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 1sy2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKAA GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 c N 1.402 119.993 118.600 -0.015 0.000 2.605 2 c HA 0.614 5.184 4.570 0.001 0.000 0.404 2 c C 1.912 176.030 174.090 0.048 0.000 1.284 2 c CA 0.682 57.022 56.329 0.017 0.000 2.199 2 c CB 0.425 42.954 42.510 0.032 0.000 2.647 2 c HN 1.112 nan 8.230 nan 0.000 0.604 3 T N -1.946 112.642 114.554 0.056 0.000 3.016 3 T HA 0.174 4.524 4.350 0.001 0.000 0.271 3 T C 0.078 174.799 174.700 0.035 0.000 0.968 3 T CA -0.068 62.060 62.100 0.046 0.000 0.891 3 T CB 0.135 69.029 68.868 0.044 0.000 1.149 3 T HN 0.534 nan 8.240 nan 0.000 0.524 4 K N 2.996 123.408 120.400 0.021 0.000 2.206 4 K HA 0.446 4.766 4.320 0.001 0.000 0.264 4 K C -1.028 175.474 176.600 -0.163 0.000 0.967 4 K CA -0.584 55.664 56.287 -0.064 0.000 0.844 4 K CB 1.565 34.006 32.500 -0.098 0.000 1.099 4 K HN 0.100 nan 8.250 nan 0.000 0.441 5 N N 2.039 120.674 118.700 -0.108 0.000 2.602 5 N HA 0.139 4.879 4.740 0.001 0.000 0.238 5 N C -0.944 174.481 175.510 -0.142 0.000 1.084 5 N CA -0.248 52.733 53.050 -0.116 0.000 0.952 5 N CB 0.395 38.849 38.487 -0.054 0.000 1.244 5 N HN 0.591 nan 8.380 nan 0.000 0.512 6 A N 3.873 126.539 122.820 -0.257 0.000 2.425 6 A HA 0.323 4.644 4.320 0.001 0.000 0.249 6 A C 0.226 177.763 177.584 -0.079 0.000 1.084 6 A CA -0.282 51.658 52.037 -0.161 0.000 0.781 6 A CB 0.127 18.997 19.000 -0.216 0.000 1.019 6 A HN 0.596 nan 8.150 nan 0.000 0.490 7 I N 2.032 122.585 120.570 -0.029 0.000 2.342 7 I HA 0.349 4.519 4.170 0.001 0.000 0.291 7 I C 1.029 177.126 176.117 -0.033 0.000 1.010 7 I CA -0.230 61.052 61.300 -0.030 0.000 1.308 7 I CB 0.487 38.482 38.000 -0.008 0.000 1.400 7 I HN 0.734 nan 8.210 nan 0.000 0.488 8 A N 6.278 129.054 122.820 -0.074 0.000 2.386 8 A HA 0.130 4.451 4.320 0.001 0.000 0.248 8 A C 0.499 178.055 177.584 -0.047 0.000 1.082 8 A CA -0.304 51.663 52.037 -0.116 0.000 0.789 8 A CB 0.166 19.054 19.000 -0.186 0.000 1.025 8 A HN 0.790 nan 8.150 nan 0.000 0.490 9 Q N 0.778 120.548 119.800 -0.049 0.000 2.283 9 Q HA 0.052 4.392 4.340 0.001 0.000 0.301 9 Q C -0.358 175.695 176.000 0.088 0.000 1.063 9 Q CA 0.399 56.233 55.803 0.050 0.000 0.952 9 Q CB 0.211 28.994 28.738 0.075 0.000 1.166 9 Q HN 0.712 nan 8.270 nan 0.000 0.381 10 T N 3.487 118.093 114.554 0.086 0.000 2.867 10 T HA 0.223 4.573 4.350 0.001 0.000 0.297 10 T C 0.856 175.620 174.700 0.105 0.000 0.989 10 T CA 0.818 62.968 62.100 0.083 0.000 1.159 10 T CB 0.294 69.202 68.868 0.068 0.000 0.928 10 T HN 0.939 nan 8.240 nan 0.000 0.538 11 G N 3.144 112.008 108.800 0.107 0.000 2.160 11 G HA2 -0.263 3.697 3.960 0.001 0.000 0.251 11 G HA3 -0.263 3.697 3.960 0.001 0.000 0.251 11 G C 0.082 175.063 174.900 0.135 0.000 1.008 11 G CA -0.248 44.912 45.100 0.100 0.000 0.724 11 G HN 0.784 nan 8.290 nan 0.000 0.514 12 F N 1.321 121.284 119.950 0.021 0.000 2.623 12 F HA 0.304 4.832 4.527 0.001 0.000 0.386 12 F C 0.517 176.358 175.800 0.067 0.000 1.068 12 F CA -0.593 57.422 58.000 0.026 0.000 1.265 12 F CB 0.559 39.577 39.000 0.029 0.000 1.026 12 F HN 0.135 nan 8.300 nan 0.000 0.568 13 N N 6.299 124.658 118.700 -0.569 0.000 2.678 13 N HA 0.058 4.798 4.740 0.001 0.000 0.231 13 N C 0.803 175.855 175.510 -0.763 0.000 1.038 13 N CA -0.234 52.537 53.050 -0.466 0.000 0.932 13 N CB 0.609 38.981 38.487 -0.191 0.000 1.176 13 N HN 0.826 nan 8.380 nan 0.000 0.511 14 K N 1.870 121.888 120.400 -0.637 0.000 2.057 14 K HA -0.088 4.232 4.320 0.001 0.000 0.206 14 K C 0.232 176.911 176.600 0.131 0.000 1.050 14 K CA 1.079 57.219 56.287 -0.246 0.000 0.935 14 K CB 0.146 32.749 32.500 0.173 0.000 0.715 14 K HN 0.140 nan 8.250 nan 0.000 0.439 15 D N 1.318 121.748 120.400 0.051 0.000 2.178 15 D HA -0.071 4.569 4.640 0.001 0.000 0.202 15 D C 1.721 178.078 176.300 0.095 0.000 0.974 15 D CA 1.073 55.135 54.000 0.102 0.000 0.841 15 D CB 0.041 40.870 40.800 0.048 0.000 0.953 15 D HN 0.314 nan 8.370 nan 0.000 0.478 16 K N -0.496 119.927 120.400 0.038 0.000 2.057 16 K HA -0.135 4.185 4.320 0.001 0.000 0.206 16 K C 2.119 178.784 176.600 0.108 0.000 1.050 16 K CA 0.606 56.920 56.287 0.045 0.000 0.935 16 K CB -0.174 32.340 32.500 0.023 0.000 0.715 16 K HN 0.186 nan 8.250 nan 0.000 0.439 17 Y N 0.321 120.641 120.300 0.034 0.000 2.163 17 Y HA -0.126 4.425 4.550 0.001 0.000 0.288 17 Y C 0.675 176.600 175.900 0.042 0.000 1.136 17 Y CA 1.303 59.478 58.100 0.125 0.000 1.147 17 Y CB 0.127 38.633 38.460 0.076 0.000 0.987 17 Y HN -0.139 nan 8.280 nan 0.000 0.509 18 F N 2.028 122.170 119.950 0.319 0.000 2.752 18 F HA 0.160 4.687 4.527 0.000 0.000 0.332 18 F C 0.795 176.638 175.800 0.072 0.000 1.188 18 F CA -0.451 57.669 58.000 0.201 0.000 1.296 18 F CB -0.569 38.560 39.000 0.216 0.000 1.526 18 F HN 0.230 nan 8.300 nan 0.000 0.576 19 N N -0.141 118.621 118.700 0.102 0.000 2.236 19 N HA 0.163 4.903 4.740 0.001 0.000 0.196 19 N C 1.473 176.979 175.510 -0.008 0.000 1.114 19 N CA 0.612 53.680 53.050 0.030 0.000 0.859 19 N CB 0.446 38.912 38.487 -0.035 0.000 0.982 19 N HN 0.446 nan 8.380 nan 0.000 0.493 20 G N -0.335 108.468 108.800 0.005 0.000 2.175 20 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 20 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 20 G C -0.332 174.513 174.900 -0.091 0.000 0.982 20 G CA 0.307 45.397 45.100 -0.016 0.000 0.641 20 G HN 0.611 nan 8.290 nan 0.000 0.527 21 D N -0.395 119.894 120.400 -0.185 0.000 2.466 21 D HA 0.597 5.237 4.640 0.001 0.000 0.262 21 D C 0.670 176.746 176.300 -0.373 0.000 1.177 21 D CA -0.338 53.492 54.000 -0.282 0.000 1.035 21 D CB 1.504 42.089 40.800 -0.358 0.000 1.105 21 D HN 0.191 nan 8.370 nan 0.000 0.551 22 V N 1.296 120.948 119.914 -0.437 0.000 2.539 22 V HA 0.341 4.462 4.120 0.001 0.000 0.292 22 V C -0.555 175.109 176.094 -0.717 0.000 1.045 22 V CA -0.433 61.562 62.300 -0.508 0.000 0.945 22 V CB 1.129 32.636 31.823 -0.527 0.000 0.993 22 V HN 0.463 nan 8.190 nan 0.000 0.464 23 W N 3.044 124.020 121.300 -0.541 0.000 2.587 23 W HA 0.633 5.294 4.660 0.001 0.000 0.324 23 W C -0.937 175.235 176.519 -0.579 0.000 1.040 23 W CA -0.532 56.538 57.345 -0.457 0.000 1.222 23 W CB 1.403 30.681 29.460 -0.305 0.000 1.381 23 W HN 0.447 nan 8.180 nan 0.000 0.483 24 Y N 1.747 122.099 120.300 0.086 0.000 2.360 24 Y HA 0.454 5.004 4.550 0.001 0.000 0.337 24 Y C 0.332 176.263 175.900 0.051 0.000 1.039 24 Y CA -1.277 56.777 58.100 -0.076 0.000 1.109 24 Y CB 0.809 39.144 38.460 -0.208 0.000 1.201 24 Y HN -0.032 nan 8.280 nan 0.000 0.458 25 V N 3.019 123.041 119.914 0.180 0.000 2.470 25 V HA 0.028 4.148 4.120 0.001 0.000 0.276 25 V C 0.878 177.121 176.094 0.248 0.000 1.040 25 V CA 0.630 63.046 62.300 0.194 0.000 1.008 25 V CB 0.618 32.527 31.823 0.142 0.000 0.990 25 V HN 1.088 nan 8.190 nan 0.000 0.477 26 T N 0.320 115.026 114.554 0.254 0.000 3.023 26 T HA 0.217 4.567 4.350 0.001 0.000 0.249 26 T C 0.160 175.024 174.700 0.274 0.000 1.050 26 T CA 0.109 62.355 62.100 0.243 0.000 1.088 26 T CB 0.170 69.163 68.868 0.208 0.000 0.946 26 T HN 0.647 nan 8.240 nan 0.000 0.480 27 D N -0.040 120.562 120.400 0.337 0.000 2.736 27 D HA 0.550 5.190 4.640 0.001 0.000 0.223 27 D C -1.631 174.979 176.300 0.516 0.000 1.231 27 D CA -0.843 53.368 54.000 0.351 0.000 0.818 27 D CB 1.630 42.644 40.800 0.357 0.000 1.587 27 D HN 0.468 nan 8.370 nan 0.000 0.463 28 Y N -0.209 120.270 120.300 0.298 0.000 2.597 28 Y HA 0.797 5.347 4.550 0.000 0.000 0.340 28 Y C -2.112 173.646 175.900 -0.237 0.000 1.097 28 Y CA -1.511 56.666 58.100 0.129 0.000 1.037 28 Y CB 1.189 39.672 38.460 0.038 0.000 1.305 28 Y HN 0.371 nan 8.280 nan 0.000 0.463 29 L N 3.342 124.340 121.223 -0.375 0.000 2.415 29 L HA 0.486 4.826 4.340 0.001 0.000 0.268 29 L C -1.603 175.203 176.870 -0.107 0.000 0.984 29 L CA -0.285 54.219 54.840 -0.560 0.000 0.853 29 L CB 1.269 42.569 42.059 -1.265 0.000 1.215 29 L HN 0.823 nan 8.230 nan 0.000 0.419 30 D N 4.217 124.606 120.400 -0.018 0.000 2.317 30 D HA 0.248 4.888 4.640 0.001 0.000 0.234 30 D C 0.900 177.188 176.300 -0.020 0.000 1.112 30 D CA -0.182 53.818 54.000 0.000 0.000 0.840 30 D CB 1.306 42.131 40.800 0.041 0.000 1.078 30 D HN 0.625 nan 8.370 nan 0.000 0.486 31 L N 2.397 123.619 121.223 -0.003 0.000 2.376 31 L HA 0.058 4.398 4.340 0.001 0.000 0.219 31 L C 0.597 177.463 176.870 -0.007 0.000 1.133 31 L CA 0.788 55.636 54.840 0.013 0.000 0.816 31 L CB 0.024 42.119 42.059 0.060 0.000 0.933 31 L HN 0.393 nan 8.230 nan 0.000 0.449 32 E N 0.549 120.734 120.200 -0.024 0.000 3.374 32 E HA 0.220 4.570 4.350 0.001 0.000 0.223 32 E C -2.261 174.318 176.600 -0.035 0.000 1.210 32 E CA -1.574 54.809 56.400 -0.028 0.000 0.987 32 E CB 1.365 31.044 29.700 -0.035 0.000 1.322 32 E HN 0.091 nan 8.360 nan 0.000 0.404 33 P HA 0.145 nan 4.420 nan 0.000 0.297 33 P C -0.002 177.283 177.300 -0.024 0.000 1.303 33 P CA -0.065 63.022 63.100 -0.023 0.000 0.753 33 P CB 0.667 32.359 31.700 -0.012 0.000 1.281 34 D N -2.489 117.899 120.400 -0.020 0.000 3.059 34 D HA -0.136 4.505 4.640 0.001 0.000 0.220 34 D C 0.177 176.457 176.300 -0.033 0.000 1.169 34 D CA 1.438 55.425 54.000 -0.021 0.000 0.902 34 D CB -1.278 39.511 40.800 -0.019 0.000 1.116 34 D HN 0.418 nan 8.370 nan 0.000 0.417 35 D N -1.613 118.760 120.400 -0.045 0.000 2.267 35 D HA 0.093 4.734 4.640 0.001 0.000 0.297 35 D C 0.608 176.847 176.300 -0.100 0.000 1.087 35 D CA 0.559 54.519 54.000 -0.067 0.000 0.864 35 D CB 1.117 41.874 40.800 -0.071 0.000 1.557 35 D HN 0.213 nan 8.370 nan 0.000 0.523 36 V N 0.408 120.259 119.914 -0.105 0.000 2.769 36 V HA 0.662 4.783 4.120 0.001 0.000 0.312 36 V C -2.885 173.157 176.094 -0.087 0.000 1.061 36 V CA -1.989 60.208 62.300 -0.173 0.000 0.931 36 V CB 1.766 33.410 31.823 -0.298 0.000 1.010 36 V HN -0.249 nan 8.190 nan 0.000 0.433 37 P HA 0.308 nan 4.420 nan 0.000 0.269 37 P C 0.066 177.439 177.300 0.121 0.000 1.209 37 P CA -0.389 62.737 63.100 0.044 0.000 0.776 37 P CB 0.579 32.360 31.700 0.135 0.000 0.876 38 K N 1.755 122.230 120.400 0.125 0.000 2.032 38 K HA -0.132 4.188 4.320 0.001 0.000 0.209 38 K C 0.387 177.128 176.600 0.236 0.000 1.048 38 K CA 1.472 57.855 56.287 0.160 0.000 0.927 38 K CB -0.380 32.165 32.500 0.075 0.000 0.712 38 K HN 0.333 nan 8.250 nan 0.000 0.441 39 R N -0.046 120.562 120.500 0.180 0.000 2.229 39 R HA 0.427 4.767 4.340 0.001 0.000 0.328 39 R C -1.202 175.231 176.300 0.220 0.000 1.009 39 R CA -0.401 55.802 56.100 0.171 0.000 0.864 39 R CB 0.580 30.926 30.300 0.076 0.000 1.085 39 R HN 0.112 nan 8.270 nan 0.000 0.453 40 Y N 0.509 120.840 120.300 0.051 0.000 2.656 40 Y HA 0.475 5.026 4.550 0.001 0.000 0.334 40 Y C -1.173 174.730 175.900 0.005 0.000 1.179 40 Y CA -0.676 57.397 58.100 -0.046 0.000 1.050 40 Y CB 1.799 40.154 38.460 -0.176 0.000 1.308 40 Y HN 0.585 nan 8.280 nan 0.000 0.456 41 c N 2.155 120.638 118.600 -0.194 0.000 2.888 41 c HA 0.995 5.566 4.570 0.001 0.000 0.308 41 c C -0.878 173.216 174.090 0.007 0.000 1.213 41 c CA -0.698 55.660 56.329 0.048 0.000 1.461 41 c CB 1.034 43.593 42.510 0.082 0.000 1.934 41 c HN 0.889 nan 8.230 nan 0.000 0.474 42 A N 1.194 124.108 122.820 0.156 0.000 2.574 42 A HA 1.028 5.348 4.320 0.001 0.000 0.297 42 A C -1.068 176.594 177.584 0.131 0.000 1.062 42 A CA 0.146 52.173 52.037 -0.017 0.000 0.686 42 A CB 1.400 20.217 19.000 -0.305 0.000 1.285 42 A HN 2.099 nan 8.150 nan 0.000 0.403 43 A N 0.267 123.143 122.820 0.092 0.000 2.609 43 A HA 0.924 5.244 4.320 0.001 0.000 0.291 43 A C -1.406 176.160 177.584 -0.029 0.000 1.096 43 A CA -0.160 51.868 52.037 -0.016 0.000 0.684 43 A CB 1.170 20.094 19.000 -0.126 0.000 1.282 43 A HN 2.359 nan 8.150 nan 0.000 0.412 44 L N -2.504 118.671 121.223 -0.080 0.000 2.469 44 L HA 1.036 5.376 4.340 0.001 0.000 0.256 44 L C -0.360 176.487 176.870 -0.039 0.000 1.006 44 L CA -0.622 54.207 54.840 -0.018 0.000 0.832 44 L CB 1.571 43.615 42.059 -0.024 0.000 1.421 44 L HN 1.466 nan 8.230 nan 0.000 0.410 45 A N 0.862 123.690 122.820 0.013 0.000 2.355 45 A HA 1.028 5.348 4.320 0.001 0.000 0.324 45 A C -0.543 177.090 177.584 0.083 0.000 1.117 45 A CA -0.089 51.946 52.037 -0.003 0.000 0.785 45 A CB 1.503 20.496 19.000 -0.012 0.000 1.254 45 A HN 1.682 nan 8.150 nan 0.000 0.453 46 A N 0.772 123.644 122.820 0.086 0.000 2.408 46 A HA 0.895 5.215 4.320 0.001 0.000 0.295 46 A C -0.115 177.637 177.584 0.280 0.000 1.040 46 A CA 0.128 52.308 52.037 0.239 0.000 0.707 46 A CB 1.296 20.364 19.000 0.114 0.000 1.235 46 A HN 2.398 nan 8.150 nan 0.000 0.418 47 G N -0.120 108.904 108.800 0.374 0.000 2.506 47 G HA2 0.565 4.525 3.960 0.001 0.000 0.292 47 G HA3 0.565 4.525 3.960 0.001 0.000 0.292 47 G C -1.037 173.967 174.900 0.174 0.000 1.425 47 G CA -0.353 44.903 45.100 0.262 0.000 0.788 47 G HN 0.713 nan 8.290 nan 0.000 0.490 48 T N 0.601 115.218 114.554 0.106 0.000 2.799 48 T HA 0.663 5.013 4.350 0.001 0.000 0.286 48 T C 0.081 174.805 174.700 0.041 0.000 0.973 48 T CA 0.340 62.466 62.100 0.043 0.000 1.035 48 T CB 1.348 70.230 68.868 0.023 0.000 0.932 48 T HN 1.267 nan 8.240 nan 0.000 0.469 49 A N 2.551 125.390 122.820 0.033 0.000 2.332 49 A HA 0.664 4.985 4.320 0.001 0.000 0.300 49 A C 0.626 178.222 177.584 0.021 0.000 1.153 49 A CA -0.683 51.372 52.037 0.030 0.000 0.764 49 A CB 0.758 19.780 19.000 0.038 0.000 1.174 49 A HN 0.966 nan 8.150 nan 0.000 0.467 50 S N 1.770 117.480 115.700 0.016 0.000 3.559 50 S HA -0.089 4.381 4.470 0.001 0.000 0.369 50 S C 1.526 176.131 174.600 0.009 0.000 0.987 50 S CA 1.806 60.013 58.200 0.012 0.000 1.187 50 S CB -1.311 61.896 63.200 0.012 0.000 0.914 50 S HN 2.951 nan 8.310 nan 0.000 0.480 51 G N -0.244 108.561 108.800 0.007 0.000 2.179 51 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 51 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 51 G C -0.193 174.704 174.900 -0.004 0.000 0.977 51 G CA 0.663 45.764 45.100 0.002 0.000 0.641 51 G HN 0.696 nan 8.290 nan 0.000 0.533 52 K N 0.022 120.422 120.400 -0.001 0.000 2.206 52 K HA 0.626 4.946 4.320 0.001 0.000 0.264 52 K C -0.253 176.335 176.600 -0.020 0.000 0.967 52 K CA -1.168 55.116 56.287 -0.006 0.000 0.844 52 K CB 2.272 34.778 32.500 0.009 0.000 1.099 52 K HN 0.180 nan 8.250 nan 0.000 0.441 53 L N 3.442 124.629 121.223 -0.060 0.000 2.360 53 L HA 0.179 4.519 4.340 0.001 0.000 0.276 53 L C -0.431 176.415 176.870 -0.041 0.000 1.121 53 L CA 0.741 55.501 54.840 -0.134 0.000 0.845 53 L CB 0.177 42.063 42.059 -0.288 0.000 1.143 53 L HN 0.329 nan 8.230 nan 0.000 0.452 54 K N 4.344 124.769 120.400 0.043 0.000 2.435 54 K HA 0.501 4.821 4.320 0.001 0.000 0.251 54 K C -1.318 175.427 176.600 0.243 0.000 0.954 54 K CA -0.680 55.687 56.287 0.134 0.000 0.820 54 K CB 2.264 34.833 32.500 0.116 0.000 1.292 54 K HN 0.594 nan 8.250 nan 0.000 0.436 55 E N 0.514 120.871 120.200 0.262 0.000 2.272 55 E HA 0.633 4.983 4.350 0.001 0.000 0.269 55 E C -1.669 175.079 176.600 0.247 0.000 0.877 55 E CA -0.737 55.833 56.400 0.283 0.000 0.755 55 E CB 1.920 31.833 29.700 0.355 0.000 1.192 55 E HN 0.648 nan 8.360 nan 0.000 0.422 56 A N 4.815 127.757 122.820 0.202 0.000 2.342 56 A HA 0.697 5.018 4.320 0.001 0.000 0.323 56 A C -1.164 176.540 177.584 0.200 0.000 1.125 56 A CA -0.637 51.527 52.037 0.212 0.000 0.785 56 A CB 0.582 19.690 19.000 0.179 0.000 1.221 56 A HN 0.592 nan 8.150 nan 0.000 0.463 57 L N 1.413 122.780 121.223 0.240 0.000 2.333 57 L HA 0.613 4.953 4.340 0.001 0.000 0.269 57 L C -0.978 176.037 176.870 0.241 0.000 1.010 57 L CA -0.857 54.090 54.840 0.178 0.000 0.818 57 L CB 1.923 44.065 42.059 0.138 0.000 1.306 57 L HN 0.788 nan 8.230 nan 0.000 0.430 58 Y N 0.726 120.980 120.300 -0.076 0.000 2.406 58 Y HA 0.543 5.093 4.550 0.001 0.000 0.340 58 Y C -1.191 174.515 175.900 -0.323 0.000 0.975 58 Y CA -0.663 57.247 58.100 -0.316 0.000 1.056 58 Y CB 1.371 39.657 38.460 -0.290 0.000 1.210 58 Y HN 0.517 nan 8.280 nan 0.000 0.448 59 H N 4.757 123.109 119.070 -1.197 0.000 2.637 59 H HA 0.504 5.060 4.556 0.000 0.000 0.363 59 H C -1.950 172.562 175.328 -1.361 0.000 1.131 59 H CA -0.754 54.620 56.048 -1.122 0.000 1.183 59 H CB 1.839 30.807 29.762 -1.324 0.000 1.637 59 H HN 0.625 nan 8.280 nan 0.000 0.531 60 Y N 1.691 121.304 120.300 -1.146 0.000 2.401 60 Y HA 0.208 4.758 4.550 0.001 0.000 0.330 60 Y C -1.528 173.753 175.900 -1.032 0.000 1.071 60 Y CA -0.971 56.574 58.100 -0.926 0.000 1.049 60 Y CB 1.548 39.585 38.460 -0.705 0.000 1.239 60 Y HN 0.640 nan 8.280 nan 0.000 0.437 61 D N 8.420 128.066 120.400 -1.256 0.000 2.347 61 D HA 0.270 4.910 4.640 0.001 0.000 0.235 61 D C -1.967 173.738 176.300 -0.992 0.000 1.149 61 D CA -2.263 51.144 54.000 -0.988 0.000 0.850 61 D CB 2.168 42.687 40.800 -0.468 0.000 1.061 61 D HN 0.371 nan 8.370 nan 0.000 0.487 62 P HA -0.086 nan 4.420 nan 0.000 0.226 62 P C 0.841 178.003 177.300 -0.231 0.000 1.153 62 P CA 0.568 63.448 63.100 -0.366 0.000 0.777 62 P CB 0.714 32.362 31.700 -0.086 0.000 0.794 63 K N -0.261 120.010 120.400 -0.215 0.000 2.141 63 K HA 0.037 4.357 4.320 0.001 0.000 0.202 63 K C 2.143 178.663 176.600 -0.132 0.000 1.045 63 K CA 1.849 58.063 56.287 -0.121 0.000 0.971 63 K CB -1.344 31.114 32.500 -0.071 0.000 0.795 63 K HN 0.246 nan 8.250 nan 0.000 0.459 64 T N -1.166 113.284 114.554 -0.174 0.000 3.043 64 T HA -0.002 4.349 4.350 0.001 0.000 0.263 64 T C 0.736 175.340 174.700 -0.159 0.000 1.094 64 T CA 0.336 62.357 62.100 -0.132 0.000 1.127 64 T CB 0.049 68.859 68.868 -0.097 0.000 0.905 64 T HN 0.275 nan 8.240 nan 0.000 0.490 65 Q N 0.072 119.678 119.800 -0.322 0.000 2.374 65 Q HA -0.178 4.162 4.340 0.001 0.000 0.218 65 Q C -0.495 175.370 176.000 -0.225 0.000 0.691 65 Q CA 0.894 56.506 55.803 -0.319 0.000 1.340 65 Q CB -2.230 26.502 28.738 -0.011 0.000 1.498 65 Q HN 0.690 nan 8.270 nan 0.000 0.739 66 D N 0.853 121.116 120.400 -0.228 0.000 2.458 66 D HA 0.146 4.786 4.640 0.001 0.000 0.243 66 D C -0.573 175.679 176.300 -0.079 0.000 1.146 66 D CA 1.111 55.074 54.000 -0.062 0.000 0.877 66 D CB 0.693 41.500 40.800 0.012 0.000 1.176 66 D HN 0.033 nan 8.370 nan 0.000 0.461 67 T N 4.007 118.620 114.554 0.098 0.000 2.916 67 T HA 0.618 4.969 4.350 0.001 0.000 0.298 67 T C -0.956 173.845 174.700 0.168 0.000 1.031 67 T CA -0.653 61.472 62.100 0.042 0.000 0.993 67 T CB 0.557 69.549 68.868 0.207 0.000 1.045 67 T HN 0.339 nan 8.240 nan 0.000 0.454 68 F N 0.115 120.006 119.950 -0.098 0.000 2.678 68 F HA 0.766 5.293 4.527 0.000 0.000 0.308 68 F C -2.030 173.745 175.800 -0.042 0.000 1.118 68 F CA -1.648 56.353 58.000 0.003 0.000 0.959 68 F CB 0.867 39.858 39.000 -0.015 0.000 1.305 68 F HN 0.432 nan 8.300 nan 0.000 0.443 69 Y N 0.338 120.827 120.300 0.314 0.000 2.487 69 Y HA 0.660 5.211 4.550 0.001 0.000 0.337 69 Y C -0.790 175.283 175.900 0.289 0.000 1.076 69 Y CA -0.517 57.751 58.100 0.280 0.000 1.115 69 Y CB 2.133 40.738 38.460 0.241 0.000 1.235 69 Y HN 0.665 nan 8.280 nan 0.000 0.468 70 D N 0.122 120.781 120.400 0.432 0.000 2.661 70 D HA 0.707 5.347 4.640 0.001 0.000 0.228 70 D C -1.569 174.931 176.300 0.333 0.000 1.183 70 D CA -0.489 53.729 54.000 0.364 0.000 0.844 70 D CB 2.512 43.506 40.800 0.324 0.000 1.555 70 D HN 0.171 nan 8.370 nan 0.000 0.453 71 V N 0.535 120.636 119.914 0.312 0.000 2.789 71 V HA 0.805 4.925 4.120 0.001 0.000 0.311 71 V C -0.658 175.612 176.094 0.293 0.000 1.073 71 V CA -0.645 61.818 62.300 0.271 0.000 0.921 71 V CB 2.006 33.947 31.823 0.196 0.000 1.009 71 V HN 0.624 nan 8.190 nan 0.000 0.426 72 S N 1.570 117.437 115.700 0.279 0.000 2.546 72 S HA 0.468 4.939 4.470 0.001 0.000 0.274 72 S C -0.883 173.821 174.600 0.172 0.000 1.121 72 S CA -0.723 57.623 58.200 0.242 0.000 0.887 72 S CB 2.149 65.520 63.200 0.285 0.000 1.094 72 S HN 0.865 nan 8.310 nan 0.000 0.474 73 E N 2.155 122.425 120.200 0.116 0.000 2.130 73 E HA 0.334 4.685 4.350 0.001 0.000 0.284 73 E C -1.148 175.489 176.600 0.063 0.000 1.018 73 E CA -0.616 55.829 56.400 0.076 0.000 0.817 73 E CB 0.368 30.096 29.700 0.047 0.000 1.078 73 E HN 0.320 nan 8.360 nan 0.000 0.396 74 L N 4.055 125.313 121.223 0.057 0.000 2.380 74 L HA 0.145 4.485 4.340 0.001 0.000 0.273 74 L C 0.233 177.129 176.870 0.043 0.000 1.138 74 L CA 0.553 55.429 54.840 0.060 0.000 0.832 74 L CB 1.170 43.246 42.059 0.028 0.000 1.124 74 L HN 0.594 nan 8.230 nan 0.000 0.454 75 Q N 1.360 121.200 119.800 0.067 0.000 2.274 75 Q HA 0.555 4.896 4.340 0.001 0.000 0.260 75 Q C -1.084 174.981 176.000 0.108 0.000 0.974 75 Q CA -0.846 54.987 55.803 0.051 0.000 0.876 75 Q CB 2.372 31.107 28.738 -0.006 0.000 1.297 75 Q HN 0.343 nan 8.270 nan 0.000 0.446 76 V N 3.090 123.049 119.914 0.076 0.000 2.432 76 V HA 0.051 4.171 4.120 0.001 0.000 0.275 76 V C 0.526 176.563 176.094 -0.095 0.000 1.043 76 V CA -0.143 62.169 62.300 0.021 0.000 0.925 76 V CB 1.185 33.041 31.823 0.054 0.000 0.985 76 V HN 0.814 nan 8.190 nan 0.000 0.466 77 E N 2.570 122.645 120.200 -0.209 0.000 2.166 77 E HA 0.127 4.477 4.350 0.001 0.000 0.192 77 E C 0.707 177.205 176.600 -0.170 0.000 0.967 77 E CA 0.804 57.099 56.400 -0.174 0.000 0.840 77 E CB 0.556 30.148 29.700 -0.179 0.000 0.795 77 E HN 0.822 nan 8.360 nan 0.000 0.470 78 S N -0.608 114.943 115.700 -0.248 0.000 2.636 78 S HA 0.326 4.796 4.470 0.001 0.000 0.266 78 S C -0.964 173.501 174.600 -0.225 0.000 1.147 78 S CA -1.027 57.067 58.200 -0.177 0.000 0.815 78 S CB 1.013 64.130 63.200 -0.138 0.000 1.119 78 S HN 0.032 nan 8.310 nan 0.000 0.470 79 L N 2.195 123.365 121.223 -0.089 0.000 2.534 79 L HA 0.535 4.876 4.340 0.001 0.000 0.271 79 L C 1.381 178.206 176.870 -0.075 0.000 1.178 79 L CA 2.326 57.180 54.840 0.022 0.000 0.907 79 L CB -0.435 41.701 42.059 0.129 0.000 1.164 79 L HN 1.695 nan 8.230 nan 0.000 0.482 80 G N 3.223 111.961 108.800 -0.105 0.000 2.179 80 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 80 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 80 G C 0.353 174.841 174.900 -0.687 0.000 0.977 80 G CA 0.381 45.183 45.100 -0.497 0.000 0.641 80 G HN 0.589 nan 8.290 nan 0.000 0.533 81 K N -0.138 119.652 120.400 -1.017 0.000 2.545 81 K HA 0.616 4.936 4.320 0.001 0.000 0.252 81 K C -1.213 174.680 176.600 -1.179 0.000 0.948 81 K CA -0.643 55.136 56.287 -0.845 0.000 0.827 81 K CB 1.502 33.744 32.500 -0.430 0.000 1.128 81 K HN 0.204 nan 8.250 nan 0.000 0.429 82 Y N -0.256 119.784 120.300 -0.434 0.000 2.570 82 Y HA 0.422 4.973 4.550 0.001 0.000 0.345 82 Y C 0.238 176.022 175.900 -0.194 0.000 1.014 82 Y CA -0.979 56.915 58.100 -0.343 0.000 1.063 82 Y CB 2.352 40.524 38.460 -0.480 0.000 1.272 82 Y HN 0.297 nan 8.280 nan 0.000 0.477 83 T N 1.841 116.419 114.554 0.041 0.000 2.792 83 T HA 0.735 5.085 4.350 0.001 0.000 0.280 83 T C -0.884 173.826 174.700 0.017 0.000 0.990 83 T CA -0.724 61.401 62.100 0.042 0.000 0.960 83 T CB 0.977 69.820 68.868 -0.041 0.000 0.939 83 T HN 0.718 nan 8.240 nan 0.000 0.439 84 A N 3.939 126.721 122.820 -0.063 0.000 2.409 84 A HA 0.533 4.853 4.320 0.001 0.000 0.300 84 A C -0.064 177.530 177.584 0.017 0.000 1.273 84 A CA -0.849 51.084 52.037 -0.174 0.000 0.774 84 A CB 0.357 18.881 19.000 -0.793 0.000 1.144 84 A HN 0.735 nan 8.150 nan 0.000 0.472 85 N N 2.809 121.555 118.700 0.077 0.000 2.401 85 N HA 0.377 5.117 4.740 0.001 0.000 0.255 85 N C -0.752 174.823 175.510 0.109 0.000 1.110 85 N CA 0.348 53.437 53.050 0.066 0.000 0.949 85 N CB 0.611 39.093 38.487 -0.009 0.000 1.110 85 N HN 0.617 nan 8.380 nan 0.000 0.490 86 F N 0.753 120.817 119.950 0.190 0.000 2.397 86 F HA 0.555 5.082 4.527 0.000 0.000 0.331 86 F C 0.340 176.239 175.800 0.165 0.000 1.090 86 F CA -1.220 56.914 58.000 0.224 0.000 1.065 86 F CB 0.828 40.028 39.000 0.335 0.000 1.184 86 F HN 0.173 nan 8.300 nan 0.000 0.499 87 K N 1.926 122.537 120.400 0.352 0.000 2.324 87 K HA 0.429 4.750 4.320 0.001 0.000 0.253 87 K C -1.281 175.510 176.600 0.318 0.000 0.932 87 K CA -1.038 55.401 56.287 0.253 0.000 0.799 87 K CB 2.382 34.973 32.500 0.152 0.000 1.154 87 K HN 0.788 nan 8.250 nan 0.000 0.425 88 K N 2.712 123.283 120.400 0.285 0.000 2.276 88 K HA 0.191 4.511 4.320 0.001 0.000 0.283 88 K C -0.437 176.290 176.600 0.212 0.000 1.044 88 K CA -0.604 55.840 56.287 0.261 0.000 0.944 88 K CB 0.866 33.484 32.500 0.198 0.000 1.012 88 K HN 0.630 nan 8.250 nan 0.000 0.472 89 V N 0.355 120.412 119.914 0.239 0.000 3.078 89 V HA 0.427 4.548 4.120 0.001 0.000 0.311 89 V C -0.687 175.530 176.094 0.205 0.000 1.138 89 V CA -1.168 61.242 62.300 0.184 0.000 1.007 89 V CB 1.617 33.531 31.823 0.151 0.000 1.045 89 V HN 0.936 nan 8.190 nan 0.000 0.432 90 D N 1.463 121.939 120.400 0.127 0.000 2.414 90 D HA 0.155 4.795 4.640 0.001 0.000 0.251 90 D C 1.104 177.361 176.300 -0.073 0.000 1.252 90 D CA 0.017 54.078 54.000 0.102 0.000 0.999 90 D CB 0.599 41.443 40.800 0.073 0.000 1.093 90 D HN 0.846 nan 8.370 nan 0.000 0.515 91 K N -0.360 119.904 120.400 -0.226 0.000 2.280 91 K HA -0.144 4.176 4.320 0.001 0.000 0.202 91 K C 0.611 177.007 176.600 -0.339 0.000 1.047 91 K CA 1.192 57.096 56.287 -0.640 0.000 0.942 91 K CB -0.537 31.662 32.500 -0.502 0.000 0.739 91 K HN 0.392 nan 8.250 nan 0.000 0.457 92 N N 0.115 118.720 118.700 -0.159 0.000 2.336 92 N HA 0.082 4.822 4.740 0.001 0.000 0.189 92 N C 0.330 175.810 175.510 -0.051 0.000 1.113 92 N CA 0.211 53.207 53.050 -0.090 0.000 0.858 92 N CB 0.855 39.312 38.487 -0.049 0.000 0.970 92 N HN 0.487 nan 8.380 nan 0.000 0.471 93 G N 0.697 109.471 108.800 -0.043 0.000 2.175 93 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 93 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 93 G C -0.396 174.522 174.900 0.030 0.000 0.982 93 G CA -0.536 44.568 45.100 0.007 0.000 0.641 93 G HN 0.275 nan 8.290 nan 0.000 0.527 94 N N 0.551 119.267 118.700 0.027 0.000 2.497 94 N HA 0.328 5.068 4.740 0.001 0.000 0.268 94 N C 0.545 176.090 175.510 0.059 0.000 1.171 94 N CA 0.041 53.114 53.050 0.038 0.000 0.948 94 N CB 1.784 40.289 38.487 0.031 0.000 1.069 94 N HN 0.112 nan 8.380 nan 0.000 0.460 95 V N 3.313 123.262 119.914 0.058 0.000 2.521 95 V HA 0.022 4.143 4.120 0.001 0.000 0.286 95 V C 1.470 177.605 176.094 0.069 0.000 1.034 95 V CA 0.281 62.624 62.300 0.071 0.000 1.045 95 V CB 0.754 32.613 31.823 0.060 0.000 0.974 95 V HN 0.642 nan 8.190 nan 0.000 0.480 96 K N 3.227 123.679 120.400 0.086 0.000 2.287 96 K HA 0.284 4.604 4.320 0.001 0.000 0.199 96 K C -0.313 176.328 176.600 0.068 0.000 1.061 96 K CA 0.507 56.841 56.287 0.078 0.000 0.976 96 K CB 0.811 33.368 32.500 0.096 0.000 0.898 96 K HN 0.485 nan 8.250 nan 0.000 0.492 97 V N 1.713 121.676 119.914 0.082 0.000 2.524 97 V HA 0.366 4.486 4.120 0.001 0.000 0.297 97 V C -0.527 175.608 176.094 0.067 0.000 1.035 97 V CA -1.224 61.116 62.300 0.066 0.000 0.867 97 V CB 1.287 33.153 31.823 0.072 0.000 1.004 97 V HN 0.235 nan 8.190 nan 0.000 0.426 98 A N 4.224 127.068 122.820 0.039 0.000 2.386 98 A HA 0.568 4.888 4.320 0.001 0.000 0.246 98 A C 0.372 177.956 177.584 -0.000 0.000 1.089 98 A CA -0.146 51.908 52.037 0.028 0.000 0.790 98 A CB 0.362 19.372 19.000 0.016 0.000 1.042 98 A HN 0.814 nan 8.150 nan 0.000 0.497 99 V N 1.497 121.407 119.914 -0.006 0.000 2.720 99 V HA 0.282 4.403 4.120 0.001 0.000 0.307 99 V C 0.601 176.655 176.094 -0.067 0.000 1.071 99 V CA 1.048 63.316 62.300 -0.053 0.000 1.199 99 V CB 0.223 32.032 31.823 -0.023 0.000 0.900 99 V HN 0.999 nan 8.190 nan 0.000 0.494 100 T N 3.015 117.501 114.554 -0.113 0.000 2.923 100 T HA 0.632 4.982 4.350 0.001 0.000 0.311 100 T C -0.178 174.475 174.700 -0.078 0.000 1.183 100 T CA -0.165 61.887 62.100 -0.079 0.000 1.020 100 T CB 1.659 70.487 68.868 -0.066 0.000 1.165 100 T HN 0.996 nan 8.240 nan 0.000 0.482 101 A N 0.799 123.593 122.820 -0.044 0.000 2.565 101 A HA 0.484 4.804 4.320 0.001 0.000 0.237 101 A C 1.650 179.245 177.584 0.018 0.000 1.053 101 A CA 0.874 52.899 52.037 -0.021 0.000 0.755 101 A CB -1.095 17.890 19.000 -0.024 0.000 0.980 101 A HN 2.179 nan 8.150 nan 0.000 0.506 102 G N 1.846 110.710 108.800 0.106 0.000 2.205 102 G HA2 -0.241 3.719 3.960 0.001 0.000 0.261 102 G HA3 -0.241 3.719 3.960 0.001 0.000 0.261 102 G C 0.107 175.082 174.900 0.125 0.000 0.980 102 G CA 0.413 45.615 45.100 0.170 0.000 0.632 102 G HN 0.871 nan 8.290 nan 0.000 0.533 103 N N 0.755 119.450 118.700 -0.008 0.000 2.678 103 N HA 0.604 5.344 4.740 0.001 0.000 0.231 103 N C -0.538 174.806 175.510 -0.276 0.000 1.038 103 N CA -0.164 52.712 53.050 -0.291 0.000 0.932 103 N CB 0.379 38.425 38.487 -0.735 0.000 1.176 103 N HN 0.721 nan 8.380 nan 0.000 0.511 104 Y N -0.190 120.193 120.300 0.139 0.000 2.638 104 Y HA 0.651 5.201 4.550 -0.000 0.000 0.335 104 Y C -1.489 174.781 175.900 0.616 0.000 1.155 104 Y CA -1.686 56.598 58.100 0.307 0.000 1.046 104 Y CB 0.657 39.162 38.460 0.074 0.000 1.303 104 Y HN 0.245 nan 8.280 nan 0.000 0.460 105 Y N -0.590 120.014 120.300 0.507 0.000 2.524 105 Y HA 0.833 5.383 4.550 0.000 0.000 0.344 105 Y C -0.302 175.880 175.900 0.470 0.000 1.012 105 Y CA -1.002 57.300 58.100 0.336 0.000 1.068 105 Y CB 1.473 40.065 38.460 0.221 0.000 1.249 105 Y HN 0.872 nan 8.280 nan 0.000 0.468 106 T N 0.732 115.592 114.554 0.511 0.000 2.934 106 T HA 0.755 5.105 4.350 0.001 0.000 0.283 106 T C -0.922 174.106 174.700 0.546 0.000 1.005 106 T CA -0.511 61.833 62.100 0.407 0.000 1.041 106 T CB 1.077 70.144 68.868 0.331 0.000 1.042 106 T HN 0.995 nan 8.240 nan 0.000 0.505 107 F N -1.442 118.700 119.950 0.321 0.000 2.665 107 F HA 0.699 5.226 4.527 0.001 0.000 0.308 107 F C -1.320 174.611 175.800 0.218 0.000 1.112 107 F CA -0.930 57.242 58.000 0.287 0.000 0.972 107 F CB 1.332 40.526 39.000 0.323 0.000 1.295 107 F HN 0.628 nan 8.300 nan 0.000 0.440 108 T N 2.918 117.610 114.554 0.230 0.000 2.841 108 T HA 0.520 4.870 4.350 0.001 0.000 0.285 108 T C -1.042 173.689 174.700 0.052 0.000 0.991 108 T CA -0.666 61.438 62.100 0.007 0.000 0.966 108 T CB 1.742 70.626 68.868 0.025 0.000 0.962 108 T HN 0.596 nan 8.240 nan 0.000 0.438 109 V N 5.444 125.235 119.914 -0.206 0.000 2.339 109 V HA 0.170 4.291 4.120 0.001 0.000 0.261 109 V C 1.106 177.040 176.094 -0.267 0.000 1.058 109 V CA -0.113 61.975 62.300 -0.354 0.000 0.897 109 V CB 0.299 31.568 31.823 -0.925 0.000 1.052 109 V HN 0.959 nan 8.190 nan 0.000 0.480 110 M N 3.863 123.434 119.600 -0.049 0.000 2.388 110 M HA 0.139 4.620 4.480 0.001 0.000 0.265 110 M C 0.189 176.555 176.300 0.111 0.000 1.088 110 M CA 1.429 56.755 55.300 0.044 0.000 1.134 110 M CB 0.243 32.930 32.600 0.144 0.000 1.384 110 M HN 0.632 nan 8.290 nan 0.000 0.447 111 Y N -0.391 119.900 120.300 -0.014 0.000 2.480 111 Y HA 0.616 5.166 4.550 0.000 0.000 0.329 111 Y C -1.916 174.015 175.900 0.052 0.000 1.127 111 Y CA -1.415 56.703 58.100 0.030 0.000 1.037 111 Y CB 1.235 39.708 38.460 0.021 0.000 1.320 111 Y HN -0.080 nan 8.280 nan 0.000 0.446 112 A N 4.315 126.619 122.820 -0.861 0.000 2.574 112 A HA 0.724 5.044 4.320 0.001 0.000 0.297 112 A C -1.775 175.472 177.584 -0.561 0.000 1.062 112 A CA -0.205 51.554 52.037 -0.462 0.000 0.686 112 A CB 1.534 20.595 19.000 0.101 0.000 1.285 112 A HN 0.834 nan 8.150 nan 0.000 0.403 113 D N -0.735 119.587 120.400 -0.130 0.000 2.837 113 D HA 0.357 4.997 4.640 0.001 0.000 0.294 113 D C -0.128 176.293 176.300 0.201 0.000 1.158 113 D CA -0.253 53.773 54.000 0.043 0.000 1.073 113 D CB 0.114 40.984 40.800 0.116 0.000 1.419 113 D HN 0.209 nan 8.370 nan 0.000 0.584 114 D N -0.703 119.782 120.400 0.141 0.000 2.219 114 D HA -0.056 4.585 4.640 0.001 0.000 0.205 114 D C 0.928 177.281 176.300 0.087 0.000 0.970 114 D CA 1.177 55.236 54.000 0.097 0.000 0.851 114 D CB 0.141 40.963 40.800 0.037 0.000 0.943 114 D HN 0.237 nan 8.370 nan 0.000 0.488 115 S N -0.715 115.089 115.700 0.172 0.000 2.520 115 S HA 0.074 4.544 4.470 0.001 0.000 0.219 115 S C 0.693 175.524 174.600 0.385 0.000 1.028 115 S CA -0.371 57.923 58.200 0.157 0.000 0.921 115 S CB 0.950 64.215 63.200 0.108 0.000 0.844 115 S HN 0.259 nan 8.310 nan 0.000 0.495 116 S N 0.444 116.449 115.700 0.510 0.000 2.579 116 S HA 0.924 5.394 4.470 0.001 0.000 0.272 116 S C -0.989 173.782 174.600 0.285 0.000 1.141 116 S CA -0.580 57.888 58.200 0.446 0.000 0.843 116 S CB 2.048 65.427 63.200 0.298 0.000 1.122 116 S HN 0.419 nan 8.310 nan 0.000 0.468 117 A N 0.361 123.235 122.820 0.091 0.000 2.612 117 A HA 0.799 5.119 4.320 0.001 0.000 0.293 117 A C -2.060 175.568 177.584 0.074 0.000 1.075 117 A CA -0.695 51.330 52.037 -0.020 0.000 0.680 117 A CB 1.478 20.217 19.000 -0.434 0.000 1.279 117 A HN 1.543 nan 8.150 nan 0.000 0.411 118 L N 1.764 123.067 121.223 0.133 0.000 2.376 118 L HA 0.859 5.200 4.340 0.001 0.000 0.275 118 L C -0.984 175.972 176.870 0.143 0.000 0.987 118 L CA -0.480 54.457 54.840 0.161 0.000 0.828 118 L CB 1.292 43.463 42.059 0.187 0.000 1.249 118 L HN 0.854 nan 8.230 nan 0.000 0.409 119 I N 1.367 122.043 120.570 0.176 0.000 2.846 119 I HA 0.603 4.773 4.170 0.001 0.000 0.307 119 I C -0.985 175.305 176.117 0.288 0.000 1.053 119 I CA -0.326 61.082 61.300 0.181 0.000 1.050 119 I CB 1.847 39.903 38.000 0.093 0.000 1.239 119 I HN 0.684 nan 8.210 nan 0.000 0.439 120 H N 2.192 121.348 119.070 0.144 0.000 2.492 120 H HA 0.674 5.230 4.556 0.001 0.000 0.345 120 H C -1.531 173.824 175.328 0.044 0.000 1.136 120 H CA -0.348 55.677 56.048 -0.039 0.000 1.202 120 H CB 1.965 31.655 29.762 -0.120 0.000 1.524 120 H HN 0.875 nan 8.280 nan 0.000 0.506 121 T N 3.412 117.563 114.554 -0.672 0.000 2.909 121 T HA 0.347 4.697 4.350 0.001 0.000 0.299 121 T C -1.476 172.900 174.700 -0.541 0.000 1.073 121 T CA -0.508 61.401 62.100 -0.318 0.000 0.999 121 T CB 0.467 69.288 68.868 -0.080 0.000 1.098 121 T HN 0.681 nan 8.240 nan 0.000 0.477 122 c N 6.650 125.163 118.600 -0.145 0.000 2.316 122 c HA 0.786 5.356 4.570 0.001 0.000 0.324 122 c C -0.573 173.458 174.090 -0.099 0.000 1.226 122 c CA -0.897 55.351 56.329 -0.135 0.000 1.450 122 c CB -0.886 41.644 42.510 0.032 0.000 2.123 122 c HN 0.913 nan 8.230 nan 0.000 0.454 123 L N 7.502 128.601 121.223 -0.207 0.000 2.276 123 L HA 0.564 4.904 4.340 0.001 0.000 0.286 123 L C -0.355 176.308 176.870 -0.344 0.000 1.061 123 L CA 0.547 55.300 54.840 -0.146 0.000 0.807 123 L CB 0.391 42.358 42.059 -0.153 0.000 1.177 123 L HN 0.665 nan 8.230 nan 0.000 0.429 124 H N 5.430 124.391 119.070 -0.181 0.000 2.551 124 H HA 0.331 4.887 4.556 -0.000 0.000 0.321 124 H C -0.900 174.406 175.328 -0.035 0.000 1.028 124 H CA -0.616 55.293 56.048 -0.231 0.000 1.215 124 H CB 1.522 30.909 29.762 -0.626 0.000 1.414 124 H HN 0.521 nan 8.280 nan 0.000 0.480 125 K N 3.014 123.479 120.400 0.109 0.000 2.616 125 K HA 0.344 4.664 4.320 0.001 0.000 0.241 125 K C 0.640 177.288 176.600 0.079 0.000 0.961 125 K CA -0.054 56.329 56.287 0.161 0.000 0.942 125 K CB 0.858 33.459 32.500 0.168 0.000 1.153 125 K HN 0.888 nan 8.250 nan 0.000 0.452 126 G N 3.889 112.729 108.800 0.068 0.000 2.634 126 G HA2 -0.437 3.523 3.960 0.001 0.000 0.309 126 G HA3 -0.437 3.523 3.960 0.001 0.000 0.309 126 G C 0.267 175.192 174.900 0.042 0.000 1.265 126 G CA 0.749 45.874 45.100 0.043 0.000 0.998 126 G HN 0.832 nan 8.290 nan 0.000 0.551 127 N N 0.947 119.662 118.700 0.025 0.000 2.314 127 N HA 0.135 4.875 4.740 0.001 0.000 0.200 127 N C 0.600 176.116 175.510 0.010 0.000 1.135 127 N CA 0.977 54.040 53.050 0.021 0.000 0.835 127 N CB 0.326 38.821 38.487 0.014 0.000 0.989 127 N HN 0.853 nan 8.380 nan 0.000 0.478 128 K N 0.616 121.018 120.400 0.004 0.000 2.295 128 K HA 0.387 4.707 4.320 0.001 0.000 0.270 128 K C -0.116 176.471 176.600 -0.022 0.000 1.011 128 K CA -0.489 55.788 56.287 -0.017 0.000 0.953 128 K CB 0.574 33.055 32.500 -0.032 0.000 0.956 128 K HN 0.223 nan 8.250 nan 0.000 0.477 129 A N 2.395 125.195 122.820 -0.033 0.000 2.462 129 A HA 0.401 4.721 4.320 0.001 0.000 0.243 129 A C -0.256 177.277 177.584 -0.085 0.000 1.076 129 A CA 0.077 52.088 52.037 -0.042 0.000 0.773 129 A CB 0.290 19.267 19.000 -0.038 0.000 1.010 129 A HN 0.808 nan 8.150 nan 0.000 0.493 130 A N 1.271 124.022 122.820 -0.116 0.000 2.295 130 A HA 0.827 5.148 4.320 0.001 0.000 0.318 130 A C 0.418 177.908 177.584 -0.155 0.000 1.134 130 A CA 0.094 52.002 52.037 -0.216 0.000 0.827 130 A CB 1.005 19.745 19.000 -0.433 0.000 1.136 130 A HN 2.082 nan 8.150 nan 0.000 0.493 131 G N 0.207 108.905 108.800 -0.170 0.000 2.718 131 G HA2 0.524 4.484 3.960 0.001 0.000 0.295 131 G HA3 0.524 4.484 3.960 0.001 0.000 0.295 131 G C -1.481 173.329 174.900 -0.150 0.000 1.421 131 G CA -0.719 44.309 45.100 -0.120 0.000 0.902 131 G HN 0.640 nan 8.290 nan 0.000 0.501 132 D N 0.112 120.449 120.400 -0.105 0.000 2.389 132 D HA 0.279 4.920 4.640 0.001 0.000 0.247 132 D C -0.634 175.503 176.300 -0.272 0.000 1.128 132 D CA 0.400 54.291 54.000 -0.182 0.000 0.884 132 D CB 2.526 43.318 40.800 -0.013 0.000 1.194 132 D HN 0.166 nan 8.370 nan 0.000 0.441 133 L N 3.519 124.460 121.223 -0.470 0.000 2.406 133 L HA 0.312 4.653 4.340 0.001 0.000 0.272 133 L C -1.744 174.903 176.870 -0.370 0.000 0.980 133 L CA -0.644 54.011 54.840 -0.307 0.000 0.831 133 L CB 1.288 43.203 42.059 -0.239 0.000 1.253 133 L HN 0.208 nan 8.230 nan 0.000 0.406 134 Y N 3.547 123.818 120.300 -0.048 0.000 2.387 134 Y HA 0.816 5.366 4.550 -0.000 0.000 0.330 134 Y C 0.373 176.373 175.900 0.166 0.000 1.133 134 Y CA -0.294 57.857 58.100 0.084 0.000 1.152 134 Y CB 2.035 40.588 38.460 0.155 0.000 1.215 134 Y HN 0.751 nan 8.280 nan 0.000 0.466 135 A N 1.941 125.002 122.820 0.401 0.000 2.398 135 A HA 0.702 5.022 4.320 0.001 0.000 0.301 135 A C -1.599 176.195 177.584 0.350 0.000 1.041 135 A CA -0.718 51.540 52.037 0.367 0.000 0.711 135 A CB 0.932 20.035 19.000 0.172 0.000 1.240 135 A HN 0.501 nan 8.150 nan 0.000 0.420 136 V N 3.618 123.757 119.914 0.375 0.000 2.432 136 V HA 0.380 4.500 4.120 0.001 0.000 0.275 136 V C -0.024 176.185 176.094 0.193 0.000 1.043 136 V CA 0.012 62.449 62.300 0.228 0.000 0.925 136 V CB 0.794 32.736 31.823 0.198 0.000 0.985 136 V HN 0.721 nan 8.190 nan 0.000 0.466 137 L N 4.820 126.118 121.223 0.126 0.000 2.330 137 L HA 0.689 5.030 4.340 0.001 0.000 0.271 137 L C -0.066 176.982 176.870 0.296 0.000 1.013 137 L CA -0.544 54.392 54.840 0.161 0.000 0.816 137 L CB 1.793 43.813 42.059 -0.065 0.000 1.287 137 L HN 0.581 nan 8.230 nan 0.000 0.435 138 N N 0.242 119.199 118.700 0.428 0.000 2.329 138 N HA 0.302 5.042 4.740 0.001 0.000 0.282 138 N C 0.070 175.826 175.510 0.410 0.000 1.198 138 N CA -0.625 52.687 53.050 0.436 0.000 0.790 138 N CB 2.552 41.191 38.487 0.254 0.000 1.579 138 N HN 0.503 nan 8.380 nan 0.000 0.475 139 R N 0.431 121.031 120.500 0.166 0.000 2.189 139 R HA 0.021 4.362 4.340 0.001 0.000 0.223 139 R C 0.223 176.610 176.300 0.146 0.000 1.092 139 R CA 0.647 56.704 56.100 -0.072 0.000 0.989 139 R CB -0.779 29.364 30.300 -0.263 0.000 0.876 139 R HN 0.476 nan 8.270 nan 0.000 0.457 140 N N 1.513 120.297 118.700 0.140 0.000 2.444 140 N HA 0.012 4.752 4.740 0.001 0.000 0.262 140 N C 0.734 176.232 175.510 -0.020 0.000 0.974 140 N CA -0.094 52.986 53.050 0.049 0.000 0.933 140 N CB 1.480 39.977 38.487 0.017 0.000 1.137 140 N HN 0.065 nan 8.380 nan 0.000 0.498 141 K N 2.064 122.249 120.400 -0.358 0.000 2.280 141 K HA -0.064 4.256 4.320 0.001 0.000 0.202 141 K C -0.212 176.289 176.600 -0.164 0.000 1.047 141 K CA 1.282 57.241 56.287 -0.547 0.000 0.942 141 K CB 0.276 32.119 32.500 -1.094 0.000 0.739 141 K HN 0.340 nan 8.250 nan 0.000 0.457 142 D N 0.907 121.249 120.400 -0.097 0.000 2.369 142 D HA 0.122 4.762 4.640 0.001 0.000 0.211 142 D C -0.138 176.169 176.300 0.012 0.000 1.077 142 D CA 0.127 54.111 54.000 -0.026 0.000 0.842 142 D CB 0.640 41.422 40.800 -0.031 0.000 0.947 142 D HN 0.362 nan 8.370 nan 0.000 0.509 143 A N 1.105 123.941 122.820 0.026 0.000 2.454 143 A HA 0.519 4.840 4.320 0.001 0.000 0.260 143 A C 0.602 178.221 177.584 0.059 0.000 1.106 143 A CA -0.323 51.739 52.037 0.043 0.000 0.780 143 A CB 0.390 19.424 19.000 0.057 0.000 1.044 143 A HN 0.148 nan 8.150 nan 0.000 0.498 144 A N 2.372 125.220 122.820 0.047 0.000 2.445 144 A HA 0.541 4.861 4.320 0.001 0.000 0.242 144 A C 0.927 178.523 177.584 0.021 0.000 1.075 144 A CA 0.211 52.280 52.037 0.052 0.000 0.777 144 A CB -0.126 18.898 19.000 0.040 0.000 1.013 144 A HN 2.172 nan 8.150 nan 0.000 0.493 145 A N 2.096 124.914 122.820 -0.003 0.000 2.524 145 A HA 0.501 4.821 4.320 0.001 0.000 0.250 145 A C 0.958 178.432 177.584 -0.184 0.000 1.078 145 A CA 0.403 52.353 52.037 -0.145 0.000 0.761 145 A CB -0.509 18.236 19.000 -0.424 0.000 1.012 145 A HN 1.591 nan 8.150 nan 0.000 0.500 146 G N 0.798 109.513 108.800 -0.142 0.000 2.543 146 G HA2 0.380 4.340 3.960 0.001 0.000 0.290 146 G HA3 0.380 4.340 3.960 0.001 0.000 0.290 146 G C 0.222 175.013 174.900 -0.182 0.000 1.310 146 G CA -0.199 44.828 45.100 -0.121 0.000 1.025 146 G HN 0.613 nan 8.290 nan 0.000 0.502 147 D N -0.558 119.760 120.400 -0.137 0.000 2.144 147 D HA -0.064 4.576 4.640 0.001 0.000 0.200 147 D C 2.349 178.530 176.300 -0.198 0.000 0.978 147 D CA 0.876 54.782 54.000 -0.156 0.000 0.833 147 D CB 0.158 40.897 40.800 -0.101 0.000 0.961 147 D HN 0.395 nan 8.370 nan 0.000 0.470 148 K N 0.378 120.672 120.400 -0.177 0.000 2.002 148 K HA -0.086 4.234 4.320 0.001 0.000 0.209 148 K C 2.118 178.392 176.600 -0.543 0.000 1.048 148 K CA 0.669 56.786 56.287 -0.282 0.000 0.930 148 K CB -0.337 32.102 32.500 -0.102 0.000 0.714 148 K HN -0.020 nan 8.250 nan 0.000 0.438 149 V N 1.805 121.478 119.914 -0.402 0.000 2.548 149 V HA -0.185 3.936 4.120 0.001 0.000 0.249 149 V C 1.815 177.650 176.094 -0.431 0.000 1.055 149 V CA 1.608 63.658 62.300 -0.416 0.000 1.065 149 V CB -0.174 31.555 31.823 -0.157 0.000 0.681 149 V HN 0.257 nan 8.190 nan 0.000 0.462 150 K N -0.262 119.863 120.400 -0.460 0.000 2.097 150 K HA -0.108 4.212 4.320 0.001 0.000 0.205 150 K C 2.316 178.723 176.600 -0.321 0.000 1.050 150 K CA 1.619 57.602 56.287 -0.505 0.000 0.938 150 K CB -0.266 31.920 32.500 -0.524 0.000 0.718 150 K HN 0.428 nan 8.250 nan 0.000 0.442 151 S N 0.966 116.496 115.700 -0.284 0.000 2.382 151 S HA -0.136 4.334 4.470 0.001 0.000 0.228 151 S C 2.098 176.571 174.600 -0.212 0.000 1.027 151 S CA 1.196 59.268 58.200 -0.212 0.000 0.991 151 S CB -0.162 62.925 63.200 -0.189 0.000 0.823 151 S HN 0.426 nan 8.310 nan 0.000 0.469 152 A N 1.101 123.736 122.820 -0.307 0.000 1.933 152 A HA -0.036 4.285 4.320 0.001 0.000 0.218 152 A C 2.306 179.812 177.584 -0.129 0.000 1.175 152 A CA 1.343 53.244 52.037 -0.227 0.000 0.628 152 A CB -0.837 17.970 19.000 -0.322 0.000 0.814 152 A HN 0.341 nan 8.150 nan 0.000 0.444 153 V N -0.361 119.451 119.914 -0.170 0.000 2.287 153 V HA -0.238 3.882 4.120 0.001 0.000 0.248 153 V C 2.833 178.885 176.094 -0.070 0.000 1.053 153 V CA 2.377 64.605 62.300 -0.120 0.000 1.027 153 V CB -0.852 30.844 31.823 -0.211 0.000 0.646 153 V HN 0.680 nan 8.190 nan 0.000 0.447 154 S N -0.038 115.613 115.700 -0.082 0.000 2.370 154 S HA -0.192 4.279 4.470 0.001 0.000 0.226 154 S C 2.070 176.646 174.600 -0.040 0.000 1.033 154 S CA 1.624 59.795 58.200 -0.049 0.000 1.011 154 S CB -0.359 62.808 63.200 -0.055 0.000 0.852 154 S HN 0.623 nan 8.310 nan 0.000 0.457 155 A N 0.659 123.450 122.820 -0.049 0.000 2.067 155 A HA 0.346 4.666 4.320 0.001 0.000 0.219 155 A C 2.131 179.707 177.584 -0.013 0.000 1.158 155 A CA 1.426 53.447 52.037 -0.028 0.000 0.661 155 A CB -0.868 18.115 19.000 -0.028 0.000 0.801 155 A HN 0.754 nan 8.150 nan 0.000 0.452 156 A N -1.447 121.362 122.820 -0.018 0.000 2.259 156 A HA 0.352 4.672 4.320 0.001 0.000 0.208 156 A C 1.042 178.611 177.584 -0.025 0.000 1.201 156 A CA 1.045 53.074 52.037 -0.014 0.000 0.824 156 A CB -0.898 18.085 19.000 -0.028 0.000 0.838 156 A HN 0.816 nan 8.150 nan 0.000 0.485 157 T N -0.611 113.931 114.554 -0.019 0.000 3.970 157 T HA -0.154 4.196 4.350 0.001 0.000 0.361 157 T C -0.104 174.585 174.700 -0.019 0.000 0.758 157 T CA 1.213 63.306 62.100 -0.012 0.000 1.940 157 T CB -2.161 66.705 68.868 -0.003 0.000 1.821 157 T HN 0.439 nan 8.240 nan 0.000 0.818 158 L N -0.081 121.130 121.223 -0.019 0.000 2.301 158 L HA 0.619 4.959 4.340 0.001 0.000 0.264 158 L C 0.329 177.241 176.870 0.069 0.000 1.016 158 L CA -1.089 53.758 54.840 0.013 0.000 0.821 158 L CB 1.830 43.889 42.059 0.002 0.000 1.346 158 L HN 0.107 nan 8.230 nan 0.000 0.429 159 E N 0.538 120.809 120.200 0.118 0.000 2.113 159 E HA 0.125 4.476 4.350 0.001 0.000 0.273 159 E C -0.105 176.626 176.600 0.219 0.000 0.924 159 E CA -0.404 56.069 56.400 0.121 0.000 0.764 159 E CB 1.532 31.274 29.700 0.070 0.000 1.104 159 E HN 0.408 nan 8.360 nan 0.000 0.406 160 F N 3.135 123.078 119.950 -0.012 0.000 2.202 160 F HA -0.221 4.306 4.527 0.000 0.000 0.301 160 F C 2.203 178.031 175.800 0.046 0.000 1.082 160 F CA 1.829 59.759 58.000 -0.117 0.000 1.313 160 F CB -0.050 38.795 39.000 -0.258 0.000 1.024 160 F HN 0.468 nan 8.300 nan 0.000 0.495 161 S N -0.487 115.198 115.700 -0.025 0.000 2.440 161 S HA -0.191 4.279 4.470 0.001 0.000 0.238 161 S C 1.871 176.409 174.600 -0.105 0.000 1.010 161 S CA 0.930 59.073 58.200 -0.094 0.000 0.972 161 S CB -0.511 62.680 63.200 -0.015 0.000 0.774 161 S HN 0.343 nan 8.310 nan 0.000 0.501 162 K N 0.320 120.708 120.400 -0.020 0.000 2.365 162 K HA 0.240 4.560 4.320 0.001 0.000 0.197 162 K C -0.143 176.394 176.600 -0.105 0.000 1.042 162 K CA -0.030 56.229 56.287 -0.047 0.000 0.987 162 K CB -0.356 32.127 32.500 -0.029 0.000 0.779 162 K HN 0.422 nan 8.250 nan 0.000 0.484 163 F N 1.552 121.279 119.950 -0.371 0.000 2.518 163 F HA 0.047 4.575 4.527 0.000 0.000 0.359 163 F C 1.103 176.622 175.800 -0.468 0.000 1.118 163 F CA -0.503 57.248 58.000 -0.415 0.000 1.287 163 F CB 0.278 38.990 39.000 -0.479 0.000 1.132 163 F HN -0.189 nan 8.300 nan 0.000 0.587 164 I N 2.305 122.622 120.570 -0.422 0.000 2.331 164 I HA 0.104 4.274 4.170 0.001 0.000 0.292 164 I C 0.389 176.320 176.117 -0.310 0.000 0.998 164 I CA -0.312 60.714 61.300 -0.456 0.000 1.267 164 I CB 0.982 38.552 38.000 -0.716 0.000 1.386 164 I HN 0.442 nan 8.210 nan 0.000 0.476 165 S N 3.648 119.280 115.700 -0.113 0.000 2.580 165 S HA 0.203 4.673 4.470 0.001 0.000 0.274 165 S C 1.225 175.897 174.600 0.119 0.000 1.329 165 S CA -0.190 58.029 58.200 0.031 0.000 1.036 165 S CB 0.613 63.835 63.200 0.035 0.000 0.919 165 S HN 0.775 nan 8.310 nan 0.000 0.515 166 T N 1.172 115.847 114.554 0.202 0.000 3.086 166 T HA 0.127 4.477 4.350 0.001 0.000 0.250 166 T C 1.347 176.141 174.700 0.158 0.000 1.074 166 T CA 0.171 62.406 62.100 0.224 0.000 0.988 166 T CB -0.192 68.844 68.868 0.280 0.000 0.988 166 T HN 0.789 nan 8.240 nan 0.000 0.530 167 K N 1.482 121.956 120.400 0.123 0.000 2.365 167 K HA -0.023 4.298 4.320 0.001 0.000 0.199 167 K C 0.791 177.433 176.600 0.069 0.000 1.045 167 K CA 1.063 57.407 56.287 0.094 0.000 0.962 167 K CB -0.144 32.403 32.500 0.079 0.000 0.759 167 K HN 0.355 nan 8.250 nan 0.000 0.469 168 E N 0.833 121.072 120.200 0.065 0.000 2.451 168 E HA 0.093 4.443 4.350 0.001 0.000 0.194 168 E C -0.144 176.483 176.600 0.044 0.000 1.027 168 E CA -0.002 56.425 56.400 0.046 0.000 0.914 168 E CB 0.380 30.102 29.700 0.037 0.000 1.054 168 E HN 0.451 nan 8.360 nan 0.000 0.461 169 N N 0.809 119.542 118.700 0.055 0.000 2.230 169 N HA 0.066 4.806 4.740 0.001 0.000 0.202 169 N C -0.367 175.164 175.510 0.034 0.000 1.119 169 N CA -0.238 52.840 53.050 0.047 0.000 0.851 169 N CB 0.251 38.775 38.487 0.062 0.000 0.990 169 N HN -0.016 nan 8.380 nan 0.000 0.497 170 N N -0.054 118.660 118.700 0.023 0.000 2.693 170 N HA -0.170 4.571 4.740 0.001 0.000 0.249 170 N C -1.108 174.378 175.510 -0.040 0.000 1.119 170 N CA 0.520 53.570 53.050 -0.001 0.000 0.717 170 N CB -1.836 36.652 38.487 0.001 0.000 1.071 170 N HN 0.317 nan 8.380 nan 0.000 0.555 171 c N 0.496 119.065 118.600 -0.051 0.000 2.593 171 c HA 0.687 5.258 4.570 0.001 0.000 0.409 171 c C 1.190 175.051 174.090 -0.382 0.000 1.304 171 c CA -0.521 55.673 56.329 -0.224 0.000 2.007 171 c CB -0.045 42.313 42.510 -0.254 0.000 2.614 171 c HN 0.509 nan 8.230 nan 0.000 0.585 172 A N 3.055 125.557 122.820 -0.530 0.000 2.343 172 A HA 0.801 5.121 4.320 0.001 0.000 0.316 172 A C -1.357 175.886 177.584 -0.568 0.000 1.104 172 A CA -0.367 51.431 52.037 -0.398 0.000 0.768 172 A CB 0.583 19.446 19.000 -0.229 0.000 1.213 172 A HN 0.810 nan 8.150 nan 0.000 0.456 173 Y N 0.391 120.624 120.300 -0.113 0.000 2.468 173 Y HA 0.449 4.999 4.550 0.000 0.000 0.342 173 Y C 0.053 175.850 175.900 -0.172 0.000 1.021 173 Y CA -0.731 57.261 58.100 -0.180 0.000 1.079 173 Y CB 1.847 40.331 38.460 0.041 0.000 1.226 173 Y HN 0.645 nan 8.280 nan 0.000 0.460 174 D N 1.485 121.814 120.400 -0.118 0.000 2.500 174 D HA 0.161 4.801 4.640 0.001 0.000 0.219 174 D C 0.098 176.393 176.300 -0.010 0.000 1.137 174 D CA 0.095 54.062 54.000 -0.056 0.000 0.946 174 D CB -0.186 40.578 40.800 -0.061 0.000 1.022 174 D HN 0.683 nan 8.370 nan 0.000 0.518 175 N N 1.593 120.309 118.700 0.027 0.000 2.223 175 N HA -0.146 4.594 4.740 0.001 0.000 0.185 175 N C 0.898 176.397 175.510 -0.018 0.000 1.016 175 N CA 0.809 53.863 53.050 0.007 0.000 0.863 175 N CB 0.307 38.807 38.487 0.022 0.000 0.983 175 N HN 0.413 nan 8.380 nan 0.000 0.429 176 D N 0.442 120.830 120.400 -0.020 0.000 2.117 176 D HA -0.082 4.558 4.640 0.001 0.000 0.197 176 D C 1.851 178.126 176.300 -0.041 0.000 0.987 176 D CA 0.983 54.965 54.000 -0.030 0.000 0.829 176 D CB -0.280 40.502 40.800 -0.030 0.000 0.961 176 D HN 0.130 nan 8.370 nan 0.000 0.460 177 S N 0.702 116.368 115.700 -0.055 0.000 2.368 177 S HA -0.077 4.393 4.470 0.001 0.000 0.225 177 S C 2.260 176.827 174.600 -0.055 0.000 1.030 177 S CA 0.473 58.609 58.200 -0.105 0.000 0.999 177 S CB -0.237 62.831 63.200 -0.219 0.000 0.844 177 S HN 0.223 nan 8.310 nan 0.000 0.459 178 L N 1.023 122.259 121.223 0.021 0.000 2.046 178 L HA -0.161 4.179 4.340 0.001 0.000 0.208 178 L C 2.468 179.350 176.870 0.020 0.000 1.077 178 L CA 1.342 56.219 54.840 0.062 0.000 0.747 178 L CB -0.406 41.681 42.059 0.045 0.000 0.896 178 L HN 0.259 nan 8.230 nan 0.000 0.432 179 K N -0.282 120.110 120.400 -0.013 0.000 2.057 179 K HA -0.138 4.183 4.320 0.001 0.000 0.206 179 K C 2.313 178.910 176.600 -0.005 0.000 1.050 179 K CA 1.702 57.979 56.287 -0.017 0.000 0.935 179 K CB -0.153 32.327 32.500 -0.034 0.000 0.715 179 K HN 0.372 nan 8.250 nan 0.000 0.439 180 S N 1.146 116.837 115.700 -0.015 0.000 2.428 180 S HA -0.045 4.425 4.470 0.001 0.000 0.230 180 S C 1.972 176.570 174.600 -0.002 0.000 1.014 180 S CA 0.609 58.801 58.200 -0.014 0.000 0.957 180 S CB -0.434 62.748 63.200 -0.029 0.000 0.784 180 S HN 0.176 nan 8.310 nan 0.000 0.499 181 L N 0.810 122.034 121.223 0.002 0.000 2.265 181 L HA 0.034 4.374 4.340 0.001 0.000 0.215 181 L C 2.317 179.223 176.870 0.061 0.000 1.117 181 L CA 0.700 55.557 54.840 0.029 0.000 0.782 181 L CB -0.605 41.485 42.059 0.051 0.000 0.914 181 L HN 0.341 nan 8.230 nan 0.000 0.441 182 L N -0.290 120.968 121.223 0.059 0.000 2.187 182 L HA -0.211 4.130 4.340 0.001 0.000 0.213 182 L C 2.567 179.473 176.870 0.060 0.000 1.100 182 L CA 1.845 56.729 54.840 0.073 0.000 0.765 182 L CB -0.816 41.283 42.059 0.066 0.000 0.904 182 L HN 0.469 nan 8.230 nan 0.000 0.437 183 T N -4.201 110.378 114.554 0.042 0.000 3.129 183 T HA 0.064 4.414 4.350 0.001 0.000 0.251 183 T C 0.948 175.670 174.700 0.037 0.000 1.117 183 T CA -0.097 62.023 62.100 0.034 0.000 1.034 183 T CB 0.190 69.071 68.868 0.021 0.000 0.968 183 T HN -0.032 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.428 120.400 0.046 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.315 56.287 0.046 0.000 0.838 184 K CB 0.000 32.525 32.500 0.042 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543