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 2e6g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPXXXXXX XXXXXXIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 R N 4.835 125.428 120.500 0.156 0.000 2.393 2 R HA 0.877 5.216 4.340 -0.001 0.000 0.310 2 R C -1.043 175.369 176.300 0.186 0.000 0.968 2 R CA -0.673 55.564 56.100 0.229 0.000 0.867 2 R CB 1.592 32.068 30.300 0.293 0.000 1.124 2 R HN 0.752 nan 8.270 nan 0.000 0.450 3 I N 3.727 124.405 120.570 0.180 0.000 2.478 3 I HA 0.202 4.371 4.170 -0.001 0.000 0.287 3 I C -0.981 175.186 176.117 0.084 0.000 1.042 3 I CA -1.084 60.276 61.300 0.099 0.000 1.067 3 I CB 1.966 39.981 38.000 0.025 0.000 1.233 3 I HN 0.280 nan 8.210 nan 0.000 0.431 4 L N 8.564 129.835 121.223 0.080 0.000 2.260 4 L HA 0.498 4.837 4.340 -0.001 0.000 0.289 4 L C -0.623 176.229 176.870 -0.030 0.000 1.057 4 L CA -0.113 54.753 54.840 0.043 0.000 0.811 4 L CB 1.201 43.320 42.059 0.101 0.000 1.184 4 L HN 0.333 nan 8.230 nan 0.000 0.429 5 V N 5.352 125.191 119.914 -0.124 0.000 2.394 5 V HA 0.654 4.773 4.120 -0.001 0.000 0.282 5 V C 0.378 176.362 176.094 -0.183 0.000 1.031 5 V CA -0.192 61.996 62.300 -0.185 0.000 0.881 5 V CB 1.177 32.801 31.823 -0.331 0.000 0.982 5 V HN 0.950 nan 8.190 nan 0.000 0.451 6 T N 3.733 118.205 114.554 -0.137 0.000 2.654 6 T HA 0.707 5.056 4.350 -0.001 0.000 0.289 6 T C -1.180 173.446 174.700 -0.123 0.000 1.062 6 T CA -0.377 61.651 62.100 -0.121 0.000 1.041 6 T CB 1.902 70.747 68.868 -0.039 0.000 1.417 6 T HN 0.968 nan 8.240 nan 0.000 0.510 7 N N -0.131 118.513 118.700 -0.094 0.000 3.427 7 N HA 0.252 4.992 4.740 -0.001 0.000 0.313 7 N C -1.279 174.207 175.510 -0.039 0.000 1.491 7 N CA -0.005 53.004 53.050 -0.069 0.000 0.870 7 N CB 0.173 38.592 38.487 -0.112 0.000 1.763 7 N HN 0.607 nan 8.380 nan 0.000 0.502 8 D N -2.442 117.946 120.400 -0.020 0.000 2.520 8 D HA 0.190 4.830 4.640 -0.001 0.000 0.223 8 D C -0.442 175.863 176.300 0.009 0.000 1.186 8 D CA 0.115 54.115 54.000 -0.001 0.000 0.821 8 D CB -0.084 40.724 40.800 0.013 0.000 1.072 8 D HN 0.398 nan 8.370 nan 0.000 0.518 9 D N 1.204 121.606 120.400 0.003 0.000 2.349 9 D HA 0.302 4.942 4.640 -0.001 0.000 0.224 9 D C 1.211 177.529 176.300 0.030 0.000 1.029 9 D CA 1.213 55.228 54.000 0.026 0.000 0.879 9 D CB 0.419 41.239 40.800 0.032 0.000 0.906 9 D HN 0.489 nan 8.370 nan 0.000 0.528 10 G N 0.849 109.647 108.800 -0.004 0.000 2.690 10 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.686 10 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.686 10 G C 0.524 175.382 174.900 -0.071 0.000 1.277 10 G CA -0.415 44.679 45.100 -0.009 0.000 0.799 10 G HN 0.121 nan 8.290 nan 0.000 0.613 11 I N 0.230 120.700 120.570 -0.167 0.000 2.623 11 I HA -0.077 4.092 4.170 -0.001 0.000 0.261 11 I C 1.835 177.830 176.117 -0.203 0.000 1.204 11 I CA 1.829 62.931 61.300 -0.330 0.000 1.444 11 I CB -0.223 37.407 38.000 -0.617 0.000 1.094 11 I HN 0.535 nan 8.210 nan 0.000 0.451 12 Y N -1.140 119.264 120.300 0.173 0.000 2.467 12 Y HA 0.340 4.889 4.550 -0.001 0.000 0.250 12 Y C 1.531 177.571 175.900 0.234 0.000 1.155 12 Y CA -0.142 58.114 58.100 0.261 0.000 1.249 12 Y CB -0.499 38.070 38.460 0.181 0.000 1.146 12 Y HN -0.002 nan 8.280 nan 0.000 0.524 13 S N 3.735 119.580 115.700 0.242 0.000 2.525 13 S HA 0.021 4.490 4.470 -0.001 0.000 0.285 13 S C -1.108 173.585 174.600 0.155 0.000 1.283 13 S CA -1.123 57.168 58.200 0.151 0.000 1.072 13 S CB 0.782 64.004 63.200 0.037 0.000 0.867 13 S HN 0.149 nan 8.310 nan 0.000 0.492 14 P HA 0.021 nan 4.420 nan 0.000 0.223 14 P C 1.470 178.607 177.300 -0.270 0.000 1.151 14 P CA 1.100 64.270 63.100 0.118 0.000 0.787 14 P CB -0.332 31.476 31.700 0.181 0.000 0.788 15 G N 0.708 109.315 108.800 -0.321 0.000 2.422 15 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 15 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 15 G C 1.476 176.072 174.900 -0.506 0.000 1.140 15 G CA 0.464 45.172 45.100 -0.653 0.000 0.775 15 G HN 0.254 nan 8.290 nan 0.000 0.545 16 L N -0.511 120.471 121.223 -0.403 0.000 2.005 16 L HA 0.091 4.431 4.340 -0.001 0.000 0.207 16 L C 2.487 178.949 176.870 -0.680 0.000 1.072 16 L CA 1.585 56.088 54.840 -0.561 0.000 0.744 16 L CB -0.677 40.947 42.059 -0.725 0.000 0.895 16 L HN 0.395 nan 8.230 nan 0.000 0.433 17 W N -0.550 120.615 121.300 -0.224 0.000 2.465 17 W HA 0.027 4.687 4.660 -0.001 0.000 0.268 17 W C 2.457 178.848 176.519 -0.213 0.000 1.242 17 W CA 0.866 58.101 57.345 -0.183 0.000 1.248 17 W CB -0.560 28.863 29.460 -0.062 0.000 1.118 17 W HN 0.281 nan 8.180 nan 0.000 0.587 18 A N 0.005 122.687 122.820 -0.232 0.000 1.929 18 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 18 A C 1.899 179.337 177.584 -0.242 0.000 1.176 18 A CA 1.317 53.176 52.037 -0.297 0.000 0.628 18 A CB -0.740 17.738 19.000 -0.871 0.000 0.816 18 A HN 0.258 nan 8.150 nan 0.000 0.444 19 L N -0.328 120.693 121.223 -0.337 0.000 2.072 19 L HA 0.081 4.420 4.340 -0.001 0.000 0.205 19 L C 2.630 179.312 176.870 -0.314 0.000 1.079 19 L CA 1.955 56.590 54.840 -0.341 0.000 0.752 19 L CB -0.849 40.982 42.059 -0.379 0.000 0.906 19 L HN 0.317 nan 8.230 nan 0.000 0.436 20 A N -0.710 121.883 122.820 -0.378 0.000 1.883 20 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 20 A C 2.314 179.704 177.584 -0.323 0.000 1.186 20 A CA 1.876 53.600 52.037 -0.522 0.000 0.624 20 A CB -0.789 17.687 19.000 -0.874 0.000 0.822 20 A HN 0.535 nan 8.150 nan 0.000 0.444 21 E N 0.256 120.422 120.200 -0.057 0.000 2.110 21 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 21 E C 2.096 178.769 176.600 0.122 0.000 0.988 21 E CA 1.317 57.837 56.400 0.199 0.000 0.804 21 E CB -0.310 29.519 29.700 0.214 0.000 0.745 21 E HN 0.490 nan 8.360 nan 0.000 0.458 22 A N 0.628 123.470 122.820 0.037 0.000 1.970 22 A HA 0.140 4.459 4.320 -0.001 0.000 0.216 22 A C 2.335 179.994 177.584 0.125 0.000 1.170 22 A CA 1.400 53.482 52.037 0.075 0.000 0.645 22 A CB -0.351 18.644 19.000 -0.009 0.000 0.816 22 A HN 0.305 nan 8.150 nan 0.000 0.447 23 A N 0.495 123.314 122.820 -0.002 0.000 1.929 23 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 23 A C 2.438 180.107 177.584 0.142 0.000 1.176 23 A CA 1.940 53.982 52.037 0.008 0.000 0.628 23 A CB -0.926 17.995 19.000 -0.131 0.000 0.816 23 A HN 0.952 nan 8.150 nan 0.000 0.444 24 S N -0.478 115.292 115.700 0.117 0.000 2.440 24 S HA -0.190 4.279 4.470 -0.001 0.000 0.238 24 S C 1.482 176.175 174.600 0.155 0.000 1.010 24 S CA 1.270 59.573 58.200 0.172 0.000 0.972 24 S CB -0.421 62.988 63.200 0.348 0.000 0.774 24 S HN 0.530 nan 8.310 nan 0.000 0.501 25 Q N -0.093 119.816 119.800 0.182 0.000 2.541 25 Q HA 0.169 4.509 4.340 -0.001 0.000 0.215 25 Q C 0.006 175.904 176.000 -0.170 0.000 0.977 25 Q CA 0.653 56.464 55.803 0.013 0.000 0.934 25 Q CB -0.418 28.316 28.738 -0.008 0.000 0.988 25 Q HN 0.795 nan 8.270 nan 0.000 0.521 26 F N -1.494 118.467 119.950 0.019 0.000 2.899 26 F HA 0.451 4.977 4.527 -0.000 0.000 0.337 26 F C 0.902 176.721 175.800 0.032 0.000 1.129 26 F CA -0.013 58.004 58.000 0.027 0.000 1.128 26 F CB 1.321 40.343 39.000 0.037 0.000 1.154 26 F HN -0.043 nan 8.300 nan 0.000 0.531 27 G N 0.015 108.920 108.800 0.175 0.000 2.341 27 G HA2 0.279 4.238 3.960 -0.001 0.000 0.293 27 G HA3 0.279 4.238 3.960 -0.001 0.000 0.293 27 G C -1.704 173.230 174.900 0.058 0.000 1.298 27 G CA -1.098 44.072 45.100 0.116 0.000 0.868 27 G HN -0.120 nan 8.290 nan 0.000 0.540 28 E N -0.410 119.804 120.200 0.024 0.000 2.257 28 E HA 0.471 4.820 4.350 -0.001 0.000 0.278 28 E C 0.067 176.466 176.600 -0.335 0.000 1.049 28 E CA -0.196 56.128 56.400 -0.127 0.000 0.876 28 E CB 1.774 31.447 29.700 -0.046 0.000 1.035 28 E HN 0.408 nan 8.360 nan 0.000 0.419 29 V N 4.830 124.483 119.914 -0.435 0.000 2.472 29 V HA 0.424 4.544 4.120 -0.001 0.000 0.290 29 V C -0.564 174.993 176.094 -0.895 0.000 1.037 29 V CA -0.504 61.500 62.300 -0.494 0.000 0.908 29 V CB 0.313 31.923 31.823 -0.355 0.000 0.985 29 V HN 0.500 nan 8.190 nan 0.000 0.454 30 F N 2.881 122.631 119.950 -0.333 0.000 2.593 30 F HA 0.799 5.325 4.527 -0.001 0.000 0.320 30 F C -0.094 175.373 175.800 -0.554 0.000 1.060 30 F CA -0.923 56.653 58.000 -0.708 0.000 0.940 30 F CB 2.149 40.262 39.000 -1.479 0.000 1.268 30 F HN 0.145 nan 8.300 nan 0.000 0.475 31 V N 1.215 120.988 119.914 -0.236 0.000 2.841 31 V HA 0.896 5.016 4.120 -0.001 0.000 0.310 31 V C -1.069 175.171 176.094 0.245 0.000 1.090 31 V CA -0.925 61.348 62.300 -0.044 0.000 0.930 31 V CB 1.821 33.553 31.823 -0.151 0.000 1.014 31 V HN 0.949 nan 8.190 nan 0.000 0.425 32 A N 3.075 125.975 122.820 0.133 0.000 2.429 32 A HA 0.987 5.307 4.320 -0.001 0.000 0.289 32 A C -0.634 176.964 177.584 0.022 0.000 1.043 32 A CA 0.095 52.241 52.037 0.182 0.000 0.722 32 A CB 1.653 20.787 19.000 0.224 0.000 1.243 32 A HN 1.678 nan 8.150 nan 0.000 0.415 33 A N 3.330 126.146 122.820 -0.007 0.000 2.527 33 A HA 1.012 5.332 4.320 -0.001 0.000 0.293 33 A C -3.195 174.372 177.584 -0.028 0.000 1.117 33 A CA -1.791 50.204 52.037 -0.071 0.000 0.723 33 A CB 1.340 20.231 19.000 -0.181 0.000 1.313 33 A HN 0.487 nan 8.150 nan 0.000 0.411 48 A N 3.489 126.381 122.820 0.120 0.000 2.541 48 A HA 0.444 4.763 4.320 -0.001 0.000 0.293 48 A C -0.061 177.623 177.584 0.167 0.000 1.307 48 A CA 0.151 52.269 52.037 0.134 0.000 0.978 48 A CB -1.067 17.962 19.000 0.050 0.000 1.111 48 A HN 0.833 nan 8.150 nan 0.000 0.535 49 H N 2.213 121.276 119.070 -0.012 0.000 2.616 49 H HA 0.779 5.335 4.556 -0.000 0.000 0.353 49 H C -2.786 172.527 175.328 -0.025 0.000 1.170 49 H CA -2.723 53.316 56.048 -0.014 0.000 1.212 49 H CB 0.364 30.122 29.762 -0.007 0.000 1.653 49 H HN 0.425 nan 8.280 nan 0.000 0.537 50 P HA 0.361 nan 4.420 nan 0.000 0.290 50 P C -0.934 176.286 177.300 -0.134 0.000 1.276 50 P CA -0.644 62.388 63.100 -0.113 0.000 0.808 50 P CB 1.834 33.509 31.700 -0.041 0.000 0.966 51 V N 4.032 123.837 119.914 -0.182 0.000 2.577 51 V HA 0.364 4.483 4.120 -0.001 0.000 0.303 51 V C 0.266 176.268 176.094 -0.154 0.000 1.042 51 V CA -0.856 61.352 62.300 -0.154 0.000 0.872 51 V CB 2.082 33.781 31.823 -0.207 0.000 0.998 51 V HN 0.534 nan 8.190 nan 0.000 0.423 52 R N 2.978 123.393 120.500 -0.142 0.000 2.404 52 R HA 0.879 5.218 4.340 -0.001 0.000 0.291 52 R C -0.290 175.783 176.300 -0.380 0.000 1.025 52 R CA -0.372 55.578 56.100 -0.249 0.000 0.991 52 R CB 1.653 31.836 30.300 -0.194 0.000 1.053 52 R HN 0.831 nan 8.270 nan 0.000 0.479 53 A N 2.445 124.935 122.820 -0.550 0.000 2.520 53 A HA 0.686 5.006 4.320 -0.001 0.000 0.298 53 A C -1.745 175.570 177.584 -0.449 0.000 1.051 53 A CA -0.732 51.062 52.037 -0.405 0.000 0.690 53 A CB 1.296 20.206 19.000 -0.150 0.000 1.281 53 A HN 0.594 nan 8.150 nan 0.000 0.402 54 Y N 0.246 120.714 120.300 0.281 0.000 2.545 54 Y HA 0.610 5.160 4.550 -0.001 0.000 0.348 54 Y C -2.571 173.399 175.900 0.117 0.000 1.002 54 Y CA -2.729 55.497 58.100 0.210 0.000 1.039 54 Y CB 1.426 39.961 38.460 0.126 0.000 1.271 54 Y HN 0.420 nan 8.280 nan 0.000 0.467 55 P HA 0.097 nan 4.420 nan 0.000 0.269 55 P C -0.861 176.447 177.300 0.015 0.000 1.209 55 P CA 0.455 63.409 63.100 -0.242 0.000 0.776 55 P CB 0.445 32.051 31.700 -0.157 0.000 0.876 56 H N 3.015 122.039 119.070 -0.075 0.000 2.865 56 H HA 0.330 4.885 4.556 -0.001 0.000 0.362 56 H C -2.687 172.641 175.328 0.001 0.000 1.114 56 H CA -2.192 53.868 56.048 0.020 0.000 1.208 56 H CB 2.181 31.994 29.762 0.086 0.000 1.727 56 H HN 0.269 nan 8.280 nan 0.000 0.534 57 P HA 0.060 nan 4.420 nan 0.000 0.276 57 P C -0.301 176.959 177.300 -0.066 0.000 1.235 57 P CA -0.324 62.719 63.100 -0.095 0.000 0.772 57 P CB 0.993 32.583 31.700 -0.184 0.000 0.871 58 S N 4.064 119.619 115.700 -0.241 0.000 2.601 58 S HA 0.367 4.836 4.470 -0.001 0.000 0.271 58 S C -2.065 172.240 174.600 -0.491 0.000 1.305 58 S CA -1.404 56.515 58.200 -0.468 0.000 1.022 58 S CB -0.173 62.910 63.200 -0.196 0.000 0.940 58 S HN 0.378 nan 8.310 nan 0.000 0.525 59 P HA 0.030 nan 4.420 nan 0.000 0.259 59 P C 1.401 178.548 177.300 -0.255 0.000 1.211 59 P CA -0.423 62.452 63.100 -0.375 0.000 0.810 59 P CB 0.187 31.680 31.700 -0.346 0.000 0.815 60 L N 1.793 122.842 121.223 -0.291 0.000 2.456 60 L HA -0.198 4.142 4.340 -0.001 0.000 0.225 60 L C 1.579 178.302 176.870 -0.245 0.000 1.142 60 L CA 1.703 56.380 54.840 -0.271 0.000 0.796 60 L CB -2.237 39.654 42.059 -0.279 0.000 0.920 60 L HN 0.424 nan 8.230 nan 0.000 0.446 61 H N 0.928 119.943 119.070 -0.091 0.000 2.491 61 H HA 0.330 4.885 4.556 -0.001 0.000 0.290 61 H C 1.133 176.433 175.328 -0.046 0.000 1.050 61 H CA 0.938 56.954 56.048 -0.054 0.000 1.309 61 H CB 0.260 30.002 29.762 -0.034 0.000 1.392 61 H HN 0.541 nan 8.280 nan 0.000 0.554 62 A N 1.041 123.880 122.820 0.031 0.000 2.380 62 A HA 0.487 4.806 4.320 -0.001 0.000 0.315 62 A C -2.363 175.099 177.584 -0.203 0.000 1.101 62 A CA -1.749 50.275 52.037 -0.021 0.000 0.771 62 A CB 0.869 19.932 19.000 0.105 0.000 1.287 62 A HN -0.123 nan 8.150 nan 0.000 0.436 63 P HA -0.060 nan 4.420 nan 0.000 0.253 63 P C -0.095 176.837 177.300 -0.613 0.000 1.170 63 P CA 0.682 63.581 63.100 -0.335 0.000 0.806 63 P CB -0.221 31.319 31.700 -0.266 0.000 0.775 64 H N 4.045 122.850 119.070 -0.441 0.000 3.157 64 H HA -0.183 4.373 4.556 -0.001 0.000 0.279 64 H C -0.806 174.273 175.328 -0.415 0.000 0.880 64 H CA 1.180 57.020 56.048 -0.346 0.000 1.394 64 H CB -0.140 29.525 29.762 -0.161 0.000 1.247 64 H HN 0.184 nan 8.280 nan 0.000 0.553 65 F N 6.254 126.281 119.950 0.128 0.000 2.507 65 F HA 0.331 4.857 4.527 -0.000 0.000 0.325 65 F C -1.873 174.071 175.800 0.240 0.000 1.116 65 F CA -2.632 55.477 58.000 0.182 0.000 0.930 65 F CB 1.679 40.780 39.000 0.168 0.000 1.146 65 F HN 0.389 nan 8.300 nan 0.000 0.447 66 P HA 0.423 nan 4.420 nan 0.000 0.276 66 P C -1.062 176.573 177.300 0.559 0.000 1.243 66 P CA -0.064 63.396 63.100 0.600 0.000 0.768 66 P CB 1.003 33.188 31.700 0.807 0.000 0.856 67 A N 3.348 126.439 122.820 0.451 0.000 2.469 67 A HA 0.811 5.130 4.320 -0.001 0.000 0.299 67 A C -1.745 176.030 177.584 0.319 0.000 1.098 67 A CA -0.529 51.794 52.037 0.476 0.000 0.737 67 A CB 1.226 20.525 19.000 0.499 0.000 1.312 67 A HN 0.426 nan 8.150 nan 0.000 0.414 68 Y N 0.159 120.665 120.300 0.344 0.000 2.492 68 Y HA 0.554 5.103 4.550 -0.001 0.000 0.346 68 Y C 0.412 176.405 175.900 0.155 0.000 0.997 68 Y CA -0.628 57.623 58.100 0.252 0.000 1.025 68 Y CB 2.119 40.690 38.460 0.184 0.000 1.263 68 Y HN 0.783 nan 8.280 nan 0.000 0.454 69 R N 1.893 122.576 120.500 0.305 0.000 2.295 69 R HA 0.758 5.098 4.340 -0.001 0.000 0.324 69 R C -1.847 174.550 176.300 0.162 0.000 0.968 69 R CA -0.704 55.499 56.100 0.171 0.000 0.837 69 R CB 1.091 31.515 30.300 0.207 0.000 1.133 69 R HN 0.379 nan 8.270 nan 0.000 0.450 70 V N 4.224 124.191 119.914 0.089 0.000 2.427 70 V HA 0.330 4.450 4.120 -0.001 0.000 0.286 70 V C 0.671 176.785 176.094 0.033 0.000 1.034 70 V CA -0.918 61.399 62.300 0.029 0.000 0.893 70 V CB 1.475 33.310 31.823 0.020 0.000 0.982 70 V HN 0.760 nan 8.190 nan 0.000 0.452 71 R N 3.692 124.196 120.500 0.007 0.000 4.071 71 R HA 0.541 4.881 4.340 -0.001 0.000 0.220 71 R C 0.446 176.771 176.300 0.042 0.000 1.614 71 R CA 0.004 56.132 56.100 0.046 0.000 1.505 71 R CB 0.419 30.756 30.300 0.063 0.000 1.384 71 R HN 0.920 nan 8.270 nan 0.000 0.758 72 G N -0.168 108.661 108.800 0.049 0.000 2.570 72 G HA2 0.118 4.078 3.960 -0.001 0.000 0.310 72 G HA3 0.118 4.078 3.960 -0.001 0.000 0.310 72 G C -0.558 174.381 174.900 0.065 0.000 1.266 72 G CA -0.594 44.548 45.100 0.070 0.000 0.825 72 G HN 0.171 nan 8.290 nan 0.000 0.483 73 T N -1.159 113.444 114.554 0.081 0.000 2.828 73 T HA 0.453 4.803 4.350 -0.001 0.000 0.290 73 T C -1.572 173.158 174.700 0.050 0.000 1.019 73 T CA -0.798 61.336 62.100 0.057 0.000 1.031 73 T CB 1.753 70.651 68.868 0.050 0.000 1.001 73 T HN 0.099 nan 8.240 nan 0.000 0.531 74 P HA 0.029 nan 4.420 nan 0.000 0.220 74 P C 1.543 178.863 177.300 0.034 0.000 1.148 74 P CA 1.207 64.322 63.100 0.025 0.000 0.803 74 P CB -0.266 31.441 31.700 0.013 0.000 0.782 75 A N -0.160 122.681 122.820 0.036 0.000 1.933 75 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 75 A C 1.990 179.628 177.584 0.090 0.000 1.175 75 A CA 1.828 53.888 52.037 0.039 0.000 0.628 75 A CB -1.220 17.796 19.000 0.026 0.000 0.814 75 A HN 0.098 nan 8.150 nan 0.000 0.444 76 D N -0.223 120.237 120.400 0.099 0.000 2.084 76 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 76 D C 2.080 178.414 176.300 0.058 0.000 0.990 76 D CA 1.527 55.580 54.000 0.087 0.000 0.826 76 D CB -0.703 40.146 40.800 0.081 0.000 0.971 76 D HN 0.425 nan 8.370 nan 0.000 0.453 77 C N 0.696 120.027 119.300 0.052 0.000 2.385 77 C HA -0.146 4.314 4.460 -0.001 0.000 0.275 77 C C 2.992 178.031 174.990 0.081 0.000 1.199 77 C CA 0.499 59.549 59.018 0.053 0.000 1.782 77 C CB -0.950 26.815 27.740 0.041 0.000 2.068 77 C HN 0.187 nan 8.230 nan 0.000 0.471 78 V N 0.884 120.859 119.914 0.102 0.000 2.379 78 V HA -0.149 3.971 4.120 -0.001 0.000 0.245 78 V C 2.614 178.834 176.094 0.209 0.000 1.044 78 V CA 2.042 64.433 62.300 0.152 0.000 1.036 78 V CB -1.261 30.648 31.823 0.144 0.000 0.664 78 V HN 0.618 nan 8.190 nan 0.000 0.453 79 A N 0.077 123.031 122.820 0.224 0.000 1.835 79 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 79 A C 2.197 179.791 177.584 0.017 0.000 1.199 79 A CA 1.633 53.768 52.037 0.164 0.000 0.615 79 A CB -0.744 18.343 19.000 0.144 0.000 0.838 79 A HN 0.351 nan 8.150 nan 0.000 0.444 80 L N -0.065 121.143 121.223 -0.025 0.000 2.079 80 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 80 L C 2.637 179.468 176.870 -0.065 0.000 1.081 80 L CA 2.127 56.909 54.840 -0.097 0.000 0.752 80 L CB -1.904 40.067 42.059 -0.147 0.000 0.896 80 L HN 0.492 nan 8.230 nan 0.000 0.433 81 G N -0.623 108.195 108.800 0.031 0.000 2.418 81 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 81 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 81 G C 1.621 176.608 174.900 0.144 0.000 1.158 81 G CA 0.549 45.741 45.100 0.153 0.000 0.771 81 G HN 0.411 nan 8.290 nan 0.000 0.545 82 L N -0.391 120.877 121.223 0.074 0.000 2.418 82 L HA 0.068 4.407 4.340 -0.001 0.000 0.218 82 L C 2.486 179.325 176.870 -0.051 0.000 1.125 82 L CA 0.636 55.488 54.840 0.021 0.000 0.835 82 L CB -0.475 41.576 42.059 -0.013 0.000 0.953 82 L HN 0.329 nan 8.230 nan 0.000 0.454 83 H N 1.142 120.113 119.070 -0.165 0.000 2.343 83 H HA -0.033 4.523 4.556 -0.001 0.000 0.303 83 H C 2.178 177.348 175.328 -0.264 0.000 1.068 83 H CA 1.307 57.231 56.048 -0.207 0.000 1.359 83 H CB 0.295 29.927 29.762 -0.216 0.000 1.402 83 H HN 0.271 nan 8.280 nan 0.000 0.515 84 L N -0.444 120.542 121.223 -0.395 0.000 2.072 84 L HA -0.082 4.258 4.340 -0.001 0.000 0.205 84 L C 1.701 178.141 176.870 -0.715 0.000 1.079 84 L CA 0.943 55.381 54.840 -0.669 0.000 0.752 84 L CB -0.278 41.180 42.059 -1.001 0.000 0.906 84 L HN 0.156 nan 8.230 nan 0.000 0.436 85 F N -0.182 119.591 119.950 -0.294 0.000 2.664 85 F HA 0.286 4.813 4.527 -0.001 0.000 0.303 85 F C 1.664 177.217 175.800 -0.412 0.000 1.092 85 F CA -0.632 57.071 58.000 -0.494 0.000 1.305 85 F CB -0.380 38.183 39.000 -0.728 0.000 1.054 85 F HN -0.088 nan 8.300 nan 0.000 0.565 86 G N 2.933 111.644 108.800 -0.148 0.000 2.368 86 G HA2 0.189 4.149 3.960 -0.001 0.000 0.233 86 G HA3 0.189 4.149 3.960 -0.001 0.000 0.233 86 G C -2.117 172.714 174.900 -0.114 0.000 1.267 86 G CA -0.642 44.388 45.100 -0.117 0.000 0.873 86 G HN -0.003 nan 8.290 nan 0.000 0.539 87 P HA 0.413 nan 4.420 nan 0.000 0.284 87 P C -0.756 176.547 177.300 0.005 0.000 1.253 87 P CA -0.411 62.670 63.100 -0.032 0.000 0.800 87 P CB 1.829 33.517 31.700 -0.019 0.000 0.961 88 V N 2.531 122.457 119.914 0.020 0.000 2.680 88 V HA 0.280 4.400 4.120 -0.001 0.000 0.309 88 V C 0.465 176.585 176.094 0.043 0.000 1.052 88 V CA -0.339 61.998 62.300 0.061 0.000 0.908 88 V CB 2.073 33.944 31.823 0.081 0.000 1.001 88 V HN 0.573 nan 8.190 nan 0.000 0.431 89 D N 3.033 123.465 120.400 0.054 0.000 2.535 89 D HA 0.345 4.985 4.640 -0.001 0.000 0.229 89 D C -0.579 175.721 176.300 -0.000 0.000 1.238 89 D CA 0.135 54.148 54.000 0.023 0.000 0.824 89 D CB 1.918 42.742 40.800 0.040 0.000 1.045 89 D HN 0.266 nan 8.370 nan 0.000 0.500 90 L N 0.594 121.825 121.223 0.014 0.000 2.902 90 L HA 0.226 4.565 4.340 -0.001 0.000 0.261 90 L C -2.212 174.676 176.870 0.029 0.000 0.928 90 L CA -0.593 54.243 54.840 -0.006 0.000 1.024 90 L CB 1.844 43.925 42.059 0.037 0.000 1.629 90 L HN -0.256 nan 8.230 nan 0.000 0.478 91 V N 6.079 126.006 119.914 0.021 0.000 2.378 91 V HA 0.565 4.685 4.120 -0.001 0.000 0.288 91 V C -0.171 175.967 176.094 0.074 0.000 1.016 91 V CA -0.413 61.916 62.300 0.048 0.000 0.840 91 V CB 1.549 33.404 31.823 0.053 0.000 0.994 91 V HN 0.641 nan 8.190 nan 0.000 0.431 92 L N 3.705 124.975 121.223 0.078 0.000 2.329 92 L HA 0.675 5.015 4.340 -0.001 0.000 0.279 92 L C 0.064 176.995 176.870 0.102 0.000 1.014 92 L CA -0.210 54.721 54.840 0.152 0.000 0.814 92 L CB 1.956 44.079 42.059 0.107 0.000 1.257 92 L HN 0.602 nan 8.230 nan 0.000 0.424 93 S N 1.238 117.042 115.700 0.173 0.000 2.561 93 S HA 0.917 5.386 4.470 -0.001 0.000 0.303 93 S C -0.115 174.575 174.600 0.149 0.000 1.110 93 S CA 0.310 58.567 58.200 0.095 0.000 1.034 93 S CB 1.499 64.733 63.200 0.056 0.000 1.010 93 S HN 1.033 nan 8.310 nan 0.000 0.482 94 G N 2.138 110.965 108.800 0.044 0.000 2.280 94 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.277 94 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.277 94 G C -1.305 173.550 174.900 -0.076 0.000 1.288 94 G CA -0.351 44.778 45.100 0.049 0.000 1.075 94 G HN 1.052 nan 8.290 nan 0.000 0.480 95 V N 1.610 121.479 119.914 -0.075 0.000 2.470 95 V HA 0.363 4.483 4.120 -0.001 0.000 0.276 95 V C 0.934 177.087 176.094 0.099 0.000 1.040 95 V CA 0.053 62.410 62.300 0.094 0.000 1.008 95 V CB 0.838 32.781 31.823 0.199 0.000 0.990 95 V HN 0.817 nan 8.190 nan 0.000 0.477 96 N N 4.267 123.035 118.700 0.113 0.000 2.492 96 N HA 0.103 4.842 4.740 -0.001 0.000 0.260 96 N C -0.166 175.415 175.510 0.119 0.000 1.215 96 N CA -0.076 53.027 53.050 0.088 0.000 0.923 96 N CB 0.495 39.024 38.487 0.069 0.000 1.092 96 N HN 0.637 nan 8.380 nan 0.000 0.448 97 L N 2.873 124.159 121.223 0.105 0.000 2.423 97 L HA 0.444 4.784 4.340 -0.001 0.000 0.249 97 L C 0.694 177.608 176.870 0.073 0.000 1.276 97 L CA -0.400 54.508 54.840 0.114 0.000 1.199 97 L CB -0.828 41.300 42.059 0.114 0.000 1.407 97 L HN 0.759 nan 8.230 nan 0.000 0.410 98 G N -0.349 108.489 108.800 0.062 0.000 2.352 98 G HA2 0.118 4.077 3.960 -0.001 0.000 0.303 98 G HA3 0.118 4.077 3.960 -0.001 0.000 0.303 98 G C -0.652 174.266 174.900 0.029 0.000 1.593 98 G CA -0.366 44.756 45.100 0.037 0.000 0.963 98 G HN 0.269 nan 8.290 nan 0.000 0.685 99 S N 0.274 115.981 115.700 0.011 0.000 2.617 99 S HA 0.595 5.065 4.470 -0.001 0.000 0.259 99 S C 0.210 174.805 174.600 -0.008 0.000 1.301 99 S CA -0.272 57.928 58.200 0.000 0.000 0.984 99 S CB 1.282 64.474 63.200 -0.014 0.000 0.954 99 S HN 0.672 nan 8.310 nan 0.000 0.572 100 N N 0.803 119.491 118.700 -0.020 0.000 2.697 100 N HA 0.327 5.067 4.740 -0.001 0.000 0.253 100 N C -1.485 173.998 175.510 -0.045 0.000 1.604 100 N CA -0.096 52.934 53.050 -0.033 0.000 0.772 100 N CB 0.573 39.048 38.487 -0.020 0.000 1.267 100 N HN 0.531 nan 8.380 nan 0.000 0.510 101 L N -0.709 120.483 121.223 -0.051 0.000 2.331 101 L HA 0.660 5.000 4.340 -0.001 0.000 0.268 101 L C 1.663 178.511 176.870 -0.038 0.000 1.015 101 L CA -0.385 54.435 54.840 -0.033 0.000 0.807 101 L CB 1.033 43.084 42.059 -0.013 0.000 1.293 101 L HN 0.368 nan 8.230 nan 0.000 0.451 102 G N 0.620 109.433 108.800 0.021 0.000 2.684 102 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.332 102 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.332 102 G C 0.942 175.885 174.900 0.073 0.000 1.306 102 G CA 0.882 46.032 45.100 0.083 0.000 1.002 102 G HN 1.028 nan 8.290 nan 0.000 0.545 103 H N 1.762 120.870 119.070 0.064 0.000 2.521 103 H HA 0.111 4.667 4.556 0.000 0.000 0.286 103 H C 2.135 177.463 175.328 -0.000 0.000 1.034 103 H CA 1.702 57.763 56.048 0.021 0.000 1.278 103 H CB -0.376 29.352 29.762 -0.058 0.000 1.386 103 H HN 0.769 nan 8.280 nan 0.000 0.567 104 E N 0.947 120.782 120.200 -0.608 0.000 2.153 104 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 104 E C 2.292 178.823 176.600 -0.115 0.000 0.988 104 E CA 1.035 57.201 56.400 -0.389 0.000 0.811 104 E CB -0.006 29.517 29.700 -0.295 0.000 0.746 104 E HN 0.487 nan 8.360 nan 0.000 0.466 105 I N 0.053 120.589 120.570 -0.055 0.000 2.118 105 I HA -0.300 3.870 4.170 -0.001 0.000 0.241 105 I C 2.073 178.208 176.117 0.030 0.000 1.070 105 I CA 1.327 62.620 61.300 -0.011 0.000 1.327 105 I CB -0.432 37.559 38.000 -0.016 0.000 1.034 105 I HN 0.238 nan 8.210 nan 0.000 0.405 106 W N 0.980 122.175 121.300 -0.176 0.000 2.275 106 W HA -0.300 4.361 4.660 0.001 0.000 0.321 106 W C 2.499 178.954 176.519 -0.106 0.000 1.269 106 W CA 2.366 59.584 57.345 -0.211 0.000 1.274 106 W CB -0.502 28.697 29.460 -0.435 0.000 1.141 106 W HN 0.300 nan 8.180 nan 0.000 0.493 107 H N -2.516 116.704 119.070 0.249 0.000 2.586 107 H HA 0.183 4.738 4.556 -0.001 0.000 0.273 107 H C 0.999 176.366 175.328 0.065 0.000 0.997 107 H CA -0.032 56.104 56.048 0.148 0.000 1.177 107 H CB 0.255 30.092 29.762 0.126 0.000 1.471 107 H HN -0.208 nan 8.280 nan 0.000 0.538 108 S N 0.628 116.408 115.700 0.133 0.000 2.537 108 S HA 0.030 4.500 4.470 -0.001 0.000 0.286 108 S C 1.658 176.287 174.600 0.050 0.000 1.299 108 S CA -0.007 58.233 58.200 0.067 0.000 1.067 108 S CB 0.875 64.089 63.200 0.024 0.000 0.864 108 S HN 0.524 nan 8.310 nan 0.000 0.494 109 G N 3.375 112.200 108.800 0.042 0.000 2.408 109 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.215 109 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.215 109 G C 1.311 176.221 174.900 0.016 0.000 1.156 109 G CA 0.908 46.025 45.100 0.028 0.000 0.793 109 G HN 0.732 nan 8.290 nan 0.000 0.535 110 T N 1.165 115.730 114.554 0.018 0.000 2.708 110 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 110 T C 2.514 177.217 174.700 0.005 0.000 1.037 110 T CA 1.271 63.381 62.100 0.016 0.000 1.146 110 T CB -0.296 68.588 68.868 0.027 0.000 0.865 110 T HN 0.046 nan 8.240 nan 0.000 0.435 111 V N 1.724 121.635 119.914 -0.006 0.000 2.343 111 V HA -0.155 3.965 4.120 -0.001 0.000 0.247 111 V C 2.916 178.989 176.094 -0.036 0.000 1.051 111 V CA 1.560 63.842 62.300 -0.029 0.000 1.036 111 V CB -1.254 30.544 31.823 -0.042 0.000 0.654 111 V HN 0.541 nan 8.190 nan 0.000 0.451 112 A N 0.123 122.928 122.820 -0.024 0.000 1.908 112 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 112 A C 2.448 180.008 177.584 -0.039 0.000 1.181 112 A CA 2.370 54.386 52.037 -0.035 0.000 0.627 112 A CB -0.857 18.135 19.000 -0.015 0.000 0.818 112 A HN 0.583 nan 8.150 nan 0.000 0.445 113 A N -0.146 122.662 122.820 -0.019 0.000 1.865 113 A HA 0.112 4.431 4.320 -0.001 0.000 0.217 113 A C 2.571 180.145 177.584 -0.016 0.000 1.191 113 A CA 2.461 54.490 52.037 -0.014 0.000 0.623 113 A CB -1.252 17.750 19.000 0.003 0.000 0.826 113 A HN 1.206 nan 8.150 nan 0.000 0.444 114 A N -0.470 122.347 122.820 -0.004 0.000 1.917 114 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 114 A C 2.136 179.719 177.584 -0.003 0.000 1.182 114 A CA 2.271 54.313 52.037 0.009 0.000 0.633 114 A CB -0.524 18.482 19.000 0.009 0.000 0.819 114 A HN 0.570 nan 8.150 nan 0.000 0.448 115 K N -1.061 119.315 120.400 -0.040 0.000 2.032 115 K HA -0.259 4.060 4.320 -0.001 0.000 0.209 115 K C 2.365 178.917 176.600 -0.081 0.000 1.048 115 K CA 1.841 58.092 56.287 -0.059 0.000 0.927 115 K CB -0.160 32.282 32.500 -0.096 0.000 0.712 115 K HN 0.482 nan 8.250 nan 0.000 0.441 116 Q N -0.054 119.660 119.800 -0.143 0.000 2.061 116 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 116 Q C 1.843 177.602 176.000 -0.400 0.000 0.984 116 Q CA 2.265 57.874 55.803 -0.324 0.000 0.846 116 Q CB -0.747 27.836 28.738 -0.257 0.000 0.902 116 Q HN 0.427 nan 8.270 nan 0.000 0.421 117 G N -0.892 107.831 108.800 -0.128 0.000 2.446 117 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.217 117 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.217 117 G C 1.283 176.182 174.900 -0.001 0.000 1.168 117 G CA 0.961 46.059 45.100 -0.002 0.000 0.771 117 G HN 0.505 nan 8.290 nan 0.000 0.551 118 Y N 1.014 121.246 120.300 -0.114 0.000 2.181 118 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 118 Y C 2.664 178.511 175.900 -0.089 0.000 1.146 118 Y CA 1.306 59.350 58.100 -0.094 0.000 1.164 118 Y CB -0.168 38.237 38.460 -0.092 0.000 0.982 118 Y HN 0.093 nan 8.280 nan 0.000 0.515 119 L N -1.077 120.127 121.223 -0.031 0.000 2.261 119 L HA -0.244 4.096 4.340 -0.001 0.000 0.216 119 L C 1.640 178.492 176.870 -0.029 0.000 1.114 119 L CA 1.156 55.937 54.840 -0.099 0.000 0.777 119 L CB -0.563 41.343 42.059 -0.256 0.000 0.910 119 L HN 0.279 nan 8.230 nan 0.000 0.440 120 F N -0.909 119.010 119.950 -0.053 0.000 2.765 120 F HA 0.162 4.689 4.527 -0.000 0.000 0.302 120 F C 1.731 177.463 175.800 -0.114 0.000 1.111 120 F CA 0.188 58.148 58.000 -0.066 0.000 1.359 120 F CB 0.469 39.445 39.000 -0.040 0.000 1.097 120 F HN 0.239 nan 8.300 nan 0.000 0.577 121 G N 0.929 109.706 108.800 -0.037 0.000 2.194 121 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.236 121 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.236 121 G C 0.122 174.894 174.900 -0.213 0.000 0.987 121 G CA -0.320 44.685 45.100 -0.158 0.000 0.635 121 G HN 0.186 nan 8.290 nan 0.000 0.520 122 L N 1.203 122.328 121.223 -0.163 0.000 2.416 122 L HA 0.677 5.016 4.340 -0.001 0.000 0.262 122 L C 0.936 177.659 176.870 -0.245 0.000 1.093 122 L CA -0.851 53.895 54.840 -0.157 0.000 0.801 122 L CB 1.398 43.428 42.059 -0.048 0.000 1.191 122 L HN 0.116 nan 8.230 nan 0.000 0.459 123 S N 0.225 115.744 115.700 -0.302 0.000 2.632 123 S HA 0.761 5.231 4.470 -0.001 0.000 0.267 123 S C -0.183 174.199 174.600 -0.363 0.000 1.276 123 S CA -0.482 57.396 58.200 -0.537 0.000 0.998 123 S CB 1.587 64.067 63.200 -1.199 0.000 0.953 123 S HN 0.734 nan 8.310 nan 0.000 0.547 124 A N 0.262 122.910 122.820 -0.287 0.000 2.599 124 A HA 0.784 5.104 4.320 -0.001 0.000 0.294 124 A C -1.406 176.266 177.584 0.146 0.000 1.055 124 A CA -0.410 51.621 52.037 -0.011 0.000 0.683 124 A CB 0.836 19.865 19.000 0.048 0.000 1.278 124 A HN 1.250 nan 8.150 nan 0.000 0.412 125 A N 0.063 122.985 122.820 0.170 0.000 2.515 125 A HA 0.966 5.286 4.320 -0.001 0.000 0.298 125 A C -0.303 177.271 177.584 -0.016 0.000 1.059 125 A CA 0.054 52.128 52.037 0.061 0.000 0.698 125 A CB 1.395 20.420 19.000 0.043 0.000 1.289 125 A HN 2.552 nan 8.150 nan 0.000 0.404 126 A N 0.978 123.690 122.820 -0.180 0.000 2.330 126 A HA 0.854 5.173 4.320 -0.001 0.000 0.327 126 A C -1.264 176.149 177.584 -0.284 0.000 1.155 126 A CA -0.321 51.667 52.037 -0.082 0.000 0.803 126 A CB 0.313 19.280 19.000 -0.056 0.000 1.208 126 A HN 0.758 nan 8.150 nan 0.000 0.477 127 F N 1.089 121.045 119.950 0.012 0.000 2.507 127 F HA 0.639 5.166 4.527 -0.001 0.000 0.325 127 F C 0.576 176.393 175.800 0.028 0.000 1.116 127 F CA -0.103 57.910 58.000 0.022 0.000 0.930 127 F CB 2.607 41.626 39.000 0.031 0.000 1.146 127 F HN 0.488 nan 8.300 nan 0.000 0.447 128 S N 1.385 117.190 115.700 0.174 0.000 2.632 128 S HA 0.842 5.312 4.470 -0.001 0.000 0.289 128 S C -1.405 173.266 174.600 0.118 0.000 1.115 128 S CA -0.846 57.427 58.200 0.123 0.000 0.889 128 S CB 2.570 65.802 63.200 0.053 0.000 1.116 128 S HN 0.514 nan 8.310 nan 0.000 0.486 129 V N 2.188 122.159 119.914 0.096 0.000 3.087 129 V HA 0.656 4.776 4.120 -0.001 0.000 0.306 129 V C -2.775 173.332 176.094 0.021 0.000 1.187 129 V CA -2.405 59.928 62.300 0.055 0.000 0.999 129 V CB 2.611 34.474 31.823 0.066 0.000 1.049 129 V HN 0.732 nan 8.190 nan 0.000 0.431 130 P HA 0.275 nan 4.420 nan 0.000 0.276 130 P C -0.805 176.484 177.300 -0.019 0.000 1.235 130 P CA 0.081 63.169 63.100 -0.020 0.000 0.772 130 P CB 1.727 33.402 31.700 -0.040 0.000 0.871 131 L N 4.114 125.335 121.223 -0.003 0.000 2.755 131 L HA 0.476 4.816 4.340 -0.001 0.000 0.243 131 L C -0.550 176.319 176.870 -0.002 0.000 1.579 131 L CA -0.604 54.238 54.840 0.003 0.000 1.669 131 L CB -0.564 41.511 42.059 0.027 0.000 2.294 131 L HN 0.371 nan 8.230 nan 0.000 0.588 132 N N 0.246 118.950 118.700 0.007 0.000 2.560 132 N HA 0.082 4.821 4.740 -0.001 0.000 0.296 132 N C -0.030 175.475 175.510 -0.007 0.000 1.257 132 N CA 0.939 53.991 53.050 0.004 0.000 0.717 132 N CB -1.061 37.430 38.487 0.006 0.000 0.951 132 N HN 1.136 nan 8.380 nan 0.000 0.542 133 G N 0.814 109.609 108.800 -0.008 0.000 2.535 133 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.095 133 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.095 133 G C -0.645 174.246 174.900 -0.015 0.000 2.409 133 G CA 0.061 45.152 45.100 -0.015 0.000 1.254 133 G HN 0.654 nan 8.290 nan 0.000 0.367 134 E N -0.213 119.973 120.200 -0.022 0.000 2.447 134 E HA 0.705 5.054 4.350 -0.001 0.000 0.251 134 E C -0.496 176.088 176.600 -0.027 0.000 0.910 134 E CA -0.582 55.803 56.400 -0.025 0.000 0.841 134 E CB 2.301 31.980 29.700 -0.035 0.000 1.403 134 E HN 1.166 nan 8.360 nan 0.000 0.400 135 V N -1.814 118.079 119.914 -0.035 0.000 2.555 135 V HA 0.520 4.639 4.120 -0.001 0.000 0.302 135 V C -2.479 173.548 176.094 -0.111 0.000 1.038 135 V CA -2.213 60.062 62.300 -0.042 0.000 0.887 135 V CB 1.032 32.851 31.823 -0.006 0.000 0.991 135 V HN 0.616 nan 8.190 nan 0.000 0.434 136 P HA 0.197 nan 4.420 nan 0.000 0.271 136 P C -0.913 176.064 177.300 -0.539 0.000 1.226 136 P CA 0.307 63.149 63.100 -0.430 0.000 0.765 136 P CB 0.931 32.240 31.700 -0.651 0.000 0.835 137 D N 2.798 122.980 120.400 -0.362 0.000 2.453 137 D HA 0.088 4.727 4.640 -0.001 0.000 0.223 137 D C 0.515 176.694 176.300 -0.202 0.000 1.183 137 D CA -0.570 53.308 54.000 -0.202 0.000 0.933 137 D CB -0.418 40.331 40.800 -0.085 0.000 1.038 137 D HN 0.094 nan 8.370 nan 0.000 0.513 138 F N 2.124 122.101 119.950 0.045 0.000 2.408 138 F HA -0.043 4.484 4.527 -0.001 0.000 0.300 138 F C 2.414 178.245 175.800 0.050 0.000 1.090 138 F CA 0.817 58.847 58.000 0.050 0.000 1.427 138 F CB -0.391 38.639 39.000 0.051 0.000 1.070 138 F HN 0.490 nan 8.300 nan 0.000 0.549 139 A N -0.011 122.916 122.820 0.178 0.000 1.929 139 A HA 0.081 4.401 4.320 -0.001 0.000 0.216 139 A C 2.402 180.040 177.584 0.090 0.000 1.176 139 A CA 1.369 53.479 52.037 0.121 0.000 0.628 139 A CB -1.277 17.774 19.000 0.084 0.000 0.816 139 A HN 0.332 nan 8.150 nan 0.000 0.444 140 G N -1.340 107.499 108.800 0.065 0.000 3.262 140 G HA2 0.362 4.322 3.960 -0.001 0.000 0.228 140 G HA3 0.362 4.322 3.960 -0.001 0.000 0.228 140 G C 0.867 175.818 174.900 0.086 0.000 1.197 140 G CA 0.182 45.318 45.100 0.059 0.000 0.819 140 G HN 0.383 nan 8.290 nan 0.000 0.531 141 L N -1.507 119.781 121.223 0.109 0.000 2.840 141 L HA 0.321 4.660 4.340 -0.001 0.000 0.249 141 L C 2.437 179.421 176.870 0.189 0.000 1.119 141 L CA -0.224 54.708 54.840 0.153 0.000 0.930 141 L CB 0.207 42.334 42.059 0.114 0.000 1.295 141 L HN 0.131 nan 8.230 nan 0.000 0.534 142 R N 1.105 121.698 120.500 0.156 0.000 2.127 142 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 142 R C -0.706 175.650 176.300 0.093 0.000 1.134 142 R CA 1.594 57.771 56.100 0.128 0.000 0.975 142 R CB -0.699 29.664 30.300 0.105 0.000 0.865 142 R HN 0.198 nan 8.270 nan 0.000 0.447 143 P HA -0.157 nan 4.420 nan 0.000 0.210 143 P C 0.325 177.581 177.300 -0.074 0.000 1.189 143 P CA 1.376 64.438 63.100 -0.063 0.000 0.920 143 P CB -0.261 31.358 31.700 -0.136 0.000 0.782 144 W N -1.085 120.258 121.300 0.071 0.000 2.468 144 W HA -0.062 4.598 4.660 -0.000 0.000 0.262 144 W C 2.031 178.606 176.519 0.092 0.000 1.241 144 W CA 0.025 57.420 57.345 0.082 0.000 1.232 144 W CB -0.781 28.740 29.460 0.103 0.000 1.124 144 W HN -0.049 nan 8.180 nan 0.000 0.597 145 L N -0.212 121.179 121.223 0.280 0.000 2.131 145 L HA -0.041 4.298 4.340 -0.001 0.000 0.206 145 L C 1.961 178.898 176.870 0.112 0.000 1.087 145 L CA 1.812 56.762 54.840 0.183 0.000 0.767 145 L CB -0.830 41.301 42.059 0.121 0.000 0.917 145 L HN -0.016 nan 8.230 nan 0.000 0.441 146 L N -0.772 120.527 121.223 0.127 0.000 2.027 146 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 146 L C 2.772 179.745 176.870 0.171 0.000 1.074 146 L CA 0.978 55.935 54.840 0.195 0.000 0.745 146 L CB -0.668 41.503 42.059 0.187 0.000 0.898 146 L HN 0.233 nan 8.230 nan 0.000 0.433 147 R N 0.120 120.664 120.500 0.074 0.000 2.105 147 R HA -0.143 4.197 4.340 -0.001 0.000 0.239 147 R C 2.045 178.332 176.300 -0.022 0.000 1.135 147 R CA 2.062 58.162 56.100 0.000 0.000 0.967 147 R CB -0.752 29.458 30.300 -0.149 0.000 0.861 147 R HN 0.298 nan 8.270 nan 0.000 0.442 148 T N 1.420 116.013 114.554 0.065 0.000 2.867 148 T HA -0.064 4.285 4.350 -0.001 0.000 0.268 148 T C 1.862 176.550 174.700 -0.019 0.000 1.057 148 T CA 1.132 63.254 62.100 0.038 0.000 1.136 148 T CB -0.038 69.015 68.868 0.307 0.000 0.874 148 T HN 0.183 nan 8.240 nan 0.000 0.466 149 L N 0.503 121.667 121.223 -0.098 0.000 2.179 149 L HA 0.055 4.395 4.340 -0.001 0.000 0.208 149 L C 2.653 179.292 176.870 -0.386 0.000 1.096 149 L CA 0.834 55.479 54.840 -0.325 0.000 0.779 149 L CB -0.345 41.261 42.059 -0.756 0.000 0.922 149 L HN 0.142 nan 8.230 nan 0.000 0.443 150 E N 0.217 120.305 120.200 -0.186 0.000 2.031 150 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 150 E C 1.981 178.572 176.600 -0.014 0.000 0.994 150 E CA 2.172 58.615 56.400 0.071 0.000 0.800 150 E CB -0.234 29.573 29.700 0.179 0.000 0.752 150 E HN 0.328 nan 8.360 nan 0.000 0.447 151 T N 1.565 116.065 114.554 -0.090 0.000 2.569 151 T HA -0.170 4.180 4.350 -0.001 0.000 0.263 151 T C 1.961 176.636 174.700 -0.041 0.000 1.074 151 T CA 1.653 63.703 62.100 -0.082 0.000 1.176 151 T CB -0.677 68.024 68.868 -0.278 0.000 0.863 151 T HN 0.131 nan 8.240 nan 0.000 0.410 152 L N 0.470 121.633 121.223 -0.099 0.000 2.123 152 L HA -0.186 4.154 4.340 -0.001 0.000 0.217 152 L C 2.520 179.180 176.870 -0.350 0.000 1.081 152 L CA 1.393 56.074 54.840 -0.265 0.000 0.772 152 L CB -0.729 41.218 42.059 -0.187 0.000 0.890 152 L HN 0.290 nan 8.230 nan 0.000 0.437 153 L N -0.989 120.177 121.223 -0.095 0.000 2.376 153 L HA -0.113 4.226 4.340 -0.001 0.000 0.219 153 L C 2.540 179.453 176.870 0.071 0.000 1.133 153 L CA 0.598 55.471 54.840 0.056 0.000 0.816 153 L CB -0.326 41.784 42.059 0.085 0.000 0.933 153 L HN 0.228 nan 8.230 nan 0.000 0.449 154 R N -0.369 120.144 120.500 0.022 0.000 2.240 154 R HA 0.126 4.465 4.340 -0.001 0.000 0.203 154 R C 0.606 176.920 176.300 0.024 0.000 1.011 154 R CA 0.021 56.146 56.100 0.041 0.000 1.007 154 R CB 0.012 30.335 30.300 0.040 0.000 0.911 154 R HN 0.268 nan 8.270 nan 0.000 0.468 155 L N 1.823 123.027 121.223 -0.033 0.000 2.483 155 L HA 0.000 4.340 4.340 -0.001 0.000 0.275 155 L C 1.028 177.954 176.870 0.095 0.000 1.220 155 L CA 0.127 54.944 54.840 -0.039 0.000 0.833 155 L CB 0.239 42.172 42.059 -0.210 0.000 1.102 155 L HN 0.159 nan 8.230 nan 0.000 0.490 156 E N 2.596 122.845 120.200 0.082 0.000 2.422 156 E HA 0.118 4.468 4.350 -0.001 0.000 0.260 156 E C -0.662 176.069 176.600 0.218 0.000 1.108 156 E CA -0.292 56.176 56.400 0.114 0.000 0.943 156 E CB 0.698 30.437 29.700 0.065 0.000 0.961 156 E HN 0.430 nan 8.360 nan 0.000 0.443 157 R N 2.391 122.998 120.500 0.177 0.000 2.778 157 R HA 0.463 4.802 4.340 -0.001 0.000 0.277 157 R C -2.021 174.328 176.300 0.081 0.000 0.977 157 R CA -1.782 54.422 56.100 0.174 0.000 0.950 157 R CB 1.270 31.650 30.300 0.134 0.000 1.165 157 R HN 0.574 nan 8.270 nan 0.000 0.474 158 P HA 0.274 nan 4.420 nan 0.000 0.279 158 P C -1.128 176.304 177.300 0.221 0.000 1.252 158 P CA -0.346 62.744 63.100 -0.017 0.000 0.811 158 P CB 0.611 32.175 31.700 -0.226 0.000 1.035 159 F N -0.243 119.851 119.950 0.239 0.000 2.613 159 F HA 0.739 5.266 4.527 -0.001 0.000 0.342 159 F C -0.997 174.972 175.800 0.283 0.000 1.066 159 F CA -1.564 56.583 58.000 0.245 0.000 1.002 159 F CB 0.905 39.998 39.000 0.156 0.000 1.319 159 F HN 0.112 nan 8.300 nan 0.000 0.495 160 L N 2.522 123.961 121.223 0.360 0.000 2.617 160 L HA 0.621 4.960 4.340 -0.001 0.000 0.259 160 L C -1.803 175.134 176.870 0.111 0.000 0.995 160 L CA -0.526 54.371 54.840 0.095 0.000 0.899 160 L CB 1.135 42.937 42.059 -0.429 0.000 1.181 160 L HN 0.587 nan 8.230 nan 0.000 0.437 161 V N 3.193 123.222 119.914 0.192 0.000 2.628 161 V HA 0.562 4.682 4.120 -0.001 0.000 0.306 161 V C -0.164 175.887 176.094 -0.072 0.000 1.045 161 V CA -0.758 61.591 62.300 0.083 0.000 0.905 161 V CB 2.080 33.981 31.823 0.130 0.000 0.997 161 V HN 0.729 nan 8.190 nan 0.000 0.436 162 N N 2.536 121.178 118.700 -0.097 0.000 2.422 162 N HA 0.549 5.288 4.740 -0.001 0.000 0.266 162 N C -0.995 174.381 175.510 -0.223 0.000 1.007 162 N CA -0.112 52.845 53.050 -0.154 0.000 0.941 162 N CB 1.449 39.877 38.487 -0.098 0.000 1.115 162 N HN 0.462 nan 8.380 nan 0.000 0.492 163 V N 3.245 122.955 119.914 -0.341 0.000 2.628 163 V HA 0.511 4.631 4.120 -0.001 0.000 0.306 163 V C -0.486 175.511 176.094 -0.161 0.000 1.045 163 V CA -0.876 61.226 62.300 -0.331 0.000 0.905 163 V CB 1.748 33.217 31.823 -0.590 0.000 0.997 163 V HN 0.693 nan 8.190 nan 0.000 0.436 164 N N 2.975 121.612 118.700 -0.104 0.000 2.480 164 N HA 0.668 5.408 4.740 -0.001 0.000 0.289 164 N C -1.592 173.903 175.510 -0.025 0.000 1.073 164 N CA -0.452 52.573 53.050 -0.041 0.000 0.885 164 N CB 1.745 40.196 38.487 -0.060 0.000 1.421 164 N HN 0.480 nan 8.380 nan 0.000 0.503 165 L N 3.769 125.013 121.223 0.035 0.000 2.287 165 L HA 0.572 4.911 4.340 -0.001 0.000 0.287 165 L C -1.947 174.908 176.870 -0.026 0.000 1.022 165 L CA -1.739 53.115 54.840 0.022 0.000 0.814 165 L CB 0.731 42.855 42.059 0.109 0.000 1.217 165 L HN 0.379 nan 8.230 nan 0.000 0.420 166 P HA 0.034 nan 4.420 nan 0.000 0.271 166 P C 1.018 178.268 177.300 -0.083 0.000 1.233 166 P CA -0.286 62.753 63.100 -0.103 0.000 0.789 166 P CB 1.058 32.662 31.700 -0.160 0.000 0.951 167 L N 0.048 121.217 121.223 -0.091 0.000 2.187 167 L HA -0.122 4.217 4.340 -0.001 0.000 0.213 167 L C 1.502 178.330 176.870 -0.070 0.000 1.100 167 L CA 1.716 56.502 54.840 -0.091 0.000 0.765 167 L CB -0.374 41.630 42.059 -0.092 0.000 0.904 167 L HN 0.379 nan 8.230 nan 0.000 0.437 168 R N -0.963 119.498 120.500 -0.065 0.000 2.734 168 R HA 0.259 4.598 4.340 -0.001 0.000 0.268 168 R C -2.460 173.812 176.300 -0.047 0.000 1.785 168 R CA -1.533 54.551 56.100 -0.026 0.000 1.461 168 R CB 1.057 31.340 30.300 -0.028 0.000 1.308 168 R HN -0.113 nan 8.270 nan 0.000 0.586 169 P HA -0.024 nan 4.420 nan 0.000 0.268 169 P C -0.127 177.057 177.300 -0.194 0.000 1.208 169 P CA 0.042 62.981 63.100 -0.269 0.000 0.777 169 P CB 0.682 32.081 31.700 -0.501 0.000 0.875 170 K N 0.508 120.775 120.400 -0.222 0.000 2.582 170 K HA 0.498 4.818 4.320 -0.001 0.000 0.204 170 K C 0.304 176.949 176.600 0.074 0.000 1.221 170 K CA -0.475 55.873 56.287 0.102 0.000 1.048 170 K CB 0.472 33.052 32.500 0.133 0.000 1.011 170 K HN 0.535 nan 8.250 nan 0.000 0.597 171 G N 0.758 109.268 108.800 -0.484 0.000 2.490 171 G HA2 0.492 4.452 3.960 -0.001 0.000 0.308 171 G HA3 0.492 4.452 3.960 -0.001 0.000 0.308 171 G C -2.311 172.062 174.900 -0.878 0.000 1.286 171 G CA -0.786 43.951 45.100 -0.605 0.000 0.825 171 G HN 0.105 nan 8.290 nan 0.000 0.479 172 F N -0.286 119.270 119.950 -0.657 0.000 2.635 172 F HA 0.779 5.306 4.527 -0.000 0.000 0.314 172 F C -1.825 173.784 175.800 -0.319 0.000 1.119 172 F CA -0.824 56.926 58.000 -0.416 0.000 1.000 172 F CB 1.653 40.537 39.000 -0.193 0.000 1.278 172 F HN 0.457 nan 8.300 nan 0.000 0.446 173 L N 5.013 125.685 121.223 -0.917 0.000 2.464 173 L HA 0.336 4.675 4.340 -0.001 0.000 0.266 173 L C -1.411 175.049 176.870 -0.684 0.000 0.965 173 L CA -0.567 53.954 54.840 -0.532 0.000 0.833 173 L CB 2.073 44.017 42.059 -0.191 0.000 1.296 173 L HN 0.677 nan 8.230 nan 0.000 0.405 174 W N 2.429 123.571 121.300 -0.263 0.000 2.216 174 W HA 0.411 5.071 4.660 -0.001 0.000 0.326 174 W C 0.707 177.150 176.519 -0.126 0.000 1.319 174 W CA 0.277 57.522 57.345 -0.167 0.000 1.213 174 W CB 1.396 30.846 29.460 -0.017 0.000 1.171 174 W HN 0.438 nan 8.180 nan 0.000 0.557 175 T N 0.929 115.546 114.554 0.106 0.000 2.883 175 T HA 0.692 5.041 4.350 -0.001 0.000 0.296 175 T C -0.480 174.263 174.700 0.073 0.000 1.117 175 T CA -1.421 60.717 62.100 0.064 0.000 1.006 175 T CB 1.700 70.571 68.868 0.006 0.000 1.191 175 T HN 0.538 nan 8.240 nan 0.000 0.508 176 R N 0.781 121.309 120.500 0.047 0.000 2.573 176 R HA 0.526 4.865 4.340 -0.001 0.000 0.272 176 R C -0.114 176.207 176.300 0.034 0.000 1.009 176 R CA -0.994 55.128 56.100 0.036 0.000 1.059 176 R CB 0.966 31.278 30.300 0.020 0.000 1.112 176 R HN 0.819 nan 8.270 nan 0.000 0.517 177 Q N 1.540 121.359 119.800 0.033 0.000 2.332 177 Q HA 0.046 4.386 4.340 -0.001 0.000 0.263 177 Q C -0.665 175.367 176.000 0.054 0.000 0.979 177 Q CA -0.108 55.719 55.803 0.041 0.000 0.885 177 Q CB 1.107 29.873 28.738 0.046 0.000 1.218 177 Q HN 0.649 nan 8.270 nan 0.000 0.405 178 S N 3.140 118.880 115.700 0.067 0.000 2.505 178 S HA 0.284 4.753 4.470 -0.001 0.000 0.276 178 S C -0.743 173.918 174.600 0.102 0.000 1.274 178 S CA -0.653 57.595 58.200 0.078 0.000 1.053 178 S CB 0.335 63.589 63.200 0.091 0.000 0.919 178 S HN 0.468 nan 8.310 nan 0.000 0.490 179 V N 7.565 127.530 119.914 0.084 0.000 2.349 179 V HA 0.521 4.641 4.120 -0.001 0.000 0.284 179 V C 0.154 176.295 176.094 0.079 0.000 1.014 179 V CA -0.661 61.697 62.300 0.097 0.000 0.826 179 V CB 0.931 32.800 31.823 0.076 0.000 1.009 179 V HN 0.836 nan 8.190 nan 0.000 0.431 180 R N 2.364 122.932 120.500 0.113 0.000 2.854 180 R HA 0.874 5.214 4.340 -0.001 0.000 0.271 180 R C -0.291 176.072 176.300 0.105 0.000 0.996 180 R CA -0.613 55.515 56.100 0.047 0.000 0.961 180 R CB 2.464 32.727 30.300 -0.062 0.000 1.182 180 R HN 0.743 nan 8.270 nan 0.000 0.479 181 A N 1.463 124.295 122.820 0.020 0.000 2.279 181 A HA 0.626 4.946 4.320 -0.001 0.000 0.303 181 A C -1.304 176.298 177.584 0.029 0.000 1.108 181 A CA -0.159 51.931 52.037 0.088 0.000 0.830 181 A CB 0.493 19.510 19.000 0.029 0.000 1.106 181 A HN 0.583 nan 8.150 nan 0.000 0.493 182 Y N -0.860 119.418 120.300 -0.036 0.000 2.605 182 Y HA 0.520 5.069 4.550 -0.002 0.000 0.343 182 Y C 0.142 176.039 175.900 -0.004 0.000 1.036 182 Y CA -0.702 57.384 58.100 -0.024 0.000 1.065 182 Y CB 1.831 40.271 38.460 -0.033 0.000 1.288 182 Y HN 0.753 nan 8.280 nan 0.000 0.481 183 E N 0.410 120.710 120.200 0.168 0.000 2.151 183 E HA 0.462 4.812 4.350 -0.001 0.000 0.275 183 E C -0.326 176.374 176.600 0.167 0.000 0.936 183 E CA -0.770 55.697 56.400 0.111 0.000 0.777 183 E CB 1.068 30.803 29.700 0.059 0.000 1.108 183 E HN 0.897 nan 8.360 nan 0.000 0.401 184 G N 3.727 112.605 108.800 0.130 0.000 2.716 184 G HA2 0.201 4.160 3.960 -0.001 0.000 0.296 184 G HA3 0.201 4.160 3.960 -0.001 0.000 0.296 184 G C -0.114 174.882 174.900 0.159 0.000 0.811 184 G CA -0.386 44.807 45.100 0.155 0.000 1.758 184 G HN 0.354 nan 8.290 nan 0.000 0.512 185 V N 3.287 123.341 119.914 0.234 0.000 2.405 185 V HA 0.148 4.267 4.120 -0.001 0.000 0.264 185 V C 0.102 176.356 176.094 0.267 0.000 1.048 185 V CA -0.255 62.160 62.300 0.193 0.000 0.966 185 V CB 1.167 33.080 31.823 0.150 0.000 1.015 185 V HN 0.356 nan 8.190 nan 0.000 0.477 186 V N 7.491 127.515 119.914 0.183 0.000 2.349 186 V HA 0.458 4.578 4.120 -0.001 0.000 0.284 186 V C -0.087 176.139 176.094 0.219 0.000 1.014 186 V CA -0.342 62.080 62.300 0.204 0.000 0.826 186 V CB 1.540 33.370 31.823 0.011 0.000 1.009 186 V HN 0.659 nan 8.190 nan 0.000 0.431 187 I N 7.411 128.181 120.570 0.334 0.000 2.336 187 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 187 I C -2.307 174.049 176.117 0.398 0.000 0.991 187 I CA -1.966 59.526 61.300 0.321 0.000 1.227 187 I CB 2.267 40.437 38.000 0.282 0.000 1.366 187 I HN 0.382 nan 8.210 nan 0.000 0.466 188 P HA 0.366 nan 4.420 nan 0.000 0.274 188 P C -0.272 176.948 177.300 -0.134 0.000 1.237 188 P CA -0.230 62.897 63.100 0.045 0.000 0.793 188 P CB 0.998 32.720 31.700 0.036 0.000 0.977 189 G N 0.123 108.565 108.800 -0.597 0.000 2.523 189 G HA2 0.561 4.520 3.960 -0.001 0.000 0.291 189 G HA3 0.561 4.520 3.960 -0.001 0.000 0.291 189 G C -2.021 172.222 174.900 -1.095 0.000 1.450 189 G CA -0.732 43.951 45.100 -0.696 0.000 0.790 189 G HN 0.548 nan 8.290 nan 0.000 0.496 190 E N -0.415 119.490 120.200 -0.491 0.000 2.340 190 E HA 0.625 4.975 4.350 -0.001 0.000 0.273 190 E C -1.056 175.668 176.600 0.208 0.000 0.891 190 E CA -0.968 55.320 56.400 -0.188 0.000 0.757 190 E CB 2.400 32.031 29.700 -0.114 0.000 1.231 190 E HN 0.506 nan 8.360 nan 0.000 0.439 191 D N 1.006 121.576 120.400 0.283 0.000 2.478 191 D HA 0.227 4.867 4.640 -0.001 0.000 0.274 191 D C -1.263 175.102 176.300 0.108 0.000 1.234 191 D CA -1.566 52.565 54.000 0.219 0.000 1.069 191 D CB -0.202 40.673 40.800 0.124 0.000 1.113 191 D HN 0.277 nan 8.370 nan 0.000 0.571 192 P HA -0.096 nan 4.420 nan 0.000 0.215 192 P C 1.320 178.639 177.300 0.033 0.000 1.157 192 P CA 0.952 64.081 63.100 0.048 0.000 0.859 192 P CB -0.033 31.689 31.700 0.038 0.000 0.786 193 M N -0.909 118.706 119.600 0.026 0.000 2.763 193 M HA 0.061 4.541 4.480 -0.001 0.000 0.244 193 M C 1.606 177.915 176.300 0.015 0.000 1.065 193 M CA 1.283 56.593 55.300 0.016 0.000 1.070 193 M CB -1.857 30.749 32.600 0.010 0.000 1.494 193 M HN 0.246 nan 8.290 nan 0.000 0.546 194 G N 0.638 109.451 108.800 0.022 0.000 2.320 194 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.242 194 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.242 194 G C 0.502 175.403 174.900 0.001 0.000 1.033 194 G CA 0.163 45.269 45.100 0.010 0.000 0.620 194 G HN 0.445 nan 8.290 nan 0.000 0.517 195 R N 2.213 122.718 120.500 0.009 0.000 2.590 195 R HA 0.397 4.736 4.340 -0.001 0.000 0.274 195 R C -1.924 174.375 176.300 -0.002 0.000 1.061 195 R CA -0.529 55.570 56.100 -0.001 0.000 1.081 195 R CB 0.518 30.822 30.300 0.008 0.000 0.984 195 R HN 0.298 nan 8.270 nan 0.000 0.448 196 P HA 0.198 nan 4.420 nan 0.000 0.281 196 P C -1.193 175.999 177.300 -0.181 0.000 1.249 196 P CA -0.153 62.815 63.100 -0.221 0.000 0.810 196 P CB 0.835 32.380 31.700 -0.259 0.000 1.008 197 F N -0.848 118.911 119.950 -0.319 0.000 2.831 197 F HA 0.629 5.157 4.527 0.002 0.000 0.318 197 F C -2.003 173.538 175.800 -0.431 0.000 1.174 197 F CA -1.490 56.311 58.000 -0.333 0.000 0.918 197 F CB 0.788 39.615 39.000 -0.288 0.000 1.364 197 F HN 0.159 nan 8.300 nan 0.000 0.475 198 Y N 0.068 120.479 120.300 0.185 0.000 2.409 198 Y HA 0.416 4.965 4.550 -0.002 0.000 0.343 198 Y C -1.365 174.738 175.900 0.339 0.000 0.973 198 Y CA -0.905 57.282 58.100 0.144 0.000 1.064 198 Y CB 2.029 40.552 38.460 0.105 0.000 1.207 198 Y HN 0.636 nan 8.280 nan 0.000 0.452 199 W N 5.267 126.882 121.300 0.524 0.000 2.316 199 W HA 0.341 4.999 4.660 -0.003 0.000 0.308 199 W C -0.812 175.927 176.519 0.368 0.000 1.106 199 W CA -0.616 56.984 57.345 0.425 0.000 1.262 199 W CB 0.736 30.400 29.460 0.340 0.000 1.233 199 W HN 0.391 nan 8.180 nan 0.000 0.447 200 F N 4.574 124.777 119.950 0.423 0.000 2.385 200 F HA 0.663 5.190 4.527 -0.001 0.000 0.360 200 F C -0.062 175.885 175.800 0.244 0.000 1.122 200 F CA -0.757 57.392 58.000 0.248 0.000 1.090 200 F CB 0.664 39.755 39.000 0.152 0.000 1.150 200 F HN 0.330 nan 8.300 nan 0.000 0.472 201 A N 8.247 131.126 122.820 0.097 0.000 2.984 201 A HA 0.401 4.721 4.320 -0.001 0.000 0.320 201 A C -2.880 174.668 177.584 -0.060 0.000 1.142 201 A CA -1.369 50.588 52.037 -0.134 0.000 0.772 201 A CB -0.058 18.929 19.000 -0.021 0.000 1.195 201 A HN 0.522 nan 8.150 nan 0.000 0.459 202 P HA 0.219 nan 4.420 nan 0.000 0.265 202 P C -0.560 176.878 177.300 0.231 0.000 1.193 202 P CA 0.265 63.459 63.100 0.157 0.000 0.765 202 P CB 0.608 32.376 31.700 0.114 0.000 0.823 203 R N 3.765 124.402 120.500 0.228 0.000 2.561 203 R HA 0.625 4.965 4.340 -0.001 0.000 0.297 203 R C -2.782 173.411 176.300 -0.179 0.000 0.969 203 R CA -2.422 53.709 56.100 0.053 0.000 0.879 203 R CB 1.681 31.983 30.300 0.002 0.000 1.178 203 R HN 0.228 nan 8.270 nan 0.000 0.445 204 P HA 0.045 nan 4.420 nan 0.000 0.274 204 P C 0.458 177.540 177.300 -0.363 0.000 1.231 204 P CA -0.493 62.075 63.100 -0.888 0.000 0.790 204 P CB 1.199 32.321 31.700 -0.964 0.000 0.951 205 L N 0.608 121.668 121.223 -0.272 0.000 1.899 205 L HA -0.062 4.277 4.340 -0.001 0.000 0.220 205 L C 1.650 178.450 176.870 -0.117 0.000 1.091 205 L CA 1.301 56.058 54.840 -0.138 0.000 0.781 205 L CB -1.117 40.888 42.059 -0.091 0.000 0.886 205 L HN 0.458 nan 8.230 nan 0.000 0.430 206 K N 1.252 121.593 120.400 -0.098 0.000 2.118 206 K HA 0.107 4.426 4.320 -0.001 0.000 0.240 206 K C 0.055 176.613 176.600 -0.070 0.000 1.035 206 K CA -0.164 56.082 56.287 -0.068 0.000 0.899 206 K CB 0.634 33.106 32.500 -0.047 0.000 1.085 206 K HN 0.063 nan 8.250 nan 0.000 0.498 207 E N -0.203 119.977 120.200 -0.033 0.000 2.620 207 E HA 0.232 4.582 4.350 -0.001 0.000 0.255 207 E C -0.622 175.986 176.600 0.013 0.000 1.346 207 E CA -0.308 56.087 56.400 -0.007 0.000 1.013 207 E CB 0.682 30.400 29.700 0.029 0.000 1.131 207 E HN 0.675 nan 8.360 nan 0.000 0.608 208 A N 1.471 124.330 122.820 0.065 0.000 2.347 208 A HA 0.156 4.475 4.320 -0.001 0.000 0.287 208 A C -0.026 177.626 177.584 0.114 0.000 1.199 208 A CA -0.159 51.936 52.037 0.096 0.000 0.851 208 A CB -0.137 18.947 19.000 0.141 0.000 1.118 208 A HN 0.421 nan 8.150 nan 0.000 0.525 209 E N 1.836 122.044 120.200 0.013 0.000 2.415 209 E HA 0.124 4.473 4.350 -0.001 0.000 0.262 209 E C 0.351 176.798 176.600 -0.254 0.000 1.038 209 E CA 0.082 56.420 56.400 -0.102 0.000 0.921 209 E CB 0.606 30.250 29.700 -0.094 0.000 0.950 209 E HN 0.824 nan 8.360 nan 0.000 0.438 210 E N 1.113 120.913 120.200 -0.667 0.000 2.398 210 E HA 0.159 4.508 4.350 -0.001 0.000 0.263 210 E C 0.640 176.898 176.600 -0.569 0.000 1.046 210 E CA 0.143 55.760 56.400 -1.306 0.000 0.908 210 E CB 0.576 29.128 29.700 -1.914 0.000 0.963 210 E HN 0.675 nan 8.360 nan 0.000 0.431 211 G N 2.309 110.904 108.800 -0.342 0.000 2.176 211 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.232 211 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.232 211 G C 0.281 175.188 174.900 0.011 0.000 0.986 211 G CA 0.272 45.311 45.100 -0.102 0.000 0.643 211 G HN 1.059 nan 8.290 nan 0.000 0.522 212 T N -0.957 113.634 114.554 0.061 0.000 2.928 212 T HA 0.529 4.879 4.350 -0.001 0.000 0.284 212 T C 1.408 176.186 174.700 0.131 0.000 1.008 212 T CA 0.561 62.713 62.100 0.087 0.000 1.057 212 T CB 1.780 70.698 68.868 0.083 0.000 1.018 212 T HN 0.229 nan 8.240 nan 0.000 0.493 213 D N 1.910 122.351 120.400 0.068 0.000 2.133 213 D HA -0.266 4.374 4.640 -0.001 0.000 0.192 213 D C 1.862 178.189 176.300 0.045 0.000 1.001 213 D CA 1.355 55.373 54.000 0.030 0.000 0.844 213 D CB -0.386 40.413 40.800 -0.002 0.000 0.944 213 D HN 0.677 nan 8.370 nan 0.000 0.447 214 R N -1.057 119.485 120.500 0.069 0.000 2.096 214 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 214 R C 2.249 178.592 176.300 0.072 0.000 1.127 214 R CA 1.397 57.531 56.100 0.056 0.000 0.968 214 R CB -0.512 29.832 30.300 0.073 0.000 0.861 214 R HN 0.373 nan 8.270 nan 0.000 0.440 215 W N 0.657 121.934 121.300 -0.038 0.000 2.379 215 W HA -0.086 4.574 4.660 -0.001 0.000 0.307 215 W C 2.031 178.517 176.519 -0.055 0.000 1.200 215 W CA 1.872 59.192 57.345 -0.042 0.000 1.297 215 W CB -0.491 28.957 29.460 -0.020 0.000 1.140 215 W HN 0.178 nan 8.180 nan 0.000 0.507 216 A N 0.597 123.563 122.820 0.244 0.000 1.848 216 A HA -0.326 3.993 4.320 -0.001 0.000 0.217 216 A C 2.115 179.592 177.584 -0.179 0.000 1.220 216 A CA 3.448 55.551 52.037 0.111 0.000 0.645 216 A CB -1.827 17.247 19.000 0.124 0.000 0.842 216 A HN 0.719 nan 8.150 nan 0.000 0.451 217 V N -2.564 117.266 119.914 -0.140 0.000 2.794 217 V HA -0.047 4.073 4.120 -0.001 0.000 0.260 217 V C 2.250 178.178 176.094 -0.276 0.000 1.103 217 V CA 2.188 64.373 62.300 -0.192 0.000 1.125 217 V CB -1.396 30.352 31.823 -0.124 0.000 0.702 217 V HN 0.684 nan 8.190 nan 0.000 0.494 218 A N -1.065 121.557 122.820 -0.330 0.000 2.081 218 A HA 0.067 4.387 4.320 -0.001 0.000 0.214 218 A C 2.152 179.410 177.584 -0.542 0.000 1.158 218 A CA 0.823 52.639 52.037 -0.368 0.000 0.724 218 A CB -0.261 18.547 19.000 -0.321 0.000 0.826 218 A HN 0.527 nan 8.150 nan 0.000 0.463 219 Q N -1.106 118.217 119.800 -0.795 0.000 2.187 219 Q HA 0.122 4.461 4.340 -0.001 0.000 0.199 219 Q C 1.128 176.505 176.000 -1.037 0.000 0.957 219 Q CA 1.134 56.314 55.803 -1.038 0.000 0.857 219 Q CB 0.040 27.907 28.738 -1.451 0.000 0.929 219 Q HN 0.989 nan 8.270 nan 0.000 0.453 220 G N -0.035 108.221 108.800 -0.906 0.000 2.189 220 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.113 220 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.113 220 G C -0.615 173.952 174.900 -0.556 0.000 1.038 220 G CA -0.573 44.137 45.100 -0.651 0.000 0.704 220 G HN 0.075 nan 8.290 nan 0.000 0.490 221 F N -0.363 119.407 119.950 -0.300 0.000 2.561 221 F HA 0.742 5.269 4.527 -0.001 0.000 0.321 221 F C 0.680 176.268 175.800 -0.353 0.000 1.065 221 F CA -1.794 55.991 58.000 -0.359 0.000 0.934 221 F CB 1.631 40.451 39.000 -0.301 0.000 1.215 221 F HN -0.034 nan 8.300 nan 0.000 0.471 222 V N 1.492 121.278 119.914 -0.212 0.000 2.715 222 V HA 0.309 4.429 4.120 -0.001 0.000 0.299 222 V C 0.156 176.032 176.094 -0.364 0.000 1.054 222 V CA 0.034 62.210 62.300 -0.206 0.000 1.077 222 V CB 1.403 33.191 31.823 -0.058 0.000 0.972 222 V HN 0.790 nan 8.190 nan 0.000 0.484 223 S N 3.401 118.914 115.700 -0.312 0.000 2.503 223 S HA 0.834 5.304 4.470 -0.001 0.000 0.301 223 S C -0.497 173.840 174.600 -0.438 0.000 1.087 223 S CA -0.108 57.864 58.200 -0.381 0.000 1.042 223 S CB 1.444 64.531 63.200 -0.189 0.000 1.043 223 S HN 1.159 nan 8.310 nan 0.000 0.489 224 A N 3.528 126.010 122.820 -0.563 0.000 2.411 224 A HA 0.654 4.973 4.320 -0.001 0.000 0.285 224 A C -0.596 176.872 177.584 -0.193 0.000 1.129 224 A CA -0.602 51.135 52.037 -0.499 0.000 0.736 224 A CB 1.242 19.682 19.000 -0.933 0.000 1.186 224 A HN 0.666 nan 8.150 nan 0.000 0.445 225 T N 5.634 120.157 114.554 -0.053 0.000 2.786 225 T HA 0.595 4.945 4.350 -0.001 0.000 0.283 225 T C -2.840 171.926 174.700 0.111 0.000 0.992 225 T CA -1.169 60.974 62.100 0.073 0.000 0.954 225 T CB 1.604 70.478 68.868 0.012 0.000 0.934 225 T HN 0.528 nan 8.240 nan 0.000 0.440 226 P HA 0.286 nan 4.420 nan 0.000 0.276 226 P C -0.801 176.508 177.300 0.015 0.000 1.235 226 P CA -0.367 62.801 63.100 0.114 0.000 0.772 226 P CB 0.870 32.620 31.700 0.084 0.000 0.871 227 L N 3.756 124.952 121.223 -0.045 0.000 2.334 227 L HA 0.593 4.933 4.340 -0.001 0.000 0.270 227 L C 1.313 178.085 176.870 -0.162 0.000 1.018 227 L CA -1.039 53.738 54.840 -0.105 0.000 0.811 227 L CB 1.402 43.379 42.059 -0.137 0.000 1.271 227 L HN 0.412 nan 8.230 nan 0.000 0.443 228 R N 1.269 121.676 120.500 -0.155 0.000 2.875 228 R HA 0.642 4.982 4.340 -0.001 0.000 0.251 228 R C -0.200 175.984 176.300 -0.194 0.000 1.123 228 R CA -0.889 55.115 56.100 -0.160 0.000 1.064 228 R CB 1.203 31.444 30.300 -0.098 0.000 1.205 228 R HN 0.538 nan 8.270 nan 0.000 0.503 229 L N -1.051 120.075 121.223 -0.162 0.000 2.749 229 L HA 0.245 4.584 4.340 -0.001 0.000 0.242 229 L C -0.050 176.744 176.870 -0.127 0.000 1.103 229 L CA -0.131 54.615 54.840 -0.156 0.000 0.906 229 L CB 0.415 42.408 42.059 -0.109 0.000 1.228 229 L HN 0.663 nan 8.230 nan 0.000 0.517 230 D N 0.978 121.322 120.400 -0.092 0.000 2.339 230 D HA 0.174 4.814 4.640 -0.001 0.000 0.241 230 D C 0.864 177.121 176.300 -0.072 0.000 1.183 230 D CA 0.097 54.057 54.000 -0.066 0.000 0.859 230 D CB 1.279 42.058 40.800 -0.035 0.000 1.067 230 D HN 0.045 nan 8.370 nan 0.000 0.484 231 L N 2.369 123.545 121.223 -0.078 0.000 2.554 231 L HA 0.051 4.390 4.340 -0.001 0.000 0.226 231 L C 0.972 177.857 176.870 0.025 0.000 1.137 231 L CA 0.306 55.116 54.840 -0.050 0.000 0.863 231 L CB -0.276 41.735 42.059 -0.079 0.000 0.985 231 L HN 0.281 nan 8.230 nan 0.000 0.451 232 T N 0.211 114.772 114.554 0.012 0.000 2.940 232 T HA -0.039 4.310 4.350 -0.001 0.000 0.309 232 T C 0.148 174.865 174.700 0.028 0.000 1.056 232 T CA 0.025 62.140 62.100 0.025 0.000 1.137 232 T CB 0.902 69.778 68.868 0.014 0.000 0.976 232 T HN -0.019 nan 8.240 nan 0.000 0.547 233 D N 2.000 122.421 120.400 0.035 0.000 2.485 233 D HA 0.204 4.843 4.640 -0.001 0.000 0.221 233 D C 0.830 177.143 176.300 0.021 0.000 1.112 233 D CA -0.504 53.515 54.000 0.031 0.000 0.911 233 D CB 0.681 41.503 40.800 0.037 0.000 1.019 233 D HN 0.467 nan 8.370 nan 0.000 0.516 234 E N 0.195 120.405 120.200 0.016 0.000 2.118 234 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 234 E C 1.933 178.539 176.600 0.011 0.000 0.992 234 E CA 1.558 57.965 56.400 0.011 0.000 0.804 234 E CB -0.046 29.659 29.700 0.008 0.000 0.741 234 E HN 0.559 nan 8.360 nan 0.000 0.458 235 T N -1.230 113.331 114.554 0.011 0.000 3.077 235 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 235 T C 1.387 176.093 174.700 0.010 0.000 1.146 235 T CA 0.715 62.821 62.100 0.009 0.000 1.091 235 T CB -0.050 68.824 68.868 0.009 0.000 0.892 235 T HN 0.054 nan 8.240 nan 0.000 0.533 236 R N -0.547 119.961 120.500 0.013 0.000 2.596 236 R HA 0.471 4.810 4.340 -0.001 0.000 0.369 236 R C -0.600 175.708 176.300 0.012 0.000 1.042 236 R CA -0.359 55.748 56.100 0.012 0.000 1.120 236 R CB 0.464 30.773 30.300 0.015 0.000 1.353 236 R HN 0.310 nan 8.270 nan 0.000 0.564 237 L N 0.000 121.230 121.223 0.011 0.000 2.949 237 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 237 L CA 0.000 54.846 54.840 0.011 0.000 0.813 237 L CB 0.000 42.066 42.059 0.012 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502