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 2v9i_1_B DATA FIRST_RESID 2 DATA SEQUENCE QNITQSWFVQ GMIKATTDAW LKGWDERNGG NLTLRLDDAD IAPYHDNFHQ DATA SEQUENCE QPRYIPLSQP MPLLANTPFI VTGSGKFFRN VQLDPAANLG IVKVDSDGAG DATA SEQUENCE YHILWGLTNE AVPTSELPAH FLSHCERIKA TNGKDRVIMH CHATNLIALT DATA SEQUENCE YVLENDTAVF TRQLWEGSTE CLVVFPDGVG ILPWMVPGTD AIGQATAQEM DATA SEQUENCE QKHSLVLWPF HGVFGSGPTL DETFGLIDTA EKSAQVLVKV YSMGGMWQTI DATA SEQUENCE SREELIALGK RFGVTPLASA LA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.060 176.000 0.100 0.000 1.003 2 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 2 Q CB 0.000 28.860 28.738 0.203 0.000 1.108 3 N N 2.043 120.782 118.700 0.065 0.000 1.437 3 N HA -0.193 4.547 4.740 0.000 0.000 0.365 3 N C 0.656 176.113 175.510 -0.089 0.000 1.215 3 N CA 0.561 53.625 53.050 0.023 0.000 0.804 3 N CB 0.184 38.682 38.487 0.019 0.000 1.029 3 N HN 0.715 nan 8.380 nan 0.000 0.526 4 I N 2.564 122.992 120.570 -0.236 0.000 2.399 4 I HA -0.349 3.821 4.170 0.000 0.000 0.254 4 I C 2.080 177.753 176.117 -0.740 0.000 1.146 4 I CA 1.737 62.547 61.300 -0.816 0.000 1.412 4 I CB -0.050 37.438 38.000 -0.853 0.000 1.076 4 I HN 0.702 nan 8.210 nan 0.000 0.432 5 T N -1.983 112.363 114.554 -0.347 0.000 2.977 5 T HA -0.153 4.198 4.350 0.000 0.000 0.271 5 T C 1.538 176.074 174.700 -0.272 0.000 1.105 5 T CA 0.782 62.741 62.100 -0.235 0.000 1.116 5 T CB -0.178 68.682 68.868 -0.014 0.000 0.878 5 T HN 0.363 nan 8.240 nan 0.000 0.509 6 Q N 1.829 121.465 119.800 -0.273 0.000 2.319 6 Q HA 0.252 4.592 4.340 0.000 0.000 0.202 6 Q C 1.169 176.998 176.000 -0.285 0.000 0.896 6 Q CA 0.102 55.785 55.803 -0.200 0.000 0.942 6 Q CB 0.228 28.918 28.738 -0.080 0.000 1.083 6 Q HN 0.801 nan 8.270 nan 0.000 0.510 7 S N 0.480 115.800 115.700 -0.633 0.000 2.580 7 S HA 0.015 4.485 4.470 0.000 0.000 0.266 7 S C 1.226 175.450 174.600 -0.627 0.000 1.354 7 S CA -0.593 57.102 58.200 -0.841 0.000 1.008 7 S CB 0.360 62.359 63.200 -2.001 0.000 0.898 7 S HN 0.562 nan 8.310 nan 0.000 0.555 8 W N 2.011 123.094 121.300 -0.362 0.000 2.374 8 W HA -0.141 4.519 4.660 -0.000 0.000 0.288 8 W C 1.327 177.752 176.519 -0.157 0.000 1.218 8 W CA 1.007 58.255 57.345 -0.162 0.000 1.245 8 W CB -1.171 28.293 29.460 0.007 0.000 1.126 8 W HN 0.816 nan 8.180 nan 0.000 0.545 9 F N 0.407 119.723 119.950 -1.056 0.000 2.335 9 F HA 0.123 4.650 4.527 0.000 0.000 0.296 9 F C 2.164 177.672 175.800 -0.488 0.000 1.091 9 F CA 0.616 57.976 58.000 -1.066 0.000 1.399 9 F CB -1.584 36.493 39.000 -1.539 0.000 1.067 9 F HN -0.257 nan 8.300 nan 0.000 0.520 10 V N 0.757 120.183 119.914 -0.813 0.000 2.358 10 V HA -0.205 3.915 4.120 0.000 0.000 0.246 10 V C 2.622 178.568 176.094 -0.246 0.000 1.047 10 V CA 1.721 63.768 62.300 -0.421 0.000 1.035 10 V CB -0.714 30.799 31.823 -0.516 0.000 0.658 10 V HN 0.327 nan 8.190 nan 0.000 0.452 11 Q N 0.395 120.036 119.800 -0.265 0.000 2.061 11 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 11 Q C 2.414 178.384 176.000 -0.048 0.000 0.984 11 Q CA 2.061 57.791 55.803 -0.122 0.000 0.846 11 Q CB -0.964 27.719 28.738 -0.092 0.000 0.902 11 Q HN 0.674 nan 8.270 nan 0.000 0.421 12 G N 0.674 109.475 108.800 0.002 0.000 2.421 12 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 12 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 12 G C 1.454 176.372 174.900 0.029 0.000 1.171 12 G CA 0.859 46.005 45.100 0.076 0.000 0.775 12 G HN 0.174 nan 8.290 nan 0.000 0.543 13 M N 0.352 119.954 119.600 0.003 0.000 2.108 13 M HA 0.010 4.490 4.480 0.000 0.000 0.261 13 M C 2.643 178.903 176.300 -0.066 0.000 1.066 13 M CA 1.056 56.343 55.300 -0.022 0.000 1.107 13 M CB -0.977 31.614 32.600 -0.014 0.000 1.356 13 M HN 0.243 nan 8.290 nan 0.000 0.406 14 I N -0.398 120.137 120.570 -0.060 0.000 2.226 14 I HA -0.307 3.863 4.170 0.000 0.000 0.245 14 I C 2.656 178.738 176.117 -0.058 0.000 1.100 14 I CA 1.156 62.420 61.300 -0.060 0.000 1.374 14 I CB -0.434 37.538 38.000 -0.046 0.000 1.057 14 I HN 0.330 nan 8.210 nan 0.000 0.413 15 K N 1.324 121.692 120.400 -0.054 0.000 2.026 15 K HA -0.183 4.137 4.320 0.000 0.000 0.208 15 K C 2.145 178.686 176.600 -0.099 0.000 1.048 15 K CA 1.646 57.890 56.287 -0.071 0.000 0.929 15 K CB -0.118 32.342 32.500 -0.065 0.000 0.713 15 K HN 0.298 nan 8.250 nan 0.000 0.439 16 A N 0.504 123.287 122.820 -0.061 0.000 2.067 16 A HA -0.104 4.216 4.320 0.000 0.000 0.219 16 A C 1.910 179.510 177.584 0.028 0.000 1.158 16 A CA 2.032 54.061 52.037 -0.013 0.000 0.661 16 A CB -0.511 18.557 19.000 0.114 0.000 0.801 16 A HN 0.620 nan 8.150 nan 0.000 0.452 17 T N -4.936 109.557 114.554 -0.102 0.000 3.023 17 T HA 0.013 4.363 4.350 0.000 0.000 0.249 17 T C 1.775 176.531 174.700 0.092 0.000 1.050 17 T CA 1.220 63.169 62.100 -0.253 0.000 1.088 17 T CB -0.340 68.143 68.868 -0.642 0.000 0.946 17 T HN 0.206 nan 8.240 nan 0.000 0.480 18 T N 2.453 117.049 114.554 0.070 0.000 2.701 18 T HA -0.084 4.266 4.350 0.000 0.000 0.263 18 T C 1.650 176.463 174.700 0.188 0.000 1.040 18 T CA 1.508 63.713 62.100 0.176 0.000 1.147 18 T CB -0.601 68.314 68.868 0.078 0.000 0.865 18 T HN 0.316 nan 8.240 nan 0.000 0.426 19 D N 1.336 121.765 120.400 0.048 0.000 2.133 19 D HA -0.063 4.577 4.640 0.000 0.000 0.195 19 D C 2.272 178.619 176.300 0.078 0.000 0.997 19 D CA 1.350 55.324 54.000 -0.044 0.000 0.840 19 D CB -0.424 40.143 40.800 -0.388 0.000 0.947 19 D HN 0.410 nan 8.370 nan 0.000 0.452 20 A N 0.743 123.752 122.820 0.314 0.000 1.897 20 A HA -0.138 4.182 4.320 0.000 0.000 0.215 20 A C 2.169 179.843 177.584 0.149 0.000 1.181 20 A CA 1.164 53.363 52.037 0.270 0.000 0.620 20 A CB -1.208 18.200 19.000 0.680 0.000 0.821 20 A HN 0.511 nan 8.150 nan 0.000 0.443 21 W N 0.840 122.244 121.300 0.173 0.000 2.317 21 W HA -0.232 4.428 4.660 -0.000 0.000 0.318 21 W C 1.509 178.013 176.519 -0.024 0.000 1.227 21 W CA 1.894 59.295 57.345 0.094 0.000 1.269 21 W CB -0.452 29.090 29.460 0.136 0.000 1.155 21 W HN 0.293 nan 8.180 nan 0.000 0.484 22 L N 1.065 122.132 121.223 -0.259 0.000 2.131 22 L HA -0.223 4.117 4.340 0.000 0.000 0.210 22 L C 2.642 179.244 176.870 -0.446 0.000 1.092 22 L CA 1.134 55.730 54.840 -0.405 0.000 0.759 22 L CB -0.715 41.256 42.059 -0.146 0.000 0.903 22 L HN -0.161 nan 8.230 nan 0.000 0.435 23 K N 0.050 120.134 120.400 -0.527 0.000 2.283 23 K HA 0.003 4.323 4.320 0.000 0.000 0.202 23 K C 1.389 177.651 176.600 -0.563 0.000 1.048 23 K CA 0.987 56.833 56.287 -0.736 0.000 0.948 23 K CB -0.217 31.230 32.500 -1.754 0.000 0.742 23 K HN 0.418 nan 8.250 nan 0.000 0.458 24 G N 0.033 108.548 108.800 -0.474 0.000 2.134 24 G HA2 -0.143 3.817 3.960 0.000 0.000 0.209 24 G HA3 -0.143 3.817 3.960 0.000 0.000 0.209 24 G C 0.251 175.190 174.900 0.066 0.000 0.993 24 G CA 0.034 44.983 45.100 -0.251 0.000 0.669 24 G HN 0.175 nan 8.290 nan 0.000 0.519 25 W N 0.882 122.132 121.300 -0.083 0.000 3.197 25 W HA 0.393 5.054 4.660 0.001 0.000 0.274 25 W C 0.326 176.762 176.519 -0.138 0.000 1.297 25 W CA -0.022 57.279 57.345 -0.074 0.000 1.662 25 W CB 0.228 29.640 29.460 -0.081 0.000 1.106 25 W HN 0.273 nan 8.180 nan 0.000 0.663 26 D N 1.609 122.069 120.400 0.100 0.000 2.849 26 D HA -0.022 4.618 4.640 0.000 0.000 0.314 26 D C 0.202 176.537 176.300 0.059 0.000 1.210 26 D CA 0.024 53.951 54.000 -0.123 0.000 0.756 26 D CB 0.943 41.532 40.800 -0.351 0.000 1.222 26 D HN 0.055 nan 8.370 nan 0.000 0.521 27 E N 1.503 121.733 120.200 0.052 0.000 2.481 27 E HA -0.055 4.295 4.350 0.000 0.000 0.263 27 E C 0.808 177.279 176.600 -0.214 0.000 0.992 27 E CA 0.094 56.531 56.400 0.061 0.000 0.938 27 E CB 1.749 31.478 29.700 0.048 0.000 0.933 27 E HN 0.371 nan 8.360 nan 0.000 0.453 28 R N 2.264 122.484 120.500 -0.466 0.000 3.772 28 R HA -0.316 4.024 4.340 0.000 0.000 0.480 28 R C 0.789 176.309 176.300 -1.300 0.000 0.241 28 R CA 2.296 57.675 56.100 -1.202 0.000 1.508 28 R CB -1.425 28.566 30.300 -0.515 0.000 0.956 28 R HN 0.920 nan 8.270 nan 0.000 0.583 29 N N 0.884 119.187 118.700 -0.661 0.000 2.251 29 N HA 0.126 4.866 4.740 0.000 0.000 0.217 29 N C 0.068 175.436 175.510 -0.238 0.000 1.124 29 N CA 0.589 53.495 53.050 -0.239 0.000 0.843 29 N CB 0.629 39.164 38.487 0.081 0.000 1.024 29 N HN 0.571 nan 8.380 nan 0.000 0.501 30 G N -0.372 108.210 108.800 -0.363 0.000 2.406 30 G HA2 0.491 4.451 3.960 0.000 0.000 0.251 30 G HA3 0.491 4.451 3.960 0.000 0.000 0.251 30 G C 0.416 174.778 174.900 -0.897 0.000 1.271 30 G CA 0.268 45.056 45.100 -0.520 0.000 0.859 30 G HN 0.561 nan 8.290 nan 0.000 0.540 31 G N 1.257 109.577 108.800 -0.800 0.000 2.650 31 G HA2 0.334 4.294 3.960 0.000 0.000 0.686 31 G HA3 0.334 4.294 3.960 0.000 0.000 0.686 31 G C -0.750 173.977 174.900 -0.289 0.000 1.205 31 G CA -0.268 44.331 45.100 -0.835 0.000 0.781 31 G HN 1.841 nan 8.290 nan 0.000 0.648 32 N N -0.876 117.881 118.700 0.095 0.000 3.127 32 N HA 0.801 5.541 4.740 0.000 0.000 0.239 32 N C -1.211 174.514 175.510 0.359 0.000 1.407 32 N CA -1.072 52.172 53.050 0.324 0.000 0.891 32 N CB 1.684 40.259 38.487 0.147 0.000 1.447 32 N HN 0.932 nan 8.380 nan 0.000 0.507 33 L N -0.163 121.166 121.223 0.177 0.000 2.582 33 L HA 0.807 5.147 4.340 0.000 0.000 0.257 33 L C -1.468 175.468 176.870 0.110 0.000 0.974 33 L CA -0.468 54.515 54.840 0.240 0.000 0.851 33 L CB 2.465 44.617 42.059 0.156 0.000 1.424 33 L HN 1.079 nan 8.230 nan 0.000 0.412 34 T N 0.636 115.376 114.554 0.310 0.000 2.982 34 T HA 0.600 4.950 4.350 0.000 0.000 0.321 34 T C -1.492 173.515 174.700 0.512 0.000 1.229 34 T CA -0.631 61.683 62.100 0.358 0.000 1.044 34 T CB 2.056 71.153 68.868 0.382 0.000 1.184 34 T HN 0.367 nan 8.240 nan 0.000 0.477 35 L N 1.855 123.319 121.223 0.402 0.000 2.376 35 L HA 0.680 5.020 4.340 0.000 0.000 0.275 35 L C -0.020 176.955 176.870 0.174 0.000 0.987 35 L CA -0.875 54.157 54.840 0.320 0.000 0.828 35 L CB 1.817 43.996 42.059 0.200 0.000 1.249 35 L HN 0.914 nan 8.230 nan 0.000 0.409 36 R N 4.991 125.504 120.500 0.022 0.000 2.316 36 R HA 0.563 4.903 4.340 0.000 0.000 0.314 36 R C -1.169 174.937 176.300 -0.322 0.000 1.069 36 R CA -0.249 55.510 56.100 -0.568 0.000 0.959 36 R CB 0.353 30.349 30.300 -0.508 0.000 0.987 36 R HN 0.806 nan 8.270 nan 0.000 0.446 37 L N 2.510 123.468 121.223 -0.441 0.000 2.331 37 L HA 0.442 4.782 4.340 0.000 0.000 0.268 37 L C -0.192 176.544 176.870 -0.224 0.000 1.015 37 L CA -1.130 53.544 54.840 -0.277 0.000 0.807 37 L CB 1.526 43.320 42.059 -0.440 0.000 1.293 37 L HN 0.599 nan 8.230 nan 0.000 0.451 38 D N -0.560 119.776 120.400 -0.107 0.000 2.268 38 D HA 0.124 4.764 4.640 0.000 0.000 0.249 38 D C 0.308 176.566 176.300 -0.069 0.000 1.008 38 D CA -0.398 53.559 54.000 -0.071 0.000 0.939 38 D CB 1.512 42.312 40.800 -0.001 0.000 1.170 38 D HN 0.377 nan 8.370 nan 0.000 0.468 39 D N 0.874 121.247 120.400 -0.045 0.000 2.158 39 D HA -0.161 4.479 4.640 0.000 0.000 0.197 39 D C 1.709 178.021 176.300 0.020 0.000 0.995 39 D CA 1.146 55.139 54.000 -0.012 0.000 0.846 39 D CB -0.062 40.737 40.800 -0.001 0.000 0.941 39 D HN 0.451 nan 8.370 nan 0.000 0.456 40 A N 0.904 123.742 122.820 0.031 0.000 2.076 40 A HA -0.193 4.127 4.320 0.000 0.000 0.220 40 A C 1.753 179.412 177.584 0.126 0.000 1.160 40 A CA 1.509 53.585 52.037 0.064 0.000 0.653 40 A CB -0.222 18.812 19.000 0.057 0.000 0.801 40 A HN 0.081 nan 8.150 nan 0.000 0.455 41 D N 0.005 120.480 120.400 0.125 0.000 2.149 41 D HA -0.095 4.545 4.640 0.000 0.000 0.201 41 D C 1.908 178.356 176.300 0.246 0.000 0.972 41 D CA 1.741 55.876 54.000 0.224 0.000 0.835 41 D CB -0.214 40.585 40.800 -0.002 0.000 0.966 41 D HN 0.764 nan 8.370 nan 0.000 0.476 42 I N -2.208 118.412 120.570 0.083 0.000 3.462 42 I HA 0.245 4.415 4.170 0.000 0.000 0.290 42 I C 2.243 178.479 176.117 0.200 0.000 1.236 42 I CA 0.144 61.553 61.300 0.183 0.000 1.418 42 I CB -0.029 38.042 38.000 0.118 0.000 1.102 42 I HN -0.224 nan 8.210 nan 0.000 0.441 43 A N 2.867 125.767 122.820 0.134 0.000 1.892 43 A HA -0.084 4.236 4.320 0.000 0.000 0.218 43 A C 0.164 177.814 177.584 0.110 0.000 1.188 43 A CA 2.051 54.152 52.037 0.107 0.000 0.631 43 A CB -2.196 16.839 19.000 0.058 0.000 0.822 43 A HN 0.443 nan 8.150 nan 0.000 0.447 44 P HA -0.087 nan 4.420 nan 0.000 0.231 44 P C 0.004 176.963 177.300 -0.568 0.000 1.158 44 P CA 0.985 63.920 63.100 -0.275 0.000 0.763 44 P CB -0.232 31.224 31.700 -0.407 0.000 0.805 45 Y N -1.607 118.577 120.300 -0.193 0.000 2.636 45 Y HA 0.085 4.635 4.550 -0.000 0.000 0.260 45 Y C 2.423 177.912 175.900 -0.685 0.000 1.177 45 Y CA -0.446 57.425 58.100 -0.382 0.000 1.209 45 Y CB -0.771 37.499 38.460 -0.316 0.000 1.166 45 Y HN 0.194 nan 8.280 nan 0.000 0.531 46 H N -1.541 117.257 119.070 -0.453 0.000 2.456 46 H HA -0.106 4.450 4.556 0.000 0.000 0.296 46 H C 0.279 175.307 175.328 -0.500 0.000 1.079 46 H CA 1.416 57.067 56.048 -0.662 0.000 1.322 46 H CB -0.034 29.568 29.762 -0.266 0.000 1.388 46 H HN 0.294 nan 8.280 nan 0.000 0.538 47 D N 0.921 120.904 120.400 -0.695 0.000 2.363 47 D HA -0.048 4.592 4.640 0.000 0.000 0.226 47 D C 0.861 176.941 176.300 -0.367 0.000 1.020 47 D CA 0.216 53.999 54.000 -0.362 0.000 0.892 47 D CB -0.240 40.375 40.800 -0.309 0.000 0.900 47 D HN 0.512 nan 8.370 nan 0.000 0.531 48 N N -0.247 118.190 118.700 -0.439 0.000 2.467 48 N HA -0.035 4.705 4.740 0.000 0.000 0.184 48 N C -0.221 175.173 175.510 -0.194 0.000 1.106 48 N CA 0.175 52.996 53.050 -0.381 0.000 0.892 48 N CB 0.134 38.516 38.487 -0.176 0.000 0.969 48 N HN -0.008 nan 8.380 nan 0.000 0.454 49 F N 1.021 120.886 119.950 -0.143 0.000 2.515 49 F HA 0.184 4.711 4.527 0.000 0.000 0.353 49 F C 1.112 176.908 175.800 -0.008 0.000 1.213 49 F CA -0.816 57.213 58.000 0.049 0.000 1.194 49 F CB -0.285 38.786 39.000 0.118 0.000 1.488 49 F HN 0.205 nan 8.300 nan 0.000 0.619 50 H N 0.554 119.833 119.070 0.347 0.000 2.544 50 H HA 0.130 4.687 4.556 0.000 0.000 0.269 50 H C 0.316 175.734 175.328 0.150 0.000 0.970 50 H CA 0.532 56.700 56.048 0.201 0.000 1.219 50 H CB 0.569 30.422 29.762 0.151 0.000 1.421 50 H HN 0.446 nan 8.280 nan 0.000 0.555 51 Q N 0.702 120.648 119.800 0.244 0.000 2.351 51 Q HA 0.263 4.603 4.340 0.000 0.000 0.273 51 Q C -0.212 175.859 176.000 0.118 0.000 1.077 51 Q CA -0.714 55.178 55.803 0.148 0.000 0.843 51 Q CB 2.371 31.167 28.738 0.098 0.000 1.367 51 Q HN 0.146 nan 8.270 nan 0.000 0.449 52 Q N 1.866 121.720 119.800 0.090 0.000 2.311 52 Q HA 0.156 4.496 4.340 0.000 0.000 0.272 52 Q C -2.191 173.858 176.000 0.081 0.000 1.012 52 Q CA -1.373 54.477 55.803 0.080 0.000 0.891 52 Q CB 0.422 29.200 28.738 0.067 0.000 1.201 52 Q HN 0.246 nan 8.270 nan 0.000 0.391 53 P HA 0.155 nan 4.420 nan 0.000 0.275 53 P C -1.356 176.059 177.300 0.191 0.000 1.227 53 P CA -0.100 63.076 63.100 0.126 0.000 0.781 53 P CB 0.739 32.506 31.700 0.112 0.000 0.906 54 R N 1.495 122.097 120.500 0.169 0.000 2.532 54 R HA 0.456 4.796 4.340 0.000 0.000 0.295 54 R C -0.841 175.517 176.300 0.097 0.000 0.968 54 R CA -0.578 55.596 56.100 0.124 0.000 0.916 54 R CB 0.717 31.044 30.300 0.045 0.000 1.124 54 R HN 0.459 nan 8.270 nan 0.000 0.463 55 Y N 3.107 123.330 120.300 -0.128 0.000 2.330 55 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 55 Y C -0.753 174.915 175.900 -0.386 0.000 1.036 55 Y CA -0.793 57.064 58.100 -0.405 0.000 1.125 55 Y CB 0.778 38.987 38.460 -0.419 0.000 1.194 55 Y HN 0.470 nan 8.280 nan 0.000 0.469 56 I N 9.156 128.997 120.570 -1.215 0.000 2.436 56 I HA 0.366 4.536 4.170 0.000 0.000 0.289 56 I C -2.379 172.963 176.117 -1.290 0.000 1.010 56 I CA -2.359 58.308 61.300 -1.054 0.000 1.098 56 I CB 2.068 39.522 38.000 -0.911 0.000 1.266 56 I HN 0.490 nan 8.210 nan 0.000 0.434 57 P HA 0.219 nan 4.420 nan 0.000 0.274 57 P C -0.703 176.452 177.300 -0.242 0.000 1.231 57 P CA -0.270 62.562 63.100 -0.445 0.000 0.790 57 P CB 1.028 32.660 31.700 -0.112 0.000 0.951 58 L N 1.538 122.714 121.223 -0.078 0.000 2.395 58 L HA 0.088 4.428 4.340 0.000 0.000 0.269 58 L C 2.097 178.987 176.870 0.033 0.000 1.133 58 L CA -0.158 54.712 54.840 0.050 0.000 0.812 58 L CB 0.587 42.733 42.059 0.144 0.000 1.125 58 L HN 0.451 nan 8.230 nan 0.000 0.452 59 S N 1.185 116.910 115.700 0.042 0.000 2.359 59 S HA -0.186 4.284 4.470 0.000 0.000 0.224 59 S C 0.458 175.077 174.600 0.032 0.000 1.035 59 S CA 0.854 59.070 58.200 0.027 0.000 1.018 59 S CB -0.377 62.837 63.200 0.023 0.000 0.876 59 S HN 0.737 nan 8.310 nan 0.000 0.448 60 Q N 1.133 120.962 119.800 0.048 0.000 2.397 60 Q HA 0.582 4.922 4.340 0.000 0.000 0.275 60 Q C -3.341 172.697 176.000 0.063 0.000 1.090 60 Q CA -2.727 53.104 55.803 0.046 0.000 0.809 60 Q CB 1.703 30.463 28.738 0.036 0.000 1.362 60 Q HN 0.028 nan 8.270 nan 0.000 0.431 61 P HA 0.013 nan 4.420 nan 0.000 0.265 61 P C -0.840 176.494 177.300 0.056 0.000 1.193 61 P CA 0.352 63.487 63.100 0.059 0.000 0.765 61 P CB 0.410 32.139 31.700 0.047 0.000 0.823 62 M N 4.348 123.983 119.600 0.057 0.000 2.353 62 M HA 0.196 4.676 4.480 0.000 0.000 0.218 62 M C -1.939 174.379 176.300 0.029 0.000 1.044 62 M CA -1.578 53.748 55.300 0.042 0.000 0.615 62 M CB 2.075 34.699 32.600 0.040 0.000 1.531 62 M HN 0.113 nan 8.290 nan 0.000 0.378 63 P HA -0.139 nan 4.420 nan 0.000 0.219 63 P C 1.422 178.736 177.300 0.023 0.000 1.146 63 P CA 0.814 63.932 63.100 0.030 0.000 0.808 63 P CB 0.238 31.955 31.700 0.029 0.000 0.779 64 L N -0.953 120.283 121.223 0.022 0.000 2.187 64 L HA -0.110 4.230 4.340 0.000 0.000 0.213 64 L C 1.779 178.657 176.870 0.014 0.000 1.100 64 L CA 1.756 56.609 54.840 0.021 0.000 0.765 64 L CB -0.976 41.102 42.059 0.031 0.000 0.904 64 L HN -0.066 nan 8.230 nan 0.000 0.437 65 L N -0.596 120.627 121.223 -0.000 0.000 2.607 65 L HA 0.296 4.636 4.340 0.000 0.000 0.228 65 L C 1.138 178.009 176.870 0.002 0.000 1.123 65 L CA -0.164 54.666 54.840 -0.016 0.000 0.890 65 L CB -0.737 41.250 42.059 -0.119 0.000 1.103 65 L HN 0.164 nan 8.230 nan 0.000 0.468 66 A N 1.074 123.905 122.820 0.018 0.000 2.584 66 A HA -0.056 4.264 4.320 0.000 0.000 0.239 66 A C 0.965 178.569 177.584 0.034 0.000 1.043 66 A CA 0.335 52.395 52.037 0.038 0.000 0.756 66 A CB -0.210 18.812 19.000 0.037 0.000 0.963 66 A HN 0.670 nan 8.150 nan 0.000 0.511 67 N N 0.061 118.796 118.700 0.059 0.000 2.741 67 N HA -0.139 4.601 4.740 0.000 0.000 0.251 67 N C -0.277 175.244 175.510 0.018 0.000 1.112 67 N CA 1.716 54.796 53.050 0.050 0.000 0.750 67 N CB -1.743 36.762 38.487 0.031 0.000 1.119 67 N HN 0.735 nan 8.380 nan 0.000 0.561 68 T N 2.173 116.734 114.554 0.012 0.000 2.767 68 T HA 0.425 4.775 4.350 0.000 0.000 0.284 68 T C -2.237 172.422 174.700 -0.069 0.000 0.973 68 T CA -1.029 61.019 62.100 -0.087 0.000 0.996 68 T CB 2.608 71.395 68.868 -0.136 0.000 0.927 68 T HN 0.004 nan 8.240 nan 0.000 0.456 69 P HA 0.614 nan 4.420 nan 0.000 0.284 69 P C -1.236 175.839 177.300 -0.373 0.000 1.258 69 P CA -0.610 62.414 63.100 -0.128 0.000 0.824 69 P CB 0.828 32.450 31.700 -0.130 0.000 1.038 70 F N 0.497 120.390 119.950 -0.095 0.000 2.613 70 F HA 0.526 5.053 4.527 -0.000 0.000 0.310 70 F C 0.070 175.828 175.800 -0.071 0.000 1.085 70 F CA -0.957 56.994 58.000 -0.082 0.000 0.945 70 F CB 1.933 40.934 39.000 0.002 0.000 1.298 70 F HN 0.142 nan 8.300 nan 0.000 0.455 71 I N 3.442 124.085 120.570 0.121 0.000 2.441 71 I HA 0.792 4.962 4.170 0.000 0.000 0.295 71 I C -1.426 174.773 176.117 0.136 0.000 0.994 71 I CA -0.852 60.514 61.300 0.110 0.000 1.144 71 I CB 1.324 39.368 38.000 0.073 0.000 1.314 71 I HN 0.481 nan 8.210 nan 0.000 0.445 72 V N 2.569 122.541 119.914 0.096 0.000 3.049 72 V HA 0.661 4.781 4.120 0.000 0.000 0.309 72 V C -0.145 175.959 176.094 0.016 0.000 1.148 72 V CA -0.406 61.908 62.300 0.023 0.000 0.990 72 V CB 1.398 33.172 31.823 -0.083 0.000 1.039 72 V HN 0.817 nan 8.190 nan 0.000 0.430 73 T N 0.943 115.493 114.554 -0.007 0.000 2.904 73 T HA 0.704 5.054 4.350 0.000 0.000 0.290 73 T C 0.548 175.261 174.700 0.021 0.000 1.018 73 T CA 0.182 62.302 62.100 0.032 0.000 1.075 73 T CB 1.108 70.043 68.868 0.112 0.000 0.986 73 T HN 1.643 nan 8.240 nan 0.000 0.523 74 G N 0.343 109.171 108.800 0.048 0.000 2.477 74 G HA2 0.447 4.407 3.960 0.000 0.000 0.304 74 G HA3 0.447 4.407 3.960 0.000 0.000 0.304 74 G C -0.133 174.799 174.900 0.054 0.000 1.175 74 G CA -0.828 44.290 45.100 0.030 0.000 0.907 74 G HN 0.873 nan 8.290 nan 0.000 0.509 75 S N -0.631 115.091 115.700 0.037 0.000 2.525 75 S HA 0.405 4.875 4.470 0.000 0.000 0.285 75 S C 1.573 176.220 174.600 0.078 0.000 1.283 75 S CA 1.125 59.358 58.200 0.054 0.000 1.072 75 S CB -0.050 63.173 63.200 0.038 0.000 0.867 75 S HN 2.162 nan 8.310 nan 0.000 0.492 76 G N 3.927 112.795 108.800 0.113 0.000 2.179 76 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 76 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 76 G C -0.048 174.990 174.900 0.230 0.000 0.977 76 G CA 0.149 45.342 45.100 0.154 0.000 0.641 76 G HN 0.635 nan 8.290 nan 0.000 0.533 77 K N -0.114 120.412 120.400 0.210 0.000 2.144 77 K HA 0.632 4.952 4.320 0.000 0.000 0.270 77 K C -0.251 176.616 176.600 0.446 0.000 1.005 77 K CA -0.778 55.657 56.287 0.246 0.000 0.932 77 K CB 0.581 33.168 32.500 0.145 0.000 1.021 77 K HN 0.020 nan 8.250 nan 0.000 0.462 78 F N 1.956 121.929 119.950 0.038 0.000 2.415 78 F HA 0.198 4.726 4.527 0.000 0.000 0.348 78 F C 1.389 177.262 175.800 0.122 0.000 1.119 78 F CA -1.416 56.599 58.000 0.025 0.000 1.069 78 F CB 0.279 39.222 39.000 -0.093 0.000 1.124 78 F HN 0.381 nan 8.300 nan 0.000 0.472 79 F N 1.684 121.681 119.950 0.077 0.000 2.154 79 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 79 F C 2.520 178.296 175.800 -0.041 0.000 1.087 79 F CA 1.300 59.336 58.000 0.059 0.000 1.274 79 F CB -0.468 38.612 39.000 0.133 0.000 1.009 79 F HN 0.472 nan 8.300 nan 0.000 0.485 80 R N 0.727 121.178 120.500 -0.083 0.000 2.159 80 R HA -0.159 4.181 4.340 0.000 0.000 0.237 80 R C 1.381 177.507 176.300 -0.290 0.000 1.131 80 R CA 1.316 57.036 56.100 -0.633 0.000 0.982 80 R CB -0.458 28.924 30.300 -1.531 0.000 0.868 80 R HN 0.253 nan 8.270 nan 0.000 0.453 81 N N -0.027 118.603 118.700 -0.117 0.000 2.424 81 N HA -0.037 4.703 4.740 0.000 0.000 0.178 81 N C 1.696 177.176 175.510 -0.050 0.000 1.060 81 N CA 0.395 53.391 53.050 -0.090 0.000 0.901 81 N CB 0.118 38.550 38.487 -0.092 0.000 0.979 81 N HN -0.017 nan 8.380 nan 0.000 0.451 82 V N 2.502 122.402 119.914 -0.023 0.000 2.324 82 V HA -0.288 3.832 4.120 0.000 0.000 0.250 82 V C 2.588 178.668 176.094 -0.024 0.000 1.060 82 V CA 2.007 64.293 62.300 -0.023 0.000 1.042 82 V CB -0.715 31.076 31.823 -0.054 0.000 0.650 82 V HN 0.510 nan 8.190 nan 0.000 0.450 83 Q N -0.201 119.581 119.800 -0.030 0.000 2.291 83 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 83 Q C 2.042 178.030 176.000 -0.021 0.000 0.970 83 Q CA 1.726 57.516 55.803 -0.022 0.000 0.876 83 Q CB -0.321 28.410 28.738 -0.013 0.000 0.935 83 Q HN 0.581 nan 8.270 nan 0.000 0.455 84 L N -0.166 121.037 121.223 -0.033 0.000 2.307 84 L HA 0.139 4.479 4.340 0.000 0.000 0.211 84 L C 0.414 177.268 176.870 -0.027 0.000 1.099 84 L CA 0.405 55.225 54.840 -0.033 0.000 0.816 84 L CB 0.428 42.456 42.059 -0.052 0.000 0.952 84 L HN 0.170 nan 8.230 nan 0.000 0.455 85 D N -1.342 119.042 120.400 -0.026 0.000 2.752 85 D HA 0.113 4.753 4.640 0.000 0.000 0.242 85 D C -2.045 174.249 176.300 -0.010 0.000 1.295 85 D CA -1.226 52.760 54.000 -0.022 0.000 0.846 85 D CB 1.013 41.785 40.800 -0.047 0.000 1.454 85 D HN -0.208 nan 8.370 nan 0.000 0.535 86 P HA -0.117 nan 4.420 nan 0.000 0.215 86 P C 1.279 178.620 177.300 0.068 0.000 1.153 86 P CA 1.126 64.283 63.100 0.096 0.000 0.853 86 P CB 0.268 32.075 31.700 0.178 0.000 0.788 87 A N 0.046 122.840 122.820 -0.044 0.000 1.969 87 A HA -0.023 4.297 4.320 0.000 0.000 0.218 87 A C 2.386 179.755 177.584 -0.359 0.000 1.169 87 A CA 1.906 53.646 52.037 -0.495 0.000 0.635 87 A CB -1.393 17.302 19.000 -0.508 0.000 0.810 87 A HN 0.224 nan 8.150 nan 0.000 0.445 88 A N 0.016 122.728 122.820 -0.180 0.000 1.897 88 A HA -0.118 4.202 4.320 0.000 0.000 0.215 88 A C 1.888 179.414 177.584 -0.097 0.000 1.181 88 A CA 1.542 53.498 52.037 -0.135 0.000 0.620 88 A CB -0.343 18.597 19.000 -0.099 0.000 0.821 88 A HN 0.556 nan 8.150 nan 0.000 0.443 89 N N -1.027 117.637 118.700 -0.059 0.000 2.368 89 N HA 0.223 4.963 4.740 0.000 0.000 0.178 89 N C -0.015 175.505 175.510 0.016 0.000 1.076 89 N CA 0.289 53.334 53.050 -0.010 0.000 0.889 89 N CB 0.414 38.905 38.487 0.007 0.000 1.040 89 N HN 0.360 nan 8.380 nan 0.000 0.463 90 L N -0.266 120.974 121.223 0.028 0.000 2.333 90 L HA 0.706 5.046 4.340 0.000 0.000 0.269 90 L C 0.308 177.245 176.870 0.112 0.000 1.010 90 L CA -1.020 53.880 54.840 0.101 0.000 0.818 90 L CB 2.215 44.397 42.059 0.206 0.000 1.306 90 L HN -0.134 nan 8.230 nan 0.000 0.430 91 G N 1.161 110.055 108.800 0.157 0.000 2.620 91 G HA2 0.725 4.685 3.960 0.000 0.000 0.301 91 G HA3 0.725 4.685 3.960 0.000 0.000 0.301 91 G C -1.300 173.754 174.900 0.258 0.000 1.347 91 G CA -0.507 44.707 45.100 0.191 0.000 0.971 91 G HN 0.393 nan 8.290 nan 0.000 0.488 92 I N 1.507 122.272 120.570 0.326 0.000 2.321 92 I HA 0.442 4.612 4.170 0.000 0.000 0.291 92 I C 0.310 176.492 176.117 0.108 0.000 0.998 92 I CA -0.899 60.508 61.300 0.179 0.000 1.227 92 I CB 1.676 39.757 38.000 0.135 0.000 1.368 92 I HN 0.373 nan 8.210 nan 0.000 0.466 93 V N 3.282 123.268 119.914 0.120 0.000 2.960 93 V HA 0.666 4.786 4.120 0.000 0.000 0.315 93 V C -0.730 175.482 176.094 0.197 0.000 1.087 93 V CA -0.821 61.578 62.300 0.166 0.000 0.982 93 V CB 1.998 33.871 31.823 0.084 0.000 1.039 93 V HN 0.785 nan 8.190 nan 0.000 0.437 94 K N 2.376 122.928 120.400 0.254 0.000 2.541 94 K HA 0.637 4.957 4.320 0.000 0.000 0.250 94 K C -1.357 175.429 176.600 0.310 0.000 0.950 94 K CA -0.652 55.775 56.287 0.233 0.000 0.805 94 K CB 2.255 34.850 32.500 0.157 0.000 1.166 94 K HN 0.756 nan 8.250 nan 0.000 0.430 95 V N 4.279 124.347 119.914 0.256 0.000 2.655 95 V HA -0.065 4.055 4.120 0.000 0.000 0.300 95 V C 0.529 176.758 176.094 0.226 0.000 1.044 95 V CA -0.049 62.389 62.300 0.229 0.000 1.095 95 V CB 0.563 32.428 31.823 0.070 0.000 0.952 95 V HN 0.930 nan 8.190 nan 0.000 0.485 96 D N 3.503 124.064 120.400 0.269 0.000 2.393 96 D HA 0.045 4.685 4.640 0.000 0.000 0.246 96 D C 1.288 177.684 176.300 0.159 0.000 1.275 96 D CA 0.139 54.298 54.000 0.264 0.000 0.979 96 D CB 0.542 41.553 40.800 0.352 0.000 1.101 96 D HN 0.495 nan 8.370 nan 0.000 0.505 97 S N -1.322 114.453 115.700 0.124 0.000 2.555 97 S HA -0.098 4.372 4.470 0.000 0.000 0.230 97 S C 0.707 175.349 174.600 0.068 0.000 0.978 97 S CA 0.372 58.619 58.200 0.079 0.000 0.934 97 S CB -0.217 63.018 63.200 0.057 0.000 0.766 97 S HN 0.470 nan 8.310 nan 0.000 0.533 98 D N 1.194 121.645 120.400 0.084 0.000 2.367 98 D HA 0.199 4.839 4.640 0.000 0.000 0.207 98 D C 1.441 177.786 176.300 0.075 0.000 1.034 98 D CA 0.736 54.778 54.000 0.071 0.000 0.861 98 D CB 0.007 40.850 40.800 0.073 0.000 0.943 98 D HN 0.577 nan 8.370 nan 0.000 0.515 99 G N 1.297 110.150 108.800 0.090 0.000 2.225 99 G HA2 -0.314 3.647 3.960 0.000 0.000 0.267 99 G HA3 -0.314 3.647 3.960 0.000 0.000 0.267 99 G C 0.982 175.941 174.900 0.098 0.000 1.024 99 G CA 0.560 45.708 45.100 0.081 0.000 0.784 99 G HN 0.485 nan 8.290 nan 0.000 0.507 100 A N -1.100 121.795 122.820 0.125 0.000 2.303 100 A HA 0.725 5.045 4.320 0.000 0.000 0.217 100 A C 1.399 179.059 177.584 0.126 0.000 1.205 100 A CA 1.272 53.383 52.037 0.124 0.000 0.875 100 A CB 0.373 19.447 19.000 0.123 0.000 0.910 100 A HN 2.145 nan 8.150 nan 0.000 0.501 101 G N -1.594 107.284 108.800 0.131 0.000 2.441 101 G HA2 0.500 4.460 3.960 0.000 0.000 0.294 101 G HA3 0.500 4.460 3.960 0.000 0.000 0.294 101 G C -1.238 173.659 174.900 -0.004 0.000 1.393 101 G CA -0.083 44.939 45.100 -0.130 0.000 0.796 101 G HN 0.813 nan 8.290 nan 0.000 0.494 102 Y N -1.749 118.340 120.300 -0.351 0.000 2.615 102 Y HA 0.839 5.389 4.550 -0.000 0.000 0.341 102 Y C -0.857 174.902 175.900 -0.235 0.000 1.089 102 Y CA -1.501 56.539 58.100 -0.100 0.000 1.049 102 Y CB 1.138 39.632 38.460 0.055 0.000 1.296 102 Y HN 0.638 nan 8.280 nan 0.000 0.470 103 H N 1.318 120.549 119.070 0.269 0.000 2.457 103 H HA 0.568 5.124 4.556 0.000 0.000 0.335 103 H C -0.796 174.673 175.328 0.235 0.000 1.115 103 H CA -0.682 55.482 56.048 0.194 0.000 1.219 103 H CB 1.610 31.483 29.762 0.184 0.000 1.471 103 H HN 0.638 nan 8.280 nan 0.000 0.491 104 I N 4.398 125.128 120.570 0.266 0.000 2.337 104 I HA 0.003 4.173 4.170 0.000 0.000 0.291 104 I C 0.658 176.830 176.117 0.091 0.000 1.046 104 I CA 0.109 61.522 61.300 0.187 0.000 1.324 104 I CB 0.832 38.914 38.000 0.136 0.000 1.409 104 I HN 0.557 nan 8.210 nan 0.000 0.494 105 L N 5.186 126.403 121.223 -0.011 0.000 2.357 105 L HA 0.191 4.531 4.340 0.000 0.000 0.211 105 L C 0.106 176.840 176.870 -0.226 0.000 1.075 105 L CA 0.320 55.014 54.840 -0.245 0.000 0.830 105 L CB 0.121 41.817 42.059 -0.605 0.000 0.996 105 L HN 0.612 nan 8.230 nan 0.000 0.467 106 W N -0.235 120.892 121.300 -0.287 0.000 3.217 106 W HA 0.507 5.167 4.660 -0.000 0.000 0.323 106 W C 0.081 176.591 176.519 -0.015 0.000 1.216 106 W CA 0.322 57.603 57.345 -0.107 0.000 1.194 106 W CB 1.189 30.624 29.460 -0.041 0.000 1.397 106 W HN 0.153 nan 8.180 nan 0.000 0.537 107 G N 2.591 110.877 108.800 -0.857 0.000 2.681 107 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 107 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 107 G C 0.008 174.697 174.900 -0.352 0.000 1.353 107 G CA -0.302 44.267 45.100 -0.884 0.000 0.872 107 G HN 1.715 nan 8.290 nan 0.000 0.557 108 L N -0.745 120.331 121.223 -0.246 0.000 3.660 108 L HA -0.217 4.123 4.340 0.000 0.000 0.440 108 L C 1.669 178.461 176.870 -0.130 0.000 1.262 108 L CA 0.845 55.609 54.840 -0.126 0.000 0.837 108 L CB -2.504 39.524 42.059 -0.052 0.000 1.689 108 L HN 1.574 nan 8.230 nan 0.000 0.890 109 T N -2.885 111.564 114.554 -0.175 0.000 2.795 109 T HA 0.151 4.501 4.350 0.000 0.000 0.314 109 T C 1.176 175.822 174.700 -0.089 0.000 1.069 109 T CA 0.263 62.278 62.100 -0.141 0.000 1.071 109 T CB 0.806 69.577 68.868 -0.161 0.000 0.988 109 T HN 0.440 nan 8.240 nan 0.000 0.543 110 N N 1.589 120.248 118.700 -0.069 0.000 2.758 110 N HA -0.184 4.556 4.740 0.000 0.000 0.248 110 N C -0.044 175.441 175.510 -0.040 0.000 1.076 110 N CA 1.116 54.135 53.050 -0.051 0.000 0.696 110 N CB -1.156 37.298 38.487 -0.054 0.000 0.979 110 N HN 0.974 nan 8.380 nan 0.000 0.550 111 E N -4.718 115.460 120.200 -0.036 0.000 3.286 111 E HA -0.270 4.080 4.350 0.000 0.000 0.292 111 E C 0.466 177.053 176.600 -0.021 0.000 0.928 111 E CA 1.301 57.687 56.400 -0.024 0.000 0.982 111 E CB -1.966 27.723 29.700 -0.018 0.000 1.500 111 E HN 0.718 nan 8.360 nan 0.000 0.441 112 A N 0.771 123.574 122.820 -0.029 0.000 2.386 112 A HA 0.532 4.852 4.320 0.000 0.000 0.246 112 A C 0.836 178.416 177.584 -0.006 0.000 1.089 112 A CA 0.220 52.245 52.037 -0.020 0.000 0.790 112 A CB 0.739 19.721 19.000 -0.031 0.000 1.042 112 A HN 0.573 nan 8.150 nan 0.000 0.497 113 V N -2.793 117.125 119.914 0.007 0.000 3.141 113 V HA 0.742 4.862 4.120 0.000 0.000 0.312 113 V C -3.047 173.058 176.094 0.019 0.000 1.157 113 V CA -2.630 59.686 62.300 0.027 0.000 1.041 113 V CB 1.311 33.151 31.823 0.028 0.000 1.071 113 V HN 0.686 nan 8.190 nan 0.000 0.441 114 P HA 0.168 nan 4.420 nan 0.000 0.271 114 P C 0.145 177.408 177.300 -0.063 0.000 1.244 114 P CA 0.184 63.246 63.100 -0.063 0.000 0.793 114 P CB 0.124 31.709 31.700 -0.191 0.000 0.984 115 T N -0.104 114.390 114.554 -0.100 0.000 2.939 115 T HA -0.025 4.325 4.350 0.000 0.000 0.312 115 T C 1.255 175.928 174.700 -0.044 0.000 1.064 115 T CA 0.700 62.764 62.100 -0.060 0.000 1.136 115 T CB -0.262 68.535 68.868 -0.117 0.000 1.035 115 T HN 0.430 nan 8.240 nan 0.000 0.538 116 S N 2.880 118.594 115.700 0.024 0.000 2.555 116 S HA 0.034 4.504 4.470 0.000 0.000 0.230 116 S C 1.103 175.746 174.600 0.071 0.000 0.978 116 S CA 0.048 58.271 58.200 0.039 0.000 0.934 116 S CB 0.055 63.290 63.200 0.059 0.000 0.766 116 S HN 0.784 nan 8.310 nan 0.000 0.533 117 E N 1.015 121.289 120.200 0.123 0.000 2.403 117 E HA 0.215 4.565 4.350 0.000 0.000 0.187 117 E C 1.204 177.923 176.600 0.197 0.000 1.073 117 E CA -0.164 56.375 56.400 0.233 0.000 0.888 117 E CB -0.226 29.731 29.700 0.429 0.000 1.035 117 E HN 0.396 nan 8.360 nan 0.000 0.471 118 L N 1.665 122.875 121.223 -0.022 0.000 2.129 118 L HA -0.137 4.203 4.340 0.000 0.000 0.212 118 L C -0.917 175.881 176.870 -0.120 0.000 1.087 118 L CA 1.943 56.653 54.840 -0.217 0.000 0.757 118 L CB -0.853 40.947 42.059 -0.432 0.000 0.896 118 L HN 0.093 nan 8.230 nan 0.000 0.434 119 P HA -0.124 nan 4.420 nan 0.000 0.215 119 P C 1.568 178.904 177.300 0.060 0.000 1.157 119 P CA 1.890 65.010 63.100 0.032 0.000 0.859 119 P CB -0.187 31.522 31.700 0.016 0.000 0.786 120 A N -0.229 122.629 122.820 0.065 0.000 1.892 120 A HA -0.276 4.044 4.320 0.000 0.000 0.218 120 A C 2.257 179.847 177.584 0.010 0.000 1.188 120 A CA 1.671 53.693 52.037 -0.025 0.000 0.631 120 A CB -1.884 17.063 19.000 -0.089 0.000 0.822 120 A HN 0.237 nan 8.150 nan 0.000 0.447 121 H N -1.753 117.372 119.070 0.092 0.000 2.256 121 H HA -0.110 4.447 4.556 0.000 0.000 0.299 121 H C 2.140 177.653 175.328 0.307 0.000 1.071 121 H CA 1.993 58.134 56.048 0.155 0.000 1.280 121 H CB -0.527 29.288 29.762 0.088 0.000 1.370 121 H HN 0.634 nan 8.280 nan 0.000 0.490 122 F N 0.750 120.803 119.950 0.172 0.000 2.186 122 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 122 F C 2.642 178.499 175.800 0.095 0.000 1.090 122 F CA 0.088 58.130 58.000 0.071 0.000 1.307 122 F CB -0.011 38.933 39.000 -0.095 0.000 1.019 122 F HN 0.032 nan 8.300 nan 0.000 0.489 123 L N -0.939 120.429 121.223 0.241 0.000 2.093 123 L HA -0.205 4.135 4.340 0.000 0.000 0.208 123 L C 2.442 179.367 176.870 0.093 0.000 1.085 123 L CA 0.924 55.840 54.840 0.127 0.000 0.755 123 L CB -0.629 41.467 42.059 0.061 0.000 0.904 123 L HN 0.003 nan 8.230 nan 0.000 0.435 124 S N -1.613 114.124 115.700 0.063 0.000 2.368 124 S HA -0.155 4.316 4.470 0.000 0.000 0.224 124 S C 1.885 176.509 174.600 0.040 0.000 1.029 124 S CA 0.644 58.842 58.200 -0.003 0.000 0.988 124 S CB -0.382 62.760 63.200 -0.098 0.000 0.838 124 S HN 0.433 nan 8.310 nan 0.000 0.462 125 H N 0.535 119.691 119.070 0.144 0.000 2.321 125 H HA -0.147 4.409 4.556 -0.000 0.000 0.295 125 H C 2.508 177.910 175.328 0.122 0.000 1.102 125 H CA 1.599 57.756 56.048 0.180 0.000 1.266 125 H CB -0.781 29.158 29.762 0.295 0.000 1.363 125 H HN 0.405 nan 8.280 nan 0.000 0.492 126 C N 1.072 120.504 119.300 0.219 0.000 2.398 126 C HA -0.107 4.353 4.460 0.000 0.000 0.276 126 C C 2.708 177.750 174.990 0.087 0.000 1.222 126 C CA 0.805 59.899 59.018 0.126 0.000 1.746 126 C CB -0.434 27.361 27.740 0.092 0.000 2.039 126 C HN 0.565 nan 8.230 nan 0.000 0.470 127 E N 0.457 120.698 120.200 0.068 0.000 2.107 127 E HA -0.070 4.280 4.350 0.000 0.000 0.191 127 E C 2.423 179.045 176.600 0.038 0.000 0.982 127 E CA 0.785 57.207 56.400 0.036 0.000 0.809 127 E CB -0.391 29.316 29.700 0.012 0.000 0.756 127 E HN 0.538 nan 8.360 nan 0.000 0.459 128 R N 0.476 121.006 120.500 0.051 0.000 2.092 128 R HA 0.037 4.377 4.340 0.000 0.000 0.231 128 R C 2.520 178.863 176.300 0.071 0.000 1.119 128 R CA 0.462 56.594 56.100 0.053 0.000 0.970 128 R CB -0.771 29.559 30.300 0.049 0.000 0.864 128 R HN 0.263 nan 8.270 nan 0.000 0.440 129 I N 1.124 121.751 120.570 0.095 0.000 2.163 129 I HA -0.312 3.858 4.170 0.000 0.000 0.243 129 I C 2.263 178.413 176.117 0.054 0.000 1.085 129 I CA 1.569 62.918 61.300 0.082 0.000 1.347 129 I CB -0.211 37.843 38.000 0.091 0.000 1.044 129 I HN 0.135 nan 8.210 nan 0.000 0.408 130 K N 0.809 121.238 120.400 0.047 0.000 2.002 130 K HA -0.125 4.195 4.320 0.000 0.000 0.209 130 K C 2.276 178.892 176.600 0.027 0.000 1.048 130 K CA 1.546 57.852 56.287 0.032 0.000 0.930 130 K CB -0.377 32.139 32.500 0.026 0.000 0.714 130 K HN 0.290 nan 8.250 nan 0.000 0.438 131 A N 1.167 124.003 122.820 0.025 0.000 2.024 131 A HA -0.147 4.173 4.320 0.000 0.000 0.220 131 A C 1.981 179.581 177.584 0.026 0.000 1.164 131 A CA 2.175 54.223 52.037 0.019 0.000 0.643 131 A CB -0.651 18.356 19.000 0.013 0.000 0.806 131 A HN 0.511 nan 8.150 nan 0.000 0.451 132 T N -4.993 109.583 114.554 0.035 0.000 3.132 132 T HA 0.250 4.600 4.350 0.000 0.000 0.274 132 T C 0.377 175.098 174.700 0.036 0.000 1.011 132 T CA 0.359 62.482 62.100 0.039 0.000 0.899 132 T CB -0.309 68.588 68.868 0.049 0.000 1.089 132 T HN 0.422 nan 8.240 nan 0.000 0.543 133 N N 1.401 120.121 118.700 0.032 0.000 2.725 133 N HA -0.171 4.569 4.740 0.000 0.000 0.251 133 N C 1.096 176.624 175.510 0.030 0.000 1.031 133 N CA 1.403 54.470 53.050 0.027 0.000 0.720 133 N CB -1.605 36.895 38.487 0.022 0.000 0.930 133 N HN 1.221 nan 8.380 nan 0.000 0.543 134 G N -0.795 108.028 108.800 0.038 0.000 2.162 134 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 134 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 134 G C 0.847 175.774 174.900 0.045 0.000 0.976 134 G CA 0.887 46.011 45.100 0.040 0.000 0.655 134 G HN 0.631 nan 8.290 nan 0.000 0.533 135 K N 0.056 120.485 120.400 0.048 0.000 2.031 135 K HA -0.031 4.289 4.320 0.000 0.000 0.205 135 K C 0.387 177.030 176.600 0.071 0.000 1.049 135 K CA 1.034 57.352 56.287 0.050 0.000 0.939 135 K CB -0.109 32.419 32.500 0.046 0.000 0.717 135 K HN 0.390 nan 8.250 nan 0.000 0.438 136 D N 0.309 120.761 120.400 0.085 0.000 2.389 136 D HA 0.071 4.711 4.640 0.000 0.000 0.247 136 D C 0.592 176.989 176.300 0.161 0.000 1.128 136 D CA 0.422 54.489 54.000 0.112 0.000 0.884 136 D CB 1.078 41.938 40.800 0.099 0.000 1.194 136 D HN 0.059 nan 8.370 nan 0.000 0.441 137 R N 0.434 121.052 120.500 0.197 0.000 2.539 137 R HA 0.215 4.555 4.340 0.000 0.000 0.342 137 R C -0.740 175.804 176.300 0.407 0.000 0.941 137 R CA -0.072 56.184 56.100 0.259 0.000 1.146 137 R CB 1.112 31.515 30.300 0.171 0.000 1.541 137 R HN 0.162 nan 8.270 nan 0.000 0.525 138 V N 2.098 122.206 119.914 0.323 0.000 2.656 138 V HA 0.452 4.572 4.120 0.000 0.000 0.307 138 V C -0.718 175.454 176.094 0.130 0.000 1.051 138 V CA -0.815 61.681 62.300 0.327 0.000 0.893 138 V CB 2.635 34.602 31.823 0.241 0.000 0.999 138 V HN 0.020 nan 8.190 nan 0.000 0.426 139 I N 4.964 125.597 120.570 0.105 0.000 2.436 139 I HA 0.545 4.715 4.170 0.000 0.000 0.289 139 I C -0.366 175.800 176.117 0.082 0.000 1.010 139 I CA -0.393 60.872 61.300 -0.059 0.000 1.098 139 I CB 1.660 39.486 38.000 -0.290 0.000 1.266 139 I HN 0.676 nan 8.210 nan 0.000 0.434 140 M N 6.843 126.415 119.600 -0.048 0.000 2.259 140 M HA 0.404 4.884 4.480 0.000 0.000 0.304 140 M C -1.798 174.289 176.300 -0.355 0.000 1.019 140 M CA -0.532 54.747 55.300 -0.035 0.000 0.922 140 M CB 2.030 34.654 32.600 0.041 0.000 1.600 140 M HN 0.647 nan 8.290 nan 0.000 0.433 141 H N 5.075 123.820 119.070 -0.542 0.000 2.547 141 H HA 0.717 5.273 4.556 0.000 0.000 0.342 141 H C -1.465 173.595 175.328 -0.446 0.000 1.048 141 H CA -0.583 54.881 56.048 -0.973 0.000 1.204 141 H CB 1.150 29.946 29.762 -1.611 0.000 1.493 141 H HN 0.936 nan 8.280 nan 0.000 0.511 142 C N 2.958 121.777 119.300 -0.802 0.000 3.236 142 C HA 0.464 4.924 4.460 0.000 0.000 0.312 142 C C -0.298 174.431 174.990 -0.434 0.000 1.374 142 C CA -0.982 57.648 59.018 -0.647 0.000 1.455 142 C CB 1.206 28.823 27.740 -0.206 0.000 1.834 142 C HN 1.020 nan 8.230 nan 0.000 0.460 143 H N 1.006 119.858 119.070 -0.364 0.000 2.588 143 H HA 0.485 5.041 4.556 0.000 0.000 0.223 143 H C 0.752 175.963 175.328 -0.194 0.000 1.804 143 H CA -0.017 55.919 56.048 -0.186 0.000 1.269 143 H CB 0.249 29.972 29.762 -0.064 0.000 1.670 143 H HN 0.911 nan 8.280 nan 0.000 0.539 144 A N 1.730 124.347 122.820 -0.339 0.000 2.476 144 A HA 0.010 4.330 4.320 0.000 0.000 0.275 144 A C 1.480 178.919 177.584 -0.242 0.000 1.133 144 A CA -0.225 51.388 52.037 -0.708 0.000 0.797 144 A CB 0.078 18.508 19.000 -0.951 0.000 1.081 144 A HN 0.605 nan 8.150 nan 0.000 0.510 145 T N 2.527 117.047 114.554 -0.056 0.000 2.674 145 T HA -0.154 4.196 4.350 0.000 0.000 0.265 145 T C 1.796 176.536 174.700 0.066 0.000 1.039 145 T CA 1.865 64.008 62.100 0.071 0.000 1.150 145 T CB -0.264 68.688 68.868 0.139 0.000 0.864 145 T HN 0.765 nan 8.240 nan 0.000 0.427 146 N N 1.147 119.877 118.700 0.051 0.000 2.216 146 N HA 0.056 4.796 4.740 0.000 0.000 0.183 146 N C 2.014 177.574 175.510 0.084 0.000 1.017 146 N CA 0.771 53.861 53.050 0.067 0.000 0.861 146 N CB -0.334 38.186 38.487 0.055 0.000 0.986 146 N HN 0.315 nan 8.380 nan 0.000 0.428 147 L N 1.122 122.362 121.223 0.028 0.000 2.042 147 L HA -0.130 4.210 4.340 0.000 0.000 0.210 147 L C 2.281 179.228 176.870 0.128 0.000 1.076 147 L CA 0.872 55.757 54.840 0.076 0.000 0.749 147 L CB -0.374 41.647 42.059 -0.063 0.000 0.893 147 L HN 0.089 nan 8.230 nan 0.000 0.432 148 I N -0.241 120.388 120.570 0.099 0.000 2.127 148 I HA -0.335 3.835 4.170 0.000 0.000 0.241 148 I C 2.808 179.150 176.117 0.376 0.000 1.075 148 I CA 1.348 62.766 61.300 0.196 0.000 1.334 148 I CB -0.491 37.629 38.000 0.200 0.000 1.040 148 I HN 0.219 nan 8.210 nan 0.000 0.405 149 A N 0.846 123.855 122.820 0.316 0.000 1.883 149 A HA -0.197 4.124 4.320 0.000 0.000 0.217 149 A C 2.297 180.126 177.584 0.409 0.000 1.186 149 A CA 1.563 53.809 52.037 0.348 0.000 0.624 149 A CB -1.002 18.102 19.000 0.174 0.000 0.822 149 A HN 0.420 nan 8.150 nan 0.000 0.444 150 L N 0.139 121.552 121.223 0.317 0.000 2.187 150 L HA -0.170 4.170 4.340 0.000 0.000 0.213 150 L C 2.843 179.945 176.870 0.386 0.000 1.100 150 L CA 1.718 56.737 54.840 0.299 0.000 0.765 150 L CB -0.954 41.233 42.059 0.213 0.000 0.904 150 L HN 0.694 nan 8.230 nan 0.000 0.437 151 T N -4.124 110.659 114.554 0.380 0.000 3.007 151 T HA -0.187 4.163 4.350 0.000 0.000 0.270 151 T C 1.416 176.227 174.700 0.185 0.000 1.107 151 T CA 0.839 63.050 62.100 0.185 0.000 1.118 151 T CB -0.431 68.303 68.868 -0.224 0.000 0.889 151 T HN 0.301 nan 8.240 nan 0.000 0.506 152 Y N -0.313 120.197 120.300 0.351 0.000 2.523 152 Y HA 0.447 4.997 4.550 0.001 0.000 0.279 152 Y C 2.243 178.247 175.900 0.174 0.000 1.139 152 Y CA -0.205 58.085 58.100 0.315 0.000 1.296 152 Y CB 0.316 38.892 38.460 0.193 0.000 1.045 152 Y HN 0.165 nan 8.280 nan 0.000 0.538 153 V N -1.348 118.729 119.914 0.273 0.000 3.159 153 V HA 0.154 4.274 4.120 0.000 0.000 0.234 153 V C 0.421 176.530 176.094 0.026 0.000 1.313 153 V CA 0.015 62.390 62.300 0.124 0.000 1.271 153 V CB 0.456 32.352 31.823 0.122 0.000 1.053 153 V HN -0.048 nan 8.190 nan 0.000 0.476 154 L N 1.181 122.429 121.223 0.041 0.000 2.399 154 L HA 0.355 4.695 4.340 0.000 0.000 0.266 154 L C 0.513 177.422 176.870 0.065 0.000 1.114 154 L CA -0.010 54.803 54.840 -0.044 0.000 0.804 154 L CB 0.773 42.684 42.059 -0.246 0.000 1.146 154 L HN 0.251 nan 8.230 nan 0.000 0.451 155 E N 1.769 121.983 120.200 0.023 0.000 2.558 155 E HA -0.100 4.250 4.350 0.000 0.000 0.255 155 E C -0.213 176.467 176.600 0.133 0.000 0.968 155 E CA 0.185 56.616 56.400 0.053 0.000 0.939 155 E CB 0.238 29.946 29.700 0.013 0.000 0.921 155 E HN 0.465 nan 8.360 nan 0.000 0.477 156 N N 4.718 123.474 118.700 0.093 0.000 3.178 156 N HA -0.007 4.733 4.740 0.000 0.000 0.300 156 N C -1.112 174.398 175.510 -0.000 0.000 1.242 156 N CA -0.071 53.008 53.050 0.049 0.000 1.192 156 N CB 0.259 38.724 38.487 -0.038 0.000 1.463 156 N HN 0.361 nan 8.380 nan 0.000 0.539 157 D N 0.180 120.606 120.400 0.042 0.000 2.549 157 D HA 0.121 4.761 4.640 0.000 0.000 0.251 157 D C 0.779 177.080 176.300 0.002 0.000 1.153 157 D CA -0.398 53.607 54.000 0.008 0.000 0.861 157 D CB 1.637 42.447 40.800 0.017 0.000 1.207 157 D HN 0.035 nan 8.370 nan 0.000 0.543 158 T N 2.361 116.878 114.554 -0.061 0.000 2.665 158 T HA -0.154 4.196 4.350 0.000 0.000 0.268 158 T C 1.795 176.437 174.700 -0.098 0.000 1.035 158 T CA 1.952 63.980 62.100 -0.120 0.000 1.151 158 T CB 0.015 68.790 68.868 -0.154 0.000 0.862 158 T HN 0.604 nan 8.240 nan 0.000 0.438 159 A N 1.099 123.878 122.820 -0.067 0.000 1.877 159 A HA -0.058 4.262 4.320 0.000 0.000 0.216 159 A C 2.670 180.195 177.584 -0.097 0.000 1.186 159 A CA 1.932 53.916 52.037 -0.088 0.000 0.620 159 A CB -1.115 17.862 19.000 -0.038 0.000 0.822 159 A HN 0.471 nan 8.150 nan 0.000 0.443 160 V N -2.569 117.321 119.914 -0.039 0.000 2.379 160 V HA -0.145 3.975 4.120 0.000 0.000 0.245 160 V C 2.158 178.222 176.094 -0.049 0.000 1.044 160 V CA 2.274 64.549 62.300 -0.042 0.000 1.036 160 V CB -0.824 30.980 31.823 -0.031 0.000 0.664 160 V HN 0.383 nan 8.190 nan 0.000 0.453 161 F N 2.098 121.970 119.950 -0.130 0.000 2.102 161 F HA -0.091 4.436 4.527 0.000 0.000 0.298 161 F C 2.565 178.251 175.800 -0.190 0.000 1.105 161 F CA 2.522 60.446 58.000 -0.127 0.000 1.239 161 F CB -0.758 38.159 39.000 -0.140 0.000 0.991 161 F HN 0.188 nan 8.300 nan 0.000 0.474 162 T N -0.169 114.348 114.554 -0.062 0.000 2.684 162 T HA -0.267 4.083 4.350 0.000 0.000 0.267 162 T C 1.981 176.293 174.700 -0.648 0.000 1.036 162 T CA 1.758 63.609 62.100 -0.415 0.000 1.148 162 T CB -0.313 68.166 68.868 -0.648 0.000 0.863 162 T HN 0.054 nan 8.240 nan 0.000 0.436 163 R N 1.226 121.457 120.500 -0.449 0.000 2.081 163 R HA -0.048 4.292 4.340 0.000 0.000 0.235 163 R C 2.457 178.748 176.300 -0.016 0.000 1.131 163 R CA 1.473 57.457 56.100 -0.194 0.000 0.960 163 R CB -0.662 29.595 30.300 -0.072 0.000 0.856 163 R HN 0.274 nan 8.270 nan 0.000 0.436 164 Q N 0.360 120.123 119.800 -0.061 0.000 2.061 164 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 164 Q C 2.290 178.303 176.000 0.021 0.000 0.984 164 Q CA 1.719 57.508 55.803 -0.024 0.000 0.846 164 Q CB -0.383 28.296 28.738 -0.099 0.000 0.902 164 Q HN 0.408 nan 8.270 nan 0.000 0.421 165 L N -1.119 120.122 121.223 0.031 0.000 2.083 165 L HA -0.181 4.160 4.340 0.000 0.000 0.209 165 L C 2.323 179.372 176.870 0.299 0.000 1.083 165 L CA 0.854 55.807 54.840 0.188 0.000 0.752 165 L CB -0.473 41.790 42.059 0.339 0.000 0.899 165 L HN 0.280 nan 8.230 nan 0.000 0.433 166 W N 0.823 122.169 121.300 0.078 0.000 2.358 166 W HA -0.142 4.518 4.660 -0.000 0.000 0.303 166 W C 2.536 179.031 176.519 -0.040 0.000 1.208 166 W CA 0.801 58.118 57.345 -0.046 0.000 1.274 166 W CB -0.746 28.689 29.460 -0.041 0.000 1.138 166 W HN 0.248 nan 8.180 nan 0.000 0.515 167 E N -1.132 119.211 120.200 0.240 0.000 2.204 167 E HA -0.094 4.256 4.350 0.000 0.000 0.194 167 E C 2.311 178.955 176.600 0.073 0.000 0.989 167 E CA 1.131 57.606 56.400 0.126 0.000 0.824 167 E CB -0.597 29.164 29.700 0.103 0.000 0.756 167 E HN 0.217 nan 8.360 nan 0.000 0.477 168 G N -0.138 108.704 108.800 0.071 0.000 2.920 168 G HA2 -0.017 3.943 3.960 0.000 0.000 0.208 168 G HA3 -0.017 3.943 3.960 0.000 0.000 0.208 168 G C 0.195 175.115 174.900 0.033 0.000 1.159 168 G CA 0.022 45.136 45.100 0.025 0.000 0.784 168 G HN 0.013 nan 8.290 nan 0.000 0.535 169 S N -1.952 113.774 115.700 0.043 0.000 2.570 169 S HA 0.242 4.712 4.470 0.000 0.000 0.286 169 S C 0.743 175.330 174.600 -0.022 0.000 1.143 169 S CA -0.567 57.644 58.200 0.018 0.000 0.921 169 S CB 1.222 64.442 63.200 0.034 0.000 1.108 169 S HN 0.045 nan 8.310 nan 0.000 0.456 170 T N 2.176 116.705 114.554 -0.043 0.000 2.737 170 T HA -0.180 4.170 4.350 0.000 0.000 0.269 170 T C 1.853 176.442 174.700 -0.184 0.000 1.040 170 T CA 1.957 64.003 62.100 -0.090 0.000 1.142 170 T CB -0.211 68.618 68.868 -0.065 0.000 0.861 170 T HN 0.818 nan 8.240 nan 0.000 0.456 171 E N 0.371 120.463 120.200 -0.181 0.000 2.482 171 E HA -0.060 4.290 4.350 0.000 0.000 0.196 171 E C 2.032 178.432 176.600 -0.333 0.000 1.047 171 E CA 0.503 56.738 56.400 -0.275 0.000 0.869 171 E CB -0.720 28.869 29.700 -0.185 0.000 0.836 171 E HN 0.471 nan 8.360 nan 0.000 0.520 172 C N 1.073 120.187 119.300 -0.311 0.000 2.413 172 C HA -0.134 4.326 4.460 0.000 0.000 0.276 172 C C 2.631 177.082 174.990 -0.898 0.000 1.236 172 C CA 0.877 59.546 59.018 -0.582 0.000 1.735 172 C CB -1.235 26.316 27.740 -0.316 0.000 2.031 172 C HN 0.565 nan 8.230 nan 0.000 0.474 173 L N 0.542 121.260 121.223 -0.841 0.000 2.079 173 L HA -0.134 4.206 4.340 0.000 0.000 0.210 173 L C 2.353 178.807 176.870 -0.693 0.000 1.081 173 L CA 1.619 55.718 54.840 -1.235 0.000 0.752 173 L CB -0.167 41.122 42.059 -1.284 0.000 0.896 173 L HN 0.213 nan 8.230 nan 0.000 0.433 174 V N -1.412 118.171 119.914 -0.552 0.000 2.488 174 V HA -0.174 3.946 4.120 0.000 0.000 0.246 174 V C 2.306 178.255 176.094 -0.243 0.000 1.046 174 V CA 1.330 63.387 62.300 -0.404 0.000 1.053 174 V CB 0.205 31.659 31.823 -0.616 0.000 0.679 174 V HN 0.287 nan 8.190 nan 0.000 0.458 175 V N 0.053 119.813 119.914 -0.258 0.000 2.379 175 V HA -0.061 4.059 4.120 0.000 0.000 0.245 175 V C 1.104 177.269 176.094 0.119 0.000 1.044 175 V CA 1.601 63.869 62.300 -0.053 0.000 1.036 175 V CB -0.487 31.344 31.823 0.013 0.000 0.664 175 V HN 0.714 nan 8.190 nan 0.000 0.453 176 F N -0.872 119.140 119.950 0.104 0.000 2.622 176 F HA 0.547 5.074 4.527 -0.000 0.000 0.338 176 F C -1.859 174.136 175.800 0.324 0.000 1.334 176 F CA -2.629 55.484 58.000 0.190 0.000 1.179 176 F CB 0.135 39.249 39.000 0.190 0.000 1.471 176 F HN -0.051 nan 8.300 nan 0.000 0.576 177 P HA -0.149 nan 4.420 nan 0.000 0.222 177 P C 0.403 177.973 177.300 0.451 0.000 1.147 177 P CA 1.285 64.503 63.100 0.197 0.000 0.790 177 P CB 0.391 32.111 31.700 0.033 0.000 0.780 178 D N -0.320 120.317 120.400 0.396 0.000 2.363 178 D HA 0.124 4.765 4.640 0.000 0.000 0.226 178 D C 1.513 178.108 176.300 0.492 0.000 1.020 178 D CA 0.994 55.217 54.000 0.372 0.000 0.892 178 D CB -0.096 40.855 40.800 0.252 0.000 0.900 178 D HN 0.186 nan 8.370 nan 0.000 0.531 179 G N 0.077 109.206 108.800 0.549 0.000 2.645 179 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 179 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 179 G C -0.448 174.475 174.900 0.039 0.000 1.331 179 G CA -0.253 45.029 45.100 0.302 0.000 0.890 179 G HN 0.185 nan 8.290 nan 0.000 0.572 180 V N 1.280 121.028 119.914 -0.276 0.000 2.409 180 V HA 0.660 4.780 4.120 0.000 0.000 0.290 180 V C 1.055 176.753 176.094 -0.658 0.000 1.017 180 V CA 0.074 62.115 62.300 -0.432 0.000 0.841 180 V CB 1.108 32.700 31.823 -0.385 0.000 1.003 180 V HN 1.714 nan 8.190 nan 0.000 0.426 181 G N 5.084 113.386 108.800 -0.830 0.000 2.378 181 G HA2 0.557 4.517 3.960 0.000 0.000 0.255 181 G HA3 0.557 4.517 3.960 0.000 0.000 0.255 181 G C -0.519 174.163 174.900 -0.363 0.000 1.270 181 G CA -0.183 44.535 45.100 -0.636 0.000 0.876 181 G HN 0.644 nan 8.290 nan 0.000 0.521 182 I N 2.278 122.666 120.570 -0.303 0.000 2.378 182 I HA 0.280 4.450 4.170 0.000 0.000 0.291 182 I C 0.221 176.223 176.117 -0.193 0.000 0.992 182 I CA -0.545 60.581 61.300 -0.290 0.000 1.154 182 I CB 1.699 39.491 38.000 -0.347 0.000 1.315 182 I HN 0.160 nan 8.210 nan 0.000 0.448 183 L N 7.161 128.282 121.223 -0.170 0.000 2.439 183 L HA 0.482 4.822 4.340 0.000 0.000 0.259 183 L C -1.986 174.775 176.870 -0.182 0.000 1.129 183 L CA -1.725 53.014 54.840 -0.168 0.000 0.803 183 L CB 0.693 42.628 42.059 -0.206 0.000 1.161 183 L HN 0.328 nan 8.230 nan 0.000 0.462 184 P HA -0.075 nan 4.420 nan 0.000 0.274 184 P C -0.923 176.314 177.300 -0.105 0.000 1.237 184 P CA -0.517 62.531 63.100 -0.086 0.000 0.793 184 P CB 0.408 32.084 31.700 -0.040 0.000 0.977 185 W N 2.958 124.156 121.300 -0.170 0.000 2.257 185 W HA 0.164 4.824 4.660 -0.000 0.000 0.337 185 W C -0.513 175.906 176.519 -0.167 0.000 1.321 185 W CA 0.688 57.949 57.345 -0.139 0.000 1.267 185 W CB 0.036 29.541 29.460 0.075 0.000 1.187 185 W HN 0.232 nan 8.180 nan 0.000 0.565 186 M N 5.111 124.063 119.600 -1.079 0.000 2.593 186 M HA 0.251 4.731 4.480 0.000 0.000 0.290 186 M C -0.749 174.579 176.300 -1.619 0.000 1.244 186 M CA -1.320 53.371 55.300 -1.015 0.000 0.857 186 M CB 1.774 33.937 32.600 -0.729 0.000 1.738 186 M HN -0.064 nan 8.290 nan 0.000 0.461 187 V N 3.272 122.605 119.914 -0.968 0.000 2.485 187 V HA 0.125 4.245 4.120 0.000 0.000 0.287 187 V C -2.057 173.723 176.094 -0.524 0.000 1.022 187 V CA -0.834 61.089 62.300 -0.628 0.000 1.067 187 V CB -0.339 31.374 31.823 -0.184 0.000 0.967 187 V HN 0.584 nan 8.190 nan 0.000 0.479 188 P HA 0.311 nan 4.420 nan 0.000 0.274 188 P C 0.885 178.121 177.300 -0.107 0.000 1.246 188 P CA 0.603 63.543 63.100 -0.266 0.000 0.795 188 P CB 0.657 32.425 31.700 0.113 0.000 1.006 189 G N -0.858 107.925 108.800 -0.029 0.000 2.148 189 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 189 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 189 G C 0.251 175.133 174.900 -0.030 0.000 0.981 189 G CA 0.552 45.666 45.100 0.023 0.000 0.670 189 G HN 0.901 nan 8.290 nan 0.000 0.528 190 T N -3.087 111.408 114.554 -0.098 0.000 2.952 190 T HA 0.628 4.978 4.350 0.000 0.000 0.286 190 T C 0.793 175.438 174.700 -0.092 0.000 1.024 190 T CA 0.178 62.221 62.100 -0.095 0.000 1.029 190 T CB 1.955 70.742 68.868 -0.135 0.000 1.094 190 T HN -0.157 nan 8.240 nan 0.000 0.515 191 D N 0.887 121.247 120.400 -0.067 0.000 2.117 191 D HA -0.018 4.622 4.640 0.000 0.000 0.197 191 D C 2.339 178.586 176.300 -0.088 0.000 0.987 191 D CA 1.699 55.665 54.000 -0.057 0.000 0.829 191 D CB -0.684 40.095 40.800 -0.035 0.000 0.961 191 D HN 0.746 nan 8.370 nan 0.000 0.460 192 A N 0.761 123.514 122.820 -0.110 0.000 1.892 192 A HA -0.191 4.129 4.320 0.000 0.000 0.218 192 A C 2.333 179.797 177.584 -0.201 0.000 1.188 192 A CA 1.192 53.146 52.037 -0.137 0.000 0.631 192 A CB -0.831 18.087 19.000 -0.138 0.000 0.822 192 A HN 0.322 nan 8.150 nan 0.000 0.447 193 I N -0.821 119.580 120.570 -0.282 0.000 2.353 193 I HA -0.103 4.067 4.170 0.000 0.000 0.248 193 I C 2.387 178.334 176.117 -0.282 0.000 1.119 193 I CA 1.182 62.225 61.300 -0.428 0.000 1.417 193 I CB -0.389 37.174 38.000 -0.728 0.000 1.078 193 I HN 0.355 nan 8.210 nan 0.000 0.421 194 G N -0.112 108.586 108.800 -0.171 0.000 2.446 194 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 194 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 194 G C 1.493 176.332 174.900 -0.101 0.000 1.168 194 G CA 0.703 45.742 45.100 -0.101 0.000 0.771 194 G HN 0.439 nan 8.290 nan 0.000 0.551 195 Q N 0.106 119.849 119.800 -0.094 0.000 2.084 195 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 195 Q C 3.024 178.968 176.000 -0.092 0.000 0.978 195 Q CA 1.295 57.053 55.803 -0.076 0.000 0.844 195 Q CB -0.268 28.432 28.738 -0.064 0.000 0.898 195 Q HN 0.474 nan 8.270 nan 0.000 0.426 196 A N 0.347 123.090 122.820 -0.129 0.000 1.902 196 A HA -0.187 4.133 4.320 0.000 0.000 0.217 196 A C 2.230 179.745 177.584 -0.114 0.000 1.181 196 A CA 1.900 53.859 52.037 -0.131 0.000 0.623 196 A CB -0.896 17.992 19.000 -0.186 0.000 0.818 196 A HN 0.336 nan 8.150 nan 0.000 0.443 197 T N 0.373 114.847 114.554 -0.132 0.000 2.708 197 T HA -0.014 4.336 4.350 0.000 0.000 0.266 197 T C 2.251 176.875 174.700 -0.126 0.000 1.037 197 T CA 1.617 63.636 62.100 -0.135 0.000 1.146 197 T CB -0.511 68.204 68.868 -0.255 0.000 0.865 197 T HN 0.596 nan 8.240 nan 0.000 0.435 198 A N 1.414 124.168 122.820 -0.109 0.000 1.908 198 A HA -0.203 4.117 4.320 0.000 0.000 0.218 198 A C 2.290 179.846 177.584 -0.047 0.000 1.181 198 A CA 1.727 53.724 52.037 -0.067 0.000 0.627 198 A CB -0.729 18.248 19.000 -0.038 0.000 0.818 198 A HN 0.560 nan 8.150 nan 0.000 0.445 199 Q N -0.732 119.039 119.800 -0.048 0.000 2.084 199 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 199 Q C 1.983 177.963 176.000 -0.033 0.000 0.978 199 Q CA 1.466 57.246 55.803 -0.038 0.000 0.844 199 Q CB -0.130 28.584 28.738 -0.040 0.000 0.898 199 Q HN 0.584 nan 8.270 nan 0.000 0.426 200 E N 0.108 120.296 120.200 -0.021 0.000 2.150 200 E HA -0.108 4.242 4.350 0.000 0.000 0.193 200 E C 1.853 178.469 176.600 0.028 0.000 0.985 200 E CA 0.771 57.194 56.400 0.039 0.000 0.814 200 E CB -0.048 29.690 29.700 0.063 0.000 0.752 200 E HN 0.404 nan 8.360 nan 0.000 0.466 201 M N 0.659 120.251 119.600 -0.013 0.000 2.446 201 M HA -0.136 4.344 4.480 0.000 0.000 0.263 201 M C 1.839 178.119 176.300 -0.033 0.000 1.066 201 M CA 1.150 56.440 55.300 -0.018 0.000 1.087 201 M CB -0.693 31.887 32.600 -0.034 0.000 1.406 201 M HN 0.131 nan 8.290 nan 0.000 0.459 202 Q N -0.201 119.569 119.800 -0.049 0.000 2.224 202 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 202 Q C 1.623 177.556 176.000 -0.111 0.000 0.970 202 Q CA 0.901 56.668 55.803 -0.059 0.000 0.865 202 Q CB 0.109 28.817 28.738 -0.052 0.000 0.922 202 Q HN 0.314 nan 8.270 nan 0.000 0.445 203 K N -0.905 119.364 120.400 -0.217 0.000 2.391 203 K HA 0.182 4.502 4.320 0.000 0.000 0.197 203 K C 0.075 176.294 176.600 -0.634 0.000 1.087 203 K CA 0.470 56.482 56.287 -0.459 0.000 1.012 203 K CB 0.981 33.105 32.500 -0.628 0.000 0.925 203 K HN 0.188 nan 8.250 nan 0.000 0.547 204 H N -1.153 117.923 119.070 0.009 0.000 3.012 204 H HA 0.145 4.701 4.556 0.000 0.000 0.367 204 H C 0.493 175.824 175.328 0.005 0.000 1.211 204 H CA -0.356 55.702 56.048 0.017 0.000 1.139 204 H CB 1.926 31.677 29.762 -0.019 0.000 1.838 204 H HN -0.100 nan 8.280 nan 0.000 0.550 205 S N 1.157 116.945 115.700 0.147 0.000 2.528 205 S HA 0.195 4.665 4.470 0.000 0.000 0.219 205 S C 0.548 175.158 174.600 0.016 0.000 0.985 205 S CA -0.031 58.215 58.200 0.077 0.000 0.914 205 S CB 0.168 63.426 63.200 0.097 0.000 0.776 205 S HN 0.335 nan 8.310 nan 0.000 0.526 206 L N 1.613 122.826 121.223 -0.016 0.000 2.386 206 L HA 0.687 5.027 4.340 0.000 0.000 0.271 206 L C -1.368 175.412 176.870 -0.150 0.000 0.993 206 L CA -0.830 53.923 54.840 -0.144 0.000 0.819 206 L CB 2.384 44.250 42.059 -0.323 0.000 1.294 206 L HN -0.039 nan 8.230 nan 0.000 0.414 207 V N 4.348 124.167 119.914 -0.158 0.000 2.577 207 V HA 0.431 4.551 4.120 0.000 0.000 0.303 207 V C -0.271 175.703 176.094 -0.199 0.000 1.042 207 V CA -0.426 61.776 62.300 -0.163 0.000 0.872 207 V CB 2.244 34.000 31.823 -0.112 0.000 0.998 207 V HN 0.524 nan 8.190 nan 0.000 0.423 208 L N 3.735 124.820 121.223 -0.231 0.000 2.325 208 L HA 0.506 4.846 4.340 0.000 0.000 0.279 208 L C -1.082 175.781 176.870 -0.011 0.000 1.054 208 L CA -0.320 54.383 54.840 -0.228 0.000 0.804 208 L CB 1.532 43.326 42.059 -0.442 0.000 1.200 208 L HN 0.580 nan 8.230 nan 0.000 0.436 209 W N 4.281 125.418 121.300 -0.272 0.000 2.282 209 W HA 0.374 5.034 4.660 0.000 0.000 0.322 209 W C -2.109 174.230 176.519 -0.300 0.000 1.011 209 W CA -3.094 54.069 57.345 -0.305 0.000 1.392 209 W CB 0.352 29.606 29.460 -0.344 0.000 1.215 209 W HN 0.161 nan 8.180 nan 0.000 0.394 210 P HA -0.001 nan 4.420 nan 0.000 0.266 210 P C -0.004 176.945 177.300 -0.585 0.000 1.195 210 P CA 0.340 63.004 63.100 -0.727 0.000 0.768 210 P CB 0.236 31.188 31.700 -1.247 0.000 0.838 211 F N -1.842 118.066 119.950 -0.070 0.000 3.006 211 F HA -0.296 4.231 4.527 -0.000 0.000 0.289 211 F C 1.081 177.022 175.800 0.234 0.000 0.772 211 F CA 1.138 59.132 58.000 -0.010 0.000 1.162 211 F CB -2.404 36.563 39.000 -0.055 0.000 1.382 211 F HN 0.592 nan 8.300 nan 0.000 0.406 212 H N -1.469 117.693 119.070 0.152 0.000 1.785 212 H HA 0.569 5.125 4.556 0.000 0.000 0.156 212 H C 1.216 176.520 175.328 -0.041 0.000 1.015 212 H CA 0.406 56.507 56.048 0.088 0.000 1.056 212 H CB 1.374 31.268 29.762 0.219 0.000 0.903 212 H HN 0.259 nan 8.280 nan 0.000 0.313 213 G N 0.602 109.554 108.800 0.254 0.000 2.335 213 G HA2 0.339 4.299 3.960 0.000 0.000 0.291 213 G HA3 0.339 4.299 3.960 0.000 0.000 0.291 213 G C -2.039 172.844 174.900 -0.027 0.000 1.261 213 G CA 0.023 45.191 45.100 0.112 0.000 0.871 213 G HN 0.369 nan 8.290 nan 0.000 0.491 214 V N -0.453 119.378 119.914 -0.138 0.000 2.876 214 V HA 0.864 4.984 4.120 0.000 0.000 0.312 214 V C -1.547 174.386 176.094 -0.269 0.000 1.085 214 V CA -0.965 61.195 62.300 -0.235 0.000 0.945 214 V CB 1.732 33.365 31.823 -0.317 0.000 1.017 214 V HN 0.662 nan 8.190 nan 0.000 0.428 215 F N 3.496 123.175 119.950 -0.450 0.000 2.482 215 F HA 0.861 5.389 4.527 0.001 0.000 0.331 215 F C 0.705 176.325 175.800 -0.299 0.000 1.115 215 F CA -0.182 57.570 58.000 -0.413 0.000 0.955 215 F CB 2.282 40.949 39.000 -0.555 0.000 1.136 215 F HN 0.655 nan 8.300 nan 0.000 0.452 216 G N 0.866 109.585 108.800 -0.136 0.000 2.519 216 G HA2 0.541 4.501 3.960 0.000 0.000 0.307 216 G HA3 0.541 4.501 3.960 0.000 0.000 0.307 216 G C -1.642 173.233 174.900 -0.043 0.000 1.266 216 G CA -0.726 44.319 45.100 -0.092 0.000 0.970 216 G HN 0.603 nan 8.290 nan 0.000 0.481 217 S N -0.857 114.838 115.700 -0.008 0.000 2.568 217 S HA 0.933 5.403 4.470 0.000 0.000 0.293 217 S C 0.060 174.693 174.600 0.055 0.000 1.089 217 S CA 0.163 58.370 58.200 0.013 0.000 0.945 217 S CB 1.698 64.900 63.200 0.004 0.000 1.077 217 S HN 1.734 nan 8.310 nan 0.000 0.485 218 G N 2.100 110.950 108.800 0.083 0.000 2.559 218 G HA2 0.501 4.461 3.960 0.000 0.000 0.291 218 G HA3 0.501 4.461 3.960 0.000 0.000 0.291 218 G C -2.865 172.105 174.900 0.116 0.000 1.424 218 G CA -0.833 44.327 45.100 0.100 0.000 0.786 218 G HN 0.409 nan 8.290 nan 0.000 0.485 219 P HA 0.091 nan 4.420 nan 0.000 0.222 219 P C 0.832 178.202 177.300 0.115 0.000 1.153 219 P CA 1.378 64.538 63.100 0.100 0.000 0.798 219 P CB 0.297 32.041 31.700 0.073 0.000 0.796 220 T N -4.628 110.002 114.554 0.127 0.000 2.883 220 T HA 0.421 4.771 4.350 0.000 0.000 0.296 220 T C 1.070 175.878 174.700 0.181 0.000 1.117 220 T CA -0.828 61.360 62.100 0.147 0.000 1.006 220 T CB 0.994 69.920 68.868 0.096 0.000 1.191 220 T HN -0.218 nan 8.240 nan 0.000 0.508 221 L N 0.354 121.705 121.223 0.214 0.000 2.042 221 L HA -0.085 4.255 4.340 0.000 0.000 0.210 221 L C 2.294 179.295 176.870 0.218 0.000 1.076 221 L CA 1.649 56.622 54.840 0.221 0.000 0.749 221 L CB -0.578 41.609 42.059 0.214 0.000 0.893 221 L HN 0.708 nan 8.230 nan 0.000 0.432 222 D N -0.374 120.123 120.400 0.161 0.000 2.117 222 D HA -0.162 4.478 4.640 0.000 0.000 0.197 222 D C 2.265 178.685 176.300 0.199 0.000 0.987 222 D CA 0.993 55.081 54.000 0.145 0.000 0.829 222 D CB -0.031 40.819 40.800 0.083 0.000 0.961 222 D HN 0.238 nan 8.370 nan 0.000 0.460 223 E N -0.143 120.156 120.200 0.164 0.000 2.152 223 E HA -0.054 4.296 4.350 0.000 0.000 0.192 223 E C 2.105 178.812 176.600 0.177 0.000 0.983 223 E CA 0.758 57.251 56.400 0.155 0.000 0.818 223 E CB -0.331 29.439 29.700 0.117 0.000 0.758 223 E HN 0.290 nan 8.360 nan 0.000 0.467 224 T N 1.034 115.701 114.554 0.188 0.000 2.770 224 T HA -0.075 4.275 4.350 0.000 0.000 0.263 224 T C 1.689 176.500 174.700 0.185 0.000 1.039 224 T CA 0.768 62.964 62.100 0.161 0.000 1.142 224 T CB -0.502 68.458 68.868 0.153 0.000 0.868 224 T HN 0.134 nan 8.240 nan 0.000 0.435 225 F N 2.157 122.183 119.950 0.127 0.000 2.065 225 F HA -0.109 4.419 4.527 0.000 0.000 0.298 225 F C 2.482 178.391 175.800 0.181 0.000 1.112 225 F CA 1.660 59.764 58.000 0.173 0.000 1.212 225 F CB -0.703 38.395 39.000 0.164 0.000 0.975 225 F HN 0.209 nan 8.300 nan 0.000 0.476 226 G N 0.255 109.337 108.800 0.471 0.000 2.422 226 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 226 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 226 G C 1.511 176.535 174.900 0.207 0.000 1.146 226 G CA 0.942 46.248 45.100 0.342 0.000 0.769 226 G HN 0.446 nan 8.290 nan 0.000 0.547 227 L N 0.790 122.109 121.223 0.161 0.000 1.970 227 L HA -0.008 4.332 4.340 0.000 0.000 0.212 227 L C 2.678 179.566 176.870 0.030 0.000 1.071 227 L CA 1.638 56.556 54.840 0.130 0.000 0.751 227 L CB -0.584 41.535 42.059 0.100 0.000 0.889 227 L HN 0.257 nan 8.230 nan 0.000 0.432 228 I N -0.256 120.263 120.570 -0.086 0.000 2.226 228 I HA -0.273 3.897 4.170 0.000 0.000 0.245 228 I C 2.217 178.199 176.117 -0.224 0.000 1.100 228 I CA 1.576 62.721 61.300 -0.259 0.000 1.374 228 I CB -0.524 37.232 38.000 -0.406 0.000 1.057 228 I HN 0.386 nan 8.210 nan 0.000 0.413 229 D N 0.416 120.783 120.400 -0.055 0.000 2.144 229 D HA -0.154 4.486 4.640 0.000 0.000 0.199 229 D C 2.132 178.525 176.300 0.154 0.000 0.984 229 D CA 1.464 55.565 54.000 0.168 0.000 0.834 229 D CB 0.022 41.030 40.800 0.346 0.000 0.955 229 D HN 0.196 nan 8.370 nan 0.000 0.465 230 T N -0.188 114.463 114.554 0.162 0.000 2.674 230 T HA -0.108 4.242 4.350 0.000 0.000 0.265 230 T C 1.951 176.798 174.700 0.246 0.000 1.039 230 T CA 1.773 64.002 62.100 0.214 0.000 1.150 230 T CB -0.549 68.483 68.868 0.273 0.000 0.864 230 T HN 0.234 nan 8.240 nan 0.000 0.427 231 A N 1.416 124.361 122.820 0.207 0.000 1.908 231 A HA -0.171 4.149 4.320 0.000 0.000 0.218 231 A C 2.192 179.790 177.584 0.024 0.000 1.181 231 A CA 2.192 54.275 52.037 0.077 0.000 0.627 231 A CB -0.594 18.220 19.000 -0.310 0.000 0.818 231 A HN 0.536 nan 8.150 nan 0.000 0.445 232 E N -0.002 120.165 120.200 -0.055 0.000 2.158 232 E HA -0.139 4.211 4.350 0.000 0.000 0.191 232 E C 1.885 178.520 176.600 0.058 0.000 0.982 232 E CA 1.565 57.922 56.400 -0.072 0.000 0.823 232 E CB -0.154 29.386 29.700 -0.268 0.000 0.766 232 E HN 0.451 nan 8.360 nan 0.000 0.468 233 K N 0.181 120.647 120.400 0.111 0.000 2.026 233 K HA -0.065 4.255 4.320 0.000 0.000 0.208 233 K C 2.233 178.881 176.600 0.079 0.000 1.048 233 K CA 1.765 58.120 56.287 0.112 0.000 0.929 233 K CB -0.944 31.631 32.500 0.126 0.000 0.713 233 K HN 0.102 nan 8.250 nan 0.000 0.439 234 S N -0.535 115.224 115.700 0.098 0.000 2.370 234 S HA -0.115 4.355 4.470 0.000 0.000 0.226 234 S C 1.953 176.572 174.600 0.031 0.000 1.033 234 S CA 1.366 59.615 58.200 0.082 0.000 1.011 234 S CB -0.602 62.695 63.200 0.161 0.000 0.852 234 S HN 0.483 nan 8.310 nan 0.000 0.457 235 A N 0.754 123.599 122.820 0.042 0.000 1.933 235 A HA -0.157 4.163 4.320 0.000 0.000 0.218 235 A C 2.155 179.729 177.584 -0.016 0.000 1.175 235 A CA 1.793 53.836 52.037 0.010 0.000 0.628 235 A CB -0.863 18.160 19.000 0.039 0.000 0.814 235 A HN 0.727 nan 8.150 nan 0.000 0.444 236 Q N -0.241 119.567 119.800 0.013 0.000 2.084 236 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 236 Q C 2.012 177.995 176.000 -0.027 0.000 0.978 236 Q CA 1.928 57.740 55.803 0.014 0.000 0.844 236 Q CB -0.211 28.558 28.738 0.053 0.000 0.898 236 Q HN 0.420 nan 8.270 nan 0.000 0.426 237 V N 1.302 121.196 119.914 -0.034 0.000 2.287 237 V HA -0.313 3.807 4.120 0.000 0.000 0.248 237 V C 2.417 178.413 176.094 -0.165 0.000 1.053 237 V CA 1.725 63.986 62.300 -0.064 0.000 1.027 237 V CB -0.608 31.192 31.823 -0.038 0.000 0.646 237 V HN 0.404 nan 8.190 nan 0.000 0.447 238 L N -0.494 120.581 121.223 -0.246 0.000 2.012 238 L HA -0.192 4.148 4.340 0.000 0.000 0.210 238 L C 2.508 178.968 176.870 -0.684 0.000 1.073 238 L CA 1.360 55.843 54.840 -0.595 0.000 0.748 238 L CB -0.779 40.938 42.059 -0.570 0.000 0.891 238 L HN 0.207 nan 8.230 nan 0.000 0.431 239 V N -0.012 119.726 119.914 -0.293 0.000 2.332 239 V HA -0.321 3.800 4.120 0.000 0.000 0.248 239 V C 2.518 178.567 176.094 -0.074 0.000 1.055 239 V CA 1.876 64.110 62.300 -0.110 0.000 1.038 239 V CB -0.562 31.259 31.823 -0.003 0.000 0.651 239 V HN 0.439 nan 8.190 nan 0.000 0.450 240 K N -0.320 120.032 120.400 -0.079 0.000 2.009 240 K HA -0.162 4.158 4.320 0.000 0.000 0.210 240 K C 2.067 178.647 176.600 -0.034 0.000 1.049 240 K CA 1.656 57.922 56.287 -0.035 0.000 0.929 240 K CB -0.556 31.930 32.500 -0.024 0.000 0.714 240 K HN 0.333 nan 8.250 nan 0.000 0.440 241 V N 0.882 120.731 119.914 -0.108 0.000 2.287 241 V HA -0.281 3.839 4.120 0.000 0.000 0.248 241 V C 2.051 178.186 176.094 0.068 0.000 1.053 241 V CA 1.766 64.032 62.300 -0.055 0.000 1.027 241 V CB -0.688 31.059 31.823 -0.127 0.000 0.646 241 V HN 0.328 nan 8.190 nan 0.000 0.447 242 Y N -0.016 120.289 120.300 0.008 0.000 2.242 242 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 242 Y C 2.820 178.726 175.900 0.010 0.000 1.137 242 Y CA 0.772 58.870 58.100 -0.003 0.000 1.181 242 Y CB -0.246 38.205 38.460 -0.014 0.000 0.989 242 Y HN 0.204 nan 8.280 nan 0.000 0.527 243 S N 0.128 115.924 115.700 0.161 0.000 2.419 243 S HA -0.153 4.317 4.470 0.000 0.000 0.233 243 S C 1.635 176.288 174.600 0.089 0.000 1.016 243 S CA 1.099 59.359 58.200 0.101 0.000 0.974 243 S CB -0.233 63.007 63.200 0.066 0.000 0.786 243 S HN 0.438 nan 8.310 nan 0.000 0.492 244 M N 0.067 119.726 119.600 0.099 0.000 2.495 244 M HA 0.185 4.665 4.480 0.000 0.000 0.237 244 M C 1.430 177.812 176.300 0.138 0.000 1.131 244 M CA 0.446 55.809 55.300 0.106 0.000 1.032 244 M CB 0.456 33.118 32.600 0.103 0.000 1.513 244 M HN 0.482 nan 8.290 nan 0.000 0.488 245 G N 0.289 109.166 108.800 0.129 0.000 2.184 245 G HA2 -0.001 3.959 3.960 0.000 0.000 0.206 245 G HA3 -0.001 3.959 3.960 0.000 0.000 0.206 245 G C 0.355 175.291 174.900 0.060 0.000 0.995 245 G CA -0.317 44.845 45.100 0.104 0.000 0.651 245 G HN 0.878 nan 8.290 nan 0.000 0.511 246 G N -0.945 107.924 108.800 0.115 0.000 2.541 246 G HA2 0.273 4.233 3.960 0.000 0.000 0.686 246 G HA3 0.273 4.233 3.960 0.000 0.000 0.686 246 G C -0.115 174.799 174.900 0.024 0.000 1.286 246 G CA -0.135 45.018 45.100 0.089 0.000 0.894 246 G HN 1.000 nan 8.290 nan 0.000 0.575 247 M N -0.149 119.456 119.600 0.009 0.000 2.233 247 M HA 0.381 4.861 4.480 0.000 0.000 0.350 247 M C 0.713 176.936 176.300 -0.128 0.000 1.176 247 M CA 0.270 55.586 55.300 0.026 0.000 1.150 247 M CB 0.851 33.482 32.600 0.052 0.000 1.530 247 M HN 0.611 nan 8.290 nan 0.000 0.459 248 W N 0.305 121.627 121.300 0.037 0.000 2.808 248 W HA 0.070 4.730 4.660 0.001 0.000 0.266 248 W C 0.785 177.320 176.519 0.026 0.000 1.247 248 W CA 0.019 57.380 57.345 0.028 0.000 1.440 248 W CB 0.501 29.975 29.460 0.023 0.000 1.040 248 W HN 0.472 nan 8.180 nan 0.000 0.606 249 Q N -0.572 119.363 119.800 0.224 0.000 2.511 249 Q HA 0.680 5.020 4.340 0.000 0.000 0.289 249 Q C -0.935 175.123 176.000 0.097 0.000 1.021 249 Q CA -0.495 55.390 55.803 0.136 0.000 0.785 249 Q CB 2.556 31.369 28.738 0.124 0.000 1.472 249 Q HN -0.147 nan 8.270 nan 0.000 0.411 250 T N -0.648 113.950 114.554 0.073 0.000 2.661 250 T HA 0.515 4.865 4.350 0.000 0.000 0.305 250 T C -1.062 173.669 174.700 0.053 0.000 1.441 250 T CA -0.723 61.413 62.100 0.061 0.000 0.999 250 T CB 1.018 69.921 68.868 0.060 0.000 1.650 250 T HN 0.545 nan 8.240 nan 0.000 0.489 251 I N 3.393 123.993 120.570 0.050 0.000 2.533 251 I HA 0.246 4.416 4.170 0.000 0.000 0.284 251 I C 1.210 177.357 176.117 0.051 0.000 1.109 251 I CA -0.294 61.032 61.300 0.043 0.000 1.412 251 I CB 0.938 38.960 38.000 0.037 0.000 1.396 251 I HN 0.654 nan 8.210 nan 0.000 0.543 252 S N 6.284 122.010 115.700 0.043 0.000 2.645 252 S HA 0.241 4.711 4.470 0.000 0.000 0.266 252 S C 1.200 175.831 174.600 0.051 0.000 1.258 252 S CA -0.682 57.546 58.200 0.046 0.000 0.990 252 S CB 1.431 64.653 63.200 0.038 0.000 0.967 252 S HN 0.777 nan 8.310 nan 0.000 0.556 253 R N 1.136 121.670 120.500 0.057 0.000 2.096 253 R HA -0.173 4.167 4.340 0.000 0.000 0.240 253 R C 1.896 178.222 176.300 0.042 0.000 1.139 253 R CA 2.151 58.289 56.100 0.064 0.000 0.952 253 R CB -0.534 29.803 30.300 0.062 0.000 0.854 253 R HN 0.877 nan 8.270 nan 0.000 0.436 254 E N 0.621 120.840 120.200 0.032 0.000 2.152 254 E HA -0.182 4.168 4.350 0.000 0.000 0.192 254 E C 1.686 178.293 176.600 0.012 0.000 0.983 254 E CA 1.193 57.605 56.400 0.021 0.000 0.818 254 E CB -0.305 29.407 29.700 0.020 0.000 0.758 254 E HN 0.597 nan 8.360 nan 0.000 0.467 255 E N 1.118 121.326 120.200 0.014 0.000 2.077 255 E HA -0.088 4.262 4.350 0.000 0.000 0.193 255 E C 2.378 178.969 176.600 -0.015 0.000 0.989 255 E CA 0.822 57.225 56.400 0.005 0.000 0.800 255 E CB -0.178 29.529 29.700 0.012 0.000 0.746 255 E HN 0.184 nan 8.360 nan 0.000 0.452 256 L N 0.754 121.964 121.223 -0.021 0.000 2.012 256 L HA -0.218 4.122 4.340 0.000 0.000 0.210 256 L C 2.469 179.278 176.870 -0.102 0.000 1.073 256 L CA 1.036 55.828 54.840 -0.080 0.000 0.748 256 L CB -0.396 41.640 42.059 -0.038 0.000 0.891 256 L HN 0.184 nan 8.230 nan 0.000 0.431 257 I N -0.218 120.326 120.570 -0.044 0.000 2.163 257 I HA -0.315 3.855 4.170 0.000 0.000 0.243 257 I C 2.835 178.935 176.117 -0.028 0.000 1.085 257 I CA 1.260 62.540 61.300 -0.034 0.000 1.347 257 I CB -0.563 37.436 38.000 -0.001 0.000 1.044 257 I HN 0.221 nan 8.210 nan 0.000 0.408 258 A N 0.828 123.640 122.820 -0.013 0.000 1.883 258 A HA -0.246 4.074 4.320 0.000 0.000 0.217 258 A C 2.284 179.877 177.584 0.016 0.000 1.186 258 A CA 1.724 53.761 52.037 -0.000 0.000 0.624 258 A CB -0.921 18.081 19.000 0.005 0.000 0.822 258 A HN 0.389 nan 8.150 nan 0.000 0.444 259 L N 0.121 121.349 121.223 0.009 0.000 2.013 259 L HA -0.125 4.215 4.340 0.000 0.000 0.212 259 L C 2.445 179.362 176.870 0.078 0.000 1.073 259 L CA 2.535 57.407 54.840 0.053 0.000 0.753 259 L CB -1.040 40.981 42.059 -0.063 0.000 0.890 259 L HN 0.326 nan 8.230 nan 0.000 0.432 260 G N -1.202 107.572 108.800 -0.044 0.000 2.418 260 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 260 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 260 G C 1.693 176.606 174.900 0.021 0.000 1.158 260 G CA 0.806 45.876 45.100 -0.051 0.000 0.771 260 G HN 0.401 nan 8.290 nan 0.000 0.545 261 K N -0.043 120.363 120.400 0.010 0.000 2.026 261 K HA -0.106 4.214 4.320 0.000 0.000 0.208 261 K C 2.590 179.186 176.600 -0.006 0.000 1.048 261 K CA 1.322 57.611 56.287 0.003 0.000 0.929 261 K CB -0.108 32.388 32.500 -0.007 0.000 0.713 261 K HN 0.162 nan 8.250 nan 0.000 0.439 262 R N 0.514 121.013 120.500 -0.002 0.000 2.092 262 R HA -0.080 4.260 4.340 0.000 0.000 0.231 262 R C 1.344 177.494 176.300 -0.250 0.000 1.119 262 R CA 1.468 57.494 56.100 -0.123 0.000 0.970 262 R CB -0.283 29.933 30.300 -0.141 0.000 0.864 262 R HN 0.077 nan 8.270 nan 0.000 0.440 263 F N -0.242 119.673 119.950 -0.058 0.000 2.693 263 F HA 0.339 4.865 4.527 -0.000 0.000 0.303 263 F C 1.372 177.144 175.800 -0.047 0.000 1.097 263 F CA 0.513 58.481 58.000 -0.055 0.000 1.330 263 F CB 0.644 39.600 39.000 -0.073 0.000 1.067 263 F HN 0.298 nan 8.300 nan 0.000 0.565 264 G N 1.341 110.182 108.800 0.068 0.000 2.198 264 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 264 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 264 G C 0.051 174.978 174.900 0.044 0.000 1.025 264 G CA 0.318 45.439 45.100 0.035 0.000 0.769 264 G HN 0.484 nan 8.290 nan 0.000 0.507 265 V N -3.650 116.291 119.914 0.045 0.000 2.994 265 V HA 0.951 5.071 4.120 0.000 0.000 0.318 265 V C 0.259 176.354 176.094 0.002 0.000 1.085 265 V CA -0.367 61.945 62.300 0.020 0.000 0.998 265 V CB 2.194 34.014 31.823 -0.006 0.000 1.063 265 V HN 0.363 nan 8.190 nan 0.000 0.447 266 T N 4.125 118.687 114.554 0.013 0.000 2.947 266 T HA 0.486 4.836 4.350 0.000 0.000 0.337 266 T C -2.545 172.180 174.700 0.042 0.000 1.139 266 T CA -0.670 61.444 62.100 0.023 0.000 0.992 266 T CB 0.730 69.621 68.868 0.038 0.000 1.043 266 T HN 0.826 nan 8.240 nan 0.000 0.498 267 P HA 0.194 nan 4.420 nan 0.000 0.275 267 P C 0.039 177.495 177.300 0.261 0.000 1.228 267 P CA -0.891 62.241 63.100 0.054 0.000 0.786 267 P CB 0.685 32.232 31.700 -0.254 0.000 0.927 268 L N 2.440 123.954 121.223 0.485 0.000 2.780 268 L HA -0.022 4.318 4.340 0.000 0.000 0.275 268 L C 1.609 178.667 176.870 0.313 0.000 1.153 268 L CA 0.505 55.567 54.840 0.370 0.000 0.993 268 L CB -0.762 41.505 42.059 0.346 0.000 1.319 268 L HN 0.565 nan 8.230 nan 0.000 0.479 269 A N 3.148 126.082 122.820 0.191 0.000 1.933 269 A HA -0.182 4.138 4.320 0.000 0.000 0.218 269 A C 2.174 179.835 177.584 0.129 0.000 1.175 269 A CA 1.768 53.894 52.037 0.147 0.000 0.628 269 A CB -0.732 18.325 19.000 0.096 0.000 0.814 269 A HN 0.956 nan 8.150 nan 0.000 0.444 270 S N -0.289 115.474 115.700 0.105 0.000 2.447 270 S HA 0.167 4.637 4.470 0.000 0.000 0.233 270 S C 1.673 176.305 174.600 0.052 0.000 1.006 270 S CA 0.982 59.221 58.200 0.067 0.000 0.957 270 S CB -0.388 62.842 63.200 0.049 0.000 0.773 270 S HN 0.887 nan 8.310 nan 0.000 0.507 271 A N 0.593 123.452 122.820 0.065 0.000 2.251 271 A HA 0.519 4.839 4.320 0.000 0.000 0.209 271 A C 1.326 178.996 177.584 0.143 0.000 1.187 271 A CA -0.025 52.008 52.037 -0.006 0.000 0.823 271 A CB -0.349 18.446 19.000 -0.341 0.000 0.846 271 A HN 0.542 nan 8.150 nan 0.000 0.486 272 L N 0.305 121.636 121.223 0.180 0.000 3.034 272 L HA 0.350 4.690 4.340 0.000 0.000 0.245 272 L C 1.118 178.052 176.870 0.107 0.000 1.295 272 L CA -0.497 54.453 54.840 0.185 0.000 1.068 272 L CB -0.026 42.150 42.059 0.195 0.000 1.426 272 L HN 0.351 nan 8.230 nan 0.000 0.531 273 A N 0.000 122.867 122.820 0.079 0.000 2.254 273 A HA 0.000 4.320 4.320 0.000 0.000 0.244 273 A CA 0.000 52.068 52.037 0.052 0.000 0.836 273 A CB 0.000 19.021 19.000 0.035 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486