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 2e9x_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSEAYFRVES GALGPEENFL SLDDILMSHE KLPVRTETAM PRLGAFFXXX DATA SEQUENCE XXXXXXDNAV PQGSKLELPL WLAKGLFDNK RRILSVELPK IYQEGWRTVF DATA SEQUENCE SADPNVVDLH KMGPHFYGFG SQLLHFDSPE NADISQSLLQ TFIGRFRRIM DATA SEQUENCE DSSQNAYNED TSALVARLDE MERGLFQTGQ KGLNDFQCWE KG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N -1.106 114.590 115.700 -0.006 0.000 2.843 2 S HA 0.148 4.584 4.470 -0.058 0.000 0.194 2 S C 0.126 174.682 174.600 -0.073 0.000 0.785 2 S CA -0.313 57.889 58.200 0.002 0.000 1.333 2 S CB -0.590 62.643 63.200 0.055 0.000 1.290 2 S HN 0.395 nan 8.310 nan 0.000 0.563 3 E N 1.598 121.756 120.200 -0.069 0.000 2.347 3 E HA 0.194 4.509 4.350 -0.058 0.000 0.196 3 E C 1.605 178.085 176.600 -0.200 0.000 1.008 3 E CA 0.933 57.283 56.400 -0.084 0.000 0.852 3 E CB -0.009 29.694 29.700 0.004 0.000 0.783 3 E HN 0.738 nan 8.360 nan 0.000 0.505 4 A N 0.392 123.071 122.820 -0.235 0.000 2.390 4 A HA 0.045 4.331 4.320 -0.058 0.000 0.232 4 A C -0.005 177.239 177.584 -0.567 0.000 1.233 4 A CA -0.394 51.489 52.037 -0.257 0.000 0.907 4 A CB 0.141 19.160 19.000 0.031 0.000 0.967 4 A HN 0.251 nan 8.150 nan 0.000 0.512 5 Y N 0.716 120.571 120.300 -0.741 0.000 2.477 5 Y HA 0.561 5.077 4.550 -0.058 0.000 0.349 5 Y C -1.444 174.031 175.900 -0.709 0.000 0.977 5 Y CA -2.134 55.653 58.100 -0.522 0.000 1.214 5 Y CB -0.405 37.899 38.460 -0.260 0.000 1.124 5 Y HN 0.140 nan 8.280 nan 0.000 0.521 6 F N 6.678 126.522 119.950 -0.175 0.000 2.307 6 F HA 0.428 4.921 4.527 -0.058 0.000 0.369 6 F C 0.386 175.988 175.800 -0.330 0.000 1.076 6 F CA -0.995 56.834 58.000 -0.285 0.000 1.149 6 F CB 0.424 39.363 39.000 -0.101 0.000 1.410 6 F HN 0.436 nan 8.300 nan 0.000 0.481 7 R N 0.294 120.470 120.500 -0.541 0.000 2.694 7 R HA 0.409 4.714 4.340 -0.058 0.000 0.268 7 R C -0.634 175.631 176.300 -0.057 0.000 1.061 7 R CA -0.727 55.213 56.100 -0.268 0.000 1.133 7 R CB 0.312 30.430 30.300 -0.303 0.000 1.020 7 R HN 0.267 nan 8.270 nan 0.000 0.475 8 V N 2.776 122.698 119.914 0.013 0.000 2.485 8 V HA -0.009 4.077 4.120 -0.058 0.000 0.287 8 V C 0.707 176.810 176.094 0.016 0.000 1.022 8 V CA 0.318 62.635 62.300 0.028 0.000 1.067 8 V CB 0.291 32.141 31.823 0.045 0.000 0.967 8 V HN 0.750 nan 8.190 nan 0.000 0.479 9 E N 2.297 122.506 120.200 0.015 0.000 2.342 9 E HA 0.285 4.600 4.350 -0.058 0.000 0.257 9 E C 0.230 176.843 176.600 0.022 0.000 1.150 9 E CA -0.388 56.021 56.400 0.016 0.000 0.926 9 E CB 0.972 30.680 29.700 0.013 0.000 1.074 9 E HN 0.673 nan 8.360 nan 0.000 0.449 10 S N -0.677 115.039 115.700 0.027 0.000 2.568 10 S HA 0.217 4.652 4.470 -0.058 0.000 0.282 10 S C 0.589 175.198 174.600 0.016 0.000 1.338 10 S CA 0.250 58.467 58.200 0.028 0.000 1.045 10 S CB 0.457 63.686 63.200 0.048 0.000 0.873 10 S HN 0.635 nan 8.310 nan 0.000 0.516 11 G N 1.692 110.498 108.800 0.011 0.000 4.008 11 G HA2 0.459 4.384 3.960 -0.058 0.000 0.278 11 G HA3 0.459 4.384 3.960 -0.058 0.000 0.278 11 G C 0.933 175.829 174.900 -0.007 0.000 1.021 11 G CA 0.410 45.513 45.100 0.005 0.000 0.833 11 G HN 0.910 nan 8.290 nan 0.000 0.454 12 A N 0.625 123.437 122.820 -0.013 0.000 2.019 12 A HA 0.104 4.389 4.320 -0.058 0.000 0.219 12 A C 2.100 179.654 177.584 -0.050 0.000 1.164 12 A CA 0.827 52.840 52.037 -0.040 0.000 0.644 12 A CB -0.239 18.742 19.000 -0.033 0.000 0.805 12 A HN 0.381 nan 8.150 nan 0.000 0.449 13 L N -0.922 120.281 121.223 -0.034 0.000 2.478 13 L HA 0.068 4.374 4.340 -0.058 0.000 0.223 13 L C 1.736 178.585 176.870 -0.035 0.000 1.140 13 L CA 0.109 54.922 54.840 -0.044 0.000 0.842 13 L CB -0.649 41.374 42.059 -0.061 0.000 0.953 13 L HN 0.459 nan 8.230 nan 0.000 0.452 14 G N -0.199 108.588 108.800 -0.022 0.000 2.532 14 G HA2 0.254 4.179 3.960 -0.058 0.000 0.291 14 G HA3 0.254 4.179 3.960 -0.058 0.000 0.291 14 G C -1.883 173.029 174.900 0.020 0.000 1.349 14 G CA -0.693 44.404 45.100 -0.007 0.000 1.038 14 G HN -0.090 nan 8.290 nan 0.000 0.518 15 P HA 0.003 nan 4.420 nan 0.000 0.215 15 P C 0.332 177.704 177.300 0.120 0.000 1.153 15 P CA 1.252 64.379 63.100 0.045 0.000 0.853 15 P CB 0.344 32.035 31.700 -0.015 0.000 0.788 16 E N -1.008 119.236 120.200 0.073 0.000 2.340 16 E HA 0.180 4.496 4.350 -0.058 0.000 0.273 16 E C -0.813 175.813 176.600 0.044 0.000 0.891 16 E CA -0.989 55.465 56.400 0.091 0.000 0.757 16 E CB 1.120 30.858 29.700 0.064 0.000 1.231 16 E HN 0.072 nan 8.360 nan 0.000 0.439 17 E N 2.113 122.331 120.200 0.030 0.000 2.392 17 E HA 0.222 4.537 4.350 -0.058 0.000 0.256 17 E C -0.450 176.181 176.600 0.052 0.000 1.145 17 E CA -0.615 55.794 56.400 0.016 0.000 0.929 17 E CB 0.367 30.060 29.700 -0.011 0.000 0.998 17 E HN 0.253 nan 8.360 nan 0.000 0.442 18 N N 1.123 119.851 118.700 0.047 0.000 2.430 18 N HA 0.033 4.738 4.740 -0.058 0.000 0.265 18 N C 0.006 175.583 175.510 0.112 0.000 1.100 18 N CA -0.222 52.876 53.050 0.079 0.000 0.961 18 N CB 0.398 38.918 38.487 0.055 0.000 1.075 18 N HN 0.502 nan 8.380 nan 0.000 0.478 19 F N 2.696 122.642 119.950 -0.006 0.000 2.085 19 F HA -0.191 4.301 4.527 -0.058 0.000 0.299 19 F C 1.515 177.309 175.800 -0.010 0.000 1.096 19 F CA 1.700 59.694 58.000 -0.009 0.000 1.227 19 F CB 0.081 39.076 39.000 -0.008 0.000 0.983 19 F HN 0.507 nan 8.300 nan 0.000 0.482 20 L N -0.530 120.734 121.223 0.069 0.000 2.611 20 L HA 0.109 4.414 4.340 -0.058 0.000 0.229 20 L C 0.932 177.787 176.870 -0.025 0.000 1.137 20 L CA 0.082 54.906 54.840 -0.027 0.000 0.901 20 L CB -0.587 41.520 42.059 0.081 0.000 1.098 20 L HN 0.047 nan 8.230 nan 0.000 0.456 21 S N 0.437 116.127 115.700 -0.017 0.000 2.455 21 S HA 0.195 4.630 4.470 -0.058 0.000 0.278 21 S C 1.302 175.888 174.600 -0.023 0.000 1.216 21 S CA -0.545 57.652 58.200 -0.004 0.000 1.055 21 S CB 0.597 63.802 63.200 0.009 0.000 0.939 21 S HN 0.275 nan 8.310 nan 0.000 0.494 22 L N 3.694 124.916 121.223 -0.001 0.000 2.083 22 L HA -0.077 4.228 4.340 -0.058 0.000 0.209 22 L C 2.300 179.177 176.870 0.013 0.000 1.083 22 L CA 1.679 56.518 54.840 -0.002 0.000 0.752 22 L CB -0.539 41.538 42.059 0.029 0.000 0.899 22 L HN 0.681 nan 8.230 nan 0.000 0.433 23 D N -0.124 120.301 120.400 0.041 0.000 2.178 23 D HA -0.200 4.406 4.640 -0.058 0.000 0.202 23 D C 1.674 177.959 176.300 -0.026 0.000 0.974 23 D CA 0.989 55.034 54.000 0.074 0.000 0.841 23 D CB 0.205 41.090 40.800 0.141 0.000 0.953 23 D HN 0.164 nan 8.370 nan 0.000 0.478 24 D N -0.339 120.042 120.400 -0.032 0.000 2.144 24 D HA -0.066 4.539 4.640 -0.058 0.000 0.200 24 D C 2.078 178.337 176.300 -0.068 0.000 0.978 24 D CA 0.523 54.485 54.000 -0.065 0.000 0.833 24 D CB -0.086 40.694 40.800 -0.033 0.000 0.961 24 D HN 0.374 nan 8.370 nan 0.000 0.470 25 I N 0.300 120.833 120.570 -0.061 0.000 2.315 25 I HA -0.206 3.930 4.170 -0.058 0.000 0.248 25 I C 2.266 178.380 176.117 -0.005 0.000 1.117 25 I CA 0.580 61.844 61.300 -0.060 0.000 1.404 25 I CB -0.035 37.900 38.000 -0.107 0.000 1.071 25 I HN -0.012 nan 8.210 nan 0.000 0.419 26 L N -0.275 120.939 121.223 -0.015 0.000 2.056 26 L HA -0.224 4.081 4.340 -0.058 0.000 0.207 26 L C 2.651 179.532 176.870 0.018 0.000 1.078 26 L CA 1.024 55.885 54.840 0.034 0.000 0.749 26 L CB -0.517 41.589 42.059 0.079 0.000 0.901 26 L HN 0.361 nan 8.230 nan 0.000 0.433 27 M N 0.343 119.800 119.600 -0.239 0.000 2.086 27 M HA -0.170 4.275 4.480 -0.058 0.000 0.261 27 M C 2.361 178.717 176.300 0.092 0.000 1.067 27 M CA 2.443 57.562 55.300 -0.301 0.000 1.116 27 M CB -0.507 31.789 32.600 -0.507 0.000 1.348 27 M HN 0.337 nan 8.290 nan 0.000 0.407 28 S N -1.561 114.198 115.700 0.098 0.000 2.603 28 S HA -0.148 4.287 4.470 -0.058 0.000 0.229 28 S C 1.485 176.328 174.600 0.406 0.000 0.972 28 S CA 0.988 59.313 58.200 0.209 0.000 0.935 28 S CB -0.993 62.321 63.200 0.190 0.000 0.769 28 S HN 0.724 nan 8.310 nan 0.000 0.536 29 H N 1.382 120.618 119.070 0.276 0.000 2.512 29 H HA 0.293 4.819 4.556 -0.049 0.000 0.279 29 H C 0.390 175.858 175.328 0.233 0.000 0.999 29 H CA 0.347 56.585 56.048 0.316 0.000 1.283 29 H CB -0.034 29.856 29.762 0.213 0.000 1.421 29 H HN 0.475 nan 8.280 nan 0.000 0.554 30 E N 1.891 122.226 120.200 0.225 0.000 2.414 30 E HA 0.011 4.326 4.350 -0.058 0.000 0.263 30 E C -0.103 176.568 176.600 0.117 0.000 1.000 30 E CA -0.159 56.326 56.400 0.141 0.000 0.914 30 E CB 0.599 30.401 29.700 0.170 0.000 0.948 30 E HN 0.210 nan 8.360 nan 0.000 0.444 31 K N 2.179 122.569 120.400 -0.017 0.000 2.237 31 K HA 0.297 4.582 4.320 -0.058 0.000 0.270 31 K C -0.375 176.237 176.600 0.021 0.000 1.015 31 K CA -0.508 55.759 56.287 -0.034 0.000 0.949 31 K CB 0.561 33.015 32.500 -0.077 0.000 0.976 31 K HN 0.294 nan 8.250 nan 0.000 0.472 32 L N 2.900 124.129 121.223 0.010 0.000 2.386 32 L HA 0.439 4.745 4.340 -0.058 0.000 0.271 32 L C -2.707 174.107 176.870 -0.093 0.000 0.993 32 L CA -1.854 52.997 54.840 0.017 0.000 0.819 32 L CB 2.367 44.425 42.059 -0.002 0.000 1.294 32 L HN 0.326 nan 8.230 nan 0.000 0.414 33 P HA 0.315 nan 4.420 nan 0.000 0.276 33 P C -1.372 175.842 177.300 -0.142 0.000 1.243 33 P CA -0.143 62.898 63.100 -0.099 0.000 0.768 33 P CB 1.099 32.762 31.700 -0.061 0.000 0.856 34 V N 1.336 121.163 119.914 -0.146 0.000 3.159 34 V HA 0.724 4.809 4.120 -0.058 0.000 0.308 34 V C -0.935 175.089 176.094 -0.117 0.000 1.190 34 V CA -1.198 61.012 62.300 -0.150 0.000 1.037 34 V CB 2.672 34.384 31.823 -0.185 0.000 1.060 34 V HN 0.388 nan 8.190 nan 0.000 0.437 35 R N 1.369 121.817 120.500 -0.087 0.000 2.532 35 R HA 0.607 4.913 4.340 -0.058 0.000 0.297 35 R C -0.302 175.964 176.300 -0.056 0.000 0.984 35 R CA 0.116 56.176 56.100 -0.066 0.000 0.884 35 R CB 1.983 32.259 30.300 -0.039 0.000 1.182 35 R HN 1.148 nan 8.270 nan 0.000 0.442 36 T N 0.742 115.258 114.554 -0.064 0.000 2.919 36 T HA 0.163 4.479 4.350 -0.058 0.000 0.302 36 T C 0.502 175.187 174.700 -0.025 0.000 1.031 36 T CA -0.519 61.552 62.100 -0.048 0.000 1.127 36 T CB 1.234 70.072 68.868 -0.050 0.000 0.952 36 T HN 0.559 nan 8.240 nan 0.000 0.540 37 E N 0.975 121.164 120.200 -0.018 0.000 2.526 37 E HA 0.211 4.526 4.350 -0.058 0.000 0.208 37 E C -0.056 176.538 176.600 -0.011 0.000 0.997 37 E CA -0.003 56.389 56.400 -0.013 0.000 0.961 37 E CB 0.921 30.611 29.700 -0.016 0.000 1.030 37 E HN 0.792 nan 8.360 nan 0.000 0.483 38 T N 0.100 114.649 114.554 -0.008 0.000 2.853 38 T HA 0.545 4.860 4.350 -0.058 0.000 0.311 38 T C -0.884 173.821 174.700 0.008 0.000 1.307 38 T CA -0.655 61.444 62.100 -0.001 0.000 1.019 38 T CB 2.114 70.980 68.868 -0.003 0.000 1.264 38 T HN 0.053 nan 8.240 nan 0.000 0.497 39 A N 2.146 124.976 122.820 0.016 0.000 2.371 39 A HA 0.746 5.032 4.320 -0.058 0.000 0.257 39 A C -0.151 177.456 177.584 0.037 0.000 1.089 39 A CA -0.342 51.712 52.037 0.029 0.000 0.794 39 A CB -0.022 18.995 19.000 0.029 0.000 1.029 39 A HN 0.789 nan 8.150 nan 0.000 0.488 40 M N 3.364 122.999 119.600 0.059 0.000 2.018 40 M HA 0.263 4.708 4.480 -0.058 0.000 0.311 40 M C -2.607 173.737 176.300 0.075 0.000 0.928 40 M CA -1.590 53.750 55.300 0.067 0.000 0.911 40 M CB 1.619 34.276 32.600 0.094 0.000 1.447 40 M HN 0.340 nan 8.290 nan 0.000 0.407 41 P HA 0.110 nan 4.420 nan 0.000 0.267 41 P C 0.040 177.380 177.300 0.066 0.000 1.200 41 P CA 0.224 63.356 63.100 0.055 0.000 0.772 41 P CB 0.543 32.267 31.700 0.040 0.000 0.855 42 R N 0.288 120.835 120.500 0.078 0.000 4.037 42 R HA -0.209 4.097 4.340 -0.058 0.000 0.418 42 R C 0.264 176.677 176.300 0.190 0.000 0.701 42 R CA 1.429 57.594 56.100 0.109 0.000 1.660 42 R CB -2.629 27.727 30.300 0.093 0.000 2.238 42 R HN 0.456 nan 8.270 nan 0.000 0.429 43 L N 1.073 122.380 121.223 0.140 0.000 2.648 43 L HA 0.320 4.626 4.340 -0.058 0.000 0.238 43 L C 1.634 178.624 176.870 0.200 0.000 1.316 43 L CA 0.429 55.353 54.840 0.140 0.000 1.241 43 L CB 0.700 42.724 42.059 -0.057 0.000 1.499 43 L HN 0.318 nan 8.230 nan 0.000 0.411 44 G N -0.386 108.530 108.800 0.194 0.000 2.739 44 G HA2 0.077 4.002 3.960 -0.058 0.000 0.200 44 G HA3 0.077 4.002 3.960 -0.058 0.000 0.200 44 G C 1.404 176.320 174.900 0.027 0.000 1.069 44 G CA 0.762 45.940 45.100 0.130 0.000 0.768 44 G HN 0.479 nan 8.290 nan 0.000 0.565 45 A N 0.415 123.190 122.820 -0.075 0.000 2.167 45 A HA 0.335 4.621 4.320 -0.058 0.000 0.214 45 A C 1.794 179.150 177.584 -0.380 0.000 1.151 45 A CA 0.516 52.414 52.037 -0.230 0.000 0.735 45 A CB -0.494 18.315 19.000 -0.318 0.000 0.802 45 A HN 0.260 nan 8.150 nan 0.000 0.467 46 F N -0.504 119.155 119.950 -0.484 0.000 2.407 46 F HA 0.192 4.681 4.527 -0.064 0.000 0.299 46 F C 0.527 175.960 175.800 -0.612 0.000 1.097 46 F CA 0.447 58.042 58.000 -0.676 0.000 1.422 46 F CB -0.246 38.115 39.000 -1.065 0.000 1.067 46 F HN 0.337 nan 8.300 nan 0.000 0.539 58 N N 1.581 120.306 118.700 0.042 0.000 2.396 58 N HA 0.213 4.918 4.740 -0.058 0.000 0.287 58 N C 0.060 175.613 175.510 0.073 0.000 1.316 58 N CA 0.519 53.597 53.050 0.046 0.000 0.972 58 N CB 0.645 39.150 38.487 0.031 0.000 1.341 58 N HN 0.206 nan 8.380 nan 0.000 0.487 59 A N 1.995 124.858 122.820 0.072 0.000 2.306 59 A HA 0.400 4.686 4.320 -0.058 0.000 0.330 59 A C 0.036 177.685 177.584 0.108 0.000 1.146 59 A CA -0.737 51.353 52.037 0.090 0.000 0.827 59 A CB 1.368 20.409 19.000 0.067 0.000 1.178 59 A HN 0.369 nan 8.150 nan 0.000 0.490 60 V N 3.067 123.069 119.914 0.145 0.000 2.408 60 V HA 0.370 4.455 4.120 -0.058 0.000 0.267 60 V C -2.314 173.833 176.094 0.089 0.000 1.047 60 V CA -1.976 60.419 62.300 0.157 0.000 0.937 60 V CB 0.896 32.871 31.823 0.254 0.000 0.999 60 V HN 0.757 nan 8.190 nan 0.000 0.472 61 P HA 0.113 nan 4.420 nan 0.000 0.265 61 P C -0.905 176.410 177.300 0.025 0.000 1.193 61 P CA 0.062 63.185 63.100 0.039 0.000 0.765 61 P CB 0.273 31.994 31.700 0.034 0.000 0.823 62 Q N 2.061 121.871 119.800 0.016 0.000 2.364 62 Q HA 0.361 4.667 4.340 -0.058 0.000 0.267 62 Q C 0.766 176.765 176.000 -0.001 0.000 0.999 62 Q CA -0.023 55.783 55.803 0.004 0.000 0.886 62 Q CB -0.123 28.616 28.738 0.003 0.000 1.243 62 Q HN 0.742 nan 8.270 nan 0.000 0.415 63 G N 1.634 110.428 108.800 -0.011 0.000 2.159 63 G HA2 -0.233 3.693 3.960 -0.058 0.000 0.227 63 G HA3 -0.233 3.693 3.960 -0.058 0.000 0.227 63 G C -0.177 174.713 174.900 -0.018 0.000 0.986 63 G CA -0.038 45.054 45.100 -0.012 0.000 0.651 63 G HN 0.632 nan 8.290 nan 0.000 0.523 64 S N 1.505 117.191 115.700 -0.025 0.000 2.528 64 S HA 0.489 4.925 4.470 -0.058 0.000 0.277 64 S C 0.331 174.893 174.600 -0.063 0.000 1.297 64 S CA -0.275 57.905 58.200 -0.033 0.000 1.052 64 S CB 1.127 64.310 63.200 -0.028 0.000 0.917 64 S HN 0.275 nan 8.310 nan 0.000 0.492 65 K N 3.678 124.045 120.400 -0.055 0.000 2.284 65 K HA 0.423 4.709 4.320 -0.058 0.000 0.287 65 K C -0.513 176.028 176.600 -0.098 0.000 1.081 65 K CA 0.040 56.286 56.287 -0.068 0.000 0.910 65 K CB 0.259 32.733 32.500 -0.043 0.000 1.088 65 K HN 0.509 nan 8.250 nan 0.000 0.478 66 L N 1.320 122.454 121.223 -0.149 0.000 2.323 66 L HA 0.414 4.719 4.340 -0.058 0.000 0.265 66 L C 0.228 176.992 176.870 -0.175 0.000 1.012 66 L CA -0.979 53.738 54.840 -0.205 0.000 0.820 66 L CB 1.833 43.657 42.059 -0.391 0.000 1.334 66 L HN 0.289 nan 8.230 nan 0.000 0.427 67 E N 3.111 123.217 120.200 -0.157 0.000 2.121 67 E HA 0.474 4.789 4.350 -0.058 0.000 0.255 67 E C -1.159 175.351 176.600 -0.150 0.000 0.906 67 E CA -0.198 56.128 56.400 -0.123 0.000 0.745 67 E CB 1.511 31.168 29.700 -0.072 0.000 1.155 67 E HN 0.386 nan 8.360 nan 0.000 0.424 68 L N 4.089 125.197 121.223 -0.192 0.000 2.331 68 L HA 0.494 4.800 4.340 -0.058 0.000 0.275 68 L C -2.089 174.636 176.870 -0.242 0.000 1.022 68 L CA -2.254 52.444 54.840 -0.236 0.000 0.812 68 L CB 1.758 43.638 42.059 -0.297 0.000 1.257 68 L HN 0.126 nan 8.230 nan 0.000 0.435 69 P HA -0.022 nan 4.420 nan 0.000 0.271 69 P C 0.623 177.716 177.300 -0.344 0.000 1.218 69 P CA -0.411 62.494 63.100 -0.326 0.000 0.780 69 P CB 1.243 32.699 31.700 -0.407 0.000 0.901 70 L N 4.704 125.882 121.223 -0.076 0.000 2.021 70 L HA -0.173 4.132 4.340 -0.058 0.000 0.215 70 L C 2.338 179.192 176.870 -0.027 0.000 1.074 70 L CA 1.980 56.794 54.840 -0.043 0.000 0.760 70 L CB -1.583 40.434 42.059 -0.069 0.000 0.889 70 L HN 0.571 nan 8.230 nan 0.000 0.433 71 W N -1.260 120.059 121.300 0.032 0.000 2.342 71 W HA -0.237 4.401 4.660 -0.037 0.000 0.297 71 W C 1.989 178.548 176.519 0.066 0.000 1.213 71 W CA 0.926 58.295 57.345 0.040 0.000 1.251 71 W CB -1.265 28.219 29.460 0.040 0.000 1.136 71 W HN 0.278 nan 8.180 nan 0.000 0.526 72 L N 2.653 123.358 121.223 -0.863 0.000 2.072 72 L HA 0.083 4.388 4.340 -0.058 0.000 0.205 72 L C 2.755 179.479 176.870 -0.244 0.000 1.079 72 L CA 2.812 57.198 54.840 -0.757 0.000 0.752 72 L CB -1.355 39.992 42.059 -1.187 0.000 0.906 72 L HN 0.026 nan 8.230 nan 0.000 0.436 73 A N -0.795 121.910 122.820 -0.192 0.000 1.933 73 A HA -0.215 4.071 4.320 -0.058 0.000 0.218 73 A C 2.357 180.104 177.584 0.271 0.000 1.175 73 A CA 1.767 53.792 52.037 -0.020 0.000 0.628 73 A CB -0.451 18.452 19.000 -0.163 0.000 0.814 73 A HN 0.468 nan 8.150 nan 0.000 0.444 74 K N -0.890 119.677 120.400 0.279 0.000 2.002 74 K HA -0.107 4.178 4.320 -0.058 0.000 0.209 74 K C 2.172 178.902 176.600 0.216 0.000 1.048 74 K CA 1.195 57.624 56.287 0.236 0.000 0.930 74 K CB -0.530 32.034 32.500 0.107 0.000 0.714 74 K HN 0.458 nan 8.250 nan 0.000 0.438 75 G N 1.095 110.005 108.800 0.183 0.000 2.442 75 G HA2 -0.222 3.704 3.960 -0.058 0.000 0.219 75 G HA3 -0.222 3.704 3.960 -0.058 0.000 0.219 75 G C 1.337 176.320 174.900 0.139 0.000 1.141 75 G CA 0.685 45.883 45.100 0.164 0.000 0.763 75 G HN 0.144 nan 8.290 nan 0.000 0.554 76 L N -0.924 120.382 121.223 0.138 0.000 2.558 76 L HA 0.346 4.651 4.340 -0.058 0.000 0.225 76 L C 0.868 177.833 176.870 0.159 0.000 1.128 76 L CA -0.624 54.282 54.840 0.109 0.000 0.868 76 L CB -0.058 42.035 42.059 0.056 0.000 1.006 76 L HN 0.129 nan 8.230 nan 0.000 0.454 77 F N 1.940 121.950 119.950 0.100 0.000 2.380 77 F HA 0.311 4.800 4.527 -0.064 0.000 0.325 77 F C 0.145 175.986 175.800 0.068 0.000 1.136 77 F CA -0.727 57.350 58.000 0.128 0.000 1.171 77 F CB 0.745 39.929 39.000 0.306 0.000 1.230 77 F HN 0.107 nan 8.300 nan 0.000 0.554 78 D N 2.175 122.014 120.400 -0.935 0.000 2.623 78 D HA 0.146 4.751 4.640 -0.058 0.000 0.241 78 D C 0.207 176.011 176.300 -0.826 0.000 1.241 78 D CA -0.654 52.990 54.000 -0.594 0.000 0.788 78 D CB 0.489 41.112 40.800 -0.296 0.000 1.413 78 D HN 0.447 nan 8.370 nan 0.000 0.429 79 N N 1.877 120.362 118.700 -0.357 0.000 2.155 79 N HA -0.347 4.359 4.740 -0.058 0.000 0.183 79 N C -0.234 175.148 175.510 -0.214 0.000 0.905 79 N CA 1.464 54.397 53.050 -0.195 0.000 0.890 79 N CB -0.691 37.736 38.487 -0.099 0.000 1.046 79 N HN 0.593 nan 8.380 nan 0.000 0.818 80 K N 1.297 121.578 120.400 -0.197 0.000 2.423 80 K HA 0.262 4.548 4.320 -0.058 0.000 0.234 80 K C -0.595 175.909 176.600 -0.160 0.000 1.051 80 K CA -0.664 55.545 56.287 -0.130 0.000 1.021 80 K CB 0.952 33.411 32.500 -0.068 0.000 1.474 80 K HN 0.112 nan 8.250 nan 0.000 0.474 81 R N 1.429 121.813 120.500 -0.193 0.000 1.545 81 R HA -0.250 4.056 4.340 -0.058 0.000 0.183 81 R C 0.921 177.158 176.300 -0.106 0.000 0.533 81 R CA 0.343 56.362 56.100 -0.135 0.000 0.364 81 R CB -1.148 29.149 30.300 -0.005 0.000 1.620 81 R HN 0.538 nan 8.270 nan 0.000 0.571 82 R N 0.706 121.120 120.500 -0.143 0.000 2.080 82 R HA 0.082 4.387 4.340 -0.058 0.000 0.222 82 R C 1.376 177.641 176.300 -0.059 0.000 1.107 82 R CA 1.265 57.311 56.100 -0.090 0.000 0.980 82 R CB 0.227 30.468 30.300 -0.098 0.000 0.879 82 R HN 0.529 nan 8.270 nan 0.000 0.439 83 I N 0.160 120.695 120.570 -0.058 0.000 3.445 83 I HA 0.120 4.255 4.170 -0.058 0.000 0.288 83 I C -0.491 175.616 176.117 -0.017 0.000 1.198 83 I CA -0.070 61.214 61.300 -0.028 0.000 1.417 83 I CB 0.596 38.587 38.000 -0.016 0.000 1.205 83 I HN 0.058 nan 8.210 nan 0.000 0.448 84 L N -1.788 119.435 121.223 0.000 0.000 2.622 84 L HA 0.620 4.925 4.340 -0.058 0.000 0.258 84 L C -0.673 176.256 176.870 0.100 0.000 0.996 84 L CA -0.935 53.921 54.840 0.027 0.000 0.858 84 L CB 1.401 43.468 42.059 0.012 0.000 1.449 84 L HN -0.059 nan 8.230 nan 0.000 0.411 85 S N -0.156 115.588 115.700 0.074 0.000 2.503 85 S HA 0.923 5.358 4.470 -0.058 0.000 0.301 85 S C -0.427 174.187 174.600 0.023 0.000 1.087 85 S CA -0.734 57.538 58.200 0.120 0.000 1.042 85 S CB 1.794 65.032 63.200 0.063 0.000 1.043 85 S HN 0.669 nan 8.310 nan 0.000 0.489 86 V N 2.203 122.102 119.914 -0.026 0.000 2.612 86 V HA 0.529 4.615 4.120 -0.058 0.000 0.301 86 V C 0.204 176.195 176.094 -0.172 0.000 1.046 86 V CA -0.615 61.527 62.300 -0.264 0.000 0.946 86 V CB 1.519 32.895 31.823 -0.744 0.000 1.003 86 V HN 1.024 nan 8.190 nan 0.000 0.459 87 E N 2.652 122.750 120.200 -0.171 0.000 2.207 87 E HA 0.553 4.868 4.350 -0.058 0.000 0.270 87 E C -1.311 175.253 176.600 -0.060 0.000 0.927 87 E CA -0.769 55.582 56.400 -0.082 0.000 0.799 87 E CB 1.639 31.306 29.700 -0.056 0.000 1.172 87 E HN 0.568 nan 8.360 nan 0.000 0.404 88 L N 5.096 126.325 121.223 0.010 0.000 2.331 88 L HA 0.346 4.652 4.340 -0.058 0.000 0.278 88 L C -2.080 174.869 176.870 0.132 0.000 1.106 88 L CA -1.951 52.942 54.840 0.089 0.000 0.824 88 L CB 0.673 42.808 42.059 0.127 0.000 1.142 88 L HN 0.419 nan 8.230 nan 0.000 0.443 89 P HA 0.033 nan 4.420 nan 0.000 0.269 89 P C 0.217 177.593 177.300 0.127 0.000 1.215 89 P CA -0.342 62.834 63.100 0.126 0.000 0.780 89 P CB 0.584 32.356 31.700 0.120 0.000 0.898 90 K N 1.749 122.190 120.400 0.068 0.000 2.113 90 K HA -0.163 4.122 4.320 -0.058 0.000 0.208 90 K C 1.668 178.366 176.600 0.164 0.000 1.047 90 K CA 1.375 57.749 56.287 0.145 0.000 0.928 90 K CB -0.833 31.778 32.500 0.184 0.000 0.716 90 K HN 0.396 nan 8.250 nan 0.000 0.446 91 I N 0.459 120.920 120.570 -0.181 0.000 2.700 91 I HA -0.241 3.895 4.170 -0.058 0.000 0.261 91 I C 1.060 177.068 176.117 -0.181 0.000 1.219 91 I CA 1.282 62.306 61.300 -0.461 0.000 1.463 91 I CB -0.127 37.423 38.000 -0.749 0.000 1.092 91 I HN 0.107 nan 8.210 nan 0.000 0.452 92 Y N -0.677 119.759 120.300 0.227 0.000 2.467 92 Y HA 0.321 4.832 4.550 -0.065 0.000 0.250 92 Y C 1.241 177.266 175.900 0.209 0.000 1.155 92 Y CA -0.506 57.727 58.100 0.222 0.000 1.249 92 Y CB -0.137 38.395 38.460 0.120 0.000 1.146 92 Y HN 0.136 nan 8.280 nan 0.000 0.524 93 Q N 0.538 120.528 119.800 0.316 0.000 2.237 93 Q HA 0.036 4.341 4.340 -0.058 0.000 0.219 93 Q C 1.191 177.329 176.000 0.230 0.000 0.999 93 Q CA -0.350 55.597 55.803 0.239 0.000 0.959 93 Q CB 0.946 29.797 28.738 0.187 0.000 1.173 93 Q HN 0.301 nan 8.270 nan 0.000 0.527 94 E N 0.553 120.848 120.200 0.157 0.000 2.086 94 E HA -0.262 4.054 4.350 -0.058 0.000 0.200 94 E C 1.683 178.343 176.600 0.100 0.000 1.012 94 E CA 1.617 58.091 56.400 0.123 0.000 0.812 94 E CB -0.374 29.373 29.700 0.077 0.000 0.743 94 E HN 0.863 nan 8.360 nan 0.000 0.453 95 G N 0.281 109.112 108.800 0.051 0.000 2.514 95 G HA2 -0.297 3.629 3.960 -0.058 0.000 0.217 95 G HA3 -0.297 3.629 3.960 -0.058 0.000 0.217 95 G C 1.151 175.991 174.900 -0.102 0.000 1.198 95 G CA 1.039 46.097 45.100 -0.070 0.000 0.780 95 G HN 0.440 nan 8.290 nan 0.000 0.565 96 W N 1.501 122.793 121.300 -0.013 0.000 2.388 96 W HA 0.011 4.632 4.660 -0.065 0.000 0.294 96 W C 3.063 179.614 176.519 0.052 0.000 1.212 96 W CA 1.208 58.505 57.345 -0.079 0.000 1.271 96 W CB 0.053 29.472 29.460 -0.068 0.000 1.126 96 W HN 0.258 nan 8.180 nan 0.000 0.535 97 R N -0.959 119.815 120.500 0.457 0.000 2.235 97 R HA 0.018 4.323 4.340 -0.058 0.000 0.213 97 R C 1.514 177.995 176.300 0.301 0.000 1.059 97 R CA 1.573 57.972 56.100 0.499 0.000 0.997 97 R CB -1.099 29.435 30.300 0.390 0.000 0.884 97 R HN -0.023 nan 8.270 nan 0.000 0.462 98 T N 0.909 115.560 114.554 0.162 0.000 2.857 98 T HA -0.006 4.309 4.350 -0.058 0.000 0.266 98 T C 1.921 176.652 174.700 0.052 0.000 1.048 98 T CA 1.157 63.307 62.100 0.083 0.000 1.139 98 T CB 0.003 68.880 68.868 0.015 0.000 0.874 98 T HN 0.035 nan 8.240 nan 0.000 0.455 99 V N 0.720 120.624 119.914 -0.017 0.000 2.358 99 V HA -0.079 4.007 4.120 -0.058 0.000 0.246 99 V C 2.009 178.104 176.094 0.002 0.000 1.047 99 V CA 1.520 63.766 62.300 -0.090 0.000 1.035 99 V CB -0.734 30.931 31.823 -0.264 0.000 0.658 99 V HN 0.469 nan 8.190 nan 0.000 0.452 100 F N 0.441 120.474 119.950 0.139 0.000 2.134 100 F HA -0.192 4.299 4.527 -0.061 0.000 0.299 100 F C 2.703 178.567 175.800 0.106 0.000 1.097 100 F CA 1.683 59.757 58.000 0.123 0.000 1.264 100 F CB -0.336 38.752 39.000 0.146 0.000 1.001 100 F HN 0.066 nan 8.300 nan 0.000 0.479 101 S N -0.029 115.842 115.700 0.286 0.000 2.368 101 S HA -0.195 4.241 4.470 -0.058 0.000 0.225 101 S C 2.296 176.975 174.600 0.130 0.000 1.030 101 S CA 0.982 59.294 58.200 0.186 0.000 0.999 101 S CB -0.626 62.661 63.200 0.146 0.000 0.844 101 S HN 0.391 nan 8.310 nan 0.000 0.459 102 A N 0.532 123.410 122.820 0.098 0.000 1.883 102 A HA -0.046 4.239 4.320 -0.058 0.000 0.217 102 A C 0.937 178.563 177.584 0.069 0.000 1.186 102 A CA 1.641 53.715 52.037 0.061 0.000 0.624 102 A CB -0.080 18.936 19.000 0.025 0.000 0.822 102 A HN 0.446 nan 8.150 nan 0.000 0.444 103 D N -3.180 117.273 120.400 0.088 0.000 2.229 103 D HA 0.129 4.735 4.640 -0.058 0.000 0.209 103 D C -2.537 173.838 176.300 0.125 0.000 1.295 103 D CA -0.697 53.359 54.000 0.093 0.000 0.913 103 D CB 0.917 41.751 40.800 0.058 0.000 1.581 103 D HN -0.003 nan 8.370 nan 0.000 0.502 104 P HA -0.058 nan 4.420 nan 0.000 0.230 104 P C 0.817 178.241 177.300 0.206 0.000 1.158 104 P CA 0.349 63.629 63.100 0.300 0.000 0.769 104 P CB 0.494 32.402 31.700 0.347 0.000 0.807 105 N N 0.298 119.080 118.700 0.137 0.000 2.396 105 N HA -0.067 4.638 4.740 -0.058 0.000 0.180 105 N C 1.803 177.355 175.510 0.070 0.000 1.028 105 N CA 1.181 54.292 53.050 0.101 0.000 0.893 105 N CB -0.438 38.099 38.487 0.083 0.000 0.967 105 N HN 0.200 nan 8.380 nan 0.000 0.440 106 V N -1.450 118.497 119.914 0.055 0.000 2.667 106 V HA 0.038 4.124 4.120 -0.058 0.000 0.252 106 V C 1.090 177.195 176.094 0.019 0.000 1.065 106 V CA 0.485 62.801 62.300 0.028 0.000 1.083 106 V CB -0.659 31.171 31.823 0.012 0.000 0.692 106 V HN -0.183 nan 8.190 nan 0.000 0.468 107 V N 2.539 122.459 119.914 0.009 0.000 2.614 107 V HA 0.224 4.310 4.120 -0.058 0.000 0.291 107 V C 0.264 176.332 176.094 -0.043 0.000 1.049 107 V CA 0.040 62.312 62.300 -0.046 0.000 1.038 107 V CB 0.982 32.689 31.823 -0.192 0.000 0.980 107 V HN 0.500 nan 8.190 nan 0.000 0.481 108 D N 4.227 124.582 120.400 -0.076 0.000 2.453 108 D HA 0.180 4.786 4.640 -0.058 0.000 0.223 108 D C 0.808 177.042 176.300 -0.110 0.000 1.183 108 D CA -0.022 53.946 54.000 -0.054 0.000 0.933 108 D CB 0.794 41.574 40.800 -0.034 0.000 1.038 108 D HN 0.499 nan 8.370 nan 0.000 0.513 109 L N 2.778 123.954 121.223 -0.078 0.000 2.552 109 L HA -0.069 4.236 4.340 -0.058 0.000 0.227 109 L C 1.750 178.595 176.870 -0.042 0.000 1.146 109 L CA 0.254 55.020 54.840 -0.123 0.000 0.858 109 L CB -0.298 41.701 42.059 -0.100 0.000 0.969 109 L HN 0.468 nan 8.230 nan 0.000 0.451 110 H N 0.568 119.590 119.070 -0.080 0.000 2.317 110 H HA -0.071 4.453 4.556 -0.055 0.000 0.304 110 H C 2.181 177.459 175.328 -0.083 0.000 1.067 110 H CA 1.568 57.575 56.048 -0.069 0.000 1.352 110 H CB 0.298 30.024 29.762 -0.060 0.000 1.398 110 H HN 0.037 nan 8.280 nan 0.000 0.510 111 K N -0.453 119.845 120.400 -0.171 0.000 2.057 111 K HA -0.062 4.223 4.320 -0.058 0.000 0.206 111 K C 1.594 178.046 176.600 -0.247 0.000 1.050 111 K CA 1.360 57.517 56.287 -0.215 0.000 0.935 111 K CB 0.135 32.575 32.500 -0.099 0.000 0.715 111 K HN 0.306 nan 8.250 nan 0.000 0.439 112 M N 0.076 119.509 119.600 -0.278 0.000 2.561 112 M HA 0.074 4.520 4.480 -0.058 0.000 0.238 112 M C 1.349 177.472 176.300 -0.295 0.000 1.131 112 M CA 0.418 55.494 55.300 -0.373 0.000 1.046 112 M CB -0.158 32.077 32.600 -0.609 0.000 1.532 112 M HN 0.159 nan 8.290 nan 0.000 0.497 113 G N 1.500 110.172 108.800 -0.213 0.000 3.198 113 G HA2 0.188 4.113 3.960 -0.058 0.000 0.203 113 G HA3 0.188 4.113 3.960 -0.058 0.000 0.203 113 G C -1.624 173.204 174.900 -0.120 0.000 1.950 113 G CA -0.005 45.036 45.100 -0.098 0.000 0.798 113 G HN 0.226 nan 8.290 nan 0.000 0.720 114 P HA 0.103 nan 4.420 nan 0.000 0.249 114 P C -0.430 176.783 177.300 -0.145 0.000 1.229 114 P CA 0.754 63.760 63.100 -0.157 0.000 0.788 114 P CB 0.086 31.650 31.700 -0.227 0.000 1.072 115 H N -1.223 117.922 119.070 0.126 0.000 2.421 115 H HA 0.209 4.729 4.556 -0.059 0.000 0.241 115 H C 0.924 176.392 175.328 0.234 0.000 1.428 115 H CA -0.585 55.580 56.048 0.195 0.000 1.136 115 H CB -0.584 29.297 29.762 0.198 0.000 1.612 115 H HN -0.114 nan 8.280 nan 0.000 0.537 116 F N 0.700 120.709 119.950 0.098 0.000 2.043 116 F HA -0.368 4.122 4.527 -0.061 0.000 0.297 116 F C 1.041 176.864 175.800 0.039 0.000 1.118 116 F CA 1.877 59.860 58.000 -0.028 0.000 1.202 116 F CB -0.304 38.487 39.000 -0.347 0.000 0.965 116 F HN 0.342 nan 8.300 nan 0.000 0.482 117 Y N -0.063 120.229 120.300 -0.013 0.000 2.220 117 Y HA 0.036 4.553 4.550 -0.055 0.000 0.291 117 Y C 2.781 178.616 175.900 -0.108 0.000 1.129 117 Y CA 1.075 59.064 58.100 -0.185 0.000 1.161 117 Y CB -1.353 37.056 38.460 -0.085 0.000 0.997 117 Y HN 0.136 nan 8.280 nan 0.000 0.522 118 G N -0.472 108.441 108.800 0.187 0.000 2.433 118 G HA2 -0.296 3.629 3.960 -0.058 0.000 0.216 118 G HA3 -0.296 3.629 3.960 -0.058 0.000 0.216 118 G C 1.615 176.534 174.900 0.033 0.000 1.186 118 G CA 0.795 45.956 45.100 0.102 0.000 0.779 118 G HN 0.418 nan 8.290 nan 0.000 0.543 119 F N 2.176 122.113 119.950 -0.022 0.000 2.134 119 F HA 0.033 4.520 4.527 -0.067 0.000 0.299 119 F C 2.641 178.281 175.800 -0.268 0.000 1.097 119 F CA 1.581 59.535 58.000 -0.077 0.000 1.264 119 F CB -0.194 38.841 39.000 0.058 0.000 1.001 119 F HN 0.146 nan 8.300 nan 0.000 0.479 120 G N -0.849 107.863 108.800 -0.146 0.000 2.418 120 G HA2 -0.255 3.670 3.960 -0.058 0.000 0.217 120 G HA3 -0.255 3.670 3.960 -0.058 0.000 0.217 120 G C 1.772 176.424 174.900 -0.413 0.000 1.158 120 G CA 1.017 45.755 45.100 -0.603 0.000 0.771 120 G HN 0.418 nan 8.290 nan 0.000 0.545 121 S N 0.365 115.903 115.700 -0.270 0.000 2.383 121 S HA -0.087 4.349 4.470 -0.058 0.000 0.227 121 S C 2.374 176.790 174.600 -0.307 0.000 1.026 121 S CA 1.051 59.123 58.200 -0.214 0.000 0.981 121 S CB -0.147 62.975 63.200 -0.130 0.000 0.818 121 S HN 0.295 nan 8.310 nan 0.000 0.472 122 Q N 0.530 120.071 119.800 -0.433 0.000 2.297 122 Q HA 0.141 4.446 4.340 -0.058 0.000 0.204 122 Q C 2.058 177.631 176.000 -0.711 0.000 0.962 122 Q CA 0.429 55.790 55.803 -0.737 0.000 0.879 122 Q CB -0.580 27.772 28.738 -0.643 0.000 0.947 122 Q HN 0.409 nan 8.270 nan 0.000 0.462 123 L N 0.452 121.376 121.223 -0.498 0.000 2.265 123 L HA -0.085 4.221 4.340 -0.058 0.000 0.215 123 L C 1.780 178.557 176.870 -0.156 0.000 1.117 123 L CA 1.150 55.828 54.840 -0.271 0.000 0.782 123 L CB -0.411 41.448 42.059 -0.333 0.000 0.914 123 L HN 0.137 nan 8.230 nan 0.000 0.441 124 L N -1.494 119.609 121.223 -0.200 0.000 2.456 124 L HA -0.190 4.115 4.340 -0.058 0.000 0.224 124 L C 2.076 178.931 176.870 -0.026 0.000 1.148 124 L CA 0.702 55.497 54.840 -0.076 0.000 0.825 124 L CB -0.831 41.204 42.059 -0.039 0.000 0.937 124 L HN 0.453 nan 8.230 nan 0.000 0.450 125 H N -1.085 117.753 119.070 -0.387 0.000 2.524 125 H HA -0.059 4.462 4.556 -0.058 0.000 0.282 125 H C 1.297 176.242 175.328 -0.639 0.000 1.016 125 H CA 0.555 56.297 56.048 -0.510 0.000 1.270 125 H CB 0.098 29.462 29.762 -0.663 0.000 1.394 125 H HN 0.335 nan 8.280 nan 0.000 0.568 126 F N 1.637 121.426 119.950 -0.268 0.000 2.731 126 F HA -0.022 4.487 4.527 -0.030 0.000 0.304 126 F C 0.543 176.208 175.800 -0.225 0.000 1.133 126 F CA -0.205 57.407 58.000 -0.646 0.000 1.380 126 F CB -0.069 38.449 39.000 -0.803 0.000 1.079 126 F HN 0.133 nan 8.300 nan 0.000 0.550 127 D N 0.678 121.093 120.400 0.025 0.000 2.859 127 D HA -0.256 4.350 4.640 -0.058 0.000 0.215 127 D C 0.129 176.485 176.300 0.093 0.000 1.253 127 D CA 0.567 54.610 54.000 0.072 0.000 0.673 127 D CB -1.061 39.802 40.800 0.105 0.000 0.941 127 D HN 0.305 nan 8.370 nan 0.000 0.394 128 S N 0.251 115.990 115.700 0.065 0.000 2.585 128 S HA 0.345 4.780 4.470 -0.058 0.000 0.273 128 S C -1.340 173.293 174.600 0.055 0.000 1.339 128 S CA -1.031 57.207 58.200 0.063 0.000 1.028 128 S CB 1.404 64.630 63.200 0.044 0.000 0.906 128 S HN 0.029 nan 8.310 nan 0.000 0.528 129 P HA 0.031 nan 4.420 nan 0.000 0.226 129 P C 0.275 177.602 177.300 0.045 0.000 1.153 129 P CA 0.874 64.002 63.100 0.048 0.000 0.777 129 P CB 0.059 31.787 31.700 0.047 0.000 0.794 130 E N -1.332 118.898 120.200 0.049 0.000 2.479 130 E HA 0.012 4.328 4.350 -0.058 0.000 0.193 130 E C 1.163 177.791 176.600 0.047 0.000 1.049 130 E CA -0.148 56.285 56.400 0.055 0.000 0.870 130 E CB -0.451 29.291 29.700 0.070 0.000 0.944 130 E HN 0.186 nan 8.360 nan 0.000 0.492 131 N N 2.057 120.777 118.700 0.034 0.000 2.096 131 N HA -0.238 4.467 4.740 -0.058 0.000 0.195 131 N C 1.750 177.272 175.510 0.020 0.000 1.017 131 N CA 1.715 54.776 53.050 0.017 0.000 0.870 131 N CB -0.300 38.195 38.487 0.013 0.000 1.024 131 N HN 0.265 nan 8.380 nan 0.000 0.434 132 A N 0.512 123.349 122.820 0.029 0.000 1.930 132 A HA -0.129 4.156 4.320 -0.058 0.000 0.217 132 A C 1.766 179.376 177.584 0.044 0.000 1.175 132 A CA 1.684 53.740 52.037 0.032 0.000 0.627 132 A CB -0.403 18.616 19.000 0.032 0.000 0.815 132 A HN 0.191 nan 8.150 nan 0.000 0.443 133 D N 0.066 120.500 120.400 0.056 0.000 2.117 133 D HA -0.083 4.523 4.640 -0.058 0.000 0.198 133 D C 1.887 178.241 176.300 0.090 0.000 0.982 133 D CA 1.055 55.101 54.000 0.077 0.000 0.828 133 D CB -0.334 40.518 40.800 0.087 0.000 0.967 133 D HN 0.525 nan 8.370 nan 0.000 0.464 134 I N 0.490 121.104 120.570 0.075 0.000 2.142 134 I HA -0.261 3.875 4.170 -0.058 0.000 0.240 134 I C 2.568 178.704 176.117 0.031 0.000 1.078 134 I CA 0.884 62.224 61.300 0.067 0.000 1.343 134 I CB -0.299 37.704 38.000 0.005 0.000 1.046 134 I HN -0.054 nan 8.210 nan 0.000 0.405 135 S N 0.276 115.983 115.700 0.012 0.000 2.359 135 S HA -0.336 4.099 4.470 -0.058 0.000 0.223 135 S C 2.116 176.742 174.600 0.043 0.000 1.039 135 S CA 2.196 60.401 58.200 0.008 0.000 1.042 135 S CB -0.372 62.832 63.200 0.007 0.000 0.915 135 S HN 0.495 nan 8.310 nan 0.000 0.439 136 Q N 0.080 119.914 119.800 0.057 0.000 2.135 136 Q HA -0.108 4.197 4.340 -0.058 0.000 0.204 136 Q C 2.233 178.294 176.000 0.101 0.000 0.981 136 Q CA 1.870 57.718 55.803 0.075 0.000 0.856 136 Q CB -0.527 28.255 28.738 0.073 0.000 0.902 136 Q HN 0.595 nan 8.270 nan 0.000 0.425 137 S N -0.103 115.663 115.700 0.109 0.000 2.368 137 S HA -0.112 4.324 4.470 -0.058 0.000 0.225 137 S C 1.908 176.580 174.600 0.121 0.000 1.030 137 S CA 1.121 59.401 58.200 0.134 0.000 0.999 137 S CB -0.302 63.001 63.200 0.172 0.000 0.844 137 S HN 0.475 nan 8.310 nan 0.000 0.459 138 L N 0.662 121.939 121.223 0.089 0.000 2.012 138 L HA -0.122 4.184 4.340 -0.058 0.000 0.210 138 L C 2.544 179.590 176.870 0.292 0.000 1.073 138 L CA 1.247 56.159 54.840 0.120 0.000 0.748 138 L CB -0.743 41.324 42.059 0.013 0.000 0.891 138 L HN 0.355 nan 8.230 nan 0.000 0.431 139 L N -0.372 120.972 121.223 0.202 0.000 1.994 139 L HA -0.215 4.090 4.340 -0.058 0.000 0.208 139 L C 2.719 179.733 176.870 0.240 0.000 1.071 139 L CA 1.769 56.739 54.840 0.218 0.000 0.745 139 L CB -0.687 41.452 42.059 0.132 0.000 0.892 139 L HN 0.217 nan 8.230 nan 0.000 0.431 140 Q N -0.813 119.097 119.800 0.184 0.000 2.170 140 Q HA -0.157 4.148 4.340 -0.058 0.000 0.203 140 Q C 2.161 178.285 176.000 0.207 0.000 0.976 140 Q CA 2.018 57.921 55.803 0.167 0.000 0.858 140 Q CB -0.859 27.964 28.738 0.142 0.000 0.907 140 Q HN 0.559 nan 8.270 nan 0.000 0.433 141 T N 0.981 115.683 114.554 0.248 0.000 2.777 141 T HA -0.106 4.210 4.350 -0.058 0.000 0.266 141 T C 1.421 176.367 174.700 0.410 0.000 1.040 141 T CA 0.972 63.231 62.100 0.266 0.000 1.141 141 T CB -0.331 68.589 68.868 0.086 0.000 0.868 141 T HN 0.218 nan 8.240 nan 0.000 0.444 142 F N 1.580 121.743 119.950 0.355 0.000 2.146 142 F HA 0.089 4.582 4.527 -0.058 0.000 0.298 142 F C 1.919 177.835 175.800 0.192 0.000 1.096 142 F CA 0.458 58.607 58.000 0.249 0.000 1.275 142 F CB -0.539 38.489 39.000 0.046 0.000 1.008 142 F HN 0.090 nan 8.300 nan 0.000 0.480 143 I N -0.108 120.494 120.570 0.053 0.000 2.226 143 I HA -0.233 3.902 4.170 -0.058 0.000 0.245 143 I C 2.571 178.689 176.117 0.002 0.000 1.100 143 I CA 1.526 62.784 61.300 -0.070 0.000 1.374 143 I CB -1.175 36.831 38.000 0.011 0.000 1.057 143 I HN 0.271 nan 8.210 nan 0.000 0.413 144 G N 0.109 108.959 108.800 0.083 0.000 2.650 144 G HA2 -0.113 3.812 3.960 -0.058 0.000 0.214 144 G HA3 -0.113 3.812 3.960 -0.058 0.000 0.214 144 G C 1.719 176.682 174.900 0.106 0.000 1.136 144 G CA 0.078 45.240 45.100 0.103 0.000 0.789 144 G HN 0.322 nan 8.290 nan 0.000 0.536 145 R N -1.303 119.258 120.500 0.101 0.000 2.335 145 R HA 0.261 4.567 4.340 -0.058 0.000 0.210 145 R C 1.757 178.066 176.300 0.015 0.000 0.892 145 R CA -0.438 55.721 56.100 0.099 0.000 1.048 145 R CB -0.136 30.280 30.300 0.194 0.000 1.067 145 R HN 0.326 nan 8.270 nan 0.000 0.524 146 F N 2.141 121.938 119.950 -0.254 0.000 2.091 146 F HA -0.263 4.229 4.527 -0.058 0.000 0.299 146 F C 2.386 178.099 175.800 -0.146 0.000 1.103 146 F CA 1.713 59.507 58.000 -0.344 0.000 1.228 146 F CB 0.061 38.750 39.000 -0.520 0.000 0.984 146 F HN -0.185 nan 8.300 nan 0.000 0.477 147 R N 0.895 121.339 120.500 -0.093 0.000 2.081 147 R HA -0.175 4.131 4.340 -0.058 0.000 0.235 147 R C 2.454 178.642 176.300 -0.186 0.000 1.131 147 R CA 2.032 58.034 56.100 -0.164 0.000 0.960 147 R CB -0.790 29.538 30.300 0.046 0.000 0.856 147 R HN 0.424 nan 8.270 nan 0.000 0.436 148 R N -0.094 120.356 120.500 -0.084 0.000 2.096 148 R HA -0.024 4.281 4.340 -0.058 0.000 0.235 148 R C 2.115 178.373 176.300 -0.069 0.000 1.127 148 R CA 1.789 57.865 56.100 -0.039 0.000 0.968 148 R CB -0.318 29.998 30.300 0.026 0.000 0.861 148 R HN 0.338 nan 8.270 nan 0.000 0.440 149 I N 0.282 120.789 120.570 -0.105 0.000 2.252 149 I HA -0.278 3.857 4.170 -0.058 0.000 0.245 149 I C 2.640 178.670 176.117 -0.146 0.000 1.102 149 I CA 1.330 62.602 61.300 -0.046 0.000 1.385 149 I CB -0.225 37.755 38.000 -0.033 0.000 1.064 149 I HN 0.350 nan 8.210 nan 0.000 0.414 150 M N 0.688 120.057 119.600 -0.386 0.000 2.132 150 M HA -0.208 4.237 4.480 -0.058 0.000 0.263 150 M C 1.713 177.849 176.300 -0.273 0.000 1.065 150 M CA 1.876 56.938 55.300 -0.396 0.000 1.122 150 M CB -0.152 32.081 32.600 -0.612 0.000 1.365 150 M HN 0.111 nan 8.290 nan 0.000 0.411 151 D N 0.096 120.342 120.400 -0.258 0.000 2.123 151 D HA -0.129 4.476 4.640 -0.058 0.000 0.196 151 D C 2.049 178.179 176.300 -0.284 0.000 0.992 151 D CA 1.749 55.567 54.000 -0.303 0.000 0.833 151 D CB -0.265 40.315 40.800 -0.367 0.000 0.954 151 D HN 0.366 nan 8.370 nan 0.000 0.455 152 S N 0.363 115.979 115.700 -0.141 0.000 2.368 152 S HA -0.133 4.303 4.470 -0.058 0.000 0.224 152 S C 2.146 176.761 174.600 0.026 0.000 1.029 152 S CA 1.282 59.500 58.200 0.030 0.000 0.988 152 S CB -0.267 63.072 63.200 0.231 0.000 0.838 152 S HN 0.392 nan 8.310 nan 0.000 0.462 153 S N 1.800 117.386 115.700 -0.191 0.000 2.419 153 S HA -0.128 4.308 4.470 -0.058 0.000 0.235 153 S C 1.381 175.731 174.600 -0.416 0.000 1.019 153 S CA 0.850 58.621 58.200 -0.714 0.000 0.982 153 S CB -0.405 62.417 63.200 -0.630 0.000 0.789 153 S HN 0.593 nan 8.310 nan 0.000 0.490 154 Q N 0.722 120.369 119.800 -0.254 0.000 2.188 154 Q HA 0.296 4.601 4.340 -0.058 0.000 0.212 154 Q C -0.209 175.711 176.000 -0.133 0.000 0.846 154 Q CA -0.226 55.469 55.803 -0.179 0.000 0.989 154 Q CB -0.067 28.573 28.738 -0.163 0.000 1.114 154 Q HN 0.606 nan 8.270 nan 0.000 0.488 155 N N 0.875 119.499 118.700 -0.126 0.000 2.707 155 N HA -0.284 4.421 4.740 -0.058 0.000 0.253 155 N C 0.539 175.981 175.510 -0.113 0.000 0.998 155 N CA 0.576 53.577 53.050 -0.081 0.000 0.751 155 N CB -0.668 37.809 38.487 -0.016 0.000 0.920 155 N HN 0.476 nan 8.380 nan 0.000 0.539 156 A N -0.277 122.389 122.820 -0.256 0.000 1.978 156 A HA -0.139 4.146 4.320 -0.058 0.000 0.220 156 A C 1.291 178.845 177.584 -0.050 0.000 1.170 156 A CA 1.661 53.543 52.037 -0.259 0.000 0.636 156 A CB -0.462 18.244 19.000 -0.491 0.000 0.810 156 A HN 0.675 nan 8.150 nan 0.000 0.448 157 Y N -0.879 119.430 120.300 0.016 0.000 2.607 157 Y HA 0.159 4.674 4.550 -0.058 0.000 0.266 157 Y C 0.274 176.186 175.900 0.021 0.000 1.178 157 Y CA -0.585 57.525 58.100 0.017 0.000 1.226 157 Y CB 0.062 38.532 38.460 0.017 0.000 1.144 157 Y HN 0.259 nan 8.280 nan 0.000 0.528 158 N N 3.049 121.826 118.700 0.129 0.000 2.686 158 N HA -0.207 4.498 4.740 -0.058 0.000 0.261 158 N C -0.344 175.220 175.510 0.091 0.000 1.001 158 N CA 1.498 54.601 53.050 0.089 0.000 0.764 158 N CB -0.967 37.567 38.487 0.078 0.000 0.898 158 N HN 0.781 nan 8.380 nan 0.000 0.544 159 E N -1.328 118.927 120.200 0.093 0.000 2.431 159 E HA 0.424 4.740 4.350 -0.058 0.000 0.268 159 E C -1.244 175.398 176.600 0.070 0.000 0.953 159 E CA -0.954 55.497 56.400 0.084 0.000 0.810 159 E CB 1.538 31.305 29.700 0.111 0.000 1.369 159 E HN -0.062 nan 8.360 nan 0.000 0.440 160 D N 1.022 121.456 120.400 0.056 0.000 2.316 160 D HA 0.069 4.674 4.640 -0.058 0.000 0.245 160 D C 0.415 176.740 176.300 0.042 0.000 1.171 160 D CA -0.049 53.979 54.000 0.046 0.000 0.856 160 D CB 1.454 42.272 40.800 0.029 0.000 1.090 160 D HN 0.555 nan 8.370 nan 0.000 0.476 161 T N -0.133 114.455 114.554 0.056 0.000 3.107 161 T HA 0.027 4.342 4.350 -0.058 0.000 0.249 161 T C 1.660 176.304 174.700 -0.094 0.000 1.096 161 T CA -0.139 61.974 62.100 0.022 0.000 1.012 161 T CB 0.137 69.095 68.868 0.151 0.000 0.977 161 T HN 0.136 nan 8.240 nan 0.000 0.527 162 S N 2.018 117.681 115.700 -0.062 0.000 2.383 162 S HA -0.029 4.407 4.470 -0.058 0.000 0.229 162 S C 2.479 177.008 174.600 -0.119 0.000 1.030 162 S CA 1.160 59.300 58.200 -0.101 0.000 1.002 162 S CB -0.647 62.522 63.200 -0.051 0.000 0.829 162 S HN 0.806 nan 8.310 nan 0.000 0.467 163 A N 0.559 123.332 122.820 -0.077 0.000 2.066 163 A HA 0.136 4.421 4.320 -0.058 0.000 0.218 163 A C 2.048 179.582 177.584 -0.084 0.000 1.157 163 A CA 0.779 52.777 52.037 -0.066 0.000 0.670 163 A CB -0.393 18.588 19.000 -0.032 0.000 0.804 163 A HN 0.480 nan 8.150 nan 0.000 0.453 164 L N -0.789 120.367 121.223 -0.111 0.000 2.168 164 L HA -0.013 4.292 4.340 -0.058 0.000 0.203 164 L C 2.223 178.965 176.870 -0.214 0.000 1.078 164 L CA 0.742 55.510 54.840 -0.121 0.000 0.780 164 L CB -0.038 41.968 42.059 -0.089 0.000 0.939 164 L HN 0.149 nan 8.230 nan 0.000 0.451 165 V N 0.549 120.237 119.914 -0.376 0.000 2.568 165 V HA -0.288 3.797 4.120 -0.058 0.000 0.253 165 V C 2.677 178.602 176.094 -0.282 0.000 1.072 165 V CA 1.558 63.570 62.300 -0.480 0.000 1.084 165 V CB -1.019 30.421 31.823 -0.638 0.000 0.676 165 V HN 0.576 nan 8.190 nan 0.000 0.469 166 A N -0.019 122.667 122.820 -0.223 0.000 2.121 166 A HA -0.113 4.173 4.320 -0.058 0.000 0.218 166 A C 2.183 179.690 177.584 -0.129 0.000 1.154 166 A CA 1.101 53.014 52.037 -0.207 0.000 0.679 166 A CB -0.309 18.603 19.000 -0.147 0.000 0.795 166 A HN 0.581 nan 8.150 nan 0.000 0.458 167 R N -1.328 119.128 120.500 -0.074 0.000 2.468 167 R HA 0.295 4.601 4.340 -0.058 0.000 0.280 167 R C -0.944 175.371 176.300 0.024 0.000 0.963 167 R CA -0.413 55.685 56.100 -0.002 0.000 1.083 167 R CB 0.209 30.505 30.300 -0.007 0.000 1.200 167 R HN 0.223 nan 8.270 nan 0.000 0.541 168 L N 1.771 122.996 121.223 0.003 0.000 2.357 168 L HA 0.142 4.448 4.340 -0.058 0.000 0.273 168 L C 0.493 177.428 176.870 0.108 0.000 1.080 168 L CA -0.654 54.220 54.840 0.056 0.000 0.803 168 L CB 0.895 42.959 42.059 0.008 0.000 1.174 168 L HN 0.102 nan 8.230 nan 0.000 0.443 169 D N 2.036 122.537 120.400 0.169 0.000 2.398 169 D HA 0.001 4.606 4.640 -0.058 0.000 0.247 169 D C 0.545 176.927 176.300 0.137 0.000 1.227 169 D CA -0.219 53.886 54.000 0.174 0.000 0.980 169 D CB 0.996 41.968 40.800 0.287 0.000 1.106 169 D HN 0.430 nan 8.370 nan 0.000 0.493 170 E N 0.487 120.717 120.200 0.050 0.000 2.085 170 E HA -0.184 4.131 4.350 -0.058 0.000 0.194 170 E C 1.702 178.359 176.600 0.095 0.000 0.994 170 E CA 0.836 57.248 56.400 0.018 0.000 0.801 170 E CB -0.427 29.183 29.700 -0.151 0.000 0.743 170 E HN 0.616 nan 8.360 nan 0.000 0.453 171 M N 0.694 120.378 119.600 0.140 0.000 2.086 171 M HA -0.193 4.252 4.480 -0.058 0.000 0.261 171 M C 1.782 178.134 176.300 0.087 0.000 1.067 171 M CA 1.666 57.017 55.300 0.084 0.000 1.116 171 M CB -0.021 32.586 32.600 0.011 0.000 1.348 171 M HN -0.018 nan 8.290 nan 0.000 0.407 172 E N -0.116 120.175 120.200 0.152 0.000 2.110 172 E HA -0.200 4.115 4.350 -0.058 0.000 0.193 172 E C 2.060 178.770 176.600 0.183 0.000 0.988 172 E CA 1.169 57.688 56.400 0.199 0.000 0.804 172 E CB -0.160 29.695 29.700 0.258 0.000 0.745 172 E HN 0.567 nan 8.360 nan 0.000 0.458 173 R N 0.225 120.807 120.500 0.137 0.000 2.096 173 R HA -0.091 4.215 4.340 -0.058 0.000 0.235 173 R C 2.507 178.909 176.300 0.171 0.000 1.127 173 R CA 1.114 57.290 56.100 0.125 0.000 0.968 173 R CB -0.433 29.898 30.300 0.052 0.000 0.861 173 R HN 0.208 nan 8.270 nan 0.000 0.440 174 G N 1.088 109.965 108.800 0.127 0.000 2.418 174 G HA2 -0.226 3.699 3.960 -0.058 0.000 0.217 174 G HA3 -0.226 3.699 3.960 -0.058 0.000 0.217 174 G C 1.437 176.405 174.900 0.113 0.000 1.158 174 G CA 0.387 45.551 45.100 0.107 0.000 0.771 174 G HN 0.126 nan 8.290 nan 0.000 0.545 175 L N -0.830 120.471 121.223 0.131 0.000 2.027 175 L HA 0.023 4.328 4.340 -0.058 0.000 0.206 175 L C 2.551 179.483 176.870 0.104 0.000 1.074 175 L CA 1.087 56.000 54.840 0.123 0.000 0.745 175 L CB -0.417 41.748 42.059 0.176 0.000 0.898 175 L HN 0.269 nan 8.230 nan 0.000 0.433 176 F N 0.732 120.695 119.950 0.021 0.000 2.091 176 F HA -0.346 4.147 4.527 -0.057 0.000 0.299 176 F C 2.736 178.533 175.800 -0.004 0.000 1.103 176 F CA 2.145 60.142 58.000 -0.006 0.000 1.228 176 F CB -0.241 38.757 39.000 -0.004 0.000 0.984 176 F HN 0.093 nan 8.300 nan 0.000 0.477 177 Q N -0.499 119.395 119.800 0.155 0.000 2.084 177 Q HA -0.189 4.116 4.340 -0.058 0.000 0.202 177 Q C 2.002 177.977 176.000 -0.042 0.000 0.978 177 Q CA 2.253 58.098 55.803 0.069 0.000 0.844 177 Q CB -0.293 28.523 28.738 0.131 0.000 0.898 177 Q HN 0.426 nan 8.270 nan 0.000 0.426 178 T N -0.265 114.276 114.554 -0.021 0.000 2.746 178 T HA -0.104 4.212 4.350 -0.058 0.000 0.267 178 T C 1.550 176.200 174.700 -0.083 0.000 1.039 178 T CA 1.163 63.246 62.100 -0.029 0.000 1.142 178 T CB -0.591 68.279 68.868 0.004 0.000 0.866 178 T HN 0.595 nan 8.240 nan 0.000 0.444 179 G N 0.639 109.348 108.800 -0.151 0.000 2.433 179 G HA2 -0.251 3.674 3.960 -0.058 0.000 0.216 179 G HA3 -0.251 3.674 3.960 -0.058 0.000 0.216 179 G C 1.433 176.187 174.900 -0.244 0.000 1.186 179 G CA 0.966 45.943 45.100 -0.205 0.000 0.779 179 G HN 0.519 nan 8.290 nan 0.000 0.543 180 Q N -0.070 119.502 119.800 -0.380 0.000 2.084 180 Q HA -0.140 4.166 4.340 -0.058 0.000 0.202 180 Q C 2.508 178.431 176.000 -0.127 0.000 0.978 180 Q CA 1.505 57.124 55.803 -0.307 0.000 0.844 180 Q CB -0.143 28.354 28.738 -0.403 0.000 0.898 180 Q HN 0.320 nan 8.270 nan 0.000 0.426 181 K N -0.090 120.254 120.400 -0.093 0.000 2.032 181 K HA -0.134 4.151 4.320 -0.058 0.000 0.209 181 K C 1.943 178.539 176.600 -0.006 0.000 1.048 181 K CA 1.712 57.982 56.287 -0.028 0.000 0.927 181 K CB -0.725 31.767 32.500 -0.014 0.000 0.712 181 K HN 0.383 nan 8.250 nan 0.000 0.441 182 G N 1.838 110.625 108.800 -0.022 0.000 2.422 182 G HA2 -0.189 3.737 3.960 -0.058 0.000 0.218 182 G HA3 -0.189 3.737 3.960 -0.058 0.000 0.218 182 G C 1.507 176.430 174.900 0.039 0.000 1.140 182 G CA 0.310 45.411 45.100 0.002 0.000 0.775 182 G HN 0.295 nan 8.290 nan 0.000 0.545 183 L N 0.688 121.918 121.223 0.012 0.000 2.131 183 L HA 0.086 4.391 4.340 -0.058 0.000 0.206 183 L C 2.124 179.084 176.870 0.150 0.000 1.087 183 L CA 1.399 56.282 54.840 0.071 0.000 0.767 183 L CB -0.997 41.056 42.059 -0.009 0.000 0.917 183 L HN 0.287 nan 8.230 nan 0.000 0.441 184 N N -0.010 118.736 118.700 0.076 0.000 2.188 184 N HA -0.227 4.478 4.740 -0.058 0.000 0.184 184 N C 1.360 176.929 175.510 0.097 0.000 1.018 184 N CA 1.259 54.355 53.050 0.075 0.000 0.858 184 N CB 0.046 38.554 38.487 0.036 0.000 0.989 184 N HN 0.381 nan 8.380 nan 0.000 0.426 185 D N 0.592 121.054 120.400 0.104 0.000 2.117 185 D HA -0.194 4.412 4.640 -0.058 0.000 0.197 185 D C 1.682 178.089 176.300 0.180 0.000 0.987 185 D CA 0.845 54.913 54.000 0.114 0.000 0.829 185 D CB -0.092 40.762 40.800 0.089 0.000 0.961 185 D HN 0.205 nan 8.370 nan 0.000 0.460 186 F N 1.021 121.024 119.950 0.088 0.000 2.102 186 F HA -0.113 4.380 4.527 -0.058 0.000 0.298 186 F C 2.273 178.216 175.800 0.239 0.000 1.105 186 F CA 1.586 59.683 58.000 0.161 0.000 1.239 186 F CB -0.505 38.546 39.000 0.085 0.000 0.991 186 F HN -0.012 nan 8.300 nan 0.000 0.474 187 Q N -0.502 119.318 119.800 0.033 0.000 2.096 187 Q HA -0.228 4.077 4.340 -0.058 0.000 0.204 187 Q C 2.452 178.379 176.000 -0.121 0.000 0.982 187 Q CA 1.969 57.716 55.803 -0.093 0.000 0.850 187 Q CB -0.731 28.045 28.738 0.063 0.000 0.901 187 Q HN 0.487 nan 8.270 nan 0.000 0.422 188 C N -0.492 118.791 119.300 -0.029 0.000 2.440 188 C HA -0.135 4.290 4.460 -0.058 0.000 0.278 188 C C 2.260 177.217 174.990 -0.056 0.000 1.295 188 C CA 0.167 59.167 59.018 -0.030 0.000 1.738 188 C CB -1.156 26.597 27.740 0.020 0.000 1.987 188 C HN 0.730 nan 8.230 nan 0.000 0.492 189 W N 2.015 123.208 121.300 -0.178 0.000 2.355 189 W HA -0.164 4.462 4.660 -0.058 0.000 0.309 189 W C 2.368 178.743 176.519 -0.240 0.000 1.206 189 W CA 1.850 59.089 57.345 -0.178 0.000 1.284 189 W CB -0.560 28.800 29.460 -0.167 0.000 1.145 189 W HN 0.429 nan 8.180 nan 0.000 0.502 190 E N 0.298 120.165 120.200 -0.555 0.000 2.267 190 E HA -0.252 4.063 4.350 -0.058 0.000 0.197 190 E C 1.923 178.190 176.600 -0.555 0.000 0.998 190 E CA 1.430 57.366 56.400 -0.773 0.000 0.830 190 E CB -0.135 29.184 29.700 -0.634 0.000 0.751 190 E HN 0.342 nan 8.360 nan 0.000 0.491 191 K N -0.312 119.858 120.400 -0.384 0.000 2.167 191 K HA 0.061 4.346 4.320 -0.058 0.000 0.203 191 K C 0.964 177.397 176.600 -0.279 0.000 1.052 191 K CA 0.450 56.580 56.287 -0.262 0.000 0.956 191 K CB 0.086 32.488 32.500 -0.163 0.000 0.735 191 K HN 0.262 nan 8.250 nan 0.000 0.451 192 G N 0.000 108.588 108.800 -0.353 0.000 5.446 192 G HA2 0.000 3.925 3.960 -0.058 0.000 0.244 192 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 192 G CA 0.000 44.922 45.100 -0.297 0.000 0.502 192 G HN 0.000 nan 8.290 nan 0.000 0.925