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 1ww6_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 T N 0.774 115.345 114.554 0.029 0.000 3.734 3 T HA 0.588 4.938 4.350 -0.000 0.000 0.238 3 T C -0.066 174.656 174.700 0.037 0.000 1.205 3 T CA -0.375 61.742 62.100 0.029 0.000 1.606 3 T CB 0.563 69.445 68.868 0.024 0.000 0.832 3 T HN 0.229 nan 8.240 nan 0.000 0.655 4 S N 1.602 117.330 115.700 0.047 0.000 2.587 4 S HA 0.704 5.174 4.470 -0.000 0.000 0.260 4 S C 0.544 175.181 174.600 0.062 0.000 1.353 4 S CA -0.518 57.721 58.200 0.064 0.000 0.995 4 S CB 0.603 63.852 63.200 0.083 0.000 0.912 4 S HN 1.067 nan 8.310 nan 0.000 0.568 5 A N 0.746 123.608 122.820 0.070 0.000 2.475 5 A HA 0.701 5.021 4.320 -0.000 0.000 0.301 5 A C -1.225 176.376 177.584 0.028 0.000 1.059 5 A CA -0.658 51.404 52.037 0.042 0.000 0.710 5 A CB 1.307 20.321 19.000 0.024 0.000 1.288 5 A HN 0.558 nan 8.150 nan 0.000 0.408 6 V N 2.269 122.172 119.914 -0.019 0.000 2.409 6 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 6 V C -0.581 175.418 176.094 -0.158 0.000 1.020 6 V CA -0.557 61.675 62.300 -0.113 0.000 0.848 6 V CB 1.263 33.036 31.823 -0.083 0.000 0.990 6 V HN 0.911 nan 8.190 nan 0.000 0.430 7 N N 4.183 122.755 118.700 -0.214 0.000 2.284 7 N HA 0.743 5.483 4.740 -0.000 0.000 0.300 7 N C -1.180 174.069 175.510 -0.434 0.000 1.047 7 N CA -0.512 52.354 53.050 -0.308 0.000 0.821 7 N CB 2.368 40.730 38.487 -0.207 0.000 1.337 7 N HN 0.559 nan 8.380 nan 0.000 0.482 8 I N 2.076 122.301 120.570 -0.575 0.000 2.474 8 I HA 0.430 4.600 4.170 -0.000 0.000 0.294 8 I C -1.119 174.617 176.117 -0.636 0.000 1.005 8 I CA -0.709 60.327 61.300 -0.441 0.000 1.113 8 I CB 0.961 38.808 38.000 -0.255 0.000 1.289 8 I HN 0.411 nan 8.210 nan 0.000 0.436 9 Y N 3.629 123.900 120.300 -0.048 0.000 2.512 9 Y HA 0.445 4.995 4.550 -0.000 0.000 0.348 9 Y C -0.144 175.761 175.900 0.010 0.000 0.990 9 Y CA -1.029 57.061 58.100 -0.016 0.000 1.033 9 Y CB 1.629 40.083 38.460 -0.010 0.000 1.259 9 Y HN 0.410 nan 8.280 nan 0.000 0.461 10 N N 3.029 121.834 118.700 0.175 0.000 2.446 10 N HA 0.472 5.212 4.740 -0.000 0.000 0.265 10 N C -1.349 174.256 175.510 0.158 0.000 0.975 10 N CA -0.299 52.828 53.050 0.128 0.000 0.928 10 N CB 1.566 40.099 38.487 0.077 0.000 1.160 10 N HN 0.580 nan 8.380 nan 0.000 0.495 11 I N 1.554 122.230 120.570 0.176 0.000 2.354 11 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 11 I C 0.319 176.594 176.117 0.263 0.000 1.007 11 I CA -0.434 60.990 61.300 0.208 0.000 1.167 11 I CB 1.209 39.356 38.000 0.246 0.000 1.320 11 I HN 0.158 nan 8.210 nan 0.000 0.458 12 S N 4.330 120.147 115.700 0.194 0.000 2.584 12 S HA 0.489 4.959 4.470 -0.000 0.000 0.273 12 S C 0.527 175.200 174.600 0.122 0.000 1.311 12 S CA -0.740 57.561 58.200 0.169 0.000 1.034 12 S CB 1.349 64.600 63.200 0.085 0.000 0.939 12 S HN 0.720 nan 8.310 nan 0.000 0.513 13 A N 1.648 124.458 122.820 -0.017 0.000 2.565 13 A HA 0.457 4.777 4.320 -0.000 0.000 0.237 13 A C 1.523 178.955 177.584 -0.253 0.000 1.053 13 A CA 0.387 52.128 52.037 -0.494 0.000 0.755 13 A CB -1.050 17.647 19.000 -0.505 0.000 0.980 13 A HN 1.841 nan 8.150 nan 0.000 0.506 14 G N 0.345 108.984 108.800 -0.269 0.000 2.176 14 G HA2 0.180 4.140 3.960 -0.000 0.000 0.253 14 G HA3 0.180 4.140 3.960 -0.000 0.000 0.253 14 G C 0.457 175.332 174.900 -0.041 0.000 0.979 14 G CA 0.662 45.691 45.100 -0.118 0.000 0.641 14 G HN 2.225 nan 8.290 nan 0.000 0.530 15 A N -0.608 122.205 122.820 -0.012 0.000 2.313 15 A HA 0.942 5.262 4.320 -0.000 0.000 0.323 15 A C 0.181 177.796 177.584 0.051 0.000 1.133 15 A CA 0.431 52.486 52.037 0.029 0.000 0.847 15 A CB 1.527 20.555 19.000 0.046 0.000 1.308 15 A HN 1.058 nan 8.150 nan 0.000 0.475 16 S N -0.727 114.995 115.700 0.036 0.000 2.526 16 S HA 0.671 5.141 4.470 -0.000 0.000 0.293 16 S C -0.549 174.058 174.600 0.011 0.000 1.092 16 S CA -0.437 57.776 58.200 0.022 0.000 0.980 16 S CB 1.564 64.763 63.200 -0.002 0.000 1.048 16 S HN 1.548 nan 8.310 nan 0.000 0.483 17 V N -0.674 119.229 119.914 -0.019 0.000 2.769 17 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 17 V C -1.130 174.900 176.094 -0.107 0.000 1.061 17 V CA -0.963 61.310 62.300 -0.045 0.000 0.931 17 V CB 1.845 33.633 31.823 -0.059 0.000 1.010 17 V HN 0.719 nan 8.190 nan 0.000 0.433 18 D N 3.842 124.201 120.400 -0.069 0.000 2.249 18 D HA 0.430 5.070 4.640 -0.000 0.000 0.246 18 D C -0.054 176.181 176.300 -0.108 0.000 1.114 18 D CA 0.016 53.973 54.000 -0.071 0.000 0.854 18 D CB 2.077 42.868 40.800 -0.015 0.000 1.132 18 D HN 0.563 nan 8.370 nan 0.000 0.461 19 L N 1.850 122.980 121.223 -0.155 0.000 2.410 19 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 19 L C 1.656 178.565 176.870 0.065 0.000 1.152 19 L CA -0.442 54.310 54.840 -0.146 0.000 0.855 19 L CB 0.864 42.837 42.059 -0.142 0.000 1.129 19 L HN 0.455 nan 8.230 nan 0.000 0.463 20 A N 3.453 126.415 122.820 0.236 0.000 2.067 20 A HA 0.225 4.544 4.320 -0.000 0.000 0.219 20 A C 1.014 178.659 177.584 0.101 0.000 1.158 20 A CA 1.341 53.472 52.037 0.156 0.000 0.661 20 A CB -0.118 18.971 19.000 0.148 0.000 0.801 20 A HN 0.757 nan 8.150 nan 0.000 0.452 21 A N -0.322 122.567 122.820 0.115 0.000 2.381 21 A HA 0.659 4.979 4.320 -0.000 0.000 0.299 21 A C -3.139 174.477 177.584 0.054 0.000 1.049 21 A CA -1.617 50.463 52.037 0.072 0.000 0.715 21 A CB 0.903 19.944 19.000 0.068 0.000 1.222 21 A HN 0.062 nan 8.150 nan 0.000 0.428 22 P HA 0.326 nan 4.420 nan 0.000 0.271 22 P C -0.619 176.706 177.300 0.041 0.000 1.218 22 P CA -0.175 62.943 63.100 0.031 0.000 0.780 22 P CB 0.924 32.644 31.700 0.033 0.000 0.901 23 V N 2.614 122.553 119.914 0.042 0.000 2.370 23 V HA 0.455 4.575 4.120 -0.000 0.000 0.279 23 V C 0.631 176.776 176.094 0.086 0.000 1.029 23 V CA 0.147 62.484 62.300 0.060 0.000 0.870 23 V CB 0.950 32.803 31.823 0.049 0.000 0.984 23 V HN 0.644 nan 8.190 nan 0.000 0.451 24 T N 2.532 117.138 114.554 0.087 0.000 2.645 24 T HA 0.341 4.691 4.350 -0.000 0.000 0.273 24 T C 0.089 174.843 174.700 0.090 0.000 0.960 24 T CA -0.325 61.826 62.100 0.085 0.000 1.051 24 T CB 1.780 70.687 68.868 0.064 0.000 1.366 24 T HN 0.581 nan 8.240 nan 0.000 0.536 25 T N 1.488 116.085 114.554 0.071 0.000 2.822 25 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 25 T C 1.324 176.081 174.700 0.095 0.000 0.991 25 T CA 1.391 63.535 62.100 0.074 0.000 1.176 25 T CB -0.276 68.623 68.868 0.053 0.000 0.951 25 T HN 1.255 nan 8.240 nan 0.000 0.526 26 G N 3.606 112.483 108.800 0.128 0.000 2.234 26 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.235 26 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.235 26 G C -0.021 174.970 174.900 0.151 0.000 0.997 26 G CA -0.196 44.991 45.100 0.145 0.000 0.623 26 G HN 0.657 nan 8.290 nan 0.000 0.514 27 D N 0.261 120.741 120.400 0.133 0.000 2.383 27 D HA 0.686 5.326 4.640 -0.000 0.000 0.248 27 D C 0.769 177.142 176.300 0.121 0.000 1.170 27 D CA 0.206 54.283 54.000 0.129 0.000 0.977 27 D CB 1.254 42.117 40.800 0.104 0.000 1.120 27 D HN 0.369 nan 8.370 nan 0.000 0.481 28 I N -0.170 120.465 120.570 0.107 0.000 2.730 28 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 28 I C -0.846 175.251 176.117 -0.033 0.000 1.089 28 I CA -0.973 60.329 61.300 0.004 0.000 1.041 28 I CB 2.463 40.462 38.000 -0.002 0.000 1.235 28 I HN -0.096 nan 8.210 nan 0.000 0.423 29 V N 3.068 122.872 119.914 -0.183 0.000 2.638 29 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 29 V C -0.532 175.307 176.094 -0.424 0.000 1.052 29 V CA -0.395 61.724 62.300 -0.303 0.000 0.885 29 V CB 2.129 33.750 31.823 -0.337 0.000 0.999 29 V HN 0.777 nan 8.190 nan 0.000 0.424 30 T N 4.915 119.170 114.554 -0.499 0.000 2.848 30 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 30 T C -0.930 173.333 174.700 -0.727 0.000 0.995 30 T CA -0.204 61.565 62.100 -0.552 0.000 0.970 30 T CB 0.930 69.520 68.868 -0.463 0.000 0.976 30 T HN 0.284 nan 8.240 nan 0.000 0.441 31 F N 2.387 122.091 119.950 -0.410 0.000 2.421 31 F HA 0.661 5.188 4.527 -0.000 0.000 0.337 31 F C -0.299 175.182 175.800 -0.532 0.000 1.105 31 F CA -1.109 56.689 58.000 -0.336 0.000 1.049 31 F CB 0.985 39.833 39.000 -0.252 0.000 1.139 31 F HN 0.442 nan 8.300 nan 0.000 0.479 32 F N 1.400 121.316 119.950 -0.058 0.000 2.449 32 F HA 0.431 4.958 4.527 -0.000 0.000 0.342 32 F C 0.154 175.802 175.800 -0.253 0.000 1.127 32 F CA -0.680 57.235 58.000 -0.142 0.000 0.975 32 F CB 1.988 40.932 39.000 -0.093 0.000 1.146 32 F HN 0.297 nan 8.300 nan 0.000 0.444 33 S N 1.068 116.632 115.700 -0.227 0.000 2.449 33 S HA 0.337 4.807 4.470 -0.000 0.000 0.310 33 S C 0.510 175.020 174.600 -0.149 0.000 1.096 33 S CA -0.550 57.434 58.200 -0.359 0.000 1.095 33 S CB 0.907 63.560 63.200 -0.910 0.000 1.007 33 S HN 0.666 nan 8.310 nan 0.000 0.474 34 S N 3.126 118.777 115.700 -0.081 0.000 2.710 34 S HA 0.613 5.083 4.470 -0.000 0.000 0.224 34 S C 0.334 174.915 174.600 -0.032 0.000 0.948 34 S CA -0.033 58.144 58.200 -0.039 0.000 0.949 34 S CB -0.343 62.843 63.200 -0.024 0.000 0.778 34 S HN 1.089 nan 8.310 nan 0.000 0.498 35 A N 0.223 123.016 122.820 -0.045 0.000 2.601 35 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 35 A C -2.015 175.555 177.584 -0.024 0.000 1.075 35 A CA -0.771 51.252 52.037 -0.023 0.000 0.671 35 A CB 1.107 20.108 19.000 0.001 0.000 1.277 35 A HN 0.583 nan 8.150 nan 0.000 0.417 36 L N 0.957 122.151 121.223 -0.048 0.000 2.528 36 L HA 0.548 4.888 4.340 -0.000 0.000 0.267 36 L C -1.424 175.374 176.870 -0.120 0.000 0.961 36 L CA -0.161 54.610 54.840 -0.116 0.000 0.866 36 L CB 1.632 43.577 42.059 -0.189 0.000 1.248 36 L HN 0.712 nan 8.230 nan 0.000 0.404 37 N N 6.149 124.762 118.700 -0.146 0.000 2.776 37 N HA 0.341 5.081 4.740 -0.000 0.000 0.245 37 N C 0.261 175.686 175.510 -0.141 0.000 1.121 37 N CA -0.402 52.580 53.050 -0.113 0.000 0.852 37 N CB 1.091 39.529 38.487 -0.081 0.000 1.142 37 N HN 0.556 nan 8.380 nan 0.000 0.514 38 L N 0.762 121.912 121.223 -0.122 0.000 2.627 38 L HA 0.074 4.414 4.340 -0.000 0.000 0.233 38 L C 0.662 177.504 176.870 -0.048 0.000 1.144 38 L CA 0.380 55.165 54.840 -0.092 0.000 0.892 38 L CB -0.311 41.715 42.059 -0.056 0.000 1.039 38 L HN 0.486 nan 8.230 nan 0.000 0.442 39 S N -2.422 113.249 115.700 -0.048 0.000 2.598 39 S HA 0.437 4.907 4.470 -0.000 0.000 0.209 39 S C 0.591 175.170 174.600 -0.034 0.000 1.029 39 S CA -0.038 58.144 58.200 -0.030 0.000 1.172 39 S CB 0.914 64.103 63.200 -0.020 0.000 1.427 39 S HN 0.115 nan 8.310 nan 0.000 0.418 40 A N 1.270 124.063 122.820 -0.045 0.000 1.911 40 A HA 0.782 5.102 4.320 -0.000 0.000 0.212 40 A C 1.399 178.963 177.584 -0.033 0.000 1.189 40 A CA 0.850 52.862 52.037 -0.043 0.000 0.639 40 A CB -0.423 18.542 19.000 -0.059 0.000 0.839 40 A HN 1.735 nan 8.150 nan 0.000 0.449 41 G N -2.463 106.317 108.800 -0.032 0.000 2.356 41 G HA2 0.536 4.496 3.960 -0.000 0.000 0.266 41 G HA3 0.536 4.496 3.960 -0.000 0.000 0.266 41 G C -0.698 174.188 174.900 -0.025 0.000 1.312 41 G CA -0.150 44.935 45.100 -0.025 0.000 0.922 41 G HN 1.212 nan 8.290 nan 0.000 0.480 42 A N -0.645 122.162 122.820 -0.021 0.000 2.306 42 A HA 0.849 5.169 4.320 -0.000 0.000 0.314 42 A C 0.669 178.239 177.584 -0.023 0.000 1.164 42 A CA 0.572 52.597 52.037 -0.020 0.000 0.822 42 A CB 0.899 19.890 19.000 -0.016 0.000 1.130 42 A HN 2.147 nan 8.150 nan 0.000 0.496 43 G N -0.029 108.757 108.800 -0.024 0.000 2.412 43 G HA2 0.475 4.435 3.960 -0.000 0.000 0.318 43 G HA3 0.475 4.435 3.960 -0.000 0.000 0.318 43 G C -0.032 174.855 174.900 -0.021 0.000 1.146 43 G CA -0.277 44.808 45.100 -0.025 0.000 0.882 43 G HN 0.657 nan 8.290 nan 0.000 0.501 44 S N 1.886 117.576 115.700 -0.018 0.000 2.979 44 S HA 0.248 4.718 4.470 -0.000 0.000 0.210 44 S C -1.134 173.460 174.600 -0.010 0.000 1.364 44 S CA -0.719 57.473 58.200 -0.013 0.000 1.208 44 S CB 0.823 64.016 63.200 -0.011 0.000 1.167 44 S HN 0.654 nan 8.310 nan 0.000 0.519 45 P HA 0.145 nan 4.420 nan 0.000 0.264 45 P C -0.573 176.708 177.300 -0.033 0.000 1.259 45 P CA -0.032 63.051 63.100 -0.028 0.000 0.841 45 P CB 0.169 31.847 31.700 -0.037 0.000 1.232 46 N N 1.013 119.697 118.700 -0.027 0.000 2.414 46 N HA 0.112 4.852 4.740 -0.000 0.000 0.256 46 N C 0.455 175.952 175.510 -0.022 0.000 1.029 46 N CA -0.437 52.596 53.050 -0.029 0.000 0.948 46 N CB 0.564 39.041 38.487 -0.016 0.000 1.102 46 N HN -0.077 nan 8.380 nan 0.000 0.496 47 N N 0.469 119.154 118.700 -0.025 0.000 2.142 47 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 47 N C -0.294 175.188 175.510 -0.046 0.000 1.023 47 N CA 1.038 54.063 53.050 -0.042 0.000 0.852 47 N CB 0.343 38.792 38.487 -0.063 0.000 0.998 47 N HN 0.406 nan 8.380 nan 0.000 0.424 48 T N -0.624 113.915 114.554 -0.024 0.000 2.952 48 T HA 0.737 5.087 4.350 -0.000 0.000 0.305 48 T C -1.486 173.264 174.700 0.083 0.000 1.064 48 T CA -0.786 61.320 62.100 0.010 0.000 1.008 48 T CB 2.093 70.824 68.868 -0.228 0.000 1.078 48 T HN 0.095 nan 8.240 nan 0.000 0.459 49 A N 3.256 126.135 122.820 0.100 0.000 2.381 49 A HA 0.835 5.155 4.320 -0.000 0.000 0.299 49 A C -1.316 176.304 177.584 0.060 0.000 1.049 49 A CA -0.626 51.416 52.037 0.008 0.000 0.715 49 A CB 0.878 19.904 19.000 0.043 0.000 1.222 49 A HN 0.773 nan 8.150 nan 0.000 0.428 50 L N 2.429 123.600 121.223 -0.087 0.000 2.333 50 L HA 0.491 4.831 4.340 -0.000 0.000 0.280 50 L C -0.591 176.213 176.870 -0.109 0.000 1.004 50 L CA -0.566 54.164 54.840 -0.184 0.000 0.820 50 L CB 1.989 43.737 42.059 -0.519 0.000 1.247 50 L HN 0.840 nan 8.230 nan 0.000 0.416 51 N N 3.284 121.984 118.700 0.000 0.000 2.238 51 N HA 0.677 5.417 4.740 -0.000 0.000 0.302 51 N C -1.560 173.965 175.510 0.024 0.000 1.072 51 N CA -0.683 52.409 53.050 0.070 0.000 0.792 51 N CB 2.356 40.943 38.487 0.166 0.000 1.425 51 N HN 0.240 nan 8.380 nan 0.000 0.478 52 L N 2.120 123.341 121.223 -0.003 0.000 2.305 52 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 52 L C -1.023 175.812 176.870 -0.057 0.000 1.013 52 L CA -0.273 54.551 54.840 -0.027 0.000 0.819 52 L CB 0.931 42.939 42.059 -0.085 0.000 1.227 52 L HN 0.414 nan 8.230 nan 0.000 0.417 53 L N 1.795 122.963 121.223 -0.093 0.000 2.342 53 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 53 L C 0.437 177.275 176.870 -0.054 0.000 1.008 53 L CA -0.642 54.115 54.840 -0.139 0.000 0.818 53 L CB 2.146 44.050 42.059 -0.258 0.000 1.296 53 L HN 0.663 nan 8.230 nan 0.000 0.427 54 S N -0.526 115.158 115.700 -0.026 0.000 2.655 54 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 54 S C 0.701 175.295 174.600 -0.011 0.000 1.240 54 S CA -0.533 57.672 58.200 0.008 0.000 0.986 54 S CB 1.198 64.419 63.200 0.037 0.000 0.985 54 S HN 0.772 nan 8.310 nan 0.000 0.562 55 E N 0.045 120.247 120.200 0.002 0.000 2.463 55 E HA -0.107 4.243 4.350 -0.000 0.000 0.201 55 E C 0.566 177.164 176.600 -0.004 0.000 1.045 55 E CA 0.456 56.854 56.400 -0.003 0.000 0.872 55 E CB -0.121 29.583 29.700 0.006 0.000 0.797 55 E HN 0.539 nan 8.360 nan 0.000 0.538 56 N N -0.933 117.766 118.700 -0.000 0.000 2.236 56 N HA 0.039 4.779 4.740 -0.000 0.000 0.196 56 N C 0.778 176.285 175.510 -0.005 0.000 1.114 56 N CA 0.810 53.861 53.050 0.001 0.000 0.859 56 N CB 1.449 39.943 38.487 0.011 0.000 0.982 56 N HN 0.269 nan 8.380 nan 0.000 0.493 57 G N 0.451 109.236 108.800 -0.025 0.000 2.175 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 57 G C 0.301 175.182 174.900 -0.032 0.000 0.982 57 G CA 0.175 45.247 45.100 -0.047 0.000 0.641 57 G HN 0.557 nan 8.290 nan 0.000 0.527 58 A N -0.290 122.535 122.820 0.007 0.000 2.462 58 A HA 0.580 4.900 4.320 -0.000 0.000 0.243 58 A C 0.033 177.659 177.584 0.071 0.000 1.076 58 A CA 0.003 52.087 52.037 0.079 0.000 0.773 58 A CB 0.188 19.236 19.000 0.079 0.000 1.010 58 A HN 0.688 nan 8.150 nan 0.000 0.493 59 Y N 3.332 123.651 120.300 0.033 0.000 2.632 59 Y HA 0.116 4.666 4.550 -0.000 0.000 0.336 59 Y C 1.112 177.118 175.900 0.176 0.000 1.237 59 Y CA -0.545 57.621 58.100 0.110 0.000 1.595 59 Y CB 0.259 38.806 38.460 0.146 0.000 1.508 59 Y HN 0.642 nan 8.280 nan 0.000 0.480 60 L N 1.843 123.199 121.223 0.222 0.000 1.997 60 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 60 L C 0.338 177.400 176.870 0.320 0.000 1.074 60 L CA 1.623 56.637 54.840 0.290 0.000 0.763 60 L CB -0.614 41.606 42.059 0.269 0.000 0.890 60 L HN 0.487 nan 8.230 nan 0.000 0.434 61 L N -2.038 119.269 121.223 0.140 0.000 2.493 61 L HA 0.374 4.713 4.340 -0.000 0.000 0.265 61 L C -1.083 175.847 176.870 0.101 0.000 0.954 61 L CA -0.556 54.274 54.840 -0.016 0.000 0.844 61 L CB 1.551 43.346 42.059 -0.440 0.000 1.302 61 L HN 0.225 nan 8.230 nan 0.000 0.405 62 H N 4.914 123.995 119.070 0.017 0.000 2.505 62 H HA 0.749 5.305 4.556 -0.000 0.000 0.338 62 H C -1.405 173.794 175.328 -0.216 0.000 1.057 62 H CA -0.530 55.536 56.048 0.029 0.000 1.202 62 H CB 1.187 31.016 29.762 0.112 0.000 1.466 62 H HN 0.602 nan 8.280 nan 0.000 0.499 63 I N 4.688 124.856 120.570 -0.669 0.000 2.410 63 I HA 0.563 4.733 4.170 -0.000 0.000 0.286 63 I C -0.624 174.941 176.117 -0.920 0.000 1.009 63 I CA -0.855 59.938 61.300 -0.844 0.000 1.111 63 I CB 1.592 39.267 38.000 -0.542 0.000 1.262 63 I HN 0.694 nan 8.210 nan 0.000 0.443 64 A N 6.462 128.660 122.820 -1.037 0.000 2.355 64 A HA 0.856 5.176 4.320 -0.000 0.000 0.317 64 A C -1.271 175.890 177.584 -0.705 0.000 1.094 64 A CA -0.341 51.283 52.037 -0.690 0.000 0.764 64 A CB 0.815 19.511 19.000 -0.507 0.000 1.230 64 A HN 0.516 nan 8.150 nan 0.000 0.448 65 F N 1.426 121.197 119.950 -0.299 0.000 2.426 65 F HA 0.549 5.076 4.527 -0.000 0.000 0.348 65 F C 0.723 176.422 175.800 -0.168 0.000 1.124 65 F CA -0.215 57.652 58.000 -0.223 0.000 1.008 65 F CB 1.962 40.822 39.000 -0.233 0.000 1.139 65 F HN 0.505 nan 8.300 nan 0.000 0.452 66 R N 3.985 124.485 120.500 0.001 0.000 2.371 66 R HA 0.347 4.687 4.340 -0.000 0.000 0.312 66 R C 0.116 176.420 176.300 0.007 0.000 0.980 66 R CA -0.721 55.371 56.100 -0.013 0.000 0.867 66 R CB 1.441 31.711 30.300 -0.050 0.000 1.163 66 R HN 0.556 nan 8.270 nan 0.000 0.492 67 L N 2.783 124.010 121.223 0.007 0.000 2.027 67 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 67 L C 2.787 179.658 176.870 0.001 0.000 1.074 67 L CA 1.765 56.609 54.840 0.007 0.000 0.745 67 L CB -0.559 41.494 42.059 -0.011 0.000 0.898 67 L HN 0.634 nan 8.230 nan 0.000 0.433 68 Q N 0.054 119.849 119.800 -0.008 0.000 2.181 68 Q HA -0.232 4.108 4.340 -0.000 0.000 0.205 68 Q C 1.341 177.336 176.000 -0.007 0.000 0.980 68 Q CA 1.890 57.688 55.803 -0.008 0.000 0.862 68 Q CB -0.468 28.262 28.738 -0.012 0.000 0.905 68 Q HN 0.610 nan 8.270 nan 0.000 0.429 69 E N 0.652 120.846 120.200 -0.010 0.000 2.481 69 E HA 0.063 4.413 4.350 -0.000 0.000 0.198 69 E C -0.409 176.188 176.600 -0.004 0.000 1.027 69 E CA -0.188 56.205 56.400 -0.012 0.000 0.900 69 E CB -0.023 29.663 29.700 -0.025 0.000 0.993 69 E HN 0.524 nan 8.360 nan 0.000 0.482 70 N N 0.820 119.524 118.700 0.006 0.000 2.686 70 N HA -0.198 4.542 4.740 -0.000 0.000 0.261 70 N C -1.431 174.089 175.510 0.018 0.000 1.001 70 N CA -0.079 52.984 53.050 0.023 0.000 0.764 70 N CB -0.377 38.125 38.487 0.024 0.000 0.898 70 N HN -0.100 nan 8.380 nan 0.000 0.544 71 V N 1.265 121.179 119.914 0.001 0.000 3.242 71 V HA 0.550 4.669 4.120 -0.000 0.000 0.298 71 V C -0.265 175.768 176.094 -0.101 0.000 1.352 71 V CA -0.849 61.434 62.300 -0.027 0.000 1.052 71 V CB 2.133 33.934 31.823 -0.037 0.000 1.101 71 V HN 0.129 nan 8.190 nan 0.000 0.446 72 I N 1.557 122.030 120.570 -0.161 0.000 2.447 72 I HA 0.587 4.757 4.170 -0.000 0.000 0.287 72 I C -0.925 174.935 176.117 -0.428 0.000 1.023 72 I CA -0.841 60.195 61.300 -0.440 0.000 1.083 72 I CB 2.000 39.711 38.000 -0.482 0.000 1.245 72 I HN 0.247 nan 8.210 nan 0.000 0.434 73 V N 6.276 125.821 119.914 -0.616 0.000 2.547 73 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 73 V C -0.768 174.906 176.094 -0.699 0.000 1.040 73 V CA -0.544 61.498 62.300 -0.430 0.000 0.913 73 V CB 1.694 33.339 31.823 -0.296 0.000 0.992 73 V HN 0.375 nan 8.190 nan 0.000 0.449 74 F N 3.533 123.378 119.950 -0.176 0.000 2.499 74 F HA 0.640 5.167 4.527 -0.000 0.000 0.333 74 F C 0.201 175.974 175.800 -0.045 0.000 1.138 74 F CA -0.425 57.456 58.000 -0.199 0.000 0.945 74 F CB 1.554 40.431 39.000 -0.206 0.000 1.181 74 F HN 0.465 nan 8.300 nan 0.000 0.435 75 N N 0.381 119.142 118.700 0.103 0.000 3.316 75 N HA 0.714 5.454 4.740 -0.000 0.000 0.300 75 N C -1.412 174.328 175.510 0.383 0.000 1.567 75 N CA -0.602 52.589 53.050 0.236 0.000 0.821 75 N CB 2.295 40.778 38.487 -0.008 0.000 1.748 75 N HN 0.459 nan 8.380 nan 0.000 0.603 76 S N -0.959 115.074 115.700 0.554 0.000 2.643 76 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 76 S C -1.593 173.286 174.600 0.466 0.000 1.166 76 S CA -0.849 57.693 58.200 0.569 0.000 0.815 76 S CB 2.563 66.051 63.200 0.479 0.000 1.139 76 S HN 0.800 nan 8.310 nan 0.000 0.472 77 R N 0.043 120.684 120.500 0.235 0.000 3.197 77 R HA 0.313 4.653 4.340 -0.000 0.000 0.261 77 R C -2.014 174.288 176.300 0.002 0.000 1.015 77 R CA -0.916 55.176 56.100 -0.013 0.000 0.949 77 R CB 0.456 30.474 30.300 -0.468 0.000 1.256 77 R HN 0.464 nan 8.270 nan 0.000 0.514 78 Q N 1.969 121.758 119.800 -0.019 0.000 2.368 78 Q HA 0.346 4.686 4.340 -0.000 0.000 0.237 78 Q C -2.035 173.941 176.000 -0.041 0.000 0.987 78 Q CA -1.617 54.188 55.803 0.003 0.000 0.896 78 Q CB 1.091 29.830 28.738 0.003 0.000 1.241 78 Q HN 0.474 nan 8.270 nan 0.000 0.485 79 P HA -0.105 nan 4.420 nan 0.000 0.267 79 P C -0.546 176.717 177.300 -0.061 0.000 1.200 79 P CA 0.052 63.141 63.100 -0.018 0.000 0.772 79 P CB 0.344 32.048 31.700 0.007 0.000 0.855 80 N N -1.005 117.642 118.700 -0.088 0.000 2.686 80 N HA -0.163 4.577 4.740 -0.000 0.000 0.261 80 N C -0.182 175.266 175.510 -0.102 0.000 1.001 80 N CA 1.517 54.511 53.050 -0.093 0.000 0.764 80 N CB -1.521 36.934 38.487 -0.054 0.000 0.898 80 N HN 0.725 nan 8.380 nan 0.000 0.544 81 A N -0.272 122.454 122.820 -0.157 0.000 2.609 81 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 81 A C -2.482 174.971 177.584 -0.219 0.000 1.096 81 A CA -0.999 50.953 52.037 -0.141 0.000 0.684 81 A CB 1.788 20.726 19.000 -0.104 0.000 1.282 81 A HN 0.055 nan 8.150 nan 0.000 0.412 82 P HA 0.270 nan 4.420 nan 0.000 0.276 82 P C -0.854 176.363 177.300 -0.139 0.000 1.252 82 P CA -0.313 62.703 63.100 -0.140 0.000 0.802 82 P CB 0.468 32.148 31.700 -0.033 0.000 1.035 83 W N 0.292 121.550 121.300 -0.070 0.000 2.190 83 W HA 0.162 4.822 4.660 -0.000 0.000 0.330 83 W C 0.973 177.481 176.519 -0.019 0.000 1.299 83 W CA -0.589 56.712 57.345 -0.072 0.000 1.215 83 W CB 0.266 29.666 29.460 -0.101 0.000 1.147 83 W HN 0.196 nan 8.180 nan 0.000 0.563 84 L N 2.064 123.499 121.223 0.353 0.000 2.977 84 L HA 0.331 4.671 4.340 -0.000 0.000 0.175 84 L C 0.176 177.159 176.870 0.188 0.000 1.360 84 L CA -1.105 53.868 54.840 0.222 0.000 1.392 84 L CB -0.749 41.436 42.059 0.209 0.000 2.342 84 L HN -0.018 nan 8.230 nan 0.000 0.524 85 V N 0.808 120.814 119.914 0.152 0.000 2.446 85 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 85 V C 0.074 176.258 176.094 0.150 0.000 1.030 85 V CA -0.296 62.075 62.300 0.117 0.000 1.033 85 V CB -0.113 31.757 31.823 0.079 0.000 0.993 85 V HN 0.671 nan 8.190 nan 0.000 0.477 86 E N 5.136 125.403 120.200 0.112 0.000 2.109 86 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 86 E C -0.715 175.963 176.600 0.129 0.000 0.954 86 E CA -0.916 55.555 56.400 0.118 0.000 0.779 86 E CB 1.127 30.833 29.700 0.011 0.000 1.093 86 E HN 0.551 nan 8.360 nan 0.000 0.401 87 Q N 3.259 123.191 119.800 0.219 0.000 2.340 87 Q HA 0.298 4.638 4.340 -0.000 0.000 0.249 87 Q C -0.037 176.100 176.000 0.230 0.000 0.957 87 Q CA -0.026 55.894 55.803 0.194 0.000 0.882 87 Q CB 1.322 30.191 28.738 0.219 0.000 1.235 87 Q HN 0.668 nan 8.270 nan 0.000 0.439 88 R N -0.540 120.055 120.500 0.159 0.000 2.698 88 R HA 0.725 5.065 4.340 -0.000 0.000 0.275 88 R C -1.160 175.217 176.300 0.128 0.000 1.001 88 R CA -0.901 55.293 56.100 0.156 0.000 0.896 88 R CB 0.891 31.225 30.300 0.058 0.000 1.218 88 R HN 0.233 nan 8.270 nan 0.000 0.462 89 V N 1.609 121.617 119.914 0.157 0.000 2.495 89 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 89 V C -0.057 176.072 176.094 0.059 0.000 1.031 89 V CA -0.669 61.695 62.300 0.107 0.000 0.871 89 V CB 2.038 33.957 31.823 0.161 0.000 0.988 89 V HN 0.884 nan 8.190 nan 0.000 0.432 90 S N 4.390 120.114 115.700 0.040 0.000 2.610 90 S HA 0.503 4.973 4.470 -0.000 0.000 0.273 90 S C -0.220 174.402 174.600 0.038 0.000 1.274 90 S CA -0.624 57.594 58.200 0.030 0.000 1.023 90 S CB 0.502 63.716 63.200 0.024 0.000 0.962 90 S HN 0.900 nan 8.310 nan 0.000 0.523 91 N N 0.280 119.005 118.700 0.042 0.000 2.438 91 N HA -0.110 4.630 4.740 -0.000 0.000 0.279 91 N C 0.327 175.888 175.510 0.085 0.000 1.343 91 N CA 0.162 53.245 53.050 0.056 0.000 0.632 91 N CB -1.360 37.156 38.487 0.047 0.000 0.902 91 N HN 0.322 nan 8.380 nan 0.000 0.518 92 V N 1.477 121.463 119.914 0.120 0.000 2.229 92 V HA -0.236 3.884 4.120 -0.000 0.000 0.243 92 V C 2.496 178.756 176.094 0.277 0.000 1.042 92 V CA 2.602 65.032 62.300 0.217 0.000 1.000 92 V CB -0.755 31.214 31.823 0.243 0.000 0.637 92 V HN 0.819 nan 8.190 nan 0.000 0.446 93 A N 0.563 123.522 122.820 0.232 0.000 1.927 93 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 93 A C 1.957 179.655 177.584 0.190 0.000 1.185 93 A CA 2.616 54.795 52.037 0.237 0.000 0.639 93 A CB -1.071 18.011 19.000 0.136 0.000 0.820 93 A HN 0.649 nan 8.150 nan 0.000 0.451 94 N N -0.138 118.632 118.700 0.117 0.000 2.258 94 N HA -0.154 4.586 4.740 -0.000 0.000 0.187 94 N C 1.703 177.240 175.510 0.045 0.000 1.012 94 N CA 1.560 54.655 53.050 0.074 0.000 0.870 94 N CB -0.161 38.357 38.487 0.051 0.000 0.977 94 N HN 0.541 nan 8.380 nan 0.000 0.434 95 Q N -0.960 118.845 119.800 0.009 0.000 2.269 95 Q HA 0.096 4.435 4.340 -0.000 0.000 0.201 95 Q C 0.674 176.538 176.000 -0.226 0.000 0.946 95 Q CA 0.686 56.408 55.803 -0.134 0.000 0.877 95 Q CB -0.117 28.479 28.738 -0.236 0.000 0.963 95 Q HN 0.446 nan 8.270 nan 0.000 0.472 96 F N 0.472 120.477 119.950 0.093 0.000 2.660 96 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 96 F C 0.560 176.396 175.800 0.059 0.000 1.103 96 F CA -0.611 57.436 58.000 0.079 0.000 1.340 96 F CB 0.308 39.352 39.000 0.073 0.000 1.048 96 F HN -0.099 nan 8.300 nan 0.000 0.551 97 I N 1.201 121.868 120.570 0.161 0.000 2.662 97 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 97 I C 1.364 177.543 176.117 0.103 0.000 1.161 97 I CA 0.486 61.856 61.300 0.117 0.000 1.415 97 I CB -0.348 37.697 38.000 0.076 0.000 1.385 97 I HN 0.490 nan 8.210 nan 0.000 0.552 98 G N 4.121 112.980 108.800 0.098 0.000 2.148 98 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.203 98 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.203 98 G C 0.903 175.862 174.900 0.098 0.000 0.993 98 G CA 0.382 45.531 45.100 0.083 0.000 0.661 98 G HN 0.540 nan 8.290 nan 0.000 0.518 99 S N -0.337 115.439 115.700 0.127 0.000 2.310 99 S HA 0.427 4.897 4.470 -0.000 0.000 0.201 99 S C 1.843 176.490 174.600 0.077 0.000 1.032 99 S CA 1.906 60.184 58.200 0.129 0.000 0.993 99 S CB -0.398 62.905 63.200 0.172 0.000 0.970 99 S HN 2.272 nan 8.310 nan 0.000 0.446 100 G N 0.012 108.846 108.800 0.057 0.000 2.638 100 G HA2 0.240 4.200 3.960 -0.000 0.000 0.269 100 G HA3 0.240 4.200 3.960 -0.000 0.000 0.269 100 G C 0.773 175.685 174.900 0.020 0.000 1.141 100 G CA 0.269 45.390 45.100 0.035 0.000 1.081 100 G HN 1.490 nan 8.290 nan 0.000 0.527 101 G N -0.591 108.212 108.800 0.005 0.000 2.159 101 G HA2 0.056 4.016 3.960 -0.000 0.000 0.256 101 G HA3 0.056 4.016 3.960 -0.000 0.000 0.256 101 G C 0.262 175.154 174.900 -0.012 0.000 0.977 101 G CA 1.454 46.550 45.100 -0.007 0.000 0.652 101 G HN 2.328 nan 8.290 nan 0.000 0.531 102 K N -1.909 118.488 120.400 -0.005 0.000 2.610 102 K HA 0.792 5.112 4.320 -0.000 0.000 0.278 102 K C -0.818 175.791 176.600 0.015 0.000 0.964 102 K CA -0.457 55.823 56.287 -0.012 0.000 0.859 102 K CB 1.114 33.619 32.500 0.010 0.000 1.434 102 K HN 1.530 nan 8.250 nan 0.000 0.410 103 A N 2.554 125.355 122.820 -0.033 0.000 2.594 103 A HA 0.842 5.162 4.320 -0.000 0.000 0.291 103 A C -1.211 176.335 177.584 -0.063 0.000 1.105 103 A CA -1.104 50.958 52.037 0.042 0.000 0.694 103 A CB 1.723 20.834 19.000 0.185 0.000 1.291 103 A HN 0.890 nan 8.150 nan 0.000 0.410 104 M N 0.183 119.775 119.600 -0.014 0.000 2.446 104 M HA 0.813 5.292 4.480 -0.000 0.000 0.294 104 M C -1.904 174.350 176.300 -0.077 0.000 1.158 104 M CA -0.797 54.395 55.300 -0.181 0.000 0.899 104 M CB 1.995 34.408 32.600 -0.312 0.000 1.687 104 M HN 0.298 nan 8.290 nan 0.000 0.455 105 V N 1.601 121.468 119.914 -0.078 0.000 2.487 105 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 105 V C -0.409 175.689 176.094 0.006 0.000 1.028 105 V CA -0.276 62.070 62.300 0.076 0.000 0.860 105 V CB 2.078 34.050 31.823 0.248 0.000 0.991 105 V HN 1.032 nan 8.190 nan 0.000 0.427 106 T N 3.840 118.374 114.554 -0.034 0.000 2.856 106 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 106 T C -0.694 173.923 174.700 -0.139 0.000 1.008 106 T CA -0.489 61.500 62.100 -0.185 0.000 0.997 106 T CB 1.956 70.639 68.868 -0.308 0.000 0.992 106 T HN 0.355 nan 8.240 nan 0.000 0.454 107 V N 3.461 123.235 119.914 -0.234 0.000 2.483 107 V HA 0.512 4.632 4.120 -0.000 0.000 0.297 107 V C -1.157 174.802 176.094 -0.224 0.000 1.027 107 V CA -0.884 61.353 62.300 -0.105 0.000 0.855 107 V CB 1.124 32.927 31.823 -0.034 0.000 0.995 107 V HN 0.801 nan 8.190 nan 0.000 0.424 108 F N 2.393 122.320 119.950 -0.039 0.000 2.420 108 F HA 0.446 4.972 4.527 -0.000 0.000 0.342 108 F C 0.459 176.170 175.800 -0.149 0.000 1.113 108 F CA -0.550 57.352 58.000 -0.165 0.000 1.059 108 F CB 1.338 40.078 39.000 -0.433 0.000 1.128 108 F HN 0.411 nan 8.300 nan 0.000 0.475 109 D N 2.551 123.033 120.400 0.137 0.000 2.456 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.219 109 D C 0.630 176.970 176.300 0.068 0.000 1.126 109 D CA -0.084 54.002 54.000 0.142 0.000 0.890 109 D CB 0.072 40.995 40.800 0.205 0.000 1.025 109 D HN 0.446 nan 8.370 nan 0.000 0.511 110 H N 2.757 121.881 119.070 0.090 0.000 2.547 110 H HA 0.180 4.736 4.556 -0.000 0.000 0.274 110 H C 1.733 177.048 175.328 -0.021 0.000 1.024 110 H CA 0.653 56.722 56.048 0.035 0.000 1.155 110 H CB 0.361 30.135 29.762 0.020 0.000 1.344 110 H HN 0.723 nan 8.280 nan 0.000 0.598 111 G N 1.500 110.322 108.800 0.037 0.000 4.365 111 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.214 111 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.214 111 G C 1.087 175.947 174.900 -0.067 0.000 1.450 111 G CA 0.380 45.473 45.100 -0.011 0.000 0.937 111 G HN 0.534 nan 8.290 nan 0.000 0.625 112 D N 1.277 121.652 120.400 -0.041 0.000 2.349 112 D HA 0.269 4.909 4.640 -0.000 0.000 0.214 112 D C 0.841 177.095 176.300 -0.076 0.000 1.063 112 D CA 0.669 54.635 54.000 -0.058 0.000 0.847 112 D CB 0.670 41.450 40.800 -0.034 0.000 0.933 112 D HN 0.567 nan 8.370 nan 0.000 0.513 113 K N -0.795 119.563 120.400 -0.071 0.000 2.522 113 K HA 0.389 4.709 4.320 -0.000 0.000 0.275 113 K C -1.811 174.763 176.600 -0.043 0.000 1.006 113 K CA -0.775 55.499 56.287 -0.021 0.000 0.890 113 K CB 2.092 34.638 32.500 0.078 0.000 1.475 113 K HN -0.194 nan 8.250 nan 0.000 0.441 114 Y N 1.465 121.907 120.300 0.237 0.000 2.326 114 Y HA 0.229 4.779 4.550 -0.000 0.000 0.331 114 Y C -0.301 175.696 175.900 0.162 0.000 0.962 114 Y CA -0.618 57.594 58.100 0.185 0.000 1.167 114 Y CB 1.949 40.544 38.460 0.225 0.000 1.148 114 Y HN 0.385 nan 8.280 nan 0.000 0.463 115 Q N 3.162 123.127 119.800 0.275 0.000 2.274 115 Q HA 0.615 4.955 4.340 -0.000 0.000 0.256 115 Q C -1.541 174.622 176.000 0.272 0.000 0.927 115 Q CA -0.531 55.428 55.803 0.260 0.000 0.939 115 Q CB 1.041 29.945 28.738 0.277 0.000 1.201 115 Q HN 0.538 nan 8.270 nan 0.000 0.426 116 V N 4.984 125.004 119.914 0.177 0.000 2.384 116 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 116 V C -0.484 175.702 176.094 0.153 0.000 1.020 116 V CA -0.653 61.745 62.300 0.163 0.000 0.850 116 V CB 1.700 33.620 31.823 0.162 0.000 0.987 116 V HN 0.590 nan 8.190 nan 0.000 0.436 117 V N 6.281 126.291 119.914 0.161 0.000 2.495 117 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 117 V C -0.238 175.905 176.094 0.082 0.000 1.031 117 V CA -0.510 61.869 62.300 0.132 0.000 0.871 117 V CB 2.082 34.024 31.823 0.197 0.000 0.988 117 V HN 0.675 nan 8.190 nan 0.000 0.432 118 I N 4.836 125.430 120.570 0.040 0.000 2.354 118 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 118 I C 0.703 176.820 176.117 -0.000 0.000 1.007 118 I CA 0.035 61.328 61.300 -0.012 0.000 1.167 118 I CB 0.544 38.438 38.000 -0.176 0.000 1.320 118 I HN 0.927 nan 8.210 nan 0.000 0.458 119 N N 4.159 122.878 118.700 0.032 0.000 2.213 119 N HA -0.291 4.449 4.740 -0.000 0.000 0.179 119 N C 0.499 176.041 175.510 0.053 0.000 0.626 119 N CA 1.728 54.809 53.050 0.051 0.000 1.436 119 N CB -0.439 38.090 38.487 0.071 0.000 1.439 119 N HN 0.684 nan 8.380 nan 0.000 0.407 120 E N 0.950 121.182 120.200 0.053 0.000 2.526 120 E HA 0.156 4.506 4.350 -0.000 0.000 0.208 120 E C -0.360 176.271 176.600 0.053 0.000 0.997 120 E CA -0.031 56.405 56.400 0.059 0.000 0.961 120 E CB 0.653 30.385 29.700 0.053 0.000 1.030 120 E HN 0.179 nan 8.360 nan 0.000 0.483 121 K N 1.982 122.405 120.400 0.038 0.000 2.248 121 K HA 0.179 4.499 4.320 -0.000 0.000 0.281 121 K C -0.688 175.935 176.600 0.037 0.000 1.054 121 K CA -0.102 56.202 56.287 0.027 0.000 0.903 121 K CB 1.022 33.526 32.500 0.006 0.000 1.077 121 K HN -0.191 nan 8.250 nan 0.000 0.474 122 T N 3.141 117.721 114.554 0.043 0.000 2.834 122 T HA 0.028 4.378 4.350 -0.000 0.000 0.298 122 T C 1.261 175.974 174.700 0.023 0.000 0.966 122 T CA -0.398 61.734 62.100 0.053 0.000 1.141 122 T CB 0.870 69.764 68.868 0.045 0.000 0.905 122 T HN 0.551 nan 8.240 nan 0.000 0.535 123 V N 2.438 122.363 119.914 0.018 0.000 3.431 123 V HA 0.583 4.703 4.120 -0.000 0.000 0.253 123 V C 0.489 176.535 176.094 -0.081 0.000 1.184 123 V CA 0.232 62.527 62.300 -0.008 0.000 1.104 123 V CB -0.241 31.605 31.823 0.039 0.000 0.799 123 V HN 0.783 nan 8.190 nan 0.000 0.462 124 I N -0.155 120.345 120.570 -0.117 0.000 2.763 124 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 124 I C -1.916 174.146 176.117 -0.091 0.000 1.610 124 I CA -0.404 60.781 61.300 -0.191 0.000 1.002 124 I CB 2.160 39.844 38.000 -0.527 0.000 1.416 124 I HN -0.017 nan 8.210 nan 0.000 0.479 125 Q N 5.762 125.539 119.800 -0.038 0.000 2.509 125 Q HA 0.230 4.570 4.340 -0.000 0.000 0.236 125 Q C -1.371 174.667 176.000 0.063 0.000 1.073 125 Q CA -0.431 55.400 55.803 0.047 0.000 0.867 125 Q CB 1.292 30.049 28.738 0.032 0.000 1.181 125 Q HN 0.520 nan 8.270 nan 0.000 0.526 126 Y N 1.743 122.031 120.300 -0.021 0.000 2.377 126 Y HA 0.059 4.609 4.550 -0.000 0.000 0.330 126 Y C -0.004 175.936 175.900 0.066 0.000 1.108 126 Y CA 0.323 58.431 58.100 0.013 0.000 1.308 126 Y CB 0.924 39.439 38.460 0.091 0.000 1.216 126 Y HN 0.237 nan 8.280 nan 0.000 0.518 127 T N 7.553 121.803 114.554 -0.506 0.000 2.727 127 T HA 0.196 4.546 4.350 -0.000 0.000 0.298 127 T C -0.395 173.979 174.700 -0.542 0.000 0.942 127 T CA -0.817 61.058 62.100 -0.375 0.000 0.997 127 T CB 0.015 68.719 68.868 -0.273 0.000 0.917 127 T HN 0.481 nan 8.240 nan 0.000 0.487 128 K N 3.564 123.853 120.400 -0.185 0.000 2.405 128 K HA -0.054 4.266 4.320 -0.000 0.000 0.276 128 K C 1.267 177.863 176.600 -0.007 0.000 1.099 128 K CA 0.308 56.599 56.287 0.007 0.000 1.120 128 K CB 0.411 32.893 32.500 -0.030 0.000 0.877 128 K HN 0.670 nan 8.250 nan 0.000 0.472 129 Q N 1.782 121.639 119.800 0.096 0.000 2.389 129 Q HA 0.076 4.416 4.340 -0.000 0.000 0.204 129 Q C 0.264 176.339 176.000 0.124 0.000 0.944 129 Q CA 0.718 56.577 55.803 0.092 0.000 0.908 129 Q CB 0.297 29.132 28.738 0.163 0.000 1.002 129 Q HN 0.546 nan 8.270 nan 0.000 0.493 130 I N -0.492 120.184 120.570 0.177 0.000 2.686 130 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 130 I C -0.609 175.592 176.117 0.139 0.000 1.114 130 I CA -0.635 60.754 61.300 0.149 0.000 1.038 130 I CB 2.529 40.636 38.000 0.178 0.000 1.238 130 I HN -0.187 nan 8.210 nan 0.000 0.420 131 S N 1.924 117.678 115.700 0.090 0.000 2.718 131 S HA 0.976 5.446 4.470 -0.000 0.000 0.300 131 S C -0.047 174.600 174.600 0.078 0.000 1.117 131 S CA -0.297 57.942 58.200 0.065 0.000 1.002 131 S CB 2.063 65.281 63.200 0.031 0.000 1.092 131 S HN 1.093 nan 8.310 nan 0.000 0.542 132 G N 0.653 109.495 108.800 0.069 0.000 2.339 132 G HA2 0.252 4.212 3.960 -0.000 0.000 0.381 132 G HA3 0.252 4.212 3.960 -0.000 0.000 0.381 132 G C -0.692 174.262 174.900 0.090 0.000 1.400 132 G CA -0.456 44.688 45.100 0.072 0.000 1.002 132 G HN 0.923 nan 8.290 nan 0.000 0.633 133 T N -1.275 113.323 114.554 0.074 0.000 2.845 133 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 133 T C 0.429 175.175 174.700 0.077 0.000 0.980 133 T CA 0.013 62.160 62.100 0.078 0.000 1.071 133 T CB 1.540 70.441 68.868 0.055 0.000 0.941 133 T HN 0.753 nan 8.240 nan 0.000 0.487 134 T N 2.903 117.509 114.554 0.088 0.000 2.814 134 T HA 0.313 4.663 4.350 -0.000 0.000 0.297 134 T C 1.331 176.040 174.700 0.014 0.000 0.956 134 T CA -0.332 61.801 62.100 0.055 0.000 1.123 134 T CB 0.699 69.601 68.868 0.057 0.000 0.902 134 T HN 0.870 nan 8.240 nan 0.000 0.528 135 S N 1.135 116.830 115.700 -0.009 0.000 2.559 135 S HA 0.314 4.784 4.470 -0.000 0.000 0.226 135 S C 0.606 175.170 174.600 -0.059 0.000 1.030 135 S CA -0.407 57.779 58.200 -0.024 0.000 0.956 135 S CB 0.290 63.483 63.200 -0.011 0.000 0.900 135 S HN 0.724 nan 8.310 nan 0.000 0.510 136 S N 0.486 116.142 115.700 -0.073 0.000 2.565 136 S HA 0.781 5.251 4.470 -0.000 0.000 0.269 136 S C -1.481 173.066 174.600 -0.088 0.000 1.153 136 S CA -1.047 57.092 58.200 -0.101 0.000 0.835 136 S CB 1.172 64.324 63.200 -0.081 0.000 1.122 136 S HN 0.277 nan 8.310 nan 0.000 0.462 137 L N 1.570 122.745 121.223 -0.081 0.000 2.409 137 L HA 0.861 5.201 4.340 -0.000 0.000 0.262 137 L C -0.490 176.398 176.870 0.031 0.000 0.992 137 L CA -0.760 54.079 54.840 -0.001 0.000 0.817 137 L CB 2.540 44.640 42.059 0.069 0.000 1.350 137 L HN 1.012 nan 8.230 nan 0.000 0.411 138 S N 0.218 115.956 115.700 0.063 0.000 2.570 138 S HA 0.663 5.133 4.470 -0.000 0.000 0.286 138 S C -1.511 173.186 174.600 0.161 0.000 1.099 138 S CA -0.700 57.557 58.200 0.094 0.000 0.913 138 S CB 2.197 65.432 63.200 0.059 0.000 1.085 138 S HN 0.522 nan 8.310 nan 0.000 0.480 139 Y N 2.092 122.405 120.300 0.021 0.000 2.426 139 Y HA 0.507 5.057 4.550 -0.000 0.000 0.325 139 Y C -1.158 174.759 175.900 0.028 0.000 0.989 139 Y CA -1.532 56.571 58.100 0.004 0.000 1.284 139 Y CB 0.469 38.942 38.460 0.023 0.000 1.104 139 Y HN 0.906 nan 8.280 nan 0.000 0.481 140 N N 3.368 122.063 118.700 -0.007 0.000 2.417 140 N HA 0.720 5.460 4.740 -0.000 0.000 0.300 140 N C -1.069 174.337 175.510 -0.174 0.000 1.102 140 N CA -0.671 52.313 53.050 -0.111 0.000 0.886 140 N CB 1.649 40.161 38.487 0.041 0.000 1.203 140 N HN 0.450 nan 8.380 nan 0.000 0.496 141 S N -0.263 115.314 115.700 -0.205 0.000 2.618 141 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 141 S C -0.822 173.726 174.600 -0.088 0.000 1.138 141 S CA -0.713 57.395 58.200 -0.154 0.000 0.844 141 S CB 2.069 65.128 63.200 -0.236 0.000 1.127 141 S HN 0.357 nan 8.310 nan 0.000 0.474 142 T N 2.115 116.632 114.554 -0.061 0.000 2.767 142 T HA 0.297 4.647 4.350 -0.000 0.000 0.288 142 T C -0.139 174.533 174.700 -0.048 0.000 0.963 142 T CA -0.319 61.755 62.100 -0.043 0.000 1.019 142 T CB 0.824 69.672 68.868 -0.033 0.000 0.923 142 T HN 0.585 nan 8.240 nan 0.000 0.468 143 E N 2.096 122.271 120.200 -0.042 0.000 3.072 143 E HA 0.129 4.479 4.350 -0.000 0.000 0.241 143 E C 1.408 177.989 176.600 -0.032 0.000 0.962 143 E CA 1.498 57.876 56.400 -0.038 0.000 0.955 143 E CB -0.718 28.965 29.700 -0.028 0.000 0.899 143 E HN 0.916 nan 8.360 nan 0.000 0.547 144 G N 3.276 112.057 108.800 -0.032 0.000 2.189 144 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 144 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 144 G C 0.744 175.628 174.900 -0.026 0.000 0.975 144 G CA 0.988 46.074 45.100 -0.024 0.000 0.644 144 G HN 0.958 nan 8.290 nan 0.000 0.537 145 T N -2.260 112.274 114.554 -0.034 0.000 3.266 145 T HA 0.629 4.979 4.350 -0.000 0.000 0.278 145 T C 0.565 175.231 174.700 -0.055 0.000 1.010 145 T CA 0.863 62.939 62.100 -0.040 0.000 0.909 145 T CB 0.837 69.682 68.868 -0.038 0.000 1.122 145 T HN 0.774 nan 8.240 nan 0.000 0.536 146 S N 1.396 117.068 115.700 -0.046 0.000 2.580 146 S HA 0.391 4.861 4.470 -0.000 0.000 0.274 146 S C 1.332 175.871 174.600 -0.103 0.000 1.329 146 S CA -0.841 57.326 58.200 -0.056 0.000 1.036 146 S CB 0.036 63.261 63.200 0.041 0.000 0.919 146 S HN 0.586 nan 8.310 nan 0.000 0.515 147 I N 0.828 121.241 120.570 -0.262 0.000 3.793 147 I HA 0.395 4.565 4.170 -0.000 0.000 0.315 147 I C -0.778 175.212 176.117 -0.211 0.000 1.275 147 I CA -0.087 61.003 61.300 -0.350 0.000 1.214 147 I CB -0.078 37.557 38.000 -0.609 0.000 1.018 147 I HN 0.226 nan 8.210 nan 0.000 0.439 148 F N 1.236 121.095 119.950 -0.152 0.000 2.618 148 F HA 0.524 5.051 4.527 -0.000 0.000 0.332 148 F C 0.874 176.659 175.800 -0.025 0.000 1.061 148 F CA -2.143 55.767 58.000 -0.150 0.000 0.974 148 F CB 1.377 40.229 39.000 -0.246 0.000 1.310 148 F HN -0.062 nan 8.300 nan 0.000 0.491 149 S N -1.100 114.698 115.700 0.162 0.000 2.569 149 S HA 0.068 4.538 4.470 -0.000 0.000 0.274 149 S C 1.200 175.930 174.600 0.216 0.000 1.353 149 S CA 0.137 58.407 58.200 0.117 0.000 1.023 149 S CB 0.415 63.641 63.200 0.043 0.000 0.876 149 S HN 0.797 nan 8.310 nan 0.000 0.540 150 T N -1.706 112.950 114.554 0.169 0.000 2.929 150 T HA 0.008 4.358 4.350 -0.000 0.000 0.271 150 T C 0.488 175.352 174.700 0.272 0.000 1.085 150 T CA 0.617 62.834 62.100 0.195 0.000 1.125 150 T CB -0.527 68.398 68.868 0.095 0.000 0.874 150 T HN 0.457 nan 8.240 nan 0.000 0.494 151 V N 1.254 121.291 119.914 0.204 0.000 2.588 151 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 151 V C -0.517 175.637 176.094 0.100 0.000 1.042 151 V CA -1.046 61.363 62.300 0.182 0.000 0.877 151 V CB 2.111 33.998 31.823 0.106 0.000 0.996 151 V HN 0.154 nan 8.190 nan 0.000 0.425 152 V N 3.839 123.794 119.914 0.068 0.000 2.495 152 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 152 V C 0.027 176.166 176.094 0.075 0.000 1.031 152 V CA -0.632 61.637 62.300 -0.051 0.000 0.871 152 V CB 1.925 33.559 31.823 -0.316 0.000 0.988 152 V HN 0.876 nan 8.190 nan 0.000 0.432 153 E N 2.965 123.225 120.200 0.100 0.000 2.259 153 E HA 0.643 4.993 4.350 -0.000 0.000 0.281 153 E C -0.392 176.330 176.600 0.204 0.000 1.027 153 E CA -0.290 56.195 56.400 0.142 0.000 0.838 153 E CB 1.934 31.695 29.700 0.101 0.000 1.066 153 E HN 0.767 nan 8.360 nan 0.000 0.401 154 A N 2.950 125.864 122.820 0.156 0.000 2.356 154 A HA 0.537 4.857 4.320 -0.000 0.000 0.310 154 A C -0.850 176.765 177.584 0.052 0.000 1.075 154 A CA -0.622 51.427 52.037 0.021 0.000 0.746 154 A CB 1.253 20.213 19.000 -0.067 0.000 1.221 154 A HN 0.354 nan 8.150 nan 0.000 0.443 155 V N 2.404 122.283 119.914 -0.058 0.000 2.487 155 V HA 0.673 4.793 4.120 -0.000 0.000 0.298 155 V C 0.219 176.121 176.094 -0.321 0.000 1.028 155 V CA -0.213 61.990 62.300 -0.161 0.000 0.860 155 V CB 1.882 33.640 31.823 -0.108 0.000 0.991 155 V HN 1.081 nan 8.190 nan 0.000 0.427 156 T N 1.377 115.746 114.554 -0.308 0.000 2.856 156 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 156 T C -1.152 173.324 174.700 -0.373 0.000 1.008 156 T CA -0.579 61.373 62.100 -0.246 0.000 0.997 156 T CB 1.288 70.135 68.868 -0.036 0.000 0.992 156 T HN 0.354 nan 8.240 nan 0.000 0.454 157 Y N 1.889 122.182 120.300 -0.012 0.000 2.388 157 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 157 Y C 0.936 176.848 175.900 0.019 0.000 0.963 157 Y CA -0.791 57.312 58.100 0.006 0.000 1.240 157 Y CB 1.461 39.923 38.460 0.004 0.000 1.118 157 Y HN 1.003 nan 8.280 nan 0.000 0.484 158 T N -1.599 113.037 114.554 0.136 0.000 2.942 158 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 158 T C 0.721 175.476 174.700 0.092 0.000 1.044 158 T CA -0.538 61.623 62.100 0.102 0.000 1.023 158 T CB 1.765 70.675 68.868 0.071 0.000 1.123 158 T HN 1.095 nan 8.240 nan 0.000 0.512 159 G N 0.514 109.361 108.800 0.078 0.000 2.171 159 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.238 159 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.238 159 G C 0.410 175.351 174.900 0.068 0.000 1.039 159 G CA 0.329 45.468 45.100 0.065 0.000 0.759 159 G HN 0.763 nan 8.290 nan 0.000 0.501 160 L N -0.289 120.981 121.223 0.079 0.000 2.056 160 L HA 0.376 4.716 4.340 -0.000 0.000 0.202 160 L C 2.466 179.372 176.870 0.060 0.000 1.086 160 L CA 1.143 56.027 54.840 0.074 0.000 0.758 160 L CB -1.113 41.000 42.059 0.091 0.000 0.912 160 L HN 0.492 nan 8.230 nan 0.000 0.446 161 A N 0.000 122.858 122.820 0.063 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.068 52.037 0.051 0.000 0.836 161 A CB 0.000 19.033 19.000 0.055 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486