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 1nt2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KELMRNVYLL DDTLVTKSKY GSHYGEKVFD GYREWVPWRS KLAAMILKGH DATA SEQUENCE RLKLRGDERV LYLGAASGTT VSHLADIVDE GIIYAVEYSA KPFEKLLELV DATA SEQUENCE RERNNIIPLL FDASKPWKYS GIVEKVDLIY QDIAQKNQIE ILKANAEFFL DATA SEQUENCE KEKGEVVIMV KARSIDSTAE PEEVFKSVLK EMEGDFKIVK HGSLMPYHRD DATA SEQUENCE HIFIHAYRF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.723 176.600 0.204 0.000 0.988 2 K CA 0.000 56.333 56.287 0.077 0.000 0.838 2 K CB 0.000 32.534 32.500 0.057 0.000 1.064 3 E N 2.494 122.821 120.200 0.212 0.000 2.244 3 E HA 0.269 4.618 4.350 -0.000 0.000 0.260 3 E C -0.476 176.187 176.600 0.106 0.000 0.884 3 E CA -0.488 56.098 56.400 0.309 0.000 0.777 3 E CB 1.417 31.358 29.700 0.401 0.000 1.197 3 E HN 0.574 nan 8.360 nan 0.000 0.416 4 L N 1.070 122.310 121.223 0.028 0.000 2.577 4 L HA 0.330 4.670 4.340 -0.000 0.000 0.225 4 L C 0.973 177.814 176.870 -0.048 0.000 1.053 4 L CA 0.518 55.349 54.840 -0.015 0.000 0.866 4 L CB 0.194 42.236 42.059 -0.028 0.000 1.132 4 L HN 0.403 nan 8.230 nan 0.000 0.486 5 M N -1.937 117.612 119.600 -0.086 0.000 2.907 5 M HA 0.337 4.817 4.480 -0.000 0.000 0.282 5 M C 0.677 176.898 176.300 -0.132 0.000 1.259 5 M CA -0.757 54.489 55.300 -0.089 0.000 0.753 5 M CB 1.412 33.977 32.600 -0.058 0.000 1.744 5 M HN -0.203 nan 8.290 nan 0.000 0.434 6 R N 1.163 121.605 120.500 -0.096 0.000 2.143 6 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 6 R C 0.335 176.545 176.300 -0.151 0.000 1.126 6 R CA 1.930 57.976 56.100 -0.090 0.000 0.927 6 R CB -0.316 29.944 30.300 -0.066 0.000 0.860 6 R HN 0.591 nan 8.270 nan 0.000 0.433 7 N N -0.404 118.174 118.700 -0.203 0.000 2.517 7 N HA 0.128 4.868 4.740 -0.000 0.000 0.285 7 N C -1.370 173.903 175.510 -0.395 0.000 1.528 7 N CA -0.039 52.844 53.050 -0.278 0.000 0.892 7 N CB 1.643 40.049 38.487 -0.135 0.000 1.356 7 N HN -0.108 nan 8.380 nan 0.000 0.495 8 V N 1.904 121.512 119.914 -0.511 0.000 2.357 8 V HA 0.485 4.605 4.120 -0.000 0.000 0.284 8 V C -0.822 174.979 176.094 -0.488 0.000 1.018 8 V CA -0.397 61.718 62.300 -0.309 0.000 0.841 8 V CB 0.573 32.368 31.823 -0.047 0.000 0.991 8 V HN 0.096 nan 8.190 nan 0.000 0.437 9 Y N 3.731 124.125 120.300 0.157 0.000 2.665 9 Y HA 0.658 5.208 4.550 -0.000 0.000 0.336 9 Y C -0.083 175.855 175.900 0.064 0.000 1.085 9 Y CA -1.507 56.645 58.100 0.086 0.000 1.096 9 Y CB 1.821 40.317 38.460 0.059 0.000 1.301 9 Y HN 0.346 nan 8.280 nan 0.000 0.493 10 L N 2.675 124.017 121.223 0.198 0.000 2.599 10 L HA 0.373 4.713 4.340 -0.000 0.000 0.241 10 L C -0.954 175.928 176.870 0.021 0.000 1.207 10 L CA -0.129 54.768 54.840 0.096 0.000 0.987 10 L CB 0.004 42.102 42.059 0.064 0.000 1.318 10 L HN 0.364 nan 8.230 nan 0.000 0.458 11 L N 2.459 123.666 121.223 -0.026 0.000 2.667 11 L HA -0.124 4.216 4.340 -0.000 0.000 0.278 11 L C 1.437 178.247 176.870 -0.100 0.000 1.217 11 L CA 0.444 55.191 54.840 -0.156 0.000 0.935 11 L CB -0.059 41.824 42.059 -0.295 0.000 1.193 11 L HN 0.677 nan 8.230 nan 0.000 0.493 12 D N 2.301 122.638 120.400 -0.105 0.000 4.522 12 D HA -0.331 4.309 4.640 -0.000 0.000 0.302 12 D C 0.617 176.906 176.300 -0.019 0.000 0.484 12 D CA 2.728 56.691 54.000 -0.063 0.000 1.355 12 D CB -0.122 40.636 40.800 -0.069 0.000 0.790 12 D HN 0.876 nan 8.370 nan 0.000 0.336 13 D N -1.375 119.029 120.400 0.005 0.000 2.615 13 D HA 0.216 4.856 4.640 -0.000 0.000 0.274 13 D C -1.103 175.241 176.300 0.073 0.000 1.512 13 D CA 0.039 54.062 54.000 0.039 0.000 0.803 13 D CB 0.893 41.721 40.800 0.047 0.000 1.182 13 D HN -0.013 nan 8.370 nan 0.000 0.473 14 T N 1.126 115.730 114.554 0.083 0.000 2.743 14 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 14 T C -0.247 174.556 174.700 0.171 0.000 0.972 14 T CA -0.487 61.705 62.100 0.153 0.000 0.967 14 T CB 0.914 69.917 68.868 0.226 0.000 0.926 14 T HN 0.006 nan 8.240 nan 0.000 0.459 15 L N 6.817 128.137 121.223 0.162 0.000 2.455 15 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 15 L C -0.179 176.889 176.870 0.328 0.000 1.174 15 L CA 0.483 55.434 54.840 0.185 0.000 0.869 15 L CB 0.217 42.324 42.059 0.079 0.000 1.130 15 L HN 0.518 nan 8.230 nan 0.000 0.474 16 V N 0.813 120.945 119.914 0.364 0.000 3.216 16 V HA 0.848 4.968 4.120 -0.000 0.000 0.302 16 V C -0.566 175.758 176.094 0.383 0.000 1.286 16 V CA -0.146 62.416 62.300 0.437 0.000 1.048 16 V CB 1.869 34.010 31.823 0.531 0.000 1.081 16 V HN 0.879 nan 8.190 nan 0.000 0.442 17 T N -0.996 113.731 114.554 0.289 0.000 2.841 17 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 17 T C -0.420 174.320 174.700 0.067 0.000 1.000 17 T CA -0.645 61.515 62.100 0.100 0.000 0.977 17 T CB 1.644 70.424 68.868 -0.146 0.000 0.979 17 T HN 1.188 nan 8.240 nan 0.000 0.446 18 K N 2.647 123.042 120.400 -0.008 0.000 2.361 18 K HA 0.265 4.585 4.320 -0.000 0.000 0.283 18 K C -0.355 176.103 176.600 -0.237 0.000 1.078 18 K CA 0.030 56.148 56.287 -0.281 0.000 1.041 18 K CB -0.165 32.259 32.500 -0.127 0.000 0.932 18 K HN 0.671 nan 8.250 nan 0.000 0.462 19 S N 2.956 118.493 115.700 -0.271 0.000 2.685 19 S HA 0.444 4.914 4.470 -0.000 0.000 0.282 19 S C -1.120 173.365 174.600 -0.192 0.000 1.159 19 S CA -0.891 57.210 58.200 -0.164 0.000 0.833 19 S CB 1.035 64.169 63.200 -0.109 0.000 1.151 19 S HN 0.726 nan 8.310 nan 0.000 0.485 20 K N 0.938 121.210 120.400 -0.213 0.000 2.734 20 K HA 0.312 4.632 4.320 -0.000 0.000 0.200 20 K C -1.252 175.088 176.600 -0.433 0.000 1.120 20 K CA -0.428 55.674 56.287 -0.310 0.000 1.067 20 K CB 0.029 32.311 32.500 -0.363 0.000 0.771 20 K HN 0.472 nan 8.250 nan 0.000 0.481 21 Y N 0.305 120.516 120.300 -0.149 0.000 2.587 21 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 21 Y C 1.272 177.083 175.900 -0.148 0.000 1.065 21 Y CA -0.898 57.115 58.100 -0.145 0.000 1.126 21 Y CB 1.657 40.015 38.460 -0.171 0.000 1.279 21 Y HN 0.146 nan 8.280 nan 0.000 0.489 22 G N 0.074 108.922 108.800 0.080 0.000 2.611 22 G HA2 0.320 4.280 3.960 -0.000 0.000 0.273 22 G HA3 0.320 4.280 3.960 -0.000 0.000 0.273 22 G C -0.628 174.230 174.900 -0.069 0.000 1.305 22 G CA -0.559 44.532 45.100 -0.015 0.000 1.010 22 G HN 0.584 nan 8.290 nan 0.000 0.509 23 S N -1.952 113.691 115.700 -0.094 0.000 2.411 23 S HA 0.176 4.646 4.470 -0.000 0.000 0.294 23 S C 0.686 175.239 174.600 -0.078 0.000 1.115 23 S CA -0.411 57.696 58.200 -0.154 0.000 1.071 23 S CB 1.282 64.371 63.200 -0.186 0.000 0.967 23 S HN 0.716 nan 8.310 nan 0.000 0.488 24 H N 3.582 122.551 119.070 -0.168 0.000 2.403 24 H HA 0.057 4.613 4.556 -0.000 0.000 0.298 24 H C 1.038 176.408 175.328 0.071 0.000 1.059 24 H CA 2.228 58.256 56.048 -0.032 0.000 1.363 24 H CB 0.046 29.833 29.762 0.042 0.000 1.410 24 H HN 0.938 nan 8.280 nan 0.000 0.528 25 Y N -4.019 116.273 120.300 -0.014 0.000 2.912 25 Y HA 0.460 5.009 4.550 -0.000 0.000 0.250 25 Y C 1.186 177.089 175.900 0.005 0.000 1.073 25 Y CA -0.088 57.985 58.100 -0.045 0.000 1.275 25 Y CB 0.032 38.505 38.460 0.022 0.000 1.470 25 Y HN 0.041 nan 8.280 nan 0.000 0.447 26 G N 1.496 109.931 108.800 -0.608 0.000 2.415 26 G HA2 0.411 4.371 3.960 -0.000 0.000 0.317 26 G HA3 0.411 4.371 3.960 -0.000 0.000 0.317 26 G C -0.754 173.964 174.900 -0.303 0.000 1.152 26 G CA -0.536 44.395 45.100 -0.282 0.000 0.956 26 G HN 0.266 nan 8.290 nan 0.000 0.458 27 E N 1.533 121.632 120.200 -0.169 0.000 2.494 27 E HA -0.078 4.272 4.350 -0.000 0.000 0.209 27 E C 0.867 177.346 176.600 -0.202 0.000 1.185 27 E CA 0.414 56.720 56.400 -0.156 0.000 0.940 27 E CB 0.109 29.754 29.700 -0.091 0.000 0.902 27 E HN 0.324 nan 8.360 nan 0.000 0.577 28 K N 0.996 121.243 120.400 -0.255 0.000 2.686 28 K HA 0.067 4.387 4.320 -0.000 0.000 0.244 28 K C -0.305 175.918 176.600 -0.629 0.000 1.262 28 K CA -0.045 56.023 56.287 -0.366 0.000 1.199 28 K CB -0.304 32.061 32.500 -0.225 0.000 1.428 28 K HN -0.000 nan 8.250 nan 0.000 0.247 29 V N 3.443 123.029 119.914 -0.546 0.000 2.349 29 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 29 V C -1.554 174.348 176.094 -0.320 0.000 1.014 29 V CA -1.011 61.005 62.300 -0.474 0.000 0.826 29 V CB 0.117 31.802 31.823 -0.230 0.000 1.009 29 V HN 0.327 nan 8.190 nan 0.000 0.431 30 F N 2.911 122.903 119.950 0.070 0.000 2.532 30 F HA 0.592 5.119 4.527 -0.000 0.000 0.321 30 F C 0.468 176.344 175.800 0.127 0.000 1.089 30 F CA -2.195 55.851 58.000 0.078 0.000 0.926 30 F CB 0.483 39.526 39.000 0.072 0.000 1.168 30 F HN 0.433 nan 8.300 nan 0.000 0.459 31 D N 2.403 122.988 120.400 0.309 0.000 4.088 31 D HA -0.119 4.521 4.640 -0.000 0.000 0.187 31 D C 1.400 177.858 176.300 0.262 0.000 1.259 31 D CA 2.126 56.260 54.000 0.223 0.000 0.702 31 D CB -0.554 40.352 40.800 0.178 0.000 1.019 31 D HN 1.239 nan 8.370 nan 0.000 0.498 32 G N 0.924 109.778 108.800 0.089 0.000 2.147 32 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 32 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 32 G C -0.262 174.348 174.900 -0.484 0.000 1.005 32 G CA 0.423 45.421 45.100 -0.170 0.000 0.713 32 G HN 0.521 nan 8.290 nan 0.000 0.515 33 Y N -1.495 118.904 120.300 0.164 0.000 2.544 33 Y HA 0.696 5.246 4.550 -0.001 0.000 0.342 33 Y C 0.341 176.298 175.900 0.096 0.000 1.062 33 Y CA -1.170 57.063 58.100 0.222 0.000 1.023 33 Y CB 1.600 40.307 38.460 0.411 0.000 1.308 33 Y HN 0.132 nan 8.280 nan 0.000 0.457 34 R N 1.456 122.048 120.500 0.154 0.000 2.480 34 R HA 0.270 4.610 4.340 -0.000 0.000 0.306 34 R C -0.838 175.536 176.300 0.125 0.000 0.958 34 R CA -0.956 55.105 56.100 -0.065 0.000 0.861 34 R CB 2.080 32.253 30.300 -0.210 0.000 1.171 34 R HN 0.685 nan 8.270 nan 0.000 0.445 35 E N 3.139 123.345 120.200 0.010 0.000 2.376 35 E HA -0.064 4.286 4.350 -0.000 0.000 0.266 35 E C -0.859 175.982 176.600 0.403 0.000 1.009 35 E CA -0.236 56.316 56.400 0.254 0.000 0.902 35 E CB 0.646 30.454 29.700 0.181 0.000 0.972 35 E HN 0.404 nan 8.360 nan 0.000 0.439 36 W N 6.508 127.934 121.300 0.210 0.000 2.367 36 W HA 0.218 4.877 4.660 -0.000 0.000 0.329 36 W C -1.026 175.507 176.519 0.024 0.000 1.066 36 W CA -1.149 56.196 57.345 0.001 0.000 1.435 36 W CB 0.492 29.839 29.460 -0.189 0.000 1.296 36 W HN 0.249 nan 8.180 nan 0.000 0.401 37 V N 9.780 129.966 119.914 0.453 0.000 2.377 37 V HA -0.019 4.101 4.120 -0.000 0.000 0.254 37 V C -0.794 175.331 176.094 0.052 0.000 1.060 37 V CA -0.689 61.803 62.300 0.320 0.000 1.068 37 V CB 0.269 32.380 31.823 0.481 0.000 1.113 37 V HN 0.390 nan 8.190 nan 0.000 0.484 38 P HA -0.127 nan 4.420 nan 0.000 0.226 38 P C 0.822 177.866 177.300 -0.427 0.000 1.146 38 P CA 1.342 64.065 63.100 -0.629 0.000 0.773 38 P CB 0.144 31.130 31.700 -1.189 0.000 0.772 39 W N -0.012 121.332 121.300 0.073 0.000 3.139 39 W HA 0.172 4.832 4.660 -0.000 0.000 0.260 39 W C 1.597 178.132 176.519 0.025 0.000 1.312 39 W CA -0.201 57.188 57.345 0.073 0.000 1.606 39 W CB 0.095 29.603 29.460 0.080 0.000 1.118 39 W HN -0.202 nan 8.180 nan 0.000 0.675 40 R N 0.276 120.885 120.500 0.180 0.000 2.698 40 R HA 0.235 4.575 4.340 -0.000 0.000 0.422 40 R C -0.389 175.899 176.300 -0.020 0.000 1.073 40 R CA 0.035 56.173 56.100 0.063 0.000 1.054 40 R CB 0.813 31.084 30.300 -0.048 0.000 1.373 40 R HN -0.134 nan 8.270 nan 0.000 0.593 41 S N 0.104 115.814 115.700 0.016 0.000 2.333 41 S HA 0.170 4.640 4.470 -0.000 0.000 0.250 41 S C 0.225 174.648 174.600 -0.295 0.000 0.959 41 S CA -0.525 57.611 58.200 -0.107 0.000 1.037 41 S CB 0.686 63.797 63.200 -0.148 0.000 1.215 41 S HN 0.216 nan 8.310 nan 0.000 0.410 42 K N 3.128 123.299 120.400 -0.381 0.000 2.519 42 K HA 0.038 4.357 4.320 -0.000 0.000 0.196 42 K C 1.539 177.904 176.600 -0.391 0.000 1.041 42 K CA 0.673 56.598 56.287 -0.604 0.000 0.954 42 K CB 0.054 32.230 32.500 -0.539 0.000 0.774 42 K HN 0.490 nan 8.250 nan 0.000 0.480 43 L N -0.157 120.847 121.223 -0.364 0.000 2.189 43 L HA 0.096 4.436 4.340 -0.000 0.000 0.199 43 L C 2.076 178.417 176.870 -0.883 0.000 1.074 43 L CA 1.340 55.894 54.840 -0.477 0.000 0.783 43 L CB -1.001 40.865 42.059 -0.322 0.000 0.955 43 L HN 0.090 nan 8.230 nan 0.000 0.460 44 A N 0.015 121.994 122.820 -1.402 0.000 2.024 44 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 44 A C 2.355 179.329 177.584 -1.017 0.000 1.164 44 A CA 1.766 52.755 52.037 -1.746 0.000 0.643 44 A CB -0.603 17.158 19.000 -2.065 0.000 0.806 44 A HN 0.541 nan 8.150 nan 0.000 0.451 45 A N -0.674 121.644 122.820 -0.836 0.000 1.872 45 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 45 A C 2.229 179.492 177.584 -0.535 0.000 1.187 45 A CA 1.591 53.189 52.037 -0.733 0.000 0.614 45 A CB -0.529 18.192 19.000 -0.464 0.000 0.826 45 A HN 0.598 nan 8.150 nan 0.000 0.442 46 M N -0.241 119.018 119.600 -0.567 0.000 2.108 46 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 46 M C 1.959 177.907 176.300 -0.588 0.000 1.066 46 M CA 1.907 56.766 55.300 -0.735 0.000 1.107 46 M CB -0.395 31.592 32.600 -1.023 0.000 1.356 46 M HN 0.434 nan 8.290 nan 0.000 0.406 47 I N 0.656 120.905 120.570 -0.535 0.000 2.127 47 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 47 I C 2.343 178.286 176.117 -0.289 0.000 1.075 47 I CA 1.480 62.550 61.300 -0.384 0.000 1.334 47 I CB -0.525 37.229 38.000 -0.411 0.000 1.040 47 I HN 0.392 nan 8.210 nan 0.000 0.405 48 L N 0.188 121.204 121.223 -0.345 0.000 2.083 48 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 48 L C 2.410 179.211 176.870 -0.115 0.000 1.083 48 L CA 1.087 55.787 54.840 -0.234 0.000 0.752 48 L CB -0.710 41.143 42.059 -0.344 0.000 0.899 48 L HN 0.196 nan 8.230 nan 0.000 0.433 49 K N 0.069 120.398 120.400 -0.119 0.000 2.442 49 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 49 K C 1.281 177.904 176.600 0.039 0.000 1.044 49 K CA 0.959 57.252 56.287 0.009 0.000 0.948 49 K CB 0.051 32.591 32.500 0.066 0.000 0.762 49 K HN 0.554 nan 8.250 nan 0.000 0.472 50 G N 0.021 108.810 108.800 -0.018 0.000 1.929 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 50 G C -0.343 174.565 174.900 0.014 0.000 2.200 50 G CA -0.162 44.952 45.100 0.023 0.000 1.552 50 G HN 0.393 nan 8.290 nan 0.000 0.498 51 H N 3.689 122.756 119.070 -0.006 0.000 3.209 51 H HA 0.249 4.805 4.556 0.000 0.000 0.297 51 H C 0.840 176.055 175.328 -0.189 0.000 0.936 51 H CA 1.409 57.445 56.048 -0.019 0.000 1.392 51 H CB 0.234 30.117 29.762 0.202 0.000 1.349 51 H HN 0.596 nan 8.280 nan 0.000 0.568 52 R N 3.484 123.842 120.500 -0.236 0.000 3.006 52 R HA 0.557 4.897 4.340 -0.000 0.000 0.235 52 R C -0.724 175.450 176.300 -0.210 0.000 1.362 52 R CA -1.094 54.899 56.100 -0.178 0.000 1.067 52 R CB 1.294 31.499 30.300 -0.159 0.000 1.396 52 R HN 0.328 nan 8.270 nan 0.000 0.504 53 L N 2.188 123.319 121.223 -0.154 0.000 2.377 53 L HA 0.384 4.724 4.340 -0.000 0.000 0.270 53 L C -0.841 175.983 176.870 -0.077 0.000 0.991 53 L CA -0.684 54.077 54.840 -0.131 0.000 0.851 53 L CB 1.460 43.454 42.059 -0.109 0.000 1.218 53 L HN 0.540 nan 8.230 nan 0.000 0.420 54 K N 4.944 125.307 120.400 -0.061 0.000 2.295 54 K HA 0.675 4.995 4.320 -0.000 0.000 0.270 54 K C -0.528 176.061 176.600 -0.018 0.000 1.011 54 K CA -0.422 55.842 56.287 -0.038 0.000 0.953 54 K CB 1.542 34.023 32.500 -0.032 0.000 0.956 54 K HN 0.560 nan 8.250 nan 0.000 0.477 55 L N -1.974 119.239 121.223 -0.017 0.000 3.189 55 L HA 0.340 4.680 4.340 -0.000 0.000 0.244 55 L C -0.782 176.081 176.870 -0.012 0.000 0.980 55 L CA -1.217 53.619 54.840 -0.008 0.000 1.035 55 L CB 0.735 42.794 42.059 0.000 0.000 1.625 55 L HN 0.623 nan 8.230 nan 0.000 0.447 56 R N 0.795 121.291 120.500 -0.006 0.000 2.531 56 R HA 0.689 5.029 4.340 -0.000 0.000 0.273 56 R C 0.951 177.245 176.300 -0.010 0.000 1.070 56 R CA -0.075 56.020 56.100 -0.007 0.000 1.112 56 R CB 1.057 31.355 30.300 -0.003 0.000 1.049 56 R HN 0.854 nan 8.270 nan 0.000 0.508 57 G N 0.921 109.712 108.800 -0.015 0.000 2.462 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 57 G C 0.103 174.993 174.900 -0.017 0.000 1.121 57 G CA 0.535 45.622 45.100 -0.022 0.000 0.758 57 G HN 0.808 nan 8.290 nan 0.000 0.559 58 D N 1.168 121.563 120.400 -0.008 0.000 2.767 58 D HA 0.168 4.808 4.640 -0.000 0.000 0.231 58 D C -0.032 176.272 176.300 0.007 0.000 1.105 58 D CA 0.395 54.394 54.000 -0.002 0.000 1.024 58 D CB 0.458 41.259 40.800 0.002 0.000 1.123 58 D HN 0.299 nan 8.370 nan 0.000 0.470 59 E N 0.339 120.543 120.200 0.006 0.000 2.244 59 E HA 0.378 4.728 4.350 -0.000 0.000 0.266 59 E C -0.730 175.890 176.600 0.034 0.000 0.914 59 E CA -0.890 55.525 56.400 0.024 0.000 0.794 59 E CB 1.278 30.992 29.700 0.024 0.000 1.210 59 E HN -0.136 nan 8.360 nan 0.000 0.414 60 R N 1.630 122.172 120.500 0.071 0.000 2.247 60 R HA 0.379 4.719 4.340 -0.000 0.000 0.329 60 R C -1.331 175.059 176.300 0.150 0.000 1.014 60 R CA -0.431 55.737 56.100 0.114 0.000 0.907 60 R CB 0.829 31.224 30.300 0.158 0.000 1.146 60 R HN 0.196 nan 8.270 nan 0.000 0.499 61 V N 4.352 124.348 119.914 0.136 0.000 2.472 61 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 61 V C -0.535 175.713 176.094 0.256 0.000 1.037 61 V CA -1.004 61.399 62.300 0.171 0.000 0.908 61 V CB 1.647 33.547 31.823 0.127 0.000 0.985 61 V HN 0.456 nan 8.190 nan 0.000 0.454 62 L N 5.446 126.820 121.223 0.252 0.000 2.316 62 L HA 0.531 4.871 4.340 -0.000 0.000 0.280 62 L C -1.195 175.827 176.870 0.255 0.000 1.006 62 L CA -0.330 54.658 54.840 0.247 0.000 0.836 62 L CB 0.999 43.173 42.059 0.192 0.000 1.221 62 L HN 0.645 nan 8.230 nan 0.000 0.418 63 Y N 5.716 126.092 120.300 0.126 0.000 2.342 63 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 63 Y C -0.951 174.983 175.900 0.057 0.000 0.965 63 Y CA -0.850 57.332 58.100 0.136 0.000 1.159 63 Y CB 1.108 39.656 38.460 0.146 0.000 1.157 63 Y HN 0.538 nan 8.280 nan 0.000 0.486 64 L N 6.700 127.977 121.223 0.089 0.000 2.314 64 L HA 0.488 4.827 4.340 -0.000 0.000 0.275 64 L C 0.565 177.465 176.870 0.050 0.000 1.068 64 L CA -0.141 54.734 54.840 0.058 0.000 0.894 64 L CB 0.592 42.636 42.059 -0.026 0.000 1.275 64 L HN 1.036 nan 8.230 nan 0.000 0.432 65 G N 1.374 110.317 108.800 0.238 0.000 2.192 65 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.152 65 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.152 65 G C 0.835 175.992 174.900 0.429 0.000 1.057 65 G CA -0.044 45.193 45.100 0.227 0.000 0.748 65 G HN 0.654 nan 8.290 nan 0.000 0.488 66 A N -0.232 122.747 122.820 0.264 0.000 1.954 66 A HA 0.299 4.619 4.320 -0.000 0.000 0.222 66 A C 2.589 180.142 177.584 -0.051 0.000 1.199 66 A CA 3.171 55.090 52.037 -0.198 0.000 0.657 66 A CB -0.579 18.297 19.000 -0.207 0.000 0.823 66 A HN 2.839 nan 8.150 nan 0.000 0.463 67 A N -2.710 120.153 122.820 0.072 0.000 5.691 67 A HA -0.206 4.114 4.320 -0.000 0.000 0.271 67 A C 1.911 179.518 177.584 0.038 0.000 2.133 67 A CA 2.522 54.610 52.037 0.086 0.000 0.713 67 A CB -2.040 17.020 19.000 0.101 0.000 1.115 67 A HN 2.055 nan 8.150 nan 0.000 0.356 68 S N -0.312 115.418 115.700 0.050 0.000 2.423 68 S HA 0.376 4.846 4.470 -0.000 0.000 0.231 68 S C 2.188 176.854 174.600 0.109 0.000 1.014 68 S CA 1.617 59.854 58.200 0.062 0.000 0.965 68 S CB -0.157 63.080 63.200 0.062 0.000 0.785 68 S HN 2.811 nan 8.310 nan 0.000 0.495 69 G N 0.513 109.332 108.800 0.030 0.000 2.226 69 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.176 69 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.176 69 G C 0.467 175.376 174.900 0.015 0.000 1.042 69 G CA 0.719 45.763 45.100 -0.094 0.000 0.732 69 G HN 0.917 nan 8.290 nan 0.000 0.494 70 T N -3.918 110.694 114.554 0.096 0.000 2.904 70 T HA 0.025 4.375 4.350 -0.000 0.000 0.243 70 T C 2.258 177.065 174.700 0.178 0.000 1.024 70 T CA 2.287 64.465 62.100 0.130 0.000 1.158 70 T CB -0.354 68.334 68.868 -0.301 0.000 0.867 70 T HN 0.209 nan 8.240 nan 0.000 0.429 71 T N 2.026 116.680 114.554 0.166 0.000 2.833 71 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 71 T C 2.042 176.884 174.700 0.236 0.000 1.054 71 T CA 1.209 63.504 62.100 0.325 0.000 1.135 71 T CB -0.607 68.513 68.868 0.420 0.000 0.869 71 T HN 0.211 nan 8.240 nan 0.000 0.466 72 V N 2.259 122.166 119.914 -0.012 0.000 2.237 72 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 72 V C 2.821 178.805 176.094 -0.183 0.000 1.046 72 V CA 2.099 64.259 62.300 -0.233 0.000 1.007 72 V CB -1.124 30.375 31.823 -0.540 0.000 0.638 72 V HN 0.694 nan 8.190 nan 0.000 0.445 73 S N -0.221 115.355 115.700 -0.206 0.000 2.413 73 S HA -0.372 4.098 4.470 -0.000 0.000 0.237 73 S C 1.756 176.140 174.600 -0.361 0.000 1.044 73 S CA 2.499 60.518 58.200 -0.301 0.000 1.024 73 S CB -0.718 62.315 63.200 -0.278 0.000 0.829 73 S HN 0.772 nan 8.310 nan 0.000 0.475 74 H N 0.280 119.128 119.070 -0.370 0.000 2.355 74 H HA 0.294 4.850 4.556 -0.000 0.000 0.303 74 H C 1.998 177.023 175.328 -0.505 0.000 1.061 74 H CA 1.038 56.695 56.048 -0.652 0.000 1.368 74 H CB -0.547 28.337 29.762 -1.463 0.000 1.412 74 H HN 0.240 nan 8.280 nan 0.000 0.523 75 L N 0.865 121.974 121.223 -0.190 0.000 2.129 75 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 75 L C 2.236 179.015 176.870 -0.152 0.000 1.087 75 L CA 1.734 56.502 54.840 -0.120 0.000 0.757 75 L CB -1.028 41.025 42.059 -0.009 0.000 0.896 75 L HN 0.309 nan 8.230 nan 0.000 0.434 76 A N -1.431 121.269 122.820 -0.199 0.000 2.019 76 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 76 A C 1.934 179.396 177.584 -0.204 0.000 1.164 76 A CA 1.736 53.645 52.037 -0.213 0.000 0.644 76 A CB -0.497 18.333 19.000 -0.284 0.000 0.805 76 A HN 0.482 nan 8.150 nan 0.000 0.449 77 D N -0.293 119.963 120.400 -0.241 0.000 2.213 77 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 77 D C 1.866 178.071 176.300 -0.160 0.000 0.961 77 D CA 0.671 54.550 54.000 -0.202 0.000 0.853 77 D CB -0.137 40.501 40.800 -0.270 0.000 0.967 77 D HN 0.521 nan 8.370 nan 0.000 0.496 78 I N 0.376 120.846 120.570 -0.167 0.000 2.193 78 I HA -0.136 4.033 4.170 -0.000 0.000 0.240 78 I C 0.966 177.032 176.117 -0.084 0.000 1.084 78 I CA 0.713 61.942 61.300 -0.118 0.000 1.365 78 I CB 0.089 38.031 38.000 -0.097 0.000 1.064 78 I HN -0.234 nan 8.210 nan 0.000 0.410 79 V N 3.475 123.340 119.914 -0.082 0.000 2.096 79 V HA -0.003 4.117 4.120 -0.000 0.000 0.259 79 V C 0.835 176.885 176.094 -0.072 0.000 1.420 79 V CA 0.009 62.273 62.300 -0.061 0.000 1.336 79 V CB -0.465 31.329 31.823 -0.047 0.000 1.394 79 V HN 0.424 nan 8.190 nan 0.000 0.494 80 D N 1.175 121.536 120.400 -0.065 0.000 2.317 80 D HA -0.099 4.541 4.640 -0.000 0.000 0.211 80 D C 0.748 177.021 176.300 -0.045 0.000 0.966 80 D CA 0.488 54.454 54.000 -0.057 0.000 0.876 80 D CB 0.528 41.301 40.800 -0.045 0.000 0.927 80 D HN 0.524 nan 8.370 nan 0.000 0.519 81 E N 0.605 120.781 120.200 -0.040 0.000 2.736 81 E HA 0.364 4.714 4.350 -0.000 0.000 0.208 81 E C 0.503 177.085 176.600 -0.031 0.000 0.996 81 E CA -0.263 56.118 56.400 -0.031 0.000 1.104 81 E CB 1.318 31.005 29.700 -0.022 0.000 1.111 81 E HN 0.296 nan 8.360 nan 0.000 0.455 82 G N 0.472 109.245 108.800 -0.044 0.000 3.135 82 G HA2 0.656 4.616 3.960 -0.000 0.000 0.278 82 G HA3 0.656 4.616 3.960 -0.000 0.000 0.278 82 G C -1.289 173.564 174.900 -0.080 0.000 1.302 82 G CA -0.418 44.657 45.100 -0.043 0.000 0.880 82 G HN 0.045 nan 8.290 nan 0.000 0.574 83 I N -0.396 120.115 120.570 -0.099 0.000 2.722 83 I HA 0.553 4.723 4.170 -0.000 0.000 0.295 83 I C -1.122 174.853 176.117 -0.236 0.000 1.161 83 I CA -1.089 60.088 61.300 -0.205 0.000 1.032 83 I CB 2.152 39.982 38.000 -0.283 0.000 1.244 83 I HN 0.358 nan 8.210 nan 0.000 0.421 84 I N 7.431 127.834 120.570 -0.278 0.000 2.355 84 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 84 I C -1.227 174.744 176.117 -0.243 0.000 0.999 84 I CA -0.633 60.558 61.300 -0.182 0.000 1.163 84 I CB 0.973 38.900 38.000 -0.121 0.000 1.316 84 I HN 0.431 nan 8.210 nan 0.000 0.454 85 Y N 5.489 125.777 120.300 -0.020 0.000 2.751 85 Y HA 0.475 5.025 4.550 -0.000 0.000 0.333 85 Y C 0.805 176.685 175.900 -0.033 0.000 1.122 85 Y CA -0.630 57.439 58.100 -0.052 0.000 1.367 85 Y CB 0.662 39.067 38.460 -0.092 0.000 1.242 85 Y HN 0.600 nan 8.280 nan 0.000 0.505 86 A N 2.892 125.740 122.820 0.048 0.000 2.354 86 A HA 0.568 4.888 4.320 -0.000 0.000 0.281 86 A C -0.161 177.452 177.584 0.047 0.000 1.174 86 A CA -0.577 51.473 52.037 0.023 0.000 0.828 86 A CB -0.101 18.810 19.000 -0.147 0.000 1.099 86 A HN 0.582 nan 8.150 nan 0.000 0.516 87 V N 0.808 120.763 119.914 0.068 0.000 2.459 87 V HA 0.898 5.018 4.120 -0.000 0.000 0.295 87 V C -0.703 175.446 176.094 0.091 0.000 1.029 87 V CA -0.564 61.753 62.300 0.028 0.000 0.874 87 V CB 1.334 33.089 31.823 -0.113 0.000 0.985 87 V HN 0.944 nan 8.190 nan 0.000 0.438 88 E N 4.473 124.754 120.200 0.136 0.000 2.311 88 E HA 0.398 4.748 4.350 -0.000 0.000 0.281 88 E C -0.744 175.937 176.600 0.135 0.000 0.905 88 E CA -0.617 55.889 56.400 0.177 0.000 0.778 88 E CB 1.519 31.430 29.700 0.350 0.000 1.240 88 E HN 0.798 nan 8.360 nan 0.000 0.410 89 Y N 2.271 122.568 120.300 -0.006 0.000 2.458 89 Y HA 0.463 5.013 4.550 -0.000 0.000 0.256 89 Y C 0.071 175.925 175.900 -0.077 0.000 1.159 89 Y CA -0.742 57.304 58.100 -0.089 0.000 1.261 89 Y CB -0.296 38.147 38.460 -0.029 0.000 1.119 89 Y HN 0.247 nan 8.280 nan 0.000 0.524 90 S N 0.969 116.875 115.700 0.344 0.000 2.438 90 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 90 S C 1.242 175.914 174.600 0.120 0.000 1.141 90 S CA 0.091 58.370 58.200 0.130 0.000 1.080 90 S CB 0.957 64.268 63.200 0.185 0.000 0.978 90 S HN 0.539 nan 8.310 nan 0.000 0.479 91 A N 5.551 128.393 122.820 0.036 0.000 1.902 91 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 91 A C 2.028 179.694 177.584 0.137 0.000 1.181 91 A CA 2.028 54.113 52.037 0.079 0.000 0.623 91 A CB -0.737 18.270 19.000 0.011 0.000 0.818 91 A HN 0.837 nan 8.150 nan 0.000 0.443 92 K N 0.560 121.013 120.400 0.089 0.000 2.015 92 K HA -0.174 4.146 4.320 -0.000 0.000 0.220 92 K C -0.517 176.142 176.600 0.097 0.000 1.055 92 K CA 2.484 58.819 56.287 0.079 0.000 0.951 92 K CB -1.242 31.294 32.500 0.060 0.000 0.725 92 K HN 0.444 nan 8.250 nan 0.000 0.449 93 P HA -0.138 nan 4.420 nan 0.000 0.217 93 P C 1.468 178.830 177.300 0.104 0.000 1.151 93 P CA 1.178 64.341 63.100 0.104 0.000 0.828 93 P CB -0.149 31.624 31.700 0.121 0.000 0.788 94 F N 1.794 121.755 119.950 0.020 0.000 2.161 94 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 94 F C 2.510 178.307 175.800 -0.004 0.000 1.089 94 F CA 1.680 59.680 58.000 -0.001 0.000 1.282 94 F CB -0.513 38.479 39.000 -0.014 0.000 1.010 94 F HN -0.060 nan 8.300 nan 0.000 0.485 95 E N 0.080 120.361 120.200 0.136 0.000 2.118 95 E HA -0.326 4.024 4.350 -0.000 0.000 0.195 95 E C 2.097 178.686 176.600 -0.018 0.000 0.992 95 E CA 1.498 57.936 56.400 0.063 0.000 0.804 95 E CB -0.114 29.624 29.700 0.064 0.000 0.741 95 E HN 0.183 nan 8.360 nan 0.000 0.458 96 K N 0.338 120.725 120.400 -0.020 0.000 2.228 96 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 96 K C 1.943 178.540 176.600 -0.004 0.000 1.051 96 K CA 0.478 56.754 56.287 -0.017 0.000 0.960 96 K CB -0.294 32.196 32.500 -0.018 0.000 0.743 96 K HN 0.166 nan 8.250 nan 0.000 0.458 97 L N 0.587 121.718 121.223 -0.154 0.000 2.017 97 L HA -0.039 4.300 4.340 -0.000 0.000 0.208 97 L C 1.844 178.514 176.870 -0.333 0.000 1.073 97 L CA 1.554 56.213 54.840 -0.301 0.000 0.745 97 L CB -0.406 41.268 42.059 -0.641 0.000 0.894 97 L HN 0.210 nan 8.230 nan 0.000 0.432 98 L N -0.581 120.414 121.223 -0.380 0.000 2.197 98 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 98 L C 2.449 179.231 176.870 -0.148 0.000 1.095 98 L CA 1.487 56.175 54.840 -0.253 0.000 0.764 98 L CB -0.637 41.332 42.059 -0.150 0.000 0.897 98 L HN 0.437 nan 8.230 nan 0.000 0.436 99 E N -0.399 119.750 120.200 -0.085 0.000 2.150 99 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 99 E C 2.001 178.562 176.600 -0.064 0.000 0.985 99 E CA 0.845 57.226 56.400 -0.031 0.000 0.814 99 E CB 0.008 29.731 29.700 0.039 0.000 0.752 99 E HN 0.295 nan 8.360 nan 0.000 0.466 100 L N 0.720 121.853 121.223 -0.149 0.000 2.034 100 L HA -0.110 4.230 4.340 -0.000 0.000 0.203 100 L C 2.425 179.118 176.870 -0.296 0.000 1.074 100 L CA 1.345 55.987 54.840 -0.328 0.000 0.748 100 L CB -0.645 41.047 42.059 -0.612 0.000 0.905 100 L HN 0.079 nan 8.230 nan 0.000 0.439 101 V N -2.091 117.655 119.914 -0.279 0.000 2.660 101 V HA -0.253 3.867 4.120 -0.000 0.000 0.257 101 V C 2.565 178.552 176.094 -0.178 0.000 1.088 101 V CA 1.946 64.104 62.300 -0.237 0.000 1.106 101 V CB -1.109 30.585 31.823 -0.215 0.000 0.686 101 V HN 0.503 nan 8.190 nan 0.000 0.481 102 R N -0.001 120.410 120.500 -0.149 0.000 2.062 102 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 102 R C 2.584 178.827 176.300 -0.095 0.000 1.125 102 R CA 1.468 57.509 56.100 -0.099 0.000 0.966 102 R CB -0.309 29.949 30.300 -0.070 0.000 0.861 102 R HN 0.752 nan 8.270 nan 0.000 0.433 103 E N 0.694 120.824 120.200 -0.117 0.000 2.051 103 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 103 E C 0.105 176.600 176.600 -0.174 0.000 0.991 103 E CA 0.904 57.246 56.400 -0.096 0.000 0.799 103 E CB 0.253 29.889 29.700 -0.107 0.000 0.748 103 E HN 0.145 nan 8.360 nan 0.000 0.449 104 R N 0.315 120.593 120.500 -0.370 0.000 2.532 104 R HA 0.191 4.531 4.340 -0.000 0.000 0.272 104 R C 0.632 176.782 176.300 -0.250 0.000 1.032 104 R CA 0.246 56.048 56.100 -0.497 0.000 1.089 104 R CB 0.431 30.328 30.300 -0.671 0.000 1.098 104 R HN 0.340 nan 8.270 nan 0.000 0.526 105 N N 0.178 118.771 118.700 -0.177 0.000 2.338 105 N HA 0.005 4.744 4.740 -0.000 0.000 0.251 105 N C -0.298 175.135 175.510 -0.127 0.000 1.199 105 N CA -0.372 52.610 53.050 -0.113 0.000 0.879 105 N CB 0.293 38.752 38.487 -0.046 0.000 1.159 105 N HN 0.533 nan 8.380 nan 0.000 0.514 106 N N 0.665 119.261 118.700 -0.174 0.000 2.184 106 N HA 0.170 4.910 4.740 -0.000 0.000 0.234 106 N C -0.656 174.727 175.510 -0.212 0.000 1.282 106 N CA -0.242 52.704 53.050 -0.173 0.000 0.877 106 N CB 0.615 39.012 38.487 -0.151 0.000 1.184 106 N HN 0.205 nan 8.380 nan 0.000 0.510 107 I N 1.778 122.215 120.570 -0.223 0.000 2.406 107 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 107 I C -0.617 175.377 176.117 -0.205 0.000 0.999 107 I CA -0.885 60.276 61.300 -0.231 0.000 1.124 107 I CB 1.945 39.792 38.000 -0.254 0.000 1.289 107 I HN -0.166 nan 8.210 nan 0.000 0.441 108 I N 8.049 128.493 120.570 -0.209 0.000 2.330 108 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 108 I C -2.264 173.828 176.117 -0.041 0.000 1.001 108 I CA -2.652 58.570 61.300 -0.130 0.000 1.193 108 I CB 1.191 39.086 38.000 -0.175 0.000 1.345 108 I HN 0.245 nan 8.210 nan 0.000 0.461 109 P HA 0.312 nan 4.420 nan 0.000 0.282 109 P C -0.994 176.369 177.300 0.105 0.000 1.262 109 P CA -0.274 62.870 63.100 0.074 0.000 0.773 109 P CB 1.171 32.924 31.700 0.089 0.000 0.879 110 L N 5.390 126.662 121.223 0.081 0.000 2.366 110 L HA 0.266 4.606 4.340 -0.000 0.000 0.266 110 L C 1.050 177.748 176.870 -0.287 0.000 1.010 110 L CA -0.895 53.892 54.840 -0.088 0.000 0.879 110 L CB 1.547 43.585 42.059 -0.035 0.000 1.228 110 L HN 0.228 nan 8.230 nan 0.000 0.439 111 L N 0.059 120.812 121.223 -0.783 0.000 2.922 111 L HA 0.377 4.716 4.340 -0.000 0.000 0.244 111 L C -0.568 175.804 176.870 -0.831 0.000 1.324 111 L CA 0.502 54.739 54.840 -1.005 0.000 1.172 111 L CB -1.965 39.351 42.059 -1.239 0.000 1.545 111 L HN 0.212 nan 8.230 nan 0.000 0.438 112 F N -0.434 119.467 119.950 -0.083 0.000 2.575 112 F HA 0.466 4.992 4.527 -0.000 0.000 0.330 112 F C 0.692 176.544 175.800 0.087 0.000 1.056 112 F CA -1.530 56.486 58.000 0.027 0.000 0.964 112 F CB 0.686 39.752 39.000 0.111 0.000 1.258 112 F HN -0.077 nan 8.300 nan 0.000 0.484 113 D N 0.788 121.407 120.400 0.365 0.000 2.358 113 D HA 0.315 4.955 4.640 -0.000 0.000 0.258 113 D C 0.789 177.174 176.300 0.143 0.000 1.223 113 D CA 0.210 54.364 54.000 0.258 0.000 0.886 113 D CB 1.425 42.386 40.800 0.267 0.000 1.120 113 D HN 0.613 nan 8.370 nan 0.000 0.482 114 A N 3.274 126.103 122.820 0.015 0.000 2.015 114 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 114 A C 2.147 179.695 177.584 -0.060 0.000 1.163 114 A CA 1.389 53.466 52.037 0.066 0.000 0.646 114 A CB -0.525 18.456 19.000 -0.033 0.000 0.806 114 A HN 0.574 nan 8.150 nan 0.000 0.448 115 S N 0.092 115.725 115.700 -0.111 0.000 2.440 115 S HA -0.161 4.309 4.470 -0.000 0.000 0.240 115 S C 0.824 175.210 174.600 -0.357 0.000 1.014 115 S CA 1.505 59.618 58.200 -0.146 0.000 0.980 115 S CB -0.375 62.795 63.200 -0.050 0.000 0.775 115 S HN 0.703 nan 8.310 nan 0.000 0.499 116 K N 0.237 120.275 120.400 -0.603 0.000 2.701 116 K HA 0.331 4.651 4.320 -0.000 0.000 0.212 116 K C -2.659 172.961 176.600 -1.633 0.000 1.035 116 K CA -1.695 53.689 56.287 -1.505 0.000 1.048 116 K CB 1.763 33.515 32.500 -1.246 0.000 1.234 116 K HN -0.009 nan 8.250 nan 0.000 0.540 117 P HA -0.187 nan 4.420 nan 0.000 0.216 117 P C 0.872 177.232 177.300 -1.567 0.000 1.150 117 P CA 1.198 63.335 63.100 -1.606 0.000 0.837 117 P CB -0.158 30.929 31.700 -1.022 0.000 0.786 118 W N 1.195 121.790 121.300 -1.175 0.000 2.341 118 W HA -0.053 4.607 4.660 -0.000 0.000 0.283 118 W C 1.930 178.244 176.519 -0.340 0.000 1.215 118 W CA 0.994 57.981 57.345 -0.596 0.000 1.211 118 W CB -1.654 27.681 29.460 -0.208 0.000 1.131 118 W HN -0.130 nan 8.180 nan 0.000 0.552 119 K N 0.794 120.825 120.400 -0.615 0.000 2.147 119 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 119 K C 1.483 177.863 176.600 -0.368 0.000 1.049 119 K CA 1.751 57.813 56.287 -0.374 0.000 0.936 119 K CB -0.660 31.576 32.500 -0.439 0.000 0.722 119 K HN 0.602 nan 8.250 nan 0.000 0.446 120 Y N -2.145 117.990 120.300 -0.275 0.000 2.612 120 Y HA 0.373 4.923 4.550 -0.000 0.000 0.250 120 Y C 1.266 177.139 175.900 -0.044 0.000 1.175 120 Y CA -0.130 57.814 58.100 -0.260 0.000 1.205 120 Y CB -0.764 37.528 38.460 -0.279 0.000 1.201 120 Y HN -0.002 nan 8.280 nan 0.000 0.532 121 S N 0.250 115.997 115.700 0.078 0.000 2.462 121 S HA -0.113 4.357 4.470 -0.000 0.000 0.243 121 S C 1.730 176.537 174.600 0.346 0.000 1.003 121 S CA 1.261 59.756 58.200 0.492 0.000 0.970 121 S CB -0.913 62.657 63.200 0.616 0.000 0.762 121 S HN 0.652 nan 8.310 nan 0.000 0.510 122 G N -0.147 108.758 108.800 0.175 0.000 3.371 122 G HA2 0.512 4.472 3.960 -0.000 0.000 0.248 122 G HA3 0.512 4.472 3.960 -0.000 0.000 0.248 122 G C 0.866 175.809 174.900 0.071 0.000 1.161 122 G CA -0.010 45.162 45.100 0.120 0.000 0.796 122 G HN 0.594 nan 8.290 nan 0.000 0.539 123 I N -0.757 119.831 120.570 0.031 0.000 4.228 123 I HA 0.121 4.291 4.170 -0.000 0.000 0.298 123 I C 0.222 176.196 176.117 -0.239 0.000 1.206 123 I CA 0.158 61.449 61.300 -0.016 0.000 1.322 123 I CB 0.732 38.762 38.000 0.050 0.000 1.411 123 I HN -0.221 nan 8.210 nan 0.000 0.454 124 V N 4.017 123.642 119.914 -0.483 0.000 2.555 124 V HA 0.055 4.175 4.120 -0.000 0.000 0.286 124 V C 0.395 176.122 176.094 -0.613 0.000 1.044 124 V CA -0.294 61.382 62.300 -1.039 0.000 1.026 124 V CB 0.660 31.572 31.823 -1.518 0.000 0.981 124 V HN 0.368 nan 8.190 nan 0.000 0.480 125 E N 5.263 125.172 120.200 -0.485 0.000 2.561 125 E HA 0.389 4.739 4.350 -0.000 0.000 0.254 125 E C -0.608 176.019 176.600 0.046 0.000 1.213 125 E CA -1.086 55.271 56.400 -0.071 0.000 0.995 125 E CB 0.689 30.425 29.700 0.060 0.000 1.233 125 E HN 0.291 nan 8.360 nan 0.000 0.556 126 K N 1.413 121.894 120.400 0.136 0.000 2.378 126 K HA 0.125 4.445 4.320 -0.000 0.000 0.288 126 K C -0.128 176.571 176.600 0.164 0.000 1.057 126 K CA -0.076 56.320 56.287 0.181 0.000 0.971 126 K CB 0.717 33.300 32.500 0.139 0.000 0.975 126 K HN 0.474 nan 8.250 nan 0.000 0.475 127 V N -0.446 119.586 119.914 0.198 0.000 2.716 127 V HA 0.280 4.400 4.120 -0.000 0.000 0.304 127 V C 0.682 176.875 176.094 0.165 0.000 1.053 127 V CA -0.578 61.834 62.300 0.187 0.000 0.984 127 V CB 1.462 33.410 31.823 0.208 0.000 1.021 127 V HN 0.545 nan 8.190 nan 0.000 0.467 128 D N 1.628 122.112 120.400 0.141 0.000 2.333 128 D HA 0.221 4.861 4.640 -0.000 0.000 0.208 128 D C 0.218 176.594 176.300 0.126 0.000 0.984 128 D CA 1.147 55.215 54.000 0.114 0.000 0.873 128 D CB 0.978 41.830 40.800 0.086 0.000 0.935 128 D HN 0.633 nan 8.370 nan 0.000 0.521 129 L N -0.512 120.800 121.223 0.150 0.000 2.643 129 L HA 0.350 4.690 4.340 -0.000 0.000 0.257 129 L C -2.044 174.932 176.870 0.176 0.000 0.922 129 L CA -0.638 54.298 54.840 0.160 0.000 0.909 129 L CB 1.927 44.075 42.059 0.148 0.000 1.424 129 L HN -0.288 nan 8.230 nan 0.000 0.422 130 I N 4.472 125.142 120.570 0.166 0.000 2.354 130 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 130 I C -1.297 174.883 176.117 0.104 0.000 1.007 130 I CA -0.617 60.771 61.300 0.147 0.000 1.167 130 I CB 1.246 39.329 38.000 0.137 0.000 1.320 130 I HN 0.547 nan 8.210 nan 0.000 0.458 131 Y N 6.739 127.000 120.300 -0.064 0.000 2.341 131 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 131 Y C -0.312 175.387 175.900 -0.335 0.000 0.997 131 Y CA -0.282 57.692 58.100 -0.210 0.000 1.149 131 Y CB 0.941 39.222 38.460 -0.299 0.000 1.171 131 Y HN 0.537 nan 8.280 nan 0.000 0.494 132 Q N 4.737 124.055 119.800 -0.802 0.000 2.340 132 Q HA 0.256 4.595 4.340 -0.000 0.000 0.268 132 Q C -1.638 173.897 176.000 -0.775 0.000 1.031 132 Q CA -0.532 54.877 55.803 -0.656 0.000 0.804 132 Q CB 1.416 29.962 28.738 -0.320 0.000 1.286 132 Q HN 0.770 nan 8.270 nan 0.000 0.448 133 D N 4.792 124.847 120.400 -0.576 0.000 2.945 133 D HA 0.293 4.933 4.640 -0.000 0.000 0.369 133 D C -1.016 175.208 176.300 -0.127 0.000 1.294 133 D CA -0.058 53.736 54.000 -0.344 0.000 0.778 133 D CB 0.156 40.772 40.800 -0.306 0.000 1.188 133 D HN 0.537 nan 8.370 nan 0.000 0.479 134 I N 1.103 121.600 120.570 -0.120 0.000 2.359 134 I HA 0.460 4.630 4.170 -0.000 0.000 0.294 134 I C 0.317 176.420 176.117 -0.023 0.000 0.987 134 I CA -0.813 60.451 61.300 -0.061 0.000 1.225 134 I CB 1.951 39.898 38.000 -0.089 0.000 1.366 134 I HN 0.115 nan 8.210 nan 0.000 0.466 135 A N 7.301 130.131 122.820 0.018 0.000 2.690 135 A HA 0.610 4.930 4.320 -0.000 0.000 0.342 135 A C -0.408 177.194 177.584 0.030 0.000 1.410 135 A CA -0.312 51.745 52.037 0.034 0.000 0.958 135 A CB 0.206 19.255 19.000 0.081 0.000 1.153 135 A HN 0.773 nan 8.150 nan 0.000 0.497 136 Q N 0.716 120.524 119.800 0.015 0.000 2.482 136 Q HA 0.278 4.617 4.340 -0.000 0.000 0.286 136 Q C 0.065 176.077 176.000 0.019 0.000 1.007 136 Q CA -1.022 54.796 55.803 0.024 0.000 0.801 136 Q CB 1.886 30.639 28.738 0.024 0.000 1.455 136 Q HN 0.506 nan 8.270 nan 0.000 0.398 137 K N 1.077 121.493 120.400 0.026 0.000 2.034 137 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 137 K C 1.062 177.676 176.600 0.024 0.000 1.051 137 K CA 1.765 58.067 56.287 0.025 0.000 0.931 137 K CB -0.294 32.222 32.500 0.028 0.000 0.715 137 K HN 0.696 nan 8.250 nan 0.000 0.446 138 N N 2.031 120.746 118.700 0.025 0.000 2.416 138 N HA -0.071 4.669 4.740 -0.000 0.000 0.215 138 N C 1.020 176.540 175.510 0.016 0.000 1.208 138 N CA 0.154 53.220 53.050 0.026 0.000 0.834 138 N CB 0.110 38.617 38.487 0.034 0.000 1.072 138 N HN 0.283 nan 8.380 nan 0.000 0.472 139 Q N 0.591 120.394 119.800 0.006 0.000 1.978 139 Q HA -0.178 4.162 4.340 -0.000 0.000 0.211 139 Q C 1.519 177.513 176.000 -0.009 0.000 1.013 139 Q CA 1.741 57.536 55.803 -0.013 0.000 0.869 139 Q CB -0.091 28.634 28.738 -0.021 0.000 0.953 139 Q HN 0.359 nan 8.270 nan 0.000 0.415 140 I N 1.217 121.788 120.570 0.001 0.000 2.381 140 I HA -0.265 3.905 4.170 -0.000 0.000 0.255 140 I C 2.111 178.260 176.117 0.054 0.000 1.140 140 I CA 1.505 62.817 61.300 0.019 0.000 1.404 140 I CB -1.402 36.617 38.000 0.031 0.000 1.075 140 I HN 0.319 nan 8.210 nan 0.000 0.433 141 E N 0.833 121.061 120.200 0.048 0.000 2.015 141 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 141 E C 2.412 179.048 176.600 0.060 0.000 0.991 141 E CA 1.099 57.537 56.400 0.063 0.000 0.802 141 E CB -0.161 29.573 29.700 0.057 0.000 0.759 141 E HN 0.479 nan 8.360 nan 0.000 0.447 142 I N 1.756 122.343 120.570 0.027 0.000 2.264 142 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 142 I C 2.626 178.758 176.117 0.025 0.000 1.111 142 I CA 0.748 62.050 61.300 0.002 0.000 1.382 142 I CB -0.316 37.666 38.000 -0.029 0.000 1.060 142 I HN 0.148 nan 8.210 nan 0.000 0.418 143 L N 1.281 122.518 121.223 0.024 0.000 2.141 143 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 143 L C 2.401 179.358 176.870 0.146 0.000 1.094 143 L CA 1.927 56.785 54.840 0.030 0.000 0.763 143 L CB -0.521 41.505 42.059 -0.056 0.000 0.908 143 L HN 0.276 nan 8.230 nan 0.000 0.437 144 K N 0.049 120.560 120.400 0.185 0.000 1.984 144 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 144 K C 2.150 178.861 176.600 0.186 0.000 1.046 144 K CA 1.382 57.825 56.287 0.261 0.000 0.934 144 K CB -0.238 32.376 32.500 0.190 0.000 0.717 144 K HN 0.382 nan 8.250 nan 0.000 0.438 145 A N 2.013 124.917 122.820 0.140 0.000 1.940 145 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 145 A C 1.902 179.554 177.584 0.113 0.000 1.176 145 A CA 1.623 53.751 52.037 0.151 0.000 0.631 145 A CB -0.652 18.433 19.000 0.142 0.000 0.814 145 A HN 0.327 nan 8.150 nan 0.000 0.446 146 N N -0.174 118.574 118.700 0.081 0.000 2.309 146 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 146 N C 1.894 177.508 175.510 0.174 0.000 1.018 146 N CA 1.084 54.202 53.050 0.114 0.000 0.876 146 N CB -0.128 38.463 38.487 0.174 0.000 0.972 146 N HN 0.492 nan 8.380 nan 0.000 0.434 147 A N 0.970 123.912 122.820 0.204 0.000 1.872 147 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 147 A C 2.072 179.730 177.584 0.122 0.000 1.187 147 A CA 1.226 53.403 52.037 0.233 0.000 0.614 147 A CB -0.561 18.674 19.000 0.390 0.000 0.826 147 A HN 0.254 nan 8.150 nan 0.000 0.442 148 E N -0.545 119.709 120.200 0.090 0.000 2.035 148 E HA -0.222 4.128 4.350 -0.000 0.000 0.204 148 E C 1.580 178.129 176.600 -0.084 0.000 1.025 148 E CA 1.979 58.387 56.400 0.013 0.000 0.835 148 E CB -0.466 29.270 29.700 0.060 0.000 0.764 148 E HN 0.520 nan 8.360 nan 0.000 0.457 149 F N -1.161 118.560 119.950 -0.381 0.000 2.091 149 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 149 F C 1.767 177.088 175.800 -0.798 0.000 1.103 149 F CA 1.571 59.088 58.000 -0.804 0.000 1.228 149 F CB -0.228 37.832 39.000 -1.565 0.000 0.984 149 F HN 0.137 nan 8.300 nan 0.000 0.477 150 F N -2.481 117.619 119.950 0.251 0.000 2.778 150 F HA 0.277 4.804 4.527 -0.000 0.000 0.314 150 F C 0.386 176.264 175.800 0.129 0.000 1.073 150 F CA -0.799 57.297 58.000 0.160 0.000 1.218 150 F CB -0.703 38.387 39.000 0.151 0.000 1.037 150 F HN -0.353 nan 8.300 nan 0.000 0.594 151 L N 4.981 126.360 121.223 0.260 0.000 2.678 151 L HA 0.108 4.448 4.340 -0.000 0.000 0.276 151 L C 0.796 177.758 176.870 0.153 0.000 1.142 151 L CA -0.537 54.433 54.840 0.216 0.000 0.961 151 L CB -0.731 41.468 42.059 0.234 0.000 1.291 151 L HN 0.142 nan 8.230 nan 0.000 0.476 152 K N 4.447 124.933 120.400 0.144 0.000 2.484 152 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 152 K C -0.207 176.443 176.600 0.083 0.000 1.013 152 K CA -0.313 56.036 56.287 0.102 0.000 1.029 152 K CB 0.320 32.877 32.500 0.095 0.000 0.902 152 K HN 0.553 nan 8.250 nan 0.000 0.481 153 E N 2.014 122.252 120.200 0.063 0.000 2.900 153 E HA -0.192 4.157 4.350 -0.000 0.000 0.259 153 E C -0.213 176.408 176.600 0.036 0.000 0.918 153 E CA 0.947 57.382 56.400 0.057 0.000 0.960 153 E CB 0.195 29.929 29.700 0.057 0.000 0.908 153 E HN 0.613 nan 8.360 nan 0.000 0.511 154 K N 0.242 120.660 120.400 0.030 0.000 3.299 154 K HA -0.130 4.189 4.320 -0.000 0.000 0.284 154 K C -0.436 176.164 176.600 -0.002 0.000 1.235 154 K CA 0.839 57.096 56.287 -0.050 0.000 0.833 154 K CB -1.376 31.024 32.500 -0.166 0.000 1.330 154 K HN 0.641 nan 8.250 nan 0.000 0.510 155 G N 0.405 109.261 108.800 0.093 0.000 2.488 155 G HA2 0.612 4.572 3.960 -0.000 0.000 0.318 155 G HA3 0.612 4.572 3.960 -0.000 0.000 0.318 155 G C -0.727 174.275 174.900 0.169 0.000 1.188 155 G CA -0.393 44.772 45.100 0.108 0.000 0.944 155 G HN 0.341 nan 8.290 nan 0.000 0.495 156 E N -1.600 118.689 120.200 0.148 0.000 2.277 156 E HA 0.649 4.999 4.350 -0.000 0.000 0.266 156 E C -0.785 175.910 176.600 0.159 0.000 0.901 156 E CA -1.018 55.479 56.400 0.161 0.000 0.782 156 E CB 2.359 32.139 29.700 0.133 0.000 1.228 156 E HN 0.548 nan 8.360 nan 0.000 0.424 157 V N -1.326 118.646 119.914 0.097 0.000 2.962 157 V HA 0.761 4.881 4.120 -0.000 0.000 0.313 157 V C -0.802 175.358 176.094 0.110 0.000 1.099 157 V CA -0.890 61.444 62.300 0.057 0.000 0.971 157 V CB 1.728 33.474 31.823 -0.129 0.000 1.028 157 V HN 0.577 nan 8.190 nan 0.000 0.430 158 V N 4.405 124.406 119.914 0.144 0.000 2.531 158 V HA 0.621 4.741 4.120 -0.000 0.000 0.301 158 V C -0.495 175.592 176.094 -0.012 0.000 1.034 158 V CA -0.355 62.062 62.300 0.195 0.000 0.865 158 V CB 1.636 33.674 31.823 0.358 0.000 0.995 158 V HN 0.970 nan 8.190 nan 0.000 0.424 159 I N 5.237 125.757 120.570 -0.083 0.000 2.499 159 I HA 0.534 4.704 4.170 -0.000 0.000 0.288 159 I C -0.956 175.068 176.117 -0.154 0.000 1.048 159 I CA -0.636 60.536 61.300 -0.213 0.000 1.062 159 I CB 1.881 39.748 38.000 -0.221 0.000 1.238 159 I HN 0.506 nan 8.210 nan 0.000 0.426 160 M N 7.229 126.708 119.600 -0.202 0.000 2.249 160 M HA 0.474 4.954 4.480 -0.000 0.000 0.351 160 M C -0.657 175.610 176.300 -0.054 0.000 1.180 160 M CA -0.686 54.568 55.300 -0.077 0.000 1.127 160 M CB 1.190 33.752 32.600 -0.062 0.000 1.546 160 M HN 0.250 nan 8.290 nan 0.000 0.461 161 V N 2.567 122.453 119.914 -0.047 0.000 2.638 161 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 161 V C -0.350 175.671 176.094 -0.123 0.000 1.052 161 V CA -1.061 61.185 62.300 -0.090 0.000 0.885 161 V CB 2.471 34.191 31.823 -0.172 0.000 0.999 161 V HN 0.817 nan 8.190 nan 0.000 0.424 162 K N 3.462 123.752 120.400 -0.182 0.000 2.347 162 K HA 0.631 4.951 4.320 -0.000 0.000 0.262 162 K C 1.146 177.753 176.600 0.011 0.000 1.052 162 K CA 0.164 56.257 56.287 -0.324 0.000 0.946 162 K CB 1.274 33.491 32.500 -0.471 0.000 1.220 162 K HN 0.822 nan 8.250 nan 0.000 0.450 163 A N 5.199 128.146 122.820 0.213 0.000 1.893 163 A HA -0.299 4.021 4.320 -0.000 0.000 0.222 163 A C 1.826 179.388 177.584 -0.037 0.000 1.309 163 A CA 1.951 54.007 52.037 0.032 0.000 0.681 163 A CB -0.548 18.143 19.000 -0.514 0.000 0.842 163 A HN 0.955 nan 8.150 nan 0.000 0.468 164 R N -0.672 119.788 120.500 -0.067 0.000 2.139 164 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 164 R C 2.517 178.807 176.300 -0.017 0.000 1.145 164 R CA 1.416 57.490 56.100 -0.043 0.000 0.976 164 R CB -0.697 29.583 30.300 -0.033 0.000 0.866 164 R HN 0.614 nan 8.270 nan 0.000 0.449 165 S N 0.660 116.352 115.700 -0.013 0.000 2.402 165 S HA -0.125 4.344 4.470 -0.000 0.000 0.233 165 S C 1.804 176.411 174.600 0.012 0.000 1.030 165 S CA 1.132 59.333 58.200 0.002 0.000 1.003 165 S CB -0.022 63.174 63.200 -0.005 0.000 0.813 165 S HN 0.280 nan 8.310 nan 0.000 0.477 166 I N -0.309 120.270 120.570 0.015 0.000 2.685 166 I HA 0.178 4.348 4.170 -0.000 0.000 0.251 166 I C 0.487 176.611 176.117 0.011 0.000 1.102 166 I CA 0.379 61.692 61.300 0.021 0.000 1.442 166 I CB 0.115 38.138 38.000 0.039 0.000 1.194 166 I HN 0.174 nan 8.210 nan 0.000 0.448 167 D N 0.257 120.655 120.400 -0.002 0.000 2.462 167 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 167 D C 0.673 176.960 176.300 -0.023 0.000 1.122 167 D CA -0.003 53.990 54.000 -0.012 0.000 0.864 167 D CB 1.655 42.443 40.800 -0.020 0.000 1.098 167 D HN -0.047 nan 8.370 nan 0.000 0.541 168 S N 1.657 117.349 115.700 -0.013 0.000 2.380 168 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 168 S C 1.197 175.783 174.600 -0.023 0.000 1.050 168 S CA 1.432 59.624 58.200 -0.013 0.000 1.100 168 S CB -0.163 63.034 63.200 -0.005 0.000 0.984 168 S HN 0.725 nan 8.310 nan 0.000 0.434 169 T N -0.663 113.877 114.554 -0.022 0.000 3.060 169 T HA 0.792 5.142 4.350 -0.000 0.000 0.367 169 T C -0.716 173.964 174.700 -0.033 0.000 1.229 169 T CA -0.310 61.774 62.100 -0.027 0.000 1.104 169 T CB 1.107 69.964 68.868 -0.018 0.000 1.083 169 T HN 0.438 nan 8.240 nan 0.000 0.524 170 A N 2.158 124.949 122.820 -0.049 0.000 2.547 170 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 170 A C -0.462 177.069 177.584 -0.088 0.000 1.062 170 A CA -0.977 51.027 52.037 -0.056 0.000 0.748 170 A CB 0.926 19.898 19.000 -0.047 0.000 1.288 170 A HN 0.797 nan 8.150 nan 0.000 0.396 171 E N 3.320 123.470 120.200 -0.084 0.000 2.694 171 E HA 0.047 4.397 4.350 -0.000 0.000 0.250 171 E C -1.472 175.017 176.600 -0.186 0.000 0.963 171 E CA -0.869 55.464 56.400 -0.111 0.000 0.949 171 E CB 0.502 30.154 29.700 -0.079 0.000 0.911 171 E HN 0.345 nan 8.360 nan 0.000 0.500 172 P HA -0.242 nan 4.420 nan 0.000 0.219 172 P C 0.374 177.303 177.300 -0.618 0.000 1.151 172 P CA 1.328 64.087 63.100 -0.568 0.000 0.850 172 P CB 0.253 31.654 31.700 -0.499 0.000 0.784 173 E N -0.506 119.528 120.200 -0.277 0.000 2.028 173 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 173 E C 1.930 178.502 176.600 -0.047 0.000 0.988 173 E CA 1.257 57.590 56.400 -0.111 0.000 0.799 173 E CB -0.733 28.935 29.700 -0.053 0.000 0.755 173 E HN 0.393 nan 8.360 nan 0.000 0.447 174 E N -0.253 119.909 120.200 -0.063 0.000 2.150 174 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 174 E C 2.000 178.596 176.600 -0.007 0.000 0.985 174 E CA 0.948 57.334 56.400 -0.022 0.000 0.814 174 E CB 0.092 29.774 29.700 -0.030 0.000 0.752 174 E HN 0.054 nan 8.360 nan 0.000 0.466 175 V N 0.662 120.540 119.914 -0.059 0.000 2.323 175 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 175 V C 1.927 178.120 176.094 0.164 0.000 1.041 175 V CA 1.536 63.832 62.300 -0.008 0.000 1.025 175 V CB -0.495 31.265 31.823 -0.105 0.000 0.656 175 V HN 0.304 nan 8.190 nan 0.000 0.451 176 F N 0.258 120.199 119.950 -0.015 0.000 2.293 176 F HA -0.133 4.394 4.527 0.000 0.000 0.300 176 F C 2.519 178.323 175.800 0.007 0.000 1.086 176 F CA 1.205 59.199 58.000 -0.010 0.000 1.375 176 F CB -0.054 38.934 39.000 -0.019 0.000 1.045 176 F HN 0.128 nan 8.300 nan 0.000 0.516 177 K N 0.336 120.850 120.400 0.190 0.000 2.025 177 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 177 K C 2.393 179.043 176.600 0.083 0.000 1.049 177 K CA 1.518 57.873 56.287 0.113 0.000 0.933 177 K CB -0.259 32.282 32.500 0.069 0.000 0.714 177 K HN 0.045 nan 8.250 nan 0.000 0.438 178 S N 0.078 115.823 115.700 0.075 0.000 2.344 178 S HA -0.119 4.351 4.470 -0.000 0.000 0.217 178 S C 1.987 176.620 174.600 0.056 0.000 1.033 178 S CA 1.498 59.730 58.200 0.054 0.000 1.017 178 S CB -0.413 62.814 63.200 0.044 0.000 0.941 178 S HN 0.222 nan 8.310 nan 0.000 0.430 179 V N 2.985 122.943 119.914 0.074 0.000 2.277 179 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 179 V C 2.534 178.645 176.094 0.028 0.000 1.067 179 V CA 1.989 64.322 62.300 0.055 0.000 1.047 179 V CB -0.857 31.008 31.823 0.070 0.000 0.649 179 V HN 0.508 nan 8.190 nan 0.000 0.447 180 L N 0.007 121.246 121.223 0.027 0.000 2.042 180 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 180 L C 2.482 179.352 176.870 -0.001 0.000 1.076 180 L CA 2.138 56.973 54.840 -0.007 0.000 0.749 180 L CB -0.959 41.100 42.059 -0.000 0.000 0.893 180 L HN 0.428 nan 8.230 nan 0.000 0.432 181 K N -0.703 119.706 120.400 0.015 0.000 2.057 181 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 181 K C 1.925 178.536 176.600 0.018 0.000 1.050 181 K CA 1.075 57.370 56.287 0.012 0.000 0.935 181 K CB -0.167 32.343 32.500 0.016 0.000 0.715 181 K HN 0.264 nan 8.250 nan 0.000 0.439 182 E N 1.170 121.386 120.200 0.027 0.000 2.153 182 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 182 E C 1.813 178.445 176.600 0.053 0.000 0.988 182 E CA 1.051 57.471 56.400 0.034 0.000 0.811 182 E CB 0.070 29.792 29.700 0.036 0.000 0.746 182 E HN 0.272 nan 8.360 nan 0.000 0.466 183 M N 0.230 119.868 119.600 0.063 0.000 2.514 183 M HA -0.077 4.403 4.480 -0.000 0.000 0.258 183 M C 1.764 178.164 176.300 0.167 0.000 1.119 183 M CA 0.759 56.138 55.300 0.132 0.000 1.111 183 M CB 0.239 32.882 32.600 0.072 0.000 1.390 183 M HN -0.123 nan 8.290 nan 0.000 0.475 184 E N 0.511 120.752 120.200 0.069 0.000 2.110 184 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 184 E C 1.752 178.359 176.600 0.011 0.000 0.988 184 E CA 1.801 58.224 56.400 0.037 0.000 0.804 184 E CB -0.777 28.921 29.700 -0.003 0.000 0.745 184 E HN 0.546 nan 8.360 nan 0.000 0.458 185 G N -0.514 108.287 108.800 0.001 0.000 2.564 185 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 185 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 185 G C 0.610 175.449 174.900 -0.100 0.000 1.120 185 G CA 1.366 46.443 45.100 -0.038 0.000 0.752 185 G HN 0.310 nan 8.290 nan 0.000 0.558 186 D N -1.993 118.314 120.400 -0.155 0.000 2.348 186 D HA 0.213 4.853 4.640 -0.000 0.000 0.283 186 D C 0.139 176.033 176.300 -0.677 0.000 1.096 186 D CA -0.155 53.581 54.000 -0.441 0.000 0.863 186 D CB 0.439 40.862 40.800 -0.628 0.000 1.465 186 D HN 0.262 nan 8.370 nan 0.000 0.515 187 F N 0.764 120.662 119.950 -0.086 0.000 2.594 187 F HA 0.457 4.984 4.527 -0.000 0.000 0.335 187 F C 0.347 176.026 175.800 -0.202 0.000 1.058 187 F CA -1.177 56.737 58.000 -0.142 0.000 0.981 187 F CB 1.424 40.358 39.000 -0.111 0.000 1.289 187 F HN -0.495 nan 8.300 nan 0.000 0.490 188 K N 3.060 123.370 120.400 -0.150 0.000 2.339 188 K HA 0.511 4.830 4.320 -0.000 0.000 0.264 188 K C -0.564 175.952 176.600 -0.140 0.000 0.986 188 K CA -0.534 55.603 56.287 -0.250 0.000 0.866 188 K CB 0.650 32.800 32.500 -0.584 0.000 1.103 188 K HN 0.677 nan 8.250 nan 0.000 0.441 189 I N 1.566 122.096 120.570 -0.068 0.000 2.872 189 I HA -0.021 4.149 4.170 -0.000 0.000 0.291 189 I C 0.288 176.415 176.117 0.018 0.000 1.216 189 I CA -0.450 60.814 61.300 -0.059 0.000 1.424 189 I CB 0.742 38.670 38.000 -0.120 0.000 1.351 189 I HN 0.363 nan 8.210 nan 0.000 0.592 190 V N 2.502 122.444 119.914 0.046 0.000 3.431 190 V HA 0.349 4.469 4.120 -0.000 0.000 0.255 190 V C 0.330 176.562 176.094 0.230 0.000 1.403 190 V CA 0.416 62.834 62.300 0.198 0.000 1.101 190 V CB 0.178 32.191 31.823 0.316 0.000 0.891 190 V HN 0.841 nan 8.190 nan 0.000 0.446 191 K N 0.286 120.733 120.400 0.079 0.000 2.880 191 K HA 0.282 4.602 4.320 -0.000 0.000 0.302 191 K C -1.722 174.753 176.600 -0.210 0.000 1.135 191 K CA -0.373 55.931 56.287 0.030 0.000 0.917 191 K CB 1.351 33.975 32.500 0.207 0.000 1.387 191 K HN 0.707 nan 8.250 nan 0.000 0.380 192 H N -1.567 117.224 119.070 -0.465 0.000 2.961 192 H HA 0.867 5.423 4.556 -0.000 0.000 0.371 192 H C -0.199 174.683 175.328 -0.743 0.000 1.190 192 H CA -1.316 54.276 56.048 -0.759 0.000 1.138 192 H CB 2.632 32.136 29.762 -0.430 0.000 1.816 192 H HN 0.702 nan 8.280 nan 0.000 0.551 193 G N 0.655 108.896 108.800 -0.932 0.000 2.658 193 G HA2 0.338 4.297 3.960 -0.000 0.000 0.301 193 G HA3 0.338 4.297 3.960 -0.000 0.000 0.301 193 G C -1.029 173.754 174.900 -0.195 0.000 1.481 193 G CA -0.456 44.379 45.100 -0.442 0.000 0.931 193 G HN 0.879 nan 8.290 nan 0.000 0.573 194 S N 0.466 116.141 115.700 -0.043 0.000 2.617 194 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 194 S C 0.697 175.400 174.600 0.172 0.000 1.292 194 S CA -0.673 57.578 58.200 0.084 0.000 1.010 194 S CB 1.088 64.363 63.200 0.125 0.000 0.944 194 S HN 0.718 nan 8.310 nan 0.000 0.536 195 L N 2.242 123.588 121.223 0.206 0.000 2.928 195 L HA 0.241 4.581 4.340 -0.000 0.000 0.236 195 L C 1.643 178.631 176.870 0.197 0.000 1.290 195 L CA -0.406 54.566 54.840 0.220 0.000 1.099 195 L CB -0.644 41.543 42.059 0.213 0.000 1.437 195 L HN 0.659 nan 8.230 nan 0.000 0.493 196 M N 1.332 121.014 119.600 0.137 0.000 2.422 196 M HA -0.247 4.233 4.480 -0.000 0.000 0.252 196 M C -0.636 175.666 176.300 0.003 0.000 1.058 196 M CA 2.634 57.982 55.300 0.080 0.000 1.060 196 M CB -1.487 31.146 32.600 0.054 0.000 1.305 196 M HN 0.115 nan 8.290 nan 0.000 0.435 197 P HA -0.093 nan 4.420 nan 0.000 0.213 197 P C 1.310 178.391 177.300 -0.364 0.000 1.170 197 P CA 1.444 64.359 63.100 -0.308 0.000 0.889 197 P CB -0.286 31.037 31.700 -0.628 0.000 0.782 198 Y N -1.512 118.622 120.300 -0.277 0.000 2.145 198 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 198 Y C 0.827 176.501 175.900 -0.375 0.000 1.145 198 Y CA 1.374 59.174 58.100 -0.501 0.000 1.148 198 Y CB -1.303 36.871 38.460 -0.477 0.000 0.981 198 Y HN 0.137 nan 8.280 nan 0.000 0.507 199 H N -0.932 118.198 119.070 0.099 0.000 2.761 199 H HA 0.373 4.929 4.556 -0.000 0.000 0.263 199 H C 0.165 175.603 175.328 0.183 0.000 1.292 199 H CA -0.808 55.315 56.048 0.126 0.000 1.540 199 H CB 0.464 30.239 29.762 0.023 0.000 1.569 199 H HN 0.030 nan 8.280 nan 0.000 0.510 200 R N 0.773 121.395 120.500 0.203 0.000 2.416 200 R HA -0.101 4.239 4.340 -0.000 0.000 0.205 200 R C 0.153 176.569 176.300 0.193 0.000 1.150 200 R CA 0.791 56.991 56.100 0.168 0.000 1.139 200 R CB 0.150 30.513 30.300 0.105 0.000 0.861 200 R HN 0.565 nan 8.270 nan 0.000 0.480 201 D N -1.344 119.239 120.400 0.304 0.000 2.410 201 D HA 0.019 4.659 4.640 -0.000 0.000 0.275 201 D C -0.424 176.038 176.300 0.271 0.000 1.152 201 D CA 0.118 54.256 54.000 0.230 0.000 0.825 201 D CB 0.543 41.434 40.800 0.152 0.000 1.312 201 D HN 0.161 nan 8.370 nan 0.000 0.532 202 H N 0.027 119.253 119.070 0.260 0.000 2.544 202 H HA 0.671 5.227 4.556 -0.000 0.000 0.342 202 H C -0.348 175.041 175.328 0.103 0.000 1.185 202 H CA -0.312 55.852 56.048 0.192 0.000 1.264 202 H CB 2.249 32.065 29.762 0.089 0.000 1.607 202 H HN -0.060 nan 8.280 nan 0.000 0.550 203 I N 2.013 122.566 120.570 -0.028 0.000 2.680 203 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 203 I C -1.403 174.597 176.117 -0.195 0.000 1.244 203 I CA -1.051 60.113 61.300 -0.227 0.000 1.042 203 I CB 0.928 38.488 38.000 -0.733 0.000 1.277 203 I HN 0.534 nan 8.210 nan 0.000 0.423 204 F N 7.893 127.741 119.950 -0.170 0.000 2.394 204 F HA 0.775 5.302 4.527 -0.000 0.000 0.340 204 F C -1.232 174.486 175.800 -0.137 0.000 1.105 204 F CA -0.688 57.222 58.000 -0.149 0.000 1.124 204 F CB 0.738 39.662 39.000 -0.128 0.000 1.145 204 F HN 0.123 nan 8.300 nan 0.000 0.505 205 I N 4.689 125.179 120.570 -0.133 0.000 2.410 205 I HA 0.241 4.410 4.170 -0.000 0.000 0.286 205 I C -0.613 175.507 176.117 0.005 0.000 1.009 205 I CA -0.571 60.620 61.300 -0.183 0.000 1.111 205 I CB 1.366 39.252 38.000 -0.190 0.000 1.262 205 I HN 0.766 nan 8.210 nan 0.000 0.443 206 H N 6.048 125.063 119.070 -0.090 0.000 2.463 206 H HA 0.838 5.394 4.556 -0.000 0.000 0.332 206 H C -0.943 174.397 175.328 0.020 0.000 1.127 206 H CA -0.395 55.653 56.048 0.000 0.000 1.238 206 H CB 1.747 31.502 29.762 -0.012 0.000 1.478 206 H HN 0.838 nan 8.280 nan 0.000 0.499 207 A N 3.800 126.415 122.820 -0.342 0.000 2.483 207 A HA 0.465 4.785 4.320 -0.000 0.000 0.294 207 A C -2.211 175.371 177.584 -0.005 0.000 1.077 207 A CA -0.428 51.506 52.037 -0.171 0.000 0.633 207 A CB 1.168 20.106 19.000 -0.104 0.000 1.318 207 A HN 0.803 nan 8.150 nan 0.000 0.455 208 Y N -1.308 119.000 120.300 0.013 0.000 2.656 208 Y HA 0.783 5.333 4.550 0.000 0.000 0.334 208 Y C -0.640 175.384 175.900 0.207 0.000 1.179 208 Y CA -1.044 57.123 58.100 0.111 0.000 1.050 208 Y CB 1.025 39.463 38.460 -0.037 0.000 1.308 208 Y HN 0.942 nan 8.280 nan 0.000 0.456 209 R N 1.890 122.501 120.500 0.184 0.000 2.338 209 R HA 0.599 4.939 4.340 -0.000 0.000 0.317 209 R C -1.694 174.651 176.300 0.074 0.000 0.968 209 R CA -0.439 55.645 56.100 -0.026 0.000 0.849 209 R CB 1.338 31.567 30.300 -0.117 0.000 1.128 209 R HN 0.597 nan 8.270 nan 0.000 0.448 210 F N 0.000 119.913 119.950 -0.062 0.000 2.286 210 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 210 F CA 0.000 58.031 58.000 0.051 0.000 1.383 210 F CB 0.000 39.009 39.000 0.015 0.000 1.145 210 F HN 0.000 nan 8.300 nan 0.000 0.574