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 2oqn_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 VTFcPTA 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 0.000 177.669 177.584 0.141 0.000 1.274 1 A CA 0.000 52.102 52.037 0.109 0.000 0.836 1 A CB 0.000 19.135 19.000 0.225 0.000 0.831 2 T N -0.700 113.859 114.554 0.007 0.000 2.837 2 T HA 0.752 5.089 4.350 -0.021 0.000 0.285 2 T C -0.801 173.867 174.700 -0.054 0.000 0.984 2 T CA -0.279 61.829 62.100 0.014 0.000 1.049 2 T CB 0.391 69.224 68.868 -0.057 0.000 0.947 2 T HN 0.527 nan 8.240 nan 0.000 0.472 3 F N 1.332 121.204 119.950 -0.130 0.000 2.445 3 F HA 0.395 4.912 4.527 -0.016 0.000 0.348 3 F C 0.493 176.182 175.800 -0.184 0.000 1.125 3 F CA -1.120 56.798 58.000 -0.138 0.000 0.983 3 F CB 1.797 40.649 39.000 -0.246 0.000 1.198 3 F HN 0.729 nan 8.300 nan 0.000 0.436 4 E N 4.712 124.904 120.200 -0.014 0.000 2.194 4 E HA 0.419 4.757 4.350 -0.021 0.000 0.284 4 E C -0.890 175.688 176.600 -0.037 0.000 1.035 4 E CA -0.267 56.109 56.400 -0.040 0.000 0.836 4 E CB 0.683 30.359 29.700 -0.039 0.000 1.070 4 E HN 0.549 nan 8.360 nan 0.000 0.401 5 I N 5.221 125.767 120.570 -0.040 0.000 2.330 5 I HA 0.228 4.385 4.170 -0.021 0.000 0.289 5 I C -0.786 175.343 176.117 0.021 0.000 1.001 5 I CA -0.876 60.396 61.300 -0.047 0.000 1.193 5 I CB 1.540 39.562 38.000 0.037 0.000 1.345 5 I HN 0.257 nan 8.210 nan 0.000 0.461 6 V N 5.258 125.127 119.914 -0.076 0.000 2.448 6 V HA 0.300 4.408 4.120 -0.021 0.000 0.295 6 V C -0.099 176.020 176.094 0.041 0.000 1.025 6 V CA -0.767 61.530 62.300 -0.006 0.000 0.859 6 V CB 1.806 33.613 31.823 -0.027 0.000 0.988 6 V HN 0.651 nan 8.190 nan 0.000 0.431 7 N N 3.691 122.464 118.700 0.122 0.000 2.469 7 N HA 0.214 4.941 4.740 -0.021 0.000 0.239 7 N C 0.684 176.213 175.510 0.033 0.000 1.053 7 N CA -0.130 53.015 53.050 0.157 0.000 0.937 7 N CB 0.496 39.039 38.487 0.092 0.000 1.163 7 N HN 0.615 nan 8.380 nan 0.000 0.509 8 R N 2.268 122.786 120.500 0.030 0.000 2.317 8 R HA 0.237 4.565 4.340 -0.021 0.000 0.208 8 R C -0.180 176.073 176.300 -0.079 0.000 0.914 8 R CA -0.206 55.884 56.100 -0.016 0.000 1.060 8 R CB -0.171 30.132 30.300 0.005 0.000 1.015 8 R HN 0.508 nan 8.270 nan 0.000 0.498 9 c N 0.697 119.191 118.600 -0.177 0.000 2.689 9 c HA 0.039 4.596 4.570 -0.021 0.000 0.409 9 c C 2.151 176.023 174.090 -0.364 0.000 1.293 9 c CA -0.258 55.809 56.329 -0.436 0.000 2.136 9 c CB 1.382 43.243 42.510 -1.082 0.000 2.719 9 c HN 0.561 nan 8.230 nan 0.000 0.644 10 S N 0.218 115.750 115.700 -0.280 0.000 2.515 10 S HA -0.050 4.408 4.470 -0.021 0.000 0.231 10 S C 0.095 174.684 174.600 -0.017 0.000 0.987 10 S CA 0.556 58.709 58.200 -0.078 0.000 0.936 10 S CB -0.505 62.722 63.200 0.046 0.000 0.766 10 S HN 0.830 nan 8.310 nan 0.000 0.528 11 Y N -0.344 119.960 120.300 0.007 0.000 2.587 11 Y HA 0.755 5.293 4.550 -0.020 0.000 0.337 11 Y C 0.040 175.903 175.900 -0.063 0.000 1.065 11 Y CA -1.557 56.536 58.100 -0.011 0.000 1.126 11 Y CB 0.029 38.499 38.460 0.017 0.000 1.279 11 Y HN -0.234 nan 8.280 nan 0.000 0.489 12 T N 2.904 117.505 114.554 0.078 0.000 2.916 12 T HA 0.434 4.772 4.350 -0.021 0.000 0.303 12 T C -0.133 174.492 174.700 -0.125 0.000 1.025 12 T CA -0.345 61.639 62.100 -0.194 0.000 1.142 12 T CB 0.340 68.956 68.868 -0.420 0.000 0.947 12 T HN 0.788 nan 8.240 nan 0.000 0.544 13 V N 0.556 120.292 119.914 -0.297 0.000 2.864 13 V HA 0.655 4.762 4.120 -0.021 0.000 0.314 13 V C -1.110 174.792 176.094 -0.320 0.000 1.073 13 V CA -1.332 60.877 62.300 -0.152 0.000 0.956 13 V CB 2.075 33.750 31.823 -0.247 0.000 1.023 13 V HN 0.907 nan 8.190 nan 0.000 0.435 14 W N 2.653 123.885 121.300 -0.113 0.000 2.282 14 W HA 0.719 5.366 4.660 -0.021 0.000 0.322 14 W C 0.407 176.821 176.519 -0.176 0.000 1.011 14 W CA -0.369 56.914 57.345 -0.103 0.000 1.392 14 W CB 1.755 31.223 29.460 0.014 0.000 1.215 14 W HN 1.012 nan 8.180 nan 0.000 0.394 15 A N 2.949 125.763 122.820 -0.010 0.000 2.425 15 A HA 0.684 4.992 4.320 -0.021 0.000 0.242 15 A C -0.158 177.390 177.584 -0.059 0.000 1.077 15 A CA -0.006 52.066 52.037 0.059 0.000 0.781 15 A CB 0.553 19.811 19.000 0.429 0.000 1.020 15 A HN 0.661 nan 8.150 nan 0.000 0.494 16 A N 0.236 122.856 122.820 -0.334 0.000 2.449 16 A HA 0.823 5.130 4.320 -0.021 0.000 0.302 16 A C -0.418 176.808 177.584 -0.598 0.000 1.048 16 A CA 0.083 51.685 52.037 -0.725 0.000 0.708 16 A CB 1.496 19.390 19.000 -1.843 0.000 1.274 16 A HN 2.470 nan 8.150 nan 0.000 0.410 17 A N 0.895 123.541 122.820 -0.291 0.000 2.442 17 A HA 0.833 5.141 4.320 -0.021 0.000 0.284 17 A C -0.528 177.120 177.584 0.107 0.000 1.058 17 A CA 0.182 52.202 52.037 -0.030 0.000 0.738 17 A CB 1.164 20.127 19.000 -0.062 0.000 1.242 17 A HN 2.032 nan 8.150 nan 0.000 0.421 18 S N 1.112 117.000 115.700 0.314 0.000 2.596 18 S HA 0.593 5.050 4.470 -0.021 0.000 0.270 18 S C -0.069 174.659 174.600 0.213 0.000 1.155 18 S CA -0.072 58.278 58.200 0.249 0.000 0.827 18 S CB 1.339 64.738 63.200 0.331 0.000 1.130 18 S HN 0.946 nan 8.310 nan 0.000 0.467 19 K N 1.166 121.562 120.400 -0.006 0.000 2.414 19 K HA 0.543 4.851 4.320 -0.021 0.000 0.204 19 K C 1.125 177.496 176.600 -0.381 0.000 1.026 19 K CA 0.259 56.520 56.287 -0.044 0.000 1.108 19 K CB 0.408 32.894 32.500 -0.024 0.000 0.855 19 K HN 1.129 nan 8.250 nan 0.000 0.517 20 G N 2.480 110.698 108.800 -0.970 0.000 2.399 20 G HA2 -0.302 3.646 3.960 -0.021 0.000 0.216 20 G HA3 -0.302 3.646 3.960 -0.021 0.000 0.216 20 G C 0.486 175.054 174.900 -0.554 0.000 1.096 20 G CA 0.339 44.625 45.100 -1.356 0.000 0.650 20 G HN 0.550 nan 8.290 nan 0.000 0.512 21 D N 0.718 120.930 120.400 -0.314 0.000 2.469 21 D HA 0.667 5.294 4.640 -0.021 0.000 0.215 21 D C 0.629 176.858 176.300 -0.118 0.000 1.154 21 D CA 1.027 54.922 54.000 -0.175 0.000 0.832 21 D CB 0.346 41.075 40.800 -0.117 0.000 1.008 21 D HN 1.546 nan 8.370 nan 0.000 0.506 22 A N -0.149 122.598 122.820 -0.123 0.000 2.605 22 A HA 0.693 5.001 4.320 -0.021 0.000 0.294 22 A C -0.911 176.649 177.584 -0.041 0.000 1.062 22 A CA -0.500 51.500 52.037 -0.062 0.000 0.682 22 A CB 0.915 19.891 19.000 -0.040 0.000 1.278 22 A HN 0.331 nan 8.150 nan 0.000 0.410 23 A N 0.627 123.443 122.820 -0.006 0.000 2.425 23 A HA 0.606 4.914 4.320 -0.021 0.000 0.242 23 A C -0.206 177.392 177.584 0.023 0.000 1.077 23 A CA 0.049 52.099 52.037 0.023 0.000 0.781 23 A CB -0.162 18.856 19.000 0.030 0.000 1.020 23 A HN 0.964 nan 8.150 nan 0.000 0.494 24 L N 2.305 123.548 121.223 0.033 0.000 2.282 24 L HA 0.317 4.645 4.340 -0.021 0.000 0.288 24 L C 0.757 177.625 176.870 -0.002 0.000 1.033 24 L CA -0.354 54.494 54.840 0.012 0.000 0.807 24 L CB 0.815 42.879 42.059 0.008 0.000 1.209 24 L HN 1.084 nan 8.230 nan 0.000 0.423 25 D N 2.450 122.849 120.400 -0.001 0.000 3.307 25 D HA -0.319 4.308 4.640 -0.021 0.000 0.197 25 D C 1.058 177.407 176.300 0.082 0.000 1.363 25 D CA 1.429 55.438 54.000 0.016 0.000 1.100 25 D CB 0.060 40.820 40.800 -0.067 0.000 0.616 25 D HN 0.682 nan 8.370 nan 0.000 0.719 26 A N 0.164 123.093 122.820 0.181 0.000 2.172 26 A HA 0.294 4.602 4.320 -0.021 0.000 0.216 26 A C 2.006 179.686 177.584 0.161 0.000 1.154 26 A CA 2.663 54.815 52.037 0.192 0.000 0.701 26 A CB -0.724 18.431 19.000 0.260 0.000 0.789 26 A HN 1.693 nan 8.150 nan 0.000 0.465 27 G N -2.542 106.373 108.800 0.191 0.000 2.347 27 G HA2 0.102 4.049 3.960 -0.021 0.000 0.247 27 G HA3 0.102 4.049 3.960 -0.021 0.000 0.247 27 G C 0.894 175.865 174.900 0.119 0.000 1.037 27 G CA 0.522 45.693 45.100 0.118 0.000 0.622 27 G HN 2.107 nan 8.290 nan 0.000 0.521 28 G N -1.398 107.492 108.800 0.150 0.000 2.579 28 G HA2 0.731 4.679 3.960 -0.021 0.000 0.292 28 G HA3 0.731 4.679 3.960 -0.021 0.000 0.292 28 G C -1.329 173.328 174.900 -0.405 0.000 1.484 28 G CA 0.291 45.362 45.100 -0.050 0.000 0.813 28 G HN 0.721 nan 8.290 nan 0.000 0.515 29 R N -0.108 120.034 120.500 -0.597 0.000 2.634 29 R HA 0.281 4.609 4.340 -0.021 0.000 0.263 29 R C -1.113 174.894 176.300 -0.488 0.000 1.060 29 R CA -0.740 54.897 56.100 -0.772 0.000 0.898 29 R CB 1.958 31.231 30.300 -1.712 0.000 1.253 29 R HN 0.693 nan 8.270 nan 0.000 0.461 30 Q N 3.124 122.670 119.800 -0.424 0.000 2.332 30 Q HA 0.264 4.592 4.340 -0.021 0.000 0.263 30 Q C -1.084 174.596 176.000 -0.534 0.000 0.979 30 Q CA 0.224 55.622 55.803 -0.675 0.000 0.885 30 Q CB 0.708 29.111 28.738 -0.558 0.000 1.218 30 Q HN 0.430 nan 8.270 nan 0.000 0.405 31 L N 4.995 125.899 121.223 -0.532 0.000 2.377 31 L HA 0.391 4.718 4.340 -0.021 0.000 0.270 31 L C -0.441 176.231 176.870 -0.329 0.000 0.991 31 L CA -0.532 54.127 54.840 -0.302 0.000 0.851 31 L CB 1.506 43.503 42.059 -0.104 0.000 1.218 31 L HN 0.770 nan 8.230 nan 0.000 0.420 32 N N 0.775 119.314 118.700 -0.269 0.000 2.326 32 N HA 0.020 4.748 4.740 -0.021 0.000 0.239 32 N C 0.224 175.648 175.510 -0.143 0.000 1.301 32 N CA -0.147 52.775 53.050 -0.214 0.000 0.909 32 N CB 0.610 39.006 38.487 -0.152 0.000 1.156 32 N HN 0.442 nan 8.380 nan 0.000 0.462 33 S N 0.041 115.670 115.700 -0.118 0.000 2.555 33 S HA 0.200 4.657 4.470 -0.021 0.000 0.293 33 S C 1.208 175.769 174.600 -0.064 0.000 1.248 33 S CA 0.728 58.870 58.200 -0.097 0.000 1.096 33 S CB -0.924 62.229 63.200 -0.079 0.000 0.881 33 S HN 0.798 nan 8.310 nan 0.000 0.498 34 G N 3.752 112.523 108.800 -0.049 0.000 2.234 34 G HA2 -0.192 3.755 3.960 -0.021 0.000 0.235 34 G HA3 -0.192 3.755 3.960 -0.021 0.000 0.235 34 G C -0.103 174.787 174.900 -0.016 0.000 0.997 34 G CA 0.113 45.196 45.100 -0.028 0.000 0.623 34 G HN 0.697 nan 8.290 nan 0.000 0.514 35 E N 0.857 121.042 120.200 -0.024 0.000 2.383 35 E HA 0.516 4.853 4.350 -0.021 0.000 0.264 35 E C -0.274 176.346 176.600 0.034 0.000 1.050 35 E CA 0.392 56.786 56.400 -0.009 0.000 0.896 35 E CB 0.902 30.575 29.700 -0.045 0.000 0.982 35 E HN 0.218 nan 8.360 nan 0.000 0.424 36 S N 1.609 117.344 115.700 0.057 0.000 2.500 36 S HA 0.398 4.855 4.470 -0.021 0.000 0.301 36 S C -1.567 173.147 174.600 0.190 0.000 1.092 36 S CA -0.775 57.483 58.200 0.097 0.000 1.030 36 S CB 0.924 64.156 63.200 0.054 0.000 1.031 36 S HN 0.477 nan 8.310 nan 0.000 0.483 37 W N 3.003 124.295 121.300 -0.013 0.000 2.619 37 W HA 0.524 5.173 4.660 -0.018 0.000 0.327 37 W C -1.131 175.391 176.519 0.004 0.000 1.027 37 W CA -0.566 56.774 57.345 -0.009 0.000 1.233 37 W CB 0.923 30.376 29.460 -0.012 0.000 1.370 37 W HN 0.463 nan 8.180 nan 0.000 0.453 38 T N 7.743 122.247 114.554 -0.083 0.000 2.767 38 T HA 0.526 4.864 4.350 -0.021 0.000 0.288 38 T C 0.087 174.520 174.700 -0.446 0.000 0.963 38 T CA -0.323 61.645 62.100 -0.221 0.000 1.019 38 T CB 0.293 69.117 68.868 -0.074 0.000 0.923 38 T HN 0.414 nan 8.240 nan 0.000 0.468 39 I N 0.861 121.135 120.570 -0.493 0.000 2.750 39 I HA 0.713 4.871 4.170 -0.021 0.000 0.308 39 I C -0.765 175.259 176.117 -0.155 0.000 1.016 39 I CA -1.218 59.814 61.300 -0.447 0.000 1.098 39 I CB 1.910 39.484 38.000 -0.710 0.000 1.279 39 I HN 0.306 nan 8.210 nan 0.000 0.454 40 N N 2.784 121.424 118.700 -0.100 0.000 2.392 40 N HA 0.596 5.323 4.740 -0.021 0.000 0.283 40 N C -1.314 174.198 175.510 0.002 0.000 1.003 40 N CA -0.543 52.503 53.050 -0.006 0.000 0.892 40 N CB 2.362 40.849 38.487 0.000 0.000 1.193 40 N HN 0.420 nan 8.380 nan 0.000 0.487 41 V N 1.268 121.227 119.914 0.075 0.000 2.448 41 V HA 0.249 4.356 4.120 -0.021 0.000 0.295 41 V C 0.192 176.356 176.094 0.116 0.000 1.025 41 V CA -0.875 61.465 62.300 0.066 0.000 0.859 41 V CB 1.492 33.320 31.823 0.008 0.000 0.988 41 V HN 0.675 nan 8.190 nan 0.000 0.431 42 E N 6.532 126.785 120.200 0.088 0.000 2.414 42 E HA 0.139 4.476 4.350 -0.021 0.000 0.263 42 E C -2.343 174.323 176.600 0.110 0.000 1.000 42 E CA -1.262 55.187 56.400 0.082 0.000 0.914 42 E CB 0.839 30.574 29.700 0.058 0.000 0.948 42 E HN 0.410 nan 8.360 nan 0.000 0.444 43 P HA 0.011 nan 4.420 nan 0.000 0.266 43 P C 0.327 177.679 177.300 0.087 0.000 1.193 43 P CA 1.188 64.346 63.100 0.097 0.000 0.770 43 P CB 0.557 32.295 31.700 0.064 0.000 0.836 44 G N 1.150 110.009 108.800 0.098 0.000 2.179 44 G HA2 -0.251 3.697 3.960 -0.021 0.000 0.260 44 G HA3 -0.251 3.697 3.960 -0.021 0.000 0.260 44 G C 0.344 175.298 174.900 0.090 0.000 0.977 44 G CA 0.207 45.352 45.100 0.074 0.000 0.641 44 G HN 0.621 nan 8.290 nan 0.000 0.533 45 T N 1.014 115.646 114.554 0.129 0.000 2.792 45 T HA 0.307 4.644 4.350 -0.021 0.000 0.286 45 T C 0.380 175.156 174.700 0.128 0.000 0.970 45 T CA 0.878 63.056 62.100 0.130 0.000 1.187 45 T CB 0.544 69.528 68.868 0.194 0.000 0.915 45 T HN 0.550 nan 8.240 nan 0.000 0.529 46 N N 1.744 120.484 118.700 0.066 0.000 2.400 46 N HA 0.486 5.214 4.740 -0.021 0.000 0.288 46 N C 0.767 176.272 175.510 -0.007 0.000 1.024 46 N CA 0.414 53.490 53.050 0.044 0.000 0.894 46 N CB 0.833 39.340 38.487 0.032 0.000 1.173 46 N HN 0.748 nan 8.380 nan 0.000 0.487 47 G N 1.720 110.490 108.800 -0.050 0.000 2.225 47 G HA2 -0.169 3.779 3.960 -0.021 0.000 0.264 47 G HA3 -0.169 3.779 3.960 -0.021 0.000 0.264 47 G C 0.383 175.198 174.900 -0.143 0.000 1.060 47 G CA 0.029 45.080 45.100 -0.082 0.000 0.833 47 G HN 0.843 nan 8.290 nan 0.000 0.498 48 G N -0.651 107.881 108.800 -0.447 0.000 2.503 48 G HA2 0.587 4.534 3.960 -0.021 0.000 0.257 48 G HA3 0.587 4.534 3.960 -0.021 0.000 0.257 48 G C -0.079 174.177 174.900 -1.073 0.000 1.214 48 G CA -0.305 44.312 45.100 -0.805 0.000 0.839 48 G HN 0.488 nan 8.290 nan 0.000 0.559 49 K N 0.568 120.702 120.400 -0.442 0.000 2.498 49 K HA 0.498 4.805 4.320 -0.021 0.000 0.254 49 K C -1.175 175.606 176.600 0.301 0.000 0.933 49 K CA -0.639 55.568 56.287 -0.134 0.000 0.806 49 K CB 2.804 35.202 32.500 -0.171 0.000 1.301 49 K HN 0.349 nan 8.250 nan 0.000 0.432 50 I N 2.079 122.849 120.570 0.333 0.000 2.509 50 I HA 0.563 4.721 4.170 -0.021 0.000 0.293 50 I C -1.129 175.280 176.117 0.487 0.000 1.020 50 I CA -0.658 60.838 61.300 0.327 0.000 1.088 50 I CB 1.277 39.331 38.000 0.089 0.000 1.267 50 I HN 0.741 nan 8.210 nan 0.000 0.430 51 W N 4.797 126.213 121.300 0.194 0.000 3.042 51 W HA 0.881 5.527 4.660 -0.023 0.000 0.342 51 W C -1.643 174.967 176.519 0.151 0.000 1.240 51 W CA -1.111 56.349 57.345 0.192 0.000 1.166 51 W CB 0.909 30.409 29.460 0.068 0.000 1.469 51 W HN 0.520 nan 8.180 nan 0.000 0.579 52 A N 1.932 124.777 122.820 0.042 0.000 2.312 52 A HA 0.884 5.192 4.320 -0.021 0.000 0.326 52 A C -0.666 176.913 177.584 -0.007 0.000 1.172 52 A CA -1.041 50.751 52.037 -0.407 0.000 0.821 52 A CB 0.820 19.291 19.000 -0.881 0.000 1.166 52 A HN 0.689 nan 8.150 nan 0.000 0.493 53 R N 0.445 120.947 120.500 0.003 0.000 2.637 53 R HA 0.657 4.985 4.340 -0.021 0.000 0.291 53 R C -0.585 175.842 176.300 0.211 0.000 0.963 53 R CA -0.431 55.761 56.100 0.154 0.000 0.901 53 R CB 2.153 32.565 30.300 0.186 0.000 1.160 53 R HN 0.839 nan 8.270 nan 0.000 0.457 54 T N -1.879 112.759 114.554 0.139 0.000 2.908 54 T HA 0.268 4.605 4.350 -0.021 0.000 0.290 54 T C -0.466 174.241 174.700 0.012 0.000 1.034 54 T CA -0.964 61.231 62.100 0.158 0.000 1.010 54 T CB 1.365 70.255 68.868 0.036 0.000 1.068 54 T HN 0.648 nan 8.240 nan 0.000 0.481 55 D N 0.155 120.573 120.400 0.029 0.000 2.812 55 D HA -0.140 4.487 4.640 -0.021 0.000 0.237 55 D C -0.379 175.595 176.300 -0.544 0.000 1.162 55 D CA 0.389 54.277 54.000 -0.188 0.000 0.740 55 D CB -1.513 39.253 40.800 -0.056 0.000 1.000 55 D HN 0.683 nan 8.370 nan 0.000 0.416 56 c N 0.921 118.788 118.600 -1.221 0.000 2.364 56 c HA 0.599 5.156 4.570 -0.021 0.000 0.356 56 c C 0.248 173.334 174.090 -1.672 0.000 1.201 56 c CA -0.613 54.787 56.329 -1.548 0.000 2.227 56 c CB 0.568 41.745 42.510 -2.222 0.000 2.387 56 c HN 0.286 nan 8.230 nan 0.000 0.546 57 Y N 0.912 120.561 120.300 -1.086 0.000 2.346 57 Y HA 0.658 5.195 4.550 -0.020 0.000 0.332 57 Y C -0.403 174.979 175.900 -0.864 0.000 0.985 57 Y CA -0.520 57.161 58.100 -0.699 0.000 1.112 57 Y CB 0.955 39.179 38.460 -0.393 0.000 1.170 57 Y HN 0.518 nan 8.280 nan 0.000 0.447 58 F N 1.989 121.907 119.950 -0.053 0.000 2.556 58 F HA 0.350 4.864 4.527 -0.021 0.000 0.314 58 F C -0.075 175.731 175.800 0.010 0.000 1.106 58 F CA -1.486 56.490 58.000 -0.040 0.000 0.911 58 F CB 1.538 40.495 39.000 -0.071 0.000 1.190 58 F HN 0.500 nan 8.300 nan 0.000 0.448 59 D N -0.082 120.441 120.400 0.207 0.000 2.440 59 D HA 0.117 4.744 4.640 -0.021 0.000 0.269 59 D C 0.534 176.896 176.300 0.104 0.000 1.249 59 D CA -0.293 53.781 54.000 0.123 0.000 1.055 59 D CB 0.475 41.323 40.800 0.079 0.000 1.104 59 D HN 0.388 nan 8.370 nan 0.000 0.561 60 D N -1.181 119.258 120.400 0.064 0.000 2.264 60 D HA -0.125 4.502 4.640 -0.021 0.000 0.208 60 D C 1.533 177.847 176.300 0.024 0.000 0.966 60 D CA 1.392 55.417 54.000 0.041 0.000 0.864 60 D CB -0.420 40.397 40.800 0.029 0.000 0.933 60 D HN 0.433 nan 8.370 nan 0.000 0.499 61 S N -0.705 115.012 115.700 0.028 0.000 2.575 61 S HA 0.313 4.770 4.470 -0.021 0.000 0.215 61 S C 1.573 176.170 174.600 -0.006 0.000 0.966 61 S CA 0.406 58.612 58.200 0.010 0.000 0.911 61 S CB 0.103 63.312 63.200 0.015 0.000 0.780 61 S HN 0.293 nan 8.310 nan 0.000 0.514 62 G N 0.296 109.095 108.800 -0.002 0.000 2.149 62 G HA2 -0.198 3.749 3.960 -0.021 0.000 0.235 62 G HA3 -0.198 3.749 3.960 -0.021 0.000 0.235 62 G C -0.074 174.818 174.900 -0.013 0.000 1.018 62 G CA 0.106 45.144 45.100 -0.102 0.000 0.728 62 G HN 0.646 nan 8.290 nan 0.000 0.508 63 S N -0.592 115.205 115.700 0.162 0.000 2.482 63 S HA 0.914 5.372 4.470 -0.021 0.000 0.303 63 S C 0.724 175.508 174.600 0.306 0.000 1.091 63 S CA 0.430 58.763 58.200 0.222 0.000 1.057 63 S CB 2.099 65.360 63.200 0.102 0.000 1.031 63 S HN 1.745 nan 8.310 nan 0.000 0.485 64 G N 1.644 110.602 108.800 0.264 0.000 2.586 64 G HA2 0.508 4.455 3.960 -0.021 0.000 0.105 64 G HA3 0.508 4.455 3.960 -0.021 0.000 0.105 64 G C -1.834 172.993 174.900 -0.121 0.000 1.129 64 G CA -0.300 44.791 45.100 -0.014 0.000 1.127 64 G HN 0.742 nan 8.290 nan 0.000 0.532 65 I N -0.804 119.541 120.570 -0.375 0.000 2.842 65 I HA 0.597 4.755 4.170 -0.021 0.000 0.297 65 I C -1.376 174.488 176.117 -0.421 0.000 1.380 65 I CA -0.666 60.476 61.300 -0.264 0.000 1.018 65 I CB 1.950 39.869 38.000 -0.136 0.000 1.311 65 I HN 0.717 nan 8.210 nan 0.000 0.439 66 c N 5.435 123.877 118.600 -0.263 0.000 2.456 66 c HA 0.432 4.990 4.570 -0.021 0.000 0.325 66 c C 1.473 175.499 174.090 -0.108 0.000 1.217 66 c CA -0.736 55.441 56.329 -0.252 0.000 1.687 66 c CB 1.764 44.183 42.510 -0.152 0.000 2.270 66 c HN 0.830 nan 8.230 nan 0.000 0.499 67 K N 0.623 120.968 120.400 -0.091 0.000 2.097 67 K HA -0.080 4.228 4.320 -0.021 0.000 0.206 67 K C 0.925 177.518 176.600 -0.013 0.000 1.049 67 K CA 1.385 57.649 56.287 -0.038 0.000 0.933 67 K CB -0.075 32.409 32.500 -0.028 0.000 0.717 67 K HN 0.907 nan 8.250 nan 0.000 0.442 68 T N -4.028 110.530 114.554 0.006 0.000 2.893 68 T HA 0.508 4.845 4.350 -0.021 0.000 0.291 68 T C 0.629 175.394 174.700 0.108 0.000 1.028 68 T CA -0.185 61.942 62.100 0.045 0.000 0.995 68 T CB 2.067 70.964 68.868 0.048 0.000 1.051 68 T HN 0.327 nan 8.240 nan 0.000 0.470 69 G N 1.743 110.621 108.800 0.130 0.000 2.153 69 G HA2 -0.235 3.712 3.960 -0.021 0.000 0.252 69 G HA3 -0.235 3.712 3.960 -0.021 0.000 0.252 69 G C -0.184 174.929 174.900 0.357 0.000 0.994 69 G CA 0.217 45.476 45.100 0.265 0.000 0.698 69 G HN 1.203 nan 8.290 nan 0.000 0.521 70 D N 0.070 120.584 120.400 0.189 0.000 2.493 70 D HA 0.336 4.964 4.640 -0.021 0.000 0.240 70 D C 1.329 177.761 176.300 0.220 0.000 1.142 70 D CA 0.685 54.790 54.000 0.175 0.000 0.872 70 D CB 0.154 40.997 40.800 0.072 0.000 1.173 70 D HN 0.721 nan 8.370 nan 0.000 0.467 71 c N 3.150 121.911 118.600 0.267 0.000 2.250 71 c HA 0.790 5.348 4.570 -0.021 0.000 0.380 71 c C 1.261 175.448 174.090 0.161 0.000 1.075 71 c CA -0.317 56.166 56.329 0.256 0.000 1.577 71 c CB -0.615 42.121 42.510 0.377 0.000 1.608 71 c HN 0.809 nan 8.230 nan 0.000 0.477 72 G N 1.446 110.314 108.800 0.113 0.000 2.283 72 G HA2 0.203 4.150 3.960 -0.021 0.000 0.280 72 G HA3 0.203 4.150 3.960 -0.021 0.000 0.280 72 G C 1.194 176.148 174.900 0.089 0.000 1.029 72 G CA 0.723 45.870 45.100 0.078 0.000 0.840 72 G HN 2.674 nan 8.290 nan 0.000 0.505 73 G N -1.959 106.913 108.800 0.119 0.000 2.153 73 G HA2 -0.229 3.719 3.960 -0.021 0.000 0.252 73 G HA3 -0.229 3.719 3.960 -0.021 0.000 0.252 73 G C 0.356 175.414 174.900 0.263 0.000 0.994 73 G CA 0.686 45.883 45.100 0.161 0.000 0.698 73 G HN 1.398 nan 8.290 nan 0.000 0.521 74 L N -0.349 120.990 121.223 0.192 0.000 2.307 74 L HA 0.518 4.846 4.340 -0.021 0.000 0.282 74 L C 1.751 178.541 176.870 -0.133 0.000 1.051 74 L CA -1.108 53.765 54.840 0.056 0.000 0.804 74 L CB 1.262 43.327 42.059 0.011 0.000 1.197 74 L HN 0.092 nan 8.230 nan 0.000 0.431 75 L N 2.881 123.684 121.223 -0.700 0.000 2.017 75 L HA -0.054 4.273 4.340 -0.021 0.000 0.208 75 L C 1.204 177.841 176.870 -0.388 0.000 1.073 75 L CA 1.711 55.918 54.840 -1.055 0.000 0.745 75 L CB -0.229 41.126 42.059 -1.174 0.000 0.894 75 L HN 0.492 nan 8.230 nan 0.000 0.432 76 R N 0.136 120.487 120.500 -0.249 0.000 2.408 76 R HA 0.234 4.562 4.340 -0.021 0.000 0.308 76 R C -0.434 175.841 176.300 -0.043 0.000 1.210 76 R CA -0.571 55.460 56.100 -0.114 0.000 1.115 76 R CB -0.270 29.980 30.300 -0.084 0.000 1.127 76 R HN 0.254 nan 8.270 nan 0.000 0.523 77 c N 2.589 121.181 118.600 -0.013 0.000 2.642 77 c HA 0.042 4.599 4.570 -0.021 0.000 0.420 77 c C 1.562 175.692 174.090 0.067 0.000 1.349 77 c CA -0.029 56.337 56.329 0.063 0.000 1.821 77 c CB -0.030 42.543 42.510 0.104 0.000 2.637 77 c HN 0.789 nan 8.230 nan 0.000 0.605 78 K N 1.364 121.803 120.400 0.065 0.000 2.412 78 K HA 0.188 4.496 4.320 -0.021 0.000 0.202 78 K C 0.588 177.176 176.600 -0.020 0.000 1.102 78 K CA 0.146 56.444 56.287 0.019 0.000 1.027 78 K CB 0.560 33.059 32.500 -0.001 0.000 0.931 78 K HN 0.619 nan 8.250 nan 0.000 0.557 79 R N -0.051 120.465 120.500 0.027 0.000 2.888 79 R HA 0.380 4.707 4.340 -0.021 0.000 0.264 79 R C -0.800 175.547 176.300 0.078 0.000 1.045 79 R CA -0.909 55.141 56.100 -0.084 0.000 0.962 79 R CB 0.957 31.226 30.300 -0.051 0.000 1.210 79 R HN -0.197 nan 8.270 nan 0.000 0.479 80 F N 0.055 120.010 119.950 0.008 0.000 2.485 80 F HA 0.269 4.784 4.527 -0.021 0.000 0.327 80 F C 1.465 177.126 175.800 -0.231 0.000 1.203 80 F CA 0.044 57.892 58.000 -0.254 0.000 1.295 80 F CB 0.161 38.952 39.000 -0.349 0.000 1.191 80 F HN 0.503 nan 8.300 nan 0.000 0.588 81 G N 0.164 108.727 108.800 -0.395 0.000 2.462 81 G HA2 0.479 4.427 3.960 -0.021 0.000 0.319 81 G HA3 0.479 4.427 3.960 -0.021 0.000 0.319 81 G C -0.960 173.854 174.900 -0.144 0.000 1.171 81 G CA -0.980 44.058 45.100 -0.103 0.000 0.920 81 G HN 0.583 nan 8.290 nan 0.000 0.499 82 R N 1.303 121.796 120.500 -0.012 0.000 2.370 82 R HA 0.307 4.634 4.340 -0.021 0.000 0.309 82 R C -2.233 174.031 176.300 -0.060 0.000 1.059 82 R CA -0.938 55.145 56.100 -0.028 0.000 0.981 82 R CB 0.209 30.515 30.300 0.011 0.000 0.972 82 R HN 0.195 nan 8.270 nan 0.000 0.437 83 P HA 0.073 nan 4.420 nan 0.000 0.270 83 P C -2.529 174.751 177.300 -0.032 0.000 1.223 83 P CA -0.904 62.148 63.100 -0.080 0.000 0.785 83 P CB 0.207 31.855 31.700 -0.087 0.000 0.923 84 P HA 0.174 nan 4.420 nan 0.000 0.285 84 P C -1.022 176.278 177.300 -0.000 0.000 1.259 84 P CA -0.033 63.077 63.100 0.016 0.000 0.794 84 P CB 0.530 32.288 31.700 0.097 0.000 0.940 85 T N -1.674 112.853 114.554 -0.045 0.000 3.143 85 T HA 0.306 4.643 4.350 -0.021 0.000 0.312 85 T C -0.224 174.439 174.700 -0.062 0.000 0.986 85 T CA -0.658 61.400 62.100 -0.070 0.000 1.024 85 T CB -0.004 68.713 68.868 -0.253 0.000 1.030 85 T HN 0.212 nan 8.240 nan 0.000 0.448 86 T N 4.525 119.038 114.554 -0.068 0.000 2.902 86 T HA 0.388 4.726 4.350 -0.021 0.000 0.301 86 T C 0.096 174.828 174.700 0.052 0.000 1.012 86 T CA -0.321 61.759 62.100 -0.034 0.000 1.151 86 T CB 0.005 68.752 68.868 -0.201 0.000 0.946 86 T HN 0.546 nan 8.240 nan 0.000 0.542 87 L N 2.369 123.621 121.223 0.049 0.000 2.333 87 L HA 0.612 4.940 4.340 -0.021 0.000 0.280 87 L C 0.309 177.234 176.870 0.091 0.000 1.004 87 L CA -1.202 53.660 54.840 0.036 0.000 0.820 87 L CB 1.500 43.486 42.059 -0.122 0.000 1.247 87 L HN 0.709 nan 8.230 nan 0.000 0.416 88 A N 3.738 126.610 122.820 0.087 0.000 2.302 88 A HA 0.525 4.833 4.320 -0.021 0.000 0.295 88 A C -0.250 177.376 177.584 0.070 0.000 1.235 88 A CA -0.331 51.710 52.037 0.007 0.000 0.876 88 A CB 0.109 18.860 19.000 -0.415 0.000 1.133 88 A HN 0.751 nan 8.150 nan 0.000 0.533 89 E N 1.573 121.920 120.200 0.246 0.000 2.199 89 E HA 0.646 4.983 4.350 -0.021 0.000 0.269 89 E C -1.370 175.451 176.600 0.369 0.000 0.899 89 E CA -0.415 56.041 56.400 0.093 0.000 0.772 89 E CB 1.983 31.669 29.700 -0.024 0.000 1.155 89 E HN 0.633 nan 8.360 nan 0.000 0.408 90 F N -1.484 118.575 119.950 0.181 0.000 2.628 90 F HA 0.634 5.148 4.527 -0.022 0.000 0.309 90 F C -0.840 175.056 175.800 0.160 0.000 1.108 90 F CA -0.957 57.175 58.000 0.220 0.000 0.971 90 F CB 1.615 40.803 39.000 0.314 0.000 1.279 90 F HN 0.103 nan 8.300 nan 0.000 0.441 91 S N 3.203 119.103 115.700 0.333 0.000 2.594 91 S HA 0.758 5.215 4.470 -0.021 0.000 0.296 91 S C -0.946 173.860 174.600 0.343 0.000 1.124 91 S CA -0.676 57.684 58.200 0.267 0.000 1.011 91 S CB 1.317 64.628 63.200 0.185 0.000 1.016 91 S HN 0.626 nan 8.310 nan 0.000 0.485 92 L N 2.872 124.282 121.223 0.312 0.000 2.325 92 L HA 0.573 4.900 4.340 -0.021 0.000 0.278 92 L C 0.060 177.043 176.870 0.189 0.000 1.023 92 L CA -1.001 54.005 54.840 0.278 0.000 0.811 92 L CB 0.722 42.972 42.059 0.318 0.000 1.249 92 L HN 0.686 nan 8.230 nan 0.000 0.431 93 N N 2.250 121.041 118.700 0.151 0.000 2.696 93 N HA -0.160 4.567 4.740 -0.021 0.000 0.256 93 N C -0.813 174.745 175.510 0.080 0.000 1.031 93 N CA 0.491 53.599 53.050 0.096 0.000 0.730 93 N CB -0.606 37.921 38.487 0.066 0.000 0.894 93 N HN 0.619 nan 8.380 nan 0.000 0.544 94 Q N 0.571 120.469 119.800 0.164 0.000 2.431 94 Q HA 0.186 4.514 4.340 -0.021 0.000 0.249 94 Q C 0.029 176.196 176.000 0.279 0.000 1.025 94 Q CA -0.554 55.355 55.803 0.177 0.000 0.835 94 Q CB 0.203 29.146 28.738 0.341 0.000 1.207 94 Q HN 0.352 nan 8.270 nan 0.000 0.490 95 Y N 1.025 121.400 120.300 0.125 0.000 3.108 95 Y HA -0.318 4.218 4.550 -0.024 0.000 0.208 95 Y C 1.340 177.296 175.900 0.094 0.000 1.245 95 Y CA 1.184 59.344 58.100 0.099 0.000 1.171 95 Y CB -1.901 36.616 38.460 0.094 0.000 1.331 95 Y HN 0.960 nan 8.280 nan 0.000 0.534 96 G N -1.735 107.151 108.800 0.144 0.000 2.175 96 G HA2 -0.267 3.681 3.960 -0.021 0.000 0.244 96 G HA3 -0.267 3.681 3.960 -0.021 0.000 0.244 96 G C 0.193 175.132 174.900 0.066 0.000 0.982 96 G CA 0.258 45.415 45.100 0.095 0.000 0.641 96 G HN 0.270 nan 8.290 nan 0.000 0.527 97 K N 0.472 120.922 120.400 0.084 0.000 2.395 97 K HA 0.654 4.961 4.320 -0.021 0.000 0.247 97 K C -1.144 175.398 176.600 -0.096 0.000 0.973 97 K CA -0.817 55.431 56.287 -0.063 0.000 0.828 97 K CB 1.646 34.035 32.500 -0.185 0.000 1.272 97 K HN 0.086 nan 8.250 nan 0.000 0.439 98 D N 0.456 120.731 120.400 -0.209 0.000 2.228 98 D HA 0.405 5.032 4.640 -0.021 0.000 0.247 98 D C -0.785 175.268 176.300 -0.411 0.000 0.995 98 D CA -0.066 53.884 54.000 -0.084 0.000 0.903 98 D CB 0.766 41.642 40.800 0.128 0.000 1.205 98 D HN 0.233 nan 8.370 nan 0.000 0.459 99 Y N 0.378 120.765 120.300 0.145 0.000 2.346 99 Y HA 0.416 4.958 4.550 -0.013 0.000 0.332 99 Y C 0.034 176.004 175.900 0.116 0.000 0.985 99 Y CA -1.004 57.164 58.100 0.113 0.000 1.112 99 Y CB 1.322 39.847 38.460 0.109 0.000 1.170 99 Y HN 0.217 nan 8.280 nan 0.000 0.447 100 I N 0.379 121.043 120.570 0.156 0.000 2.740 100 I HA 0.958 5.116 4.170 -0.021 0.000 0.303 100 I C -1.398 174.814 176.117 0.159 0.000 1.044 100 I CA -0.763 60.587 61.300 0.083 0.000 1.064 100 I CB 2.603 40.307 38.000 -0.494 0.000 1.249 100 I HN 0.649 nan 8.210 nan 0.000 0.433 101 D N 3.709 124.290 120.400 0.301 0.000 2.639 101 D HA 0.573 5.200 4.640 -0.021 0.000 0.271 101 D C -1.367 175.181 176.300 0.415 0.000 1.254 101 D CA -0.660 53.540 54.000 0.333 0.000 0.810 101 D CB 1.694 42.751 40.800 0.429 0.000 1.351 101 D HN 0.610 nan 8.370 nan 0.000 0.427 102 I N 0.476 121.262 120.570 0.360 0.000 2.493 102 I HA 0.536 4.693 4.170 -0.021 0.000 0.298 102 I C -0.568 175.736 176.117 0.312 0.000 0.998 102 I CA -0.838 60.651 61.300 0.315 0.000 1.137 102 I CB 1.954 40.127 38.000 0.288 0.000 1.310 102 I HN 0.410 nan 8.210 nan 0.000 0.445 103 S N 3.605 119.434 115.700 0.215 0.000 2.521 103 S HA 0.423 4.881 4.470 -0.021 0.000 0.295 103 S C -0.126 174.538 174.600 0.108 0.000 1.098 103 S CA -0.651 57.655 58.200 0.176 0.000 0.999 103 S CB 1.022 64.229 63.200 0.012 0.000 1.034 103 S HN 0.690 nan 8.310 nan 0.000 0.483 104 N N 3.626 122.379 118.700 0.089 0.000 2.235 104 N HA 0.296 5.023 4.740 -0.021 0.000 0.209 104 N C 1.068 176.429 175.510 -0.247 0.000 1.122 104 N CA 0.030 53.050 53.050 -0.049 0.000 0.845 104 N CB 0.139 38.593 38.487 -0.056 0.000 1.004 104 N HN 0.589 nan 8.380 nan 0.000 0.499 105 I N 0.670 121.165 120.570 -0.126 0.000 2.454 105 I HA -0.205 3.952 4.170 -0.021 0.000 0.254 105 I C 1.089 177.111 176.117 -0.158 0.000 1.156 105 I CA 1.164 62.387 61.300 -0.129 0.000 1.433 105 I CB 0.109 38.053 38.000 -0.093 0.000 1.082 105 I HN 0.054 nan 8.210 nan 0.000 0.432 106 K N 1.427 121.728 120.400 -0.165 0.000 2.681 106 K HA 0.386 4.693 4.320 -0.021 0.000 0.211 106 K C 0.429 176.961 176.600 -0.114 0.000 1.075 106 K CA 0.281 56.477 56.287 -0.152 0.000 1.141 106 K CB 0.219 32.600 32.500 -0.199 0.000 0.896 106 K HN 0.328 nan 8.250 nan 0.000 0.470 107 G N 1.484 110.201 108.800 -0.138 0.000 2.725 107 G HA2 -0.261 3.687 3.960 -0.021 0.000 0.220 107 G HA3 -0.261 3.687 3.960 -0.021 0.000 0.220 107 G C -1.173 173.849 174.900 0.202 0.000 1.357 107 G CA -0.706 44.403 45.100 0.015 0.000 0.866 107 G HN 0.229 nan 8.290 nan 0.000 0.548 108 F N 1.140 121.224 119.950 0.222 0.000 2.569 108 F HA 0.646 5.160 4.527 -0.022 0.000 0.312 108 F C 0.787 176.703 175.800 0.193 0.000 1.109 108 F CA -0.059 58.088 58.000 0.244 0.000 0.919 108 F CB 1.608 40.845 39.000 0.395 0.000 1.211 108 F HN 0.778 nan 8.300 nan 0.000 0.446 109 N N 2.306 120.856 118.700 -0.250 0.000 2.559 109 N HA 0.298 5.025 4.740 -0.021 0.000 0.247 109 N C -1.402 173.971 175.510 -0.228 0.000 1.063 109 N CA -0.148 52.853 53.050 -0.081 0.000 0.876 109 N CB 1.042 39.528 38.487 -0.002 0.000 1.608 109 N HN 0.227 nan 8.380 nan 0.000 0.467 110 V N 2.538 122.148 119.914 -0.506 0.000 2.656 110 V HA 0.508 4.615 4.120 -0.021 0.000 0.307 110 V C -2.448 173.426 176.094 -0.366 0.000 1.051 110 V CA -1.911 60.263 62.300 -0.209 0.000 0.893 110 V CB 1.974 33.784 31.823 -0.021 0.000 0.999 110 V HN 0.131 nan 8.190 nan 0.000 0.426 111 P HA 0.320 nan 4.420 nan 0.000 0.269 111 P C -0.962 176.489 177.300 0.253 0.000 1.209 111 P CA -0.170 63.121 63.100 0.317 0.000 0.776 111 P CB 0.710 32.670 31.700 0.434 0.000 0.876 112 M N -0.175 119.576 119.600 0.251 0.000 2.520 112 M HA 0.549 5.016 4.480 -0.021 0.000 0.283 112 M C -1.332 175.072 176.300 0.172 0.000 1.237 112 M CA -0.814 54.606 55.300 0.200 0.000 0.885 112 M CB 2.491 35.211 32.600 0.200 0.000 1.727 112 M HN 0.053 nan 8.290 nan 0.000 0.468 113 N N 0.997 119.767 118.700 0.117 0.000 2.321 113 N HA 0.696 5.424 4.740 -0.021 0.000 0.299 113 N C -2.217 173.411 175.510 0.196 0.000 1.048 113 N CA -0.531 52.604 53.050 0.140 0.000 0.836 113 N CB 1.650 40.194 38.487 0.095 0.000 1.269 113 N HN 0.669 nan 8.380 nan 0.000 0.486 114 F N 3.052 123.028 119.950 0.044 0.000 2.500 114 F HA 0.569 5.090 4.527 -0.010 0.000 0.349 114 F C -1.242 174.597 175.800 0.065 0.000 1.127 114 F CA -0.866 57.164 58.000 0.049 0.000 0.998 114 F CB 0.567 39.616 39.000 0.082 0.000 1.237 114 F HN 0.351 nan 8.300 nan 0.000 0.439 115 S N 6.984 122.807 115.700 0.206 0.000 2.548 115 S HA 0.636 5.093 4.470 -0.021 0.000 0.286 115 S C -2.824 171.809 174.600 0.056 0.000 1.098 115 S CA -1.317 56.904 58.200 0.035 0.000 0.930 115 S CB 2.771 65.988 63.200 0.028 0.000 1.070 115 S HN 0.403 nan 8.310 nan 0.000 0.480 116 P HA 0.172 nan 4.420 nan 0.000 0.272 116 P C 0.334 177.507 177.300 -0.211 0.000 1.223 116 P CA -0.193 62.759 63.100 -0.246 0.000 0.784 116 P CB 0.415 31.946 31.700 -0.282 0.000 0.923 117 T N -2.883 111.496 114.554 -0.292 0.000 3.069 117 T HA 0.138 4.476 4.350 -0.021 0.000 0.252 117 T C 0.757 175.335 174.700 -0.203 0.000 1.053 117 T CA 0.078 62.057 62.100 -0.201 0.000 0.964 117 T CB -0.607 68.150 68.868 -0.184 0.000 1.005 117 T HN 0.565 nan 8.240 nan 0.000 0.532 118 T N 0.382 114.780 114.554 -0.261 0.000 2.910 118 T HA 0.746 5.083 4.350 -0.021 0.000 0.287 118 T C -0.321 174.267 174.700 -0.187 0.000 1.050 118 T CA -1.313 60.654 62.100 -0.221 0.000 1.011 118 T CB 1.813 70.522 68.868 -0.265 0.000 1.195 118 T HN 0.370 nan 8.240 nan 0.000 0.540 119 R N -0.388 120.025 120.500 -0.146 0.000 2.560 119 R HA 0.677 5.005 4.340 -0.021 0.000 0.270 119 R C 1.087 177.320 176.300 -0.111 0.000 1.074 119 R CA 0.012 56.045 56.100 -0.113 0.000 1.140 119 R CB -0.708 29.541 30.300 -0.086 0.000 1.073 119 R HN 1.523 nan 8.270 nan 0.000 0.527 120 G N -1.074 107.673 108.800 -0.088 0.000 2.148 120 G HA2 -0.205 3.743 3.960 -0.021 0.000 0.203 120 G HA3 -0.205 3.743 3.960 -0.021 0.000 0.203 120 G C -0.046 174.810 174.900 -0.073 0.000 0.993 120 G CA -0.219 44.837 45.100 -0.074 0.000 0.661 120 G HN 1.306 nan 8.290 nan 0.000 0.518 121 c N -1.465 117.088 118.600 -0.078 0.000 3.306 121 c HA 0.899 5.457 4.570 -0.021 0.000 0.335 121 c C 0.082 174.135 174.090 -0.062 0.000 1.382 121 c CA -0.743 55.547 56.329 -0.066 0.000 1.254 121 c CB 1.153 43.621 42.510 -0.071 0.000 1.555 121 c HN 1.171 nan 8.230 nan 0.000 0.463 122 R N 1.610 122.082 120.500 -0.048 0.000 2.553 122 R HA 0.779 5.107 4.340 -0.021 0.000 0.263 122 R C 0.270 176.540 176.300 -0.049 0.000 1.066 122 R CA 0.239 56.315 56.100 -0.040 0.000 1.135 122 R CB 0.630 30.915 30.300 -0.025 0.000 1.148 122 R HN 1.249 nan 8.270 nan 0.000 0.558 123 G N -0.082 108.696 108.800 -0.037 0.000 2.522 123 G HA2 0.476 4.423 3.960 -0.021 0.000 0.304 123 G HA3 0.476 4.423 3.960 -0.021 0.000 0.304 123 G C -0.516 174.378 174.900 -0.010 0.000 1.210 123 G CA -0.600 44.476 45.100 -0.040 0.000 0.960 123 G HN 0.616 nan 8.290 nan 0.000 0.497 124 V N -2.309 117.614 119.914 0.015 0.000 2.864 124 V HA 0.930 5.037 4.120 -0.021 0.000 0.314 124 V C -0.411 175.759 176.094 0.126 0.000 1.073 124 V CA -1.329 61.013 62.300 0.071 0.000 0.956 124 V CB 1.906 33.785 31.823 0.095 0.000 1.023 124 V HN 0.950 nan 8.190 nan 0.000 0.435 125 R N 1.606 122.181 120.500 0.125 0.000 2.566 125 R HA 0.690 5.017 4.340 -0.021 0.000 0.271 125 R C -1.935 174.459 176.300 0.156 0.000 1.071 125 R CA -0.353 55.831 56.100 0.140 0.000 0.915 125 R CB 1.920 32.282 30.300 0.103 0.000 1.228 125 R HN 1.067 nan 8.270 nan 0.000 0.449 126 c N 4.394 123.117 118.600 0.205 0.000 2.653 126 c HA 0.672 5.229 4.570 -0.021 0.000 0.291 126 c C 0.618 174.888 174.090 0.300 0.000 1.064 126 c CA 0.001 56.478 56.329 0.247 0.000 1.469 126 c CB 0.096 42.804 42.510 0.330 0.000 1.861 126 c HN 0.901 nan 8.230 nan 0.000 0.434 127 A N 3.292 126.237 122.820 0.209 0.000 2.343 127 A HA 0.679 4.986 4.320 -0.021 0.000 0.223 127 A C 1.258 178.952 177.584 0.184 0.000 1.214 127 A CA 0.726 52.886 52.037 0.205 0.000 0.900 127 A CB -0.104 18.978 19.000 0.136 0.000 0.942 127 A HN 1.204 nan 8.150 nan 0.000 0.507 128 A N 0.222 123.110 122.820 0.113 0.000 2.346 128 A HA 0.384 4.691 4.320 -0.021 0.000 0.252 128 A C 0.035 177.613 177.584 -0.009 0.000 1.089 128 A CA 0.072 52.119 52.037 0.017 0.000 0.797 128 A CB 0.035 18.989 19.000 -0.078 0.000 1.047 128 A HN 0.175 nan 8.150 nan 0.000 0.494 129 D N 1.288 121.677 120.400 -0.019 0.000 2.608 129 D HA 0.208 4.835 4.640 -0.021 0.000 0.224 129 D C 0.890 177.118 176.300 -0.120 0.000 1.123 129 D CA 0.028 54.032 54.000 0.007 0.000 1.030 129 D CB -0.629 40.205 40.800 0.057 0.000 1.093 129 D HN 0.416 nan 8.370 nan 0.000 0.497 130 I N 0.880 121.177 120.570 -0.454 0.000 2.394 130 I HA -0.241 3.916 4.170 -0.021 0.000 0.251 130 I C 2.092 178.144 176.117 -0.107 0.000 1.136 130 I CA 0.444 61.434 61.300 -0.517 0.000 1.425 130 I CB 0.209 37.462 38.000 -1.245 0.000 1.079 130 I HN 0.207 nan 8.210 nan 0.000 0.425 131 V N 0.831 120.762 119.914 0.028 0.000 2.307 131 V HA -0.197 3.911 4.120 -0.021 0.000 0.245 131 V C 2.616 178.759 176.094 0.081 0.000 1.045 131 V CA 2.133 64.524 62.300 0.151 0.000 1.024 131 V CB -1.425 30.544 31.823 0.244 0.000 0.651 131 V HN 0.551 nan 8.190 nan 0.000 0.449 132 G N -0.752 108.092 108.800 0.074 0.000 2.442 132 G HA2 -0.221 3.726 3.960 -0.021 0.000 0.219 132 G HA3 -0.221 3.726 3.960 -0.021 0.000 0.219 132 G C 1.412 176.335 174.900 0.037 0.000 1.141 132 G CA 0.579 45.711 45.100 0.052 0.000 0.763 132 G HN 0.501 nan 8.290 nan 0.000 0.554 133 Q N -0.693 119.143 119.800 0.060 0.000 2.319 133 Q HA 0.111 4.438 4.340 -0.021 0.000 0.202 133 Q C 0.993 177.000 176.000 0.012 0.000 0.896 133 Q CA -0.371 55.488 55.803 0.093 0.000 0.942 133 Q CB -0.384 28.459 28.738 0.175 0.000 1.083 133 Q HN 0.382 nan 8.270 nan 0.000 0.510 134 c N 3.978 122.540 118.600 -0.064 0.000 2.538 134 c HA 0.065 4.622 4.570 -0.021 0.000 0.408 134 c C -1.910 171.906 174.090 -0.456 0.000 1.421 134 c CA -1.119 54.989 56.329 -0.367 0.000 1.642 134 c CB -0.174 42.250 42.510 -0.143 0.000 2.553 134 c HN 0.194 nan 8.230 nan 0.000 0.604 135 P HA 0.138 nan 4.420 nan 0.000 0.265 135 P C 0.385 177.575 177.300 -0.185 0.000 1.193 135 P CA 0.608 63.486 63.100 -0.370 0.000 0.765 135 P CB 0.490 32.003 31.700 -0.312 0.000 0.823 136 A N 4.680 127.441 122.820 -0.097 0.000 1.915 136 A HA -0.304 4.003 4.320 -0.021 0.000 0.220 136 A C 1.818 179.380 177.584 -0.037 0.000 1.198 136 A CA 1.952 53.959 52.037 -0.051 0.000 0.647 136 A CB -1.108 17.880 19.000 -0.020 0.000 0.825 136 A HN 0.568 nan 8.150 nan 0.000 0.456 137 K N -0.823 119.585 120.400 0.013 0.000 2.362 137 K HA 0.097 4.405 4.320 -0.021 0.000 0.200 137 K C 1.330 177.859 176.600 -0.119 0.000 1.046 137 K CA 0.834 57.139 56.287 0.029 0.000 0.952 137 K CB -0.178 32.465 32.500 0.239 0.000 0.753 137 K HN 0.530 nan 8.250 nan 0.000 0.466 138 L N 0.409 121.539 121.223 -0.154 0.000 2.585 138 L HA 0.078 4.405 4.340 -0.021 0.000 0.226 138 L C 0.101 176.905 176.870 -0.110 0.000 1.113 138 L CA -0.043 54.681 54.840 -0.192 0.000 0.876 138 L CB 0.089 42.034 42.059 -0.190 0.000 1.072 138 L HN -0.036 nan 8.230 nan 0.000 0.468 139 K N 1.914 122.257 120.400 -0.094 0.000 2.447 139 K HA 0.259 4.566 4.320 -0.021 0.000 0.281 139 K C 0.206 176.778 176.600 -0.046 0.000 1.031 139 K CA -0.249 56.006 56.287 -0.053 0.000 1.019 139 K CB 0.854 33.325 32.500 -0.048 0.000 0.918 139 K HN 0.049 nan 8.250 nan 0.000 0.476 140 A N 5.314 128.125 122.820 -0.016 0.000 2.301 140 A HA 0.303 4.610 4.320 -0.021 0.000 0.298 140 A C -1.779 175.795 177.584 -0.017 0.000 1.185 140 A CA -1.510 50.515 52.037 -0.021 0.000 0.830 140 A CB 0.479 19.478 19.000 -0.002 0.000 1.112 140 A HN 0.504 nan 8.150 nan 0.000 0.508 141 P HA -0.044 nan 4.420 nan 0.000 0.216 141 P C 1.683 178.972 177.300 -0.018 0.000 1.153 141 P CA 1.563 64.649 63.100 -0.023 0.000 0.844 141 P CB 0.129 31.811 31.700 -0.029 0.000 0.787 142 G N -0.718 108.070 108.800 -0.020 0.000 2.499 142 G HA2 0.145 4.093 3.960 -0.021 0.000 0.221 142 G HA3 0.145 4.093 3.960 -0.021 0.000 0.221 142 G C 0.704 175.599 174.900 -0.008 0.000 1.109 142 G CA 0.770 45.861 45.100 -0.016 0.000 0.749 142 G HN 0.674 nan 8.290 nan 0.000 0.568 143 G N -2.581 106.219 108.800 0.000 0.000 2.640 143 G HA2 0.553 4.501 3.960 -0.021 0.000 0.686 143 G HA3 0.553 4.501 3.960 -0.021 0.000 0.686 143 G C 0.208 175.134 174.900 0.044 0.000 1.229 143 G CA 0.073 45.181 45.100 0.014 0.000 0.796 143 G HN 2.164 nan 8.290 nan 0.000 0.654 144 G N -1.302 107.546 108.800 0.081 0.000 2.631 144 G HA2 0.305 4.253 3.960 -0.021 0.000 0.504 144 G HA3 0.305 4.253 3.960 -0.021 0.000 0.504 144 G C 0.147 175.144 174.900 0.163 0.000 1.306 144 G CA 0.447 45.640 45.100 0.155 0.000 0.897 144 G HN 2.462 nan 8.290 nan 0.000 0.520 145 c N 1.708 120.466 118.600 0.263 0.000 2.321 145 c HA 0.631 5.188 4.570 -0.021 0.000 0.323 145 c C 0.314 174.600 174.090 0.325 0.000 1.191 145 c CA -1.324 55.160 56.329 0.258 0.000 1.455 145 c CB -0.784 41.910 42.510 0.307 0.000 2.083 145 c HN 0.688 nan 8.230 nan 0.000 0.442 146 N N 3.867 122.668 118.700 0.167 0.000 2.479 146 N HA 0.121 4.848 4.740 -0.021 0.000 0.257 146 N C -0.062 175.561 175.510 0.188 0.000 1.232 146 N CA 0.396 53.507 53.050 0.103 0.000 0.920 146 N CB 0.901 39.359 38.487 -0.047 0.000 1.105 146 N HN 0.776 nan 8.380 nan 0.000 0.444 147 D N -0.217 120.208 120.400 0.042 0.000 2.357 147 D HA 0.078 4.705 4.640 -0.021 0.000 0.242 147 D C 0.611 176.864 176.300 -0.080 0.000 1.153 147 D CA -0.473 53.497 54.000 -0.050 0.000 0.918 147 D CB 0.925 41.630 40.800 -0.159 0.000 1.181 147 D HN 0.409 nan 8.370 nan 0.000 0.435 148 A N 1.700 124.447 122.820 -0.122 0.000 1.930 148 A HA -0.164 4.143 4.320 -0.021 0.000 0.217 148 A C 2.401 179.923 177.584 -0.103 0.000 1.175 148 A CA 1.378 53.214 52.037 -0.335 0.000 0.627 148 A CB -1.069 17.442 19.000 -0.814 0.000 0.815 148 A HN 0.813 nan 8.150 nan 0.000 0.443 149 c N -0.894 117.733 118.600 0.045 0.000 2.413 149 c HA -0.139 4.418 4.570 -0.021 0.000 0.276 149 c C 2.894 177.022 174.090 0.063 0.000 1.236 149 c CA 2.167 58.588 56.329 0.154 0.000 1.735 149 c CB -1.539 41.048 42.510 0.128 0.000 2.031 149 c HN 0.595 nan 8.230 nan 0.000 0.474 150 T N 0.440 114.981 114.554 -0.022 0.000 2.720 150 T HA -0.153 4.184 4.350 -0.021 0.000 0.268 150 T C 1.763 176.389 174.700 -0.123 0.000 1.037 150 T CA 2.061 64.124 62.100 -0.062 0.000 1.144 150 T CB -0.310 68.512 68.868 -0.076 0.000 0.864 150 T HN 0.482 nan 8.240 nan 0.000 0.444 151 V N -0.016 119.755 119.914 -0.238 0.000 2.323 151 V HA -0.026 4.082 4.120 -0.021 0.000 0.244 151 V C 1.858 177.643 176.094 -0.515 0.000 1.041 151 V CA 1.621 63.611 62.300 -0.516 0.000 1.025 151 V CB -0.498 30.767 31.823 -0.929 0.000 0.656 151 V HN 0.418 nan 8.190 nan 0.000 0.451 152 F N -1.573 118.385 119.950 0.014 0.000 2.717 152 F HA 0.313 4.827 4.527 -0.021 0.000 0.297 152 F C 1.082 176.965 175.800 0.140 0.000 1.113 152 F CA -0.422 57.647 58.000 0.116 0.000 1.319 152 F CB 0.060 39.219 39.000 0.265 0.000 1.097 152 F HN -0.016 nan 8.300 nan 0.000 0.595 153 Q N 1.668 121.636 119.800 0.281 0.000 2.452 153 Q HA -0.177 4.150 4.340 -0.021 0.000 0.318 153 Q C 0.116 176.220 176.000 0.174 0.000 1.386 153 Q CA 1.148 57.059 55.803 0.180 0.000 0.872 153 Q CB -2.365 26.435 28.738 0.103 0.000 1.151 153 Q HN 0.518 nan 8.270 nan 0.000 0.417 154 T N -4.885 109.794 114.554 0.210 0.000 2.940 154 T HA 0.556 4.893 4.350 -0.021 0.000 0.288 154 T C 1.275 175.998 174.700 0.038 0.000 1.033 154 T CA -0.127 62.017 62.100 0.074 0.000 1.033 154 T CB 1.871 70.702 68.868 -0.062 0.000 1.079 154 T HN 0.006 nan 8.240 nan 0.000 0.496 155 S N 0.363 116.060 115.700 -0.005 0.000 2.383 155 S HA -0.116 4.342 4.470 -0.021 0.000 0.229 155 S C 1.841 176.432 174.600 -0.015 0.000 1.030 155 S CA 1.489 59.689 58.200 0.000 0.000 1.002 155 S CB -0.477 62.717 63.200 -0.010 0.000 0.829 155 S HN 0.895 nan 8.310 nan 0.000 0.467 156 E N 0.477 120.612 120.200 -0.108 0.000 2.072 156 E HA -0.093 4.245 4.350 -0.021 0.000 0.191 156 E C 1.539 178.115 176.600 -0.041 0.000 0.985 156 E CA 1.307 57.621 56.400 -0.144 0.000 0.801 156 E CB -0.268 29.252 29.700 -0.300 0.000 0.750 156 E HN 0.583 nan 8.360 nan 0.000 0.452 157 Y N -0.913 119.440 120.300 0.089 0.000 2.314 157 Y HA -0.046 4.492 4.550 -0.021 0.000 0.293 157 Y C 2.392 178.361 175.900 0.115 0.000 1.129 157 Y CA 0.537 58.710 58.100 0.122 0.000 1.201 157 Y CB -0.528 38.031 38.460 0.165 0.000 0.999 157 Y HN 0.191 nan 8.280 nan 0.000 0.541 158 c N -2.427 116.310 118.600 0.228 0.000 2.673 158 c HA 0.181 4.739 4.570 -0.021 0.000 0.264 158 c C 1.173 175.331 174.090 0.114 0.000 1.304 158 c CA -0.316 56.104 56.329 0.151 0.000 1.727 158 c CB -1.369 41.210 42.510 0.115 0.000 1.932 158 c HN 0.685 nan 8.230 nan 0.000 0.563 159 c N 1.688 120.358 118.600 0.117 0.000 4.545 159 c HA -0.165 4.393 4.570 -0.021 0.000 0.300 159 c C 1.692 175.820 174.090 0.063 0.000 1.337 159 c CA 0.878 57.269 56.329 0.103 0.000 2.032 159 c CB -3.247 39.342 42.510 0.131 0.000 1.236 159 c HN 0.750 nan 8.230 nan 0.000 0.774 160 T N 0.807 115.390 114.554 0.050 0.000 2.668 160 T HA -0.172 4.166 4.350 -0.021 0.000 0.262 160 T C 1.854 176.570 174.700 0.027 0.000 1.045 160 T CA 2.289 64.409 62.100 0.034 0.000 1.152 160 T CB -0.331 68.554 68.868 0.029 0.000 0.864 160 T HN 0.921 nan 8.240 nan 0.000 0.419 161 T N -0.539 114.030 114.554 0.024 0.000 3.025 161 T HA 0.185 4.522 4.350 -0.021 0.000 0.270 161 T C 1.865 176.578 174.700 0.023 0.000 1.126 161 T CA 1.343 63.454 62.100 0.018 0.000 1.105 161 T CB -0.649 68.227 68.868 0.013 0.000 0.884 161 T HN 0.676 nan 8.240 nan 0.000 0.522 162 G N 2.142 110.961 108.800 0.032 0.000 2.195 162 G HA2 -0.283 3.664 3.960 -0.021 0.000 0.246 162 G HA3 -0.283 3.664 3.960 -0.021 0.000 0.246 162 G C 0.472 175.398 174.900 0.044 0.000 0.984 162 G CA 0.336 45.456 45.100 0.034 0.000 0.633 162 G HN 0.854 nan 8.290 nan 0.000 0.525 163 K N 0.063 120.491 120.400 0.047 0.000 2.726 163 K HA 0.508 4.815 4.320 -0.021 0.000 0.209 163 K C 1.027 177.672 176.600 0.074 0.000 1.082 163 K CA -0.016 56.304 56.287 0.054 0.000 1.081 163 K CB -0.334 32.187 32.500 0.035 0.000 0.830 163 K HN 0.758 nan 8.250 nan 0.000 0.470 164 c N -0.060 118.604 118.600 0.107 0.000 2.689 164 c HA 0.712 5.270 4.570 -0.021 0.000 0.409 164 c C 0.949 175.146 174.090 0.178 0.000 1.293 164 c CA -0.376 56.029 56.329 0.126 0.000 2.136 164 c CB 0.124 42.739 42.510 0.174 0.000 2.719 164 c HN 0.554 nan 8.230 nan 0.000 0.644 165 G N 2.011 110.847 108.800 0.060 0.000 2.735 165 G HA2 0.804 4.751 3.960 -0.021 0.000 0.301 165 G HA3 0.804 4.751 3.960 -0.021 0.000 0.301 165 G C -2.867 171.788 174.900 -0.408 0.000 1.279 165 G CA -1.176 43.913 45.100 -0.018 0.000 1.019 165 G HN 0.738 nan 8.290 nan 0.000 0.497 166 P HA 0.296 nan 4.420 nan 0.000 0.272 166 P C -0.100 177.041 177.300 -0.266 0.000 1.240 166 P CA 0.028 62.733 63.100 -0.659 0.000 0.791 166 P CB 1.162 32.693 31.700 -0.280 0.000 0.978 167 T N -3.671 110.796 114.554 -0.145 0.000 2.865 167 T HA 0.282 4.620 4.350 -0.021 0.000 0.294 167 T C 1.000 175.707 174.700 0.011 0.000 1.119 167 T CA -0.716 61.388 62.100 0.006 0.000 1.007 167 T CB 1.364 70.372 68.868 0.234 0.000 1.225 167 T HN 0.303 nan 8.240 nan 0.000 0.515 168 E N -0.170 119.991 120.200 -0.065 0.000 2.070 168 E HA -0.180 4.158 4.350 -0.021 0.000 0.197 168 E C 1.437 178.001 176.600 -0.060 0.000 1.004 168 E CA 1.839 58.153 56.400 -0.143 0.000 0.805 168 E CB -0.312 29.185 29.700 -0.340 0.000 0.744 168 E HN 0.691 nan 8.360 nan 0.000 0.451 169 Y N 0.818 121.186 120.300 0.112 0.000 2.163 169 Y HA -0.194 4.343 4.550 -0.021 0.000 0.288 169 Y C 2.948 179.062 175.900 0.357 0.000 1.136 169 Y CA 1.295 59.498 58.100 0.171 0.000 1.147 169 Y CB -0.973 37.521 38.460 0.058 0.000 0.987 169 Y HN 0.080 nan 8.280 nan 0.000 0.509 170 S N 0.495 116.449 115.700 0.422 0.000 2.370 170 S HA -0.231 4.226 4.470 -0.021 0.000 0.226 170 S C 2.007 176.816 174.600 0.349 0.000 1.033 170 S CA 1.281 59.721 58.200 0.400 0.000 1.011 170 S CB -0.530 62.790 63.200 0.199 0.000 0.852 170 S HN 0.430 nan 8.310 nan 0.000 0.457 171 R N -0.158 120.473 120.500 0.218 0.000 2.120 171 R HA 0.014 4.341 4.340 -0.021 0.000 0.234 171 R C 2.126 178.520 176.300 0.156 0.000 1.123 171 R CA 1.456 57.648 56.100 0.153 0.000 0.975 171 R CB -0.572 29.778 30.300 0.084 0.000 0.866 171 R HN 0.608 nan 8.270 nan 0.000 0.446 172 F N 0.787 120.778 119.950 0.069 0.000 2.075 172 F HA -0.198 4.318 4.527 -0.019 0.000 0.297 172 F C 1.635 177.395 175.800 -0.066 0.000 1.113 172 F CA 1.402 59.377 58.000 -0.042 0.000 1.218 172 F CB -0.460 38.464 39.000 -0.127 0.000 0.984 172 F HN -0.172 nan 8.300 nan 0.000 0.472 173 F N 0.847 120.679 119.950 -0.197 0.000 2.126 173 F HA -0.168 4.346 4.527 -0.021 0.000 0.299 173 F C 2.417 178.094 175.800 -0.206 0.000 1.096 173 F CA 1.882 59.711 58.000 -0.286 0.000 1.255 173 F CB -0.847 38.179 39.000 0.043 0.000 0.997 173 F HN -0.050 nan 8.300 nan 0.000 0.479 174 K N 0.561 121.031 120.400 0.117 0.000 2.148 174 K HA -0.126 4.181 4.320 -0.021 0.000 0.204 174 K C 2.162 178.749 176.600 -0.021 0.000 1.050 174 K CA 1.069 57.398 56.287 0.071 0.000 0.942 174 K CB -0.232 32.340 32.500 0.120 0.000 0.724 174 K HN 0.111 nan 8.250 nan 0.000 0.446 175 R N -0.321 120.130 120.500 -0.081 0.000 2.062 175 R HA -0.011 4.316 4.340 -0.021 0.000 0.229 175 R C 1.847 178.055 176.300 -0.152 0.000 1.128 175 R CA 1.035 57.078 56.100 -0.096 0.000 0.960 175 R CB -0.176 30.076 30.300 -0.080 0.000 0.855 175 R HN 0.132 nan 8.270 nan 0.000 0.432 176 L N 0.053 121.092 121.223 -0.307 0.000 2.093 176 L HA -0.078 4.249 4.340 -0.021 0.000 0.208 176 L C 0.550 177.320 176.870 -0.166 0.000 1.085 176 L CA 1.047 55.700 54.840 -0.311 0.000 0.755 176 L CB -0.232 41.464 42.059 -0.604 0.000 0.904 176 L HN 0.344 nan 8.230 nan 0.000 0.435 177 c N -0.093 118.441 118.600 -0.110 0.000 3.164 177 c HA 0.260 4.818 4.570 -0.021 0.000 0.250 177 c C -1.065 173.035 174.090 0.017 0.000 1.151 177 c CA -0.787 55.538 56.329 -0.006 0.000 1.449 177 c CB 0.864 43.414 42.510 0.065 0.000 1.825 177 c HN 0.143 nan 8.230 nan 0.000 0.478 178 P HA -0.092 nan 4.420 nan 0.000 0.219 178 P C 0.677 177.971 177.300 -0.011 0.000 1.146 178 P CA 1.552 64.650 63.100 -0.003 0.000 0.808 178 P CB 0.194 31.890 31.700 -0.007 0.000 0.779 179 D N -1.278 119.127 120.400 0.009 0.000 2.358 179 D HA 0.273 4.901 4.640 -0.021 0.000 0.224 179 D C 0.448 176.762 176.300 0.023 0.000 1.123 179 D CA 0.171 54.173 54.000 0.003 0.000 0.833 179 D CB 0.167 40.985 40.800 0.029 0.000 0.946 179 D HN 0.084 nan 8.370 nan 0.000 0.505 180 A N -0.025 122.817 122.820 0.036 0.000 2.401 180 A HA 0.562 4.870 4.320 -0.021 0.000 0.310 180 A C -0.652 176.962 177.584 0.049 0.000 1.075 180 A CA -0.652 51.446 52.037 0.101 0.000 0.746 180 A CB 0.987 20.100 19.000 0.189 0.000 1.277 180 A HN -0.044 nan 8.150 nan 0.000 0.425 181 F N 1.652 121.628 119.950 0.043 0.000 2.578 181 F HA 0.138 4.652 4.527 -0.022 0.000 0.381 181 F C 1.815 177.625 175.800 0.017 0.000 1.069 181 F CA 1.467 59.468 58.000 0.002 0.000 1.231 181 F CB 1.034 40.011 39.000 -0.039 0.000 1.086 181 F HN 0.646 nan 8.300 nan 0.000 0.564 182 S N 2.679 118.504 115.700 0.208 0.000 2.505 182 S HA 0.181 4.639 4.470 -0.021 0.000 0.216 182 S C -0.422 174.372 174.600 0.322 0.000 1.018 182 S CA 0.000 58.342 58.200 0.236 0.000 0.911 182 S CB -0.121 63.276 63.200 0.328 0.000 0.818 182 S HN 0.617 nan 8.310 nan 0.000 0.497 183 Y N -2.696 117.686 120.300 0.136 0.000 2.689 183 Y HA 0.701 5.239 4.550 -0.019 0.000 0.333 183 Y C 0.641 176.630 175.900 0.149 0.000 1.208 183 Y CA -1.631 56.541 58.100 0.121 0.000 1.055 183 Y CB 0.542 39.087 38.460 0.143 0.000 1.304 183 Y HN -0.251 nan 8.280 nan 0.000 0.455 184 V N 1.190 121.152 119.914 0.079 0.000 2.282 184 V HA -0.278 3.830 4.120 -0.021 0.000 0.249 184 V C 1.695 177.693 176.094 -0.160 0.000 1.057 184 V CA 2.427 64.703 62.300 -0.041 0.000 1.032 184 V CB -0.594 31.241 31.823 0.021 0.000 0.645 184 V HN 0.779 nan 8.190 nan 0.000 0.447 185 L N 0.274 121.308 121.223 -0.314 0.000 2.737 185 L HA 0.205 4.533 4.340 -0.021 0.000 0.236 185 L C 0.491 176.971 176.870 -0.649 0.000 1.219 185 L CA -0.296 54.356 54.840 -0.314 0.000 1.021 185 L CB -0.370 41.689 42.059 0.001 0.000 1.291 185 L HN 0.297 nan 8.230 nan 0.000 0.470 186 D N 1.830 121.665 120.400 -0.943 0.000 2.400 186 D HA -0.058 4.570 4.640 -0.021 0.000 0.238 186 D C 0.320 176.481 176.300 -0.231 0.000 1.157 186 D CA 0.047 53.659 54.000 -0.647 0.000 0.889 186 D CB 0.865 41.440 40.800 -0.374 0.000 1.199 186 D HN -0.034 nan 8.370 nan 0.000 0.436 187 K N 3.349 123.662 120.400 -0.145 0.000 2.430 187 K HA 0.098 4.405 4.320 -0.021 0.000 0.280 187 K C -2.234 174.213 176.600 -0.256 0.000 1.063 187 K CA -0.998 55.221 56.287 -0.115 0.000 1.071 187 K CB 0.258 32.721 32.500 -0.060 0.000 0.899 187 K HN 0.193 nan 8.250 nan 0.000 0.473 188 P HA -0.024 nan 4.420 nan 0.000 0.266 188 P C -0.436 176.665 177.300 -0.331 0.000 1.195 188 P CA 0.000 62.932 63.100 -0.280 0.000 0.768 188 P CB 0.766 32.530 31.700 0.107 0.000 0.838 189 T N -2.493 111.756 114.554 -0.508 0.000 3.296 189 T HA 0.155 4.492 4.350 -0.021 0.000 0.285 189 T C 0.268 174.968 174.700 0.001 0.000 1.014 189 T CA -0.369 61.590 62.100 -0.235 0.000 0.920 189 T CB -0.821 67.870 68.868 -0.296 0.000 1.143 189 T HN 0.165 nan 8.240 nan 0.000 0.522 190 T N 2.505 117.138 114.554 0.133 0.000 2.884 190 T HA 0.458 4.796 4.350 -0.021 0.000 0.298 190 T C 0.082 174.881 174.700 0.166 0.000 0.998 190 T CA -0.276 61.967 62.100 0.238 0.000 1.124 190 T CB 1.275 70.331 68.868 0.314 0.000 0.931 190 T HN 0.165 nan 8.240 nan 0.000 0.531 191 V N 3.782 123.778 119.914 0.137 0.000 2.435 191 V HA 0.318 4.426 4.120 -0.021 0.000 0.290 191 V C 0.534 176.663 176.094 0.058 0.000 1.030 191 V CA -0.821 61.521 62.300 0.071 0.000 0.881 191 V CB 1.804 33.628 31.823 0.002 0.000 0.983 191 V HN 0.964 nan 8.190 nan 0.000 0.445 192 T N 4.202 118.764 114.554 0.014 0.000 2.749 192 T HA 0.356 4.693 4.350 -0.021 0.000 0.295 192 T C -0.139 174.462 174.700 -0.164 0.000 0.936 192 T CA -0.139 61.855 62.100 -0.176 0.000 1.060 192 T CB 0.315 69.131 68.868 -0.087 0.000 0.904 192 T HN 0.728 nan 8.240 nan 0.000 0.500 193 c N 5.064 123.534 118.600 -0.217 0.000 2.562 193 c HA 0.583 5.140 4.570 -0.021 0.000 0.332 193 c C -2.199 171.806 174.090 -0.141 0.000 1.201 193 c CA -1.888 54.364 56.329 -0.128 0.000 1.803 193 c CB 1.356 43.846 42.510 -0.035 0.000 2.328 193 c HN 0.596 nan 8.230 nan 0.000 0.500 194 P HA 0.143 nan 4.420 nan 0.000 0.266 194 P C 0.069 177.326 177.300 -0.071 0.000 1.195 194 P CA 0.626 63.673 63.100 -0.089 0.000 0.768 194 P CB 0.271 31.917 31.700 -0.090 0.000 0.838 195 G N 1.587 110.361 108.800 -0.043 0.000 2.391 195 G HA2 0.164 4.111 3.960 -0.021 0.000 0.234 195 G HA3 0.164 4.111 3.960 -0.021 0.000 0.234 195 G C 0.216 175.108 174.900 -0.014 0.000 1.284 195 G CA 0.026 45.123 45.100 -0.006 0.000 0.873 195 G HN 0.565 nan 8.290 nan 0.000 0.549 196 S N -0.130 115.581 115.700 0.017 0.000 3.635 196 S HA -0.198 4.260 4.470 -0.021 0.000 0.328 196 S C 1.070 175.612 174.600 -0.097 0.000 1.135 196 S CA 0.747 58.943 58.200 -0.006 0.000 0.942 196 S CB -1.700 61.493 63.200 -0.012 0.000 0.930 196 S HN 0.944 nan 8.310 nan 0.000 0.512 197 S N 2.117 117.723 115.700 -0.157 0.000 2.580 197 S HA 0.334 4.791 4.470 -0.021 0.000 0.266 197 S C 0.646 174.845 174.600 -0.668 0.000 1.354 197 S CA -0.396 57.547 58.200 -0.428 0.000 1.008 197 S CB 0.346 63.208 63.200 -0.563 0.000 0.898 197 S HN 0.498 nan 8.310 nan 0.000 0.555 198 N N -0.056 118.160 118.700 -0.807 0.000 2.404 198 N HA 0.566 5.294 4.740 -0.021 0.000 0.297 198 N C -1.491 173.353 175.510 -1.109 0.000 1.163 198 N CA -0.317 52.259 53.050 -0.791 0.000 0.864 198 N CB 1.157 39.401 38.487 -0.405 0.000 1.247 198 N HN 0.490 nan 8.380 nan 0.000 0.510 199 Y N -0.571 119.384 120.300 -0.575 0.000 2.581 199 Y HA 0.481 5.018 4.550 -0.022 0.000 0.345 199 Y C 0.070 175.804 175.900 -0.276 0.000 1.036 199 Y CA -0.984 56.834 58.100 -0.470 0.000 1.042 199 Y CB 1.988 40.042 38.460 -0.677 0.000 1.289 199 Y HN 0.252 nan 8.280 nan 0.000 0.471 200 R N 1.147 121.698 120.500 0.084 0.000 2.513 200 R HA 0.771 5.098 4.340 -0.021 0.000 0.301 200 R C -2.259 174.122 176.300 0.134 0.000 0.968 200 R CA -0.642 55.493 56.100 0.059 0.000 0.872 200 R CB 1.480 31.780 30.300 -0.000 0.000 1.177 200 R HN 0.581 nan 8.270 nan 0.000 0.444 201 V N 3.964 123.879 119.914 0.002 0.000 2.350 201 V HA 0.345 4.452 4.120 -0.021 0.000 0.276 201 V C -0.306 175.582 176.094 -0.343 0.000 1.028 201 V CA -0.397 61.804 62.300 -0.166 0.000 0.860 201 V CB 1.670 33.285 31.823 -0.348 0.000 0.990 201 V HN 0.805 nan 8.190 nan 0.000 0.453 202 T N 5.931 120.325 114.554 -0.268 0.000 2.770 202 T HA 0.598 4.936 4.350 -0.021 0.000 0.283 202 T C -0.486 174.062 174.700 -0.254 0.000 0.988 202 T CA -0.199 61.752 62.100 -0.249 0.000 0.957 202 T CB 0.564 69.391 68.868 -0.068 0.000 0.930 202 T HN 0.242 nan 8.240 nan 0.000 0.443 203 F N 1.003 120.969 119.950 0.027 0.000 2.384 203 F HA 0.335 4.851 4.527 -0.018 0.000 0.338 203 F C 1.250 177.046 175.800 -0.006 0.000 1.103 203 F CA -1.406 56.603 58.000 0.014 0.000 1.157 203 F CB 0.049 39.044 39.000 -0.010 0.000 1.167 203 F HN 0.684 nan 8.300 nan 0.000 0.529 204 c N 3.324 122.051 118.600 0.212 0.000 3.896 204 c HA -0.133 4.424 4.570 -0.021 0.000 0.300 204 c C -0.878 173.267 174.090 0.092 0.000 1.322 204 c CA -0.590 55.816 56.329 0.128 0.000 2.130 204 c CB -2.290 40.242 42.510 0.038 0.000 1.363 204 c HN 0.684 nan 8.230 nan 0.000 0.642 205 P HA -0.114 nan 4.420 nan 0.000 0.223 205 P C 1.354 178.692 177.300 0.063 0.000 1.151 205 P CA 2.417 65.558 63.100 0.069 0.000 0.787 205 P CB -0.025 31.721 31.700 0.077 0.000 0.788 206 T N -2.915 111.685 114.554 0.077 0.000 2.898 206 T HA 0.424 4.761 4.350 -0.021 0.000 0.241 206 T C 1.119 175.852 174.700 0.054 0.000 1.024 206 T CA 0.615 62.752 62.100 0.062 0.000 1.174 206 T CB -1.080 67.828 68.868 0.065 0.000 0.873 206 T HN 0.313 nan 8.240 nan 0.000 0.422 207 A N 0.000 122.859 122.820 0.065 0.000 2.254 207 A HA 0.000 4.308 4.320 -0.021 0.000 0.244 207 A CA 0.000 52.069 52.037 0.052 0.000 0.836 207 A CB 0.000 19.017 19.000 0.028 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486