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 2hzm_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKSAVIFVER ATPATLTELK DALSNSILSV RDPWSIDFRT YRCSIKNLXX DATA SEQUENCE XXSKLMYSIT FHHHGRQTVL IKDNSAMVTT AAAADIPPAL VFNGSSTGVP DATA SEQUENCE ESIDTILSSK LSNIWMQRQL IKGDAGETLI LDGLTVRLVN LFSSTGFKGL DATA SEQUENCE LIELQADEAG EFETKIAGIE GHLAEIRAKE YKTSSDSLGP DTSNEICDLA DATA SEQUENCE YQYVRALEL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.646 174.900 -0.422 0.000 0.946 2 G CA 0.000 44.961 45.100 -0.232 0.000 0.502 3 K N 0.414 120.529 120.400 -0.475 0.000 2.413 3 K HA 0.296 4.616 4.320 0.000 0.000 0.204 3 K C 0.722 176.915 176.600 -0.680 0.000 1.041 3 K CA 0.165 56.146 56.287 -0.511 0.000 1.082 3 K CB 1.158 33.546 32.500 -0.188 0.000 0.871 3 K HN 0.633 nan 8.250 nan 0.000 0.535 4 S N -0.228 114.975 115.700 -0.829 0.000 2.651 4 S HA 0.865 5.335 4.470 0.000 0.000 0.279 4 S C -1.319 173.140 174.600 -0.235 0.000 1.148 4 S CA -0.769 57.197 58.200 -0.391 0.000 0.837 4 S CB 2.564 65.673 63.200 -0.152 0.000 1.138 4 S HN 0.082 nan 8.310 nan 0.000 0.478 5 A N 0.328 123.210 122.820 0.103 0.000 2.599 5 A HA 0.700 5.020 4.320 0.000 0.000 0.294 5 A C -1.684 175.917 177.584 0.029 0.000 1.055 5 A CA -0.641 51.475 52.037 0.132 0.000 0.683 5 A CB 1.138 20.364 19.000 0.377 0.000 1.278 5 A HN 1.338 nan 8.150 nan 0.000 0.412 6 V N 1.871 121.749 119.914 -0.060 0.000 2.604 6 V HA 0.579 4.699 4.120 0.000 0.000 0.305 6 V C -0.562 175.509 176.094 -0.038 0.000 1.043 6 V CA -0.296 61.912 62.300 -0.154 0.000 0.888 6 V CB 1.635 33.195 31.823 -0.439 0.000 0.995 6 V HN 0.696 nan 8.190 nan 0.000 0.429 7 I N 4.760 125.336 120.570 0.010 0.000 2.406 7 I HA 0.450 4.620 4.170 0.000 0.000 0.290 7 I C -1.211 174.995 176.117 0.149 0.000 0.999 7 I CA -0.457 60.878 61.300 0.058 0.000 1.124 7 I CB 1.827 39.801 38.000 -0.042 0.000 1.289 7 I HN 0.534 nan 8.210 nan 0.000 0.441 8 F N 7.615 127.567 119.950 0.003 0.000 2.444 8 F HA 0.572 5.099 4.527 0.000 0.000 0.342 8 F C -0.759 175.064 175.800 0.038 0.000 1.121 8 F CA -0.893 57.104 58.000 -0.004 0.000 0.997 8 F CB 1.367 40.337 39.000 -0.051 0.000 1.130 8 F HN 0.045 nan 8.300 nan 0.000 0.454 9 V N 7.589 127.195 119.914 -0.512 0.000 2.277 9 V HA 0.190 4.310 4.120 0.000 0.000 0.269 9 V C 0.868 176.490 176.094 -0.787 0.000 1.036 9 V CA -0.250 61.785 62.300 -0.442 0.000 0.821 9 V CB 0.823 32.550 31.823 -0.159 0.000 1.052 9 V HN 0.943 nan 8.190 nan 0.000 0.462 10 E N 3.425 123.129 120.200 -0.827 0.000 2.072 10 E HA -0.013 4.337 4.350 0.000 0.000 0.190 10 E C 0.724 177.163 176.600 -0.268 0.000 0.982 10 E CA 0.429 56.448 56.400 -0.635 0.000 0.803 10 E CB 0.325 29.806 29.700 -0.363 0.000 0.755 10 E HN 0.466 nan 8.360 nan 0.000 0.453 11 R N 0.928 121.332 120.500 -0.161 0.000 2.893 11 R HA 0.343 4.684 4.340 0.000 0.000 0.243 11 R C -0.594 175.695 176.300 -0.019 0.000 1.481 11 R CA 0.037 56.100 56.100 -0.061 0.000 1.250 11 R CB 0.292 30.568 30.300 -0.040 0.000 1.213 11 R HN 0.070 nan 8.270 nan 0.000 0.609 12 A N 0.576 123.421 122.820 0.041 0.000 2.581 12 A HA 0.687 5.008 4.320 0.000 0.000 0.290 12 A C -0.411 177.306 177.584 0.221 0.000 1.119 12 A CA -0.607 51.494 52.037 0.107 0.000 0.670 12 A CB 1.649 20.719 19.000 0.118 0.000 1.280 12 A HN 0.435 nan 8.150 nan 0.000 0.425 13 T N -2.600 111.966 114.554 0.021 0.000 2.907 13 T HA 0.690 5.040 4.350 0.000 0.000 0.290 13 T C -2.486 171.752 174.700 -0.770 0.000 1.066 13 T CA -1.722 60.199 62.100 -0.299 0.000 1.012 13 T CB 1.537 70.292 68.868 -0.188 0.000 1.184 13 T HN 0.173 nan 8.240 nan 0.000 0.522 14 P HA -0.004 nan 4.420 nan 0.000 0.218 14 P C 1.414 178.508 177.300 -0.344 0.000 1.146 14 P CA 1.284 63.841 63.100 -0.905 0.000 0.813 14 P CB -0.229 31.140 31.700 -0.552 0.000 0.778 15 A N -1.208 121.464 122.820 -0.247 0.000 2.066 15 A HA -0.096 4.224 4.320 0.000 0.000 0.218 15 A C 2.064 179.605 177.584 -0.072 0.000 1.157 15 A CA 1.624 53.589 52.037 -0.119 0.000 0.670 15 A CB -1.688 17.257 19.000 -0.091 0.000 0.804 15 A HN 0.140 nan 8.150 nan 0.000 0.453 16 T N 0.466 114.979 114.554 -0.069 0.000 2.778 16 T HA -0.200 4.150 4.350 0.000 0.000 0.269 16 T C 1.767 176.469 174.700 0.003 0.000 1.050 16 T CA 1.473 63.562 62.100 -0.017 0.000 1.137 16 T CB -0.444 68.431 68.868 0.011 0.000 0.860 16 T HN 0.476 nan 8.240 nan 0.000 0.468 17 L N 0.575 121.804 121.223 0.011 0.000 1.994 17 L HA -0.156 4.184 4.340 0.000 0.000 0.208 17 L C 2.589 179.471 176.870 0.021 0.000 1.071 17 L CA 1.586 56.448 54.840 0.037 0.000 0.745 17 L CB -0.719 41.375 42.059 0.058 0.000 0.892 17 L HN 0.182 nan 8.230 nan 0.000 0.431 18 T N -0.557 114.000 114.554 0.004 0.000 2.788 18 T HA -0.199 4.151 4.350 0.000 0.000 0.268 18 T C 1.643 176.341 174.700 -0.004 0.000 1.044 18 T CA 1.683 63.783 62.100 0.001 0.000 1.139 18 T CB -0.176 68.687 68.868 -0.008 0.000 0.867 18 T HN 0.430 nan 8.240 nan 0.000 0.454 19 E N 0.367 120.563 120.200 -0.007 0.000 2.106 19 E HA -0.068 4.282 4.350 0.000 0.000 0.192 19 E C 2.027 178.624 176.600 -0.005 0.000 0.984 19 E CA 0.660 57.057 56.400 -0.005 0.000 0.806 19 E CB -0.166 29.531 29.700 -0.004 0.000 0.750 19 E HN 0.220 nan 8.360 nan 0.000 0.458 20 L N 1.448 122.669 121.223 -0.004 0.000 2.072 20 L HA -0.133 4.207 4.340 0.000 0.000 0.205 20 L C 2.116 178.962 176.870 -0.040 0.000 1.079 20 L CA 1.820 56.650 54.840 -0.016 0.000 0.752 20 L CB -0.252 41.804 42.059 -0.005 0.000 0.906 20 L HN -0.108 nan 8.230 nan 0.000 0.436 21 K N -0.818 119.572 120.400 -0.017 0.000 2.097 21 K HA -0.185 4.135 4.320 0.000 0.000 0.206 21 K C 1.654 178.231 176.600 -0.037 0.000 1.049 21 K CA 1.699 57.974 56.287 -0.020 0.000 0.933 21 K CB -0.128 32.377 32.500 0.009 0.000 0.717 21 K HN 0.351 nan 8.250 nan 0.000 0.442 22 D N 0.566 120.949 120.400 -0.027 0.000 2.097 22 D HA -0.122 4.518 4.640 0.000 0.000 0.197 22 D C 1.767 178.044 176.300 -0.039 0.000 0.984 22 D CA 1.471 55.456 54.000 -0.024 0.000 0.826 22 D CB -0.270 40.523 40.800 -0.011 0.000 0.973 22 D HN 0.370 nan 8.370 nan 0.000 0.460 23 A N -0.052 122.739 122.820 -0.048 0.000 2.125 23 A HA -0.093 4.227 4.320 0.000 0.000 0.219 23 A C 1.924 179.382 177.584 -0.210 0.000 1.156 23 A CA 0.843 52.848 52.037 -0.053 0.000 0.671 23 A CB -0.179 18.825 19.000 0.006 0.000 0.794 23 A HN 0.148 nan 8.150 nan 0.000 0.459 24 L N -0.587 120.494 121.223 -0.236 0.000 2.575 24 L HA 0.053 4.393 4.340 0.000 0.000 0.228 24 L C 2.589 179.374 176.870 -0.141 0.000 1.075 24 L CA 1.568 56.224 54.840 -0.307 0.000 0.867 24 L CB -0.248 41.659 42.059 -0.253 0.000 1.097 24 L HN 0.488 nan 8.230 nan 0.000 0.485 25 S N -0.802 114.849 115.700 -0.082 0.000 2.402 25 S HA -0.283 4.187 4.470 0.000 0.000 0.233 25 S C 1.838 176.422 174.600 -0.026 0.000 1.030 25 S CA 1.743 59.919 58.200 -0.040 0.000 1.003 25 S CB -0.887 62.300 63.200 -0.022 0.000 0.813 25 S HN 0.606 nan 8.310 nan 0.000 0.477 26 N N 1.043 119.729 118.700 -0.024 0.000 2.381 26 N HA -0.036 4.704 4.740 0.000 0.000 0.182 26 N C 0.774 176.281 175.510 -0.005 0.000 1.025 26 N CA 1.261 54.307 53.050 -0.007 0.000 0.888 26 N CB -0.177 38.313 38.487 0.005 0.000 0.965 26 N HN 0.490 nan 8.380 nan 0.000 0.438 27 S N 0.261 115.951 115.700 -0.016 0.000 2.556 27 S HA 0.272 4.742 4.470 0.000 0.000 0.216 27 S C 0.680 175.274 174.600 -0.011 0.000 0.970 27 S CA -0.382 57.812 58.200 -0.010 0.000 0.912 27 S CB 0.419 63.612 63.200 -0.011 0.000 0.790 27 S HN 0.233 nan 8.310 nan 0.000 0.504 28 I N 2.653 123.215 120.570 -0.012 0.000 2.494 28 I HA 0.039 4.209 4.170 0.000 0.000 0.289 28 I C 1.024 177.144 176.117 0.004 0.000 1.106 28 I CA 0.082 61.380 61.300 -0.004 0.000 1.369 28 I CB 0.655 38.655 38.000 -0.001 0.000 1.410 28 I HN 0.211 nan 8.210 nan 0.000 0.523 29 L N 4.303 125.530 121.223 0.007 0.000 2.162 29 L HA 0.085 4.425 4.340 0.000 0.000 0.205 29 L C 0.985 177.863 176.870 0.013 0.000 1.086 29 L CA 0.842 55.687 54.840 0.009 0.000 0.778 29 L CB -0.161 41.903 42.059 0.008 0.000 0.928 29 L HN 0.558 nan 8.230 nan 0.000 0.446 30 S N -1.567 114.143 115.700 0.017 0.000 2.547 30 S HA 0.542 5.012 4.470 0.000 0.000 0.270 30 S C -1.264 173.356 174.600 0.034 0.000 1.150 30 S CA -0.504 57.711 58.200 0.024 0.000 0.850 30 S CB 2.136 65.350 63.200 0.023 0.000 1.118 30 S HN -0.210 nan 8.310 nan 0.000 0.461 31 V N 4.103 124.042 119.914 0.043 0.000 2.444 31 V HA 0.567 4.687 4.120 0.000 0.000 0.294 31 V C 0.341 176.479 176.094 0.074 0.000 1.022 31 V CA -0.565 61.770 62.300 0.060 0.000 0.850 31 V CB 1.565 33.422 31.823 0.056 0.000 0.992 31 V HN 0.849 nan 8.190 nan 0.000 0.426 32 R N 1.709 122.267 120.500 0.096 0.000 2.596 32 R HA 0.466 4.806 4.340 0.000 0.000 0.216 32 R C -0.789 175.599 176.300 0.147 0.000 1.348 32 R CA -0.951 55.219 56.100 0.118 0.000 1.009 32 R CB 0.459 30.832 30.300 0.121 0.000 1.947 32 R HN 0.598 nan 8.270 nan 0.000 0.526 33 D N 1.518 122.024 120.400 0.176 0.000 2.304 33 D HA 0.215 4.855 4.640 0.000 0.000 0.247 33 D C -2.234 174.197 176.300 0.217 0.000 1.089 33 D CA -1.428 52.671 54.000 0.164 0.000 0.910 33 D CB 0.507 41.388 40.800 0.135 0.000 1.199 33 D HN 0.085 nan 8.370 nan 0.000 0.426 34 P HA 0.054 nan 4.420 nan 0.000 0.267 34 P C -0.408 177.009 177.300 0.196 0.000 1.201 34 P CA -0.045 63.138 63.100 0.138 0.000 0.775 34 P CB 0.337 32.052 31.700 0.024 0.000 0.854 35 W N -0.210 121.066 121.300 -0.039 0.000 3.038 35 W HA 0.690 5.350 4.660 0.000 0.000 0.347 35 W C -1.299 175.129 176.519 -0.151 0.000 1.219 35 W CA -0.953 56.307 57.345 -0.143 0.000 1.142 35 W CB 0.383 29.715 29.460 -0.213 0.000 1.484 35 W HN 0.459 nan 8.180 nan 0.000 0.586 36 S N 0.607 116.217 115.700 -0.150 0.000 2.671 36 S HA 0.862 5.332 4.470 0.000 0.000 0.277 36 S C -1.431 173.071 174.600 -0.163 0.000 1.165 36 S CA -0.924 57.029 58.200 -0.411 0.000 0.822 36 S CB 2.755 65.630 63.200 -0.541 0.000 1.150 36 S HN 0.828 nan 8.310 nan 0.000 0.479 37 I N 0.167 120.561 120.570 -0.293 0.000 2.841 37 I HA 0.504 4.674 4.170 0.000 0.000 0.298 37 I C -2.278 173.545 176.117 -0.490 0.000 1.304 37 I CA -0.474 60.631 61.300 -0.324 0.000 1.019 37 I CB 2.089 39.895 38.000 -0.324 0.000 1.282 37 I HN 0.719 nan 8.210 nan 0.000 0.432 38 D N 6.765 126.800 120.400 -0.607 0.000 2.629 38 D HA 0.397 5.037 4.640 0.000 0.000 0.250 38 D C -1.437 174.426 176.300 -0.727 0.000 1.126 38 D CA 0.107 53.822 54.000 -0.476 0.000 0.852 38 D CB 1.946 42.631 40.800 -0.191 0.000 1.335 38 D HN 0.183 nan 8.370 nan 0.000 0.518 39 F N 1.477 121.342 119.950 -0.141 0.000 2.375 39 F HA 0.395 4.922 4.527 0.000 0.000 0.361 39 F C 0.888 176.641 175.800 -0.079 0.000 1.117 39 F CA -0.740 57.186 58.000 -0.123 0.000 1.037 39 F CB 1.314 40.232 39.000 -0.138 0.000 1.192 39 F HN -0.126 nan 8.300 nan 0.000 0.452 40 R N 1.353 121.886 120.500 0.055 0.000 2.532 40 R HA 0.678 5.018 4.340 0.000 0.000 0.295 40 R C -0.777 175.516 176.300 -0.011 0.000 0.968 40 R CA -0.733 55.328 56.100 -0.065 0.000 0.916 40 R CB 2.079 32.255 30.300 -0.207 0.000 1.124 40 R HN 0.474 nan 8.270 nan 0.000 0.463 41 T N 2.793 117.286 114.554 -0.102 0.000 2.792 41 T HA 0.400 4.750 4.350 0.000 0.000 0.280 41 T C -1.166 173.416 174.700 -0.198 0.000 0.990 41 T CA -0.496 61.578 62.100 -0.042 0.000 0.960 41 T CB 0.593 69.506 68.868 0.074 0.000 0.939 41 T HN 0.297 nan 8.240 nan 0.000 0.439 42 Y N 1.530 121.795 120.300 -0.059 0.000 2.393 42 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 42 Y C 0.513 176.501 175.900 0.146 0.000 0.988 42 Y CA -1.115 57.019 58.100 0.057 0.000 1.078 42 Y CB 1.631 40.117 38.460 0.044 0.000 1.203 42 Y HN 0.409 nan 8.280 nan 0.000 0.453 43 R N 2.375 123.089 120.500 0.357 0.000 2.445 43 R HA 0.577 4.917 4.340 0.000 0.000 0.308 43 R C -1.214 175.196 176.300 0.183 0.000 0.961 43 R CA -0.573 55.669 56.100 0.236 0.000 0.862 43 R CB 1.069 31.432 30.300 0.105 0.000 1.144 43 R HN 0.891 nan 8.270 nan 0.000 0.447 44 C N 3.115 122.394 119.300 -0.036 0.000 2.527 44 C HA 0.236 4.696 4.460 0.000 0.000 0.396 44 C C 1.398 176.208 174.990 -0.300 0.000 1.289 44 C CA -0.219 58.468 59.018 -0.552 0.000 2.047 44 C CB 0.621 27.835 27.740 -0.876 0.000 2.568 44 C HN 1.008 nan 8.230 nan 0.000 0.573 45 S N 3.800 119.313 115.700 -0.311 0.000 2.446 45 S HA 0.044 4.514 4.470 0.000 0.000 0.225 45 S C 0.599 175.096 174.600 -0.172 0.000 1.016 45 S CA 0.042 58.134 58.200 -0.180 0.000 0.943 45 S CB -0.300 62.815 63.200 -0.142 0.000 0.786 45 S HN 0.753 nan 8.310 nan 0.000 0.508 46 I N 2.881 123.310 120.570 -0.235 0.000 2.919 46 I HA -0.102 4.068 4.170 0.000 0.000 0.303 46 I C 0.661 176.707 176.117 -0.119 0.000 1.221 46 I CA 0.413 61.609 61.300 -0.173 0.000 1.444 46 I CB 0.174 38.053 38.000 -0.201 0.000 1.331 46 I HN 0.003 nan 8.210 nan 0.000 0.572 47 K N 5.876 126.226 120.400 -0.084 0.000 2.110 47 K HA 0.119 4.439 4.320 0.000 0.000 0.260 47 K C 0.320 176.890 176.600 -0.049 0.000 1.126 47 K CA -0.133 56.119 56.287 -0.058 0.000 1.005 47 K CB -0.376 32.097 32.500 -0.045 0.000 1.336 47 K HN 0.636 nan 8.250 nan 0.000 0.369 48 N N 1.599 120.270 118.700 -0.048 0.000 6.457 48 N HA -0.268 4.472 4.740 0.000 0.000 0.399 48 N C -0.913 174.577 175.510 -0.033 0.000 0.936 48 N CA 1.275 54.305 53.050 -0.034 0.000 1.608 48 N CB 0.116 38.591 38.487 -0.021 0.000 0.771 48 N HN 0.413 nan 8.380 nan 0.000 0.452 55 K N 3.734 124.186 120.400 0.086 0.000 2.437 55 K HA 0.464 4.784 4.320 0.000 0.000 0.205 55 K C -0.127 176.585 176.600 0.188 0.000 1.026 55 K CA -0.267 56.073 56.287 0.088 0.000 1.153 55 K CB 0.052 32.553 32.500 0.001 0.000 0.863 55 K HN 0.413 nan 8.250 nan 0.000 0.502 56 L N 1.709 123.017 121.223 0.140 0.000 2.329 56 L HA 0.558 4.898 4.340 0.000 0.000 0.279 56 L C -0.767 176.020 176.870 -0.139 0.000 1.014 56 L CA -0.954 53.888 54.840 0.004 0.000 0.814 56 L CB 1.871 43.852 42.059 -0.130 0.000 1.257 56 L HN 0.202 nan 8.230 nan 0.000 0.424 57 M N 2.666 122.110 119.600 -0.260 0.000 2.393 57 M HA 0.486 4.966 4.480 0.000 0.000 0.299 57 M C -1.854 174.212 176.300 -0.391 0.000 1.103 57 M CA -0.400 54.679 55.300 -0.368 0.000 0.910 57 M CB 2.233 34.467 32.600 -0.610 0.000 1.659 57 M HN 0.349 nan 8.290 nan 0.000 0.445 58 Y N 1.255 121.604 120.300 0.082 0.000 2.387 58 Y HA 0.588 5.138 4.550 0.000 0.000 0.336 58 Y C 0.031 175.993 175.900 0.103 0.000 1.067 58 Y CA -0.591 57.577 58.100 0.113 0.000 1.114 58 Y CB 2.092 40.618 38.460 0.110 0.000 1.208 58 Y HN 0.608 nan 8.280 nan 0.000 0.458 59 S N 3.511 119.369 115.700 0.262 0.000 2.756 59 S HA 0.621 5.091 4.470 0.000 0.000 0.303 59 S C -1.346 173.273 174.600 0.032 0.000 1.135 59 S CA -0.510 57.782 58.200 0.155 0.000 1.066 59 S CB -0.135 63.215 63.200 0.250 0.000 1.008 59 S HN 0.517 nan 8.310 nan 0.000 0.482 60 I N 4.489 125.028 120.570 -0.052 0.000 2.330 60 I HA 0.324 4.494 4.170 0.000 0.000 0.289 60 I C 0.187 176.047 176.117 -0.427 0.000 1.001 60 I CA 0.023 61.106 61.300 -0.362 0.000 1.193 60 I CB 1.858 39.613 38.000 -0.407 0.000 1.345 60 I HN 0.463 nan 8.210 nan 0.000 0.461 61 T N 6.574 120.836 114.554 -0.486 0.000 2.758 61 T HA 0.525 4.875 4.350 0.000 0.000 0.285 61 T C -0.435 174.056 174.700 -0.350 0.000 0.981 61 T CA -0.283 61.641 62.100 -0.292 0.000 0.965 61 T CB 0.177 68.948 68.868 -0.162 0.000 0.927 61 T HN 0.056 nan 8.240 nan 0.000 0.448 62 F N 2.567 122.477 119.950 -0.066 0.000 2.420 62 F HA 0.323 4.850 4.527 0.000 0.000 0.342 62 F C 1.214 177.006 175.800 -0.013 0.000 1.113 62 F CA -0.822 57.194 58.000 0.027 0.000 1.059 62 F CB 0.951 40.018 39.000 0.112 0.000 1.128 62 F HN 0.522 nan 8.300 nan 0.000 0.475 63 H N 3.998 123.084 119.070 0.026 0.000 2.661 63 H HA 0.274 4.830 4.556 0.000 0.000 0.290 63 H C -0.808 174.408 175.328 -0.186 0.000 1.082 63 H CA -0.454 55.570 56.048 -0.039 0.000 1.234 63 H CB 0.464 30.187 29.762 -0.066 0.000 1.387 63 H HN 0.565 nan 8.280 nan 0.000 0.476 64 H N 3.558 122.733 119.070 0.174 0.000 2.974 64 H HA 0.072 4.628 4.556 0.000 0.000 0.285 64 H C -0.118 175.239 175.328 0.049 0.000 1.227 64 H CA -0.552 55.532 56.048 0.060 0.000 1.569 64 H CB 0.302 30.109 29.762 0.075 0.000 1.648 64 H HN 0.835 nan 8.280 nan 0.000 0.521 65 H N 1.215 120.401 119.070 0.193 0.000 2.677 65 H HA -0.154 4.402 4.556 0.000 0.000 0.321 65 H C 0.976 176.357 175.328 0.089 0.000 1.171 65 H CA 1.408 57.528 56.048 0.119 0.000 1.139 65 H CB -1.164 28.656 29.762 0.098 0.000 1.515 65 H HN 1.130 nan 8.280 nan 0.000 0.423 66 G N -0.581 108.293 108.800 0.124 0.000 2.423 66 G HA2 0.068 4.028 3.960 0.000 0.000 0.684 66 G HA3 0.068 4.028 3.960 0.000 0.000 0.684 66 G C -0.941 173.966 174.900 0.011 0.000 1.309 66 G CA -0.631 44.508 45.100 0.066 0.000 0.950 66 G HN 0.382 nan 8.290 nan 0.000 0.587 67 R N -0.071 120.394 120.500 -0.058 0.000 2.664 67 R HA 0.772 5.112 4.340 0.000 0.000 0.286 67 R C -0.127 176.155 176.300 -0.030 0.000 0.967 67 R CA -0.727 55.292 56.100 -0.134 0.000 0.933 67 R CB 1.893 32.009 30.300 -0.306 0.000 1.146 67 R HN 0.596 nan 8.270 nan 0.000 0.468 68 Q N 0.559 120.377 119.800 0.030 0.000 2.345 68 Q HA 0.414 4.754 4.340 0.000 0.000 0.275 68 Q C -1.268 174.813 176.000 0.134 0.000 1.063 68 Q CA -0.717 55.138 55.803 0.087 0.000 0.819 68 Q CB 3.258 32.066 28.738 0.116 0.000 1.356 68 Q HN 0.553 nan 8.270 nan 0.000 0.418 69 T N 1.187 115.794 114.554 0.088 0.000 2.841 69 T HA 0.467 4.818 4.350 0.000 0.000 0.285 69 T C -0.602 174.153 174.700 0.091 0.000 0.991 69 T CA -0.468 61.673 62.100 0.067 0.000 0.966 69 T CB 1.366 70.237 68.868 0.005 0.000 0.962 69 T HN 0.244 nan 8.240 nan 0.000 0.438 70 V N 4.147 124.140 119.914 0.131 0.000 2.483 70 V HA 0.493 4.613 4.120 0.000 0.000 0.295 70 V C -0.617 175.532 176.094 0.092 0.000 1.035 70 V CA -0.938 61.442 62.300 0.133 0.000 0.896 70 V CB 1.584 33.547 31.823 0.233 0.000 0.986 70 V HN 0.604 nan 8.190 nan 0.000 0.447 71 L N 5.733 126.987 121.223 0.051 0.000 2.295 71 L HA 0.561 4.901 4.340 0.000 0.000 0.285 71 L C -0.252 176.653 176.870 0.058 0.000 1.035 71 L CA -0.090 54.760 54.840 0.018 0.000 0.806 71 L CB 1.378 43.388 42.059 -0.083 0.000 1.214 71 L HN 0.408 nan 8.230 nan 0.000 0.426 72 I N 4.146 124.788 120.570 0.121 0.000 2.418 72 I HA 0.447 4.617 4.170 0.000 0.000 0.287 72 I C -0.307 175.913 176.117 0.172 0.000 1.008 72 I CA -0.647 60.762 61.300 0.182 0.000 1.104 72 I CB 1.736 39.926 38.000 0.318 0.000 1.264 72 I HN 0.557 nan 8.210 nan 0.000 0.438 73 K N 5.710 126.174 120.400 0.106 0.000 2.550 73 K HA 0.227 4.547 4.320 0.000 0.000 0.252 73 K C -1.085 175.567 176.600 0.088 0.000 0.943 73 K CA -0.430 55.908 56.287 0.085 0.000 0.806 73 K CB 1.496 33.991 32.500 -0.008 0.000 1.289 73 K HN 0.549 nan 8.250 nan 0.000 0.435 74 D N 3.133 123.602 120.400 0.116 0.000 2.704 74 D HA -0.201 4.439 4.640 0.000 0.000 0.232 74 D C -0.738 175.593 176.300 0.052 0.000 1.183 74 D CA 1.542 55.596 54.000 0.091 0.000 0.647 74 D CB -1.081 39.761 40.800 0.071 0.000 1.013 74 D HN 0.900 nan 8.370 nan 0.000 0.415 75 N N -1.326 117.405 118.700 0.052 0.000 2.735 75 N HA -0.217 4.523 4.740 0.000 0.000 0.248 75 N C -1.051 174.391 175.510 -0.114 0.000 1.083 75 N CA 1.559 54.562 53.050 -0.078 0.000 0.703 75 N CB -0.511 37.938 38.487 -0.063 0.000 1.005 75 N HN 0.322 nan 8.380 nan 0.000 0.550 76 S N -1.035 114.633 115.700 -0.053 0.000 2.569 76 S HA 0.923 5.393 4.470 0.000 0.000 0.280 76 S C -0.694 173.896 174.600 -0.017 0.000 1.111 76 S CA -0.192 57.980 58.200 -0.046 0.000 0.887 76 S CB 2.343 65.532 63.200 -0.018 0.000 1.095 76 S HN 0.423 nan 8.310 nan 0.000 0.476 77 A N 2.014 124.825 122.820 -0.016 0.000 2.515 77 A HA 0.876 5.197 4.320 0.000 0.000 0.298 77 A C -1.204 176.383 177.584 0.007 0.000 1.059 77 A CA -0.609 51.438 52.037 0.015 0.000 0.698 77 A CB 1.628 20.651 19.000 0.038 0.000 1.289 77 A HN 0.800 nan 8.150 nan 0.000 0.404 78 M N 2.637 122.244 119.600 0.012 0.000 2.263 78 M HA 0.550 5.030 4.480 0.000 0.000 0.295 78 M C -1.853 174.458 176.300 0.018 0.000 1.028 78 M CA -0.563 54.737 55.300 0.001 0.000 0.921 78 M CB 1.630 34.217 32.600 -0.022 0.000 1.601 78 M HN 0.445 nan 8.290 nan 0.000 0.440 79 V N 3.747 123.673 119.914 0.019 0.000 2.439 79 V HA 0.677 4.797 4.120 0.000 0.000 0.282 79 V C 0.243 176.347 176.094 0.017 0.000 1.039 79 V CA -0.340 61.979 62.300 0.032 0.000 0.913 79 V CB 1.255 33.094 31.823 0.027 0.000 0.983 79 V HN 0.939 nan 8.190 nan 0.000 0.460 80 T N 0.548 115.116 114.554 0.022 0.000 2.883 80 T HA 0.802 5.152 4.350 0.000 0.000 0.296 80 T C -0.559 174.149 174.700 0.014 0.000 1.117 80 T CA -0.684 61.421 62.100 0.009 0.000 1.006 80 T CB 2.246 71.111 68.868 -0.006 0.000 1.191 80 T HN 0.755 nan 8.240 nan 0.000 0.508 81 T N -1.006 113.551 114.554 0.005 0.000 2.840 81 T HA 0.655 5.005 4.350 0.000 0.000 0.317 81 T C -0.527 174.171 174.700 -0.002 0.000 1.401 81 T CA 0.036 62.138 62.100 0.004 0.000 1.028 81 T CB 1.259 70.133 68.868 0.009 0.000 1.317 81 T HN 1.288 nan 8.240 nan 0.000 0.495 82 A N 1.411 124.227 122.820 -0.007 0.000 2.585 82 A HA 0.774 5.094 4.320 0.000 0.000 0.266 82 A C 0.781 178.364 177.584 -0.002 0.000 1.178 82 A CA 0.406 52.440 52.037 -0.006 0.000 0.966 82 A CB -0.031 18.962 19.000 -0.011 0.000 1.170 82 A HN 1.184 nan 8.150 nan 0.000 0.558 83 A N 0.137 122.958 122.820 0.001 0.000 2.366 83 A HA 0.617 4.937 4.320 0.000 0.000 0.272 83 A C 1.486 179.078 177.584 0.014 0.000 1.135 83 A CA 0.285 52.328 52.037 0.010 0.000 0.804 83 A CB 0.302 19.313 19.000 0.017 0.000 1.064 83 A HN 1.222 nan 8.150 nan 0.000 0.499 84 A N 2.946 125.776 122.820 0.016 0.000 1.917 84 A HA 0.011 4.331 4.320 0.000 0.000 0.219 84 A C 2.233 179.827 177.584 0.017 0.000 1.182 84 A CA 2.411 54.458 52.037 0.017 0.000 0.633 84 A CB -0.855 18.156 19.000 0.018 0.000 0.819 84 A HN 1.766 nan 8.150 nan 0.000 0.448 85 A N -1.060 121.772 122.820 0.019 0.000 2.209 85 A HA -0.000 4.320 4.320 0.000 0.000 0.212 85 A C 1.325 178.916 177.584 0.012 0.000 1.158 85 A CA 1.640 53.686 52.037 0.016 0.000 0.742 85 A CB -0.366 18.645 19.000 0.018 0.000 0.790 85 A HN 0.459 nan 8.150 nan 0.000 0.472 86 D N -0.791 119.617 120.400 0.013 0.000 2.389 86 D HA 0.193 4.833 4.640 0.000 0.000 0.206 86 D C 0.231 176.536 176.300 0.009 0.000 1.055 86 D CA 0.020 54.026 54.000 0.010 0.000 0.856 86 D CB 0.103 40.909 40.800 0.011 0.000 0.957 86 D HN 0.424 nan 8.370 nan 0.000 0.509 87 I N 2.524 123.101 120.570 0.011 0.000 2.517 87 I HA 0.115 4.285 4.170 0.000 0.000 0.285 87 I C -2.018 174.109 176.117 0.016 0.000 1.106 87 I CA -1.684 59.624 61.300 0.013 0.000 1.402 87 I CB 0.526 38.535 38.000 0.015 0.000 1.399 87 I HN -0.303 nan 8.210 nan 0.000 0.535 88 P HA 0.075 nan 4.420 nan 0.000 0.262 88 P C -2.028 175.292 177.300 0.032 0.000 1.199 88 P CA -0.896 62.216 63.100 0.020 0.000 0.763 88 P CB 0.169 31.880 31.700 0.019 0.000 0.790 89 P HA -0.230 nan 4.420 nan 0.000 0.217 89 P C 1.198 178.551 177.300 0.088 0.000 1.148 89 P CA 1.553 64.683 63.100 0.049 0.000 0.828 89 P CB -0.120 31.597 31.700 0.029 0.000 0.783 90 A N -0.985 121.883 122.820 0.080 0.000 1.930 90 A HA -0.155 4.165 4.320 0.000 0.000 0.217 90 A C 2.021 179.688 177.584 0.138 0.000 1.175 90 A CA 1.262 53.375 52.037 0.127 0.000 0.627 90 A CB -1.501 17.549 19.000 0.083 0.000 0.815 90 A HN 0.089 nan 8.150 nan 0.000 0.443 91 L N -0.504 120.765 121.223 0.078 0.000 2.131 91 L HA -0.101 4.239 4.340 0.000 0.000 0.210 91 L C 2.477 179.369 176.870 0.037 0.000 1.092 91 L CA 1.331 56.200 54.840 0.047 0.000 0.759 91 L CB -0.462 41.614 42.059 0.028 0.000 0.903 91 L HN 0.220 nan 8.230 nan 0.000 0.435 92 V N -1.462 118.488 119.914 0.059 0.000 2.346 92 V HA -0.243 3.877 4.120 0.000 0.000 0.244 92 V C 2.209 178.331 176.094 0.048 0.000 1.037 92 V CA 1.387 63.714 62.300 0.045 0.000 1.029 92 V CB -0.687 31.170 31.823 0.057 0.000 0.663 92 V HN 0.408 nan 8.190 nan 0.000 0.454 93 F N 3.467 123.416 119.950 -0.002 0.000 2.095 93 F HA -0.250 4.277 4.527 0.000 0.000 0.298 93 F C 2.267 178.066 175.800 -0.001 0.000 1.104 93 F CA 2.147 60.146 58.000 -0.002 0.000 1.232 93 F CB -0.513 38.486 39.000 -0.002 0.000 0.987 93 F HN 0.416 nan 8.300 nan 0.000 0.475 94 N N 0.160 118.665 118.700 -0.325 0.000 2.461 94 N HA 0.042 4.782 4.740 0.000 0.000 0.188 94 N C 1.569 176.929 175.510 -0.250 0.000 1.134 94 N CA 1.144 53.960 53.050 -0.389 0.000 0.878 94 N CB -0.298 38.138 38.487 -0.086 0.000 0.972 94 N HN 0.529 nan 8.380 nan 0.000 0.456 95 G N -0.521 108.171 108.800 -0.181 0.000 2.159 95 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 95 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 95 G C 0.955 175.815 174.900 -0.067 0.000 0.977 95 G CA 0.516 45.546 45.100 -0.117 0.000 0.652 95 G HN 0.393 nan 8.290 nan 0.000 0.531 96 S N -0.707 114.964 115.700 -0.048 0.000 2.382 96 S HA 0.183 4.653 4.470 0.000 0.000 0.228 96 S C 1.464 176.053 174.600 -0.020 0.000 1.027 96 S CA 1.437 59.621 58.200 -0.027 0.000 0.991 96 S CB 0.020 63.213 63.200 -0.012 0.000 0.823 96 S HN 1.176 nan 8.310 nan 0.000 0.469 97 S N 0.400 116.090 115.700 -0.016 0.000 2.537 97 S HA 0.343 4.813 4.470 0.000 0.000 0.301 97 S C 1.101 175.693 174.600 -0.013 0.000 1.092 97 S CA -0.277 57.918 58.200 -0.010 0.000 1.048 97 S CB 1.603 64.803 63.200 0.000 0.000 1.053 97 S HN 0.364 nan 8.310 nan 0.000 0.501 98 T N 0.798 115.345 114.554 -0.010 0.000 3.055 98 T HA 0.269 4.619 4.350 0.000 0.000 0.265 98 T C 1.537 176.235 174.700 -0.003 0.000 1.111 98 T CA 0.802 62.896 62.100 -0.010 0.000 1.118 98 T CB -0.580 68.283 68.868 -0.008 0.000 0.909 98 T HN 1.779 nan 8.240 nan 0.000 0.501 99 G N 0.495 109.296 108.800 0.001 0.000 2.179 99 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 99 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 99 G C 0.221 175.125 174.900 0.007 0.000 0.977 99 G CA -0.016 45.089 45.100 0.007 0.000 0.641 99 G HN 0.855 nan 8.290 nan 0.000 0.533 100 V N 2.543 122.459 119.914 0.003 0.000 2.361 100 V HA 0.363 4.483 4.120 0.000 0.000 0.252 100 V C -1.122 174.973 176.094 0.002 0.000 0.986 100 V CA -0.806 61.496 62.300 0.003 0.000 1.033 100 V CB 0.949 32.773 31.823 0.003 0.000 1.282 100 V HN 0.386 nan 8.190 nan 0.000 0.514 101 P HA 0.519 nan 4.420 nan 0.000 0.276 101 P C -0.591 176.708 177.300 -0.001 0.000 1.261 101 P CA -0.234 62.866 63.100 -0.000 0.000 0.800 101 P CB 1.658 33.358 31.700 -0.001 0.000 1.066 102 E N -1.046 119.153 120.200 -0.002 0.000 2.431 102 E HA 0.445 4.795 4.350 0.000 0.000 0.268 102 E C -0.698 175.898 176.600 -0.006 0.000 0.953 102 E CA -1.105 55.293 56.400 -0.003 0.000 0.810 102 E CB 0.799 30.499 29.700 0.001 0.000 1.369 102 E HN 0.262 nan 8.360 nan 0.000 0.440 103 S N 0.022 115.717 115.700 -0.007 0.000 2.562 103 S HA -0.001 4.469 4.470 0.000 0.000 0.281 103 S C 0.934 175.530 174.600 -0.007 0.000 1.333 103 S CA -0.495 57.700 58.200 -0.009 0.000 1.052 103 S CB 0.345 63.541 63.200 -0.008 0.000 0.884 103 S HN 0.594 nan 8.310 nan 0.000 0.506 104 I N 3.280 123.841 120.570 -0.015 0.000 2.567 104 I HA -0.065 4.105 4.170 0.000 0.000 0.257 104 I C 1.478 177.579 176.117 -0.027 0.000 1.184 104 I CA 1.553 62.833 61.300 -0.033 0.000 1.451 104 I CB -0.465 37.504 38.000 -0.052 0.000 1.089 104 I HN 0.688 nan 8.210 nan 0.000 0.441 105 D N -0.387 120.025 120.400 0.020 0.000 2.149 105 D HA -0.109 4.531 4.640 0.000 0.000 0.201 105 D C 2.093 178.444 176.300 0.084 0.000 0.972 105 D CA 1.568 55.628 54.000 0.099 0.000 0.835 105 D CB -0.197 40.681 40.800 0.132 0.000 0.966 105 D HN 0.315 nan 8.370 nan 0.000 0.476 106 T N 1.670 116.250 114.554 0.044 0.000 2.777 106 T HA -0.070 4.280 4.350 0.000 0.000 0.266 106 T C 2.063 176.782 174.700 0.031 0.000 1.040 106 T CA 0.378 62.501 62.100 0.038 0.000 1.141 106 T CB 0.077 68.958 68.868 0.022 0.000 0.868 106 T HN 0.080 nan 8.240 nan 0.000 0.444 107 I N 1.173 121.750 120.570 0.012 0.000 2.142 107 I HA -0.109 4.061 4.170 0.000 0.000 0.240 107 I C 2.411 178.530 176.117 0.002 0.000 1.078 107 I CA 1.396 62.697 61.300 0.001 0.000 1.343 107 I CB -1.264 36.726 38.000 -0.018 0.000 1.046 107 I HN 0.266 nan 8.210 nan 0.000 0.405 108 L N 0.800 122.007 121.223 -0.026 0.000 2.012 108 L HA -0.236 4.104 4.340 0.000 0.000 0.210 108 L C 2.779 179.685 176.870 0.061 0.000 1.073 108 L CA 1.977 56.783 54.840 -0.055 0.000 0.748 108 L CB -0.608 41.279 42.059 -0.288 0.000 0.891 108 L HN 0.351 nan 8.230 nan 0.000 0.431 109 S N -1.548 114.220 115.700 0.114 0.000 2.428 109 S HA -0.107 4.363 4.470 0.000 0.000 0.230 109 S C 1.942 176.595 174.600 0.088 0.000 1.014 109 S CA 0.885 59.169 58.200 0.141 0.000 0.957 109 S CB -0.237 63.051 63.200 0.147 0.000 0.784 109 S HN 0.524 nan 8.310 nan 0.000 0.499 110 S N 0.355 116.092 115.700 0.061 0.000 2.497 110 S HA 0.335 4.805 4.470 0.000 0.000 0.218 110 S C 1.543 176.165 174.600 0.038 0.000 1.023 110 S CA -0.417 57.809 58.200 0.044 0.000 0.913 110 S CB 0.066 63.286 63.200 0.033 0.000 0.800 110 S HN 0.249 nan 8.310 nan 0.000 0.505 111 K N 0.228 120.651 120.400 0.038 0.000 2.399 111 K HA 0.450 4.770 4.320 0.000 0.000 0.196 111 K C 0.210 176.836 176.600 0.044 0.000 1.103 111 K CA 0.240 56.546 56.287 0.032 0.000 0.986 111 K CB 0.176 32.690 32.500 0.023 0.000 0.952 111 K HN 0.290 nan 8.250 nan 0.000 0.541 112 L N 1.377 122.639 121.223 0.065 0.000 3.122 112 L HA 0.126 4.466 4.340 0.000 0.000 0.274 112 L C 1.273 178.215 176.870 0.120 0.000 1.222 112 L CA 0.282 55.183 54.840 0.101 0.000 1.028 112 L CB 0.463 42.619 42.059 0.162 0.000 1.386 112 L HN -0.034 nan 8.230 nan 0.000 0.578 113 S N -0.677 115.081 115.700 0.096 0.000 2.500 113 S HA -0.135 4.335 4.470 0.000 0.000 0.239 113 S C 1.544 176.175 174.600 0.052 0.000 0.989 113 S CA 1.064 59.325 58.200 0.101 0.000 0.951 113 S CB -0.579 62.671 63.200 0.084 0.000 0.759 113 S HN 0.659 nan 8.310 nan 0.000 0.523 114 N N 1.307 120.020 118.700 0.021 0.000 2.463 114 N HA 0.078 4.818 4.740 0.000 0.000 0.181 114 N C 1.418 176.880 175.510 -0.080 0.000 1.078 114 N CA 0.692 53.730 53.050 -0.020 0.000 0.902 114 N CB -0.180 38.296 38.487 -0.019 0.000 0.970 114 N HN 0.520 nan 8.380 nan 0.000 0.451 115 I N -1.886 118.619 120.570 -0.108 0.000 3.812 115 I HA 0.205 4.375 4.170 0.000 0.000 0.292 115 I C -0.211 175.583 176.117 -0.538 0.000 1.206 115 I CA 0.028 61.117 61.300 -0.351 0.000 1.370 115 I CB 0.348 38.118 38.000 -0.383 0.000 1.328 115 I HN -0.062 nan 8.210 nan 0.000 0.453 116 W N 1.358 122.651 121.300 -0.013 0.000 2.656 116 W HA 0.593 5.253 4.660 0.000 0.000 0.327 116 W C -0.446 176.142 176.519 0.115 0.000 1.041 116 W CA -0.699 56.656 57.345 0.016 0.000 1.229 116 W CB 1.564 30.948 29.460 -0.125 0.000 1.397 116 W HN -0.246 nan 8.180 nan 0.000 0.479 117 M N 3.362 123.198 119.600 0.394 0.000 2.243 117 M HA 0.285 4.765 4.480 0.000 0.000 0.324 117 M C -0.410 176.064 176.300 0.290 0.000 1.031 117 M CA -1.050 54.420 55.300 0.285 0.000 0.949 117 M CB 1.643 34.325 32.600 0.136 0.000 1.615 117 M HN 0.470 nan 8.290 nan 0.000 0.430 118 Q N 4.032 123.932 119.800 0.166 0.000 2.297 118 Q HA 0.234 4.574 4.340 0.000 0.000 0.267 118 Q C 0.000 175.950 176.000 -0.083 0.000 1.006 118 Q CA 0.492 56.183 55.803 -0.186 0.000 0.896 118 Q CB 0.676 29.257 28.738 -0.262 0.000 1.186 118 Q HN 0.851 nan 8.270 nan 0.000 0.392 119 R N 2.379 122.819 120.500 -0.100 0.000 2.394 119 R HA 0.134 4.474 4.340 0.000 0.000 0.220 119 R C -0.100 176.174 176.300 -0.044 0.000 0.887 119 R CA 0.175 56.252 56.100 -0.038 0.000 1.034 119 R CB 0.986 31.286 30.300 0.000 0.000 1.179 119 R HN 0.680 nan 8.270 nan 0.000 0.561 120 Q N 0.612 120.365 119.800 -0.078 0.000 2.353 120 Q HA 0.387 4.727 4.340 0.000 0.000 0.275 120 Q C -2.061 173.902 176.000 -0.061 0.000 1.029 120 Q CA -0.490 55.286 55.803 -0.044 0.000 0.848 120 Q CB 2.265 31.000 28.738 -0.005 0.000 1.390 120 Q HN 0.045 nan 8.270 nan 0.000 0.401 121 L N 6.418 127.623 121.223 -0.030 0.000 2.446 121 L HA 0.552 4.892 4.340 0.000 0.000 0.268 121 L C -1.165 175.719 176.870 0.023 0.000 0.975 121 L CA -0.694 54.134 54.840 -0.020 0.000 0.848 121 L CB 1.297 43.331 42.059 -0.042 0.000 1.225 121 L HN 0.754 nan 8.230 nan 0.000 0.410 122 I N 1.203 121.818 120.570 0.074 0.000 2.493 122 I HA 0.578 4.748 4.170 0.000 0.000 0.298 122 I C -0.992 175.224 176.117 0.165 0.000 0.998 122 I CA -0.743 60.621 61.300 0.106 0.000 1.137 122 I CB 1.984 40.025 38.000 0.069 0.000 1.310 122 I HN 0.527 nan 8.210 nan 0.000 0.445 123 K N 3.393 123.874 120.400 0.136 0.000 2.340 123 K HA 0.748 5.068 4.320 0.000 0.000 0.244 123 K C -0.561 176.122 176.600 0.139 0.000 0.973 123 K CA -0.957 55.380 56.287 0.085 0.000 0.828 123 K CB 2.478 34.974 32.500 -0.006 0.000 1.226 123 K HN 0.954 nan 8.250 nan 0.000 0.437 124 G N 1.661 110.475 108.800 0.023 0.000 2.702 124 G HA2 0.357 4.317 3.960 0.000 0.000 0.295 124 G HA3 0.357 4.317 3.960 0.000 0.000 0.295 124 G C -1.232 173.544 174.900 -0.206 0.000 1.446 124 G CA -0.385 44.711 45.100 -0.006 0.000 0.983 124 G HN 0.440 nan 8.290 nan 0.000 0.520 125 D N 1.036 121.335 120.400 -0.168 0.000 2.374 125 D HA 0.558 5.198 4.640 0.000 0.000 0.239 125 D C 0.812 176.954 176.300 -0.262 0.000 0.991 125 D CA 0.324 54.166 54.000 -0.264 0.000 0.960 125 D CB 2.051 42.719 40.800 -0.220 0.000 1.284 125 D HN 0.927 nan 8.370 nan 0.000 0.512 126 A N 0.346 123.001 122.820 -0.275 0.000 2.822 126 A HA -0.060 4.260 4.320 0.000 0.000 0.287 126 A C 0.922 178.334 177.584 -0.286 0.000 1.479 126 A CA 0.904 52.812 52.037 -0.215 0.000 0.779 126 A CB -2.029 16.896 19.000 -0.126 0.000 1.022 126 A HN 0.671 nan 8.150 nan 0.000 0.532 127 G N -1.035 107.390 108.800 -0.624 0.000 2.594 127 G HA2 0.453 4.413 3.960 0.000 0.000 0.243 127 G HA3 0.453 4.413 3.960 0.000 0.000 0.243 127 G C -0.085 174.657 174.900 -0.264 0.000 1.229 127 G CA 0.118 44.717 45.100 -0.834 0.000 0.843 127 G HN 0.700 nan 8.290 nan 0.000 0.578 128 E N -0.831 119.490 120.200 0.202 0.000 2.244 128 E HA 0.515 4.865 4.350 0.000 0.000 0.266 128 E C -0.868 176.070 176.600 0.562 0.000 0.914 128 E CA -0.586 56.020 56.400 0.343 0.000 0.794 128 E CB 2.135 31.947 29.700 0.186 0.000 1.210 128 E HN 0.321 nan 8.360 nan 0.000 0.414 129 T N 2.234 117.007 114.554 0.365 0.000 2.847 129 T HA 0.395 4.745 4.350 0.000 0.000 0.291 129 T C -0.653 174.127 174.700 0.134 0.000 0.998 129 T CA -0.596 61.642 62.100 0.229 0.000 0.967 129 T CB 0.244 69.209 68.868 0.162 0.000 0.954 129 T HN 0.199 nan 8.240 nan 0.000 0.441 130 L N 4.215 125.497 121.223 0.099 0.000 2.313 130 L HA 0.587 4.927 4.340 0.000 0.000 0.283 130 L C -0.345 176.546 176.870 0.035 0.000 1.013 130 L CA -1.189 53.687 54.840 0.061 0.000 0.816 130 L CB 1.236 43.324 42.059 0.049 0.000 1.236 130 L HN 0.401 nan 8.230 nan 0.000 0.419 131 I N 4.991 125.578 120.570 0.027 0.000 2.304 131 I HA 0.396 4.566 4.170 0.000 0.000 0.291 131 I C 0.183 176.306 176.117 0.010 0.000 1.018 131 I CA -0.085 61.224 61.300 0.015 0.000 1.260 131 I CB 0.884 38.893 38.000 0.015 0.000 1.390 131 I HN 0.494 nan 8.210 nan 0.000 0.475 132 L N 3.667 124.893 121.223 0.006 0.000 2.298 132 L HA 0.459 4.800 4.340 0.000 0.000 0.268 132 L C 0.067 176.941 176.870 0.005 0.000 1.010 132 L CA -1.103 53.739 54.840 0.003 0.000 0.812 132 L CB 1.386 43.444 42.059 -0.002 0.000 1.331 132 L HN 0.398 nan 8.230 nan 0.000 0.450 133 D N 0.399 120.803 120.400 0.006 0.000 2.412 133 D HA 0.262 4.902 4.640 0.000 0.000 0.257 133 D C 1.081 177.386 176.300 0.009 0.000 1.217 133 D CA 1.290 55.295 54.000 0.007 0.000 0.897 133 D CB 0.601 41.405 40.800 0.007 0.000 1.132 133 D HN 0.731 nan 8.370 nan 0.000 0.493 134 G N 3.006 111.813 108.800 0.010 0.000 2.212 134 G HA2 -0.219 3.741 3.960 0.000 0.000 0.267 134 G HA3 -0.219 3.741 3.960 0.000 0.000 0.267 134 G C -0.110 174.805 174.900 0.024 0.000 1.002 134 G CA 0.610 45.720 45.100 0.017 0.000 0.729 134 G HN 0.693 nan 8.290 nan 0.000 0.517 135 L N -0.189 121.045 121.223 0.018 0.000 2.543 135 L HA 0.688 5.028 4.340 0.000 0.000 0.265 135 L C -0.311 176.568 176.870 0.014 0.000 0.945 135 L CA -0.324 54.529 54.840 0.023 0.000 0.869 135 L CB 1.995 44.060 42.059 0.010 0.000 1.294 135 L HN 0.041 nan 8.230 nan 0.000 0.405 136 T N 4.160 118.724 114.554 0.015 0.000 2.767 136 T HA 0.667 5.017 4.350 0.000 0.000 0.284 136 T C -0.796 173.910 174.700 0.010 0.000 0.973 136 T CA -0.257 61.843 62.100 -0.001 0.000 0.996 136 T CB 1.261 70.109 68.868 -0.034 0.000 0.927 136 T HN 0.656 nan 8.240 nan 0.000 0.456 137 V N 3.219 123.145 119.914 0.020 0.000 2.483 137 V HA 0.720 4.840 4.120 0.000 0.000 0.297 137 V C -0.725 175.421 176.094 0.087 0.000 1.027 137 V CA -1.003 61.324 62.300 0.046 0.000 0.855 137 V CB 1.485 33.332 31.823 0.039 0.000 0.995 137 V HN 0.786 nan 8.190 nan 0.000 0.424 138 R N 5.157 125.729 120.500 0.121 0.000 2.514 138 R HA 0.800 5.140 4.340 0.000 0.000 0.301 138 R C -1.262 175.320 176.300 0.471 0.000 0.962 138 R CA -0.733 55.531 56.100 0.274 0.000 0.882 138 R CB 2.221 32.484 30.300 -0.061 0.000 1.143 138 R HN 0.776 nan 8.270 nan 0.000 0.452 139 L N 2.392 123.953 121.223 0.564 0.000 2.386 139 L HA 0.736 5.076 4.340 0.000 0.000 0.271 139 L C -0.905 176.171 176.870 0.343 0.000 0.993 139 L CA -1.092 53.989 54.840 0.402 0.000 0.819 139 L CB 2.198 44.395 42.059 0.229 0.000 1.294 139 L HN 0.290 nan 8.230 nan 0.000 0.414 140 V N 2.266 122.327 119.914 0.246 0.000 2.891 140 V HA 0.427 4.547 4.120 0.000 0.000 0.304 140 V C -1.229 174.951 176.094 0.144 0.000 1.171 140 V CA -0.596 61.725 62.300 0.035 0.000 0.943 140 V CB 2.674 34.299 31.823 -0.329 0.000 1.037 140 V HN 0.756 nan 8.190 nan 0.000 0.427 141 N N 4.816 123.619 118.700 0.170 0.000 2.444 141 N HA 0.380 5.120 4.740 0.000 0.000 0.271 141 N C -0.585 175.052 175.510 0.212 0.000 1.069 141 N CA -0.160 53.053 53.050 0.273 0.000 0.965 141 N CB 1.836 40.569 38.487 0.410 0.000 1.092 141 N HN 0.664 nan 8.380 nan 0.000 0.476 142 L N 3.191 124.426 121.223 0.019 0.000 2.305 142 L HA 0.424 4.764 4.340 0.000 0.000 0.281 142 L C -1.029 175.674 176.870 -0.279 0.000 1.085 142 L CA -0.236 54.590 54.840 -0.024 0.000 0.813 142 L CB 0.154 42.185 42.059 -0.045 0.000 1.157 142 L HN 0.373 nan 8.230 nan 0.000 0.436 143 F N 2.216 122.173 119.950 0.013 0.000 2.551 143 F HA 0.423 4.950 4.527 0.000 0.000 0.316 143 F C 0.455 176.252 175.800 -0.004 0.000 1.089 143 F CA -0.373 57.637 58.000 0.017 0.000 0.915 143 F CB 2.315 41.345 39.000 0.050 0.000 1.186 143 F HN 0.488 nan 8.300 nan 0.000 0.456 144 S N -0.208 115.587 115.700 0.158 0.000 2.795 144 S HA 0.408 4.878 4.470 0.000 0.000 0.308 144 S C 0.957 175.617 174.600 0.101 0.000 1.098 144 S CA 0.104 58.357 58.200 0.089 0.000 0.934 144 S CB 0.968 64.181 63.200 0.023 0.000 1.300 144 S HN 0.614 nan 8.310 nan 0.000 0.566 145 S N 0.676 116.411 115.700 0.058 0.000 2.370 145 S HA -0.128 4.342 4.470 0.000 0.000 0.226 145 S C 1.676 176.313 174.600 0.062 0.000 1.033 145 S CA 1.642 59.872 58.200 0.050 0.000 1.011 145 S CB -1.773 61.444 63.200 0.029 0.000 0.852 145 S HN 1.148 nan 8.310 nan 0.000 0.457 146 T N -1.228 113.361 114.554 0.059 0.000 3.219 146 T HA 0.542 4.892 4.350 0.000 0.000 0.249 146 T C 1.019 175.779 174.700 0.099 0.000 1.099 146 T CA 0.192 62.330 62.100 0.063 0.000 0.988 146 T CB -0.653 68.239 68.868 0.041 0.000 0.999 146 T HN 1.201 nan 8.240 nan 0.000 0.550 147 G N 1.482 110.376 108.800 0.158 0.000 2.526 147 G HA2 0.000 3.960 3.960 0.000 0.000 0.250 147 G HA3 0.000 3.960 3.960 0.000 0.000 0.250 147 G C -0.648 174.375 174.900 0.204 0.000 1.289 147 G CA -0.667 44.598 45.100 0.275 0.000 0.947 147 G HN 0.511 nan 8.290 nan 0.000 0.517 148 F N 1.468 121.394 119.950 -0.040 0.000 2.623 148 F HA 0.406 4.933 4.527 0.000 0.000 0.383 148 F C 1.525 177.152 175.800 -0.288 0.000 1.077 148 F CA 1.510 59.154 58.000 -0.593 0.000 1.268 148 F CB 0.935 39.644 39.000 -0.486 0.000 1.053 148 F HN 0.673 nan 8.300 nan 0.000 0.571 149 K N 3.294 123.015 120.400 -1.132 0.000 2.435 149 K HA 0.453 4.773 4.320 0.000 0.000 0.199 149 K C 0.298 176.411 176.600 -0.811 0.000 1.153 149 K CA 0.540 56.414 56.287 -0.688 0.000 0.974 149 K CB 0.331 32.651 32.500 -0.300 0.000 0.997 149 K HN 0.926 nan 8.250 nan 0.000 0.547 150 G N 0.774 108.661 108.800 -1.522 0.000 2.356 150 G HA2 0.159 4.119 3.960 0.000 0.000 0.300 150 G HA3 0.159 4.119 3.960 0.000 0.000 0.300 150 G C -2.463 172.255 174.900 -0.303 0.000 1.331 150 G CA -0.828 43.756 45.100 -0.861 0.000 0.905 150 G HN 0.068 nan 8.290 nan 0.000 0.587 151 L N -0.055 121.123 121.223 -0.074 0.000 2.309 151 L HA 0.881 5.221 4.340 0.000 0.000 0.282 151 L C -0.485 176.498 176.870 0.188 0.000 1.036 151 L CA -0.795 54.120 54.840 0.125 0.000 0.806 151 L CB 1.193 43.322 42.059 0.117 0.000 1.220 151 L HN 0.556 nan 8.230 nan 0.000 0.429 152 L N 6.235 127.628 121.223 0.283 0.000 2.322 152 L HA 0.566 4.907 4.340 0.000 0.000 0.281 152 L C -0.841 176.215 176.870 0.311 0.000 1.014 152 L CA -0.440 54.615 54.840 0.359 0.000 0.815 152 L CB 1.756 44.087 42.059 0.453 0.000 1.247 152 L HN 0.602 nan 8.230 nan 0.000 0.421 153 I N 3.031 123.740 120.570 0.231 0.000 2.436 153 I HA 0.337 4.507 4.170 0.000 0.000 0.289 153 I C -0.435 175.765 176.117 0.140 0.000 1.010 153 I CA -0.421 60.986 61.300 0.179 0.000 1.098 153 I CB 2.108 40.150 38.000 0.070 0.000 1.266 153 I HN 0.568 nan 8.210 nan 0.000 0.434 154 E N 7.757 128.062 120.200 0.175 0.000 2.165 154 E HA 0.560 4.910 4.350 0.000 0.000 0.266 154 E C -1.691 174.951 176.600 0.069 0.000 0.889 154 E CA -0.622 55.832 56.400 0.090 0.000 0.756 154 E CB 1.439 31.239 29.700 0.167 0.000 1.131 154 E HN 0.551 nan 8.360 nan 0.000 0.411 155 L N 3.829 125.099 121.223 0.077 0.000 2.322 155 L HA 0.460 4.800 4.340 0.000 0.000 0.281 155 L C -0.218 176.753 176.870 0.168 0.000 1.014 155 L CA -0.664 54.249 54.840 0.122 0.000 0.815 155 L CB 1.760 43.909 42.059 0.149 0.000 1.247 155 L HN 0.482 nan 8.230 nan 0.000 0.421 156 Q N 2.495 122.369 119.800 0.123 0.000 2.290 156 Q HA 0.631 4.971 4.340 0.000 0.000 0.269 156 Q C -1.007 175.064 176.000 0.118 0.000 1.016 156 Q CA -0.532 55.324 55.803 0.088 0.000 0.754 156 Q CB 2.799 31.526 28.738 -0.018 0.000 1.247 156 Q HN 0.781 nan 8.270 nan 0.000 0.451 157 A N 2.221 125.159 122.820 0.196 0.000 2.306 157 A HA 0.330 4.650 4.320 0.000 0.000 0.314 157 A C 0.210 177.845 177.584 0.085 0.000 1.164 157 A CA -0.495 51.651 52.037 0.182 0.000 0.822 157 A CB 0.614 19.837 19.000 0.371 0.000 1.130 157 A HN 0.738 nan 8.150 nan 0.000 0.496 158 D N 0.547 120.979 120.400 0.054 0.000 2.097 158 D HA -0.053 4.587 4.640 0.000 0.000 0.195 158 D C -0.015 176.301 176.300 0.027 0.000 0.989 158 D CA 1.361 55.376 54.000 0.024 0.000 0.827 158 D CB 0.239 41.048 40.800 0.016 0.000 0.966 158 D HN 0.551 nan 8.370 nan 0.000 0.456 159 E N -0.128 120.102 120.200 0.049 0.000 2.145 159 E HA 0.438 4.788 4.350 0.000 0.000 0.270 159 E C 0.382 177.030 176.600 0.080 0.000 0.906 159 E CA -0.431 55.997 56.400 0.047 0.000 0.761 159 E CB 1.896 31.619 29.700 0.039 0.000 1.116 159 E HN -0.048 nan 8.360 nan 0.000 0.408 160 A N 3.158 126.007 122.820 0.049 0.000 2.019 160 A HA -0.101 4.219 4.320 0.000 0.000 0.219 160 A C 1.912 179.558 177.584 0.104 0.000 1.164 160 A CA 1.816 53.888 52.037 0.058 0.000 0.644 160 A CB -0.480 18.517 19.000 -0.006 0.000 0.805 160 A HN 0.649 nan 8.150 nan 0.000 0.449 161 G N -0.523 108.319 108.800 0.071 0.000 2.471 161 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 161 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 161 G C 1.203 176.147 174.900 0.074 0.000 1.125 161 G CA 0.851 45.989 45.100 0.064 0.000 0.775 161 G HN 0.698 nan 8.290 nan 0.000 0.548 162 E N -0.775 119.478 120.200 0.087 0.000 2.481 162 E HA 0.170 4.520 4.350 0.000 0.000 0.198 162 E C 1.450 178.092 176.600 0.070 0.000 1.027 162 E CA -0.674 55.763 56.400 0.063 0.000 0.900 162 E CB 0.093 29.819 29.700 0.043 0.000 0.993 162 E HN 0.358 nan 8.360 nan 0.000 0.482 163 F N 2.926 122.877 119.950 0.001 0.000 2.095 163 F HA -0.259 4.268 4.527 0.000 0.000 0.298 163 F C 2.389 178.192 175.800 0.005 0.000 1.104 163 F CA 1.979 59.980 58.000 0.001 0.000 1.232 163 F CB 0.080 39.080 39.000 0.000 0.000 0.987 163 F HN -0.046 nan 8.300 nan 0.000 0.475 164 E N -0.173 120.031 120.200 0.007 0.000 2.130 164 E HA -0.185 4.165 4.350 0.000 0.000 0.196 164 E C 2.016 178.532 176.600 -0.139 0.000 0.998 164 E CA 2.236 58.598 56.400 -0.063 0.000 0.806 164 E CB -0.812 28.906 29.700 0.030 0.000 0.738 164 E HN 0.390 nan 8.360 nan 0.000 0.459 165 T N 0.850 115.344 114.554 -0.101 0.000 2.821 165 T HA -0.077 4.273 4.350 0.000 0.000 0.267 165 T C 1.558 176.176 174.700 -0.137 0.000 1.046 165 T CA 1.326 63.372 62.100 -0.089 0.000 1.139 165 T CB -0.059 68.781 68.868 -0.046 0.000 0.871 165 T HN 0.081 nan 8.240 nan 0.000 0.454 166 K N 0.947 121.219 120.400 -0.212 0.000 2.062 166 K HA 0.110 4.430 4.320 0.000 0.000 0.205 166 K C 2.225 178.648 176.600 -0.295 0.000 1.051 166 K CA 0.668 56.816 56.287 -0.231 0.000 0.941 166 K CB -0.727 31.621 32.500 -0.254 0.000 0.719 166 K HN 0.313 nan 8.250 nan 0.000 0.440 167 I N 1.369 121.650 120.570 -0.481 0.000 2.252 167 I HA -0.176 3.994 4.170 0.000 0.000 0.245 167 I C 2.017 178.027 176.117 -0.178 0.000 1.102 167 I CA 1.265 62.340 61.300 -0.374 0.000 1.385 167 I CB -0.362 37.360 38.000 -0.462 0.000 1.064 167 I HN 0.095 nan 8.210 nan 0.000 0.414 168 A N 0.348 123.081 122.820 -0.144 0.000 1.902 168 A HA -0.069 4.251 4.320 0.000 0.000 0.217 168 A C 2.435 179.971 177.584 -0.079 0.000 1.181 168 A CA 1.621 53.610 52.037 -0.080 0.000 0.623 168 A CB -1.786 17.175 19.000 -0.064 0.000 0.818 168 A HN 0.511 nan 8.150 nan 0.000 0.443 169 G N 0.198 108.948 108.800 -0.083 0.000 2.446 169 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 169 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 169 G C 1.400 176.295 174.900 -0.008 0.000 1.168 169 G CA 1.217 46.279 45.100 -0.064 0.000 0.771 169 G HN 0.367 nan 8.290 nan 0.000 0.551 170 I N 1.296 121.874 120.570 0.013 0.000 2.226 170 I HA -0.106 4.064 4.170 0.000 0.000 0.245 170 I C 2.627 178.732 176.117 -0.020 0.000 1.100 170 I CA 1.078 62.408 61.300 0.050 0.000 1.374 170 I CB -1.280 36.698 38.000 -0.036 0.000 1.057 170 I HN 0.373 nan 8.210 nan 0.000 0.413 171 E N 0.747 120.902 120.200 -0.074 0.000 2.160 171 E HA -0.177 4.173 4.350 0.000 0.000 0.195 171 E C 2.287 178.872 176.600 -0.026 0.000 0.991 171 E CA 1.217 57.574 56.400 -0.071 0.000 0.810 171 E CB -0.347 29.365 29.700 0.021 0.000 0.742 171 E HN 0.588 nan 8.360 nan 0.000 0.466 172 G N 1.187 109.944 108.800 -0.072 0.000 2.421 172 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 172 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 172 G C 1.301 176.118 174.900 -0.137 0.000 1.171 172 G CA 0.658 45.682 45.100 -0.127 0.000 0.775 172 G HN 0.287 nan 8.290 nan 0.000 0.543 173 H N -0.376 118.674 119.070 -0.033 0.000 2.489 173 H HA 0.021 4.577 4.556 0.000 0.000 0.293 173 H C 2.488 177.797 175.328 -0.032 0.000 1.066 173 H CA 0.690 56.720 56.048 -0.030 0.000 1.305 173 H CB 0.038 29.778 29.762 -0.036 0.000 1.386 173 H HN 0.173 nan 8.280 nan 0.000 0.551 174 L N 0.478 121.729 121.223 0.046 0.000 2.072 174 L HA 0.004 4.344 4.340 0.000 0.000 0.205 174 L C 2.653 179.560 176.870 0.062 0.000 1.079 174 L CA 1.433 56.275 54.840 0.003 0.000 0.752 174 L CB -1.052 40.912 42.059 -0.158 0.000 0.906 174 L HN 0.142 nan 8.230 nan 0.000 0.436 175 A N -0.243 122.618 122.820 0.068 0.000 1.969 175 A HA -0.208 4.112 4.320 0.000 0.000 0.218 175 A C 2.144 179.751 177.584 0.037 0.000 1.169 175 A CA 1.515 53.590 52.037 0.064 0.000 0.635 175 A CB -0.539 18.488 19.000 0.045 0.000 0.810 175 A HN 0.638 nan 8.150 nan 0.000 0.445 176 E N 0.563 120.780 120.200 0.028 0.000 2.274 176 E HA -0.093 4.257 4.350 0.000 0.000 0.194 176 E C 1.539 178.161 176.600 0.037 0.000 0.996 176 E CA 1.220 57.637 56.400 0.028 0.000 0.840 176 E CB -0.458 29.260 29.700 0.030 0.000 0.772 176 E HN 0.804 nan 8.360 nan 0.000 0.491 177 I N -2.451 118.145 120.570 0.043 0.000 3.928 177 I HA 0.326 4.496 4.170 0.000 0.000 0.335 177 I C 0.361 176.494 176.117 0.028 0.000 1.325 177 I CA -0.602 60.718 61.300 0.033 0.000 1.107 177 I CB 0.106 38.124 38.000 0.030 0.000 1.014 177 I HN -0.094 nan 8.210 nan 0.000 0.400 178 R N 0.519 121.039 120.500 0.034 0.000 3.854 178 R HA -0.117 4.223 4.340 0.000 0.000 0.352 178 R C 0.251 176.578 176.300 0.044 0.000 1.156 178 R CA 0.558 56.678 56.100 0.033 0.000 0.917 178 R CB -2.074 28.237 30.300 0.019 0.000 1.471 178 R HN 0.594 nan 8.270 nan 0.000 0.521 179 A N 1.353 124.213 122.820 0.066 0.000 2.807 179 A HA 0.217 4.537 4.320 0.000 0.000 0.307 179 A C 1.116 178.804 177.584 0.173 0.000 1.532 179 A CA -0.315 51.779 52.037 0.095 0.000 1.215 179 A CB 0.181 19.226 19.000 0.074 0.000 1.127 179 A HN 0.252 nan 8.150 nan 0.000 0.543 180 K N 0.943 121.399 120.400 0.093 0.000 2.186 180 K HA 0.001 4.321 4.320 0.000 0.000 0.202 180 K C -0.031 176.536 176.600 -0.056 0.000 1.052 180 K CA 0.899 57.211 56.287 0.041 0.000 0.965 180 K CB 0.324 32.823 32.500 -0.002 0.000 0.746 180 K HN 0.729 nan 8.250 nan 0.000 0.457 181 E N 0.274 120.452 120.200 -0.036 0.000 2.176 181 E HA 0.270 4.620 4.350 0.000 0.000 0.267 181 E C -1.410 175.160 176.600 -0.051 0.000 0.893 181 E CA -0.707 55.605 56.400 -0.147 0.000 0.761 181 E CB 1.408 31.048 29.700 -0.101 0.000 1.133 181 E HN 0.021 nan 8.360 nan 0.000 0.409 182 Y N -0.026 120.235 120.300 -0.065 0.000 2.656 182 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 182 Y C -1.342 174.541 175.900 -0.029 0.000 1.179 182 Y CA -1.434 56.619 58.100 -0.078 0.000 1.050 182 Y CB 1.201 39.621 38.460 -0.068 0.000 1.308 182 Y HN 0.200 nan 8.280 nan 0.000 0.456 183 K N 0.931 121.475 120.400 0.241 0.000 2.292 183 K HA 0.719 5.039 4.320 0.000 0.000 0.257 183 K C -1.382 175.345 176.600 0.213 0.000 0.940 183 K CA -0.558 55.834 56.287 0.174 0.000 0.811 183 K CB 1.888 34.464 32.500 0.126 0.000 1.120 183 K HN 0.897 nan 8.250 nan 0.000 0.428 184 T N 1.343 115.999 114.554 0.171 0.000 2.823 184 T HA 0.299 4.649 4.350 0.000 0.000 0.279 184 T C -1.089 173.650 174.700 0.066 0.000 0.998 184 T CA -0.576 61.605 62.100 0.134 0.000 0.994 184 T CB 1.483 70.449 68.868 0.164 0.000 0.960 184 T HN 0.438 nan 8.240 nan 0.000 0.448 185 S N 1.329 117.049 115.700 0.034 0.000 2.707 185 S HA 0.491 4.961 4.470 0.000 0.000 0.303 185 S C 0.270 174.879 174.600 0.014 0.000 1.132 185 S CA -0.690 57.506 58.200 -0.006 0.000 1.046 185 S CB 0.616 63.766 63.200 -0.084 0.000 1.004 185 S HN 0.725 nan 8.310 nan 0.000 0.483 186 S N 2.731 118.456 115.700 0.042 0.000 2.843 186 S HA 0.319 4.789 4.470 0.000 0.000 0.249 186 S C -0.318 174.301 174.600 0.032 0.000 1.047 186 S CA -0.683 57.544 58.200 0.044 0.000 1.042 186 S CB -0.124 63.150 63.200 0.123 0.000 0.936 186 S HN 0.684 nan 8.310 nan 0.000 0.531 187 D N 2.452 122.879 120.400 0.046 0.000 2.382 187 D HA 0.199 4.839 4.640 0.000 0.000 0.240 187 D C -0.208 176.212 176.300 0.200 0.000 1.146 187 D CA 0.559 54.629 54.000 0.117 0.000 0.897 187 D CB 1.409 42.285 40.800 0.126 0.000 1.197 187 D HN 0.312 nan 8.370 nan 0.000 0.432 188 S N 0.776 116.589 115.700 0.188 0.000 2.537 188 S HA 0.195 4.665 4.470 0.000 0.000 0.301 188 S C 0.839 175.470 174.600 0.053 0.000 1.092 188 S CA -0.809 57.466 58.200 0.125 0.000 1.048 188 S CB 1.334 64.553 63.200 0.033 0.000 1.053 188 S HN 0.293 nan 8.310 nan 0.000 0.501 189 L N 4.167 125.308 121.223 -0.138 0.000 1.961 189 L HA 0.284 4.624 4.340 0.000 0.000 0.210 189 L C 1.213 177.918 176.870 -0.275 0.000 1.072 189 L CA 2.250 56.779 54.840 -0.518 0.000 0.749 189 L CB -1.136 40.699 42.059 -0.374 0.000 0.889 189 L HN 0.788 nan 8.230 nan 0.000 0.432 190 G N -0.881 107.833 108.800 -0.144 0.000 2.544 190 G HA2 0.499 4.459 3.960 0.000 0.000 0.313 190 G HA3 0.499 4.459 3.960 0.000 0.000 0.313 190 G C -2.443 172.429 174.900 -0.048 0.000 1.316 190 G CA -0.807 44.242 45.100 -0.086 0.000 0.944 190 G HN 0.145 nan 8.290 nan 0.000 0.489 191 P HA 0.077 nan 4.420 nan 0.000 0.251 191 P C -0.702 176.588 177.300 -0.016 0.000 1.624 191 P CA 0.380 63.472 63.100 -0.014 0.000 0.907 191 P CB 0.362 32.060 31.700 -0.003 0.000 1.867 192 D N -2.054 118.332 120.400 -0.022 0.000 2.449 192 D HA -0.034 4.606 4.640 0.000 0.000 0.255 192 D C 0.640 176.925 176.300 -0.024 0.000 1.121 192 D CA 0.292 54.279 54.000 -0.021 0.000 0.830 192 D CB -0.341 40.446 40.800 -0.023 0.000 1.280 192 D HN -0.055 nan 8.370 nan 0.000 0.522 193 T N -0.117 114.420 114.554 -0.028 0.000 3.650 193 T HA -0.255 4.095 4.350 0.000 0.000 0.354 193 T C 1.416 176.097 174.700 -0.033 0.000 0.761 193 T CA 1.109 63.190 62.100 -0.031 0.000 1.817 193 T CB -1.552 67.296 68.868 -0.033 0.000 1.871 193 T HN 0.084 nan 8.240 nan 0.000 0.723 194 S N 0.299 115.981 115.700 -0.029 0.000 2.406 194 S HA 0.020 4.490 4.470 0.000 0.000 0.228 194 S C 0.897 175.478 174.600 -0.031 0.000 1.020 194 S CA 0.444 58.627 58.200 -0.029 0.000 0.965 194 S CB -0.054 63.132 63.200 -0.024 0.000 0.798 194 S HN 0.762 nan 8.310 nan 0.000 0.488 195 N N 1.082 119.765 118.700 -0.028 0.000 2.462 195 N HA 0.153 4.893 4.740 0.000 0.000 0.242 195 N C 0.630 176.125 175.510 -0.026 0.000 1.010 195 N CA -0.186 52.848 53.050 -0.026 0.000 0.939 195 N CB 0.901 39.378 38.487 -0.017 0.000 1.127 195 N HN 0.017 nan 8.380 nan 0.000 0.509 196 E N 3.613 123.788 120.200 -0.042 0.000 2.031 196 E HA -0.167 4.183 4.350 0.000 0.000 0.193 196 E C 1.447 178.020 176.600 -0.045 0.000 0.994 196 E CA 1.339 57.707 56.400 -0.053 0.000 0.800 196 E CB -0.083 29.570 29.700 -0.077 0.000 0.752 196 E HN 0.738 nan 8.360 nan 0.000 0.447 197 I N -0.305 120.225 120.570 -0.068 0.000 2.335 197 I HA -0.317 3.853 4.170 0.000 0.000 0.251 197 I C 1.752 177.894 176.117 0.042 0.000 1.129 197 I CA 1.017 62.263 61.300 -0.089 0.000 1.402 197 I CB -0.027 37.892 38.000 -0.136 0.000 1.069 197 I HN 0.302 nan 8.210 nan 0.000 0.424 198 C N 0.542 119.874 119.300 0.052 0.000 2.466 198 C HA -0.119 4.341 4.460 0.000 0.000 0.278 198 C C 2.309 177.388 174.990 0.148 0.000 1.288 198 C CA 0.684 59.762 59.018 0.100 0.000 1.722 198 C CB -1.036 26.730 27.740 0.044 0.000 2.017 198 C HN 0.545 nan 8.230 nan 0.000 0.488 199 D N 0.526 120.988 120.400 0.104 0.000 2.149 199 D HA -0.074 4.566 4.640 0.000 0.000 0.201 199 D C 1.936 178.352 176.300 0.194 0.000 0.972 199 D CA 0.747 54.835 54.000 0.147 0.000 0.835 199 D CB -0.419 40.417 40.800 0.060 0.000 0.966 199 D HN 0.298 nan 8.370 nan 0.000 0.476 200 L N 1.160 122.478 121.223 0.158 0.000 1.994 200 L HA -0.111 4.229 4.340 0.000 0.000 0.208 200 L C 2.211 179.354 176.870 0.455 0.000 1.071 200 L CA 1.857 56.825 54.840 0.214 0.000 0.745 200 L CB -0.818 41.335 42.059 0.156 0.000 0.892 200 L HN -0.034 nan 8.230 nan 0.000 0.431 201 A N -1.452 121.698 122.820 0.551 0.000 1.883 201 A HA -0.321 3.999 4.320 0.000 0.000 0.217 201 A C 2.328 180.185 177.584 0.454 0.000 1.186 201 A CA 2.008 54.419 52.037 0.624 0.000 0.624 201 A CB -1.328 17.973 19.000 0.500 0.000 0.822 201 A HN 0.625 nan 8.150 nan 0.000 0.444 202 Y N 0.606 121.034 120.300 0.215 0.000 2.207 202 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 202 Y C 2.447 178.404 175.900 0.096 0.000 1.156 202 Y CA 2.170 60.346 58.100 0.127 0.000 1.182 202 Y CB -0.568 37.943 38.460 0.085 0.000 0.979 202 Y HN 0.477 nan 8.280 nan 0.000 0.521 203 Q N -1.597 118.241 119.800 0.063 0.000 2.124 203 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 203 Q C 1.955 177.884 176.000 -0.118 0.000 0.977 203 Q CA 1.908 57.651 55.803 -0.100 0.000 0.850 203 Q CB -0.374 28.328 28.738 -0.060 0.000 0.901 203 Q HN 0.575 nan 8.270 nan 0.000 0.429 204 Y N -0.515 119.807 120.300 0.036 0.000 2.181 204 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 204 Y C 2.248 178.024 175.900 -0.207 0.000 1.146 204 Y CA 0.985 59.082 58.100 -0.006 0.000 1.164 204 Y CB -0.315 38.298 38.460 0.255 0.000 0.982 204 Y HN -0.075 nan 8.280 nan 0.000 0.515 205 V N 0.142 120.035 119.914 -0.035 0.000 2.295 205 V HA -0.307 3.813 4.120 0.000 0.000 0.246 205 V C 2.424 178.311 176.094 -0.345 0.000 1.049 205 V CA 1.862 63.999 62.300 -0.271 0.000 1.024 205 V CB -0.414 31.248 31.823 -0.268 0.000 0.648 205 V HN 0.326 nan 8.190 nan 0.000 0.447 206 R N 0.302 120.577 120.500 -0.376 0.000 2.073 206 R HA -0.051 4.289 4.340 0.000 0.000 0.234 206 R C 2.395 178.566 176.300 -0.216 0.000 1.134 206 R CA 1.614 57.513 56.100 -0.335 0.000 0.952 206 R CB -1.302 28.744 30.300 -0.423 0.000 0.850 206 R HN 0.535 nan 8.270 nan 0.000 0.433 207 A N 1.052 123.759 122.820 -0.189 0.000 1.933 207 A HA -0.085 4.235 4.320 0.000 0.000 0.218 207 A C 2.236 179.717 177.584 -0.171 0.000 1.175 207 A CA 1.173 53.145 52.037 -0.107 0.000 0.628 207 A CB -0.455 18.499 19.000 -0.076 0.000 0.814 207 A HN 0.218 nan 8.150 nan 0.000 0.444 208 L N -1.076 119.921 121.223 -0.377 0.000 2.558 208 L HA 0.064 4.404 4.340 0.000 0.000 0.225 208 L C 0.153 176.800 176.870 -0.372 0.000 1.128 208 L CA 0.256 54.731 54.840 -0.608 0.000 0.868 208 L CB -0.403 41.186 42.059 -0.783 0.000 1.006 208 L HN 0.436 nan 8.230 nan 0.000 0.454 209 E N 0.546 120.588 120.200 -0.263 0.000 2.360 209 E HA -0.231 4.119 4.350 0.000 0.000 0.238 209 E C 0.161 176.641 176.600 -0.201 0.000 1.186 209 E CA 0.006 56.295 56.400 -0.185 0.000 0.719 209 E CB -1.577 28.065 29.700 -0.097 0.000 1.236 209 E HN 0.450 nan 8.360 nan 0.000 0.386 210 L N 0.000 121.027 121.223 -0.326 0.000 2.949 210 L HA 0.000 4.340 4.340 0.000 0.000 0.249 210 L CA 0.000 54.670 54.840 -0.284 0.000 0.813 210 L CB 0.000 41.724 42.059 -0.558 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502