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 2xgx_1_B DATA FIRST_RESID 6 DATA SEQUENCE NSLLTMFREL GXXXXPLQIE QFERGKTIFF PGDPAERVYL LVKGAVKLSR DATA SEQUENCE VYESGEEITV ALLRENSVFG VLSLLTGQRS DRFYHAVAFT PVQLFSVPIE DATA SEQUENCE FMQKALIERP ELANVMLQGL SSRILQTEMM IETLAHRDMG SRLVSFLLIL DATA SEQUENCE CRDFGIPSPD GITIDLKLSH QAIAEAIGST RVTVTRLLGD LRESKLIAIH DATA SEQUENCE KKRITVFNPV ALSQQFS 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.530 175.510 0.033 0.000 1.280 6 N CA 0.000 53.066 53.050 0.028 0.000 0.885 6 N CB 0.000 38.500 38.487 0.022 0.000 1.341 7 S N 0.144 115.868 115.700 0.039 0.000 2.651 7 S HA 0.362 4.836 4.470 0.007 0.000 0.259 7 S C 1.876 176.511 174.600 0.059 0.000 1.073 7 S CA -0.099 58.124 58.200 0.039 0.000 1.090 7 S CB 0.382 63.598 63.200 0.026 0.000 1.042 7 S HN 0.228 nan 8.310 nan 0.000 0.581 8 L N 1.429 122.703 121.223 0.084 0.000 2.034 8 L HA -0.151 4.194 4.340 0.007 0.000 0.217 8 L C 2.579 179.553 176.870 0.173 0.000 1.077 8 L CA 1.396 56.329 54.840 0.155 0.000 0.769 8 L CB -0.635 41.508 42.059 0.140 0.000 0.890 8 L HN 0.329 nan 8.230 nan 0.000 0.435 9 L N -0.113 121.177 121.223 0.111 0.000 1.978 9 L HA -0.288 4.057 4.340 0.007 0.000 0.218 9 L C 2.679 179.577 176.870 0.048 0.000 1.075 9 L CA 2.766 57.671 54.840 0.108 0.000 0.767 9 L CB -1.555 40.568 42.059 0.106 0.000 0.890 9 L HN 0.397 nan 8.230 nan 0.000 0.434 10 T N -0.708 113.866 114.554 0.033 0.000 2.665 10 T HA -0.305 4.049 4.350 0.007 0.000 0.268 10 T C 2.201 176.874 174.700 -0.045 0.000 1.035 10 T CA 2.919 65.015 62.100 -0.007 0.000 1.151 10 T CB -0.705 68.163 68.868 -0.001 0.000 0.862 10 T HN 0.439 nan 8.240 nan 0.000 0.438 11 M N 1.120 120.711 119.600 -0.016 0.000 2.180 11 M HA 0.038 4.523 4.480 0.007 0.000 0.260 11 M C 2.359 178.562 176.300 -0.163 0.000 1.071 11 M CA 2.064 57.322 55.300 -0.071 0.000 1.096 11 M CB -2.305 30.280 32.600 -0.025 0.000 1.276 11 M HN 0.338 nan 8.290 nan 0.000 0.426 12 F N -0.263 119.535 119.950 -0.253 0.000 2.202 12 F HA -0.150 4.381 4.527 0.006 0.000 0.301 12 F C 2.603 177.996 175.800 -0.679 0.000 1.082 12 F CA 2.114 59.869 58.000 -0.408 0.000 1.313 12 F CB -0.312 38.469 39.000 -0.365 0.000 1.024 12 F HN 0.341 nan 8.300 nan 0.000 0.495 13 R N 0.197 120.394 120.500 -0.506 0.000 2.237 13 R HA -0.102 4.242 4.340 0.007 0.000 0.219 13 R C 0.684 176.799 176.300 -0.308 0.000 1.080 13 R CA 0.498 56.263 56.100 -0.558 0.000 0.995 13 R CB -0.043 30.091 30.300 -0.277 0.000 0.875 13 R HN 0.202 nan 8.270 nan 0.000 0.462 14 E N -1.016 119.021 120.200 -0.272 0.000 3.196 14 E HA 0.283 4.637 4.350 0.007 0.000 0.268 14 E C 0.195 176.598 176.600 -0.329 0.000 1.430 14 E CA 1.001 57.260 56.400 -0.236 0.000 1.176 14 E CB 0.326 29.903 29.700 -0.205 0.000 1.228 14 E HN 0.063 nan 8.360 nan 0.000 0.730 15 L N -1.664 119.345 121.223 -0.356 0.000 3.296 15 L HA 0.282 4.627 4.340 0.007 0.000 0.512 15 L C 0.310 176.860 176.870 -0.535 0.000 1.304 15 L CA 0.612 55.049 54.840 -0.672 0.000 0.911 15 L CB -2.435 39.060 42.059 -0.941 0.000 1.851 15 L HN 0.890 nan 8.230 nan 0.000 0.764 22 L N 1.764 122.998 121.223 0.018 0.000 2.453 22 L HA 0.537 4.882 4.340 0.007 0.000 0.272 22 L C 0.709 177.750 176.870 0.286 0.000 1.182 22 L CA 0.111 55.020 54.840 0.114 0.000 0.858 22 L CB -0.305 41.778 42.059 0.039 0.000 1.120 22 L HN 0.631 nan 8.230 nan 0.000 0.474 23 Q N 1.179 121.133 119.800 0.256 0.000 2.227 23 Q HA 0.698 5.042 4.340 0.007 0.000 0.245 23 Q C -0.332 175.764 176.000 0.161 0.000 0.926 23 Q CA -0.283 55.637 55.803 0.196 0.000 0.895 23 Q CB 1.571 30.370 28.738 0.101 0.000 1.230 23 Q HN 0.782 nan 8.270 nan 0.000 0.450 24 I N 1.404 121.959 120.570 -0.026 0.000 2.945 24 I HA 0.108 4.283 4.170 0.007 0.000 0.292 24 I C -0.395 175.642 176.117 -0.134 0.000 1.093 24 I CA 0.391 61.512 61.300 -0.298 0.000 1.336 24 I CB 0.745 38.556 38.000 -0.315 0.000 1.435 24 I HN 0.601 nan 8.210 nan 0.000 0.593 25 E N 4.777 124.901 120.200 -0.127 0.000 2.224 25 E HA 0.313 4.667 4.350 0.007 0.000 0.265 25 E C -1.360 175.193 176.600 -0.079 0.000 0.878 25 E CA -0.918 55.434 56.400 -0.081 0.000 0.759 25 E CB 1.414 31.136 29.700 0.036 0.000 1.164 25 E HN 0.351 nan 8.360 nan 0.000 0.414 26 Q N 2.121 121.816 119.800 -0.174 0.000 2.259 26 Q HA 0.418 4.763 4.340 0.007 0.000 0.249 26 Q C -0.751 175.082 176.000 -0.278 0.000 0.914 26 Q CA -0.014 55.715 55.803 -0.123 0.000 0.904 26 Q CB 0.967 29.640 28.738 -0.107 0.000 1.213 26 Q HN 0.441 nan 8.270 nan 0.000 0.428 27 F N 0.622 120.550 119.950 -0.037 0.000 2.539 27 F HA 0.233 4.765 4.527 0.008 0.000 0.328 27 F C 0.493 176.263 175.800 -0.050 0.000 1.148 27 F CA -0.758 57.218 58.000 -0.039 0.000 0.940 27 F CB 1.676 40.645 39.000 -0.051 0.000 1.194 27 F HN 0.396 nan 8.300 nan 0.000 0.438 28 E N 2.369 122.621 120.200 0.087 0.000 2.413 28 E HA 0.058 4.412 4.350 0.007 0.000 0.263 28 E C 0.259 176.877 176.600 0.030 0.000 1.015 28 E CA -0.360 56.060 56.400 0.034 0.000 0.916 28 E CB 0.666 30.371 29.700 0.009 0.000 0.947 28 E HN 0.451 nan 8.360 nan 0.000 0.440 29 R N 1.405 121.891 120.500 -0.022 0.000 2.494 29 R HA -0.094 4.250 4.340 0.007 0.000 0.291 29 R C 0.865 177.124 176.300 -0.069 0.000 0.953 29 R CA 1.350 57.405 56.100 -0.075 0.000 1.098 29 R CB -0.241 29.987 30.300 -0.119 0.000 0.911 29 R HN 0.820 nan 8.270 nan 0.000 0.407 30 G N 3.251 111.998 108.800 -0.088 0.000 2.258 30 G HA2 -0.229 3.736 3.960 0.007 0.000 0.233 30 G HA3 -0.229 3.736 3.960 0.007 0.000 0.233 30 G C -0.249 174.635 174.900 -0.026 0.000 1.006 30 G CA -0.098 44.963 45.100 -0.065 0.000 0.620 30 G HN 0.533 nan 8.290 nan 0.000 0.511 31 K N 2.128 122.534 120.400 0.011 0.000 2.350 31 K HA 0.441 4.766 4.320 0.007 0.000 0.279 31 K C 0.755 177.341 176.600 -0.024 0.000 1.027 31 K CA 0.582 56.911 56.287 0.069 0.000 0.969 31 K CB 1.162 33.771 32.500 0.182 0.000 0.954 31 K HN 0.541 nan 8.250 nan 0.000 0.474 32 T N -0.132 114.375 114.554 -0.078 0.000 2.882 32 T HA 0.351 4.705 4.350 0.007 0.000 0.287 32 T C 1.453 175.945 174.700 -0.347 0.000 0.992 32 T CA -0.597 61.303 62.100 -0.333 0.000 1.076 32 T CB 0.503 69.028 68.868 -0.573 0.000 0.961 32 T HN 0.453 nan 8.240 nan 0.000 0.490 33 I N 1.464 121.668 120.570 -0.609 0.000 2.628 33 I HA 0.264 4.438 4.170 0.007 0.000 0.255 33 I C 0.085 176.033 176.117 -0.281 0.000 1.119 33 I CA 0.151 61.038 61.300 -0.688 0.000 1.448 33 I CB 0.124 37.505 38.000 -1.032 0.000 1.133 33 I HN 0.735 nan 8.210 nan 0.000 0.438 34 F N -1.683 118.117 119.950 -0.250 0.000 2.645 34 F HA 0.644 5.175 4.527 0.007 0.000 0.310 34 F C -1.371 174.366 175.800 -0.106 0.000 1.102 34 F CA -1.991 55.957 58.000 -0.088 0.000 0.952 34 F CB 0.516 39.533 39.000 0.029 0.000 1.326 34 F HN -0.355 nan 8.300 nan 0.000 0.456 35 F N 1.014 121.226 119.950 0.437 0.000 2.492 35 F HA 0.703 5.234 4.527 0.007 0.000 0.327 35 F C -2.357 173.581 175.800 0.229 0.000 1.079 35 F CA -2.715 55.444 58.000 0.265 0.000 0.967 35 F CB 1.933 41.003 39.000 0.115 0.000 1.169 35 F HN 0.209 nan 8.300 nan 0.000 0.472 36 P HA 0.172 nan 4.420 nan 0.000 0.260 36 P C 0.545 177.950 177.300 0.176 0.000 1.185 36 P CA 1.342 64.585 63.100 0.240 0.000 0.763 36 P CB 0.350 32.169 31.700 0.200 0.000 0.776 37 G N 2.628 111.501 108.800 0.122 0.000 2.307 37 G HA2 -0.172 3.792 3.960 0.007 0.000 0.210 37 G HA3 -0.172 3.792 3.960 0.007 0.000 0.210 37 G C -0.148 174.798 174.900 0.078 0.000 1.005 37 G CA -0.467 44.684 45.100 0.085 0.000 0.634 37 G HN 0.482 nan 8.290 nan 0.000 0.496 38 D N 3.315 123.785 120.400 0.117 0.000 2.455 38 D HA 0.453 5.097 4.640 0.007 0.000 0.241 38 D C -2.089 174.221 176.300 0.017 0.000 1.138 38 D CA -0.659 53.402 54.000 0.102 0.000 0.877 38 D CB 0.921 41.826 40.800 0.175 0.000 1.187 38 D HN 0.191 nan 8.370 nan 0.000 0.451 39 P HA 0.136 nan 4.420 nan 0.000 0.271 39 P C -0.643 176.623 177.300 -0.057 0.000 1.216 39 P CA -0.373 62.718 63.100 -0.014 0.000 0.776 39 P CB 0.573 32.276 31.700 0.005 0.000 0.881 40 A N 2.034 124.800 122.820 -0.091 0.000 3.051 40 A HA 0.337 4.661 4.320 0.007 0.000 0.257 40 A C 1.395 178.932 177.584 -0.079 0.000 1.785 40 A CA 0.315 52.272 52.037 -0.134 0.000 1.420 40 A CB -1.565 17.351 19.000 -0.141 0.000 1.063 40 A HN 0.558 nan 8.150 nan 0.000 0.630 41 E N 1.017 121.184 120.200 -0.054 0.000 2.479 41 E HA 0.172 4.527 4.350 0.007 0.000 0.193 41 E C 0.642 177.207 176.600 -0.059 0.000 1.049 41 E CA 0.673 57.051 56.400 -0.037 0.000 0.870 41 E CB -0.216 29.478 29.700 -0.009 0.000 0.944 41 E HN 0.917 nan 8.360 nan 0.000 0.492 42 R N -2.564 117.869 120.500 -0.111 0.000 2.764 42 R HA 0.758 5.103 4.340 0.007 0.000 0.270 42 R C -1.314 174.776 176.300 -0.350 0.000 1.014 42 R CA -0.788 55.179 56.100 -0.221 0.000 0.904 42 R CB 1.631 31.757 30.300 -0.290 0.000 1.236 42 R HN -0.039 nan 8.270 nan 0.000 0.466 43 V N 1.489 121.192 119.914 -0.351 0.000 2.581 43 V HA 0.491 4.615 4.120 0.007 0.000 0.303 43 V C -1.302 174.566 176.094 -0.377 0.000 1.041 43 V CA -0.651 61.502 62.300 -0.244 0.000 0.907 43 V CB 1.530 33.358 31.823 0.008 0.000 0.994 43 V HN 0.599 nan 8.190 nan 0.000 0.442 44 Y N 3.939 124.099 120.300 -0.234 0.000 2.376 44 Y HA 0.660 5.213 4.550 0.006 0.000 0.340 44 Y C -0.375 175.220 175.900 -0.508 0.000 0.965 44 Y CA -0.864 56.945 58.100 -0.485 0.000 1.078 44 Y CB 1.872 39.543 38.460 -1.315 0.000 1.193 44 Y HN 0.470 nan 8.280 nan 0.000 0.452 45 L N 5.473 126.426 121.223 -0.449 0.000 2.276 45 L HA 0.508 4.853 4.340 0.007 0.000 0.286 45 L C -1.060 175.791 176.870 -0.032 0.000 1.024 45 L CA -0.810 53.753 54.840 -0.460 0.000 0.826 45 L CB 0.871 42.196 42.059 -1.225 0.000 1.211 45 L HN 0.726 nan 8.230 nan 0.000 0.422 46 L N 6.044 127.376 121.223 0.182 0.000 2.361 46 L HA 0.294 4.638 4.340 0.007 0.000 0.278 46 L C -0.016 176.897 176.870 0.072 0.000 1.113 46 L CA -0.223 54.727 54.840 0.182 0.000 0.849 46 L CB 1.144 43.316 42.059 0.187 0.000 1.155 46 L HN 0.651 nan 8.230 nan 0.000 0.452 47 V N 3.825 123.761 119.914 0.036 0.000 2.575 47 V HA 0.214 4.338 4.120 0.007 0.000 0.242 47 V C 0.786 176.896 176.094 0.026 0.000 1.045 47 V CA 0.828 63.144 62.300 0.028 0.000 1.065 47 V CB -0.336 31.473 31.823 -0.024 0.000 0.717 47 V HN 0.662 nan 8.190 nan 0.000 0.467 48 K N -0.224 120.186 120.400 0.017 0.000 2.482 48 K HA 0.578 4.902 4.320 0.007 0.000 0.251 48 K C -0.079 176.539 176.600 0.031 0.000 0.936 48 K CA 0.624 56.926 56.287 0.026 0.000 0.791 48 K CB 2.070 34.577 32.500 0.011 0.000 1.213 48 K HN 0.400 nan 8.250 nan 0.000 0.428 49 G N 1.081 109.911 108.800 0.050 0.000 2.466 49 G HA2 0.144 4.108 3.960 0.007 0.000 0.316 49 G HA3 0.144 4.108 3.960 0.007 0.000 0.316 49 G C -1.598 173.336 174.900 0.057 0.000 1.270 49 G CA -0.435 44.686 45.100 0.035 0.000 0.982 49 G HN 0.726 nan 8.290 nan 0.000 0.506 50 A N -1.087 121.726 122.820 -0.010 0.000 2.353 50 A HA 0.806 5.130 4.320 0.007 0.000 0.299 50 A C -0.379 177.140 177.584 -0.108 0.000 1.089 50 A CA -0.151 51.861 52.037 -0.043 0.000 0.736 50 A CB 1.932 20.788 19.000 -0.240 0.000 1.195 50 A HN 1.858 nan 8.150 nan 0.000 0.447 51 V N 2.509 122.285 119.914 -0.230 0.000 2.472 51 V HA 0.459 4.583 4.120 0.007 0.000 0.290 51 V C 0.226 176.078 176.094 -0.404 0.000 1.037 51 V CA -0.557 61.508 62.300 -0.392 0.000 0.908 51 V CB 1.767 33.156 31.823 -0.723 0.000 0.985 51 V HN 0.864 nan 8.190 nan 0.000 0.454 52 K N 5.454 125.626 120.400 -0.380 0.000 2.389 52 K HA 0.561 4.885 4.320 0.007 0.000 0.261 52 K C -1.102 175.258 176.600 -0.400 0.000 1.014 52 K CA -0.550 55.515 56.287 -0.370 0.000 0.920 52 K CB 0.758 33.089 32.500 -0.281 0.000 1.149 52 K HN 0.616 nan 8.250 nan 0.000 0.444 53 L N 3.354 124.358 121.223 -0.365 0.000 2.349 53 L HA 0.365 4.710 4.340 0.007 0.000 0.275 53 L C 0.168 176.856 176.870 -0.304 0.000 1.115 53 L CA -0.299 54.353 54.840 -0.314 0.000 0.820 53 L CB 1.327 43.242 42.059 -0.241 0.000 1.135 53 L HN 0.815 nan 8.230 nan 0.000 0.445 54 S N 2.356 117.915 115.700 -0.235 0.000 2.625 54 S HA 0.670 5.145 4.470 0.007 0.000 0.271 54 S C -1.015 173.583 174.600 -0.002 0.000 1.161 54 S CA -1.120 56.984 58.200 -0.160 0.000 0.820 54 S CB 2.266 65.436 63.200 -0.051 0.000 1.137 54 S HN 0.650 nan 8.310 nan 0.000 0.470 55 R N 0.873 121.409 120.500 0.060 0.000 2.494 55 R HA 0.753 5.098 4.340 0.007 0.000 0.305 55 R C -1.738 174.635 176.300 0.123 0.000 0.959 55 R CA -0.572 55.633 56.100 0.174 0.000 0.864 55 R CB 1.552 31.947 30.300 0.158 0.000 1.159 55 R HN 0.620 nan 8.270 nan 0.000 0.446 56 V N 5.144 125.099 119.914 0.070 0.000 2.459 56 V HA 0.419 4.544 4.120 0.007 0.000 0.295 56 V C -0.797 175.271 176.094 -0.043 0.000 1.029 56 V CA -0.665 61.699 62.300 0.106 0.000 0.874 56 V CB 1.199 33.092 31.823 0.116 0.000 0.985 56 V HN 0.688 nan 8.190 nan 0.000 0.438 57 Y N 1.213 121.564 120.300 0.085 0.000 2.488 57 Y HA 0.489 5.043 4.550 0.007 0.000 0.325 57 Y C 1.730 177.660 175.900 0.050 0.000 1.204 57 Y CA 0.102 58.241 58.100 0.065 0.000 1.229 57 Y CB 1.154 39.646 38.460 0.053 0.000 1.274 57 Y HN 0.734 nan 8.280 nan 0.000 0.493 58 E N -0.036 120.279 120.200 0.192 0.000 2.147 58 E HA -0.250 4.105 4.350 0.007 0.000 0.199 58 E C 2.013 178.678 176.600 0.108 0.000 1.005 58 E CA 2.061 58.529 56.400 0.114 0.000 0.810 58 E CB -1.065 28.689 29.700 0.090 0.000 0.736 58 E HN 0.666 nan 8.360 nan 0.000 0.460 59 S N -1.684 114.095 115.700 0.131 0.000 2.442 59 S HA 0.213 4.688 4.470 0.007 0.000 0.236 59 S C 2.209 176.859 174.600 0.084 0.000 1.007 59 S CA 1.409 59.660 58.200 0.086 0.000 0.965 59 S CB -0.177 63.059 63.200 0.060 0.000 0.773 59 S HN 1.840 nan 8.310 nan 0.000 0.504 60 G N 1.112 109.981 108.800 0.116 0.000 2.232 60 G HA2 -0.294 3.670 3.960 0.007 0.000 0.226 60 G HA3 -0.294 3.670 3.960 0.007 0.000 0.226 60 G C -0.067 174.908 174.900 0.125 0.000 0.996 60 G CA 0.191 45.353 45.100 0.103 0.000 0.626 60 G HN 0.979 nan 8.290 nan 0.000 0.509 61 E N 1.172 121.450 120.200 0.129 0.000 2.390 61 E HA 0.531 4.885 4.350 0.007 0.000 0.261 61 E C -0.155 176.579 176.600 0.224 0.000 1.076 61 E CA -0.012 56.458 56.400 0.117 0.000 0.905 61 E CB 0.530 30.247 29.700 0.028 0.000 0.984 61 E HN 0.484 nan 8.360 nan 0.000 0.427 62 E N 2.070 122.379 120.200 0.182 0.000 2.336 62 E HA 0.506 4.861 4.350 0.007 0.000 0.267 62 E C -0.869 175.831 176.600 0.167 0.000 0.906 62 E CA -1.011 55.526 56.400 0.228 0.000 0.781 62 E CB 2.000 31.810 29.700 0.183 0.000 1.261 62 E HN 0.445 nan 8.360 nan 0.000 0.436 63 I N 0.872 121.554 120.570 0.186 0.000 2.533 63 I HA 0.171 4.346 4.170 0.007 0.000 0.290 63 I C -0.533 175.586 176.117 0.004 0.000 1.056 63 I CA -0.309 61.050 61.300 0.097 0.000 1.057 63 I CB 2.366 40.474 38.000 0.180 0.000 1.240 63 I HN 0.342 nan 8.210 nan 0.000 0.423 64 T N 5.398 119.912 114.554 -0.067 0.000 2.749 64 T HA 0.188 4.543 4.350 0.007 0.000 0.295 64 T C 0.839 175.443 174.700 -0.160 0.000 0.936 64 T CA -0.253 61.765 62.100 -0.138 0.000 1.060 64 T CB 1.519 70.284 68.868 -0.172 0.000 0.904 64 T HN 0.331 nan 8.240 nan 0.000 0.500 65 V N 2.155 121.934 119.914 -0.224 0.000 3.125 65 V HA 0.478 4.603 4.120 0.007 0.000 0.249 65 V C 0.798 176.785 176.094 -0.178 0.000 1.113 65 V CA 0.878 63.034 62.300 -0.239 0.000 1.106 65 V CB 0.187 31.704 31.823 -0.511 0.000 0.768 65 V HN 1.010 nan 8.190 nan 0.000 0.468 66 A N -0.466 122.236 122.820 -0.196 0.000 2.589 66 A HA 0.705 5.030 4.320 0.007 0.000 0.296 66 A C -1.446 176.025 177.584 -0.188 0.000 1.062 66 A CA -0.343 51.604 52.037 -0.149 0.000 0.686 66 A CB 1.357 20.275 19.000 -0.137 0.000 1.282 66 A HN 0.110 nan 8.150 nan 0.000 0.404 67 L N 3.033 124.180 121.223 -0.126 0.000 2.356 67 L HA 0.351 4.695 4.340 0.007 0.000 0.264 67 L C -0.704 176.144 176.870 -0.037 0.000 1.029 67 L CA -0.330 54.421 54.840 -0.149 0.000 0.897 67 L CB 0.714 42.709 42.059 -0.107 0.000 1.256 67 L HN 0.669 nan 8.230 nan 0.000 0.444 68 L N 3.770 124.908 121.223 -0.142 0.000 2.461 68 L HA 0.317 4.661 4.340 0.007 0.000 0.272 68 L C 0.563 177.454 176.870 0.036 0.000 1.197 68 L CA 0.104 54.867 54.840 -0.128 0.000 0.836 68 L CB 0.417 42.267 42.059 -0.349 0.000 1.105 68 L HN 0.577 nan 8.230 nan 0.000 0.477 69 R N 2.483 122.974 120.500 -0.015 0.000 2.873 69 R HA 0.341 4.685 4.340 0.007 0.000 0.264 69 R C -0.704 175.582 176.300 -0.023 0.000 1.026 69 R CA -0.758 55.315 56.100 -0.045 0.000 1.002 69 R CB 1.205 31.235 30.300 -0.449 0.000 1.174 69 R HN 0.603 nan 8.270 nan 0.000 0.488 70 E N 1.564 121.767 120.200 0.006 0.000 2.608 70 E HA -0.160 4.194 4.350 0.007 0.000 0.259 70 E C -0.263 176.333 176.600 -0.006 0.000 0.951 70 E CA 0.994 57.404 56.400 0.018 0.000 0.945 70 E CB 0.086 29.801 29.700 0.024 0.000 0.916 70 E HN 0.709 nan 8.360 nan 0.000 0.477 71 N N 0.467 119.179 118.700 0.020 0.000 2.979 71 N HA -0.157 4.587 4.740 0.007 0.000 0.234 71 N C -1.218 174.309 175.510 0.028 0.000 0.938 71 N CA 1.021 54.083 53.050 0.020 0.000 0.961 71 N CB -0.642 37.852 38.487 0.012 0.000 1.089 71 N HN 0.241 nan 8.380 nan 0.000 0.576 72 S N 0.200 115.928 115.700 0.047 0.000 2.499 72 S HA 0.390 4.864 4.470 0.007 0.000 0.275 72 S C 0.579 175.290 174.600 0.185 0.000 1.257 72 S CA -0.639 57.613 58.200 0.087 0.000 1.050 72 S CB 1.488 64.720 63.200 0.053 0.000 0.937 72 S HN 0.167 nan 8.310 nan 0.000 0.490 73 V N 5.202 125.212 119.914 0.160 0.000 2.811 73 V HA 0.506 4.631 4.120 0.007 0.000 0.302 73 V C -0.035 176.270 176.094 0.351 0.000 1.063 73 V CA 0.093 62.501 62.300 0.180 0.000 1.088 73 V CB -0.337 31.586 31.823 0.166 0.000 0.982 73 V HN 0.835 nan 8.190 nan 0.000 0.485 74 F N -0.304 119.737 119.950 0.152 0.000 3.052 74 F HA 0.758 5.289 4.527 0.006 0.000 0.323 74 F C 0.526 176.534 175.800 0.347 0.000 1.178 74 F CA -0.444 57.669 58.000 0.189 0.000 0.892 74 F CB 1.272 40.337 39.000 0.109 0.000 1.416 74 F HN 0.896 nan 8.300 nan 0.000 0.488 75 G N 0.669 109.738 108.800 0.449 0.000 2.198 75 G HA2 -0.222 3.742 3.960 0.007 0.000 0.257 75 G HA3 -0.222 3.742 3.960 0.007 0.000 0.257 75 G C 0.348 175.334 174.900 0.142 0.000 1.042 75 G CA 0.201 45.504 45.100 0.337 0.000 0.791 75 G HN 1.113 nan 8.290 nan 0.000 0.502 76 V N -0.039 119.973 119.914 0.164 0.000 2.490 76 V HA -0.171 3.953 4.120 0.007 0.000 0.250 76 V C 2.787 178.913 176.094 0.054 0.000 1.061 76 V CA 2.459 64.826 62.300 0.111 0.000 1.064 76 V CB -0.206 31.701 31.823 0.139 0.000 0.670 76 V HN 0.688 nan 8.190 nan 0.000 0.461 77 L N 1.213 122.445 121.223 0.015 0.000 2.137 77 L HA -0.207 4.138 4.340 0.007 0.000 0.213 77 L C 2.634 179.490 176.870 -0.022 0.000 1.085 77 L CA 2.682 57.511 54.840 -0.018 0.000 0.760 77 L CB -0.883 41.106 42.059 -0.116 0.000 0.893 77 L HN 0.549 nan 8.230 nan 0.000 0.434 78 S N -1.294 114.384 115.700 -0.036 0.000 2.419 78 S HA -0.173 4.301 4.470 0.007 0.000 0.233 78 S C 1.947 176.539 174.600 -0.013 0.000 1.016 78 S CA 1.423 59.601 58.200 -0.037 0.000 0.974 78 S CB -0.936 62.232 63.200 -0.053 0.000 0.786 78 S HN 0.581 nan 8.310 nan 0.000 0.492 79 L N -0.264 120.962 121.223 0.005 0.000 2.217 79 L HA 0.038 4.382 4.340 0.007 0.000 0.211 79 L C 2.139 179.017 176.870 0.014 0.000 1.107 79 L CA 0.369 55.217 54.840 0.013 0.000 0.783 79 L CB -0.473 41.602 42.059 0.028 0.000 0.919 79 L HN 0.277 nan 8.230 nan 0.000 0.442 80 L N -0.661 120.572 121.223 0.017 0.000 2.068 80 L HA -0.084 4.260 4.340 0.007 0.000 0.204 80 L C 2.511 179.387 176.870 0.011 0.000 1.076 80 L CA 2.310 57.162 54.840 0.019 0.000 0.753 80 L CB -1.019 41.058 42.059 0.030 0.000 0.910 80 L HN 0.409 nan 8.230 nan 0.000 0.439 81 T N -5.864 108.692 114.554 0.004 0.000 2.989 81 T HA 0.484 4.839 4.350 0.007 0.000 0.250 81 T C 1.284 175.980 174.700 -0.008 0.000 0.981 81 T CA 0.506 62.607 62.100 0.001 0.000 0.980 81 T CB 0.237 69.109 68.868 0.006 0.000 1.133 81 T HN 0.394 nan 8.240 nan 0.000 0.489 82 G N 1.303 110.093 108.800 -0.016 0.000 2.574 82 G HA2 -0.227 3.737 3.960 0.007 0.000 0.286 82 G HA3 -0.227 3.737 3.960 0.007 0.000 0.286 82 G C 1.121 176.008 174.900 -0.022 0.000 1.212 82 G CA 1.776 46.863 45.100 -0.021 0.000 0.979 82 G HN 1.056 nan 8.290 nan 0.000 0.557 83 Q N -0.493 119.298 119.800 -0.016 0.000 2.050 83 Q HA -0.069 4.275 4.340 0.007 0.000 0.202 83 Q C 2.690 178.686 176.000 -0.007 0.000 0.980 83 Q CA 3.002 58.799 55.803 -0.010 0.000 0.840 83 Q CB -0.682 28.052 28.738 -0.006 0.000 0.898 83 Q HN 1.104 nan 8.270 nan 0.000 0.424 84 R N 0.587 121.084 120.500 -0.005 0.000 2.346 84 R HA -0.224 4.121 4.340 0.007 0.000 0.244 84 R C 0.896 177.199 176.300 0.004 0.000 1.074 84 R CA 2.420 58.520 56.100 -0.000 0.000 0.910 84 R CB -0.771 29.530 30.300 0.000 0.000 0.970 84 R HN 0.750 nan 8.270 nan 0.000 0.432 85 S N -0.743 114.960 115.700 0.004 0.000 2.634 85 S HA 0.441 4.915 4.470 0.007 0.000 0.296 85 S C -1.067 173.534 174.600 0.003 0.000 1.104 85 S CA -1.182 57.027 58.200 0.014 0.000 0.920 85 S CB 2.625 65.844 63.200 0.033 0.000 1.111 85 S HN 0.162 nan 8.310 nan 0.000 0.493 86 D N 0.427 120.838 120.400 0.019 0.000 2.326 86 D HA 0.458 5.102 4.640 0.007 0.000 0.251 86 D C -0.093 176.185 176.300 -0.037 0.000 1.023 86 D CA -0.529 53.470 54.000 -0.001 0.000 0.966 86 D CB 0.801 41.618 40.800 0.028 0.000 1.156 86 D HN 0.414 nan 8.370 nan 0.000 0.494 87 R N -0.019 120.407 120.500 -0.122 0.000 2.679 87 R HA 0.117 4.461 4.340 0.007 0.000 0.268 87 R C 0.524 176.771 176.300 -0.090 0.000 1.044 87 R CA 0.339 56.281 56.100 -0.264 0.000 1.105 87 R CB 0.075 30.197 30.300 -0.297 0.000 0.989 87 R HN 0.502 nan 8.270 nan 0.000 0.447 88 F N -1.281 118.626 119.950 -0.072 0.000 2.817 88 F HA 0.419 4.949 4.527 0.006 0.000 0.333 88 F C -0.662 175.168 175.800 0.049 0.000 1.085 88 F CA -0.866 57.095 58.000 -0.066 0.000 1.170 88 F CB 0.071 38.961 39.000 -0.184 0.000 1.066 88 F HN 0.180 nan 8.300 nan 0.000 0.564 89 Y N 0.942 121.209 120.300 -0.053 0.000 2.488 89 Y HA 0.517 5.071 4.550 0.006 0.000 0.325 89 Y C -0.191 175.908 175.900 0.331 0.000 1.204 89 Y CA -2.127 56.070 58.100 0.162 0.000 1.229 89 Y CB 0.365 38.886 38.460 0.102 0.000 1.274 89 Y HN 0.005 nan 8.280 nan 0.000 0.493 90 H N 0.926 120.172 119.070 0.293 0.000 2.638 90 H HA 0.690 5.250 4.556 0.007 0.000 0.303 90 H C -1.232 173.974 175.328 -0.204 0.000 1.034 90 H CA -1.142 54.953 56.048 0.078 0.000 1.225 90 H CB 0.442 30.249 29.762 0.075 0.000 1.394 90 H HN 0.691 nan 8.280 nan 0.000 0.477 91 A N 5.306 127.742 122.820 -0.640 0.000 2.260 91 A HA 0.619 4.943 4.320 0.007 0.000 0.308 91 A C -0.878 176.170 177.584 -0.894 0.000 1.254 91 A CA -0.502 50.937 52.037 -0.997 0.000 0.874 91 A CB 0.356 18.273 19.000 -1.805 0.000 1.153 91 A HN 0.486 nan 8.150 nan 0.000 0.527 92 V N 1.770 121.247 119.914 -0.729 0.000 2.760 92 V HA 0.595 4.719 4.120 0.007 0.000 0.309 92 V C 0.526 176.389 176.094 -0.386 0.000 1.077 92 V CA -0.542 61.421 62.300 -0.562 0.000 0.910 92 V CB 1.860 33.369 31.823 -0.524 0.000 1.008 92 V HN 1.196 nan 8.190 nan 0.000 0.424 93 A N 3.301 125.936 122.820 -0.310 0.000 2.473 93 A HA 0.279 4.604 4.320 0.007 0.000 0.282 93 A C 0.560 178.084 177.584 -0.100 0.000 1.163 93 A CA 0.167 52.092 52.037 -0.186 0.000 0.827 93 A CB -0.558 18.387 19.000 -0.092 0.000 1.098 93 A HN 0.918 nan 8.150 nan 0.000 0.515 94 F N 2.894 122.702 119.950 -0.236 0.000 2.456 94 F HA 0.030 4.562 4.527 0.009 0.000 0.298 94 F C 1.516 177.211 175.800 -0.176 0.000 1.104 94 F CA 1.688 59.563 58.000 -0.209 0.000 1.435 94 F CB 0.346 39.202 39.000 -0.240 0.000 1.078 94 F HN 0.609 nan 8.300 nan 0.000 0.546 95 T N -2.978 111.525 114.554 -0.085 0.000 2.831 95 T HA 0.489 4.844 4.350 0.007 0.000 0.287 95 T C -2.886 171.770 174.700 -0.073 0.000 1.070 95 T CA -2.447 59.578 62.100 -0.124 0.000 1.010 95 T CB 1.366 70.181 68.868 -0.088 0.000 1.264 95 T HN -0.384 nan 8.240 nan 0.000 0.532 96 P HA 0.353 nan 4.420 nan 0.000 0.265 96 P C -1.026 176.277 177.300 0.006 0.000 1.193 96 P CA -0.188 62.902 63.100 -0.016 0.000 0.765 96 P CB 0.429 32.117 31.700 -0.021 0.000 0.823 97 V N 4.716 124.660 119.914 0.051 0.000 2.823 97 V HA 0.384 4.508 4.120 0.007 0.000 0.312 97 V C -0.212 175.945 176.094 0.105 0.000 1.072 97 V CA -0.513 61.826 62.300 0.065 0.000 0.937 97 V CB 2.090 33.939 31.823 0.044 0.000 1.013 97 V HN 0.446 nan 8.190 nan 0.000 0.430 98 Q N 4.372 124.206 119.800 0.056 0.000 2.323 98 Q HA 0.806 5.151 4.340 0.007 0.000 0.271 98 Q C -1.549 174.439 176.000 -0.021 0.000 1.048 98 Q CA -0.768 55.041 55.803 0.010 0.000 0.792 98 Q CB 2.870 31.575 28.738 -0.055 0.000 1.280 98 Q HN 0.628 nan 8.270 nan 0.000 0.441 99 L N -2.066 119.124 121.223 -0.054 0.000 2.600 99 L HA 0.710 5.054 4.340 0.007 0.000 0.257 99 L C -1.469 175.266 176.870 -0.225 0.000 1.048 99 L CA -0.856 53.951 54.840 -0.054 0.000 0.869 99 L CB 0.851 43.009 42.059 0.165 0.000 1.482 99 L HN 0.394 nan 8.230 nan 0.000 0.408 100 F N -0.211 119.777 119.950 0.064 0.000 2.497 100 F HA 0.836 5.368 4.527 0.007 0.000 0.331 100 F C 0.567 176.429 175.800 0.103 0.000 1.060 100 F CA -0.251 57.806 58.000 0.094 0.000 0.989 100 F CB 2.087 41.159 39.000 0.120 0.000 1.245 100 F HN 0.674 nan 8.300 nan 0.000 0.486 101 S N 1.667 117.568 115.700 0.336 0.000 2.536 101 S HA 0.455 4.929 4.470 0.007 0.000 0.246 101 S C -1.726 172.909 174.600 0.059 0.000 1.077 101 S CA -0.655 57.589 58.200 0.074 0.000 1.091 101 S CB 0.495 63.751 63.200 0.092 0.000 1.148 101 S HN 0.800 nan 8.310 nan 0.000 0.447 102 V N 4.284 124.218 119.914 0.034 0.000 2.532 102 V HA 0.857 4.981 4.120 0.007 0.000 0.295 102 V C -2.770 173.307 176.094 -0.028 0.000 1.041 102 V CA -2.320 59.978 62.300 -0.003 0.000 0.926 102 V CB 1.298 33.047 31.823 -0.122 0.000 0.992 102 V HN 0.670 nan 8.190 nan 0.000 0.457 103 P HA 0.226 nan 4.420 nan 0.000 0.271 103 P C 0.724 178.050 177.300 0.044 0.000 1.216 103 P CA -0.140 62.980 63.100 0.033 0.000 0.771 103 P CB 0.944 32.685 31.700 0.069 0.000 0.864 104 I N 3.972 124.539 120.570 -0.005 0.000 2.118 104 I HA -0.317 3.857 4.170 0.007 0.000 0.241 104 I C 1.994 178.123 176.117 0.020 0.000 1.070 104 I CA 1.834 63.131 61.300 -0.006 0.000 1.327 104 I CB -0.656 37.331 38.000 -0.021 0.000 1.034 104 I HN 0.438 nan 8.210 nan 0.000 0.405 105 E N -0.200 120.008 120.200 0.013 0.000 2.187 105 E HA -0.322 4.033 4.350 0.007 0.000 0.199 105 E C 2.255 178.880 176.600 0.040 0.000 1.004 105 E CA 1.594 57.995 56.400 0.001 0.000 0.813 105 E CB -1.332 28.345 29.700 -0.038 0.000 0.736 105 E HN 0.501 nan 8.360 nan 0.000 0.468 106 F N 1.268 121.177 119.950 -0.067 0.000 2.146 106 F HA -0.063 4.468 4.527 0.007 0.000 0.298 106 F C 2.418 178.155 175.800 -0.105 0.000 1.096 106 F CA 0.781 58.733 58.000 -0.080 0.000 1.275 106 F CB -0.334 38.615 39.000 -0.085 0.000 1.008 106 F HN -0.081 nan 8.300 nan 0.000 0.480 107 M N -0.267 119.393 119.600 0.100 0.000 2.065 107 M HA -0.270 4.215 4.480 0.007 0.000 0.259 107 M C 2.190 178.484 176.300 -0.009 0.000 1.071 107 M CA 1.690 56.968 55.300 -0.036 0.000 1.109 107 M CB -1.231 31.327 32.600 -0.069 0.000 1.313 107 M HN 0.120 nan 8.290 nan 0.000 0.408 108 Q N 0.374 120.179 119.800 0.009 0.000 1.998 108 Q HA -0.216 4.128 4.340 0.007 0.000 0.209 108 Q C 2.329 178.336 176.000 0.012 0.000 1.002 108 Q CA 3.648 59.453 55.803 0.003 0.000 0.858 108 Q CB -0.950 27.788 28.738 0.000 0.000 0.932 108 Q HN 0.605 nan 8.270 nan 0.000 0.416 109 K N 0.159 120.580 120.400 0.035 0.000 2.113 109 K HA -0.106 4.219 4.320 0.007 0.000 0.208 109 K C 2.147 178.780 176.600 0.055 0.000 1.047 109 K CA 1.882 58.195 56.287 0.043 0.000 0.928 109 K CB -1.451 31.076 32.500 0.046 0.000 0.716 109 K HN 0.425 nan 8.250 nan 0.000 0.446 110 A N 0.895 123.754 122.820 0.065 0.000 1.845 110 A HA 0.018 4.343 4.320 0.007 0.000 0.215 110 A C 2.529 180.089 177.584 -0.039 0.000 1.195 110 A CA 1.612 53.642 52.037 -0.012 0.000 0.616 110 A CB -0.407 18.525 19.000 -0.113 0.000 0.832 110 A HN 0.454 nan 8.150 nan 0.000 0.443 111 L N -0.422 120.775 121.223 -0.044 0.000 2.042 111 L HA -0.206 4.138 4.340 0.007 0.000 0.210 111 L C 2.491 179.348 176.870 -0.023 0.000 1.076 111 L CA 1.309 56.125 54.840 -0.040 0.000 0.749 111 L CB -0.650 41.388 42.059 -0.035 0.000 0.893 111 L HN 0.385 nan 8.230 nan 0.000 0.432 112 I N -0.169 120.393 120.570 -0.013 0.000 2.145 112 I HA -0.355 3.819 4.170 0.007 0.000 0.244 112 I C 2.400 178.511 176.117 -0.010 0.000 1.075 112 I CA 1.768 63.062 61.300 -0.009 0.000 1.332 112 I CB -0.274 37.723 38.000 -0.004 0.000 1.033 112 I HN 0.358 nan 8.210 nan 0.000 0.410 113 E N 0.066 120.260 120.200 -0.009 0.000 2.127 113 E HA 0.030 4.385 4.350 0.007 0.000 0.191 113 E C 1.439 178.029 176.600 -0.017 0.000 0.964 113 E CA 0.377 56.772 56.400 -0.009 0.000 0.832 113 E CB 0.040 29.739 29.700 -0.001 0.000 0.790 113 E HN 0.391 nan 8.360 nan 0.000 0.465 114 R N 2.102 122.586 120.500 -0.027 0.000 2.666 114 R HA 0.240 4.584 4.340 0.007 0.000 0.275 114 R C -2.348 173.931 176.300 -0.035 0.000 1.266 114 R CA -1.474 54.605 56.100 -0.035 0.000 1.401 114 R CB -0.624 29.645 30.300 -0.052 0.000 1.145 114 R HN -0.043 nan 8.270 nan 0.000 0.581 115 P HA -0.241 nan 4.420 nan 0.000 0.215 115 P C 0.714 178.002 177.300 -0.020 0.000 1.157 115 P CA 1.490 64.579 63.100 -0.020 0.000 0.874 115 P CB 0.339 32.031 31.700 -0.013 0.000 0.790 116 E N -0.488 119.701 120.200 -0.019 0.000 2.217 116 E HA -0.262 4.092 4.350 0.007 0.000 0.219 116 E C 1.856 178.445 176.600 -0.018 0.000 1.070 116 E CA 1.481 57.871 56.400 -0.016 0.000 0.889 116 E CB -1.524 28.165 29.700 -0.018 0.000 0.768 116 E HN 0.161 nan 8.360 nan 0.000 0.465 117 L N 0.418 121.622 121.223 -0.032 0.000 2.042 117 L HA -0.178 4.167 4.340 0.007 0.000 0.210 117 L C 2.127 178.983 176.870 -0.024 0.000 1.076 117 L CA 2.192 57.008 54.840 -0.040 0.000 0.749 117 L CB -0.913 41.095 42.059 -0.085 0.000 0.893 117 L HN 0.162 nan 8.230 nan 0.000 0.432 118 A N -0.227 122.579 122.820 -0.023 0.000 1.869 118 A HA -0.381 3.944 4.320 0.007 0.000 0.218 118 A C 2.275 179.861 177.584 0.004 0.000 1.203 118 A CA 2.432 54.463 52.037 -0.010 0.000 0.638 118 A CB -1.339 17.655 19.000 -0.010 0.000 0.831 118 A HN 0.740 nan 8.150 nan 0.000 0.450 119 N N -0.513 118.189 118.700 0.004 0.000 2.018 119 N HA -0.184 4.560 4.740 0.007 0.000 0.196 119 N C 1.648 177.169 175.510 0.019 0.000 1.043 119 N CA 2.139 55.195 53.050 0.010 0.000 0.856 119 N CB -0.227 38.264 38.487 0.007 0.000 1.042 119 N HN 0.219 nan 8.380 nan 0.000 0.423 120 V N 1.257 121.182 119.914 0.019 0.000 2.324 120 V HA -0.284 3.840 4.120 0.007 0.000 0.250 120 V C 2.540 178.666 176.094 0.053 0.000 1.060 120 V CA 1.438 63.759 62.300 0.034 0.000 1.042 120 V CB -0.536 31.308 31.823 0.034 0.000 0.650 120 V HN 0.468 nan 8.190 nan 0.000 0.450 121 M N -0.694 118.935 119.600 0.050 0.000 2.067 121 M HA -0.115 4.370 4.480 0.007 0.000 0.260 121 M C 2.253 178.590 176.300 0.063 0.000 1.069 121 M CA 1.876 57.218 55.300 0.070 0.000 1.117 121 M CB -1.085 31.541 32.600 0.044 0.000 1.334 121 M HN 0.295 nan 8.290 nan 0.000 0.407 122 L N -0.276 120.973 121.223 0.043 0.000 2.079 122 L HA -0.276 4.068 4.340 0.007 0.000 0.210 122 L C 2.531 179.425 176.870 0.041 0.000 1.081 122 L CA 1.285 56.148 54.840 0.039 0.000 0.752 122 L CB -0.652 41.423 42.059 0.028 0.000 0.896 122 L HN 0.438 nan 8.230 nan 0.000 0.433 123 Q N -0.480 119.344 119.800 0.039 0.000 2.119 123 Q HA -0.124 4.220 4.340 0.007 0.000 0.201 123 Q C 2.360 178.386 176.000 0.044 0.000 0.972 123 Q CA 1.333 57.158 55.803 0.036 0.000 0.847 123 Q CB -0.409 28.348 28.738 0.031 0.000 0.903 123 Q HN 0.614 nan 8.270 nan 0.000 0.433 124 G N 1.163 109.999 108.800 0.059 0.000 2.446 124 G HA2 -0.241 3.724 3.960 0.007 0.000 0.217 124 G HA3 -0.241 3.724 3.960 0.007 0.000 0.217 124 G C 1.345 176.288 174.900 0.071 0.000 1.168 124 G CA 0.710 45.853 45.100 0.071 0.000 0.771 124 G HN 0.114 nan 8.290 nan 0.000 0.551 125 L N 1.088 122.356 121.223 0.075 0.000 2.027 125 L HA 0.012 4.357 4.340 0.007 0.000 0.206 125 L C 3.176 180.081 176.870 0.058 0.000 1.074 125 L CA 1.676 56.560 54.840 0.075 0.000 0.745 125 L CB -0.799 41.305 42.059 0.074 0.000 0.898 125 L HN 0.147 nan 8.230 nan 0.000 0.433 126 S N -0.983 114.745 115.700 0.047 0.000 2.368 126 S HA -0.299 4.175 4.470 0.007 0.000 0.226 126 S C 2.234 176.854 174.600 0.032 0.000 1.044 126 S CA 1.802 60.025 58.200 0.037 0.000 1.062 126 S CB -0.629 62.589 63.200 0.030 0.000 0.931 126 S HN 0.510 nan 8.310 nan 0.000 0.440 127 S N 0.811 116.529 115.700 0.030 0.000 2.387 127 S HA -0.124 4.350 4.470 0.007 0.000 0.230 127 S C 1.946 176.560 174.600 0.022 0.000 1.035 127 S CA 1.151 59.363 58.200 0.020 0.000 1.014 127 S CB -0.181 63.028 63.200 0.016 0.000 0.836 127 S HN 0.413 nan 8.310 nan 0.000 0.466 128 R N -0.003 120.520 120.500 0.038 0.000 2.073 128 R HA 0.114 4.459 4.340 0.007 0.000 0.229 128 R C 2.319 178.645 176.300 0.043 0.000 1.120 128 R CA 1.511 57.638 56.100 0.043 0.000 0.967 128 R CB -0.413 29.930 30.300 0.071 0.000 0.862 128 R HN 0.470 nan 8.270 nan 0.000 0.436 129 I N 1.064 121.663 120.570 0.047 0.000 2.151 129 I HA -0.355 3.819 4.170 0.007 0.000 0.243 129 I C 2.178 178.315 176.117 0.033 0.000 1.080 129 I CA 1.521 62.848 61.300 0.045 0.000 1.339 129 I CB -0.314 37.711 38.000 0.043 0.000 1.039 129 I HN 0.188 nan 8.210 nan 0.000 0.409 130 L N -0.089 121.149 121.223 0.025 0.000 2.046 130 L HA -0.236 4.108 4.340 0.007 0.000 0.208 130 L C 2.689 179.567 176.870 0.013 0.000 1.077 130 L CA 1.437 56.287 54.840 0.017 0.000 0.747 130 L CB -0.695 41.370 42.059 0.010 0.000 0.896 130 L HN 0.365 nan 8.230 nan 0.000 0.432 131 Q N -0.631 119.174 119.800 0.008 0.000 2.079 131 Q HA -0.138 4.206 4.340 0.007 0.000 0.200 131 Q C 2.174 178.182 176.000 0.012 0.000 0.974 131 Q CA 1.858 57.661 55.803 -0.001 0.000 0.840 131 Q CB -0.386 28.342 28.738 -0.017 0.000 0.898 131 Q HN 0.492 nan 8.270 nan 0.000 0.430 132 T N 1.622 116.190 114.554 0.022 0.000 2.720 132 T HA -0.176 4.179 4.350 0.007 0.000 0.268 132 T C 1.547 176.266 174.700 0.032 0.000 1.037 132 T CA 1.516 63.634 62.100 0.030 0.000 1.144 132 T CB -0.199 68.696 68.868 0.045 0.000 0.864 132 T HN 0.349 nan 8.240 nan 0.000 0.444 133 E N 0.694 120.912 120.200 0.030 0.000 2.110 133 E HA -0.071 4.284 4.350 0.007 0.000 0.193 133 E C 2.289 178.907 176.600 0.030 0.000 0.988 133 E CA 0.899 57.316 56.400 0.029 0.000 0.804 133 E CB -0.177 29.538 29.700 0.025 0.000 0.745 133 E HN 0.401 nan 8.360 nan 0.000 0.458 134 M N -0.294 119.323 119.600 0.028 0.000 2.213 134 M HA -0.150 4.334 4.480 0.007 0.000 0.263 134 M C 2.275 178.606 176.300 0.052 0.000 1.062 134 M CA 1.147 56.467 55.300 0.035 0.000 1.105 134 M CB -0.427 32.186 32.600 0.021 0.000 1.385 134 M HN 0.217 nan 8.290 nan 0.000 0.417 135 M N 0.909 120.538 119.600 0.048 0.000 2.123 135 M HA -0.051 4.434 4.480 0.007 0.000 0.263 135 M C 1.925 178.254 176.300 0.048 0.000 1.069 135 M CA 1.392 56.726 55.300 0.057 0.000 1.133 135 M CB -0.566 32.059 32.600 0.040 0.000 1.356 135 M HN 0.063 nan 8.290 nan 0.000 0.415 136 I N 0.147 120.739 120.570 0.037 0.000 2.145 136 I HA -0.362 3.812 4.170 0.007 0.000 0.244 136 I C 2.126 178.268 176.117 0.041 0.000 1.075 136 I CA 1.851 63.170 61.300 0.032 0.000 1.332 136 I CB -1.456 36.560 38.000 0.027 0.000 1.033 136 I HN 0.444 nan 8.210 nan 0.000 0.410 137 E N 0.177 120.407 120.200 0.050 0.000 2.118 137 E HA -0.233 4.122 4.350 0.007 0.000 0.195 137 E C 2.148 178.840 176.600 0.152 0.000 0.992 137 E CA 2.128 58.562 56.400 0.058 0.000 0.804 137 E CB -0.145 29.595 29.700 0.067 0.000 0.741 137 E HN 0.648 nan 8.360 nan 0.000 0.458 138 T N -0.068 114.599 114.554 0.187 0.000 2.812 138 T HA -0.104 4.250 4.350 0.007 0.000 0.264 138 T C 1.940 176.787 174.700 0.245 0.000 1.042 138 T CA 0.435 62.701 62.100 0.276 0.000 1.140 138 T CB -0.193 68.756 68.868 0.135 0.000 0.870 138 T HN -0.028 nan 8.240 nan 0.000 0.445 139 L N 1.752 123.038 121.223 0.106 0.000 2.187 139 L HA 0.244 4.589 4.340 0.007 0.000 0.213 139 L C 2.911 179.818 176.870 0.062 0.000 1.100 139 L CA 1.402 56.271 54.840 0.049 0.000 0.765 139 L CB -1.264 40.800 42.059 0.008 0.000 0.904 139 L HN 0.511 nan 8.230 nan 0.000 0.437 140 A N -2.310 120.544 122.820 0.056 0.000 2.066 140 A HA -0.119 4.205 4.320 0.007 0.000 0.218 140 A C 0.716 178.282 177.584 -0.030 0.000 1.157 140 A CA 0.220 52.252 52.037 -0.008 0.000 0.670 140 A CB -0.943 18.022 19.000 -0.058 0.000 0.804 140 A HN 0.476 nan 8.150 nan 0.000 0.453 141 H N -1.075 118.004 119.070 0.014 0.000 2.972 141 H HA 0.181 4.742 4.556 0.008 0.000 0.343 141 H C 1.343 176.681 175.328 0.017 0.000 1.054 141 H CA 0.715 56.777 56.048 0.024 0.000 1.412 141 H CB 0.548 30.331 29.762 0.036 0.000 1.385 141 H HN 0.261 nan 8.280 nan 0.000 0.600 142 R N 0.943 121.512 120.500 0.116 0.000 2.112 142 R HA -0.041 4.304 4.340 0.007 0.000 0.216 142 R C -0.041 176.303 176.300 0.072 0.000 1.080 142 R CA 0.702 56.842 56.100 0.066 0.000 0.996 142 R CB 0.304 30.626 30.300 0.036 0.000 0.902 142 R HN 0.795 nan 8.270 nan 0.000 0.449 143 D N -0.663 119.796 120.400 0.097 0.000 2.193 143 D HA 0.002 4.646 4.640 0.007 0.000 0.249 143 D C 1.003 177.347 176.300 0.074 0.000 1.034 143 D CA -0.275 53.770 54.000 0.075 0.000 0.902 143 D CB 1.225 42.069 40.800 0.072 0.000 1.182 143 D HN -0.190 nan 8.370 nan 0.000 0.436 144 M N 1.962 121.588 119.600 0.042 0.000 2.175 144 M HA -0.002 4.483 4.480 0.007 0.000 0.264 144 M C 2.146 178.458 176.300 0.020 0.000 1.063 144 M CA 1.301 56.613 55.300 0.019 0.000 1.119 144 M CB -1.433 31.168 32.600 0.002 0.000 1.377 144 M HN 0.754 nan 8.290 nan 0.000 0.415 145 G N -0.050 108.781 108.800 0.051 0.000 2.556 145 G HA2 -0.247 3.717 3.960 0.007 0.000 0.220 145 G HA3 -0.247 3.717 3.960 0.007 0.000 0.220 145 G C 1.702 176.650 174.900 0.080 0.000 1.156 145 G CA 1.588 46.742 45.100 0.089 0.000 0.766 145 G HN 0.507 nan 8.290 nan 0.000 0.583 146 S N -0.508 115.247 115.700 0.092 0.000 2.446 146 S HA 0.082 4.557 4.470 0.007 0.000 0.225 146 S C 2.204 176.635 174.600 -0.281 0.000 1.016 146 S CA 0.512 58.698 58.200 -0.024 0.000 0.943 146 S CB 0.051 63.319 63.200 0.113 0.000 0.786 146 S HN 0.370 nan 8.310 nan 0.000 0.508 147 R N 1.164 121.589 120.500 -0.125 0.000 2.073 147 R HA 0.034 4.379 4.340 0.007 0.000 0.234 147 R C 2.233 178.483 176.300 -0.084 0.000 1.134 147 R CA 1.090 57.130 56.100 -0.099 0.000 0.952 147 R CB -0.402 29.888 30.300 -0.017 0.000 0.850 147 R HN 0.331 nan 8.270 nan 0.000 0.433 148 L N 0.039 121.223 121.223 -0.065 0.000 1.976 148 L HA -0.197 4.148 4.340 0.007 0.000 0.209 148 L C 2.077 178.907 176.870 -0.067 0.000 1.071 148 L CA 1.555 56.384 54.840 -0.019 0.000 0.746 148 L CB -0.318 41.718 42.059 -0.038 0.000 0.890 148 L HN 0.129 nan 8.230 nan 0.000 0.432 149 V N -0.875 118.903 119.914 -0.226 0.000 2.392 149 V HA -0.295 3.830 4.120 0.007 0.000 0.249 149 V C 2.754 178.662 176.094 -0.310 0.000 1.059 149 V CA 1.888 63.955 62.300 -0.388 0.000 1.051 149 V CB -0.420 30.882 31.823 -0.867 0.000 0.658 149 V HN 0.539 nan 8.190 nan 0.000 0.455 150 S N -0.493 115.038 115.700 -0.281 0.000 2.356 150 S HA -0.211 4.264 4.470 0.007 0.000 0.223 150 S C 1.941 176.512 174.600 -0.048 0.000 1.032 150 S CA 1.755 59.839 58.200 -0.194 0.000 1.005 150 S CB -0.433 62.604 63.200 -0.271 0.000 0.867 150 S HN 0.556 nan 8.310 nan 0.000 0.449 151 F N 2.339 122.195 119.950 -0.157 0.000 2.102 151 F HA -0.000 4.531 4.527 0.006 0.000 0.298 151 F C 1.867 177.607 175.800 -0.100 0.000 1.105 151 F CA 1.460 59.396 58.000 -0.107 0.000 1.239 151 F CB -0.701 38.240 39.000 -0.099 0.000 0.991 151 F HN 0.203 nan 8.300 nan 0.000 0.474 152 L N -0.294 120.800 121.223 -0.217 0.000 2.012 152 L HA -0.279 4.065 4.340 0.007 0.000 0.210 152 L C 2.587 179.297 176.870 -0.267 0.000 1.073 152 L CA 1.506 56.160 54.840 -0.309 0.000 0.748 152 L CB -0.966 40.971 42.059 -0.204 0.000 0.891 152 L HN 0.217 nan 8.230 nan 0.000 0.431 153 L N -0.490 120.609 121.223 -0.206 0.000 2.079 153 L HA -0.262 4.083 4.340 0.007 0.000 0.210 153 L C 2.481 179.259 176.870 -0.154 0.000 1.081 153 L CA 1.355 56.096 54.840 -0.164 0.000 0.752 153 L CB -0.384 41.590 42.059 -0.141 0.000 0.896 153 L HN 0.233 nan 8.230 nan 0.000 0.433 154 I N -0.524 119.947 120.570 -0.166 0.000 2.179 154 I HA -0.316 3.858 4.170 0.007 0.000 0.242 154 I C 2.383 178.383 176.117 -0.195 0.000 1.088 154 I CA 1.339 62.548 61.300 -0.152 0.000 1.357 154 I CB -0.213 37.726 38.000 -0.101 0.000 1.051 154 I HN 0.217 nan 8.210 nan 0.000 0.409 155 L N 0.064 121.124 121.223 -0.272 0.000 2.046 155 L HA -0.293 4.051 4.340 0.007 0.000 0.208 155 L C 2.946 179.766 176.870 -0.083 0.000 1.077 155 L CA 1.326 56.077 54.840 -0.148 0.000 0.747 155 L CB -0.883 41.005 42.059 -0.285 0.000 0.896 155 L HN 0.525 nan 8.230 nan 0.000 0.432 156 C N 1.462 120.683 119.300 -0.131 0.000 2.391 156 C HA -0.240 4.225 4.460 0.007 0.000 0.276 156 C C 3.171 178.104 174.990 -0.095 0.000 1.217 156 C CA 1.724 60.684 59.018 -0.096 0.000 1.766 156 C CB -0.769 26.908 27.740 -0.105 0.000 2.046 156 C HN 0.642 nan 8.230 nan 0.000 0.475 157 R N -0.016 120.409 120.500 -0.125 0.000 2.127 157 R HA 0.074 4.419 4.340 0.007 0.000 0.217 157 R C 1.617 177.791 176.300 -0.210 0.000 1.074 157 R CA 1.992 58.011 56.100 -0.134 0.000 0.991 157 R CB -0.740 29.490 30.300 -0.116 0.000 0.895 157 R HN 0.375 nan 8.270 nan 0.000 0.450 158 D N -0.191 120.015 120.400 -0.323 0.000 2.194 158 D HA -0.009 4.636 4.640 0.007 0.000 0.204 158 D C 0.231 175.989 176.300 -0.905 0.000 0.964 158 D CA 1.085 54.682 54.000 -0.670 0.000 0.846 158 D CB 0.220 40.475 40.800 -0.909 0.000 0.962 158 D HN 0.323 nan 8.370 nan 0.000 0.490 159 F N -0.516 119.377 119.950 -0.095 0.000 2.815 159 F HA 0.356 4.887 4.527 0.008 0.000 0.323 159 F C 1.087 176.846 175.800 -0.069 0.000 1.151 159 F CA -0.740 57.214 58.000 -0.076 0.000 1.191 159 F CB 0.520 39.471 39.000 -0.081 0.000 1.069 159 F HN -0.270 nan 8.300 nan 0.000 0.514 160 G N 1.796 110.614 108.800 0.029 0.000 2.432 160 G HA2 0.508 4.472 3.960 0.007 0.000 0.257 160 G HA3 0.508 4.472 3.960 0.007 0.000 0.257 160 G C -0.478 174.428 174.900 0.010 0.000 1.238 160 G CA -0.080 45.026 45.100 0.009 0.000 0.838 160 G HN 0.031 nan 8.290 nan 0.000 0.547 161 I N 2.776 123.352 120.570 0.010 0.000 2.498 161 I HA 0.305 4.479 4.170 0.007 0.000 0.290 161 I C -2.275 173.844 176.117 0.002 0.000 1.032 161 I CA -2.769 58.535 61.300 0.008 0.000 1.073 161 I CB 2.027 40.035 38.000 0.014 0.000 1.251 161 I HN 0.236 nan 8.210 nan 0.000 0.426 162 P HA 0.087 nan 4.420 nan 0.000 0.265 162 P C -0.259 177.045 177.300 0.007 0.000 1.193 162 P CA 0.320 63.422 63.100 0.004 0.000 0.765 162 P CB 0.600 32.302 31.700 0.003 0.000 0.823 163 S N 2.962 118.669 115.700 0.012 0.000 2.685 163 S HA 0.643 5.117 4.470 0.007 0.000 0.282 163 S C -2.023 172.587 174.600 0.018 0.000 1.159 163 S CA -1.308 56.900 58.200 0.013 0.000 0.833 163 S CB 1.433 64.641 63.200 0.014 0.000 1.151 163 S HN 0.174 nan 8.310 nan 0.000 0.485 164 P HA 0.039 nan 4.420 nan 0.000 0.217 164 P C 0.164 177.472 177.300 0.014 0.000 1.150 164 P CA 1.290 64.394 63.100 0.007 0.000 0.832 164 P CB -0.197 31.502 31.700 -0.002 0.000 0.787 165 D N -0.884 119.540 120.400 0.040 0.000 2.355 165 D HA 0.219 4.863 4.640 0.007 0.000 0.218 165 D C 1.490 177.901 176.300 0.185 0.000 1.004 165 D CA 1.071 55.121 54.000 0.083 0.000 0.880 165 D CB 0.399 41.289 40.800 0.150 0.000 0.911 165 D HN 0.310 nan 8.370 nan 0.000 0.528 166 G N -0.366 108.504 108.800 0.116 0.000 2.350 166 G HA2 0.017 3.981 3.960 0.007 0.000 0.085 166 G HA3 0.017 3.981 3.960 0.007 0.000 0.085 166 G C -1.498 173.430 174.900 0.046 0.000 1.159 166 G CA -0.727 44.434 45.100 0.103 0.000 1.146 166 G HN -0.010 nan 8.290 nan 0.000 0.449 167 I N 1.900 122.482 120.570 0.020 0.000 2.433 167 I HA 0.589 4.763 4.170 0.007 0.000 0.292 167 I C -0.133 175.965 176.117 -0.032 0.000 1.001 167 I CA -0.482 60.812 61.300 -0.010 0.000 1.119 167 I CB 1.038 39.023 38.000 -0.024 0.000 1.289 167 I HN 0.391 nan 8.210 nan 0.000 0.438 168 T N 6.704 121.245 114.554 -0.022 0.000 2.797 168 T HA 0.565 4.920 4.350 0.007 0.000 0.279 168 T C 0.392 175.081 174.700 -0.018 0.000 0.991 168 T CA -0.366 61.717 62.100 -0.029 0.000 0.979 168 T CB 1.336 70.195 68.868 -0.015 0.000 0.943 168 T HN 0.248 nan 8.240 nan 0.000 0.444 169 I N 3.082 123.634 120.570 -0.030 0.000 2.406 169 I HA 0.053 4.227 4.170 0.007 0.000 0.293 169 I C 0.715 176.831 176.117 -0.002 0.000 1.101 169 I CA -0.224 61.071 61.300 -0.009 0.000 1.334 169 I CB 0.318 38.289 38.000 -0.048 0.000 1.421 169 I HN 0.555 nan 8.210 nan 0.000 0.513 170 D N 8.522 128.942 120.400 0.034 0.000 2.736 170 D HA 0.224 4.869 4.640 0.007 0.000 0.228 170 D C -0.616 175.654 176.300 -0.050 0.000 1.077 170 D CA 0.534 54.542 54.000 0.013 0.000 1.096 170 D CB -0.218 40.613 40.800 0.051 0.000 1.138 170 D HN 0.338 nan 8.370 nan 0.000 0.461 171 L N 1.041 122.223 121.223 -0.069 0.000 2.505 171 L HA 0.282 4.626 4.340 0.007 0.000 0.259 171 L C 0.009 176.849 176.870 -0.050 0.000 0.952 171 L CA -0.963 53.821 54.840 -0.095 0.000 0.840 171 L CB 2.433 44.408 42.059 -0.139 0.000 1.358 171 L HN -0.224 nan 8.230 nan 0.000 0.409 172 K N 3.185 123.533 120.400 -0.086 0.000 2.219 172 K HA 0.476 4.800 4.320 0.007 0.000 0.280 172 K C -1.158 175.402 176.600 -0.067 0.000 1.104 172 K CA -0.201 56.026 56.287 -0.099 0.000 0.925 172 K CB 0.245 32.644 32.500 -0.167 0.000 1.261 172 K HN 0.440 nan 8.250 nan 0.000 0.445 173 L N 3.946 125.190 121.223 0.036 0.000 2.265 173 L HA 0.247 4.592 4.340 0.007 0.000 0.289 173 L C 0.195 177.133 176.870 0.112 0.000 1.033 173 L CA -0.531 54.392 54.840 0.138 0.000 0.814 173 L CB 1.572 43.717 42.059 0.143 0.000 1.203 173 L HN 0.651 nan 8.230 nan 0.000 0.423 174 S N 0.529 116.297 115.700 0.112 0.000 2.632 174 S HA 0.233 4.707 4.470 0.007 0.000 0.271 174 S C 1.063 175.792 174.600 0.215 0.000 1.260 174 S CA -0.595 57.667 58.200 0.104 0.000 1.010 174 S CB 0.797 64.017 63.200 0.033 0.000 0.965 174 S HN 0.644 nan 8.310 nan 0.000 0.534 175 H N 0.072 119.159 119.070 0.029 0.000 2.422 175 H HA -0.149 4.411 4.556 0.007 0.000 0.298 175 H C 2.154 177.496 175.328 0.023 0.000 1.098 175 H CA 1.706 57.770 56.048 0.026 0.000 1.315 175 H CB 0.081 29.851 29.762 0.013 0.000 1.382 175 H HN 0.698 nan 8.280 nan 0.000 0.523 176 Q N 1.229 121.119 119.800 0.150 0.000 2.083 176 Q HA -0.049 4.295 4.340 0.007 0.000 0.198 176 Q C 2.406 178.453 176.000 0.078 0.000 0.969 176 Q CA 1.436 57.290 55.803 0.085 0.000 0.838 176 Q CB -0.237 28.536 28.738 0.058 0.000 0.900 176 Q HN 0.393 nan 8.270 nan 0.000 0.436 177 A N 0.371 123.263 122.820 0.120 0.000 1.902 177 A HA -0.152 4.173 4.320 0.007 0.000 0.217 177 A C 2.137 179.767 177.584 0.076 0.000 1.181 177 A CA 1.568 53.698 52.037 0.155 0.000 0.623 177 A CB -0.788 18.416 19.000 0.340 0.000 0.818 177 A HN 0.487 nan 8.150 nan 0.000 0.443 178 I N -0.221 120.407 120.570 0.097 0.000 2.179 178 I HA -0.300 3.874 4.170 0.007 0.000 0.242 178 I C 3.001 179.051 176.117 -0.111 0.000 1.088 178 I CA 1.108 62.423 61.300 0.026 0.000 1.357 178 I CB -0.399 37.651 38.000 0.083 0.000 1.051 178 I HN 0.355 nan 8.210 nan 0.000 0.409 179 A N 0.492 123.282 122.820 -0.049 0.000 1.917 179 A HA -0.261 4.063 4.320 0.007 0.000 0.219 179 A C 2.146 179.670 177.584 -0.099 0.000 1.182 179 A CA 1.951 53.947 52.037 -0.069 0.000 0.633 179 A CB -0.699 18.288 19.000 -0.022 0.000 0.819 179 A HN 0.511 nan 8.150 nan 0.000 0.448 180 E N -0.687 119.466 120.200 -0.078 0.000 2.478 180 E HA 0.081 4.436 4.350 0.007 0.000 0.198 180 E C 1.880 178.387 176.600 -0.155 0.000 1.046 180 E CA 0.487 56.838 56.400 -0.082 0.000 0.870 180 E CB -0.123 29.558 29.700 -0.032 0.000 0.818 180 E HN 0.663 nan 8.360 nan 0.000 0.527 181 A N 1.250 123.908 122.820 -0.270 0.000 1.973 181 A HA 0.069 4.393 4.320 0.007 0.000 0.210 181 A C 1.951 179.228 177.584 -0.512 0.000 1.200 181 A CA 0.126 51.887 52.037 -0.460 0.000 0.707 181 A CB -0.104 18.424 19.000 -0.788 0.000 0.862 181 A HN 0.301 nan 8.150 nan 0.000 0.461 182 I N -4.119 116.174 120.570 -0.461 0.000 3.889 182 I HA 0.527 4.702 4.170 0.007 0.000 0.332 182 I C 0.861 176.873 176.117 -0.176 0.000 1.493 182 I CA 0.166 61.264 61.300 -0.337 0.000 1.158 182 I CB -0.107 37.690 38.000 -0.339 0.000 1.117 182 I HN 0.259 nan 8.210 nan 0.000 0.411 183 G N 1.814 110.525 108.800 -0.149 0.000 2.372 183 G HA2 -0.259 3.706 3.960 0.007 0.000 0.297 183 G HA3 -0.259 3.706 3.960 0.007 0.000 0.297 183 G C -0.084 174.771 174.900 -0.075 0.000 1.005 183 G CA 0.676 45.720 45.100 -0.092 0.000 1.173 183 G HN 0.693 nan 8.290 nan 0.000 0.511 184 S N -1.271 114.382 115.700 -0.078 0.000 2.661 184 S HA 0.869 5.343 4.470 0.007 0.000 0.285 184 S C 0.410 174.982 174.600 -0.046 0.000 1.138 184 S CA 0.417 58.582 58.200 -0.058 0.000 0.855 184 S CB 1.513 64.675 63.200 -0.063 0.000 1.136 184 S HN 1.456 nan 8.310 nan 0.000 0.484 185 T N 0.199 114.733 114.554 -0.032 0.000 2.910 185 T HA 0.361 4.715 4.350 0.007 0.000 0.293 185 T C 1.292 175.987 174.700 -0.009 0.000 1.015 185 T CA -0.530 61.558 62.100 -0.019 0.000 1.094 185 T CB 0.985 69.846 68.868 -0.013 0.000 0.968 185 T HN 0.694 nan 8.240 nan 0.000 0.521 186 R N 1.347 121.852 120.500 0.009 0.000 2.103 186 R HA -0.112 4.233 4.340 0.007 0.000 0.242 186 R C 1.995 178.322 176.300 0.045 0.000 1.142 186 R CA 1.775 57.900 56.100 0.040 0.000 0.960 186 R CB -0.907 29.428 30.300 0.058 0.000 0.858 186 R HN 0.679 nan 8.270 nan 0.000 0.439 187 V N 0.440 120.373 119.914 0.032 0.000 2.324 187 V HA -0.284 3.841 4.120 0.007 0.000 0.250 187 V C 2.297 178.399 176.094 0.013 0.000 1.060 187 V CA 2.432 64.751 62.300 0.031 0.000 1.042 187 V CB -0.634 31.200 31.823 0.019 0.000 0.650 187 V HN 0.486 nan 8.190 nan 0.000 0.450 188 T N -0.502 114.050 114.554 -0.004 0.000 2.777 188 T HA -0.129 4.225 4.350 0.007 0.000 0.266 188 T C 1.943 176.618 174.700 -0.042 0.000 1.040 188 T CA 1.455 63.545 62.100 -0.017 0.000 1.141 188 T CB -0.136 68.722 68.868 -0.018 0.000 0.868 188 T HN 0.268 nan 8.240 nan 0.000 0.444 189 V N 1.779 121.657 119.914 -0.060 0.000 2.332 189 V HA -0.218 3.906 4.120 0.007 0.000 0.248 189 V C 2.753 178.702 176.094 -0.241 0.000 1.055 189 V CA 2.128 64.350 62.300 -0.130 0.000 1.038 189 V CB -1.116 30.634 31.823 -0.121 0.000 0.651 189 V HN 0.556 nan 8.190 nan 0.000 0.450 190 T N -0.454 114.000 114.554 -0.167 0.000 2.708 190 T HA -0.251 4.103 4.350 0.007 0.000 0.266 190 T C 2.021 176.684 174.700 -0.062 0.000 1.037 190 T CA 1.861 63.887 62.100 -0.124 0.000 1.146 190 T CB -0.287 68.694 68.868 0.187 0.000 0.865 190 T HN 0.430 nan 8.240 nan 0.000 0.435 191 R N 0.624 121.108 120.500 -0.026 0.000 2.081 191 R HA -0.015 4.330 4.340 0.007 0.000 0.235 191 R C 2.363 178.651 176.300 -0.021 0.000 1.131 191 R CA 1.178 57.272 56.100 -0.009 0.000 0.960 191 R CB -0.429 29.870 30.300 -0.001 0.000 0.856 191 R HN 0.361 nan 8.270 nan 0.000 0.436 192 L N 0.472 121.669 121.223 -0.043 0.000 2.027 192 L HA -0.177 4.167 4.340 0.007 0.000 0.206 192 L C 2.491 179.333 176.870 -0.046 0.000 1.074 192 L CA 1.148 55.968 54.840 -0.034 0.000 0.745 192 L CB -0.439 41.597 42.059 -0.039 0.000 0.898 192 L HN 0.259 nan 8.230 nan 0.000 0.433 193 L N -0.353 120.809 121.223 -0.101 0.000 2.079 193 L HA -0.170 4.174 4.340 0.007 0.000 0.210 193 L C 2.642 179.491 176.870 -0.035 0.000 1.081 193 L CA 1.337 56.118 54.840 -0.099 0.000 0.752 193 L CB -1.091 40.843 42.059 -0.209 0.000 0.896 193 L HN 0.349 nan 8.230 nan 0.000 0.433 194 G N -0.386 108.404 108.800 -0.017 0.000 2.421 194 G HA2 -0.262 3.703 3.960 0.007 0.000 0.216 194 G HA3 -0.262 3.703 3.960 0.007 0.000 0.216 194 G C 1.147 176.062 174.900 0.024 0.000 1.171 194 G CA 0.887 45.999 45.100 0.020 0.000 0.775 194 G HN 0.295 nan 8.290 nan 0.000 0.543 195 D N 0.550 120.961 120.400 0.019 0.000 2.123 195 D HA -0.076 4.568 4.640 0.007 0.000 0.196 195 D C 2.649 178.973 176.300 0.041 0.000 0.992 195 D CA 0.472 54.491 54.000 0.031 0.000 0.833 195 D CB -0.334 40.485 40.800 0.032 0.000 0.954 195 D HN 0.279 nan 8.370 nan 0.000 0.455 196 L N 0.319 121.559 121.223 0.029 0.000 2.042 196 L HA -0.161 4.184 4.340 0.007 0.000 0.210 196 L C 2.674 179.566 176.870 0.036 0.000 1.076 196 L CA 1.130 55.987 54.840 0.029 0.000 0.749 196 L CB -0.212 41.837 42.059 -0.016 0.000 0.893 196 L HN -0.014 nan 8.230 nan 0.000 0.432 197 R N 0.336 120.856 120.500 0.034 0.000 2.061 197 R HA -0.178 4.166 4.340 0.007 0.000 0.230 197 R C 2.191 178.543 176.300 0.087 0.000 1.140 197 R CA 1.728 57.866 56.100 0.063 0.000 0.940 197 R CB -0.318 30.020 30.300 0.063 0.000 0.839 197 R HN 0.522 nan 8.270 nan 0.000 0.429 198 E N 0.141 120.382 120.200 0.067 0.000 2.331 198 E HA -0.100 4.254 4.350 0.007 0.000 0.199 198 E C 0.943 177.584 176.600 0.068 0.000 1.008 198 E CA 1.247 57.685 56.400 0.063 0.000 0.843 198 E CB -0.002 29.726 29.700 0.048 0.000 0.761 198 E HN 0.030 nan 8.360 nan 0.000 0.507 199 S N 0.389 116.134 115.700 0.075 0.000 2.634 199 S HA 0.113 4.588 4.470 0.007 0.000 0.221 199 S C -0.250 174.419 174.600 0.116 0.000 0.952 199 S CA -0.173 58.076 58.200 0.082 0.000 0.930 199 S CB 0.020 63.268 63.200 0.081 0.000 0.780 199 S HN 0.175 nan 8.310 nan 0.000 0.498 200 K N 0.451 120.941 120.400 0.151 0.000 3.077 200 K HA -0.154 4.171 4.320 0.007 0.000 0.264 200 K C 0.254 177.071 176.600 0.362 0.000 1.008 200 K CA 0.353 56.787 56.287 0.245 0.000 0.740 200 K CB -2.183 30.394 32.500 0.128 0.000 1.273 200 K HN 0.387 nan 8.250 nan 0.000 0.477 201 L N -1.110 120.261 121.223 0.248 0.000 2.577 201 L HA 0.357 4.702 4.340 0.007 0.000 0.225 201 L C 1.075 177.801 176.870 -0.240 0.000 1.053 201 L CA 0.140 55.065 54.840 0.141 0.000 0.866 201 L CB 0.194 42.299 42.059 0.076 0.000 1.132 201 L HN 0.375 nan 8.230 nan 0.000 0.486 202 I N -3.503 116.856 120.570 -0.352 0.000 3.239 202 I HA 0.893 5.067 4.170 0.007 0.000 0.314 202 I C -0.990 174.830 176.117 -0.494 0.000 1.126 202 I CA -0.960 59.919 61.300 -0.701 0.000 0.973 202 I CB 2.189 39.980 38.000 -0.348 0.000 1.252 202 I HN -0.215 nan 8.210 nan 0.000 0.463 203 A N 2.891 125.449 122.820 -0.437 0.000 2.486 203 A HA 0.860 5.184 4.320 0.007 0.000 0.300 203 A C -1.142 176.430 177.584 -0.019 0.000 1.048 203 A CA -0.569 51.433 52.037 -0.058 0.000 0.696 203 A CB 1.452 20.513 19.000 0.101 0.000 1.278 203 A HN 0.673 nan 8.150 nan 0.000 0.405 204 I N 1.962 122.612 120.570 0.133 0.000 2.406 204 I HA 0.428 4.603 4.170 0.007 0.000 0.290 204 I C -1.077 175.266 176.117 0.376 0.000 0.999 204 I CA -0.510 60.886 61.300 0.160 0.000 1.124 204 I CB 1.797 39.865 38.000 0.113 0.000 1.289 204 I HN 0.629 nan 8.210 nan 0.000 0.441 205 H N 4.829 123.904 119.070 0.009 0.000 2.823 205 H HA 0.312 4.872 4.556 0.007 0.000 0.332 205 H C -0.393 174.933 175.328 -0.003 0.000 0.980 205 H CA -1.303 54.751 56.048 0.009 0.000 1.286 205 H CB 1.410 31.182 29.762 0.017 0.000 1.541 205 H HN 0.399 nan 8.280 nan 0.000 0.521 206 K N 1.962 122.373 120.400 0.018 0.000 3.077 206 K HA -0.307 4.017 4.320 0.007 0.000 0.264 206 K C 0.430 177.030 176.600 0.000 0.000 1.008 206 K CA 1.121 57.404 56.287 -0.007 0.000 0.740 206 K CB -0.815 31.686 32.500 0.001 0.000 1.273 206 K HN 0.818 nan 8.250 nan 0.000 0.477 207 K N -1.945 118.461 120.400 0.010 0.000 3.548 207 K HA -0.203 4.121 4.320 0.007 0.000 0.296 207 K C -0.884 175.729 176.600 0.020 0.000 1.324 207 K CA 1.846 58.139 56.287 0.009 0.000 0.976 207 K CB -0.643 31.842 32.500 -0.026 0.000 1.294 207 K HN 0.525 nan 8.250 nan 0.000 0.464 208 R N 0.849 121.366 120.500 0.028 0.000 2.265 208 R HA 0.452 4.796 4.340 0.007 0.000 0.319 208 R C -0.011 176.298 176.300 0.016 0.000 1.006 208 R CA -0.564 55.545 56.100 0.015 0.000 0.880 208 R CB 0.832 31.139 30.300 0.012 0.000 1.077 208 R HN 0.132 nan 8.270 nan 0.000 0.454 209 I N 1.940 122.501 120.570 -0.015 0.000 2.428 209 I HA 0.193 4.367 4.170 0.007 0.000 0.289 209 I C 0.169 176.230 176.117 -0.093 0.000 1.019 209 I CA -0.133 61.135 61.300 -0.053 0.000 1.351 209 I CB 1.678 39.636 38.000 -0.070 0.000 1.412 209 I HN 0.448 nan 8.210 nan 0.000 0.513 210 T N 5.632 120.095 114.554 -0.152 0.000 2.809 210 T HA 0.310 4.664 4.350 0.007 0.000 0.284 210 T C -0.553 173.913 174.700 -0.390 0.000 0.992 210 T CA -0.436 61.549 62.100 -0.192 0.000 0.957 210 T CB 1.797 70.589 68.868 -0.126 0.000 0.942 210 T HN 0.412 nan 8.240 nan 0.000 0.439 211 V N 4.956 124.688 119.914 -0.303 0.000 2.394 211 V HA 0.454 4.579 4.120 0.007 0.000 0.282 211 V C 0.206 176.170 176.094 -0.215 0.000 1.031 211 V CA -0.311 61.774 62.300 -0.358 0.000 0.881 211 V CB 0.174 31.868 31.823 -0.215 0.000 0.982 211 V HN 0.808 nan 8.190 nan 0.000 0.451 212 F N 3.933 123.866 119.950 -0.029 0.000 2.128 212 F HA 0.242 4.773 4.527 0.008 0.000 0.295 212 F C 1.463 177.251 175.800 -0.019 0.000 1.100 212 F CA 0.968 58.954 58.000 -0.024 0.000 1.260 212 F CB -0.254 38.736 39.000 -0.017 0.000 1.009 212 F HN 0.610 nan 8.300 nan 0.000 0.476 213 N N -0.057 118.740 118.700 0.163 0.000 2.727 213 N HA 0.241 4.985 4.740 0.007 0.000 0.252 213 N C -2.344 173.188 175.510 0.037 0.000 1.283 213 N CA -2.102 51.002 53.050 0.090 0.000 0.782 213 N CB 0.944 39.491 38.487 0.099 0.000 1.199 213 N HN -0.200 nan 8.380 nan 0.000 0.520 214 P HA -0.144 nan 4.420 nan 0.000 0.215 214 P C 1.431 178.725 177.300 -0.010 0.000 1.157 214 P CA 0.887 63.970 63.100 -0.028 0.000 0.874 214 P CB 0.488 32.165 31.700 -0.039 0.000 0.790 215 V N -0.160 119.757 119.914 0.004 0.000 2.469 215 V HA -0.271 3.854 4.120 0.007 0.000 0.251 215 V C 2.414 178.527 176.094 0.030 0.000 1.064 215 V CA 2.161 64.468 62.300 0.013 0.000 1.066 215 V CB -1.777 30.055 31.823 0.014 0.000 0.667 215 V HN 0.123 nan 8.190 nan 0.000 0.461 216 A N -0.011 122.833 122.820 0.041 0.000 1.826 216 A HA -0.128 4.196 4.320 0.007 0.000 0.214 216 A C 2.136 179.775 177.584 0.092 0.000 1.212 216 A CA 1.728 53.803 52.037 0.063 0.000 0.605 216 A CB -0.789 18.253 19.000 0.070 0.000 0.861 216 A HN 0.380 nan 8.150 nan 0.000 0.447 217 L N 0.301 121.573 121.223 0.082 0.000 2.034 217 L HA -0.236 4.108 4.340 0.007 0.000 0.217 217 L C 2.685 179.605 176.870 0.084 0.000 1.077 217 L CA 2.655 57.547 54.840 0.087 0.000 0.769 217 L CB -0.761 41.268 42.059 -0.050 0.000 0.890 217 L HN 0.419 nan 8.230 nan 0.000 0.435 218 S N -1.759 113.954 115.700 0.022 0.000 2.382 218 S HA -0.224 4.250 4.470 0.007 0.000 0.228 218 S C 1.886 176.543 174.600 0.094 0.000 1.027 218 S CA 1.646 59.859 58.200 0.022 0.000 0.991 218 S CB -0.117 63.083 63.200 -0.000 0.000 0.823 218 S HN 0.685 nan 8.310 nan 0.000 0.469 219 Q N -0.074 119.787 119.800 0.103 0.000 2.250 219 Q HA 0.006 4.350 4.340 0.007 0.000 0.200 219 Q C 2.285 178.365 176.000 0.134 0.000 0.941 219 Q CA 0.782 56.645 55.803 0.100 0.000 0.872 219 Q CB -0.213 28.565 28.738 0.066 0.000 0.965 219 Q HN 0.672 nan 8.270 nan 0.000 0.480 220 Q N 0.109 120.023 119.800 0.189 0.000 2.197 220 Q HA -0.196 4.149 4.340 0.007 0.000 0.207 220 Q C 1.052 177.114 176.000 0.103 0.000 0.984 220 Q CA 1.578 57.482 55.803 0.170 0.000 0.869 220 Q CB 0.097 28.996 28.738 0.269 0.000 0.906 220 Q HN 0.345 nan 8.270 nan 0.000 0.426 221 F N -1.404 118.551 119.950 0.009 0.000 2.482 221 F HA 0.230 4.761 4.527 0.007 0.000 0.278 221 F C 1.202 177.023 175.800 0.035 0.000 0.969 221 F CA 0.134 58.144 58.000 0.016 0.000 1.223 221 F CB 0.128 39.125 39.000 -0.004 0.000 1.140 221 F HN 0.020 nan 8.300 nan 0.000 0.672 222 S N 0.000 115.854 115.700 0.257 0.000 2.498 222 S HA 0.000 4.474 4.470 0.007 0.000 0.327 222 S CA 0.000 58.298 58.200 0.163 0.000 1.107 222 S CB 0.000 63.268 63.200 0.114 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517