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 1su5_1_A DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGNPNTPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.055 52.037 0.029 0.000 0.836 2 A CB 0.000 19.014 19.000 0.022 0.000 0.831 3 P HA 0.487 nan 4.420 nan 0.000 0.268 3 P C -0.621 176.709 177.300 0.050 0.000 1.205 3 P CA -0.067 63.050 63.100 0.030 0.000 0.771 3 P CB 0.262 31.974 31.700 0.020 0.000 0.858 4 R N 1.862 122.395 120.500 0.055 0.000 2.449 4 R HA 0.108 4.447 4.340 -0.001 0.000 0.296 4 R C 0.581 176.948 176.300 0.113 0.000 1.047 4 R CA -0.213 55.935 56.100 0.081 0.000 1.018 4 R CB 0.382 30.729 30.300 0.078 0.000 0.962 4 R HN 0.431 nan 8.270 nan 0.000 0.428 5 K N 3.690 124.170 120.400 0.133 0.000 2.447 5 K HA -0.034 4.285 4.320 -0.001 0.000 0.281 5 K C -0.361 176.379 176.600 0.233 0.000 1.031 5 K CA 0.054 56.445 56.287 0.174 0.000 1.019 5 K CB 0.359 32.960 32.500 0.169 0.000 0.918 5 K HN 0.397 nan 8.250 nan 0.000 0.476 6 F N 4.826 124.817 119.950 0.069 0.000 2.578 6 F HA 0.054 4.581 4.527 -0.001 0.000 0.376 6 F C -0.456 175.409 175.800 0.108 0.000 1.085 6 F CA -0.013 58.019 58.000 0.054 0.000 1.260 6 F CB 0.314 39.322 39.000 0.013 0.000 1.095 6 F HN 0.447 nan 8.300 nan 0.000 0.573 7 F N 7.788 127.385 119.950 -0.589 0.000 2.536 7 F HA 0.520 5.047 4.527 -0.001 0.000 0.322 7 F C -1.606 173.853 175.800 -0.568 0.000 1.144 7 F CA -0.946 56.796 58.000 -0.429 0.000 0.924 7 F CB 1.424 40.271 39.000 -0.255 0.000 1.181 7 F HN 0.267 nan 8.300 nan 0.000 0.438 8 V N 5.744 125.251 119.914 -0.677 0.000 2.483 8 V HA 0.921 5.040 4.120 -0.001 0.000 0.297 8 V C -0.441 175.433 176.094 -0.366 0.000 1.027 8 V CA -0.072 62.017 62.300 -0.352 0.000 0.855 8 V CB 1.069 32.777 31.823 -0.191 0.000 0.995 8 V HN 1.002 nan 8.190 nan 0.000 0.424 9 G N 3.732 112.490 108.800 -0.069 0.000 2.367 9 G HA2 0.621 4.581 3.960 -0.001 0.000 0.314 9 G HA3 0.621 4.581 3.960 -0.001 0.000 0.314 9 G C 0.017 175.008 174.900 0.152 0.000 1.130 9 G CA -0.375 44.713 45.100 -0.020 0.000 0.864 9 G HN 1.488 nan 8.290 nan 0.000 0.486 10 G N 0.659 109.479 108.800 0.034 0.000 2.671 10 G HA2 0.342 4.301 3.960 -0.001 0.000 0.318 10 G HA3 0.342 4.301 3.960 -0.001 0.000 0.318 10 G C -0.432 174.304 174.900 -0.273 0.000 1.250 10 G CA -0.614 44.373 45.100 -0.188 0.000 1.028 10 G HN 0.520 nan 8.290 nan 0.000 0.501 11 N N 2.427 121.059 118.700 -0.112 0.000 2.482 11 N HA 0.103 4.842 4.740 -0.001 0.000 0.242 11 N C 0.834 176.362 175.510 0.031 0.000 1.100 11 N CA -1.014 51.974 53.050 -0.104 0.000 0.946 11 N CB 0.335 38.794 38.487 -0.048 0.000 1.227 11 N HN 0.512 nan 8.380 nan 0.000 0.508 12 W N 3.743 124.970 121.300 -0.122 0.000 2.611 12 W HA 0.009 4.669 4.660 -0.000 0.000 0.251 12 W C 1.070 177.549 176.519 -0.066 0.000 1.265 12 W CA -0.194 57.091 57.345 -0.101 0.000 1.295 12 W CB -0.687 28.730 29.460 -0.072 0.000 1.129 12 W HN 0.483 nan 8.180 nan 0.000 0.630 13 K N -1.052 119.410 120.400 0.105 0.000 2.009 13 K HA -0.338 3.981 4.320 -0.001 0.000 0.262 13 K C 0.353 177.004 176.600 0.085 0.000 1.647 13 K CA 1.277 57.581 56.287 0.029 0.000 0.655 13 K CB -1.632 30.872 32.500 0.007 0.000 0.797 13 K HN 0.092 nan 8.250 nan 0.000 0.855 14 M N 2.782 122.422 119.600 0.067 0.000 3.176 14 M HA 0.117 4.596 4.480 -0.001 0.000 0.284 14 M C -1.045 175.306 176.300 0.086 0.000 1.392 14 M CA 0.120 55.468 55.300 0.079 0.000 1.520 14 M CB -0.290 32.345 32.600 0.059 0.000 1.100 14 M HN 0.296 nan 8.290 nan 0.000 0.555 15 N N 2.087 120.857 118.700 0.118 0.000 2.308 15 N HA 0.698 5.437 4.740 -0.001 0.000 0.283 15 N C -0.764 174.782 175.510 0.060 0.000 1.105 15 N CA 0.030 53.121 53.050 0.067 0.000 0.840 15 N CB 2.293 40.792 38.487 0.020 0.000 1.633 15 N HN 0.734 nan 8.380 nan 0.000 0.476 16 G N 1.339 110.138 108.800 -0.001 0.000 2.662 16 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.686 16 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.686 16 G C -1.531 173.337 174.900 -0.053 0.000 1.271 16 G CA -0.539 44.505 45.100 -0.093 0.000 0.816 16 G HN 0.764 nan 8.290 nan 0.000 0.608 17 D N -0.938 119.335 120.400 -0.211 0.000 2.714 17 D HA 0.584 5.223 4.640 -0.001 0.000 0.278 17 D C 1.241 177.166 176.300 -0.626 0.000 1.102 17 D CA -0.739 53.072 54.000 -0.315 0.000 1.108 17 D CB 0.659 41.406 40.800 -0.088 0.000 1.444 17 D HN 0.445 nan 8.370 nan 0.000 0.568 18 K N -0.631 119.369 120.400 -0.666 0.000 2.103 18 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 18 K C 1.704 178.082 176.600 -0.370 0.000 1.048 18 K CA 1.351 57.160 56.287 -0.798 0.000 0.930 18 K CB -0.096 31.945 32.500 -0.766 0.000 0.716 18 K HN 0.355 nan 8.250 nan 0.000 0.444 19 K N 1.074 121.333 120.400 -0.235 0.000 2.001 19 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 19 K C 2.182 178.717 176.600 -0.108 0.000 1.048 19 K CA 2.051 58.263 56.287 -0.125 0.000 0.932 19 K CB -0.132 32.308 32.500 -0.101 0.000 0.715 19 K HN 0.113 nan 8.250 nan 0.000 0.437 20 S N -0.174 115.436 115.700 -0.150 0.000 2.414 20 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 20 S C 1.871 176.354 174.600 -0.195 0.000 1.022 20 S CA 0.571 58.680 58.200 -0.152 0.000 0.958 20 S CB -0.245 62.859 63.200 -0.159 0.000 0.797 20 S HN 0.173 nan 8.310 nan 0.000 0.493 21 L N 2.411 123.493 121.223 -0.235 0.000 2.109 21 L HA 0.272 4.611 4.340 -0.001 0.000 0.207 21 L C 2.735 179.585 176.870 -0.033 0.000 1.086 21 L CA 1.413 56.092 54.840 -0.268 0.000 0.760 21 L CB -1.672 40.234 42.059 -0.255 0.000 0.910 21 L HN 0.481 nan 8.230 nan 0.000 0.437 22 G N -0.933 107.952 108.800 0.143 0.000 2.440 22 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 22 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 22 G C 1.542 176.481 174.900 0.066 0.000 1.154 22 G CA 0.792 46.004 45.100 0.186 0.000 0.767 22 G HN 0.437 nan 8.290 nan 0.000 0.552 23 E N -0.497 119.708 120.200 0.007 0.000 2.072 23 E HA -0.035 4.315 4.350 -0.001 0.000 0.191 23 E C 2.384 178.993 176.600 0.015 0.000 0.985 23 E CA 0.460 56.870 56.400 0.015 0.000 0.801 23 E CB -0.155 29.529 29.700 -0.027 0.000 0.750 23 E HN 0.309 nan 8.360 nan 0.000 0.452 24 L N 1.071 122.246 121.223 -0.081 0.000 1.994 24 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 24 L C 2.062 178.912 176.870 -0.033 0.000 1.071 24 L CA 1.596 56.360 54.840 -0.127 0.000 0.745 24 L CB -0.264 41.576 42.059 -0.364 0.000 0.892 24 L HN 0.131 nan 8.230 nan 0.000 0.431 25 I N -1.486 119.077 120.570 -0.013 0.000 2.179 25 I HA -0.346 3.823 4.170 -0.001 0.000 0.242 25 I C 2.511 178.668 176.117 0.066 0.000 1.088 25 I CA 1.537 62.873 61.300 0.061 0.000 1.357 25 I CB -0.457 37.565 38.000 0.036 0.000 1.051 25 I HN 0.415 nan 8.210 nan 0.000 0.409 26 H N 0.739 119.802 119.070 -0.011 0.000 2.352 26 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 26 H C 2.225 177.557 175.328 0.007 0.000 1.097 26 H CA 2.385 58.431 56.048 -0.004 0.000 1.311 26 H CB -0.196 29.562 29.762 -0.006 0.000 1.377 26 H HN 0.161 nan 8.280 nan 0.000 0.504 27 T N 0.919 115.472 114.554 -0.002 0.000 2.708 27 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 27 T C 2.293 176.971 174.700 -0.037 0.000 1.037 27 T CA 1.207 63.283 62.100 -0.040 0.000 1.146 27 T CB -0.368 68.513 68.868 0.022 0.000 0.865 27 T HN 0.239 nan 8.240 nan 0.000 0.435 28 L N 1.227 122.464 121.223 0.023 0.000 2.012 28 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 28 L C 2.468 179.342 176.870 0.007 0.000 1.073 28 L CA 1.349 56.226 54.840 0.062 0.000 0.748 28 L CB -0.583 41.563 42.059 0.146 0.000 0.891 28 L HN 0.261 nan 8.230 nan 0.000 0.431 29 N N 0.090 118.773 118.700 -0.028 0.000 2.272 29 N HA -0.131 4.608 4.740 -0.001 0.000 0.185 29 N C 1.623 177.078 175.510 -0.092 0.000 1.014 29 N CA 1.441 54.459 53.050 -0.053 0.000 0.870 29 N CB -0.349 38.101 38.487 -0.061 0.000 0.975 29 N HN 0.384 nan 8.380 nan 0.000 0.433 30 G N -0.642 108.068 108.800 -0.150 0.000 2.744 30 G HA2 0.278 4.237 3.960 -0.001 0.000 0.211 30 G HA3 0.278 4.237 3.960 -0.001 0.000 0.211 30 G C 0.456 175.309 174.900 -0.077 0.000 1.146 30 G CA 0.361 45.376 45.100 -0.143 0.000 0.787 30 G HN 0.425 nan 8.290 nan 0.000 0.534 31 A N 0.446 123.235 122.820 -0.052 0.000 2.425 31 A HA 0.474 4.793 4.320 -0.001 0.000 0.242 31 A C 0.273 177.842 177.584 -0.026 0.000 1.077 31 A CA -0.267 51.753 52.037 -0.028 0.000 0.781 31 A CB 0.279 19.275 19.000 -0.007 0.000 1.020 31 A HN 0.263 nan 8.150 nan 0.000 0.494 32 K N 1.962 122.349 120.400 -0.022 0.000 2.167 32 K HA 0.281 4.600 4.320 -0.001 0.000 0.275 32 K C -0.931 175.655 176.600 -0.024 0.000 1.103 32 K CA 0.369 56.642 56.287 -0.024 0.000 0.963 32 K CB -0.149 32.338 32.500 -0.022 0.000 1.243 32 K HN 0.500 nan 8.250 nan 0.000 0.407 33 L N 1.278 122.485 121.223 -0.027 0.000 2.325 33 L HA 0.226 4.565 4.340 -0.001 0.000 0.279 33 L C 0.669 177.521 176.870 -0.031 0.000 1.054 33 L CA -0.760 54.063 54.840 -0.027 0.000 0.804 33 L CB 1.690 43.731 42.059 -0.030 0.000 1.200 33 L HN 0.424 nan 8.230 nan 0.000 0.436 34 S N 1.245 116.933 115.700 -0.019 0.000 2.498 34 S HA 0.193 4.662 4.470 -0.001 0.000 0.281 34 S C 1.150 175.738 174.600 -0.019 0.000 1.265 34 S CA -0.052 58.122 58.200 -0.042 0.000 1.071 34 S CB 1.079 64.298 63.200 0.031 0.000 0.894 34 S HN 0.716 nan 8.310 nan 0.000 0.491 35 A N 4.470 127.262 122.820 -0.047 0.000 2.076 35 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 35 A C 1.799 179.394 177.584 0.018 0.000 1.160 35 A CA 1.544 53.571 52.037 -0.017 0.000 0.653 35 A CB -0.458 18.525 19.000 -0.028 0.000 0.801 35 A HN 0.837 nan 8.150 nan 0.000 0.455 36 D N -0.349 120.073 120.400 0.036 0.000 2.264 36 D HA -0.027 4.612 4.640 -0.001 0.000 0.208 36 D C 0.144 176.528 176.300 0.140 0.000 0.966 36 D CA 0.903 54.960 54.000 0.096 0.000 0.864 36 D CB -0.082 40.809 40.800 0.152 0.000 0.933 36 D HN 0.314 nan 8.370 nan 0.000 0.499 37 T N 0.511 115.141 114.554 0.127 0.000 2.767 37 T HA 0.185 4.535 4.350 -0.001 0.000 0.288 37 T C -0.001 174.699 174.700 0.001 0.000 0.963 37 T CA -0.562 61.622 62.100 0.139 0.000 1.019 37 T CB 2.041 71.013 68.868 0.174 0.000 0.923 37 T HN -0.056 nan 8.240 nan 0.000 0.468 38 E N 3.232 123.394 120.200 -0.063 0.000 2.105 38 E HA 0.372 4.722 4.350 -0.001 0.000 0.285 38 E C -0.942 175.346 176.600 -0.520 0.000 1.055 38 E CA -0.491 55.800 56.400 -0.182 0.000 0.843 38 E CB 0.427 30.115 29.700 -0.021 0.000 1.067 38 E HN 0.307 nan 8.360 nan 0.000 0.398 39 V N 4.943 124.632 119.914 -0.374 0.000 2.483 39 V HA 0.450 4.569 4.120 -0.001 0.000 0.295 39 V C -0.295 175.565 176.094 -0.390 0.000 1.035 39 V CA -0.743 61.318 62.300 -0.398 0.000 0.896 39 V CB 1.716 33.430 31.823 -0.182 0.000 0.986 39 V HN 0.477 nan 8.190 nan 0.000 0.447 40 V N 2.722 122.364 119.914 -0.453 0.000 2.760 40 V HA 0.443 4.562 4.120 -0.001 0.000 0.309 40 V C -0.696 175.243 176.094 -0.259 0.000 1.077 40 V CA -0.492 61.576 62.300 -0.386 0.000 0.910 40 V CB 2.193 33.606 31.823 -0.684 0.000 1.008 40 V HN 0.968 nan 8.190 nan 0.000 0.424 41 C N 3.096 122.228 119.300 -0.280 0.000 2.319 41 C HA 0.710 5.170 4.460 -0.001 0.000 0.323 41 C C 0.930 175.521 174.990 -0.665 0.000 1.277 41 C CA -0.815 57.892 59.018 -0.519 0.000 1.517 41 C CB 0.708 28.120 27.740 -0.546 0.000 2.206 41 C HN 1.104 nan 8.230 nan 0.000 0.486 42 G N 2.732 111.116 108.800 -0.695 0.000 2.391 42 G HA2 0.529 4.489 3.960 -0.001 0.000 0.305 42 G HA3 0.529 4.489 3.960 -0.001 0.000 0.305 42 G C 0.077 174.578 174.900 -0.664 0.000 1.072 42 G CA 0.098 44.894 45.100 -0.506 0.000 1.016 42 G HN 1.108 nan 8.290 nan 0.000 0.418 43 A N 4.876 127.402 122.820 -0.489 0.000 2.295 43 A HA 0.866 5.186 4.320 -0.001 0.000 0.318 43 A C -2.312 175.319 177.584 0.078 0.000 1.134 43 A CA -1.620 50.319 52.037 -0.163 0.000 0.827 43 A CB 1.109 20.097 19.000 -0.020 0.000 1.136 43 A HN 0.486 nan 8.150 nan 0.000 0.493 44 P HA 0.014 nan 4.420 nan 0.000 0.266 44 P C 1.032 178.384 177.300 0.087 0.000 1.195 44 P CA 0.601 63.793 63.100 0.152 0.000 0.768 44 P CB 0.692 32.528 31.700 0.226 0.000 0.838 45 S N 3.048 118.750 115.700 0.002 0.000 2.370 45 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 45 S C 1.843 176.423 174.600 -0.034 0.000 1.033 45 S CA 1.095 59.287 58.200 -0.012 0.000 1.011 45 S CB -1.411 61.768 63.200 -0.036 0.000 0.852 45 S HN 0.500 nan 8.310 nan 0.000 0.457 46 I N -0.134 120.350 120.570 -0.143 0.000 2.700 46 I HA -0.115 4.054 4.170 -0.001 0.000 0.261 46 I C 0.956 176.907 176.117 -0.277 0.000 1.219 46 I CA 1.235 62.366 61.300 -0.281 0.000 1.463 46 I CB 0.019 37.736 38.000 -0.472 0.000 1.092 46 I HN 0.357 nan 8.210 nan 0.000 0.452 47 Y N -1.338 119.028 120.300 0.110 0.000 2.557 47 Y HA 0.213 4.762 4.550 -0.001 0.000 0.247 47 Y C 1.743 177.792 175.900 0.248 0.000 1.164 47 Y CA -0.596 57.626 58.100 0.203 0.000 1.218 47 Y CB 0.384 39.001 38.460 0.262 0.000 1.210 47 Y HN 0.014 nan 8.280 nan 0.000 0.529 48 L N 0.093 121.471 121.223 0.259 0.000 2.017 48 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 48 L C 2.264 179.232 176.870 0.163 0.000 1.073 48 L CA 1.610 56.551 54.840 0.168 0.000 0.745 48 L CB -0.229 41.882 42.059 0.085 0.000 0.894 48 L HN 0.274 nan 8.230 nan 0.000 0.432 49 D N -0.077 120.423 120.400 0.168 0.000 2.097 49 D HA -0.275 4.365 4.640 -0.001 0.000 0.195 49 D C 2.067 178.485 176.300 0.197 0.000 0.989 49 D CA 1.321 55.410 54.000 0.150 0.000 0.827 49 D CB -0.108 40.773 40.800 0.135 0.000 0.966 49 D HN 0.267 nan 8.370 nan 0.000 0.456 50 F N 1.067 121.095 119.950 0.131 0.000 2.095 50 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 50 F C 2.172 178.049 175.800 0.128 0.000 1.104 50 F CA 2.051 60.128 58.000 0.129 0.000 1.232 50 F CB -0.313 38.788 39.000 0.167 0.000 0.987 50 F HN 0.006 nan 8.300 nan 0.000 0.475 51 A N 0.443 123.333 122.820 0.117 0.000 1.940 51 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 51 A C 2.137 179.699 177.584 -0.036 0.000 1.176 51 A CA 1.925 53.985 52.037 0.037 0.000 0.631 51 A CB -0.765 18.351 19.000 0.194 0.000 0.814 51 A HN 0.466 nan 8.150 nan 0.000 0.446 52 R N -0.205 120.295 120.500 -0.000 0.000 2.093 52 R HA -0.023 4.316 4.340 -0.001 0.000 0.224 52 R C 2.159 178.441 176.300 -0.029 0.000 1.101 52 R CA 1.820 57.919 56.100 -0.003 0.000 0.979 52 R CB -0.648 29.666 30.300 0.023 0.000 0.877 52 R HN 0.656 nan 8.270 nan 0.000 0.441 53 Q N -0.093 119.679 119.800 -0.047 0.000 2.061 53 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 53 Q C 1.668 177.604 176.000 -0.106 0.000 0.984 53 Q CA 1.713 57.482 55.803 -0.058 0.000 0.846 53 Q CB 0.004 28.718 28.738 -0.039 0.000 0.902 53 Q HN 0.110 nan 8.270 nan 0.000 0.421 54 K N 0.163 120.428 120.400 -0.225 0.000 2.137 54 K HA 0.080 4.399 4.320 -0.001 0.000 0.202 54 K C 0.733 177.267 176.600 -0.110 0.000 1.052 54 K CA 0.287 56.435 56.287 -0.231 0.000 0.961 54 K CB -0.095 32.110 32.500 -0.491 0.000 0.741 54 K HN 0.176 nan 8.250 nan 0.000 0.452 55 L N 2.289 123.466 121.223 -0.077 0.000 2.426 55 L HA 0.006 4.346 4.340 -0.001 0.000 0.271 55 L C 0.330 177.198 176.870 -0.005 0.000 1.169 55 L CA -0.302 54.533 54.840 -0.009 0.000 0.836 55 L CB 0.314 42.388 42.059 0.025 0.000 1.112 55 L HN 0.110 nan 8.230 nan 0.000 0.465 56 D N 1.723 122.127 120.400 0.006 0.000 2.533 56 D HA 0.026 4.665 4.640 -0.001 0.000 0.236 56 D C 1.003 177.311 176.300 0.013 0.000 1.137 56 D CA 0.658 54.662 54.000 0.007 0.000 0.867 56 D CB 1.229 42.033 40.800 0.007 0.000 1.170 56 D HN 0.607 nan 8.370 nan 0.000 0.474 57 A N 4.436 127.264 122.820 0.013 0.000 2.032 57 A HA -0.240 4.080 4.320 -0.001 0.000 0.221 57 A C 1.817 179.419 177.584 0.030 0.000 1.165 57 A CA 1.354 53.404 52.037 0.021 0.000 0.645 57 A CB -0.323 18.688 19.000 0.018 0.000 0.807 57 A HN 0.691 nan 8.150 nan 0.000 0.453 58 K N -0.844 119.570 120.400 0.024 0.000 2.366 58 K HA 0.123 4.442 4.320 -0.001 0.000 0.198 58 K C -0.110 176.505 176.600 0.025 0.000 1.044 58 K CA 0.362 56.665 56.287 0.027 0.000 0.973 58 K CB -0.040 32.470 32.500 0.017 0.000 0.767 58 K HN 0.492 nan 8.250 nan 0.000 0.475 59 I N 1.558 122.141 120.570 0.022 0.000 2.342 59 I HA 0.093 4.263 4.170 -0.001 0.000 0.291 59 I C 0.761 176.896 176.117 0.030 0.000 1.010 59 I CA -0.590 60.717 61.300 0.013 0.000 1.308 59 I CB 1.402 39.417 38.000 0.025 0.000 1.400 59 I HN -0.022 nan 8.210 nan 0.000 0.488 60 G N 5.247 114.067 108.800 0.033 0.000 2.537 60 G HA2 0.549 4.508 3.960 -0.001 0.000 0.273 60 G HA3 0.549 4.508 3.960 -0.001 0.000 0.273 60 G C -0.760 174.167 174.900 0.044 0.000 1.189 60 G CA -0.306 44.866 45.100 0.121 0.000 0.881 60 G HN 0.369 nan 8.290 nan 0.000 0.535 61 V N 0.203 120.192 119.914 0.125 0.000 2.588 61 V HA 0.692 4.811 4.120 -0.001 0.000 0.304 61 V C 0.132 176.286 176.094 0.100 0.000 1.042 61 V CA -0.701 61.608 62.300 0.015 0.000 0.877 61 V CB 1.443 33.268 31.823 0.003 0.000 0.996 61 V HN 1.128 nan 8.190 nan 0.000 0.425 62 A N 3.668 126.481 122.820 -0.012 0.000 2.331 62 A HA 0.918 5.238 4.320 -0.001 0.000 0.320 62 A C 0.210 177.784 177.584 -0.017 0.000 1.138 62 A CA -0.225 51.850 52.037 0.063 0.000 0.790 62 A CB 1.303 20.309 19.000 0.011 0.000 1.206 62 A HN 1.365 nan 8.150 nan 0.000 0.470 63 A N 1.442 124.279 122.820 0.029 0.000 2.425 63 A HA 0.360 4.680 4.320 -0.001 0.000 0.242 63 A C 0.701 178.278 177.584 -0.013 0.000 1.077 63 A CA 0.021 52.059 52.037 0.002 0.000 0.781 63 A CB 0.052 19.063 19.000 0.017 0.000 1.020 63 A HN 0.899 nan 8.150 nan 0.000 0.494 64 Q N -0.194 119.586 119.800 -0.034 0.000 2.403 64 Q HA 0.089 4.428 4.340 -0.001 0.000 0.203 64 Q C -0.283 175.698 176.000 -0.032 0.000 0.932 64 Q CA 0.320 56.093 55.803 -0.051 0.000 0.945 64 Q CB 0.163 28.856 28.738 -0.076 0.000 1.045 64 Q HN 0.731 nan 8.270 nan 0.000 0.511 65 N N -1.256 117.435 118.700 -0.014 0.000 4.046 65 N HA 0.194 4.933 4.740 -0.001 0.000 0.217 65 N C -1.848 173.669 175.510 0.012 0.000 1.317 65 N CA -0.476 52.573 53.050 -0.002 0.000 0.871 65 N CB 0.898 39.370 38.487 -0.025 0.000 1.461 65 N HN 0.127 nan 8.380 nan 0.000 0.489 66 C N -1.277 118.042 119.300 0.031 0.000 3.316 66 C HA 0.774 5.234 4.460 -0.001 0.000 0.360 66 C C -1.102 173.957 174.990 0.114 0.000 1.560 66 C CA -0.863 58.192 59.018 0.061 0.000 1.229 66 C CB 0.533 28.305 27.740 0.053 0.000 1.823 66 C HN 0.679 nan 8.230 nan 0.000 0.440 67 Y N 1.285 121.560 120.300 -0.042 0.000 2.654 67 Y HA 0.624 5.174 4.550 -0.000 0.000 0.327 67 Y C 1.373 177.225 175.900 -0.080 0.000 1.122 67 Y CA -0.724 57.310 58.100 -0.110 0.000 1.227 67 Y CB 1.399 39.748 38.460 -0.186 0.000 1.370 67 Y HN 0.853 nan 8.280 nan 0.000 0.528 68 K N 0.497 120.376 120.400 -0.869 0.000 2.358 68 K HA 0.410 4.730 4.320 -0.001 0.000 0.197 68 K C -0.883 175.163 176.600 -0.923 0.000 1.025 68 K CA 0.299 56.176 56.287 -0.683 0.000 1.104 68 K CB 0.012 32.064 32.500 -0.746 0.000 0.855 68 K HN 0.256 nan 8.250 nan 0.000 0.531 69 V N -3.550 115.917 119.914 -0.745 0.000 3.130 69 V HA 0.437 4.556 4.120 -0.001 0.000 0.310 69 V C -2.603 173.401 176.094 -0.150 0.000 1.158 69 V CA -2.166 59.728 62.300 -0.677 0.000 1.029 69 V CB 2.024 33.679 31.823 -0.280 0.000 1.057 69 V HN -0.224 nan 8.190 nan 0.000 0.436 70 P HA 0.136 nan 4.420 nan 0.000 0.231 70 P C -0.206 177.179 177.300 0.140 0.000 1.168 70 P CA 0.912 64.136 63.100 0.208 0.000 0.779 70 P CB 0.020 31.826 31.700 0.177 0.000 0.844 71 K N -2.829 117.653 120.400 0.136 0.000 2.642 71 K HA 0.642 4.961 4.320 -0.001 0.000 0.290 71 K C -1.013 175.719 176.600 0.220 0.000 1.006 71 K CA -0.831 55.546 56.287 0.151 0.000 0.869 71 K CB 1.170 33.727 32.500 0.095 0.000 1.499 71 K HN 0.012 nan 8.250 nan 0.000 0.403 72 G N -0.364 108.560 108.800 0.207 0.000 2.356 72 G HA2 0.382 4.342 3.960 -0.001 0.000 0.300 72 G HA3 0.382 4.342 3.960 -0.001 0.000 0.300 72 G C -1.415 173.432 174.900 -0.088 0.000 1.331 72 G CA -0.497 44.692 45.100 0.149 0.000 0.905 72 G HN 0.883 nan 8.290 nan 0.000 0.587 73 A N 0.051 122.586 122.820 -0.475 0.000 3.030 73 A HA 0.607 4.926 4.320 -0.001 0.000 0.273 73 A C -0.541 176.487 177.584 -0.927 0.000 1.841 73 A CA 0.179 51.883 52.037 -0.556 0.000 1.479 73 A CB -1.238 17.496 19.000 -0.444 0.000 1.048 73 A HN 0.955 nan 8.150 nan 0.000 0.612 74 F N 0.461 120.349 119.950 -0.104 0.000 2.660 74 F HA 0.204 4.730 4.527 -0.001 0.000 0.352 74 F C 0.682 176.374 175.800 -0.181 0.000 1.257 74 F CA -0.591 57.284 58.000 -0.208 0.000 1.200 74 F CB 0.711 39.483 39.000 -0.381 0.000 1.473 74 F HN 0.144 nan 8.300 nan 0.000 0.561 75 T N 1.189 115.713 114.554 -0.050 0.000 2.871 75 T HA 0.349 4.698 4.350 -0.001 0.000 0.296 75 T C 1.177 175.847 174.700 -0.052 0.000 0.998 75 T CA 1.650 63.720 62.100 -0.050 0.000 1.162 75 T CB 0.506 69.339 68.868 -0.059 0.000 0.947 75 T HN 0.995 nan 8.240 nan 0.000 0.536 76 G N 3.036 111.806 108.800 -0.050 0.000 2.213 76 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.236 76 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.236 76 G C 0.029 174.885 174.900 -0.074 0.000 0.991 76 G CA -0.382 44.678 45.100 -0.067 0.000 0.629 76 G HN 0.610 nan 8.290 nan 0.000 0.517 77 E N 0.642 120.801 120.200 -0.068 0.000 2.283 77 E HA 0.669 5.018 4.350 -0.001 0.000 0.271 77 E C 0.803 177.402 176.600 -0.002 0.000 1.031 77 E CA -0.275 56.086 56.400 -0.066 0.000 0.868 77 E CB 1.653 31.254 29.700 -0.166 0.000 1.094 77 E HN 0.848 nan 8.360 nan 0.000 0.401 78 I N -2.161 118.423 120.570 0.023 0.000 2.740 78 I HA 0.593 4.763 4.170 -0.001 0.000 0.303 78 I C -0.186 175.983 176.117 0.087 0.000 1.044 78 I CA -0.913 60.415 61.300 0.046 0.000 1.064 78 I CB 2.237 40.250 38.000 0.022 0.000 1.249 78 I HN 0.337 nan 8.210 nan 0.000 0.433 79 S N 2.150 117.904 115.700 0.091 0.000 2.607 79 S HA 0.619 5.088 4.470 -0.001 0.000 0.303 79 S C -2.237 172.405 174.600 0.069 0.000 1.086 79 S CA -1.462 56.810 58.200 0.121 0.000 0.995 79 S CB 1.772 65.065 63.200 0.155 0.000 1.084 79 S HN 0.542 nan 8.310 nan 0.000 0.507 80 P HA -0.161 nan 4.420 nan 0.000 0.216 80 P C 1.587 178.864 177.300 -0.038 0.000 1.154 80 P CA 2.260 65.333 63.100 -0.046 0.000 0.865 80 P CB -0.211 31.378 31.700 -0.185 0.000 0.789 81 A N -1.213 121.602 122.820 -0.010 0.000 1.940 81 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 81 A C 2.176 179.764 177.584 0.006 0.000 1.176 81 A CA 2.053 54.088 52.037 -0.004 0.000 0.631 81 A CB -1.398 17.618 19.000 0.027 0.000 0.814 81 A HN 0.143 nan 8.150 nan 0.000 0.446 82 M N -0.955 118.659 119.600 0.022 0.000 2.132 82 M HA -0.065 4.414 4.480 -0.001 0.000 0.263 82 M C 2.067 178.376 176.300 0.015 0.000 1.065 82 M CA 1.461 56.775 55.300 0.022 0.000 1.122 82 M CB -0.503 32.115 32.600 0.031 0.000 1.365 82 M HN 0.380 nan 8.290 nan 0.000 0.411 83 I N 0.029 120.605 120.570 0.009 0.000 2.226 83 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 83 I C 2.464 178.579 176.117 -0.003 0.000 1.100 83 I CA 1.326 62.630 61.300 0.007 0.000 1.374 83 I CB -0.400 37.602 38.000 0.003 0.000 1.057 83 I HN 0.232 nan 8.210 nan 0.000 0.413 84 K N 0.293 120.681 120.400 -0.021 0.000 2.097 84 K HA -0.233 4.086 4.320 -0.001 0.000 0.205 84 K C 1.730 178.322 176.600 -0.012 0.000 1.050 84 K CA 1.781 58.050 56.287 -0.029 0.000 0.938 84 K CB -0.265 32.206 32.500 -0.047 0.000 0.718 84 K HN 0.247 nan 8.250 nan 0.000 0.442 85 D N 1.277 121.675 120.400 -0.003 0.000 2.149 85 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 85 D C 1.529 177.836 176.300 0.013 0.000 0.990 85 D CA 1.014 55.017 54.000 0.005 0.000 0.839 85 D CB 0.038 40.844 40.800 0.011 0.000 0.948 85 D HN 0.294 nan 8.370 nan 0.000 0.460 86 I N -3.807 116.774 120.570 0.018 0.000 3.793 86 I HA 0.465 4.635 4.170 -0.001 0.000 0.315 86 I C 1.497 177.629 176.117 0.025 0.000 1.275 86 I CA 0.488 61.805 61.300 0.029 0.000 1.214 86 I CB 0.280 38.305 38.000 0.042 0.000 1.018 86 I HN 0.065 nan 8.210 nan 0.000 0.439 87 G N 0.526 109.334 108.800 0.014 0.000 2.157 87 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.239 87 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.239 87 G C 0.417 175.326 174.900 0.015 0.000 0.982 87 G CA -0.116 44.990 45.100 0.011 0.000 0.650 87 G HN 0.953 nan 8.290 nan 0.000 0.527 88 A N -0.201 122.632 122.820 0.021 0.000 2.322 88 A HA 0.880 5.199 4.320 -0.001 0.000 0.269 88 A C 1.116 178.705 177.584 0.008 0.000 1.094 88 A CA 0.788 52.848 52.037 0.038 0.000 0.807 88 A CB 1.152 20.180 19.000 0.048 0.000 1.047 88 A HN 1.829 nan 8.150 nan 0.000 0.487 89 A N 0.501 123.333 122.820 0.019 0.000 2.603 89 A HA 0.505 4.825 4.320 -0.001 0.000 0.277 89 A C -0.527 176.865 177.584 -0.320 0.000 1.158 89 A CA -0.250 51.696 52.037 -0.151 0.000 0.962 89 A CB 0.079 18.958 19.000 -0.201 0.000 1.189 89 A HN 0.736 nan 8.150 nan 0.000 0.552 90 W N -2.299 118.990 121.300 -0.018 0.000 3.033 90 W HA 0.591 5.251 4.660 0.000 0.000 0.336 90 W C -0.826 175.676 176.519 -0.028 0.000 1.173 90 W CA -0.738 56.600 57.345 -0.012 0.000 1.185 90 W CB 1.903 31.375 29.460 0.020 0.000 1.425 90 W HN 0.029 nan 8.180 nan 0.000 0.536 91 V N 4.071 124.138 119.914 0.254 0.000 2.760 91 V HA 0.580 4.700 4.120 -0.001 0.000 0.309 91 V C -0.855 175.326 176.094 0.145 0.000 1.077 91 V CA -1.056 61.325 62.300 0.136 0.000 0.910 91 V CB 1.608 33.465 31.823 0.057 0.000 1.008 91 V HN 0.486 nan 8.190 nan 0.000 0.424 92 I N 6.814 127.436 120.570 0.087 0.000 2.395 92 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 92 I C -0.449 175.704 176.117 0.060 0.000 1.023 92 I CA -0.160 61.185 61.300 0.075 0.000 1.350 92 I CB 1.140 39.173 38.000 0.055 0.000 1.409 92 I HN 0.400 nan 8.210 nan 0.000 0.507 93 L N 4.620 125.875 121.223 0.054 0.000 2.401 93 L HA 0.523 4.863 4.340 -0.001 0.000 0.266 93 L C 0.743 177.630 176.870 0.029 0.000 0.991 93 L CA -0.635 54.224 54.840 0.033 0.000 0.818 93 L CB 1.972 44.033 42.059 0.005 0.000 1.321 93 L HN 0.862 nan 8.230 nan 0.000 0.413 94 G N 0.363 109.178 108.800 0.025 0.000 2.160 94 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.251 94 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.251 94 G C 0.328 175.234 174.900 0.010 0.000 1.008 94 G CA 0.193 45.294 45.100 0.001 0.000 0.724 94 G HN 0.796 nan 8.290 nan 0.000 0.514 95 H N 0.671 119.727 119.070 -0.023 0.000 2.929 95 H HA 0.218 4.773 4.556 -0.001 0.000 0.358 95 H C 1.871 177.187 175.328 -0.020 0.000 1.111 95 H CA 1.082 57.120 56.048 -0.017 0.000 1.409 95 H CB 0.997 30.760 29.762 0.002 0.000 1.373 95 H HN 0.242 nan 8.280 nan 0.000 0.610 96 S N 2.980 118.472 115.700 -0.346 0.000 2.380 96 S HA -0.236 4.234 4.470 -0.001 0.000 0.229 96 S C 1.691 176.387 174.600 0.161 0.000 1.043 96 S CA 2.103 60.272 58.200 -0.052 0.000 1.038 96 S CB -0.070 63.052 63.200 -0.130 0.000 0.872 96 S HN 0.770 nan 8.310 nan 0.000 0.456 97 E N -0.057 120.374 120.200 0.385 0.000 2.150 97 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 97 E C 2.493 179.269 176.600 0.294 0.000 0.985 97 E CA 0.811 57.395 56.400 0.305 0.000 0.814 97 E CB 0.007 29.899 29.700 0.320 0.000 0.752 97 E HN 0.287 nan 8.360 nan 0.000 0.466 98 R N 0.557 121.217 120.500 0.266 0.000 2.092 98 R HA -0.012 4.327 4.340 -0.001 0.000 0.231 98 R C 2.098 178.449 176.300 0.085 0.000 1.119 98 R CA 1.129 57.364 56.100 0.225 0.000 0.970 98 R CB -0.439 29.937 30.300 0.127 0.000 0.864 98 R HN 0.212 nan 8.270 nan 0.000 0.440 99 R N -0.538 119.896 120.500 -0.111 0.000 2.073 99 R HA -0.007 4.332 4.340 -0.001 0.000 0.229 99 R C 1.668 177.750 176.300 -0.362 0.000 1.120 99 R CA 1.076 56.968 56.100 -0.347 0.000 0.967 99 R CB -0.109 29.749 30.300 -0.738 0.000 0.862 99 R HN 0.395 nan 8.270 nan 0.000 0.436 100 H N -1.247 117.840 119.070 0.029 0.000 2.855 100 H HA 0.185 4.740 4.556 -0.001 0.000 0.259 100 H C 1.934 177.215 175.328 -0.077 0.000 0.972 100 H CA 0.417 56.457 56.048 -0.013 0.000 1.213 100 H CB 0.627 30.382 29.762 -0.011 0.000 1.451 100 H HN -0.044 nan 8.280 nan 0.000 0.484 101 V N -0.104 119.774 119.914 -0.060 0.000 2.575 101 V HA -0.039 4.080 4.120 -0.001 0.000 0.242 101 V C 1.159 176.919 176.094 -0.557 0.000 1.045 101 V CA 1.139 63.209 62.300 -0.383 0.000 1.065 101 V CB -0.195 31.244 31.823 -0.640 0.000 0.717 101 V HN 0.109 nan 8.190 nan 0.000 0.467 102 F N 0.493 120.457 119.950 0.024 0.000 2.661 102 F HA 0.552 5.078 4.527 -0.001 0.000 0.306 102 F C 1.689 177.492 175.800 0.004 0.000 1.094 102 F CA 0.307 58.315 58.000 0.013 0.000 1.254 102 F CB 0.094 39.100 39.000 0.010 0.000 1.040 102 F HN 0.218 nan 8.300 nan 0.000 0.562 103 G N 1.036 109.893 108.800 0.095 0.000 2.176 103 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.252 103 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.252 103 G C -0.017 174.911 174.900 0.046 0.000 1.024 103 G CA -0.261 44.871 45.100 0.054 0.000 0.755 103 G HN 0.410 nan 8.290 nan 0.000 0.507 104 E N 1.127 121.350 120.200 0.038 0.000 2.257 104 E HA 0.394 4.743 4.350 -0.001 0.000 0.278 104 E C 1.095 177.687 176.600 -0.014 0.000 1.049 104 E CA 0.354 56.769 56.400 0.025 0.000 0.876 104 E CB 0.752 30.471 29.700 0.032 0.000 1.035 104 E HN 0.559 nan 8.360 nan 0.000 0.419 105 S N 2.549 118.248 115.700 -0.002 0.000 2.634 105 S HA 0.087 4.556 4.470 -0.001 0.000 0.261 105 S C 0.701 175.289 174.600 -0.019 0.000 1.271 105 S CA -0.713 57.482 58.200 -0.008 0.000 0.985 105 S CB 1.074 64.276 63.200 0.004 0.000 0.968 105 S HN 0.418 nan 8.310 nan 0.000 0.568 106 D N 0.329 120.719 120.400 -0.017 0.000 2.144 106 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 106 D C 1.725 178.010 176.300 -0.024 0.000 0.978 106 D CA 1.148 55.135 54.000 -0.021 0.000 0.833 106 D CB -0.212 40.580 40.800 -0.013 0.000 0.961 106 D HN 0.804 nan 8.370 nan 0.000 0.470 107 E N 0.300 120.490 120.200 -0.018 0.000 2.051 107 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 107 E C 2.159 178.734 176.600 -0.043 0.000 0.991 107 E CA 0.426 56.812 56.400 -0.024 0.000 0.799 107 E CB 0.015 29.707 29.700 -0.015 0.000 0.748 107 E HN 0.049 nan 8.360 nan 0.000 0.449 108 L N 1.192 122.390 121.223 -0.040 0.000 2.017 108 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 108 L C 2.123 178.947 176.870 -0.075 0.000 1.073 108 L CA 1.514 56.316 54.840 -0.063 0.000 0.745 108 L CB -0.462 41.580 42.059 -0.028 0.000 0.894 108 L HN 0.204 nan 8.230 nan 0.000 0.432 109 I N -0.464 120.075 120.570 -0.051 0.000 2.163 109 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 109 I C 2.504 178.584 176.117 -0.063 0.000 1.085 109 I CA 1.468 62.738 61.300 -0.051 0.000 1.347 109 I CB -1.153 36.823 38.000 -0.040 0.000 1.044 109 I HN 0.423 nan 8.210 nan 0.000 0.408 110 G N -0.107 108.657 108.800 -0.059 0.000 2.440 110 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 110 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 110 G C 1.571 176.426 174.900 -0.075 0.000 1.154 110 G CA 0.625 45.688 45.100 -0.061 0.000 0.767 110 G HN 0.419 nan 8.290 nan 0.000 0.552 111 Q N 0.036 119.782 119.800 -0.090 0.000 2.084 111 Q HA -0.048 4.292 4.340 -0.001 0.000 0.202 111 Q C 2.627 178.556 176.000 -0.118 0.000 0.978 111 Q CA 1.292 57.025 55.803 -0.117 0.000 0.844 111 Q CB -0.132 28.506 28.738 -0.167 0.000 0.898 111 Q HN 0.420 nan 8.270 nan 0.000 0.426 112 K N -0.021 120.303 120.400 -0.127 0.000 2.057 112 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 112 K C 2.063 178.630 176.600 -0.055 0.000 1.049 112 K CA 1.317 57.546 56.287 -0.097 0.000 0.931 112 K CB -0.071 32.378 32.500 -0.086 0.000 0.714 112 K HN 0.038 nan 8.250 nan 0.000 0.440 113 V N 1.217 121.087 119.914 -0.073 0.000 2.358 113 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 113 V C 2.329 178.363 176.094 -0.100 0.000 1.047 113 V CA 1.941 64.185 62.300 -0.093 0.000 1.035 113 V CB -0.589 31.165 31.823 -0.115 0.000 0.658 113 V HN 0.349 nan 8.190 nan 0.000 0.452 114 A N -0.505 122.268 122.820 -0.079 0.000 1.908 114 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 114 A C 2.137 179.704 177.584 -0.029 0.000 1.181 114 A CA 2.467 54.465 52.037 -0.065 0.000 0.627 114 A CB -0.780 18.191 19.000 -0.050 0.000 0.818 114 A HN 0.712 nan 8.150 nan 0.000 0.445 115 H N -0.175 118.821 119.070 -0.123 0.000 2.307 115 H HA 0.141 4.696 4.556 -0.002 0.000 0.303 115 H C 2.263 177.528 175.328 -0.104 0.000 1.073 115 H CA 1.818 57.797 56.048 -0.116 0.000 1.338 115 H CB -0.498 29.181 29.762 -0.139 0.000 1.389 115 H HN 0.355 nan 8.280 nan 0.000 0.503 116 A N 0.774 123.481 122.820 -0.188 0.000 1.883 116 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 116 A C 2.629 180.079 177.584 -0.224 0.000 1.186 116 A CA 1.793 53.692 52.037 -0.229 0.000 0.624 116 A CB -1.063 17.863 19.000 -0.123 0.000 0.822 116 A HN 0.472 nan 8.150 nan 0.000 0.444 117 L N -0.958 120.153 121.223 -0.185 0.000 2.046 117 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 117 L C 3.034 179.800 176.870 -0.173 0.000 1.077 117 L CA 1.098 55.827 54.840 -0.185 0.000 0.747 117 L CB -0.500 41.449 42.059 -0.183 0.000 0.896 117 L HN 0.438 nan 8.230 nan 0.000 0.432 118 A N -0.792 121.930 122.820 -0.163 0.000 2.067 118 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 118 A C 2.008 179.493 177.584 -0.165 0.000 1.158 118 A CA 1.083 53.040 52.037 -0.133 0.000 0.661 118 A CB -0.209 18.742 19.000 -0.081 0.000 0.801 118 A HN 0.323 nan 8.150 nan 0.000 0.452 119 E N -1.004 119.044 120.200 -0.254 0.000 2.502 119 E HA 0.150 4.500 4.350 -0.001 0.000 0.194 119 E C 1.125 177.615 176.600 -0.183 0.000 1.062 119 E CA 0.638 56.892 56.400 -0.244 0.000 0.867 119 E CB -0.160 29.318 29.700 -0.370 0.000 0.888 119 E HN 0.772 nan 8.360 nan 0.000 0.510 120 G N 1.363 110.056 108.800 -0.179 0.000 2.132 120 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.228 120 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.228 120 G C 0.182 174.954 174.900 -0.213 0.000 1.000 120 G CA 0.122 45.120 45.100 -0.171 0.000 0.693 120 G HN 0.197 nan 8.290 nan 0.000 0.515 121 L N 0.298 121.383 121.223 -0.231 0.000 2.399 121 L HA 0.691 5.030 4.340 -0.001 0.000 0.265 121 L C 1.343 177.991 176.870 -0.369 0.000 1.089 121 L CA -0.374 54.299 54.840 -0.277 0.000 0.802 121 L CB 1.252 43.196 42.059 -0.193 0.000 1.180 121 L HN 0.200 nan 8.230 nan 0.000 0.454 122 G N 0.758 109.180 108.800 -0.630 0.000 2.451 122 G HA2 0.533 4.492 3.960 -0.001 0.000 0.303 122 G HA3 0.533 4.492 3.960 -0.001 0.000 0.303 122 G C -1.007 173.776 174.900 -0.194 0.000 1.166 122 G CA -0.300 44.331 45.100 -0.782 0.000 0.884 122 G HN 0.304 nan 8.290 nan 0.000 0.514 123 V N 1.825 121.783 119.914 0.073 0.000 2.588 123 V HA 0.324 4.443 4.120 -0.001 0.000 0.304 123 V C -0.180 176.071 176.094 0.262 0.000 1.042 123 V CA -0.554 61.853 62.300 0.179 0.000 0.877 123 V CB 1.813 33.635 31.823 -0.002 0.000 0.996 123 V HN 0.638 nan 8.190 nan 0.000 0.425 124 I N 4.473 125.173 120.570 0.216 0.000 2.269 124 I HA 0.487 4.656 4.170 -0.001 0.000 0.293 124 I C 0.724 176.860 176.117 0.032 0.000 1.106 124 I CA -0.051 61.281 61.300 0.054 0.000 1.248 124 I CB 1.025 39.033 38.000 0.012 0.000 1.444 124 I HN 0.688 nan 8.210 nan 0.000 0.497 125 A N 6.373 129.196 122.820 0.005 0.000 2.309 125 A HA 0.502 4.821 4.320 -0.001 0.000 0.290 125 A C -0.231 177.346 177.584 -0.012 0.000 1.206 125 A CA -0.336 51.696 52.037 -0.008 0.000 0.850 125 A CB 0.180 19.165 19.000 -0.026 0.000 1.118 125 A HN 0.764 nan 8.150 nan 0.000 0.523 126 C N 2.817 122.104 119.300 -0.021 0.000 2.366 126 C HA 0.813 5.272 4.460 -0.001 0.000 0.345 126 C C 0.361 175.322 174.990 -0.049 0.000 1.209 126 C CA -0.329 58.657 59.018 -0.054 0.000 2.050 126 C CB -0.304 27.376 27.740 -0.100 0.000 2.359 126 C HN 0.812 nan 8.230 nan 0.000 0.527 127 I N -0.065 120.481 120.570 -0.040 0.000 3.279 127 I HA 1.036 5.205 4.170 -0.001 0.000 0.315 127 I C -0.212 175.912 176.117 0.011 0.000 1.187 127 I CA -0.585 60.720 61.300 0.009 0.000 0.953 127 I CB 2.122 40.152 38.000 0.051 0.000 1.279 127 I HN 0.911 nan 8.210 nan 0.000 0.465 128 G N 1.513 110.364 108.800 0.084 0.000 2.343 128 G HA2 0.395 4.354 3.960 -0.001 0.000 0.298 128 G HA3 0.395 4.354 3.960 -0.001 0.000 0.298 128 G C -2.018 172.951 174.900 0.115 0.000 1.644 128 G CA -0.684 44.445 45.100 0.048 0.000 0.958 128 G HN 0.987 nan 8.290 nan 0.000 0.702 129 E N 1.512 121.808 120.200 0.160 0.000 2.202 129 E HA 0.605 4.954 4.350 -0.001 0.000 0.272 129 E C -0.326 176.367 176.600 0.155 0.000 0.951 129 E CA -0.650 55.845 56.400 0.159 0.000 0.813 129 E CB 1.954 31.770 29.700 0.194 0.000 1.151 129 E HN 0.397 nan 8.360 nan 0.000 0.398 130 K N 1.422 121.871 120.400 0.082 0.000 2.219 130 K HA 0.093 4.412 4.320 -0.001 0.000 0.258 130 K C 1.066 177.782 176.600 0.194 0.000 1.008 130 K CA -0.414 55.920 56.287 0.078 0.000 0.928 130 K CB 0.609 33.074 32.500 -0.059 0.000 0.983 130 K HN 0.414 nan 8.250 nan 0.000 0.484 131 L N 2.581 123.929 121.223 0.208 0.000 2.013 131 L HA -0.273 4.066 4.340 -0.001 0.000 0.212 131 L C 1.749 178.572 176.870 -0.079 0.000 1.073 131 L CA 2.076 56.882 54.840 -0.056 0.000 0.753 131 L CB -0.556 41.428 42.059 -0.126 0.000 0.890 131 L HN 0.908 nan 8.230 nan 0.000 0.432 132 D N -1.142 119.238 120.400 -0.034 0.000 2.149 132 D HA -0.278 4.362 4.640 -0.001 0.000 0.198 132 D C 1.709 177.996 176.300 -0.021 0.000 0.990 132 D CA 1.816 55.794 54.000 -0.036 0.000 0.839 132 D CB -0.494 40.292 40.800 -0.023 0.000 0.948 132 D HN 0.597 nan 8.370 nan 0.000 0.460 133 E N 0.447 120.650 120.200 0.006 0.000 2.110 133 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 133 E C 2.386 178.996 176.600 0.017 0.000 0.988 133 E CA 0.641 57.052 56.400 0.019 0.000 0.804 133 E CB -0.091 29.634 29.700 0.041 0.000 0.745 133 E HN 0.261 nan 8.360 nan 0.000 0.458 134 R N 1.352 121.868 120.500 0.026 0.000 2.081 134 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 134 R C 1.889 178.162 176.300 -0.045 0.000 1.131 134 R CA 1.905 58.012 56.100 0.011 0.000 0.960 134 R CB -0.012 30.287 30.300 -0.003 0.000 0.856 134 R HN 0.228 nan 8.270 nan 0.000 0.436 135 E N -0.381 119.772 120.200 -0.079 0.000 2.285 135 E HA -0.005 4.345 4.350 -0.001 0.000 0.194 135 E C 1.652 178.224 176.600 -0.047 0.000 0.997 135 E CA 0.735 57.088 56.400 -0.078 0.000 0.845 135 E CB -0.015 29.625 29.700 -0.099 0.000 0.782 135 E HN 0.374 nan 8.360 nan 0.000 0.491 136 A N 1.267 124.067 122.820 -0.034 0.000 2.119 136 A HA 0.252 4.572 4.320 -0.001 0.000 0.217 136 A C 2.049 179.621 177.584 -0.018 0.000 1.153 136 A CA 0.908 52.932 52.037 -0.022 0.000 0.692 136 A CB -0.586 18.406 19.000 -0.014 0.000 0.799 136 A HN 0.480 nan 8.150 nan 0.000 0.458 137 G N -0.618 108.170 108.800 -0.020 0.000 2.176 137 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.232 137 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.232 137 G C 0.584 175.469 174.900 -0.025 0.000 0.986 137 G CA 0.267 45.355 45.100 -0.020 0.000 0.643 137 G HN 1.282 nan 8.290 nan 0.000 0.522 138 I N -1.763 118.794 120.570 -0.021 0.000 3.874 138 I HA 0.396 4.565 4.170 -0.001 0.000 0.331 138 I C 1.579 177.669 176.117 -0.046 0.000 1.489 138 I CA 0.424 61.704 61.300 -0.033 0.000 1.187 138 I CB -0.202 37.788 38.000 -0.016 0.000 1.150 138 I HN -0.098 nan 8.210 nan 0.000 0.412 139 T N 1.107 115.641 114.554 -0.033 0.000 2.624 139 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 139 T C 1.629 176.244 174.700 -0.141 0.000 1.041 139 T CA 2.415 64.504 62.100 -0.018 0.000 1.159 139 T CB -0.166 68.718 68.868 0.027 0.000 0.863 139 T HN 0.578 nan 8.240 nan 0.000 0.434 140 E N 0.538 120.574 120.200 -0.274 0.000 2.049 140 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 140 E C 2.403 178.613 176.600 -0.651 0.000 1.007 140 E CA 1.214 57.221 56.400 -0.655 0.000 0.809 140 E CB -0.093 29.228 29.700 -0.631 0.000 0.749 140 E HN 0.317 nan 8.360 nan 0.000 0.450 141 K N 0.313 120.531 120.400 -0.302 0.000 2.044 141 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 141 K C 2.072 178.637 176.600 -0.059 0.000 1.049 141 K CA 1.505 57.721 56.287 -0.119 0.000 0.927 141 K CB -0.078 32.399 32.500 -0.039 0.000 0.713 141 K HN 0.048 nan 8.250 nan 0.000 0.443 142 V N 1.062 120.942 119.914 -0.058 0.000 2.283 142 V HA -0.216 3.904 4.120 -0.001 0.000 0.243 142 V C 2.384 178.476 176.094 -0.004 0.000 1.039 142 V CA 1.762 64.060 62.300 -0.004 0.000 1.016 142 V CB -0.254 31.586 31.823 0.028 0.000 0.650 142 V HN 0.365 nan 8.190 nan 0.000 0.449 143 V N -2.574 117.324 119.914 -0.027 0.000 2.427 143 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 143 V C 2.238 178.329 176.094 -0.005 0.000 1.051 143 V CA 1.809 64.110 62.300 0.002 0.000 1.048 143 V CB -1.177 30.651 31.823 0.008 0.000 0.666 143 V HN 0.445 nan 8.190 nan 0.000 0.456 144 F N 0.838 120.637 119.950 -0.251 0.000 2.102 144 F HA -0.120 4.407 4.527 0.000 0.000 0.298 144 F C 2.779 178.321 175.800 -0.429 0.000 1.105 144 F CA 1.811 59.520 58.000 -0.486 0.000 1.239 144 F CB -0.125 38.752 39.000 -0.206 0.000 0.991 144 F HN 0.216 nan 8.300 nan 0.000 0.474 145 E N 0.307 120.515 120.200 0.012 0.000 2.085 145 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 145 E C 2.115 178.674 176.600 -0.069 0.000 0.994 145 E CA 1.381 57.776 56.400 -0.009 0.000 0.801 145 E CB -0.045 29.670 29.700 0.025 0.000 0.743 145 E HN 0.473 nan 8.360 nan 0.000 0.453 146 Q N -0.704 119.052 119.800 -0.074 0.000 2.079 146 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 146 Q C 2.206 178.122 176.000 -0.139 0.000 0.974 146 Q CA 1.761 57.520 55.803 -0.073 0.000 0.840 146 Q CB 0.071 28.790 28.738 -0.032 0.000 0.898 146 Q HN 0.251 nan 8.270 nan 0.000 0.430 147 T N 0.980 115.372 114.554 -0.271 0.000 2.777 147 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 147 T C 1.684 176.118 174.700 -0.443 0.000 1.040 147 T CA 1.246 63.101 62.100 -0.409 0.000 1.141 147 T CB -0.097 68.325 68.868 -0.744 0.000 0.868 147 T HN 0.214 nan 8.240 nan 0.000 0.444 148 K N 1.097 121.186 120.400 -0.518 0.000 2.057 148 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 148 K C 2.454 179.069 176.600 0.024 0.000 1.049 148 K CA 1.229 57.451 56.287 -0.107 0.000 0.931 148 K CB -0.289 32.243 32.500 0.053 0.000 0.714 148 K HN 0.281 nan 8.250 nan 0.000 0.440 149 A N 0.879 123.681 122.820 -0.029 0.000 1.930 149 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 149 A C 2.015 179.590 177.584 -0.014 0.000 1.175 149 A CA 1.226 53.258 52.037 -0.008 0.000 0.627 149 A CB -0.438 18.550 19.000 -0.021 0.000 0.815 149 A HN 0.318 nan 8.150 nan 0.000 0.443 150 I N -0.191 120.360 120.570 -0.031 0.000 2.163 150 I HA -0.247 3.923 4.170 -0.001 0.000 0.240 150 I C 2.940 179.050 176.117 -0.012 0.000 1.081 150 I CA 1.183 62.457 61.300 -0.043 0.000 1.353 150 I CB -0.310 37.662 38.000 -0.047 0.000 1.054 150 I HN 0.310 nan 8.210 nan 0.000 0.407 151 A N 0.135 123.035 122.820 0.133 0.000 1.972 151 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 151 A C 1.829 179.550 177.584 0.230 0.000 1.169 151 A CA 1.948 54.202 52.037 0.361 0.000 0.635 151 A CB -0.627 18.801 19.000 0.714 0.000 0.810 151 A HN 0.360 nan 8.150 nan 0.000 0.446 152 D N 0.181 120.671 120.400 0.150 0.000 2.309 152 D HA -0.070 4.570 4.640 -0.001 0.000 0.212 152 D C 0.791 177.112 176.300 0.036 0.000 0.968 152 D CA 0.812 54.872 54.000 0.100 0.000 0.882 152 D CB -0.141 40.703 40.800 0.074 0.000 0.918 152 D HN 0.511 nan 8.370 nan 0.000 0.503 153 N N -0.269 118.422 118.700 -0.015 0.000 2.200 153 N HA 0.059 4.798 4.740 -0.001 0.000 0.224 153 N C -0.687 174.737 175.510 -0.143 0.000 1.179 153 N CA 0.036 53.046 53.050 -0.067 0.000 0.877 153 N CB 2.323 40.765 38.487 -0.074 0.000 1.072 153 N HN -0.065 nan 8.380 nan 0.000 0.519 154 V N 1.743 121.542 119.914 -0.191 0.000 2.313 154 V HA 0.227 4.346 4.120 -0.001 0.000 0.278 154 V C 0.942 176.907 176.094 -0.214 0.000 1.017 154 V CA -0.458 61.605 62.300 -0.394 0.000 0.823 154 V CB 1.853 33.063 31.823 -1.022 0.000 1.010 154 V HN 0.007 nan 8.190 nan 0.000 0.443 155 K N 1.673 121.985 120.400 -0.148 0.000 2.166 155 K HA 0.097 4.417 4.320 -0.001 0.000 0.201 155 K C 0.296 176.893 176.600 -0.006 0.000 1.052 155 K CA 0.503 56.769 56.287 -0.035 0.000 0.969 155 K CB 0.341 32.823 32.500 -0.031 0.000 0.761 155 K HN 0.545 nan 8.250 nan 0.000 0.459 156 D N -0.877 119.468 120.400 -0.091 0.000 2.462 156 D HA 0.087 4.727 4.640 -0.001 0.000 0.245 156 D C -0.478 175.784 176.300 -0.064 0.000 1.122 156 D CA -0.590 53.399 54.000 -0.018 0.000 0.864 156 D CB 0.470 41.250 40.800 -0.033 0.000 1.098 156 D HN 0.005 nan 8.370 nan 0.000 0.541 157 W N 2.053 123.353 121.300 -0.000 0.000 2.937 157 W HA -0.046 4.611 4.660 -0.004 0.000 0.245 157 W C 2.413 178.935 176.519 0.004 0.000 1.306 157 W CA 0.479 57.828 57.345 0.007 0.000 1.470 157 W CB 0.044 29.516 29.460 0.020 0.000 1.132 157 W HN 0.469 nan 8.180 nan 0.000 0.675 158 S N 0.241 116.045 115.700 0.174 0.000 2.440 158 S HA -0.159 4.310 4.470 -0.001 0.000 0.238 158 S C 1.351 175.994 174.600 0.072 0.000 1.010 158 S CA 1.009 59.278 58.200 0.114 0.000 0.972 158 S CB -0.248 62.993 63.200 0.069 0.000 0.774 158 S HN 0.280 nan 8.310 nan 0.000 0.501 159 K N 0.925 121.328 120.400 0.005 0.000 2.514 159 K HA 0.375 4.694 4.320 -0.001 0.000 0.207 159 K C -0.873 175.708 176.600 -0.031 0.000 1.035 159 K CA -0.081 56.161 56.287 -0.076 0.000 1.113 159 K CB 1.202 33.575 32.500 -0.212 0.000 0.846 159 K HN 0.241 nan 8.250 nan 0.000 0.491 160 V N 1.500 121.440 119.914 0.043 0.000 2.513 160 V HA 0.336 4.455 4.120 -0.001 0.000 0.299 160 V C -0.204 175.956 176.094 0.110 0.000 1.035 160 V CA -0.920 61.410 62.300 0.049 0.000 0.889 160 V CB 2.274 34.027 31.823 -0.117 0.000 0.988 160 V HN -0.171 nan 8.190 nan 0.000 0.440 161 V N 5.569 125.498 119.914 0.026 0.000 2.407 161 V HA 0.401 4.520 4.120 -0.001 0.000 0.291 161 V C -0.083 175.976 176.094 -0.059 0.000 1.018 161 V CA -0.495 61.722 62.300 -0.139 0.000 0.842 161 V CB 1.713 33.172 31.823 -0.607 0.000 0.996 161 V HN 0.647 nan 8.190 nan 0.000 0.426 162 L N 4.284 125.518 121.223 0.018 0.000 2.416 162 L HA 0.591 4.930 4.340 -0.001 0.000 0.272 162 L C 0.512 177.367 176.870 -0.025 0.000 1.161 162 L CA 0.023 54.881 54.840 0.030 0.000 0.845 162 L CB 1.264 43.362 42.059 0.066 0.000 1.119 162 L HN 0.785 nan 8.230 nan 0.000 0.464 163 A N 4.571 127.381 122.820 -0.016 0.000 2.340 163 A HA 0.334 4.653 4.320 -0.001 0.000 0.297 163 A C -1.327 176.257 177.584 0.000 0.000 1.195 163 A CA -0.415 51.613 52.037 -0.015 0.000 0.769 163 A CB 0.583 19.561 19.000 -0.037 0.000 1.163 163 A HN 0.566 nan 8.150 nan 0.000 0.472 164 Y N 2.691 122.930 120.300 -0.102 0.000 2.404 164 Y HA 0.492 5.041 4.550 -0.001 0.000 0.344 164 Y C -0.193 175.629 175.900 -0.129 0.000 0.970 164 Y CA -0.794 57.252 58.100 -0.089 0.000 1.180 164 Y CB 0.813 39.223 38.460 -0.084 0.000 1.138 164 Y HN 0.699 nan 8.280 nan 0.000 0.510 165 E N 8.050 127.790 120.200 -0.767 0.000 2.402 165 E HA 0.333 4.682 4.350 -0.001 0.000 0.244 165 E C -3.053 173.057 176.600 -0.816 0.000 0.945 165 E CA -2.457 53.460 56.400 -0.806 0.000 0.774 165 E CB 1.187 30.560 29.700 -0.545 0.000 1.296 165 E HN 0.347 nan 8.360 nan 0.000 0.414 166 P HA -0.041 nan 4.420 nan 0.000 0.271 166 P C 0.990 177.857 177.300 -0.722 0.000 1.220 166 P CA -0.311 62.318 63.100 -0.785 0.000 0.768 166 P CB 1.580 32.684 31.700 -0.993 0.000 0.848 167 V N 3.558 123.235 119.914 -0.395 0.000 2.392 167 V HA -0.190 3.929 4.120 -0.001 0.000 0.249 167 V C 2.059 178.049 176.094 -0.173 0.000 1.059 167 V CA 1.847 64.011 62.300 -0.227 0.000 1.051 167 V CB -1.396 30.334 31.823 -0.154 0.000 0.658 167 V HN 0.714 nan 8.190 nan 0.000 0.455 168 W N 0.205 121.470 121.300 -0.059 0.000 2.961 168 W HA 0.360 5.019 4.660 -0.001 0.000 0.240 168 W C 1.584 178.101 176.519 -0.003 0.000 1.305 168 W CA 0.629 57.958 57.345 -0.027 0.000 1.465 168 W CB -0.634 28.817 29.460 -0.015 0.000 1.135 168 W HN 0.310 nan 8.180 nan 0.000 0.688 169 A N 0.744 123.294 122.820 -0.450 0.000 2.288 169 A HA 0.272 4.591 4.320 -0.001 0.000 0.216 169 A C 0.758 178.234 177.584 -0.179 0.000 1.199 169 A CA -0.268 51.578 52.037 -0.319 0.000 0.891 169 A CB -0.318 18.347 19.000 -0.559 0.000 0.923 169 A HN 0.148 nan 8.150 nan 0.000 0.500 170 I N 0.778 121.237 120.570 -0.185 0.000 2.436 170 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 170 I C 1.538 177.638 176.117 -0.028 0.000 1.083 170 I CA 0.896 62.131 61.300 -0.108 0.000 1.372 170 I CB 0.543 38.486 38.000 -0.096 0.000 1.408 170 I HN 0.426 nan 8.210 nan 0.000 0.516 171 G N 4.120 112.915 108.800 -0.008 0.000 2.189 171 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.267 171 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.267 171 G C 0.830 175.744 174.900 0.024 0.000 0.975 171 G CA 0.875 45.984 45.100 0.016 0.000 0.644 171 G HN 0.700 nan 8.290 nan 0.000 0.537 172 T N -2.302 112.269 114.554 0.028 0.000 3.044 172 T HA 0.425 4.774 4.350 -0.001 0.000 0.250 172 T C 2.368 177.102 174.700 0.056 0.000 1.081 172 T CA 1.347 63.478 62.100 0.051 0.000 1.040 172 T CB 0.343 69.260 68.868 0.082 0.000 0.962 172 T HN 2.079 nan 8.240 nan 0.000 0.506 173 G N 2.293 111.122 108.800 0.048 0.000 2.168 173 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 173 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 173 G C -0.046 174.900 174.900 0.077 0.000 0.997 173 G CA 0.066 45.198 45.100 0.053 0.000 0.708 173 G HN 0.579 nan 8.290 nan 0.000 0.520 174 N N 1.230 119.993 118.700 0.104 0.000 3.012 174 N HA 0.351 5.090 4.740 -0.001 0.000 0.270 174 N C -2.656 172.966 175.510 0.186 0.000 1.469 174 N CA -1.034 52.117 53.050 0.168 0.000 0.928 174 N CB 1.825 40.456 38.487 0.239 0.000 1.219 174 N HN 0.313 nan 8.380 nan 0.000 0.492 175 P HA 0.202 nan 4.420 nan 0.000 0.281 175 P C -0.129 177.271 177.300 0.166 0.000 1.249 175 P CA -0.501 62.690 63.100 0.153 0.000 0.810 175 P CB 1.007 32.791 31.700 0.140 0.000 1.008 176 N N 0.497 119.276 118.700 0.133 0.000 2.294 176 N HA 0.008 4.747 4.740 -0.001 0.000 0.248 176 N C 0.496 176.008 175.510 0.004 0.000 1.242 176 N CA 0.620 53.728 53.050 0.096 0.000 0.848 176 N CB -0.203 38.240 38.487 -0.072 0.000 1.084 176 N HN 0.464 nan 8.380 nan 0.000 0.457 177 T N -0.013 114.577 114.554 0.059 0.000 2.856 177 T HA 0.149 4.499 4.350 -0.001 0.000 0.306 177 T C -1.578 173.094 174.700 -0.047 0.000 1.062 177 T CA -1.310 60.798 62.100 0.013 0.000 1.083 177 T CB 0.792 69.683 68.868 0.038 0.000 0.984 177 T HN 0.241 nan 8.240 nan 0.000 0.542 178 P HA -0.172 nan 4.420 nan 0.000 0.216 178 P C 1.653 178.929 177.300 -0.041 0.000 1.154 178 P CA 1.297 64.362 63.100 -0.058 0.000 0.865 178 P CB -0.014 31.673 31.700 -0.021 0.000 0.789 179 Q N -0.564 119.231 119.800 -0.008 0.000 2.061 179 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 179 Q C 2.357 178.371 176.000 0.024 0.000 0.984 179 Q CA 1.690 57.499 55.803 0.009 0.000 0.846 179 Q CB -1.002 27.747 28.738 0.019 0.000 0.902 179 Q HN 0.399 nan 8.270 nan 0.000 0.421 180 Q N -0.405 119.421 119.800 0.044 0.000 2.084 180 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 180 Q C 2.090 178.151 176.000 0.103 0.000 0.978 180 Q CA 1.379 57.240 55.803 0.097 0.000 0.844 180 Q CB -0.271 28.569 28.738 0.169 0.000 0.898 180 Q HN 0.454 nan 8.270 nan 0.000 0.426 181 A N 0.638 123.469 122.820 0.019 0.000 1.873 181 A HA -0.268 4.052 4.320 -0.001 0.000 0.215 181 A C 2.044 179.631 177.584 0.005 0.000 1.186 181 A CA 1.669 53.708 52.037 0.004 0.000 0.616 181 A CB -0.626 18.159 19.000 -0.358 0.000 0.823 181 A HN 0.286 nan 8.150 nan 0.000 0.442 182 Q N 0.306 120.077 119.800 -0.049 0.000 2.077 182 Q HA -0.233 4.107 4.340 -0.001 0.000 0.206 182 Q C 1.902 177.942 176.000 0.066 0.000 0.989 182 Q CA 2.506 58.307 55.803 -0.004 0.000 0.853 182 Q CB -0.513 28.226 28.738 0.001 0.000 0.907 182 Q HN 0.743 nan 8.270 nan 0.000 0.418 183 E N -1.163 119.070 120.200 0.056 0.000 2.038 183 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 183 E C 1.829 178.459 176.600 0.050 0.000 1.000 183 E CA 1.770 58.202 56.400 0.053 0.000 0.803 183 E CB 0.038 29.767 29.700 0.048 0.000 0.750 183 E HN 0.320 nan 8.360 nan 0.000 0.448 184 V N 0.710 120.642 119.914 0.031 0.000 2.379 184 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 184 V C 2.194 178.250 176.094 -0.063 0.000 1.044 184 V CA 1.773 64.011 62.300 -0.104 0.000 1.036 184 V CB -0.707 30.867 31.823 -0.415 0.000 0.664 184 V HN 0.395 nan 8.190 nan 0.000 0.453 185 H N -0.066 118.950 119.070 -0.090 0.000 2.352 185 H HA -0.220 4.335 4.556 -0.001 0.000 0.299 185 H C 2.467 177.814 175.328 0.033 0.000 1.097 185 H CA 1.994 58.039 56.048 -0.005 0.000 1.311 185 H CB 0.229 30.025 29.762 0.056 0.000 1.377 185 H HN 0.545 nan 8.280 nan 0.000 0.504 186 E N 1.291 121.590 120.200 0.165 0.000 2.077 186 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 186 E C 2.030 178.699 176.600 0.114 0.000 0.989 186 E CA 1.053 57.521 56.400 0.113 0.000 0.800 186 E CB 0.187 29.934 29.700 0.078 0.000 0.746 186 E HN 0.340 nan 8.360 nan 0.000 0.452 187 K N -0.030 120.448 120.400 0.131 0.000 2.103 187 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 187 K C 2.225 179.026 176.600 0.336 0.000 1.052 187 K CA 0.857 57.282 56.287 0.229 0.000 0.945 187 K CB -0.003 32.616 32.500 0.197 0.000 0.722 187 K HN 0.219 nan 8.250 nan 0.000 0.443 188 L N 0.335 121.692 121.223 0.224 0.000 2.056 188 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 188 L C 2.668 179.620 176.870 0.136 0.000 1.078 188 L CA 1.057 56.006 54.840 0.181 0.000 0.749 188 L CB -0.317 41.748 42.059 0.009 0.000 0.901 188 L HN 0.132 nan 8.230 nan 0.000 0.433 189 R N 0.246 120.800 120.500 0.090 0.000 2.092 189 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 189 R C 2.271 178.594 176.300 0.039 0.000 1.119 189 R CA 1.324 57.454 56.100 0.050 0.000 0.970 189 R CB -0.421 29.913 30.300 0.056 0.000 0.864 189 R HN 0.381 nan 8.270 nan 0.000 0.440 190 G N -0.098 108.744 108.800 0.071 0.000 2.418 190 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 190 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 190 G C 1.129 176.026 174.900 -0.005 0.000 1.158 190 G CA 0.662 45.785 45.100 0.038 0.000 0.771 190 G HN 0.545 nan 8.290 nan 0.000 0.545 191 W N 1.158 122.348 121.300 -0.183 0.000 2.333 191 W HA -0.060 4.600 4.660 -0.001 0.000 0.316 191 W C 2.439 178.859 176.519 -0.165 0.000 1.215 191 W CA 1.490 58.641 57.345 -0.323 0.000 1.278 191 W CB -0.372 28.662 29.460 -0.711 0.000 1.154 191 W HN 0.121 nan 8.180 nan 0.000 0.486 192 L N 0.678 121.979 121.223 0.130 0.000 2.081 192 L HA -0.283 4.056 4.340 -0.001 0.000 0.212 192 L C 2.612 179.329 176.870 -0.255 0.000 1.080 192 L CA 1.936 56.721 54.840 -0.091 0.000 0.754 192 L CB -0.934 41.023 42.059 -0.170 0.000 0.893 192 L HN 0.035 nan 8.230 nan 0.000 0.433 193 K N -0.060 120.223 120.400 -0.195 0.000 2.097 193 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 193 K C 2.180 178.620 176.600 -0.266 0.000 1.050 193 K CA 1.644 57.814 56.287 -0.195 0.000 0.938 193 K CB 0.105 32.529 32.500 -0.127 0.000 0.718 193 K HN 0.359 nan 8.250 nan 0.000 0.442 194 S N -1.052 114.432 115.700 -0.361 0.000 2.458 194 S HA -0.032 4.438 4.470 -0.001 0.000 0.223 194 S C 1.352 175.505 174.600 -0.745 0.000 1.019 194 S CA 0.533 58.429 58.200 -0.508 0.000 0.937 194 S CB -0.208 62.659 63.200 -0.556 0.000 0.788 194 S HN 0.431 nan 8.310 nan 0.000 0.511 195 H N -0.237 118.399 119.070 -0.723 0.000 2.639 195 H HA 0.420 4.975 4.556 -0.002 0.000 0.267 195 H C 1.416 176.448 175.328 -0.492 0.000 0.958 195 H CA 0.668 56.246 56.048 -0.782 0.000 1.221 195 H CB 0.564 29.380 29.762 -1.577 0.000 1.446 195 H HN 0.209 nan 8.280 nan 0.000 0.512 196 V N -1.128 118.586 119.914 -0.334 0.000 3.669 196 V HA 0.269 4.388 4.120 -0.001 0.000 0.203 196 V C 0.365 176.350 176.094 -0.182 0.000 1.149 196 V CA 0.533 62.712 62.300 -0.202 0.000 1.346 196 V CB 0.596 32.268 31.823 -0.252 0.000 1.510 196 V HN 0.358 nan 8.190 nan 0.000 0.506 197 S N -1.601 113.973 115.700 -0.210 0.000 2.595 197 S HA 0.296 4.765 4.470 -0.001 0.000 0.270 197 S C -0.114 174.393 174.600 -0.154 0.000 1.145 197 S CA -0.338 57.769 58.200 -0.156 0.000 0.825 197 S CB 1.483 64.620 63.200 -0.105 0.000 1.107 197 S HN 0.231 nan 8.310 nan 0.000 0.461 198 D N 1.231 121.562 120.400 -0.115 0.000 2.116 198 D HA -0.089 4.550 4.640 -0.001 0.000 0.193 198 D C 2.182 178.435 176.300 -0.078 0.000 0.998 198 D CA 2.056 56.002 54.000 -0.090 0.000 0.836 198 D CB -0.525 40.236 40.800 -0.066 0.000 0.951 198 D HN 0.721 nan 8.370 nan 0.000 0.449 199 A N 0.439 123.218 122.820 -0.068 0.000 1.877 199 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 199 A C 2.560 180.106 177.584 -0.062 0.000 1.186 199 A CA 1.177 53.186 52.037 -0.046 0.000 0.620 199 A CB -0.733 18.251 19.000 -0.026 0.000 0.822 199 A HN 0.162 nan 8.150 nan 0.000 0.443 200 V N -0.221 119.623 119.914 -0.116 0.000 2.515 200 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 200 V C 2.947 178.907 176.094 -0.223 0.000 1.058 200 V CA 1.736 63.916 62.300 -0.199 0.000 1.064 200 V CB -0.938 30.644 31.823 -0.402 0.000 0.675 200 V HN 0.616 nan 8.190 nan 0.000 0.461 201 A N -1.025 121.685 122.820 -0.183 0.000 1.929 201 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 201 A C 2.113 179.661 177.584 -0.060 0.000 1.176 201 A CA 1.541 53.497 52.037 -0.134 0.000 0.628 201 A CB -0.344 18.589 19.000 -0.111 0.000 0.816 201 A HN 0.493 nan 8.150 nan 0.000 0.444 202 Q N -0.132 119.643 119.800 -0.041 0.000 2.269 202 Q HA -0.034 4.305 4.340 -0.001 0.000 0.201 202 Q C 2.163 178.170 176.000 0.012 0.000 0.946 202 Q CA 1.574 57.377 55.803 -0.001 0.000 0.877 202 Q CB -0.047 28.692 28.738 0.001 0.000 0.963 202 Q HN 0.774 nan 8.270 nan 0.000 0.472 203 S N -2.522 113.179 115.700 0.003 0.000 2.502 203 S HA 0.166 4.636 4.470 -0.001 0.000 0.215 203 S C 0.706 175.336 174.600 0.050 0.000 1.009 203 S CA -0.307 57.912 58.200 0.032 0.000 0.908 203 S CB 0.283 63.505 63.200 0.037 0.000 0.801 203 S HN 0.035 nan 8.310 nan 0.000 0.505 204 T N 3.385 117.957 114.554 0.029 0.000 2.856 204 T HA 0.471 4.820 4.350 -0.001 0.000 0.292 204 T C -0.314 174.416 174.700 0.050 0.000 0.980 204 T CA -0.295 61.843 62.100 0.064 0.000 1.091 204 T CB 0.768 69.654 68.868 0.029 0.000 0.936 204 T HN 0.186 nan 8.240 nan 0.000 0.503 205 R N 2.504 123.029 120.500 0.040 0.000 2.298 205 R HA 0.442 4.781 4.340 -0.001 0.000 0.310 205 R C -0.332 175.965 176.300 -0.004 0.000 1.068 205 R CA -0.121 55.982 56.100 0.005 0.000 0.957 205 R CB 0.156 30.410 30.300 -0.078 0.000 1.003 205 R HN 0.562 nan 8.270 nan 0.000 0.454 206 I N 5.709 126.303 120.570 0.041 0.000 2.390 206 I HA 0.320 4.489 4.170 -0.001 0.000 0.283 206 I C 0.093 176.306 176.117 0.160 0.000 1.016 206 I CA -0.654 60.659 61.300 0.021 0.000 1.151 206 I CB 0.648 38.616 38.000 -0.054 0.000 1.293 206 I HN 0.519 nan 8.210 nan 0.000 0.458 207 I N 2.773 123.409 120.570 0.109 0.000 2.566 207 I HA 0.479 4.648 4.170 -0.001 0.000 0.303 207 I C -0.965 175.371 176.117 0.364 0.000 0.983 207 I CA -0.789 60.621 61.300 0.183 0.000 1.235 207 I CB 1.390 39.421 38.000 0.051 0.000 1.386 207 I HN 0.453 nan 8.210 nan 0.000 0.494 208 Y N 3.253 123.745 120.300 0.320 0.000 2.328 208 Y HA 0.722 5.271 4.550 -0.001 0.000 0.337 208 Y C 0.070 176.152 175.900 0.303 0.000 1.008 208 Y CA -0.350 57.993 58.100 0.405 0.000 1.129 208 Y CB 1.439 40.127 38.460 0.381 0.000 1.185 208 Y HN 0.826 nan 8.280 nan 0.000 0.476 209 G N 2.153 110.484 108.800 -0.782 0.000 2.482 209 G HA2 0.549 4.509 3.960 -0.001 0.000 0.317 209 G HA3 0.549 4.509 3.960 -0.001 0.000 0.317 209 G C -0.546 173.716 174.900 -1.064 0.000 1.241 209 G CA -0.742 43.956 45.100 -0.670 0.000 0.967 209 G HN 1.398 nan 8.290 nan 0.000 0.482 210 G N -0.373 108.089 108.800 -0.563 0.000 2.314 210 G HA2 0.376 4.335 3.960 -0.001 0.000 0.286 210 G HA3 0.376 4.335 3.960 -0.001 0.000 0.286 210 G C 0.268 175.124 174.900 -0.074 0.000 1.270 210 G CA 0.202 45.083 45.100 -0.366 0.000 1.277 210 G HN 1.771 nan 8.290 nan 0.000 0.635 211 S N -1.992 113.686 115.700 -0.037 0.000 3.748 211 S HA -0.203 4.266 4.470 -0.001 0.000 0.329 211 S C 0.837 175.464 174.600 0.044 0.000 1.104 211 S CA 0.664 58.877 58.200 0.021 0.000 0.954 211 S CB -1.258 61.964 63.200 0.037 0.000 0.910 211 S HN 1.729 nan 8.310 nan 0.000 0.494 212 V N 2.500 122.428 119.914 0.023 0.000 2.555 212 V HA 0.538 4.658 4.120 -0.001 0.000 0.286 212 V C 0.984 177.038 176.094 -0.067 0.000 1.044 212 V CA 0.653 62.919 62.300 -0.056 0.000 1.026 212 V CB 1.338 33.045 31.823 -0.193 0.000 0.981 212 V HN 0.657 nan 8.190 nan 0.000 0.480 213 T N 1.250 115.754 114.554 -0.084 0.000 2.907 213 T HA 0.541 4.890 4.350 -0.001 0.000 0.290 213 T C 1.238 175.899 174.700 -0.065 0.000 1.066 213 T CA -0.026 62.048 62.100 -0.043 0.000 1.012 213 T CB 1.734 70.595 68.868 -0.012 0.000 1.184 213 T HN 0.653 nan 8.240 nan 0.000 0.522 214 G N -0.154 108.632 108.800 -0.022 0.000 2.462 214 G HA2 0.043 4.003 3.960 -0.001 0.000 0.220 214 G HA3 0.043 4.003 3.960 -0.001 0.000 0.220 214 G C 1.346 176.236 174.900 -0.016 0.000 1.121 214 G CA 0.710 45.801 45.100 -0.015 0.000 0.758 214 G HN 1.083 nan 8.290 nan 0.000 0.559 215 G N 1.074 109.866 108.800 -0.014 0.000 2.430 215 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.216 215 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.216 215 G C 1.484 176.377 174.900 -0.013 0.000 1.146 215 G CA 1.120 46.216 45.100 -0.008 0.000 0.793 215 G HN 0.641 nan 8.290 nan 0.000 0.537 216 N N -0.026 118.656 118.700 -0.029 0.000 2.254 216 N HA -0.036 4.704 4.740 -0.001 0.000 0.190 216 N C 1.892 177.372 175.510 -0.049 0.000 1.107 216 N CA 0.853 53.886 53.050 -0.029 0.000 0.869 216 N CB -0.807 37.669 38.487 -0.019 0.000 0.983 216 N HN 0.340 nan 8.380 nan 0.000 0.487 217 C N -0.440 118.799 119.300 -0.103 0.000 2.457 217 C HA 0.231 4.691 4.460 -0.001 0.000 0.278 217 C C 2.322 177.386 174.990 0.124 0.000 1.309 217 C CA 0.224 59.144 59.018 -0.163 0.000 1.735 217 C CB -1.075 26.468 27.740 -0.329 0.000 1.992 217 C HN 0.313 nan 8.230 nan 0.000 0.493 218 K N 0.981 121.421 120.400 0.065 0.000 2.059 218 K HA -0.197 4.123 4.320 -0.001 0.000 0.212 218 K C 2.264 178.901 176.600 0.061 0.000 1.050 218 K CA 2.358 58.677 56.287 0.055 0.000 0.927 218 K CB -0.185 32.321 32.500 0.011 0.000 0.714 218 K HN 0.660 nan 8.250 nan 0.000 0.447 219 E N -0.081 120.151 120.200 0.054 0.000 2.230 219 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 219 E C 2.011 178.648 176.600 0.062 0.000 0.987 219 E CA 0.395 56.817 56.400 0.037 0.000 0.841 219 E CB 0.141 29.852 29.700 0.017 0.000 0.783 219 E HN 0.244 nan 8.360 nan 0.000 0.481 220 L N 0.587 121.887 121.223 0.127 0.000 2.093 220 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 220 L C 2.491 179.490 176.870 0.216 0.000 1.085 220 L CA 0.980 55.927 54.840 0.179 0.000 0.755 220 L CB -0.261 41.994 42.059 0.325 0.000 0.904 220 L HN 0.114 nan 8.230 nan 0.000 0.435 221 A N -0.384 122.635 122.820 0.331 0.000 1.969 221 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 221 A C 2.440 180.020 177.584 -0.007 0.000 1.169 221 A CA 1.646 53.778 52.037 0.159 0.000 0.635 221 A CB -0.557 18.534 19.000 0.151 0.000 0.810 221 A HN 0.505 nan 8.150 nan 0.000 0.445 222 S N -0.731 114.965 115.700 -0.008 0.000 2.522 222 S HA 0.001 4.470 4.470 -0.001 0.000 0.227 222 S C 0.753 175.337 174.600 -0.027 0.000 0.986 222 S CA -0.031 58.141 58.200 -0.048 0.000 0.929 222 S CB -0.242 62.935 63.200 -0.037 0.000 0.769 222 S HN 0.487 nan 8.310 nan 0.000 0.529 223 Q N 1.134 120.929 119.800 -0.008 0.000 2.364 223 Q HA 0.166 4.506 4.340 -0.001 0.000 0.267 223 Q C 0.744 176.765 176.000 0.035 0.000 0.999 223 Q CA 0.261 56.071 55.803 0.011 0.000 0.886 223 Q CB 0.328 29.053 28.738 -0.020 0.000 1.243 223 Q HN 0.633 nan 8.270 nan 0.000 0.415 224 H N 1.785 120.849 119.070 -0.011 0.000 2.422 224 H HA -0.120 4.435 4.556 -0.001 0.000 0.298 224 H C 0.238 175.580 175.328 0.023 0.000 1.098 224 H CA 1.880 57.931 56.048 0.004 0.000 1.315 224 H CB 0.716 30.483 29.762 0.008 0.000 1.382 224 H HN 0.558 nan 8.280 nan 0.000 0.523 225 D N -0.379 120.127 120.400 0.177 0.000 2.469 225 D HA 0.090 4.729 4.640 -0.001 0.000 0.215 225 D C -0.611 175.792 176.300 0.172 0.000 1.154 225 D CA 0.109 54.217 54.000 0.180 0.000 0.832 225 D CB 1.213 42.134 40.800 0.202 0.000 1.008 225 D HN 0.056 nan 8.370 nan 0.000 0.506 226 V N 2.475 122.393 119.914 0.006 0.000 2.334 226 V HA 0.079 4.199 4.120 -0.001 0.000 0.267 226 V C 0.536 176.638 176.094 0.014 0.000 1.040 226 V CA -0.252 61.983 62.300 -0.108 0.000 0.866 226 V CB 1.527 33.182 31.823 -0.280 0.000 1.019 226 V HN -0.052 nan 8.190 nan 0.000 0.468 227 D N 3.892 124.340 120.400 0.080 0.000 2.328 227 D HA 0.368 5.007 4.640 -0.001 0.000 0.221 227 D C 0.970 177.215 176.300 -0.092 0.000 1.072 227 D CA 1.041 55.092 54.000 0.085 0.000 0.850 227 D CB 1.203 42.055 40.800 0.087 0.000 0.922 227 D HN 0.767 nan 8.370 nan 0.000 0.516 228 G N -0.149 108.414 108.800 -0.395 0.000 2.332 228 G HA2 0.211 4.171 3.960 -0.001 0.000 0.265 228 G HA3 0.211 4.171 3.960 -0.001 0.000 0.265 228 G C -1.841 172.516 174.900 -0.904 0.000 1.329 228 G CA -1.049 43.417 45.100 -1.057 0.000 0.949 228 G HN 0.004 nan 8.290 nan 0.000 0.476 229 F N -0.596 119.316 119.950 -0.064 0.000 2.581 229 F HA 0.687 5.214 4.527 -0.001 0.000 0.311 229 F C -0.319 175.523 175.800 0.070 0.000 1.113 229 F CA -0.792 57.248 58.000 0.066 0.000 0.935 229 F CB 2.172 41.227 39.000 0.090 0.000 1.232 229 F HN 0.458 nan 8.300 nan 0.000 0.445 230 L N 4.167 125.532 121.223 0.237 0.000 2.257 230 L HA 0.736 5.075 4.340 -0.001 0.000 0.290 230 L C -1.027 175.921 176.870 0.131 0.000 1.044 230 L CA -0.434 54.496 54.840 0.150 0.000 0.810 230 L CB 0.815 42.910 42.059 0.060 0.000 1.193 230 L HN 0.382 nan 8.230 nan 0.000 0.425 231 V N 5.957 125.973 119.914 0.170 0.000 2.448 231 V HA 0.679 4.799 4.120 -0.001 0.000 0.295 231 V C 0.646 176.792 176.094 0.087 0.000 1.025 231 V CA 0.043 62.436 62.300 0.155 0.000 0.859 231 V CB 0.855 32.865 31.823 0.312 0.000 0.988 231 V HN 0.873 nan 8.190 nan 0.000 0.431 232 G N 3.016 111.854 108.800 0.062 0.000 2.543 232 G HA2 0.303 4.262 3.960 -0.001 0.000 0.221 232 G HA3 0.303 4.262 3.960 -0.001 0.000 0.221 232 G C 1.404 176.326 174.900 0.037 0.000 1.902 232 G CA 0.649 45.779 45.100 0.051 0.000 0.838 232 G HN 0.886 nan 8.290 nan 0.000 0.650 233 G N 1.122 109.940 108.800 0.031 0.000 2.513 233 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.219 233 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.219 233 G C 1.975 176.883 174.900 0.014 0.000 1.160 233 G CA 2.050 47.162 45.100 0.019 0.000 0.767 233 G HN 0.863 nan 8.290 nan 0.000 0.571 234 A N 0.819 123.661 122.820 0.036 0.000 2.121 234 A HA 0.113 4.432 4.320 -0.001 0.000 0.218 234 A C 2.613 180.239 177.584 0.069 0.000 1.154 234 A CA 2.060 54.134 52.037 0.062 0.000 0.679 234 A CB -0.504 18.549 19.000 0.090 0.000 0.795 234 A HN 0.814 nan 8.150 nan 0.000 0.458 235 S N -0.274 115.408 115.700 -0.030 0.000 2.474 235 S HA 0.012 4.481 4.470 -0.001 0.000 0.235 235 S C 1.444 175.870 174.600 -0.290 0.000 0.997 235 S CA 1.051 59.019 58.200 -0.387 0.000 0.949 235 S CB -0.523 62.433 63.200 -0.408 0.000 0.766 235 S HN 0.474 nan 8.310 nan 0.000 0.517 236 L N -0.199 120.928 121.223 -0.161 0.000 2.591 236 L HA 0.336 4.675 4.340 -0.001 0.000 0.228 236 L C 0.707 177.492 176.870 -0.143 0.000 1.133 236 L CA 0.230 54.932 54.840 -0.229 0.000 0.880 236 L CB -0.114 41.840 42.059 -0.175 0.000 1.033 236 L HN 0.140 nan 8.230 nan 0.000 0.450 237 K N -0.529 119.840 120.400 -0.051 0.000 2.295 237 K HA 0.342 4.661 4.320 -0.001 0.000 0.239 237 K C -1.750 174.886 176.600 0.061 0.000 0.991 237 K CA -1.841 54.446 56.287 -0.001 0.000 0.845 237 K CB 1.417 33.928 32.500 0.019 0.000 1.197 237 K HN -0.400 nan 8.250 nan 0.000 0.441 238 P HA -0.231 nan 4.420 nan 0.000 0.219 238 P C 0.524 177.883 177.300 0.098 0.000 1.146 238 P CA 1.225 64.367 63.100 0.071 0.000 0.808 238 P CB 0.093 31.816 31.700 0.039 0.000 0.779 239 E N -1.492 118.765 120.200 0.094 0.000 2.478 239 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 239 E C 1.538 178.226 176.600 0.145 0.000 1.046 239 E CA 0.091 56.545 56.400 0.090 0.000 0.870 239 E CB -0.997 28.740 29.700 0.062 0.000 0.818 239 E HN 0.120 nan 8.360 nan 0.000 0.527 240 F N 1.996 121.961 119.950 0.025 0.000 2.202 240 F HA -0.191 4.336 4.527 -0.001 0.000 0.301 240 F C 1.891 177.722 175.800 0.051 0.000 1.082 240 F CA 1.031 59.057 58.000 0.043 0.000 1.313 240 F CB -0.190 38.847 39.000 0.062 0.000 1.024 240 F HN -0.103 nan 8.300 nan 0.000 0.495 241 V N 0.217 120.153 119.914 0.037 0.000 2.343 241 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 241 V C 2.130 178.195 176.094 -0.047 0.000 1.051 241 V CA 2.202 64.475 62.300 -0.045 0.000 1.036 241 V CB -0.724 31.109 31.823 0.017 0.000 0.654 241 V HN 0.235 nan 8.190 nan 0.000 0.451 242 D N -0.055 120.342 120.400 -0.005 0.000 2.178 242 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 242 D C 2.050 178.356 176.300 0.011 0.000 0.980 242 D CA 1.236 55.241 54.000 0.008 0.000 0.842 242 D CB -0.085 40.726 40.800 0.017 0.000 0.948 242 D HN 0.424 nan 8.370 nan 0.000 0.472 243 I N 0.588 121.146 120.570 -0.020 0.000 2.286 243 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 243 I C 2.368 178.527 176.117 0.070 0.000 1.104 243 I CA 0.499 61.805 61.300 0.009 0.000 1.397 243 I CB -0.072 37.911 38.000 -0.028 0.000 1.072 243 I HN -0.100 nan 8.210 nan 0.000 0.417 244 I N 1.197 121.681 120.570 -0.144 0.000 2.315 244 I HA -0.291 3.878 4.170 -0.001 0.000 0.251 244 I C 0.858 177.058 176.117 0.138 0.000 1.125 244 I CA 1.298 62.550 61.300 -0.079 0.000 1.392 244 I CB -0.358 37.489 38.000 -0.255 0.000 1.065 244 I HN 0.316 nan 8.210 nan 0.000 0.424 245 N N 0.860 119.611 118.700 0.086 0.000 2.455 245 N HA 0.234 4.973 4.740 -0.001 0.000 0.258 245 N C 1.208 176.763 175.510 0.075 0.000 1.158 245 N CA 0.331 53.440 53.050 0.098 0.000 0.893 245 N CB 0.576 39.098 38.487 0.058 0.000 1.173 245 N HN 0.211 nan 8.380 nan 0.000 0.503 246 A N 0.919 123.809 122.820 0.116 0.000 1.902 246 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 246 A C 2.108 179.634 177.584 -0.096 0.000 1.181 246 A CA 1.306 53.397 52.037 0.091 0.000 0.623 246 A CB -0.067 19.164 19.000 0.385 0.000 0.818 246 A HN 0.220 nan 8.150 nan 0.000 0.443 247 K N -1.150 119.054 120.400 -0.325 0.000 2.103 247 K HA 0.002 4.321 4.320 -0.001 0.000 0.204 247 K C 0.623 176.969 176.600 -0.423 0.000 1.052 247 K CA 0.802 56.804 56.287 -0.475 0.000 0.945 247 K CB -0.134 31.909 32.500 -0.762 0.000 0.722 247 K HN 0.598 nan 8.250 nan 0.000 0.443 248 H N 0.000 119.006 119.070 -0.107 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.008 56.048 -0.066 0.000 1.023 248 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496