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 2o68_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTELTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 2 I N -2.804 117.745 120.570 -0.035 0.000 2.934 2 I HA 0.803 4.946 4.170 -0.045 0.000 0.306 2 I C -0.755 175.303 176.117 -0.098 0.000 1.110 2 I CA -0.549 60.706 61.300 -0.076 0.000 1.019 2 I CB 2.643 40.565 38.000 -0.130 0.000 1.227 2 I HN 0.081 nan 8.210 nan 0.000 0.434 3 T N 3.318 117.824 114.554 -0.080 0.000 2.792 3 T HA 0.584 4.907 4.350 -0.045 0.000 0.280 3 T C -0.637 174.044 174.700 -0.032 0.000 0.990 3 T CA -0.420 61.660 62.100 -0.033 0.000 0.960 3 T CB 1.682 70.560 68.868 0.017 0.000 0.939 3 T HN 0.419 nan 8.240 nan 0.000 0.439 4 V N 4.643 124.569 119.914 0.021 0.000 2.407 4 V HA 0.321 4.414 4.120 -0.045 0.000 0.291 4 V C -0.944 175.346 176.094 0.327 0.000 1.018 4 V CA -1.052 61.305 62.300 0.095 0.000 0.842 4 V CB 0.867 32.658 31.823 -0.053 0.000 0.996 4 V HN 0.737 nan 8.190 nan 0.000 0.426 5 Y N 3.591 123.993 120.300 0.171 0.000 2.496 5 Y HA 0.255 4.778 4.550 -0.045 0.000 0.334 5 Y C 0.680 176.817 175.900 0.396 0.000 1.080 5 Y CA -0.620 57.604 58.100 0.206 0.000 1.355 5 Y CB 0.351 38.862 38.460 0.084 0.000 1.193 5 Y HN 0.718 nan 8.280 nan 0.000 0.523 6 N N 1.606 120.554 118.700 0.413 0.000 2.518 6 N HA 0.327 5.040 4.740 -0.045 0.000 0.254 6 N C 0.677 176.353 175.510 0.278 0.000 0.979 6 N CA -0.164 53.115 53.050 0.382 0.000 0.930 6 N CB 1.101 39.770 38.487 0.302 0.000 1.152 6 N HN 0.708 nan 8.380 nan 0.000 0.505 7 G N 1.616 110.567 108.800 0.251 0.000 2.838 7 G HA2 -0.072 3.861 3.960 -0.045 0.000 0.210 7 G HA3 -0.072 3.861 3.960 -0.045 0.000 0.210 7 G C 0.538 175.436 174.900 -0.002 0.000 1.153 7 G CA 0.133 45.301 45.100 0.113 0.000 0.778 7 G HN 0.564 nan 8.290 nan 0.000 0.539 8 Q N 0.317 120.112 119.800 -0.009 0.000 2.368 8 Q HA 0.229 4.542 4.340 -0.045 0.000 0.237 8 Q C 0.032 176.071 176.000 0.065 0.000 0.987 8 Q CA -0.713 55.058 55.803 -0.054 0.000 0.896 8 Q CB 0.170 28.794 28.738 -0.190 0.000 1.241 8 Q HN 0.502 nan 8.270 nan 0.000 0.485 9 H N 1.048 120.078 119.070 -0.066 0.000 3.195 9 H HA -0.031 4.498 4.556 -0.045 0.000 0.302 9 H C 1.137 176.480 175.328 0.024 0.000 0.950 9 H CA 0.813 56.832 56.048 -0.048 0.000 1.398 9 H CB 0.796 30.487 29.762 -0.118 0.000 1.377 9 H HN 0.792 nan 8.280 nan 0.000 0.572 10 K N 3.644 124.218 120.400 0.289 0.000 2.147 10 K HA -0.184 4.109 4.320 -0.045 0.000 0.205 10 K C 2.296 179.021 176.600 0.208 0.000 1.049 10 K CA 1.777 58.193 56.287 0.215 0.000 0.936 10 K CB -1.353 31.228 32.500 0.135 0.000 0.722 10 K HN 0.880 nan 8.250 nan 0.000 0.446 11 E N 0.544 120.889 120.200 0.242 0.000 2.118 11 E HA 0.091 4.414 4.350 -0.045 0.000 0.195 11 E C 2.490 179.112 176.600 0.036 0.000 0.992 11 E CA 1.798 58.233 56.400 0.059 0.000 0.804 11 E CB -0.953 28.682 29.700 -0.108 0.000 0.741 11 E HN 0.863 nan 8.360 nan 0.000 0.458 12 A N 0.823 123.662 122.820 0.032 0.000 1.855 12 A HA 0.298 4.591 4.320 -0.045 0.000 0.215 12 A C 2.861 180.569 177.584 0.207 0.000 1.191 12 A CA 2.472 54.566 52.037 0.095 0.000 0.613 12 A CB -0.800 18.250 19.000 0.085 0.000 0.829 12 A HN 1.021 nan 8.150 nan 0.000 0.442 13 A N -0.872 122.115 122.820 0.279 0.000 1.902 13 A HA -0.104 4.189 4.320 -0.045 0.000 0.217 13 A C 2.298 179.960 177.584 0.130 0.000 1.181 13 A CA 2.374 54.560 52.037 0.249 0.000 0.623 13 A CB -1.356 17.820 19.000 0.294 0.000 0.818 13 A HN 0.439 nan 8.150 nan 0.000 0.443 14 T N 0.277 114.904 114.554 0.123 0.000 2.788 14 T HA 0.006 4.329 4.350 -0.045 0.000 0.268 14 T C 2.177 176.936 174.700 0.098 0.000 1.044 14 T CA 1.482 63.638 62.100 0.094 0.000 1.139 14 T CB -0.400 68.517 68.868 0.082 0.000 0.867 14 T HN 0.597 nan 8.240 nan 0.000 0.454 15 A N 1.608 124.492 122.820 0.105 0.000 1.873 15 A HA -0.035 4.258 4.320 -0.045 0.000 0.215 15 A C 2.673 180.351 177.584 0.156 0.000 1.186 15 A CA 1.742 53.846 52.037 0.111 0.000 0.616 15 A CB -0.992 18.065 19.000 0.095 0.000 0.823 15 A HN 0.480 nan 8.150 nan 0.000 0.442 16 V N -2.475 117.542 119.914 0.172 0.000 2.548 16 V HA 0.025 4.118 4.120 -0.045 0.000 0.249 16 V C 2.495 178.794 176.094 0.341 0.000 1.055 16 V CA 1.670 64.122 62.300 0.253 0.000 1.065 16 V CB -1.394 30.511 31.823 0.137 0.000 0.681 16 V HN 0.486 nan 8.190 nan 0.000 0.462 17 A N 1.002 123.962 122.820 0.234 0.000 1.898 17 A HA -0.056 4.237 4.320 -0.045 0.000 0.216 17 A C 2.490 180.181 177.584 0.178 0.000 1.181 17 A CA 2.900 55.060 52.037 0.205 0.000 0.620 17 A CB -0.959 18.082 19.000 0.068 0.000 0.819 17 A HN 0.715 nan 8.150 nan 0.000 0.442 18 K N -0.445 120.035 120.400 0.134 0.000 2.057 18 K HA 0.189 4.482 4.320 -0.045 0.000 0.207 18 K C 2.380 179.036 176.600 0.095 0.000 1.049 18 K CA 1.905 58.247 56.287 0.092 0.000 0.931 18 K CB -1.421 31.125 32.500 0.077 0.000 0.714 18 K HN 0.908 nan 8.250 nan 0.000 0.440 19 A N -0.200 122.720 122.820 0.166 0.000 1.972 19 A HA 0.090 4.383 4.320 -0.045 0.000 0.219 19 A C 2.190 179.795 177.584 0.034 0.000 1.169 19 A CA 1.609 53.768 52.037 0.203 0.000 0.635 19 A CB -0.509 18.727 19.000 0.394 0.000 0.810 19 A HN 0.620 nan 8.150 nan 0.000 0.446 20 F N 0.979 120.759 119.950 -0.282 0.000 2.113 20 F HA -0.093 4.407 4.527 -0.045 0.000 0.297 20 F C 2.154 177.744 175.800 -0.349 0.000 1.103 20 F CA 2.017 59.572 58.000 -0.742 0.000 1.248 20 F CB -0.402 38.373 39.000 -0.374 0.000 0.999 20 F HN 0.356 nan 8.300 nan 0.000 0.475 21 E N -0.400 119.705 120.200 -0.160 0.000 2.110 21 E HA -0.279 4.044 4.350 -0.045 0.000 0.193 21 E C 2.340 178.817 176.600 -0.205 0.000 0.988 21 E CA 1.406 57.687 56.400 -0.199 0.000 0.804 21 E CB -0.393 29.273 29.700 -0.056 0.000 0.745 21 E HN 0.666 nan 8.360 nan 0.000 0.458 22 Q N 1.023 120.739 119.800 -0.139 0.000 2.187 22 Q HA -0.134 4.179 4.340 -0.045 0.000 0.199 22 Q C 1.823 177.747 176.000 -0.127 0.000 0.957 22 Q CA 1.662 57.409 55.803 -0.095 0.000 0.857 22 Q CB -0.364 28.358 28.738 -0.027 0.000 0.929 22 Q HN 0.188 nan 8.270 nan 0.000 0.453 23 E N 0.228 120.309 120.200 -0.198 0.000 2.170 23 E HA -0.080 4.243 4.350 -0.045 0.000 0.191 23 E C 2.002 178.446 176.600 -0.259 0.000 0.981 23 E CA 2.056 58.347 56.400 -0.181 0.000 0.830 23 E CB 0.220 29.825 29.700 -0.159 0.000 0.775 23 E HN 0.720 nan 8.360 nan 0.000 0.470 24 T N -5.208 109.079 114.554 -0.446 0.000 2.964 24 T HA 0.332 4.655 4.350 -0.045 0.000 0.249 24 T C 1.600 176.103 174.700 -0.328 0.000 1.000 24 T CA 0.460 62.288 62.100 -0.452 0.000 0.992 24 T CB 0.468 68.837 68.868 -0.832 0.000 1.087 24 T HN 0.268 nan 8.240 nan 0.000 0.489 25 G N 1.829 110.444 108.800 -0.308 0.000 2.179 25 G HA2 -0.208 3.725 3.960 -0.045 0.000 0.260 25 G HA3 -0.208 3.725 3.960 -0.045 0.000 0.260 25 G C 0.010 174.799 174.900 -0.184 0.000 0.977 25 G CA 0.169 45.151 45.100 -0.196 0.000 0.641 25 G HN 0.683 nan 8.290 nan 0.000 0.533 26 I N 1.641 122.044 120.570 -0.277 0.000 2.352 26 I HA 0.534 4.677 4.170 -0.045 0.000 0.290 26 I C 1.017 177.092 176.117 -0.070 0.000 1.036 26 I CA 0.083 61.292 61.300 -0.151 0.000 1.336 26 I CB 0.929 38.862 38.000 -0.112 0.000 1.407 26 I HN 0.281 nan 8.210 nan 0.000 0.497 27 K N 6.004 126.386 120.400 -0.030 0.000 2.270 27 K HA 0.560 4.853 4.320 -0.045 0.000 0.276 27 K C -0.602 175.994 176.600 -0.007 0.000 1.023 27 K CA -0.336 55.942 56.287 -0.015 0.000 0.955 27 K CB 0.816 33.303 32.500 -0.022 0.000 0.975 27 K HN 0.445 nan 8.250 nan 0.000 0.471 28 V N 2.491 122.391 119.914 -0.024 0.000 2.417 28 V HA 0.435 4.528 4.120 -0.045 0.000 0.291 28 V C 0.091 176.145 176.094 -0.066 0.000 1.024 28 V CA -0.753 61.486 62.300 -0.102 0.000 0.861 28 V CB 1.942 33.648 31.823 -0.195 0.000 0.985 28 V HN 0.920 nan 8.190 nan 0.000 0.436 29 T N 6.572 121.089 114.554 -0.062 0.000 2.749 29 T HA 0.573 4.896 4.350 -0.045 0.000 0.287 29 T C -0.229 174.469 174.700 -0.003 0.000 0.970 29 T CA -0.222 61.867 62.100 -0.019 0.000 0.980 29 T CB 0.542 69.411 68.868 0.000 0.000 0.924 29 T HN 0.350 nan 8.240 nan 0.000 0.456 30 L N 3.201 124.434 121.223 0.016 0.000 2.276 30 L HA 0.508 4.821 4.340 -0.045 0.000 0.286 30 L C 1.002 177.909 176.870 0.061 0.000 1.061 30 L CA -0.684 54.188 54.840 0.053 0.000 0.807 30 L CB 0.385 42.480 42.059 0.059 0.000 1.177 30 L HN 0.799 nan 8.230 nan 0.000 0.429 31 N N 1.883 120.636 118.700 0.089 0.000 2.699 31 N HA 0.403 5.116 4.740 -0.045 0.000 0.232 31 N C -0.355 175.148 175.510 -0.012 0.000 1.027 31 N CA -0.531 52.516 53.050 -0.004 0.000 0.920 31 N CB 0.949 39.370 38.487 -0.110 0.000 1.148 31 N HN 0.580 nan 8.380 nan 0.000 0.509 32 S N 0.320 116.026 115.700 0.011 0.000 2.513 32 S HA 0.870 5.313 4.470 -0.045 0.000 0.276 32 S C 0.859 175.455 174.600 -0.007 0.000 1.254 32 S CA 0.037 58.260 58.200 0.038 0.000 1.053 32 S CB 1.174 64.406 63.200 0.053 0.000 0.958 32 S HN 1.099 nan 8.310 nan 0.000 0.491 33 G N 2.099 110.906 108.800 0.010 0.000 2.570 33 G HA2 0.381 4.314 3.960 -0.045 0.000 0.310 33 G HA3 0.381 4.314 3.960 -0.045 0.000 0.310 33 G C -1.741 173.169 174.900 0.017 0.000 1.266 33 G CA -0.857 44.236 45.100 -0.012 0.000 0.825 33 G HN 0.493 nan 8.290 nan 0.000 0.483 34 K N 0.727 121.131 120.400 0.007 0.000 2.249 34 K HA 0.343 4.636 4.320 -0.045 0.000 0.280 34 K C 1.098 177.736 176.600 0.063 0.000 1.033 34 K CA -0.201 56.098 56.287 0.021 0.000 0.946 34 K CB 1.572 34.075 32.500 0.006 0.000 1.005 34 K HN 0.311 nan 8.250 nan 0.000 0.469 35 S N 2.518 118.272 115.700 0.089 0.000 2.370 35 S HA -0.157 4.286 4.470 -0.045 0.000 0.226 35 S C 1.436 176.142 174.600 0.177 0.000 1.033 35 S CA 1.416 59.739 58.200 0.205 0.000 1.011 35 S CB -0.025 63.217 63.200 0.069 0.000 0.852 35 S HN 0.578 nan 8.310 nan 0.000 0.457 36 E N 0.607 120.851 120.200 0.073 0.000 2.150 36 E HA -0.145 4.178 4.350 -0.045 0.000 0.193 36 E C 2.797 179.412 176.600 0.025 0.000 0.985 36 E CA 1.215 57.643 56.400 0.046 0.000 0.814 36 E CB -0.321 29.392 29.700 0.023 0.000 0.752 36 E HN 0.668 nan 8.360 nan 0.000 0.466 37 Q N 1.021 120.828 119.800 0.012 0.000 2.049 37 Q HA -0.070 4.243 4.340 -0.045 0.000 0.198 37 Q C 2.106 178.079 176.000 -0.045 0.000 0.971 37 Q CA 1.208 57.002 55.803 -0.016 0.000 0.833 37 Q CB -0.949 27.774 28.738 -0.024 0.000 0.896 37 Q HN 0.272 nan 8.270 nan 0.000 0.434 38 L N 0.168 121.356 121.223 -0.058 0.000 2.083 38 L HA -0.099 4.214 4.340 -0.045 0.000 0.209 38 L C 3.012 179.740 176.870 -0.238 0.000 1.083 38 L CA 1.023 55.771 54.840 -0.153 0.000 0.752 38 L CB -0.433 41.546 42.059 -0.134 0.000 0.899 38 L HN 0.527 nan 8.230 nan 0.000 0.433 39 A N 0.229 122.940 122.820 -0.182 0.000 1.898 39 A HA -0.087 4.206 4.320 -0.045 0.000 0.216 39 A C 2.420 179.971 177.584 -0.054 0.000 1.181 39 A CA 1.581 53.538 52.037 -0.134 0.000 0.620 39 A CB -1.178 17.860 19.000 0.064 0.000 0.819 39 A HN 0.423 nan 8.150 nan 0.000 0.442 40 G N -0.841 107.943 108.800 -0.026 0.000 2.418 40 G HA2 -0.272 3.661 3.960 -0.045 0.000 0.217 40 G HA3 -0.272 3.661 3.960 -0.045 0.000 0.217 40 G C 1.630 176.524 174.900 -0.009 0.000 1.158 40 G CA 1.103 46.198 45.100 -0.009 0.000 0.771 40 G HN 0.626 nan 8.290 nan 0.000 0.545 41 Q N -0.293 119.497 119.800 -0.016 0.000 2.119 41 Q HA 0.037 4.350 4.340 -0.045 0.000 0.201 41 Q C 2.526 178.554 176.000 0.047 0.000 0.972 41 Q CA 0.776 56.587 55.803 0.014 0.000 0.847 41 Q CB -0.201 28.539 28.738 0.003 0.000 0.903 41 Q HN 0.502 nan 8.270 nan 0.000 0.433 42 L N 0.458 121.692 121.223 0.019 0.000 2.083 42 L HA -0.195 4.118 4.340 -0.045 0.000 0.209 42 L C 2.932 179.795 176.870 -0.011 0.000 1.083 42 L CA 1.698 56.526 54.840 -0.020 0.000 0.752 42 L CB -0.666 41.322 42.059 -0.118 0.000 0.899 42 L HN 0.235 nan 8.230 nan 0.000 0.433 43 K N -0.306 120.092 120.400 -0.002 0.000 2.057 43 K HA -0.172 4.120 4.320 -0.045 0.000 0.206 43 K C 2.014 178.620 176.600 0.010 0.000 1.050 43 K CA 1.455 57.748 56.287 0.010 0.000 0.935 43 K CB -0.608 31.902 32.500 0.016 0.000 0.715 43 K HN 0.291 nan 8.250 nan 0.000 0.439 44 E N 0.655 120.861 120.200 0.011 0.000 2.106 44 E HA -0.151 4.171 4.350 -0.045 0.000 0.192 44 E C 1.858 178.466 176.600 0.013 0.000 0.984 44 E CA 1.380 57.787 56.400 0.012 0.000 0.806 44 E CB 0.023 29.730 29.700 0.011 0.000 0.750 44 E HN 0.746 nan 8.360 nan 0.000 0.458 45 E N -0.338 119.872 120.200 0.017 0.000 2.216 45 E HA 0.004 4.327 4.350 -0.045 0.000 0.192 45 E C 1.361 177.964 176.600 0.004 0.000 0.988 45 E CA 0.382 56.792 56.400 0.017 0.000 0.834 45 E CB -0.134 29.586 29.700 0.032 0.000 0.772 45 E HN 0.370 nan 8.360 nan 0.000 0.479 46 G N 1.291 110.091 108.800 -0.000 0.000 2.685 46 G HA2 -0.554 3.379 3.960 -0.045 0.000 0.329 46 G HA3 -0.554 3.379 3.960 -0.045 0.000 0.329 46 G C 0.991 175.886 174.900 -0.009 0.000 1.271 46 G CA 1.191 46.290 45.100 -0.002 0.000 1.003 46 G HN 0.435 nan 8.290 nan 0.000 0.549 47 D N 0.208 120.606 120.400 -0.004 0.000 2.309 47 D HA 0.070 4.683 4.640 -0.045 0.000 0.212 47 D C 2.016 178.310 176.300 -0.010 0.000 0.968 47 D CA 2.034 56.031 54.000 -0.006 0.000 0.882 47 D CB -0.239 40.560 40.800 -0.002 0.000 0.918 47 D HN 0.453 nan 8.370 nan 0.000 0.503 48 K N -0.073 120.323 120.400 -0.007 0.000 2.372 48 K HA 0.105 4.398 4.320 -0.045 0.000 0.200 48 K C 0.811 177.406 176.600 -0.009 0.000 1.022 48 K CA -0.025 56.259 56.287 -0.005 0.000 1.125 48 K CB -0.006 32.496 32.500 0.002 0.000 0.855 48 K HN 0.335 nan 8.250 nan 0.000 0.524 49 T N 3.634 118.173 114.554 -0.025 0.000 2.928 49 T HA 0.077 4.400 4.350 -0.045 0.000 0.305 49 T C -1.564 173.095 174.700 -0.068 0.000 1.035 49 T CA -1.146 60.925 62.100 -0.049 0.000 1.145 49 T CB 0.812 69.614 68.868 -0.110 0.000 0.963 49 T HN 0.033 nan 8.240 nan 0.000 0.545 50 P HA 0.223 nan 4.420 nan 0.000 0.245 50 P C -0.046 177.175 177.300 -0.131 0.000 1.206 50 P CA -0.072 63.001 63.100 -0.045 0.000 0.781 50 P CB -0.015 31.704 31.700 0.032 0.000 0.994 51 A N 0.871 123.481 122.820 -0.349 0.000 2.450 51 A HA 0.139 4.432 4.320 -0.045 0.000 0.255 51 A C 0.994 178.429 177.584 -0.249 0.000 1.096 51 A CA -0.076 51.647 52.037 -0.525 0.000 0.778 51 A CB 0.143 18.404 19.000 -1.230 0.000 1.031 51 A HN -0.046 nan 8.150 nan 0.000 0.494 52 D N 1.054 121.366 120.400 -0.146 0.000 2.259 52 D HA 0.116 4.729 4.640 -0.045 0.000 0.216 52 D C 0.157 176.446 176.300 -0.019 0.000 0.961 52 D CA 1.296 55.253 54.000 -0.070 0.000 0.878 52 D CB 0.341 41.108 40.800 -0.055 0.000 1.009 52 D HN 0.290 nan 8.370 nan 0.000 0.490 53 V N 0.919 120.841 119.914 0.012 0.000 2.925 53 V HA 0.306 4.399 4.120 -0.045 0.000 0.311 53 V C -1.265 175.001 176.094 0.285 0.000 1.104 53 V CA -0.971 61.420 62.300 0.152 0.000 0.954 53 V CB 3.006 34.964 31.823 0.224 0.000 1.022 53 V HN -0.083 nan 8.190 nan 0.000 0.427 54 F N 4.549 124.618 119.950 0.198 0.000 2.402 54 F HA 0.622 5.123 4.527 -0.045 0.000 0.355 54 F C -1.161 174.918 175.800 0.465 0.000 1.123 54 F CA -1.739 56.453 58.000 0.319 0.000 1.021 54 F CB 1.126 40.329 39.000 0.339 0.000 1.160 54 F HN 0.524 nan 8.300 nan 0.000 0.451 55 Y N 5.180 125.632 120.300 0.252 0.000 2.328 55 Y HA 0.534 5.057 4.550 -0.045 0.000 0.333 55 Y C -0.549 175.253 175.900 -0.165 0.000 0.958 55 Y CA -0.380 57.772 58.100 0.088 0.000 1.167 55 Y CB 1.228 39.819 38.460 0.217 0.000 1.151 55 Y HN 0.681 nan 8.280 nan 0.000 0.470 56 T N 4.080 118.298 114.554 -0.560 0.000 2.906 56 T HA 0.216 4.539 4.350 -0.045 0.000 0.295 56 T C 0.507 174.883 174.700 -0.541 0.000 1.075 56 T CA -0.535 61.169 62.100 -0.659 0.000 1.005 56 T CB 1.228 69.429 68.868 -1.112 0.000 1.136 56 T HN 0.770 nan 8.240 nan 0.000 0.498 57 E N 2.788 122.754 120.200 -0.390 0.000 2.478 57 E HA 0.120 4.442 4.350 -0.045 0.000 0.194 57 E C -0.158 176.289 176.600 -0.255 0.000 1.045 57 E CA 0.361 56.587 56.400 -0.290 0.000 0.868 57 E CB 0.051 29.631 29.700 -0.199 0.000 0.885 57 E HN 0.527 nan 8.360 nan 0.000 0.505 58 L N 1.568 122.586 121.223 -0.343 0.000 2.441 58 L HA 0.228 4.541 4.340 -0.045 0.000 0.270 58 L C 0.958 177.515 176.870 -0.522 0.000 0.973 58 L CA -0.303 54.354 54.840 -0.305 0.000 0.842 58 L CB 2.141 44.067 42.059 -0.220 0.000 1.239 58 L HN -0.120 nan 8.230 nan 0.000 0.406 59 T N -1.660 112.627 114.554 -0.445 0.000 2.962 59 T HA -0.123 4.200 4.350 -0.045 0.000 0.270 59 T C 1.742 176.010 174.700 -0.720 0.000 1.088 59 T CA 0.925 62.597 62.100 -0.713 0.000 1.127 59 T CB 0.062 68.616 68.868 -0.523 0.000 0.883 59 T HN 0.605 nan 8.240 nan 0.000 0.493 60 A N 1.977 124.556 122.820 -0.401 0.000 1.986 60 A HA -0.106 4.187 4.320 -0.045 0.000 0.220 60 A C 2.554 179.977 177.584 -0.268 0.000 1.171 60 A CA 2.059 53.944 52.037 -0.254 0.000 0.640 60 A CB -1.579 17.344 19.000 -0.129 0.000 0.811 60 A HN 0.563 nan 8.150 nan 0.000 0.451 61 T N -0.350 113.971 114.554 -0.389 0.000 2.849 61 T HA -0.136 4.187 4.350 -0.045 0.000 0.270 61 T C 1.297 175.882 174.700 -0.191 0.000 1.066 61 T CA 1.521 63.448 62.100 -0.289 0.000 1.130 61 T CB -0.432 68.218 68.868 -0.363 0.000 0.864 61 T HN 0.462 nan 8.240 nan 0.000 0.481 62 F N 1.551 121.346 119.950 -0.258 0.000 2.325 62 F HA 0.274 4.774 4.527 -0.045 0.000 0.299 62 F C 2.551 178.281 175.800 -0.117 0.000 1.090 62 F CA -0.367 57.481 58.000 -0.253 0.000 1.392 62 F CB -1.252 37.287 39.000 -0.768 0.000 1.053 62 F HN 0.139 nan 8.300 nan 0.000 0.521 63 A N 0.106 122.952 122.820 0.044 0.000 1.892 63 A HA -0.304 3.989 4.320 -0.045 0.000 0.218 63 A C 1.972 179.631 177.584 0.125 0.000 1.188 63 A CA 2.384 54.493 52.037 0.121 0.000 0.631 63 A CB -1.123 17.923 19.000 0.077 0.000 0.822 63 A HN 0.359 nan 8.150 nan 0.000 0.447 64 D N -0.637 119.819 120.400 0.094 0.000 2.149 64 D HA -0.051 4.562 4.640 -0.045 0.000 0.201 64 D C 1.860 178.222 176.300 0.104 0.000 0.972 64 D CA 0.921 54.972 54.000 0.085 0.000 0.835 64 D CB -0.136 40.703 40.800 0.064 0.000 0.966 64 D HN 0.440 nan 8.370 nan 0.000 0.476 65 L N -0.329 120.979 121.223 0.142 0.000 2.093 65 L HA -0.103 4.210 4.340 -0.045 0.000 0.208 65 L C 2.531 179.489 176.870 0.148 0.000 1.085 65 L CA 0.977 55.909 54.840 0.153 0.000 0.755 65 L CB -0.632 41.567 42.059 0.233 0.000 0.904 65 L HN 0.075 nan 8.230 nan 0.000 0.435 66 S N 0.076 115.886 115.700 0.184 0.000 2.355 66 S HA -0.216 4.227 4.470 -0.045 0.000 0.222 66 S C 2.189 176.862 174.600 0.121 0.000 1.031 66 S CA 1.653 59.960 58.200 0.177 0.000 0.993 66 S CB -0.110 63.249 63.200 0.265 0.000 0.859 66 S HN 0.497 nan 8.310 nan 0.000 0.453 67 E N 0.395 120.663 120.200 0.114 0.000 2.204 67 E HA 0.174 4.497 4.350 -0.045 0.000 0.194 67 E C 1.900 178.538 176.600 0.064 0.000 0.989 67 E CA 1.306 57.755 56.400 0.081 0.000 0.824 67 E CB -1.059 28.687 29.700 0.076 0.000 0.756 67 E HN 0.780 nan 8.360 nan 0.000 0.477 68 A N -0.795 122.065 122.820 0.067 0.000 2.208 68 A HA 0.461 4.754 4.320 -0.045 0.000 0.209 68 A C 2.247 179.859 177.584 0.046 0.000 1.161 68 A CA 1.198 53.266 52.037 0.051 0.000 0.782 68 A CB -0.476 18.555 19.000 0.051 0.000 0.816 68 A HN 1.551 nan 8.150 nan 0.000 0.477 69 G N -1.176 107.656 108.800 0.053 0.000 2.147 69 G HA2 -0.227 3.706 3.960 -0.045 0.000 0.244 69 G HA3 -0.227 3.706 3.960 -0.045 0.000 0.244 69 G C 0.509 175.433 174.900 0.040 0.000 1.005 69 G CA 0.445 45.571 45.100 0.043 0.000 0.713 69 G HN 0.498 nan 8.290 nan 0.000 0.515 70 L N -0.746 120.509 121.223 0.053 0.000 2.607 70 L HA 0.424 4.737 4.340 -0.045 0.000 0.228 70 L C 1.136 178.035 176.870 0.049 0.000 1.123 70 L CA 0.134 55.001 54.840 0.045 0.000 0.890 70 L CB 0.101 42.190 42.059 0.049 0.000 1.103 70 L HN 0.200 nan 8.230 nan 0.000 0.468 71 L N -0.012 121.247 121.223 0.060 0.000 2.334 71 L HA 0.654 4.967 4.340 -0.045 0.000 0.276 71 L C 0.151 177.038 176.870 0.027 0.000 1.014 71 L CA -0.581 54.291 54.840 0.053 0.000 0.815 71 L CB 1.809 43.916 42.059 0.081 0.000 1.268 71 L HN -0.094 nan 8.230 nan 0.000 0.428 72 A N 3.497 126.325 122.820 0.012 0.000 2.304 72 A HA 0.733 5.026 4.320 -0.045 0.000 0.301 72 A C -2.454 175.122 177.584 -0.014 0.000 1.132 72 A CA -1.532 50.506 52.037 0.001 0.000 0.819 72 A CB 0.195 19.196 19.000 0.002 0.000 1.094 72 A HN 0.406 nan 8.150 nan 0.000 0.492 73 P HA 0.291 nan 4.420 nan 0.000 0.268 73 P C -0.465 176.811 177.300 -0.039 0.000 1.205 73 P CA 0.248 63.324 63.100 -0.040 0.000 0.771 73 P CB 0.366 32.045 31.700 -0.035 0.000 0.858 74 I N -1.656 118.878 120.570 -0.060 0.000 2.863 74 I HA 0.580 4.723 4.170 -0.045 0.000 0.311 74 I C 0.147 176.230 176.117 -0.056 0.000 1.026 74 I CA -1.218 60.052 61.300 -0.051 0.000 1.077 74 I CB 1.942 39.907 38.000 -0.058 0.000 1.262 74 I HN 0.150 nan 8.210 nan 0.000 0.461 75 S N 1.964 117.639 115.700 -0.042 0.000 2.549 75 S HA 0.204 4.647 4.470 -0.045 0.000 0.286 75 S C 1.239 175.805 174.600 -0.057 0.000 1.314 75 S CA 0.586 58.762 58.200 -0.040 0.000 1.062 75 S CB 0.924 64.110 63.200 -0.023 0.000 0.865 75 S HN 0.875 nan 8.310 nan 0.000 0.498 76 E N 3.717 123.883 120.200 -0.057 0.000 2.118 76 E HA -0.181 4.142 4.350 -0.045 0.000 0.195 76 E C 1.913 178.478 176.600 -0.058 0.000 0.992 76 E CA 1.642 58.002 56.400 -0.066 0.000 0.804 76 E CB -0.764 28.901 29.700 -0.058 0.000 0.741 76 E HN 0.844 nan 8.360 nan 0.000 0.458 77 Q N -0.173 119.601 119.800 -0.044 0.000 2.119 77 Q HA -0.073 4.240 4.340 -0.045 0.000 0.201 77 Q C 2.435 178.411 176.000 -0.040 0.000 0.972 77 Q CA 1.892 57.673 55.803 -0.037 0.000 0.847 77 Q CB -0.695 28.029 28.738 -0.024 0.000 0.903 77 Q HN 0.619 nan 8.270 nan 0.000 0.433 78 T N 1.716 116.245 114.554 -0.041 0.000 2.737 78 T HA -0.031 4.292 4.350 -0.045 0.000 0.265 78 T C 2.073 176.736 174.700 -0.062 0.000 1.038 78 T CA 0.747 62.820 62.100 -0.045 0.000 1.144 78 T CB -0.226 68.619 68.868 -0.038 0.000 0.866 78 T HN 0.161 nan 8.240 nan 0.000 0.434 79 I N 1.204 121.727 120.570 -0.079 0.000 2.194 79 I HA -0.224 3.919 4.170 -0.045 0.000 0.246 79 I C 2.734 178.796 176.117 -0.092 0.000 1.093 79 I CA 1.165 62.403 61.300 -0.104 0.000 1.355 79 I CB -0.289 37.626 38.000 -0.141 0.000 1.046 79 I HN 0.171 nan 8.210 nan 0.000 0.413 80 Q N 0.299 120.054 119.800 -0.076 0.000 2.364 80 Q HA -0.161 4.152 4.340 -0.045 0.000 0.207 80 Q C 2.118 178.085 176.000 -0.055 0.000 0.970 80 Q CA 0.947 56.711 55.803 -0.064 0.000 0.888 80 Q CB -0.214 28.492 28.738 -0.053 0.000 0.951 80 Q HN 0.600 nan 8.270 nan 0.000 0.469 81 Q N -0.400 119.368 119.800 -0.054 0.000 2.226 81 Q HA -0.080 4.233 4.340 -0.045 0.000 0.204 81 Q C 1.480 177.448 176.000 -0.053 0.000 0.975 81 Q CA 1.758 57.531 55.803 -0.049 0.000 0.866 81 Q CB -0.123 28.584 28.738 -0.052 0.000 0.915 81 Q HN 0.511 nan 8.270 nan 0.000 0.440 82 T N -3.929 110.587 114.554 -0.064 0.000 3.132 82 T HA 0.504 4.827 4.350 -0.045 0.000 0.274 82 T C 0.791 175.437 174.700 -0.090 0.000 1.011 82 T CA 0.168 62.224 62.100 -0.074 0.000 0.899 82 T CB 0.441 69.265 68.868 -0.073 0.000 1.089 82 T HN 0.131 nan 8.240 nan 0.000 0.543 83 A N 1.907 124.680 122.820 -0.078 0.000 3.033 83 A HA 0.320 4.613 4.320 -0.045 0.000 0.250 83 A C 0.748 178.304 177.584 -0.047 0.000 1.633 83 A CA -0.523 51.466 52.037 -0.081 0.000 1.290 83 A CB -0.559 18.391 19.000 -0.083 0.000 1.048 83 A HN 0.618 nan 8.150 nan 0.000 0.648 84 Q N 0.677 120.457 119.800 -0.033 0.000 2.479 84 Q HA 0.274 4.587 4.340 -0.045 0.000 0.267 84 Q C 0.745 176.786 176.000 0.069 0.000 1.071 84 Q CA 0.424 56.251 55.803 0.040 0.000 0.935 84 Q CB 0.268 29.073 28.738 0.112 0.000 1.295 84 Q HN 0.581 nan 8.270 nan 0.000 0.476 85 K N 0.554 121.007 120.400 0.088 0.000 2.484 85 K HA 0.278 4.571 4.320 -0.045 0.000 0.280 85 K C 0.997 177.683 176.600 0.144 0.000 1.013 85 K CA 0.513 56.843 56.287 0.073 0.000 1.029 85 K CB -0.517 32.008 32.500 0.041 0.000 0.902 85 K HN 0.882 nan 8.250 nan 0.000 0.481 86 G N 0.159 109.019 108.800 0.100 0.000 2.234 86 G HA2 -0.203 3.730 3.960 -0.045 0.000 0.235 86 G HA3 -0.203 3.730 3.960 -0.045 0.000 0.235 86 G C 0.330 175.293 174.900 0.105 0.000 0.997 86 G CA 0.042 45.230 45.100 0.147 0.000 0.623 86 G HN 1.278 nan 8.290 nan 0.000 0.514 87 V N 3.478 123.395 119.914 0.004 0.000 2.508 87 V HA 0.421 4.514 4.120 -0.045 0.000 0.281 87 V C -1.367 174.563 176.094 -0.273 0.000 1.041 87 V CA -1.063 61.077 62.300 -0.267 0.000 1.016 87 V CB 1.139 32.813 31.823 -0.248 0.000 0.984 87 V HN 0.207 nan 8.190 nan 0.000 0.478 88 P HA 0.236 nan 4.420 nan 0.000 0.268 88 P C -0.800 176.436 177.300 -0.107 0.000 1.204 88 P CA 0.100 63.121 63.100 -0.132 0.000 0.768 88 P CB 0.399 32.093 31.700 -0.009 0.000 0.842 89 L N 1.761 122.881 121.223 -0.171 0.000 2.346 89 L HA 0.620 4.933 4.340 -0.045 0.000 0.274 89 L C 0.464 176.970 176.870 -0.606 0.000 1.007 89 L CA -1.368 53.233 54.840 -0.398 0.000 0.818 89 L CB 1.834 43.734 42.059 -0.265 0.000 1.284 89 L HN 0.311 nan 8.230 nan 0.000 0.424 90 A N 4.115 126.219 122.820 -1.192 0.000 2.484 90 A HA 0.310 4.603 4.320 -0.045 0.000 0.268 90 A C -1.387 175.913 177.584 -0.474 0.000 1.114 90 A CA -1.012 50.325 52.037 -1.167 0.000 0.780 90 A CB -0.212 17.756 19.000 -1.721 0.000 1.061 90 A HN 0.620 nan 8.150 nan 0.000 0.505 91 P HA -0.157 nan 4.420 nan 0.000 0.218 91 P C 0.588 177.814 177.300 -0.123 0.000 1.148 91 P CA 1.421 64.447 63.100 -0.124 0.000 0.822 91 P CB 0.169 31.848 31.700 -0.035 0.000 0.784 92 K N -0.585 119.739 120.400 -0.126 0.000 2.410 92 K HA 0.105 4.398 4.320 -0.045 0.000 0.200 92 K C 0.162 176.674 176.600 -0.146 0.000 1.023 92 K CA -0.234 55.994 56.287 -0.098 0.000 1.149 92 K CB -0.021 32.457 32.500 -0.037 0.000 0.859 92 K HN -0.188 nan 8.250 nan 0.000 0.514 93 K N 1.714 121.969 120.400 -0.242 0.000 3.077 93 K HA -0.165 4.128 4.320 -0.045 0.000 0.264 93 K C -0.486 175.983 176.600 -0.219 0.000 1.008 93 K CA 1.285 57.419 56.287 -0.255 0.000 0.740 93 K CB -1.518 30.883 32.500 -0.164 0.000 1.273 93 K HN 0.498 nan 8.250 nan 0.000 0.477 94 D N -1.186 119.062 120.400 -0.253 0.000 2.571 94 D HA 0.118 4.731 4.640 -0.045 0.000 0.239 94 D C 0.176 176.438 176.300 -0.063 0.000 1.267 94 D CA -0.503 53.428 54.000 -0.115 0.000 0.823 94 D CB -0.242 40.549 40.800 -0.015 0.000 1.056 94 D HN 0.447 nan 8.370 nan 0.000 0.494 95 W N -0.608 120.557 121.300 -0.226 0.000 2.982 95 W HA 0.595 5.228 4.660 -0.045 0.000 0.344 95 W C -2.246 174.148 176.519 -0.208 0.000 1.215 95 W CA -1.286 55.829 57.345 -0.384 0.000 1.182 95 W CB 0.421 29.413 29.460 -0.781 0.000 1.437 95 W HN -0.169 nan 8.180 nan 0.000 0.570 96 I N 1.990 122.710 120.570 0.250 0.000 2.656 96 I HA 0.641 4.784 4.170 -0.045 0.000 0.292 96 I C -0.499 175.839 176.117 0.369 0.000 1.144 96 I CA -0.610 60.790 61.300 0.166 0.000 1.038 96 I CB 1.903 39.912 38.000 0.016 0.000 1.244 96 I HN 0.659 nan 8.210 nan 0.000 0.420 97 A N 6.940 129.949 122.820 0.316 0.000 2.401 97 A HA 0.546 4.839 4.320 -0.045 0.000 0.259 97 A C 0.030 177.674 177.584 0.100 0.000 1.103 97 A CA -0.174 52.006 52.037 0.238 0.000 0.789 97 A CB 0.617 19.700 19.000 0.138 0.000 1.035 97 A HN 0.893 nan 8.150 nan 0.000 0.491 98 L N 1.495 122.773 121.223 0.092 0.000 2.730 98 L HA 0.214 4.527 4.340 -0.045 0.000 0.236 98 L C 0.800 177.682 176.870 0.020 0.000 1.061 98 L CA 0.821 55.682 54.840 0.035 0.000 0.898 98 L CB 0.295 42.379 42.059 0.041 0.000 1.270 98 L HN 0.862 nan 8.230 nan 0.000 0.500 99 S N -1.355 114.372 115.700 0.046 0.000 2.643 99 S HA 0.803 5.246 4.470 -0.045 0.000 0.270 99 S C -0.689 173.941 174.600 0.051 0.000 1.166 99 S CA -0.236 57.985 58.200 0.035 0.000 0.815 99 S CB 1.928 65.126 63.200 -0.003 0.000 1.139 99 S HN 0.045 nan 8.310 nan 0.000 0.472 100 G N -0.117 108.713 108.800 0.051 0.000 2.672 100 G HA2 0.716 4.649 3.960 -0.045 0.000 0.292 100 G HA3 0.716 4.649 3.960 -0.045 0.000 0.292 100 G C -1.736 173.249 174.900 0.142 0.000 1.375 100 G CA -1.026 44.056 45.100 -0.029 0.000 0.890 100 G HN 0.743 nan 8.290 nan 0.000 0.476 101 R N -0.180 120.366 120.500 0.077 0.000 2.740 101 R HA 0.724 5.037 4.340 -0.045 0.000 0.282 101 R C -0.733 175.678 176.300 0.186 0.000 0.969 101 R CA -0.739 55.502 56.100 0.235 0.000 0.918 101 R CB 2.282 32.716 30.300 0.225 0.000 1.175 101 R HN 0.485 nan 8.270 nan 0.000 0.464 102 S N 1.277 117.158 115.700 0.302 0.000 2.482 102 S HA 0.407 4.850 4.470 -0.045 0.000 0.303 102 S C -0.364 174.316 174.600 0.133 0.000 1.091 102 S CA -0.911 57.397 58.200 0.180 0.000 1.057 102 S CB 0.796 64.145 63.200 0.248 0.000 1.031 102 S HN 0.369 nan 8.310 nan 0.000 0.485 103 R N 1.857 122.387 120.500 0.050 0.000 2.734 103 R HA 0.402 4.715 4.340 -0.045 0.000 0.266 103 R C -0.245 176.000 176.300 -0.091 0.000 1.044 103 R CA -0.091 56.008 56.100 -0.002 0.000 1.128 103 R CB 0.383 30.671 30.300 -0.021 0.000 1.010 103 R HN 0.477 nan 8.270 nan 0.000 0.461 104 V N 1.259 121.073 119.914 -0.167 0.000 3.216 104 V HA 0.320 4.413 4.120 -0.045 0.000 0.302 104 V C -1.206 174.719 176.094 -0.281 0.000 1.286 104 V CA -0.836 61.243 62.300 -0.368 0.000 1.048 104 V CB 2.920 34.423 31.823 -0.532 0.000 1.081 104 V HN 0.394 nan 8.190 nan 0.000 0.442 105 V N 3.984 123.716 119.914 -0.303 0.000 2.370 105 V HA 0.503 4.596 4.120 -0.045 0.000 0.279 105 V C -0.057 175.955 176.094 -0.138 0.000 1.029 105 V CA -0.470 61.687 62.300 -0.239 0.000 0.870 105 V CB 1.486 33.153 31.823 -0.261 0.000 0.984 105 V HN 0.659 nan 8.190 nan 0.000 0.451 106 V N 7.719 127.560 119.914 -0.121 0.000 2.481 106 V HA 0.729 4.822 4.120 -0.045 0.000 0.286 106 V C -0.881 175.247 176.094 0.056 0.000 1.042 106 V CA -0.208 62.033 62.300 -0.098 0.000 0.928 106 V CB 1.414 33.172 31.823 -0.107 0.000 0.986 106 V HN 0.873 nan 8.190 nan 0.000 0.462 107 Y N 2.827 123.087 120.300 -0.066 0.000 2.588 107 Y HA 0.645 5.171 4.550 -0.039 0.000 0.343 107 Y C -0.826 175.112 175.900 0.063 0.000 1.065 107 Y CA -1.779 56.337 58.100 0.027 0.000 1.038 107 Y CB 1.317 39.821 38.460 0.073 0.000 1.297 107 Y HN 0.551 nan 8.280 nan 0.000 0.467 108 D N 1.852 122.349 120.400 0.160 0.000 2.352 108 D HA 0.054 4.667 4.640 -0.045 0.000 0.245 108 D C 0.817 177.262 176.300 0.242 0.000 1.224 108 D CA 0.045 54.118 54.000 0.121 0.000 0.879 108 D CB 0.139 41.027 40.800 0.147 0.000 1.057 108 D HN 0.941 nan 8.370 nan 0.000 0.491 109 H N 0.647 119.687 119.070 -0.050 0.000 2.559 109 H HA -0.037 4.493 4.556 -0.044 0.000 0.273 109 H C 1.205 176.597 175.328 0.107 0.000 1.000 109 H CA 1.008 57.102 56.048 0.076 0.000 1.195 109 H CB 0.259 29.998 29.762 -0.039 0.000 1.368 109 H HN 0.313 nan 8.280 nan 0.000 0.592 110 T N -2.065 112.573 114.554 0.138 0.000 3.081 110 T HA 0.125 4.448 4.350 -0.045 0.000 0.255 110 T C 1.528 176.256 174.700 0.045 0.000 1.113 110 T CA 0.166 62.264 62.100 -0.003 0.000 1.082 110 T CB 0.154 69.044 68.868 0.037 0.000 0.939 110 T HN 0.401 nan 8.240 nan 0.000 0.506 111 K N -0.179 120.285 120.400 0.107 0.000 2.387 111 K HA 0.436 4.729 4.320 -0.045 0.000 0.197 111 K C 0.203 176.864 176.600 0.102 0.000 1.127 111 K CA 0.194 56.536 56.287 0.091 0.000 0.950 111 K CB 0.604 33.165 32.500 0.102 0.000 1.017 111 K HN 0.289 nan 8.250 nan 0.000 0.519 112 L N 0.360 121.695 121.223 0.187 0.000 2.350 112 L HA 0.383 4.696 4.340 -0.045 0.000 0.260 112 L C -0.124 176.880 176.870 0.224 0.000 1.015 112 L CA -0.896 54.045 54.840 0.169 0.000 0.821 112 L CB 2.035 44.212 42.059 0.197 0.000 1.370 112 L HN 0.002 nan 8.230 nan 0.000 0.416 113 S N -1.338 114.410 115.700 0.081 0.000 2.806 113 S HA 0.379 4.822 4.470 -0.045 0.000 0.315 113 S C 0.418 174.928 174.600 -0.150 0.000 1.127 113 S CA -0.768 57.479 58.200 0.078 0.000 0.918 113 S CB 1.569 64.806 63.200 0.063 0.000 1.240 113 S HN 0.666 nan 8.310 nan 0.000 0.552 114 E N 0.374 120.515 120.200 -0.098 0.000 2.268 114 E HA -0.077 4.246 4.350 -0.045 0.000 0.195 114 E C 2.305 178.801 176.600 -0.174 0.000 0.995 114 E CA 1.057 57.342 56.400 -0.193 0.000 0.836 114 E CB -0.493 29.230 29.700 0.037 0.000 0.763 114 E HN 0.761 nan 8.360 nan 0.000 0.491 115 K N 1.534 121.880 120.400 -0.090 0.000 2.152 115 K HA -0.173 4.120 4.320 -0.045 0.000 0.206 115 K C 1.459 177.994 176.600 -0.108 0.000 1.048 115 K CA 1.742 57.984 56.287 -0.075 0.000 0.933 115 K CB -0.508 31.967 32.500 -0.041 0.000 0.721 115 K HN 0.084 nan 8.250 nan 0.000 0.447 116 D N -0.478 119.844 120.400 -0.131 0.000 2.349 116 D HA 0.046 4.659 4.640 -0.045 0.000 0.215 116 D C 0.509 176.777 176.300 -0.053 0.000 1.016 116 D CA 0.142 54.079 54.000 -0.106 0.000 0.870 116 D CB 0.082 40.831 40.800 -0.085 0.000 0.917 116 D HN 0.336 nan 8.370 nan 0.000 0.524 117 M N 0.885 120.342 119.600 -0.239 0.000 2.197 117 M HA 0.163 4.616 4.480 -0.045 0.000 0.305 117 M C 0.695 176.809 176.300 -0.310 0.000 1.162 117 M CA 0.120 55.191 55.300 -0.382 0.000 1.099 117 M CB 0.771 32.631 32.600 -1.233 0.000 1.430 117 M HN -0.222 nan 8.290 nan 0.000 0.481 118 E N 0.605 120.593 120.200 -0.354 0.000 2.235 118 E HA 0.371 4.694 4.350 -0.045 0.000 0.265 118 E C 0.686 177.279 176.600 -0.012 0.000 0.940 118 E CA -0.237 55.997 56.400 -0.276 0.000 0.819 118 E CB 0.972 30.280 29.700 -0.654 0.000 1.206 118 E HN 0.610 nan 8.360 nan 0.000 0.409 119 K N 1.129 121.511 120.400 -0.031 0.000 2.057 119 K HA -0.032 4.261 4.320 -0.045 0.000 0.206 119 K C 1.358 177.961 176.600 0.006 0.000 1.050 119 K CA 1.525 57.800 56.287 -0.019 0.000 0.935 119 K CB 0.063 32.514 32.500 -0.082 0.000 0.715 119 K HN 0.303 nan 8.250 nan 0.000 0.439 120 S N -1.471 114.233 115.700 0.007 0.000 2.566 120 S HA 0.410 4.853 4.470 -0.045 0.000 0.298 120 S C 0.861 175.532 174.600 0.118 0.000 1.083 120 S CA -0.100 58.117 58.200 0.029 0.000 0.978 120 S CB 1.836 65.026 63.200 -0.017 0.000 1.073 120 S HN 0.348 nan 8.310 nan 0.000 0.491 121 V N 5.344 125.333 119.914 0.125 0.000 2.594 121 V HA -0.071 4.022 4.120 -0.045 0.000 0.253 121 V C 1.904 178.164 176.094 0.276 0.000 1.069 121 V CA 1.926 64.367 62.300 0.235 0.000 1.082 121 V CB -0.767 31.048 31.823 -0.014 0.000 0.680 121 V HN 0.868 nan 8.190 nan 0.000 0.469 122 L N -0.210 121.043 121.223 0.051 0.000 2.127 122 L HA -0.172 4.141 4.340 -0.045 0.000 0.211 122 L C 2.135 179.158 176.870 0.255 0.000 1.089 122 L CA 1.824 56.745 54.840 0.135 0.000 0.757 122 L CB -0.650 41.413 42.059 0.007 0.000 0.899 122 L HN 0.375 nan 8.230 nan 0.000 0.434 123 D N -1.316 119.151 120.400 0.111 0.000 2.347 123 D HA -0.113 4.500 4.640 -0.045 0.000 0.213 123 D C 1.831 178.106 176.300 -0.040 0.000 0.985 123 D CA 0.821 54.831 54.000 0.016 0.000 0.879 123 D CB 0.049 40.797 40.800 -0.087 0.000 0.919 123 D HN 0.362 nan 8.370 nan 0.000 0.526 124 Y N 1.061 121.352 120.300 -0.015 0.000 2.509 124 Y HA 0.066 4.590 4.550 -0.044 0.000 0.293 124 Y C 2.015 177.839 175.900 -0.126 0.000 1.133 124 Y CA 0.428 58.314 58.100 -0.356 0.000 1.283 124 Y CB -0.020 38.146 38.460 -0.489 0.000 1.001 124 Y HN -0.105 nan 8.280 nan 0.000 0.555 125 A N 0.434 123.329 122.820 0.126 0.000 2.734 125 A HA 0.264 4.557 4.320 -0.045 0.000 0.279 125 A C 0.571 178.190 177.584 0.059 0.000 1.386 125 A CA 0.168 52.192 52.037 -0.022 0.000 0.987 125 A CB -1.226 17.631 19.000 -0.239 0.000 1.041 125 A HN 0.236 nan 8.150 nan 0.000 0.569 126 T N -5.019 109.631 114.554 0.161 0.000 2.942 126 T HA 0.548 4.871 4.350 -0.045 0.000 0.289 126 T C -2.304 172.482 174.700 0.144 0.000 1.044 126 T CA -1.914 60.269 62.100 0.139 0.000 1.023 126 T CB 1.565 70.518 68.868 0.142 0.000 1.123 126 T HN -0.097 nan 8.240 nan 0.000 0.512 127 P HA -0.096 nan 4.420 nan 0.000 0.218 127 P C 1.436 178.736 177.300 -0.000 0.000 1.146 127 P CA 0.955 64.076 63.100 0.035 0.000 0.813 127 P CB 0.080 31.784 31.700 0.008 0.000 0.778 128 K N -0.948 119.429 120.400 -0.039 0.000 2.113 128 K HA -0.171 4.122 4.320 -0.045 0.000 0.208 128 K C 0.960 177.342 176.600 -0.363 0.000 1.047 128 K CA 1.451 57.600 56.287 -0.230 0.000 0.928 128 K CB -0.508 31.797 32.500 -0.324 0.000 0.716 128 K HN 0.177 nan 8.250 nan 0.000 0.446 129 W N 2.169 123.472 121.300 0.005 0.000 3.388 129 W HA 0.214 4.860 4.660 -0.022 0.000 0.324 129 W C -0.064 176.475 176.519 0.033 0.000 1.250 129 W CA -0.619 56.749 57.345 0.039 0.000 1.809 129 W CB 0.315 29.826 29.460 0.085 0.000 1.083 129 W HN -0.091 nan 8.180 nan 0.000 0.685 130 K N 0.903 121.384 120.400 0.136 0.000 2.453 130 K HA 0.183 4.476 4.320 -0.045 0.000 0.280 130 K C 1.314 177.966 176.600 0.087 0.000 1.045 130 K CA 1.202 57.545 56.287 0.093 0.000 1.059 130 K CB 0.065 32.587 32.500 0.037 0.000 0.901 130 K HN 0.279 nan 8.250 nan 0.000 0.475 131 G N 3.795 112.654 108.800 0.099 0.000 2.168 131 G HA2 -0.296 3.637 3.960 -0.045 0.000 0.263 131 G HA3 -0.296 3.637 3.960 -0.045 0.000 0.263 131 G C 0.426 175.407 174.900 0.135 0.000 0.977 131 G CA 0.760 45.913 45.100 0.087 0.000 0.659 131 G HN 0.736 nan 8.290 nan 0.000 0.533 132 K N -1.254 119.279 120.400 0.222 0.000 2.477 132 K HA 0.410 4.703 4.320 -0.045 0.000 0.208 132 K C -0.248 176.633 176.600 0.468 0.000 1.117 132 K CA -0.306 56.173 56.287 0.319 0.000 1.039 132 K CB 1.180 33.852 32.500 0.286 0.000 0.937 132 K HN 0.321 nan 8.250 nan 0.000 0.570 133 I N 0.904 121.692 120.570 0.363 0.000 2.439 133 I HA 0.324 4.467 4.170 -0.045 0.000 0.285 133 I C -0.360 175.892 176.117 0.225 0.000 1.021 133 I CA -0.586 60.852 61.300 0.229 0.000 1.091 133 I CB 1.331 39.383 38.000 0.085 0.000 1.242 133 I HN 0.042 nan 8.210 nan 0.000 0.439 134 G N 6.921 115.859 108.800 0.230 0.000 2.432 134 G HA2 0.433 4.366 3.960 -0.045 0.000 0.257 134 G HA3 0.433 4.366 3.960 -0.045 0.000 0.257 134 G C -1.318 173.733 174.900 0.251 0.000 1.238 134 G CA -0.105 45.186 45.100 0.317 0.000 0.838 134 G HN 0.704 nan 8.290 nan 0.000 0.547 135 Y N -0.981 119.342 120.300 0.038 0.000 2.625 135 Y HA 0.667 5.189 4.550 -0.047 0.000 0.338 135 Y C -1.046 174.754 175.900 -0.165 0.000 1.123 135 Y CA -1.832 56.229 58.100 -0.065 0.000 1.046 135 Y CB 1.583 39.967 38.460 -0.126 0.000 1.299 135 Y HN 0.358 nan 8.280 nan 0.000 0.464 136 V N 2.593 122.353 119.914 -0.258 0.000 2.320 136 V HA 0.181 4.274 4.120 -0.045 0.000 0.268 136 V C 0.696 176.421 176.094 -0.614 0.000 1.021 136 V CA 0.099 62.188 62.300 -0.353 0.000 0.813 136 V CB 0.307 32.040 31.823 -0.149 0.000 1.054 136 V HN 1.021 nan 8.190 nan 0.000 0.444 137 S N 1.754 117.038 115.700 -0.693 0.000 2.447 137 S HA -0.159 4.284 4.470 -0.045 0.000 0.233 137 S C 1.722 176.159 174.600 -0.272 0.000 1.006 137 S CA 1.425 59.165 58.200 -0.766 0.000 0.957 137 S CB -0.357 62.665 63.200 -0.297 0.000 0.773 137 S HN 0.856 nan 8.310 nan 0.000 0.507 138 T N -0.388 114.063 114.554 -0.171 0.000 3.129 138 T HA 0.214 4.537 4.350 -0.045 0.000 0.251 138 T C 0.730 175.445 174.700 0.025 0.000 1.117 138 T CA 0.217 62.293 62.100 -0.040 0.000 1.034 138 T CB -0.293 68.547 68.868 -0.048 0.000 0.968 138 T HN 0.405 nan 8.240 nan 0.000 0.526 139 S N 0.218 115.944 115.700 0.044 0.000 2.565 139 S HA 0.529 4.972 4.470 -0.045 0.000 0.274 139 S C 1.757 176.473 174.600 0.194 0.000 1.309 139 S CA -0.168 58.104 58.200 0.121 0.000 1.043 139 S CB 0.966 64.245 63.200 0.131 0.000 0.939 139 S HN 0.335 nan 8.310 nan 0.000 0.504 140 G N 2.879 111.773 108.800 0.156 0.000 2.421 140 G HA2 -0.084 3.849 3.960 -0.045 0.000 0.216 140 G HA3 -0.084 3.849 3.960 -0.045 0.000 0.216 140 G C 1.568 176.562 174.900 0.156 0.000 1.171 140 G CA 0.777 45.960 45.100 0.138 0.000 0.775 140 G HN 1.108 nan 8.290 nan 0.000 0.543 141 A N 0.092 123.020 122.820 0.179 0.000 1.969 141 A HA 0.124 4.417 4.320 -0.045 0.000 0.218 141 A C 2.130 179.823 177.584 0.181 0.000 1.169 141 A CA 1.395 53.529 52.037 0.162 0.000 0.635 141 A CB -0.483 18.626 19.000 0.182 0.000 0.810 141 A HN 0.406 nan 8.150 nan 0.000 0.445 142 F N 0.015 120.029 119.950 0.106 0.000 2.134 142 F HA -0.150 4.349 4.527 -0.047 0.000 0.299 142 F C 1.813 177.693 175.800 0.132 0.000 1.097 142 F CA 1.750 59.835 58.000 0.142 0.000 1.264 142 F CB -0.173 38.918 39.000 0.153 0.000 1.001 142 F HN 0.213 nan 8.300 nan 0.000 0.479 143 L N 0.667 122.033 121.223 0.239 0.000 2.046 143 L HA -0.165 4.148 4.340 -0.045 0.000 0.208 143 L C 2.322 179.199 176.870 0.013 0.000 1.077 143 L CA 1.749 56.661 54.840 0.121 0.000 0.747 143 L CB -0.898 41.251 42.059 0.149 0.000 0.896 143 L HN 0.067 nan 8.230 nan 0.000 0.432 144 E N -0.605 119.610 120.200 0.025 0.000 2.118 144 E HA -0.300 4.023 4.350 -0.045 0.000 0.195 144 E C 2.094 178.654 176.600 -0.066 0.000 0.992 144 E CA 1.327 57.724 56.400 -0.006 0.000 0.804 144 E CB -0.193 29.516 29.700 0.015 0.000 0.741 144 E HN 0.568 nan 8.360 nan 0.000 0.458 145 Q N 0.830 120.560 119.800 -0.118 0.000 2.084 145 Q HA -0.109 4.204 4.340 -0.045 0.000 0.202 145 Q C 2.163 177.981 176.000 -0.302 0.000 0.978 145 Q CA 1.393 57.057 55.803 -0.232 0.000 0.844 145 Q CB -0.231 28.335 28.738 -0.288 0.000 0.898 145 Q HN 0.105 nan 8.270 nan 0.000 0.426 146 V N -0.540 119.209 119.914 -0.276 0.000 2.343 146 V HA -0.224 3.869 4.120 -0.045 0.000 0.247 146 V C 2.289 178.315 176.094 -0.114 0.000 1.051 146 V CA 1.536 63.721 62.300 -0.191 0.000 1.036 146 V CB -0.626 31.128 31.823 -0.114 0.000 0.654 146 V HN 0.256 nan 8.190 nan 0.000 0.451 147 V N 0.479 120.351 119.914 -0.070 0.000 2.287 147 V HA -0.294 3.799 4.120 -0.045 0.000 0.248 147 V C 2.746 178.817 176.094 -0.039 0.000 1.053 147 V CA 2.179 64.466 62.300 -0.022 0.000 1.027 147 V CB -1.196 30.629 31.823 0.003 0.000 0.646 147 V HN 0.566 nan 8.190 nan 0.000 0.447 148 A N -0.457 122.319 122.820 -0.074 0.000 1.902 148 A HA -0.171 4.122 4.320 -0.045 0.000 0.217 148 A C 2.234 179.751 177.584 -0.112 0.000 1.181 148 A CA 1.862 53.851 52.037 -0.081 0.000 0.623 148 A CB -0.542 18.400 19.000 -0.097 0.000 0.818 148 A HN 0.503 nan 8.150 nan 0.000 0.443 149 L N -0.781 120.334 121.223 -0.179 0.000 2.046 149 L HA -0.166 4.146 4.340 -0.045 0.000 0.208 149 L C 2.910 179.721 176.870 -0.099 0.000 1.077 149 L CA 1.493 56.215 54.840 -0.197 0.000 0.747 149 L CB -0.464 41.405 42.059 -0.316 0.000 0.896 149 L HN 0.340 nan 8.230 nan 0.000 0.432 150 S N -0.344 115.322 115.700 -0.057 0.000 2.370 150 S HA -0.201 4.242 4.470 -0.045 0.000 0.226 150 S C 1.951 176.558 174.600 0.012 0.000 1.033 150 S CA 1.394 59.597 58.200 0.006 0.000 1.011 150 S CB -0.077 63.160 63.200 0.062 0.000 0.852 150 S HN 0.341 nan 8.310 nan 0.000 0.457 151 K N 0.346 120.745 120.400 -0.000 0.000 2.057 151 K HA 0.063 4.356 4.320 -0.045 0.000 0.206 151 K C 2.099 178.694 176.600 -0.010 0.000 1.050 151 K CA 1.206 57.495 56.287 0.002 0.000 0.935 151 K CB -0.166 32.336 32.500 0.004 0.000 0.715 151 K HN 0.363 nan 8.250 nan 0.000 0.439 152 M N -0.013 119.569 119.600 -0.029 0.000 2.394 152 M HA -0.024 4.429 4.480 -0.045 0.000 0.266 152 M C 1.272 177.553 176.300 -0.032 0.000 1.098 152 M CA 1.140 56.420 55.300 -0.033 0.000 1.149 152 M CB 0.462 33.031 32.600 -0.051 0.000 1.369 152 M HN -0.116 nan 8.290 nan 0.000 0.450 153 K N -0.213 120.164 120.400 -0.039 0.000 2.440 153 K HA 0.385 4.678 4.320 -0.045 0.000 0.207 153 K C 0.443 177.035 176.600 -0.014 0.000 1.112 153 K CA 0.565 56.832 56.287 -0.033 0.000 1.036 153 K CB 1.316 33.783 32.500 -0.056 0.000 0.935 153 K HN 0.351 nan 8.250 nan 0.000 0.564 154 G N 2.020 110.817 108.800 -0.004 0.000 2.699 154 G HA2 -0.194 3.739 3.960 -0.045 0.000 0.686 154 G HA3 -0.194 3.739 3.960 -0.045 0.000 0.686 154 G C -0.240 174.677 174.900 0.029 0.000 1.301 154 G CA -0.260 44.851 45.100 0.018 0.000 0.816 154 G HN -0.019 nan 8.290 nan 0.000 0.595 155 D N 0.191 120.626 120.400 0.059 0.000 2.178 155 D HA -0.049 4.564 4.640 -0.045 0.000 0.201 155 D C 2.474 178.799 176.300 0.042 0.000 0.980 155 D CA 1.335 55.375 54.000 0.067 0.000 0.842 155 D CB 0.096 40.971 40.800 0.125 0.000 0.948 155 D HN 0.373 nan 8.370 nan 0.000 0.472 156 K N 0.350 120.774 120.400 0.039 0.000 2.057 156 K HA -0.005 4.288 4.320 -0.045 0.000 0.206 156 K C 2.253 178.876 176.600 0.039 0.000 1.050 156 K CA 0.284 56.592 56.287 0.035 0.000 0.935 156 K CB -0.861 31.657 32.500 0.030 0.000 0.715 156 K HN 0.115 nan 8.250 nan 0.000 0.439 157 V N 1.854 121.786 119.914 0.031 0.000 2.343 157 V HA -0.219 3.874 4.120 -0.045 0.000 0.247 157 V C 2.483 178.613 176.094 0.059 0.000 1.051 157 V CA 1.932 64.253 62.300 0.034 0.000 1.036 157 V CB -0.834 30.990 31.823 0.001 0.000 0.654 157 V HN 0.284 nan 8.190 nan 0.000 0.451 158 A N -0.171 122.670 122.820 0.035 0.000 1.877 158 A HA -0.207 4.086 4.320 -0.045 0.000 0.216 158 A C 2.166 179.827 177.584 0.128 0.000 1.186 158 A CA 2.136 54.206 52.037 0.056 0.000 0.620 158 A CB -0.629 18.371 19.000 0.001 0.000 0.822 158 A HN 0.446 nan 8.150 nan 0.000 0.443 159 L N 0.546 121.812 121.223 0.071 0.000 2.046 159 L HA -0.163 4.150 4.340 -0.045 0.000 0.208 159 L C 1.999 178.914 176.870 0.074 0.000 1.077 159 L CA 2.571 57.447 54.840 0.059 0.000 0.747 159 L CB -0.885 41.191 42.059 0.028 0.000 0.896 159 L HN 0.521 nan 8.230 nan 0.000 0.432 160 N N -1.427 117.325 118.700 0.086 0.000 2.166 160 N HA -0.294 4.419 4.740 -0.045 0.000 0.186 160 N C 1.704 177.286 175.510 0.120 0.000 1.019 160 N CA 1.685 54.784 53.050 0.082 0.000 0.856 160 N CB -0.480 38.053 38.487 0.077 0.000 0.993 160 N HN 0.544 nan 8.380 nan 0.000 0.426 161 W N 0.868 122.146 121.300 -0.036 0.000 2.355 161 W HA 0.006 4.637 4.660 -0.049 0.000 0.309 161 W C 1.741 178.225 176.519 -0.059 0.000 1.206 161 W CA 1.173 58.491 57.345 -0.046 0.000 1.284 161 W CB -0.473 28.951 29.460 -0.061 0.000 1.145 161 W HN 0.081 nan 8.180 nan 0.000 0.502 162 L N 0.537 121.779 121.223 0.031 0.000 2.046 162 L HA -0.229 4.084 4.340 -0.045 0.000 0.208 162 L C 2.533 179.291 176.870 -0.187 0.000 1.077 162 L CA 1.674 56.429 54.840 -0.142 0.000 0.747 162 L CB -0.894 41.188 42.059 0.038 0.000 0.896 162 L HN -0.099 nan 8.230 nan 0.000 0.432 163 K N -0.031 120.316 120.400 -0.089 0.000 2.097 163 K HA -0.123 4.170 4.320 -0.045 0.000 0.206 163 K C 2.141 178.669 176.600 -0.120 0.000 1.049 163 K CA 1.275 57.514 56.287 -0.080 0.000 0.933 163 K CB -0.478 32.005 32.500 -0.029 0.000 0.717 163 K HN 0.409 nan 8.250 nan 0.000 0.442 164 G N 1.413 110.130 108.800 -0.139 0.000 2.422 164 G HA2 -0.222 3.711 3.960 -0.045 0.000 0.218 164 G HA3 -0.222 3.711 3.960 -0.045 0.000 0.218 164 G C 1.470 176.216 174.900 -0.257 0.000 1.146 164 G CA 0.537 45.547 45.100 -0.150 0.000 0.769 164 G HN 0.101 nan 8.290 nan 0.000 0.547 165 L N -0.122 120.814 121.223 -0.479 0.000 2.093 165 L HA 0.007 4.320 4.340 -0.045 0.000 0.208 165 L C 2.758 179.335 176.870 -0.488 0.000 1.085 165 L CA 1.280 55.707 54.840 -0.688 0.000 0.755 165 L CB -0.254 41.064 42.059 -1.236 0.000 0.904 165 L HN 0.176 nan 8.230 nan 0.000 0.435 166 K N 0.866 121.078 120.400 -0.313 0.000 2.057 166 K HA -0.241 4.052 4.320 -0.045 0.000 0.207 166 K C 1.964 178.529 176.600 -0.058 0.000 1.049 166 K CA 1.724 57.943 56.287 -0.114 0.000 0.931 166 K CB -0.130 32.324 32.500 -0.076 0.000 0.714 166 K HN 0.290 nan 8.250 nan 0.000 0.440 167 E N -0.740 119.416 120.200 -0.073 0.000 2.072 167 E HA -0.108 4.215 4.350 -0.045 0.000 0.190 167 E C 1.106 177.698 176.600 -0.015 0.000 0.982 167 E CA 1.072 57.451 56.400 -0.035 0.000 0.803 167 E CB 0.092 29.773 29.700 -0.031 0.000 0.755 167 E HN 0.342 nan 8.360 nan 0.000 0.453 168 N N -0.394 118.292 118.700 -0.024 0.000 2.407 168 N HA 0.066 4.779 4.740 -0.045 0.000 0.182 168 N C 0.498 176.050 175.510 0.071 0.000 1.079 168 N CA 0.522 53.591 53.050 0.031 0.000 0.882 168 N CB 0.822 39.343 38.487 0.057 0.000 1.106 168 N HN 0.029 nan 8.380 nan 0.000 0.461 169 G N 0.615 109.446 108.800 0.051 0.000 2.562 169 G HA2 0.324 4.257 3.960 -0.045 0.000 0.275 169 G HA3 0.324 4.257 3.960 -0.045 0.000 0.275 169 G C -0.346 174.686 174.900 0.220 0.000 1.196 169 G CA -0.263 44.955 45.100 0.198 0.000 0.908 169 G HN -0.046 nan 8.290 nan 0.000 0.524 170 K N 0.102 120.576 120.400 0.124 0.000 2.265 170 K HA 0.284 4.577 4.320 -0.045 0.000 0.267 170 K C -0.871 175.345 176.600 -0.640 0.000 0.994 170 K CA -0.684 55.477 56.287 -0.211 0.000 0.860 170 K CB 1.834 34.201 32.500 -0.221 0.000 1.099 170 K HN 0.265 nan 8.250 nan 0.000 0.448 171 L N 4.557 125.303 121.223 -0.796 0.000 2.360 171 L HA 0.244 4.557 4.340 -0.045 0.000 0.276 171 L C -1.410 174.888 176.870 -0.953 0.000 1.121 171 L CA 0.330 54.536 54.840 -1.056 0.000 0.845 171 L CB -0.003 41.645 42.059 -0.686 0.000 1.143 171 L HN 0.403 nan 8.230 nan 0.000 0.452 172 Y N 3.327 123.343 120.300 -0.473 0.000 2.485 172 Y HA 0.569 5.090 4.550 -0.047 0.000 0.345 172 Y C 0.935 176.674 175.900 -0.268 0.000 0.998 172 Y CA -0.280 57.644 58.100 -0.294 0.000 1.059 172 Y CB 1.920 40.236 38.460 -0.240 0.000 1.234 172 Y HN 0.685 nan 8.280 nan 0.000 0.461 173 A N 2.138 124.947 122.820 -0.019 0.000 1.968 173 A HA 0.076 4.369 4.320 -0.045 0.000 0.217 173 A C 0.359 177.906 177.584 -0.060 0.000 1.169 173 A CA 1.195 53.194 52.037 -0.062 0.000 0.638 173 A CB -0.131 18.846 19.000 -0.038 0.000 0.812 173 A HN 0.722 nan 8.150 nan 0.000 0.446 174 K N -2.272 118.094 120.400 -0.057 0.000 2.533 174 K HA 0.314 4.607 4.320 -0.045 0.000 0.272 174 K C -0.238 176.257 176.600 -0.175 0.000 0.985 174 K CA -0.753 55.483 56.287 -0.086 0.000 0.876 174 K CB 0.956 33.421 32.500 -0.058 0.000 1.452 174 K HN -0.071 nan 8.250 nan 0.000 0.439 175 N N 0.664 119.194 118.700 -0.283 0.000 2.120 175 N HA -0.175 4.538 4.740 -0.045 0.000 0.188 175 N C 1.563 176.690 175.510 -0.638 0.000 1.024 175 N CA 2.068 54.781 53.050 -0.563 0.000 0.852 175 N CB -0.320 37.536 38.487 -1.051 0.000 1.003 175 N HN 0.660 nan 8.380 nan 0.000 0.424 176 S N 0.513 115.898 115.700 -0.526 0.000 2.370 176 S HA -0.099 4.344 4.470 -0.045 0.000 0.226 176 S C 2.216 176.683 174.600 -0.222 0.000 1.033 176 S CA 1.347 59.384 58.200 -0.272 0.000 1.011 176 S CB -0.841 62.329 63.200 -0.051 0.000 0.852 176 S HN 0.064 nan 8.310 nan 0.000 0.457 177 V N 2.578 122.366 119.914 -0.210 0.000 2.427 177 V HA -0.069 4.024 4.120 -0.045 0.000 0.248 177 V C 3.148 178.978 176.094 -0.441 0.000 1.051 177 V CA 1.544 63.716 62.300 -0.214 0.000 1.048 177 V CB -1.562 30.200 31.823 -0.102 0.000 0.666 177 V HN 0.681 nan 8.190 nan 0.000 0.456 178 A N 0.018 122.529 122.820 -0.515 0.000 1.902 178 A HA -0.182 4.111 4.320 -0.045 0.000 0.217 178 A C 2.162 179.458 177.584 -0.480 0.000 1.181 178 A CA 2.006 53.597 52.037 -0.743 0.000 0.623 178 A CB -0.576 18.187 19.000 -0.394 0.000 0.818 178 A HN 0.441 nan 8.150 nan 0.000 0.443 179 L N -0.474 120.554 121.223 -0.325 0.000 2.012 179 L HA -0.195 4.118 4.340 -0.045 0.000 0.210 179 L C 2.349 179.120 176.870 -0.165 0.000 1.073 179 L CA 2.254 56.979 54.840 -0.191 0.000 0.748 179 L CB -0.757 41.221 42.059 -0.135 0.000 0.891 179 L HN 0.353 nan 8.230 nan 0.000 0.431 180 Q N -0.231 119.459 119.800 -0.184 0.000 2.124 180 Q HA -0.111 4.202 4.340 -0.045 0.000 0.202 180 Q C 2.302 178.211 176.000 -0.152 0.000 0.977 180 Q CA 1.634 57.355 55.803 -0.138 0.000 0.850 180 Q CB -0.651 28.017 28.738 -0.116 0.000 0.901 180 Q HN 0.690 nan 8.270 nan 0.000 0.429 181 A N 0.165 122.824 122.820 -0.269 0.000 1.933 181 A HA -0.112 4.181 4.320 -0.045 0.000 0.218 181 A C 2.428 179.940 177.584 -0.121 0.000 1.175 181 A CA 1.436 53.330 52.037 -0.238 0.000 0.628 181 A CB -0.524 18.148 19.000 -0.547 0.000 0.814 181 A HN 0.209 nan 8.150 nan 0.000 0.444 182 V N 0.022 119.858 119.914 -0.129 0.000 2.307 182 V HA -0.180 3.913 4.120 -0.045 0.000 0.245 182 V C 2.556 178.644 176.094 -0.010 0.000 1.045 182 V CA 1.961 64.240 62.300 -0.036 0.000 1.024 182 V CB -0.686 31.119 31.823 -0.030 0.000 0.651 182 V HN 0.487 nan 8.190 nan 0.000 0.449 183 E N 0.646 120.828 120.200 -0.029 0.000 2.118 183 E HA -0.192 4.130 4.350 -0.045 0.000 0.195 183 E C 1.825 178.423 176.600 -0.003 0.000 0.992 183 E CA 1.165 57.558 56.400 -0.013 0.000 0.804 183 E CB -0.368 29.313 29.700 -0.031 0.000 0.741 183 E HN 0.555 nan 8.360 nan 0.000 0.458 184 N N -0.688 118.004 118.700 -0.014 0.000 2.398 184 N HA 0.015 4.728 4.740 -0.045 0.000 0.188 184 N C 0.994 176.513 175.510 0.016 0.000 1.122 184 N CA 0.888 53.936 53.050 -0.002 0.000 0.866 184 N CB 0.923 39.403 38.487 -0.013 0.000 0.970 184 N HN 0.270 nan 8.380 nan 0.000 0.462 185 G N 0.890 109.705 108.800 0.026 0.000 2.157 185 G HA2 -0.307 3.626 3.960 -0.045 0.000 0.248 185 G HA3 -0.307 3.626 3.960 -0.045 0.000 0.248 185 G C 0.856 175.787 174.900 0.052 0.000 0.979 185 G CA 0.459 45.585 45.100 0.044 0.000 0.650 185 G HN 0.426 nan 8.290 nan 0.000 0.529 186 E N -1.100 119.130 120.200 0.050 0.000 2.107 186 E HA 0.252 4.575 4.350 -0.045 0.000 0.191 186 E C 0.933 177.600 176.600 0.113 0.000 0.982 186 E CA 1.278 57.724 56.400 0.077 0.000 0.809 186 E CB 0.470 30.224 29.700 0.089 0.000 0.756 186 E HN 0.524 nan 8.360 nan 0.000 0.459 187 V N 0.653 120.639 119.914 0.119 0.000 2.808 187 V HA 0.151 4.244 4.120 -0.045 0.000 0.308 187 V C -2.276 173.910 176.094 0.153 0.000 1.099 187 V CA -1.848 60.549 62.300 0.162 0.000 0.920 187 V CB 2.259 34.227 31.823 0.242 0.000 1.014 187 V HN -0.107 nan 8.190 nan 0.000 0.425 188 P HA 0.238 nan 4.420 nan 0.000 0.225 188 P C -0.088 177.385 177.300 0.287 0.000 1.156 188 P CA 0.989 64.230 63.100 0.234 0.000 0.787 188 P CB 0.357 32.212 31.700 0.258 0.000 0.802 189 A N -1.379 121.606 122.820 0.274 0.000 2.606 189 A HA 0.784 5.077 4.320 -0.045 0.000 0.293 189 A C -1.609 176.011 177.584 0.059 0.000 1.082 189 A CA -0.219 51.920 52.037 0.171 0.000 0.685 189 A CB 1.423 20.511 19.000 0.147 0.000 1.284 189 A HN 0.088 nan 8.150 nan 0.000 0.408 190 A N 0.310 123.107 122.820 -0.038 0.000 2.594 190 A HA 0.704 4.997 4.320 -0.045 0.000 0.295 190 A C -1.516 175.996 177.584 -0.120 0.000 1.071 190 A CA -0.499 51.507 52.037 -0.051 0.000 0.685 190 A CB 0.863 19.833 19.000 -0.051 0.000 1.285 190 A HN 1.028 nan 8.150 nan 0.000 0.405 191 L N 2.843 124.029 121.223 -0.063 0.000 2.255 191 L HA 0.612 4.925 4.340 -0.045 0.000 0.289 191 L C 0.041 176.912 176.870 0.001 0.000 1.046 191 L CA -0.147 54.670 54.840 -0.038 0.000 0.816 191 L CB -0.011 42.104 42.059 0.094 0.000 1.197 191 L HN 0.783 nan 8.230 nan 0.000 0.427 192 I N -0.422 120.118 120.570 -0.050 0.000 3.631 192 I HA 0.625 4.768 4.170 -0.045 0.000 0.294 192 I C -0.862 175.246 176.117 -0.016 0.000 1.154 192 I CA -1.175 60.092 61.300 -0.056 0.000 1.092 192 I CB 1.897 39.804 38.000 -0.156 0.000 1.367 192 I HN 0.262 nan 8.210 nan 0.000 0.470 193 N N 2.297 121.005 118.700 0.013 0.000 2.472 193 N HA 0.226 4.939 4.740 -0.045 0.000 0.289 193 N C 0.549 176.012 175.510 -0.077 0.000 1.156 193 N CA -0.521 52.505 53.050 -0.039 0.000 0.940 193 N CB 1.042 39.433 38.487 -0.160 0.000 1.200 193 N HN 0.783 nan 8.380 nan 0.000 0.511 194 N N 1.379 120.111 118.700 0.054 0.000 2.104 194 N HA -0.244 4.469 4.740 -0.045 0.000 0.190 194 N C 1.420 177.097 175.510 0.278 0.000 1.024 194 N CA 1.741 54.953 53.050 0.270 0.000 0.853 194 N CB -0.581 38.259 38.487 0.589 0.000 1.008 194 N HN 0.744 nan 8.380 nan 0.000 0.424 195 Y N -0.794 119.610 120.300 0.174 0.000 2.352 195 Y HA 0.006 4.530 4.550 -0.043 0.000 0.292 195 Y C 1.983 177.871 175.900 -0.020 0.000 1.136 195 Y CA 0.435 58.529 58.100 -0.009 0.000 1.227 195 Y CB -1.097 37.218 38.460 -0.241 0.000 0.991 195 Y HN -0.149 nan 8.280 nan 0.000 0.545 196 Y N -0.960 119.242 120.300 -0.162 0.000 2.128 196 Y HA -0.241 4.282 4.550 -0.045 0.000 0.284 196 Y C 2.405 178.325 175.900 0.033 0.000 1.154 196 Y CA 1.534 59.617 58.100 -0.028 0.000 1.149 196 Y CB -1.008 37.375 38.460 -0.128 0.000 0.976 196 Y HN 0.330 nan 8.280 nan 0.000 0.505 197 W N -0.696 120.628 121.300 0.040 0.000 2.379 197 W HA -0.220 4.415 4.660 -0.042 0.000 0.307 197 W C 1.810 178.280 176.519 -0.082 0.000 1.200 197 W CA 1.557 58.849 57.345 -0.089 0.000 1.297 197 W CB -0.755 28.559 29.460 -0.243 0.000 1.140 197 W HN 0.073 nan 8.180 nan 0.000 0.507 198 Y N 0.575 121.057 120.300 0.302 0.000 2.274 198 Y HA -0.198 4.326 4.550 -0.044 0.000 0.290 198 Y C 2.211 178.180 175.900 0.115 0.000 1.145 198 Y CA 2.155 60.379 58.100 0.207 0.000 1.203 198 Y CB -1.124 37.497 38.460 0.269 0.000 0.984 198 Y HN 0.105 nan 8.280 nan 0.000 0.533 199 N N -0.414 118.406 118.700 0.199 0.000 2.106 199 N HA -0.171 4.542 4.740 -0.045 0.000 0.188 199 N C 1.686 177.221 175.510 0.042 0.000 1.029 199 N CA 0.891 54.053 53.050 0.186 0.000 0.848 199 N CB -0.278 38.281 38.487 0.120 0.000 1.007 199 N HN 0.146 nan 8.380 nan 0.000 0.423 200 L N 1.325 122.493 121.223 -0.092 0.000 2.046 200 L HA -0.033 4.280 4.340 -0.045 0.000 0.208 200 L C 2.160 178.845 176.870 -0.308 0.000 1.077 200 L CA 1.324 56.048 54.840 -0.193 0.000 0.747 200 L CB -0.623 41.288 42.059 -0.247 0.000 0.896 200 L HN 0.078 nan 8.230 nan 0.000 0.432 201 A N -0.447 122.049 122.820 -0.539 0.000 1.933 201 A HA -0.163 4.130 4.320 -0.045 0.000 0.218 201 A C 2.536 179.984 177.584 -0.227 0.000 1.175 201 A CA 2.268 53.972 52.037 -0.555 0.000 0.628 201 A CB -0.879 17.530 19.000 -0.986 0.000 0.814 201 A HN 0.435 nan 8.150 nan 0.000 0.444 202 K N -1.054 119.287 120.400 -0.098 0.000 2.097 202 K HA 0.032 4.325 4.320 -0.045 0.000 0.205 202 K C 2.087 178.644 176.600 -0.071 0.000 1.050 202 K CA 2.087 58.338 56.287 -0.061 0.000 0.938 202 K CB -1.420 31.061 32.500 -0.033 0.000 0.718 202 K HN 0.778 nan 8.250 nan 0.000 0.442 203 E N 0.228 120.395 120.200 -0.055 0.000 2.076 203 E HA 0.045 4.368 4.350 -0.045 0.000 0.190 203 E C 2.297 178.862 176.600 -0.058 0.000 0.979 203 E CA 1.850 58.224 56.400 -0.044 0.000 0.807 203 E CB -0.707 28.979 29.700 -0.022 0.000 0.761 203 E HN 0.732 nan 8.360 nan 0.000 0.454 204 K N -0.572 119.776 120.400 -0.085 0.000 2.354 204 K HA 0.530 4.823 4.320 -0.045 0.000 0.194 204 K C 1.377 177.930 176.600 -0.079 0.000 1.045 204 K CA 1.087 57.327 56.287 -0.079 0.000 1.026 204 K CB -0.060 32.384 32.500 -0.093 0.000 0.866 204 K HN 1.685 nan 8.250 nan 0.000 0.530 205 G N -0.670 108.071 108.800 -0.098 0.000 3.019 205 G HA2 -0.099 3.834 3.960 -0.045 0.000 0.686 205 G HA3 -0.099 3.834 3.960 -0.045 0.000 0.686 205 G C 0.640 175.482 174.900 -0.096 0.000 1.056 205 G CA -0.035 45.017 45.100 -0.080 0.000 0.774 205 G HN 0.877 nan 8.290 nan 0.000 0.583 206 V N 2.007 121.873 119.914 -0.081 0.000 2.594 206 V HA 0.080 4.173 4.120 -0.045 0.000 0.253 206 V C 3.041 179.133 176.094 -0.004 0.000 1.069 206 V CA 3.700 65.965 62.300 -0.060 0.000 1.082 206 V CB -0.666 31.183 31.823 0.044 0.000 0.680 206 V HN 1.655 nan 8.190 nan 0.000 0.469 207 E N -0.037 120.169 120.200 0.010 0.000 2.265 207 E HA -0.224 4.099 4.350 -0.045 0.000 0.196 207 E C 1.545 178.159 176.600 0.022 0.000 0.996 207 E CA 1.499 57.917 56.400 0.031 0.000 0.832 207 E CB -0.631 29.086 29.700 0.029 0.000 0.756 207 E HN 0.808 nan 8.360 nan 0.000 0.491 208 N N -0.575 118.120 118.700 -0.009 0.000 2.230 208 N HA 0.196 4.909 4.740 -0.045 0.000 0.202 208 N C -0.243 175.251 175.510 -0.028 0.000 1.119 208 N CA 0.022 53.064 53.050 -0.014 0.000 0.851 208 N CB 0.759 39.230 38.487 -0.027 0.000 0.990 208 N HN 0.344 nan 8.380 nan 0.000 0.497 209 L N 0.658 121.858 121.223 -0.038 0.000 2.317 209 L HA 0.347 4.660 4.340 -0.045 0.000 0.281 209 L C 1.247 178.099 176.870 -0.029 0.000 1.024 209 L CA -0.497 54.312 54.840 -0.051 0.000 0.810 209 L CB 2.118 44.117 42.059 -0.101 0.000 1.240 209 L HN -0.206 nan 8.230 nan 0.000 0.427 210 K N 0.618 121.015 120.400 -0.005 0.000 2.361 210 K HA 0.043 4.336 4.320 -0.045 0.000 0.196 210 K C 0.724 177.262 176.600 -0.103 0.000 1.039 210 K CA 0.203 56.511 56.287 0.036 0.000 1.001 210 K CB 0.384 32.937 32.500 0.090 0.000 0.795 210 K HN 0.689 nan 8.250 nan 0.000 0.495 211 S N 0.869 116.528 115.700 -0.070 0.000 2.616 211 S HA 0.479 4.922 4.470 -0.045 0.000 0.277 211 S C -0.025 174.478 174.600 -0.162 0.000 1.234 211 S CA -0.971 57.171 58.200 -0.097 0.000 1.028 211 S CB 1.878 65.124 63.200 0.077 0.000 0.988 211 S HN -0.033 nan 8.310 nan 0.000 0.522 212 R N 0.412 120.537 120.500 -0.625 0.000 2.888 212 R HA 0.577 4.890 4.340 -0.045 0.000 0.264 212 R C -1.071 174.679 176.300 -0.917 0.000 1.045 212 R CA -0.844 54.746 56.100 -0.850 0.000 0.962 212 R CB 1.090 30.947 30.300 -0.739 0.000 1.210 212 R HN 0.710 nan 8.270 nan 0.000 0.479 213 L N 1.054 121.786 121.223 -0.818 0.000 2.325 213 L HA 0.476 4.789 4.340 -0.045 0.000 0.278 213 L C -0.878 176.017 176.870 0.042 0.000 1.023 213 L CA -0.968 53.583 54.840 -0.483 0.000 0.811 213 L CB 1.244 42.909 42.059 -0.656 0.000 1.249 213 L HN 0.485 nan 8.230 nan 0.000 0.431 214 Y N 2.439 122.694 120.300 -0.075 0.000 2.350 214 Y HA 0.525 5.057 4.550 -0.029 0.000 0.338 214 Y C -1.305 174.489 175.900 -0.176 0.000 0.961 214 Y CA -0.921 57.194 58.100 0.026 0.000 1.100 214 Y CB 1.232 39.702 38.460 0.015 0.000 1.179 214 Y HN 0.257 nan 8.280 nan 0.000 0.454 215 F N 6.146 125.711 119.950 -0.642 0.000 2.411 215 F HA 0.292 4.791 4.527 -0.046 0.000 0.352 215 F C 1.078 176.425 175.800 -0.755 0.000 1.123 215 F CA -0.721 56.978 58.000 -0.501 0.000 1.044 215 F CB 1.480 40.327 39.000 -0.255 0.000 1.135 215 F HN 0.474 nan 8.300 nan 0.000 0.461 216 V N 1.452 121.183 119.914 -0.305 0.000 2.427 216 V HA -0.005 4.088 4.120 -0.045 0.000 0.248 216 V C 1.294 177.420 176.094 0.053 0.000 1.051 216 V CA 0.664 62.893 62.300 -0.120 0.000 1.048 216 V CB -0.948 30.907 31.823 0.054 0.000 0.666 216 V HN 0.948 nan 8.190 nan 0.000 0.456 217 R N -1.173 119.368 120.500 0.069 0.000 3.840 217 R HA -0.286 4.027 4.340 -0.045 0.000 0.475 217 R C 0.756 177.179 176.300 0.204 0.000 0.241 217 R CA 1.064 57.224 56.100 0.099 0.000 1.492 217 R CB -1.786 28.550 30.300 0.060 0.000 1.021 217 R HN 0.737 nan 8.270 nan 0.000 0.556 218 H N 1.033 120.073 119.070 -0.050 0.000 2.822 218 H HA -0.220 4.309 4.556 -0.044 0.000 0.295 218 H C 0.065 175.371 175.328 -0.036 0.000 1.151 218 H CA 1.154 57.180 56.048 -0.036 0.000 1.151 218 H CB -1.362 28.390 29.762 -0.017 0.000 1.343 218 H HN 0.552 nan 8.280 nan 0.000 0.382 219 Q N -1.127 118.700 119.800 0.044 0.000 2.480 219 Q HA -0.220 4.093 4.340 -0.045 0.000 0.265 219 Q C 0.066 176.074 176.000 0.013 0.000 1.072 219 Q CA 1.357 57.168 55.803 0.013 0.000 1.018 219 Q CB -0.871 27.870 28.738 0.005 0.000 1.433 219 Q HN 0.653 nan 8.270 nan 0.000 0.513 220 D N -0.241 120.172 120.400 0.022 0.000 2.399 220 D HA 0.055 4.668 4.640 -0.045 0.000 0.241 220 D C -1.306 174.965 176.300 -0.048 0.000 1.133 220 D CA -1.488 52.504 54.000 -0.013 0.000 0.890 220 D CB 0.904 41.701 40.800 -0.005 0.000 1.201 220 D HN -0.176 nan 8.370 nan 0.000 0.432 221 P HA -0.050 nan 4.420 nan 0.000 0.218 221 P C 1.065 178.276 177.300 -0.148 0.000 1.146 221 P CA 1.163 64.180 63.100 -0.138 0.000 0.813 221 P CB 0.108 31.676 31.700 -0.219 0.000 0.778 222 G N -0.564 108.160 108.800 -0.127 0.000 2.679 222 G HA2 -0.014 3.919 3.960 -0.045 0.000 0.212 222 G HA3 -0.014 3.919 3.960 -0.045 0.000 0.212 222 G C 1.193 176.058 174.900 -0.059 0.000 1.137 222 G CA 0.526 45.566 45.100 -0.100 0.000 0.787 222 G HN 0.354 nan 8.290 nan 0.000 0.534 223 A N -0.008 122.788 122.820 -0.040 0.000 2.415 223 A HA 0.524 4.816 4.320 -0.045 0.000 0.248 223 A C 0.656 178.223 177.584 -0.027 0.000 1.299 223 A CA -0.553 51.474 52.037 -0.016 0.000 0.899 223 A CB -0.135 18.859 19.000 -0.010 0.000 0.997 223 A HN 0.291 nan 8.150 nan 0.000 0.506 224 L N 1.052 122.252 121.223 -0.038 0.000 2.559 224 L HA 0.174 4.487 4.340 -0.045 0.000 0.274 224 L C -0.305 176.542 176.870 -0.040 0.000 1.205 224 L CA 0.813 55.634 54.840 -0.031 0.000 0.907 224 L CB 0.578 42.609 42.059 -0.047 0.000 1.153 224 L HN 0.090 nan 8.230 nan 0.000 0.490 225 V N 5.022 124.895 119.914 -0.067 0.000 2.459 225 V HA 0.456 4.549 4.120 -0.045 0.000 0.295 225 V C 0.120 176.005 176.094 -0.349 0.000 1.029 225 V CA -0.529 61.638 62.300 -0.222 0.000 0.874 225 V CB 1.725 33.367 31.823 -0.303 0.000 0.985 225 V HN 0.879 nan 8.190 nan 0.000 0.438 226 S N 4.023 119.545 115.700 -0.295 0.000 2.462 226 S HA 0.665 5.108 4.470 -0.045 0.000 0.294 226 S C -1.040 173.356 174.600 -0.340 0.000 1.144 226 S CA -0.340 57.734 58.200 -0.210 0.000 1.088 226 S CB 0.625 63.790 63.200 -0.059 0.000 1.009 226 S HN 0.527 nan 8.310 nan 0.000 0.484 227 Y N 1.185 121.477 120.300 -0.013 0.000 2.331 227 Y HA 0.389 4.912 4.550 -0.045 0.000 0.338 227 Y C 0.875 176.713 175.900 -0.104 0.000 0.992 227 Y CA -0.604 57.477 58.100 -0.031 0.000 1.121 227 Y CB 1.117 39.579 38.460 0.003 0.000 1.184 227 Y HN 0.485 nan 8.280 nan 0.000 0.469 228 S N 1.440 117.146 115.700 0.010 0.000 2.632 228 S HA 0.813 5.256 4.470 -0.045 0.000 0.271 228 S C 0.380 174.961 174.600 -0.032 0.000 1.260 228 S CA -0.205 57.925 58.200 -0.118 0.000 1.010 228 S CB 1.364 64.449 63.200 -0.191 0.000 0.965 228 S HN 0.974 nan 8.310 nan 0.000 0.534 229 G N -0.414 108.341 108.800 -0.074 0.000 2.561 229 G HA2 0.726 4.659 3.960 -0.045 0.000 0.310 229 G HA3 0.726 4.659 3.960 -0.045 0.000 0.310 229 G C -1.906 173.146 174.900 0.253 0.000 1.292 229 G CA -0.104 45.093 45.100 0.161 0.000 0.811 229 G HN 0.992 nan 8.290 nan 0.000 0.482 230 A N -1.669 121.355 122.820 0.340 0.000 2.587 230 A HA 1.071 5.364 4.320 -0.045 0.000 0.293 230 A C -0.616 176.910 177.584 -0.096 0.000 1.087 230 A CA 0.137 52.344 52.037 0.284 0.000 0.692 230 A CB 1.508 20.681 19.000 0.288 0.000 1.291 230 A HN 2.484 nan 8.150 nan 0.000 0.407 231 A N 0.066 122.826 122.820 -0.101 0.000 2.574 231 A HA 0.681 4.974 4.320 -0.045 0.000 0.297 231 A C -1.175 176.431 177.584 0.037 0.000 1.062 231 A CA -0.422 51.498 52.037 -0.195 0.000 0.686 231 A CB 1.168 19.835 19.000 -0.555 0.000 1.285 231 A HN 1.480 nan 8.150 nan 0.000 0.403 232 V N 3.039 122.966 119.914 0.021 0.000 2.509 232 V HA 0.288 4.381 4.120 -0.045 0.000 0.284 232 V C -0.029 176.085 176.094 0.034 0.000 1.047 232 V CA -0.720 61.606 62.300 0.045 0.000 0.952 232 V CB 1.292 33.132 31.823 0.029 0.000 0.988 232 V HN 0.713 nan 8.190 nan 0.000 0.469 233 L N 4.415 125.653 121.223 0.024 0.000 2.367 233 L HA 0.227 4.539 4.340 -0.045 0.000 0.275 233 L C 1.547 178.416 176.870 -0.002 0.000 1.129 233 L CA 0.508 55.350 54.840 0.003 0.000 0.839 233 L CB 0.246 42.276 42.059 -0.048 0.000 1.133 233 L HN 0.773 nan 8.230 nan 0.000 0.453 234 K N 3.143 123.546 120.400 0.005 0.000 2.152 234 K HA -0.172 4.121 4.320 -0.045 0.000 0.206 234 K C 1.603 178.200 176.600 -0.006 0.000 1.048 234 K CA 1.642 57.931 56.287 0.002 0.000 0.933 234 K CB 0.304 32.809 32.500 0.008 0.000 0.721 234 K HN 0.788 nan 8.250 nan 0.000 0.447 235 A N 0.567 123.379 122.820 -0.014 0.000 2.119 235 A HA -0.010 4.283 4.320 -0.045 0.000 0.217 235 A C 1.013 178.582 177.584 -0.024 0.000 1.153 235 A CA 0.495 52.521 52.037 -0.020 0.000 0.692 235 A CB -0.227 18.757 19.000 -0.027 0.000 0.799 235 A HN 0.318 nan 8.150 nan 0.000 0.458 236 S N -0.209 115.474 115.700 -0.028 0.000 2.563 236 S HA 0.340 4.783 4.470 -0.045 0.000 0.294 236 S C 1.127 175.719 174.600 -0.014 0.000 1.279 236 S CA 0.660 58.844 58.200 -0.027 0.000 1.069 236 S CB 0.658 63.845 63.200 -0.023 0.000 0.828 236 S HN 0.650 nan 8.310 nan 0.000 0.497 237 K N 3.302 123.694 120.400 -0.014 0.000 2.417 237 K HA 0.197 4.489 4.320 -0.045 0.000 0.196 237 K C 0.528 177.127 176.600 -0.002 0.000 1.023 237 K CA 0.400 56.683 56.287 -0.007 0.000 1.122 237 K CB -0.415 32.081 32.500 -0.007 0.000 0.850 237 K HN 0.710 nan 8.250 nan 0.000 0.521 238 N N 0.936 119.635 118.700 -0.001 0.000 2.696 238 N HA 0.053 4.766 4.740 -0.045 0.000 0.308 238 N C 0.618 176.138 175.510 0.016 0.000 1.915 238 N CA -0.254 52.800 53.050 0.007 0.000 0.906 238 N CB 0.660 39.150 38.487 0.004 0.000 1.284 238 N HN 0.201 nan 8.380 nan 0.000 0.488 239 Q N 0.089 119.899 119.800 0.015 0.000 2.096 239 Q HA -0.076 4.237 4.340 -0.045 0.000 0.204 239 Q C 1.609 177.630 176.000 0.035 0.000 0.982 239 Q CA 1.589 57.405 55.803 0.021 0.000 0.850 239 Q CB -0.218 28.529 28.738 0.015 0.000 0.901 239 Q HN 0.586 nan 8.270 nan 0.000 0.422 240 A N 1.356 124.198 122.820 0.037 0.000 1.883 240 A HA -0.216 4.077 4.320 -0.045 0.000 0.217 240 A C 1.980 179.611 177.584 0.079 0.000 1.186 240 A CA 1.633 53.699 52.037 0.049 0.000 0.624 240 A CB -0.448 18.576 19.000 0.040 0.000 0.822 240 A HN 0.391 nan 8.150 nan 0.000 0.444 241 E N -0.494 119.756 120.200 0.083 0.000 2.152 241 E HA -0.016 4.307 4.350 -0.045 0.000 0.192 241 E C 2.304 178.988 176.600 0.140 0.000 0.983 241 E CA 0.704 57.184 56.400 0.134 0.000 0.818 241 E CB -0.235 29.532 29.700 0.113 0.000 0.758 241 E HN 0.612 nan 8.360 nan 0.000 0.467 242 A N 1.452 124.322 122.820 0.083 0.000 1.898 242 A HA -0.203 4.090 4.320 -0.045 0.000 0.216 242 A C 2.130 179.778 177.584 0.107 0.000 1.181 242 A CA 1.098 53.182 52.037 0.079 0.000 0.620 242 A CB -0.248 18.779 19.000 0.046 0.000 0.819 242 A HN 0.096 nan 8.150 nan 0.000 0.442 243 Q N -0.541 119.309 119.800 0.084 0.000 2.119 243 Q HA -0.179 4.134 4.340 -0.045 0.000 0.201 243 Q C 2.477 178.537 176.000 0.100 0.000 0.972 243 Q CA 2.186 58.032 55.803 0.072 0.000 0.847 243 Q CB -0.615 28.154 28.738 0.052 0.000 0.903 243 Q HN 0.781 nan 8.270 nan 0.000 0.433 244 K N 0.658 121.150 120.400 0.153 0.000 2.097 244 K HA -0.149 4.144 4.320 -0.045 0.000 0.206 244 K C 1.725 178.483 176.600 0.264 0.000 1.049 244 K CA 1.417 57.848 56.287 0.240 0.000 0.933 244 K CB -1.082 31.606 32.500 0.315 0.000 0.717 244 K HN 0.207 nan 8.250 nan 0.000 0.442 245 F N 1.012 120.889 119.950 -0.122 0.000 2.113 245 F HA -0.083 4.417 4.527 -0.045 0.000 0.297 245 F C 2.200 177.892 175.800 -0.179 0.000 1.103 245 F CA 1.414 59.059 58.000 -0.592 0.000 1.248 245 F CB -0.189 38.355 39.000 -0.761 0.000 0.999 245 F HN -0.039 nan 8.300 nan 0.000 0.475 246 V N 0.443 120.290 119.914 -0.111 0.000 2.358 246 V HA -0.278 3.815 4.120 -0.045 0.000 0.246 246 V C 2.081 178.114 176.094 -0.102 0.000 1.047 246 V CA 2.113 64.327 62.300 -0.144 0.000 1.035 246 V CB -0.748 31.062 31.823 -0.021 0.000 0.658 246 V HN 0.249 nan 8.190 nan 0.000 0.452 247 D N -0.331 120.063 120.400 -0.011 0.000 2.123 247 D HA -0.199 4.414 4.640 -0.045 0.000 0.196 247 D C 1.861 178.183 176.300 0.036 0.000 0.992 247 D CA 1.349 55.362 54.000 0.023 0.000 0.833 247 D CB -0.341 40.505 40.800 0.076 0.000 0.954 247 D HN 0.472 nan 8.370 nan 0.000 0.455 248 F N 1.231 121.139 119.950 -0.071 0.000 2.134 248 F HA -0.100 4.400 4.527 -0.045 0.000 0.299 248 F C 2.063 177.774 175.800 -0.148 0.000 1.097 248 F CA 1.021 58.996 58.000 -0.041 0.000 1.264 248 F CB -0.243 38.823 39.000 0.110 0.000 1.001 248 F HN -0.111 nan 8.300 nan 0.000 0.479 249 L N -0.136 120.897 121.223 -0.315 0.000 2.191 249 L HA -0.172 4.141 4.340 -0.045 0.000 0.212 249 L C 2.496 179.215 176.870 -0.250 0.000 1.103 249 L CA 1.122 55.752 54.840 -0.351 0.000 0.769 249 L CB -1.008 40.866 42.059 -0.307 0.000 0.908 249 L HN 0.271 nan 8.230 nan 0.000 0.438 250 A N -0.728 121.978 122.820 -0.189 0.000 2.238 250 A HA 0.076 4.369 4.320 -0.045 0.000 0.210 250 A C 1.349 178.848 177.584 -0.142 0.000 1.179 250 A CA 0.347 52.306 52.037 -0.130 0.000 0.827 250 A CB -0.174 18.776 19.000 -0.085 0.000 0.856 250 A HN 0.403 nan 8.150 nan 0.000 0.488 251 S N -0.637 114.941 115.700 -0.203 0.000 2.614 251 S HA 0.228 4.671 4.470 -0.045 0.000 0.265 251 S C 0.958 175.438 174.600 -0.201 0.000 1.303 251 S CA 0.218 58.310 58.200 -0.179 0.000 1.000 251 S CB 1.213 64.308 63.200 -0.176 0.000 0.935 251 S HN 0.375 nan 8.310 nan 0.000 0.551 252 K N 1.245 121.570 120.400 -0.126 0.000 2.032 252 K HA -0.195 4.098 4.320 -0.045 0.000 0.209 252 K C 2.178 178.697 176.600 -0.134 0.000 1.048 252 K CA 1.852 58.078 56.287 -0.101 0.000 0.927 252 K CB -0.332 32.136 32.500 -0.053 0.000 0.712 252 K HN 0.726 nan 8.250 nan 0.000 0.441 253 K N -0.449 119.859 120.400 -0.154 0.000 2.057 253 K HA -0.101 4.192 4.320 -0.045 0.000 0.207 253 K C 1.991 178.395 176.600 -0.326 0.000 1.049 253 K CA 1.745 57.946 56.287 -0.143 0.000 0.931 253 K CB -0.419 32.080 32.500 -0.002 0.000 0.714 253 K HN 0.330 nan 8.250 nan 0.000 0.440 254 G N 0.074 108.405 108.800 -0.781 0.000 2.408 254 G HA2 -0.219 3.714 3.960 -0.045 0.000 0.217 254 G HA3 -0.219 3.714 3.960 -0.045 0.000 0.217 254 G C 1.339 176.038 174.900 -0.335 0.000 1.150 254 G CA 0.286 44.838 45.100 -0.914 0.000 0.776 254 G HN 0.268 nan 8.290 nan 0.000 0.542 255 Q N 0.324 119.973 119.800 -0.251 0.000 2.079 255 Q HA -0.072 4.241 4.340 -0.045 0.000 0.200 255 Q C 2.425 178.384 176.000 -0.068 0.000 0.974 255 Q CA 1.162 56.892 55.803 -0.122 0.000 0.840 255 Q CB -0.203 28.475 28.738 -0.101 0.000 0.898 255 Q HN 0.627 nan 8.270 nan 0.000 0.430 256 E N 0.672 120.830 120.200 -0.070 0.000 2.110 256 E HA -0.155 4.168 4.350 -0.045 0.000 0.193 256 E C 1.910 178.511 176.600 0.003 0.000 0.988 256 E CA 0.956 57.341 56.400 -0.025 0.000 0.804 256 E CB -0.060 29.627 29.700 -0.021 0.000 0.745 256 E HN 0.315 nan 8.360 nan 0.000 0.458 257 A N 1.550 124.373 122.820 0.004 0.000 1.898 257 A HA -0.132 4.161 4.320 -0.045 0.000 0.216 257 A C 2.132 179.753 177.584 0.061 0.000 1.181 257 A CA 0.724 52.796 52.037 0.058 0.000 0.620 257 A CB -0.486 18.587 19.000 0.121 0.000 0.819 257 A HN 0.241 nan 8.150 nan 0.000 0.442 258 L N 0.919 122.166 121.223 0.040 0.000 1.994 258 L HA -0.134 4.179 4.340 -0.045 0.000 0.208 258 L C 2.582 179.474 176.870 0.037 0.000 1.071 258 L CA 2.825 57.694 54.840 0.049 0.000 0.745 258 L CB -0.840 41.242 42.059 0.038 0.000 0.892 258 L HN 0.432 nan 8.230 nan 0.000 0.431 259 V N -2.224 117.709 119.914 0.032 0.000 2.667 259 V HA -0.029 4.064 4.120 -0.045 0.000 0.252 259 V C 2.633 178.834 176.094 0.178 0.000 1.065 259 V CA 1.226 63.560 62.300 0.058 0.000 1.083 259 V CB -1.481 30.362 31.823 0.033 0.000 0.692 259 V HN 0.390 nan 8.190 nan 0.000 0.468 260 A N 0.511 123.403 122.820 0.121 0.000 1.969 260 A HA 0.288 4.581 4.320 -0.045 0.000 0.218 260 A C 2.352 180.048 177.584 0.187 0.000 1.169 260 A CA 1.816 53.919 52.037 0.111 0.000 0.635 260 A CB -0.650 18.376 19.000 0.044 0.000 0.810 260 A HN 0.924 nan 8.150 nan 0.000 0.445 261 A N -1.790 121.122 122.820 0.153 0.000 2.095 261 A HA 0.443 4.736 4.320 -0.045 0.000 0.212 261 A C 1.101 178.722 177.584 0.060 0.000 1.162 261 A CA 0.856 52.956 52.037 0.105 0.000 0.753 261 A CB 0.060 19.088 19.000 0.048 0.000 0.840 261 A HN 0.390 nan 8.150 nan 0.000 0.468 262 R N -1.974 118.525 120.500 -0.003 0.000 2.604 262 R HA 0.540 4.853 4.340 -0.045 0.000 0.270 262 R C -0.862 175.107 176.300 -0.551 0.000 1.052 262 R CA 0.276 56.187 56.100 -0.315 0.000 0.902 262 R CB 1.219 31.343 30.300 -0.294 0.000 1.233 262 R HN 0.090 nan 8.270 nan 0.000 0.455 263 A N 3.744 125.980 122.820 -0.974 0.000 3.074 263 A HA 0.207 4.500 4.320 -0.045 0.000 0.251 263 A C -0.427 176.855 177.584 -0.503 0.000 1.695 263 A CA -0.025 51.423 52.037 -0.981 0.000 1.343 263 A CB -0.530 17.863 19.000 -1.013 0.000 1.078 263 A HN 0.661 nan 8.150 nan 0.000 0.644 264 E N -0.312 119.664 120.200 -0.372 0.000 2.248 264 E HA 0.343 4.666 4.350 -0.045 0.000 0.272 264 E C -1.276 175.169 176.600 -0.258 0.000 1.008 264 E CA -0.676 55.582 56.400 -0.236 0.000 0.856 264 E CB 0.964 30.586 29.700 -0.129 0.000 1.120 264 E HN 0.543 nan 8.360 nan 0.000 0.397 265 Y N 2.418 122.693 120.300 -0.042 0.000 2.436 265 Y HA 0.110 4.632 4.550 -0.046 0.000 0.336 265 Y C -1.731 174.160 175.900 -0.016 0.000 1.049 265 Y CA -1.915 56.181 58.100 -0.005 0.000 1.294 265 Y CB 0.126 38.633 38.460 0.079 0.000 1.179 265 Y HN 0.240 nan 8.280 nan 0.000 0.520 266 P HA 0.070 nan 4.420 nan 0.000 0.274 266 P C 0.059 177.376 177.300 0.027 0.000 1.231 266 P CA -0.042 63.080 63.100 0.036 0.000 0.790 266 P CB 1.426 33.136 31.700 0.016 0.000 0.951 267 L N 0.386 121.587 121.223 -0.035 0.000 2.616 267 L HA 0.207 4.520 4.340 -0.045 0.000 0.229 267 L C 1.430 178.263 176.870 -0.061 0.000 1.110 267 L CA 0.046 54.823 54.840 -0.106 0.000 0.884 267 L CB -0.195 41.770 42.059 -0.157 0.000 1.115 267 L HN 0.280 nan 8.230 nan 0.000 0.481 268 R N 0.768 121.246 120.500 -0.035 0.000 2.438 268 R HA 0.286 4.599 4.340 -0.045 0.000 0.287 268 R C 0.583 176.886 176.300 0.004 0.000 1.077 268 R CA 0.039 56.124 56.100 -0.024 0.000 1.034 268 R CB 1.000 31.279 30.300 -0.034 0.000 0.993 268 R HN 0.032 nan 8.270 nan 0.000 0.459 269 A N 2.759 125.585 122.820 0.011 0.000 2.797 269 A HA 0.054 4.347 4.320 -0.045 0.000 0.287 269 A C -0.143 177.449 177.584 0.014 0.000 1.369 269 A CA -0.191 51.861 52.037 0.026 0.000 0.968 269 A CB -0.251 18.770 19.000 0.034 0.000 1.069 269 A HN 0.779 nan 8.150 nan 0.000 0.571 270 D N -1.874 118.529 120.400 0.005 0.000 2.594 270 D HA 0.217 4.830 4.640 -0.045 0.000 0.256 270 D C -0.523 175.776 176.300 -0.002 0.000 1.393 270 D CA -0.087 53.914 54.000 0.001 0.000 0.797 270 D CB -0.385 40.413 40.800 -0.005 0.000 1.110 270 D HN -0.005 nan 8.370 nan 0.000 0.495 271 V N 0.768 120.683 119.914 0.001 0.000 2.495 271 V HA 0.529 4.622 4.120 -0.045 0.000 0.298 271 V C -0.267 175.833 176.094 0.010 0.000 1.031 271 V CA -0.894 61.405 62.300 -0.001 0.000 0.871 271 V CB 2.187 34.002 31.823 -0.013 0.000 0.988 271 V HN 0.008 nan 8.190 nan 0.000 0.432 272 V N 3.552 123.471 119.914 0.008 0.000 2.459 272 V HA 0.420 4.513 4.120 -0.045 0.000 0.295 272 V C 0.387 176.486 176.094 0.010 0.000 1.029 272 V CA -0.367 61.941 62.300 0.012 0.000 0.874 272 V CB 2.084 33.914 31.823 0.012 0.000 0.985 272 V HN 0.908 nan 8.190 nan 0.000 0.438 273 S N 6.475 122.180 115.700 0.008 0.000 2.549 273 S HA 0.280 4.723 4.470 -0.045 0.000 0.279 273 S C -0.964 173.651 174.600 0.026 0.000 1.321 273 S CA -0.976 57.239 58.200 0.024 0.000 1.054 273 S CB 1.100 64.291 63.200 -0.015 0.000 0.899 273 S HN 0.685 nan 8.310 nan 0.000 0.497 274 P HA 0.015 nan 4.420 nan 0.000 0.226 274 P C 0.695 177.908 177.300 -0.146 0.000 1.153 274 P CA 0.846 63.892 63.100 -0.090 0.000 0.777 274 P CB -0.088 31.507 31.700 -0.176 0.000 0.794 275 F N 0.005 119.920 119.950 -0.058 0.000 2.802 275 F HA 0.092 4.592 4.527 -0.046 0.000 0.300 275 F C 1.158 176.964 175.800 0.009 0.000 1.168 275 F CA 0.552 58.534 58.000 -0.029 0.000 1.433 275 F CB -0.911 38.035 39.000 -0.091 0.000 1.115 275 F HN 0.036 nan 8.300 nan 0.000 0.582 276 N N 0.966 119.730 118.700 0.107 0.000 2.815 276 N HA -0.190 4.523 4.740 -0.045 0.000 0.248 276 N C -0.578 174.954 175.510 0.036 0.000 1.110 276 N CA -0.316 52.805 53.050 0.119 0.000 0.699 276 N CB -1.070 37.557 38.487 0.234 0.000 1.040 276 N HN 0.164 nan 8.380 nan 0.000 0.555 277 L N 1.531 122.625 121.223 -0.214 0.000 2.417 277 L HA 0.157 4.470 4.340 -0.045 0.000 0.268 277 L C 1.300 178.148 176.870 -0.036 0.000 1.158 277 L CA -0.274 54.349 54.840 -0.363 0.000 0.819 277 L CB 0.531 42.212 42.059 -0.631 0.000 1.112 277 L HN 0.208 nan 8.230 nan 0.000 0.458 278 E N 2.407 122.643 120.200 0.060 0.000 2.422 278 E HA 0.178 4.501 4.350 -0.045 0.000 0.260 278 E C -2.536 174.130 176.600 0.111 0.000 1.108 278 E CA -1.840 54.582 56.400 0.037 0.000 0.943 278 E CB -0.311 29.324 29.700 -0.109 0.000 0.961 278 E HN 0.258 nan 8.360 nan 0.000 0.443 279 P HA -0.072 nan 4.420 nan 0.000 0.266 279 P C 0.070 177.398 177.300 0.046 0.000 1.195 279 P CA 0.021 63.170 63.100 0.082 0.000 0.768 279 P CB 0.093 31.813 31.700 0.033 0.000 0.838 280 Y N 3.534 123.839 120.300 0.009 0.000 2.139 280 Y HA -0.358 4.166 4.550 -0.044 0.000 0.282 280 Y C 2.404 178.236 175.900 -0.114 0.000 1.179 280 Y CA 2.872 60.914 58.100 -0.097 0.000 1.161 280 Y CB -0.922 37.540 38.460 0.003 0.000 0.970 280 Y HN 0.456 nan 8.280 nan 0.000 0.511 281 E N 0.501 120.594 120.200 -0.178 0.000 2.204 281 E HA -0.161 4.162 4.350 -0.045 0.000 0.195 281 E C 2.092 178.522 176.600 -0.284 0.000 0.990 281 E CA 1.987 58.235 56.400 -0.252 0.000 0.821 281 E CB -1.170 28.501 29.700 -0.049 0.000 0.750 281 E HN 0.680 nan 8.360 nan 0.000 0.477 282 K N 0.522 120.779 120.400 -0.239 0.000 2.288 282 K HA 0.258 4.551 4.320 -0.045 0.000 0.201 282 K C 2.236 178.658 176.600 -0.297 0.000 1.048 282 K CA 1.019 57.170 56.287 -0.227 0.000 0.956 282 K CB -0.708 31.684 32.500 -0.180 0.000 0.746 282 K HN 0.485 nan 8.250 nan 0.000 0.461 283 L N 0.145 121.125 121.223 -0.404 0.000 2.131 283 L HA -0.072 4.241 4.340 -0.045 0.000 0.210 283 L C 0.338 177.044 176.870 -0.273 0.000 1.092 283 L CA 0.864 55.469 54.840 -0.391 0.000 0.759 283 L CB -0.474 41.278 42.059 -0.511 0.000 0.903 283 L HN 0.554 nan 8.230 nan 0.000 0.435 284 E N -0.570 119.447 120.200 -0.306 0.000 2.271 284 E HA -0.193 4.130 4.350 -0.045 0.000 0.223 284 E C 0.198 176.710 176.600 -0.148 0.000 1.223 284 E CA 0.058 56.333 56.400 -0.209 0.000 0.704 284 E CB -1.211 28.388 29.700 -0.169 0.000 1.194 284 E HN 0.509 nan 8.360 nan 0.000 0.375 285 A N 1.578 124.287 122.820 -0.185 0.000 2.462 285 A HA 0.389 4.682 4.320 -0.045 0.000 0.243 285 A C -1.477 176.100 177.584 -0.011 0.000 1.076 285 A CA -0.839 51.152 52.037 -0.076 0.000 0.773 285 A CB 0.196 19.183 19.000 -0.022 0.000 1.010 285 A HN 0.099 nan 8.150 nan 0.000 0.493 286 P HA 0.248 nan 4.420 nan 0.000 0.274 286 P C -0.695 176.644 177.300 0.064 0.000 1.237 286 P CA -0.202 62.911 63.100 0.023 0.000 0.793 286 P CB 0.760 32.463 31.700 0.004 0.000 0.977 287 V N 2.482 122.427 119.914 0.051 0.000 2.383 287 V HA 0.250 4.343 4.120 -0.045 0.000 0.275 287 V C 0.374 176.500 176.094 0.052 0.000 1.036 287 V CA -0.246 62.093 62.300 0.064 0.000 0.889 287 V CB 1.293 33.141 31.823 0.042 0.000 0.985 287 V HN 0.271 nan 8.190 nan 0.000 0.459 288 V N 4.084 124.041 119.914 0.072 0.000 2.760 288 V HA 0.448 4.541 4.120 -0.045 0.000 0.309 288 V C 0.230 176.363 176.094 0.064 0.000 1.077 288 V CA -0.714 61.619 62.300 0.056 0.000 0.910 288 V CB 2.437 34.290 31.823 0.050 0.000 1.008 288 V HN 0.954 nan 8.190 nan 0.000 0.424 289 S N 3.573 119.303 115.700 0.049 0.000 2.576 289 S HA 0.544 4.987 4.470 -0.045 0.000 0.272 289 S C 0.439 175.074 174.600 0.057 0.000 1.352 289 S CA 0.128 58.361 58.200 0.055 0.000 1.021 289 S CB 0.917 64.142 63.200 0.043 0.000 0.887 289 S HN 1.625 nan 8.310 nan 0.000 0.542 290 A N 2.310 125.168 122.820 0.062 0.000 2.483 290 A HA 0.444 4.737 4.320 -0.045 0.000 0.238 290 A C 0.770 178.370 177.584 0.027 0.000 1.070 290 A CA -0.336 51.727 52.037 0.042 0.000 0.770 290 A CB -0.528 18.490 19.000 0.030 0.000 1.008 290 A HN 0.883 nan 8.150 nan 0.000 0.497 291 T N 2.333 116.895 114.554 0.013 0.000 2.870 291 T HA 0.427 4.750 4.350 -0.045 0.000 0.300 291 T C 0.866 175.571 174.700 0.008 0.000 0.989 291 T CA 0.659 62.767 62.100 0.013 0.000 1.139 291 T CB 0.179 69.052 68.868 0.009 0.000 0.920 291 T HN 0.929 nan 8.240 nan 0.000 0.537 292 T N -0.002 114.563 114.554 0.020 0.000 2.936 292 T HA 0.644 4.967 4.350 -0.045 0.000 0.282 292 T C 1.717 176.432 174.700 0.025 0.000 1.003 292 T CA -0.527 61.585 62.100 0.020 0.000 1.005 292 T CB 1.266 70.148 68.868 0.024 0.000 1.097 292 T HN 0.440 nan 8.240 nan 0.000 0.532 293 A N 0.083 122.917 122.820 0.024 0.000 1.917 293 A HA -0.167 4.126 4.320 -0.045 0.000 0.219 293 A C 2.370 179.977 177.584 0.038 0.000 1.182 293 A CA 2.107 54.161 52.037 0.029 0.000 0.633 293 A CB -1.232 17.784 19.000 0.026 0.000 0.819 293 A HN 0.979 nan 8.150 nan 0.000 0.448 294 Q N -0.570 119.251 119.800 0.035 0.000 2.084 294 Q HA -0.231 4.081 4.340 -0.045 0.000 0.202 294 Q C 1.255 177.294 176.000 0.064 0.000 0.978 294 Q CA 1.768 57.594 55.803 0.039 0.000 0.844 294 Q CB -0.211 28.537 28.738 0.017 0.000 0.898 294 Q HN 0.627 nan 8.270 nan 0.000 0.426 295 D N 0.434 120.870 120.400 0.060 0.000 2.123 295 D HA -0.169 4.444 4.640 -0.045 0.000 0.196 295 D C 2.092 178.454 176.300 0.104 0.000 0.992 295 D CA 2.161 56.214 54.000 0.088 0.000 0.833 295 D CB -0.220 40.615 40.800 0.059 0.000 0.954 295 D HN 0.393 nan 8.370 nan 0.000 0.455 296 K N 1.434 121.877 120.400 0.072 0.000 2.057 296 K HA -0.161 4.132 4.320 -0.045 0.000 0.207 296 K C 2.069 178.715 176.600 0.076 0.000 1.049 296 K CA 1.541 57.867 56.287 0.065 0.000 0.931 296 K CB -1.016 31.514 32.500 0.050 0.000 0.714 296 K HN 0.300 nan 8.250 nan 0.000 0.440 297 E N -0.790 119.459 120.200 0.082 0.000 2.085 297 E HA -0.213 4.110 4.350 -0.045 0.000 0.194 297 E C 2.217 178.888 176.600 0.118 0.000 0.994 297 E CA 1.347 57.797 56.400 0.085 0.000 0.801 297 E CB -0.209 29.536 29.700 0.075 0.000 0.743 297 E HN 0.792 nan 8.360 nan 0.000 0.453 298 H N 0.345 119.432 119.070 0.028 0.000 2.357 298 H HA 0.013 4.542 4.556 -0.045 0.000 0.301 298 H C 1.821 177.170 175.328 0.034 0.000 1.082 298 H CA 1.691 57.756 56.048 0.027 0.000 1.342 298 H CB -0.142 29.633 29.762 0.021 0.000 1.389 298 H HN 0.149 nan 8.280 nan 0.000 0.511 299 A N 0.376 123.187 122.820 -0.015 0.000 1.930 299 A HA -0.048 4.245 4.320 -0.045 0.000 0.217 299 A C 2.586 180.161 177.584 -0.015 0.000 1.175 299 A CA 1.339 53.340 52.037 -0.060 0.000 0.627 299 A CB -0.752 18.253 19.000 0.008 0.000 0.815 299 A HN 0.477 nan 8.150 nan 0.000 0.443 300 I N 0.121 120.708 120.570 0.027 0.000 2.208 300 I HA -0.288 3.855 4.170 -0.045 0.000 0.245 300 I C 3.096 179.228 176.117 0.025 0.000 1.097 300 I CA 1.806 63.134 61.300 0.046 0.000 1.363 300 I CB -0.239 37.792 38.000 0.053 0.000 1.051 300 I HN 0.432 nan 8.210 nan 0.000 0.413 301 K N 0.824 121.225 120.400 0.002 0.000 2.097 301 K HA -0.095 4.198 4.320 -0.045 0.000 0.206 301 K C 1.836 178.416 176.600 -0.033 0.000 1.049 301 K CA 1.326 57.609 56.287 -0.005 0.000 0.933 301 K CB -1.172 31.336 32.500 0.014 0.000 0.717 301 K HN 0.346 nan 8.250 nan 0.000 0.442 302 L N -0.237 120.934 121.223 -0.087 0.000 2.056 302 L HA -0.051 4.262 4.340 -0.045 0.000 0.207 302 L C 2.701 179.574 176.870 0.005 0.000 1.078 302 L CA 1.135 55.933 54.840 -0.070 0.000 0.749 302 L CB -0.376 41.611 42.059 -0.121 0.000 0.901 302 L HN 0.307 nan 8.230 nan 0.000 0.433 303 I N 0.359 120.954 120.570 0.041 0.000 2.226 303 I HA -0.279 3.864 4.170 -0.045 0.000 0.245 303 I C 3.103 179.252 176.117 0.053 0.000 1.100 303 I CA 1.666 63.019 61.300 0.089 0.000 1.374 303 I CB -0.628 37.460 38.000 0.147 0.000 1.057 303 I HN 0.341 nan 8.210 nan 0.000 0.413 304 E N 0.872 121.093 120.200 0.036 0.000 2.072 304 E HA -0.292 4.031 4.350 -0.045 0.000 0.191 304 E C 1.998 178.608 176.600 0.016 0.000 0.985 304 E CA 1.437 57.851 56.400 0.024 0.000 0.801 304 E CB -0.773 28.941 29.700 0.022 0.000 0.750 304 E HN 0.676 nan 8.360 nan 0.000 0.452 305 E N -0.364 119.843 120.200 0.012 0.000 2.110 305 E HA -0.033 4.290 4.350 -0.045 0.000 0.193 305 E C 2.147 178.751 176.600 0.007 0.000 0.988 305 E CA 0.902 57.307 56.400 0.008 0.000 0.804 305 E CB -0.205 29.497 29.700 0.004 0.000 0.745 305 E HN 0.484 nan 8.360 nan 0.000 0.458 306 A N 0.508 123.333 122.820 0.009 0.000 2.206 306 A HA 0.285 4.578 4.320 -0.045 0.000 0.211 306 A C 1.086 178.667 177.584 -0.004 0.000 1.158 306 A CA 0.997 53.035 52.037 0.000 0.000 0.761 306 A CB -0.585 18.414 19.000 -0.001 0.000 0.801 306 A HN 0.470 nan 8.150 nan 0.000 0.473 307 G N 0.000 108.803 108.800 0.004 0.000 5.446 307 G HA2 0.000 3.933 3.960 -0.045 0.000 0.244 307 G HA3 0.000 3.933 3.960 -0.045 0.000 0.244 307 G CA 0.000 45.102 45.100 0.003 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925