 0.000 0.789 142 G HN 0.579 nan 8.290 nan 0.000 0.531 143 G N -2.092 106.701 108.800 -0.013 0.000 2.697 143 G HA2 0.540 4.489 3.960 -0.019 0.000 0.684 143 G HA3 0.540 4.489 3.960 -0.019 0.000 0.684 143 G C 0.213 175.130 174.900 0.029 0.000 1.274 143 G CA -0.034 45.065 45.100 -0.001 0.000 0.806 143 G HN 2.028 nan 8.290 nan 0.000 0.644 144 G N -1.220 107.618 108.800 0.064 0.000 2.685 144 G HA2 0.285 4.234 3.960 -0.019 0.000 0.387 144 G HA3 0.285 4.234 3.960 -0.019 0.000 0.387 144 G C 0.221 175.211 174.900 0.150 0.000 1.324 144 G CA 0.479 45.663 45.100 0.140 0.000 0.878 144 G HN 2.482 nan 8.290 nan 0.000 0.527 145 c N 1.719 120.469 118.600 0.250 0.000 2.321 145 c HA 0.634 5.193 4.570 -0.019 0.000 0.323 145 c C 0.330 174.608 174.090 0.313 0.000 1.191 145 c CA -1.329 55.149 56.329 0.248 0.000 1.455 145 c CB -0.882 41.807 42.510 0.298 0.000 2.083 145 c HN 0.695 nan 8.230 nan 0.000 0.442 146 N N 3.785 122.579 118.700 0.157 0.000 2.479 146 N HA 0.122 4.850 4.740 -0.019 0.000 0.257 146 N C -0.008 175.606 175.510 0.174 0.000 1.232 146 N CA 0.391 53.498 53.050 0.095 0.000 0.920 146 N CB 0.867 39.325 38.487 -0.049 0.000 1.105 146 N HN 0.784 nan 8.380 nan 0.000 0.444 147 D N -0.447 119.964 120.400 0.019 0.000 2.360 147 D HA 0.081 4.709 4.640 -0.019 0.000 0.242 147 D C 0.536 176.771 176.300 -0.108 0.000 1.184 147 D CA -0.477 53.479 54.000 -0.073 0.000 0.930 147 D CB 0.842 41.532 40.800 -0.182 0.000 1.161 147 D HN 0.411 nan 8.370 nan 0.000 0.447 148 A N 1.139 123.866 122.820 -0.155 0.000 2.014 148 A HA -0.116 4.192 4.320 -0.019 0.000 0.218 148 A C 2.369 179.868 177.584 -0.142 0.000 1.163 148 A CA 1.155 52.966 52.037 -0.377 0.000 0.652 148 A CB -0.979 17.491 19.000 -0.884 0.000 0.808 148 A HN 0.777 nan 8.150 nan 0.000 0.449 149 c N -0.937 117.672 118.600 0.016 0.000 2.436 149 c HA -0.106 4.452 4.570 -0.019 0.000 0.277 149 c C 2.854 176.971 174.090 0.044 0.000 1.241 149 c CA 2.095 58.505 56.329 0.136 0.000 1.721 149 c CB -1.454 41.127 42.510 0.119 0.000 2.043 149 c HN 0.578 nan 8.230 nan 0.000 0.472 150 T N 0.679 115.211 114.554 -0.037 0.000 2.665 150 T HA -0.175 4.164 4.350 -0.019 0.000 0.268 150 T C 1.748 176.366 174.700 -0.136 0.000 1.035 150 T CA 2.179 64.234 62.100 -0.075 0.000 1.151 150 T CB -0.343 68.471 68.868 -0.089 0.000 0.862 150 T HN 0.488 nan 8.240 nan 0.000 0.438 151 V N -0.228 119.534 119.914 -0.254 0.000 2.379 151 V HA 0.001 4.110 4.120 -0.019 0.000 0.245 151 V C 1.797 177.565 176.094 -0.544 0.000 1.044 151 V CA 1.556 63.535 62.300 -0.535 0.000 1.036 151 V CB -0.469 30.799 31.823 -0.926 0.000 0.664 151 V HN 0.419 nan 8.190 nan 0.000 0.453 152 F N -1.529 118.434 119.950 0.021 0.000 2.727 152 F HA 0.324 4.839 4.527 -0.020 0.000 0.302 152 F C 1.070 176.957 175.800 0.145 0.000 1.107 152 F CA -0.471 57.603 58.000 0.124 0.000 1.277 152 F CB 0.120 39.290 39.000 0.283 0.000 1.079 152 F HN -0.025 nan 8.300 nan 0.000 0.594 153 Q N 1.493 121.457 119.800 0.273 0.000 2.463 153 Q HA -0.177 4.151 4.340 -0.019 0.000 0.299 153 Q C 0.173 176.277 176.000 0.175 0.000 1.353 153 Q CA 1.157 57.065 55.803 0.175 0.000 0.828 153 Q CB -2.457 26.342 28.738 0.102 0.000 1.157 153 Q HN 0.519 nan 8.270 nan 0.000 0.436 154 T N -5.048 109.639 114.554 0.221 0.000 2.945 154 T HA 0.505 4.843 4.350 -0.019 0.000 0.286 154 T C 1.100 175.832 174.700 0.054 0.000 1.025 154 T CA -0.012 62.141 62.100 0.089 0.000 1.039 154 T CB 2.118 70.961 68.868 -0.041 0.000 1.068 154 T HN 0.058 nan 8.240 nan 0.000 0.497 155 S N 0.043 115.747 115.700 0.007 0.000 2.383 155 S HA -0.161 4.297 4.470 -0.019 0.000 0.229 155 S C 1.844 176.441 174.600 -0.004 0.000 1.030 155 S CA 1.828 60.033 58.200 0.008 0.000 1.002 155 S CB -0.647 62.549 63.200 -0.005 0.000 0.829 155 S HN 0.871 nan 8.310 nan 0.000 0.467 156 E N -0.145 119.999 120.200 -0.093 0.000 2.072 156 E HA -0.094 4.245 4.350 -0.019 0.000 0.191 156 E C 1.596 178.178 176.600 -0.029 0.000 0.985 156 E CA 1.556 57.877 56.400 -0.131 0.000 0.801 156 E CB -0.385 29.133 29.700 -0.303 0.000 0.750 156 E HN 0.686 nan 8.360 nan 0.000 0.452 157 Y N -0.909 119.449 120.300 0.096 0.000 2.337 157 Y HA -0.038 4.500 4.550 -0.020 0.000 0.293 157 Y C 2.381 178.351 175.900 0.117 0.000 1.123 157 Y CA 0.563 58.739 58.100 0.128 0.000 1.201 157 Y CB -0.491 38.070 38.460 0.169 0.000 1.011 157 Y HN 0.189 nan 8.280 nan 0.000 0.545 158 c N -2.237 116.503 118.600 0.233 0.000 2.594 158 c HA 0.152 4.710 4.570 -0.019 0.000 0.265 158 c C 1.270 175.428 174.090 0.113 0.000 1.351 158 c CA -0.352 56.068 56.329 0.151 0.000 1.744 158 c CB -1.519 41.059 42.510 0.112 0.000 1.890 158 c HN 0.696 nan 8.230 nan 0.000 0.551 159 c N 1.556 120.228 118.600 0.120 0.000 4.365 159 c HA -0.188 4.370 4.570 -0.019 0.000 0.299 159 c C 1.803 175.930 174.090 0.062 0.000 1.409 159 c CA 0.952 57.343 56.329 0.103 0.000 2.007 159 c CB -3.295 39.295 42.510 0.133 0.000 1.264 159 c HN 0.753 nan 8.230 nan 0.000 0.777 160 T N 0.805 115.389 114.554 0.050 0.000 2.699 160 T HA -0.236 4.103 4.350 -0.019 0.000 0.268 160 T C 1.694 176.409 174.700 0.026 0.000 1.036 160 T CA 2.468 64.588 62.100 0.034 0.000 1.147 160 T CB -0.224 68.662 68.868 0.031 0.000 0.862 160 T HN 0.960 nan 8.240 nan 0.000 0.446 161 T N -1.373 113.197 114.554 0.026 0.000 3.129 161 T HA 0.397 4.736 4.350 -0.019 0.000 0.251 161 T C 1.779 176.493 174.700 0.024 0.000 1.117 161 T CA 0.769 62.881 62.100 0.020 0.000 1.034 161 T CB -0.161 68.717 68.868 0.016 0.000 0.968 161 T HN 0.570 nan 8.240 nan 0.000 0.526 162 G N 1.608 110.427 108.800 0.032 0.000 2.162 162 G HA2 -0.258 3.691 3.960 -0.019 0.000 0.260 162 G HA3 -0.258 3.691 3.960 -0.019 0.000 0.260 162 G C -0.044 174.883 174.900 0.046 0.000 0.976 162 G CA 0.203 45.324 45.100 0.036 0.000 0.655 162 G HN 0.637 nan 8.290 nan 0.000 0.533 163 K N 0.739 121.166 120.400 0.046 0.000 2.347 163 K HA 0.566 4.875 4.320 -0.019 0.000 0.262 163 K C 0.243 176.880 176.600 0.062 0.000 1.052 163 K CA -0.029 56.287 56.287 0.049 0.000 0.946 163 K CB 0.882 33.399 32.500 0.029 0.000 1.220 163 K HN 0.648 nan 8.250 nan 0.000 0.450 164 c N -1.042 117.620 118.600 0.104 0.000 3.241 164 c HA 0.886 5.444 4.570 -0.019 0.000 0.312 164 c C 0.397 174.575 174.090 0.147 0.000 1.350 164 c CA -0.855 55.539 56.329 0.108 0.000 1.415 164 c CB 0.927 43.529 42.510 0.153 0.000 1.770 164 c HN 0.787 nan 8.230 nan 0.000 0.466 165 G N 0.291 109.110 108.800 0.033 0.000 2.667 165 G HA2 0.865 4.814 3.960 -0.019 0.000 0.310 165 G HA3 0.865 4.814 3.960 -0.019 0.000 0.310 165 G C -2.965 171.663 174.900 -0.453 0.000 1.259 165 G CA -1.393 43.676 45.100 -0.052 0.000 1.019 165 G HN 0.795 nan 8.290 nan 0.000 0.496 166 P HA 0.249 nan 4.420 nan 0.000 0.270 166 P C -0.064 177.061 177.300 -0.292 0.000 1.223 166 P CA 0.130 62.786 63.100 -0.740 0.000 0.785 166 P CB 1.068 32.572 31.700 -0.327 0.000 0.923 167 T N -3.023 111.440 114.554 -0.153 0.000 2.865 167 T HA 0.300 4.639 4.350 -0.019 0.000 0.294 167 T C 0.985 175.694 174.700 0.015 0.000 1.119 167 T CA -0.642 61.463 62.100 0.008 0.000 1.007 167 T CB 1.267 70.280 68.868 0.242 0.000 1.225 167 T HN 0.158 nan 8.240 nan 0.000 0.515 168 E N 0.094 120.257 120.200 -0.061 0.000 2.085 168 E HA -0.094 4.245 4.350 -0.019 0.000 0.194 168 E C 1.618 178.198 176.600 -0.033 0.000 0.994 168 E CA 1.643 57.967 56.400 -0.126 0.000 0.801 168 E CB -0.475 29.045 29.700 -0.300 0.000 0.743 168 E HN 0.748 nan 8.360 nan 0.000 0.453 169 Y N 1.051 121.431 120.300 0.133 0.000 2.163 169 Y HA -0.167 4.372 4.550 -0.020 0.000 0.288 169 Y C 2.797 178.912 175.900 0.358 0.000 1.136 169 Y CA 1.300 59.514 58.100 0.190 0.000 1.147 169 Y CB -1.017 37.491 38.460 0.081 0.000 0.987 169 Y HN 0.082 nan 8.280 nan 0.000 0.509 170 S N 0.356 116.312 115.700 0.426 0.000 2.382 170 S HA -0.201 4.257 4.470 -0.019 0.000 0.228 170 S C 1.990 176.799 174.600 0.348 0.000 1.027 170 S CA 1.114 59.559 58.200 0.409 0.000 0.991 170 S CB -0.461 62.880 63.200 0.236 0.000 0.823 170 S HN 0.422 nan 8.310 nan 0.000 0.469 171 R N -0.286 120.346 120.500 0.221 0.000 2.148 171 R HA 0.052 4.381 4.340 -0.019 0.000 0.227 171 R C 2.089 178.473 176.300 0.141 0.000 1.103 171 R CA 1.294 57.483 56.100 0.149 0.000 0.983 171 R CB -0.501 29.847 30.300 0.081 0.000 0.874 171 R HN 0.606 nan 8.270 nan 0.000 0.451 172 F N 0.772 120.762 119.950 0.067 0.000 2.075 172 F HA -0.185 4.331 4.527 -0.017 0.000 0.297 172 F C 1.590 177.344 175.800 -0.076 0.000 1.113 172 F CA 1.384 59.354 58.000 -0.050 0.000 1.218 172 F CB -0.468 38.451 39.000 -0.136 0.000 0.984 172 F HN -0.175 nan 8.300 nan 0.000 0.472 173 F N 0.816 120.611 119.950 -0.259 0.000 2.171 173 F HA -0.138 4.377 4.527 -0.020 0.000 0.300 173 F C 2.419 178.083 175.800 -0.226 0.000 1.090 173 F CA 1.818 59.619 58.000 -0.333 0.000 1.293 173 F CB -0.801 38.208 39.000 0.015 0.000 1.013 173 F HN -0.049 nan 8.300 nan 0.000 0.486 174 K N 0.647 121.103 120.400 0.094 0.000 2.103 174 K HA -0.119 4.189 4.320 -0.019 0.000 0.204 174 K C 2.168 178.751 176.600 -0.028 0.000 1.052 174 K CA 1.031 57.354 56.287 0.060 0.000 0.945 174 K CB -0.221 32.346 32.500 0.111 0.000 0.722 174 K HN 0.084 nan 8.250 nan 0.000 0.443 175 R N -0.205 120.245 120.500 -0.085 0.000 2.066 175 R HA -0.037 4.292 4.340 -0.019 0.000 0.232 175 R C 1.836 178.048 176.300 -0.148 0.000 1.131 175 R CA 1.206 57.249 56.100 -0.095 0.000 0.955 175 R CB -0.185 30.066 30.300 -0.082 0.000 0.851 175 R HN 0.154 nan 8.270 nan 0.000 0.432 176 L N -0.095 120.951 121.223 -0.296 0.000 2.109 176 L HA -0.062 4.267 4.340 -0.019 0.000 0.207 176 L C 0.539 177.316 176.870 -0.155 0.000 1.086 176 L CA 0.961 55.628 54.840 -0.288 0.000 0.760 176 L CB -0.157 41.576 42.059 -0.544 0.000 0.910 176 L HN 0.334 nan 8.230 nan 0.000 0.437 177 c N -0.035 118.501 118.600 -0.106 0.000 2.978 177 c HA 0.264 4.822 4.570 -0.019 0.000 0.274 177 c C -1.101 172.998 174.090 0.015 0.000 1.087 177 c CA -0.781 55.544 56.329 -0.006 0.000 1.453 177 c CB 0.935 43.483 42.510 0.064 0.000 1.838 177 c HN 0.129 nan 8.230 nan 0.000 0.470 178 P HA -0.080 nan 4.420 nan 0.000 0.220 178 P C 0.598 177.892 177.300 -0.009 0.000 1.148 178 P CA 1.538 64.637 63.100 -0.002 0.000 0.803 178 P CB 0.194 31.891 31.700 -0.006 0.000 0.782 179 D N -1.151 119.255 120.400 0.011 0.000 2.395 179 D HA 0.297 4.925 4.640 -0.019 0.000 0.226 179 D C 0.368 176.684 176.300 0.027 0.000 1.146 179 D CA 0.140 54.143 54.000 0.004 0.000 0.830 179 D CB 0.031 40.847 40.800 0.027 0.000 0.958 179 D HN 0.074 nan 8.370 nan 0.000 0.501 180 A N -0.059 122.784 122.820 0.039 0.000 2.401 180 A HA 0.575 4.884 4.320 -0.019 0.000 0.310 180 A C -0.637 176.980 177.584 0.055 0.000 1.075 180 A CA -0.667 51.434 52.037 0.107 0.000 0.746 180 A CB 0.997 20.110 19.000 0.190 0.000 1.277 180 A HN -0.036 nan 8.150 nan 0.000 0.425 181 F N 1.580 121.556 119.950 0.044 0.000 2.578 181 F HA 0.162 4.676 4.527 -0.021 0.000 0.376 181 F C 1.816 177.630 175.800 0.023 0.000 1.085 181 F CA 1.440 59.443 58.000 0.004 0.000 1.260 181 F CB 1.052 40.028 39.000 -0.040 0.000 1.095 181 F HN 0.639 nan 8.300 nan 0.000 0.573 182 S N 2.488 118.318 115.700 0.216 0.000 2.505 182 S HA 0.200 4.658 4.470 -0.019 0.000 0.216 182 S C -0.435 174.361 174.600 0.327 0.000 1.018 182 S CA 0.015 58.361 58.200 0.245 0.000 0.911 182 S CB -0.168 63.227 63.200 0.325 0.000 0.818 182 S HN 0.638 nan 8.310 nan 0.000 0.497 183 Y N -2.915 117.470 120.300 0.143 0.000 2.689 183 Y HA 0.678 5.217 4.550 -0.018 0.000 0.333 183 Y C 0.525 176.515 175.900 0.150 0.000 1.208 183 Y CA -1.503 56.672 58.100 0.125 0.000 1.055 183 Y CB 0.591 39.140 38.460 0.147 0.000 1.304 183 Y HN -0.263 nan 8.280 nan 0.000 0.455 184 V N 1.212 121.156 119.914 0.051 0.000 2.332 184 V HA -0.229 3.880 4.120 -0.019 0.000 0.248 184 V C 1.553 177.538 176.094 -0.181 0.000 1.055 184 V CA 2.302 64.568 62.300 -0.058 0.000 1.038 184 V CB -0.537 31.298 31.823 0.021 0.000 0.651 184 V HN 0.764 nan 8.190 nan 0.000 0.450 185 L N -0.055 120.939 121.223 -0.382 0.000 2.728 185 L HA 0.247 4.575 4.340 -0.019 0.000 0.235 185 L C 0.435 176.919 176.870 -0.642 0.000 1.197 185 L CA -0.329 54.321 54.840 -0.317 0.000 0.992 185 L CB -0.191 41.873 42.059 0.009 0.000 1.263 185 L HN 0.250 nan 8.230 nan 0.000 0.484 186 D N 2.061 121.856 120.400 -1.008 0.000 2.449 186 D HA -0.076 4.553 4.640 -0.019 0.000 0.236 186 D C 0.377 176.544 176.300 -0.222 0.000 1.149 186 D CA 0.206 53.831 54.000 -0.624 0.000 0.878 186 D CB 0.829 41.406 40.800 -0.371 0.000 1.198 186 D HN -0.028 nan 8.370 nan 0.000 0.446 187 K N 3.410 123.732 120.400 -0.130 0.000 2.453 187 K HA 0.068 4.376 4.320 -0.019 0.000 0.280 187 K C -2.242 174.212 176.600 -0.243 0.000 1.045 187 K CA -0.950 55.273 56.287 -0.106 0.000 1.059 187 K CB 0.268 32.733 32.500 -0.058 0.000 0.901 187 K HN 0.193 nan 8.250 nan 0.000 0.475 188 P HA -0.012 nan 4.420 nan 0.000 0.268 188 P C -0.466 176.629 177.300 -0.342 0.000 1.205 188 P CA -0.039 62.886 63.100 -0.291 0.000 0.771 188 P CB 0.783 32.534 31.700 0.085 0.000 0.858 189 T N -2.426 111.794 114.554 -0.557 0.000 3.266 189 T HA 0.165 4.504 4.350 -0.019 0.000 0.278 189 T C 0.239 174.932 174.700 -0.012 0.000 1.010 189 T CA -0.390 61.559 62.100 -0.252 0.000 0.909 189 T CB -0.891 67.801 68.868 -0.294 0.000 1.122 189 T HN 0.155 nan 8.240 nan 0.000 0.536 190 T N 2.372 117.000 114.554 0.124 0.000 2.884 190 T HA 0.462 4.801 4.350 -0.019 0.000 0.298 190 T C 0.101 174.899 174.700 0.162 0.000 0.998 190 T CA -0.319 61.921 62.100 0.234 0.000 1.124 190 T CB 1.324 70.381 68.868 0.315 0.000 0.931 190 T HN 0.174 nan 8.240 nan 0.000 0.531 191 V N 3.702 123.695 119.914 0.132 0.000 2.435 191 V HA 0.329 4.438 4.120 -0.019 0.000 0.290 191 V C 0.541 176.666 176.094 0.052 0.000 1.030 191 V CA -0.778 61.561 62.300 0.065 0.000 0.881 191 V CB 1.831 33.654 31.823 0.000 0.000 0.983 191 V HN 0.961 nan 8.190 nan 0.000 0.445 192 T N 4.175 118.734 114.554 0.007 0.000 2.743 192 T HA 0.379 4.717 4.350 -0.019 0.000 0.293 192 T C -0.169 174.433 174.700 -0.164 0.000 0.945 192 T CA -0.145 61.849 62.100 -0.176 0.000 1.030 192 T CB 0.400 69.213 68.868 -0.091 0.000 0.912 192 T HN 0.734 nan 8.240 nan 0.000 0.483 193 c N 4.939 123.411 118.600 -0.214 0.000 2.595 193 c HA 0.598 5.156 4.570 -0.019 0.000 0.338 193 c C -2.202 171.803 174.090 -0.142 0.000 1.219 193 c CA -1.878 54.375 56.329 -0.126 0.000 1.811 193 c CB 1.400 43.889 42.510 -0.036 0.000 2.313 193 c HN 0.594 nan 8.230 nan 0.000 0.499 194 P HA 0.147 nan 4.420 nan 0.000 0.267 194 P C 0.038 177.294 177.300 -0.074 0.000 1.200 194 P CA 0.612 63.659 63.100 -0.089 0.000 0.772 194 P CB 0.272 31.919 31.700 -0.089 0.000 0.855 195 G N 1.244 110.016 108.800 -0.047 0.000 2.414 195 G HA2 0.195 4.144 3.960 -0.019 0.000 0.236 195 G HA3 0.195 4.144 3.960 -0.019 0.000 0.236 195 G C 0.162 175.051 174.900 -0.019 0.000 1.293 195 G CA 0.007 45.099 45.100 -0.013 0.000 0.869 195 G HN 0.559 nan 8.290 nan 0.000 0.556 196 S N -0.281 115.425 115.700 0.010 0.000 3.586 196 S HA -0.196 4.263 4.470 -0.019 0.000 0.309 196 S C 1.061 175.604 174.600 -0.095 0.000 1.195 196 S CA 0.732 58.925 58.200 -0.012 0.000 0.895 196 S CB -1.717 61.473 63.200 -0.016 0.000 0.983 196 S HN 0.937 nan 8.310 nan 0.000 0.563 197 S N 2.091 117.702 115.700 -0.149 0.000 2.589 197 S HA 0.371 4.829 4.470 -0.019 0.000 0.265 197 S C 0.661 174.895 174.600 -0.610 0.000 1.342 197 S CA -0.444 57.514 58.200 -0.404 0.000 1.005 197 S CB 0.364 63.235 63.200 -0.550 0.000 0.909 197 S HN 0.500 nan 8.310 nan 0.000 0.555 198 N N -0.313 117.914 118.700 -0.788 0.000 2.402 198 N HA 0.603 5.331 4.740 -0.019 0.000 0.294 198 N C -1.450 173.376 175.510 -1.139 0.000 1.203 198 N CA -0.338 52.240 53.050 -0.786 0.000 0.838 198 N CB 1.081 39.325 38.487 -0.404 0.000 1.306 198 N HN 0.520 nan 8.380 nan 0.000 0.510 199 Y N -0.686 119.279 120.300 -0.558 0.000 2.644 199 Y HA 0.493 5.031 4.550 -0.020 0.000 0.338 199 Y C -0.084 175.664 175.900 -0.253 0.000 1.119 199 Y CA -1.018 56.819 58.100 -0.439 0.000 1.060 199 Y CB 1.928 40.029 38.460 -0.598 0.000 1.294 199 Y HN 0.283 nan 8.280 nan 0.000 0.472 200 R N 0.887 121.450 120.500 0.105 0.000 2.575 200 R HA 0.794 5.123 4.340 -0.019 0.000 0.293 200 R C -2.400 173.981 176.300 0.135 0.000 0.983 200 R CA -0.638 55.502 56.100 0.067 0.000 0.887 200 R CB 1.655 31.959 30.300 0.006 0.000 1.184 200 R HN 0.555 nan 8.270 nan 0.000 0.445 201 V N 3.728 123.640 119.914 -0.003 0.000 2.347 201 V HA 0.382 4.490 4.120 -0.019 0.000 0.280 201 V C -0.403 175.486 176.094 -0.341 0.000 1.021 201 V CA -0.457 61.740 62.300 -0.171 0.000 0.847 201 V CB 1.738 33.350 31.823 -0.352 0.000 0.990 201 V HN 0.816 nan 8.190 nan 0.000 0.444 202 T N 5.934 120.329 114.554 -0.265 0.000 2.791 202 T HA 0.584 4.923 4.350 -0.019 0.000 0.288 202 T C -0.460 174.100 174.700 -0.233 0.000 0.999 202 T CA -0.188 61.773 62.100 -0.231 0.000 0.952 202 T CB 0.437 69.269 68.868 -0.059 0.000 0.938 202 T HN 0.248 nan 8.240 nan 0.000 0.444 203 F N 1.048 121.018 119.950 0.032 0.000 2.412 203 F HA 0.318 4.835 4.527 -0.017 0.000 0.348 203 F C 1.310 177.110 175.800 0.000 0.000 1.102 203 F CA -1.296 56.716 58.000 0.020 0.000 1.196 203 F CB -0.019 38.980 39.000 -0.002 0.000 1.144 203 F HN 0.669 nan 8.300 nan 0.000 0.541 204 c N 3.334 122.067 118.600 0.222 0.000 3.896 204 c HA -0.138 4.421 4.570 -0.019 0.000 0.300 204 c C -0.739 173.409 174.090 0.097 0.000 1.322 204 c CA -0.559 55.851 56.329 0.135 0.000 2.130 204 c CB -2.302 40.235 42.510 0.045 0.000 1.363 204 c HN 0.706 nan 8.230 nan 0.000 0.642 205 P HA -0.084 nan 4.420 nan 0.000 0.220 205 P C 0.863 178.202 177.300 0.064 0.000 1.148 205 P CA 2.458 65.601 63.100 0.072 0.000 0.803 205 P CB 0.013 31.759 31.700 0.077 0.000 0.782 206 T N 0.000 114.602 114.554 0.079 0.000 3.816 206 T HA 0.000 4.338 4.350 -0.019 0.000 0.228 206 T CA 0.000 62.140 62.100 0.067 0.000 1.349 206 T CB 0.000 68.911 68.868 0.071 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658