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 3edm_1_D DATA FIRST_RESID 2 DATA SEQUENCE QRFTNRTIVV AGAGRDIGRA CAIRFAQEGA NVVLTYNGXA EGAATAVAEI DATA SEQUENCE EKLGRSALAI KADLTNAAEV EAAISAAADK FGEIHGLVHV AGGLIARKTI DATA SEQUENCE AEMDEAFWHQ VLDVNLTSLF LTAKTALPKM AKGGAIVTFS SQAGRDGGGP DATA SEQUENCE GALAYATSKG AVMTFTRGLA KEVGPKIRVN AVCPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXGSSEDVA GLVAFLASDD AAYVTGACYD ING 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 0.000 175.982 176.000 -0.031 0.000 1.003 2 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 2 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 3 R N -0.653 119.821 120.500 -0.043 0.000 2.127 3 R HA 0.050 4.390 4.340 0.000 0.000 0.238 3 R C 0.181 176.155 176.300 -0.544 0.000 1.134 3 R CA 1.759 57.689 56.100 -0.282 0.000 0.975 3 R CB 0.017 30.117 30.300 -0.334 0.000 0.865 3 R HN 0.529 nan 8.270 nan 0.000 0.447 4 F N -0.056 119.876 119.950 -0.030 0.000 2.855 4 F HA 0.195 4.722 4.527 -0.000 0.000 0.317 4 F C 0.079 175.830 175.800 -0.082 0.000 1.169 4 F CA -0.449 57.505 58.000 -0.077 0.000 1.299 4 F CB 0.523 39.526 39.000 0.003 0.000 0.962 4 F HN -0.302 nan 8.300 nan 0.000 0.506 5 T N 2.180 116.743 114.554 0.014 0.000 2.831 5 T HA -0.064 4.286 4.350 0.000 0.000 0.291 5 T C 0.670 175.359 174.700 -0.018 0.000 0.981 5 T CA 0.396 62.497 62.100 0.001 0.000 1.174 5 T CB -0.189 68.669 68.868 -0.017 0.000 0.929 5 T HN 0.375 nan 8.240 nan 0.000 0.532 6 N N 2.068 120.762 118.700 -0.010 0.000 2.747 6 N HA -0.160 4.580 4.740 0.000 0.000 0.249 6 N C -0.308 175.185 175.510 -0.029 0.000 1.107 6 N CA 0.833 53.873 53.050 -0.016 0.000 0.707 6 N CB -0.533 37.949 38.487 -0.008 0.000 1.054 6 N HN 0.592 nan 8.380 nan 0.000 0.555 7 R N -0.142 120.336 120.500 -0.036 0.000 2.711 7 R HA 0.540 4.880 4.340 0.000 0.000 0.284 7 R C -0.132 176.117 176.300 -0.084 0.000 0.968 7 R CA -0.419 55.656 56.100 -0.043 0.000 0.924 7 R CB 1.405 31.663 30.300 -0.070 0.000 1.162 7 R HN -0.088 nan 8.270 nan 0.000 0.465 8 T N 3.248 117.761 114.554 -0.068 0.000 2.770 8 T HA 0.467 4.817 4.350 0.000 0.000 0.283 8 T C -0.021 174.600 174.700 -0.132 0.000 0.988 8 T CA -0.545 61.460 62.100 -0.158 0.000 0.957 8 T CB 0.836 69.652 68.868 -0.086 0.000 0.930 8 T HN 0.218 nan 8.240 nan 0.000 0.443 9 I N 3.677 124.088 120.570 -0.265 0.000 2.406 9 I HA 0.376 4.546 4.170 0.000 0.000 0.290 9 I C -0.130 175.827 176.117 -0.266 0.000 0.999 9 I CA -1.073 59.996 61.300 -0.385 0.000 1.124 9 I CB 1.596 39.058 38.000 -0.896 0.000 1.289 9 I HN 0.316 nan 8.210 nan 0.000 0.441 10 V N 7.113 126.922 119.914 -0.175 0.000 2.364 10 V HA 0.305 4.425 4.120 0.000 0.000 0.272 10 V C 0.198 176.245 176.094 -0.077 0.000 1.036 10 V CA -0.623 61.626 62.300 -0.084 0.000 0.880 10 V CB 1.865 33.672 31.823 -0.026 0.000 0.991 10 V HN 0.425 nan 8.190 nan 0.000 0.460 11 V N 5.083 124.972 119.914 -0.043 0.000 2.333 11 V HA 0.569 4.689 4.120 0.000 0.000 0.274 11 V C 0.581 176.674 176.094 -0.002 0.000 1.028 11 V CA -0.492 61.810 62.300 0.003 0.000 0.851 11 V CB 1.406 33.258 31.823 0.048 0.000 1.000 11 V HN 0.927 nan 8.190 nan 0.000 0.456 12 A N 4.081 126.889 122.820 -0.020 0.000 2.294 12 A HA 0.684 5.004 4.320 0.000 0.000 0.316 12 A C 0.953 178.439 177.584 -0.163 0.000 1.359 12 A CA 0.253 52.246 52.037 -0.073 0.000 0.956 12 A CB -0.072 18.903 19.000 -0.041 0.000 1.155 12 A HN 1.913 nan 8.150 nan 0.000 0.544 13 G N 1.106 109.847 108.800 -0.100 0.000 2.754 13 G HA2 0.219 4.179 3.960 0.000 0.000 0.215 13 G HA3 0.219 4.179 3.960 0.000 0.000 0.215 13 G C 0.390 175.254 174.900 -0.060 0.000 1.121 13 G CA -0.065 44.975 45.100 -0.100 0.000 0.954 13 G HN 1.914 nan 8.290 nan 0.000 0.511 14 A N -0.379 122.443 122.820 0.003 0.000 2.460 14 A HA 0.677 4.997 4.320 0.000 0.000 0.258 14 A C 2.076 179.670 177.584 0.015 0.000 1.300 14 A CA 1.408 53.451 52.037 0.011 0.000 0.913 14 A CB 0.015 19.038 19.000 0.039 0.000 1.031 14 A HN 1.560 nan 8.150 nan 0.000 0.512 15 G N -0.518 108.293 108.800 0.019 0.000 2.430 15 G HA2 0.346 4.306 3.960 0.000 0.000 0.216 15 G HA3 0.346 4.306 3.960 0.000 0.000 0.216 15 G C 0.904 175.784 174.900 -0.033 0.000 1.146 15 G CA 1.002 46.099 45.100 -0.005 0.000 0.793 15 G HN 0.883 nan 8.290 nan 0.000 0.537 16 R N -0.224 120.256 120.500 -0.034 0.000 2.888 16 R HA 0.591 4.931 4.340 0.000 0.000 0.264 16 R C 0.629 176.903 176.300 -0.044 0.000 1.045 16 R CA 0.208 56.285 56.100 -0.039 0.000 0.962 16 R CB -0.114 30.163 30.300 -0.039 0.000 1.210 16 R HN 0.127 nan 8.270 nan 0.000 0.479 17 D N -0.408 119.969 120.400 -0.037 0.000 3.899 17 D HA -0.287 4.353 4.640 0.000 0.000 0.146 17 D C 1.696 177.973 176.300 -0.038 0.000 0.820 17 D CA 2.450 56.428 54.000 -0.036 0.000 1.056 17 D CB -0.523 40.251 40.800 -0.043 0.000 0.474 17 D HN 0.572 nan 8.370 nan 0.000 0.457 18 I N 1.531 122.065 120.570 -0.059 0.000 2.202 18 I HA -0.149 4.021 4.170 0.000 0.000 0.242 18 I C 2.715 178.796 176.117 -0.059 0.000 1.091 18 I CA 1.787 63.051 61.300 -0.059 0.000 1.368 18 I CB -0.565 37.370 38.000 -0.109 0.000 1.058 18 I HN 0.425 nan 8.210 nan 0.000 0.410 19 G N 0.392 109.130 108.800 -0.103 0.000 2.422 19 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 19 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 19 G C 1.805 176.702 174.900 -0.004 0.000 1.146 19 G CA 0.561 45.625 45.100 -0.059 0.000 0.769 19 G HN 0.249 nan 8.290 nan 0.000 0.547 20 R N 0.379 120.869 120.500 -0.017 0.000 2.070 20 R HA 0.010 4.350 4.340 0.000 0.000 0.233 20 R C 2.962 179.264 176.300 0.003 0.000 1.137 20 R CA 1.391 57.488 56.100 -0.004 0.000 0.945 20 R CB -0.424 29.865 30.300 -0.018 0.000 0.845 20 R HN 0.283 nan 8.270 nan 0.000 0.430 21 A N 0.256 123.072 122.820 -0.006 0.000 1.978 21 A HA -0.208 4.113 4.320 0.000 0.000 0.220 21 A C 2.449 180.021 177.584 -0.020 0.000 1.170 21 A CA 1.716 53.746 52.037 -0.011 0.000 0.636 21 A CB -0.858 18.135 19.000 -0.011 0.000 0.810 21 A HN 0.591 nan 8.150 nan 0.000 0.448 22 C N -1.312 117.995 119.300 0.011 0.000 2.453 22 C HA 0.118 4.578 4.460 0.000 0.000 0.277 22 C C 3.317 178.376 174.990 0.115 0.000 1.262 22 C CA 0.587 59.614 59.018 0.015 0.000 1.718 22 C CB -1.329 26.517 27.740 0.178 0.000 2.031 22 C HN 0.727 nan 8.230 nan 0.000 0.480 23 A N 0.801 123.705 122.820 0.139 0.000 1.892 23 A HA -0.190 4.130 4.320 0.000 0.000 0.218 23 A C 1.971 179.615 177.584 0.100 0.000 1.188 23 A CA 1.974 54.100 52.037 0.150 0.000 0.631 23 A CB -0.666 18.379 19.000 0.076 0.000 0.822 23 A HN 0.599 nan 8.150 nan 0.000 0.447 24 I N -1.104 119.487 120.570 0.036 0.000 2.226 24 I HA -0.238 3.932 4.170 0.000 0.000 0.245 24 I C 2.631 178.736 176.117 -0.020 0.000 1.100 24 I CA 1.706 63.011 61.300 0.008 0.000 1.374 24 I CB -0.257 37.740 38.000 -0.005 0.000 1.057 24 I HN 0.313 nan 8.210 nan 0.000 0.413 25 R N 1.184 121.630 120.500 -0.089 0.000 2.091 25 R HA -0.182 4.158 4.340 0.000 0.000 0.238 25 R C 1.998 178.172 176.300 -0.210 0.000 1.136 25 R CA 1.887 57.880 56.100 -0.178 0.000 0.959 25 R CB -0.813 29.313 30.300 -0.291 0.000 0.856 25 R HN 0.180 nan 8.270 nan 0.000 0.437 26 F N 0.306 120.163 119.950 -0.154 0.000 2.134 26 F HA 0.025 4.552 4.527 0.000 0.000 0.299 26 F C 2.421 178.135 175.800 -0.143 0.000 1.097 26 F CA 1.312 59.142 58.000 -0.284 0.000 1.264 26 F CB -0.939 37.830 39.000 -0.385 0.000 1.001 26 F HN 0.195 nan 8.300 nan 0.000 0.479 27 A N -0.245 122.626 122.820 0.086 0.000 1.877 27 A HA -0.253 4.067 4.320 0.000 0.000 0.216 27 A C 2.105 179.713 177.584 0.040 0.000 1.186 27 A CA 1.677 53.740 52.037 0.042 0.000 0.620 27 A CB -0.933 18.082 19.000 0.025 0.000 0.822 27 A HN 0.456 nan 8.150 nan 0.000 0.443 28 Q N -0.549 119.267 119.800 0.026 0.000 2.297 28 Q HA -0.167 4.173 4.340 0.000 0.000 0.208 28 Q C 1.002 177.034 176.000 0.053 0.000 0.981 28 Q CA 1.415 57.234 55.803 0.025 0.000 0.876 28 Q CB -0.089 28.652 28.738 0.005 0.000 0.921 28 Q HN 0.739 nan 8.270 nan 0.000 0.446 29 E N -1.431 118.825 120.200 0.092 0.000 2.501 29 E HA 0.142 4.492 4.350 0.000 0.000 0.201 29 E C 0.529 177.239 176.600 0.183 0.000 1.016 29 E CA 0.306 56.807 56.400 0.169 0.000 0.920 29 E CB 1.111 31.005 29.700 0.323 0.000 1.023 29 E HN 0.436 nan 8.360 nan 0.000 0.474 30 G N 1.248 110.119 108.800 0.118 0.000 2.168 30 G HA2 -0.206 3.754 3.960 0.000 0.000 0.197 30 G HA3 -0.206 3.754 3.960 0.000 0.000 0.197 30 G C 0.273 175.208 174.900 0.058 0.000 0.997 30 G CA -0.115 45.033 45.100 0.080 0.000 0.658 30 G HN 0.387 nan 8.290 nan 0.000 0.513 31 A N -0.120 122.737 122.820 0.062 0.000 2.302 31 A HA 0.723 5.043 4.320 0.000 0.000 0.285 31 A C 0.304 177.808 177.584 -0.135 0.000 1.105 31 A CA -0.115 51.910 52.037 -0.021 0.000 0.816 31 A CB 0.338 19.314 19.000 -0.041 0.000 1.067 31 A HN 0.508 nan 8.150 nan 0.000 0.489 32 N N -0.315 118.212 118.700 -0.289 0.000 2.520 32 N HA 0.448 5.188 4.740 0.000 0.000 0.273 32 N C -1.143 174.079 175.510 -0.481 0.000 1.155 32 N CA -0.261 52.450 53.050 -0.564 0.000 0.967 32 N CB 1.397 39.153 38.487 -1.219 0.000 1.092 32 N HN 0.313 nan 8.380 nan 0.000 0.457 33 V N 2.294 122.003 119.914 -0.343 0.000 2.443 33 V HA 0.271 4.391 4.120 0.000 0.000 0.293 33 V C -0.321 175.743 176.094 -0.050 0.000 1.021 33 V CA -0.850 61.346 62.300 -0.174 0.000 0.848 33 V CB 1.672 33.455 31.823 -0.066 0.000 0.998 33 V HN 0.347 nan 8.190 nan 0.000 0.424 34 V N 6.521 126.426 119.914 -0.015 0.000 2.370 34 V HA 0.454 4.574 4.120 0.000 0.000 0.279 34 V C -0.315 175.810 176.094 0.051 0.000 1.029 34 V CA -0.403 61.948 62.300 0.085 0.000 0.870 34 V CB 1.424 33.322 31.823 0.125 0.000 0.984 34 V HN 0.623 nan 8.190 nan 0.000 0.451 35 L N 5.341 126.613 121.223 0.081 0.000 2.282 35 L HA 0.631 4.971 4.340 0.000 0.000 0.288 35 L C 0.555 177.489 176.870 0.107 0.000 1.033 35 L CA 0.178 55.071 54.840 0.088 0.000 0.807 35 L CB 1.866 43.989 42.059 0.108 0.000 1.209 35 L HN 0.808 nan 8.230 nan 0.000 0.423 36 T N 0.085 114.678 114.554 0.065 0.000 2.918 36 T HA 0.822 5.172 4.350 0.000 0.000 0.286 36 T C -0.736 174.012 174.700 0.082 0.000 1.026 36 T CA -0.543 61.562 62.100 0.008 0.000 1.031 36 T CB 1.551 70.382 68.868 -0.062 0.000 1.046 36 T HN 0.497 nan 8.240 nan 0.000 0.479 37 Y N -0.335 119.950 120.300 -0.025 0.000 2.638 37 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 37 Y C -1.460 174.425 175.900 -0.025 0.000 1.155 37 Y CA -1.404 56.678 58.100 -0.030 0.000 1.046 37 Y CB 1.399 39.845 38.460 -0.024 0.000 1.303 37 Y HN 0.745 nan 8.280 nan 0.000 0.460 38 N N 0.676 119.447 118.700 0.117 0.000 2.599 38 N HA 0.612 5.352 4.740 0.000 0.000 0.283 38 N C -0.707 174.885 175.510 0.138 0.000 1.160 38 N CA 0.640 53.729 53.050 0.065 0.000 0.869 38 N CB 1.803 40.281 38.487 -0.014 0.000 1.448 38 N HN 1.406 nan 8.380 nan 0.000 0.535 42 E N -0.015 120.055 120.200 -0.218 0.000 2.017 42 E HA 0.049 4.399 4.350 0.000 0.000 0.193 42 E C 2.541 179.059 176.600 -0.137 0.000 0.997 42 E CA 2.221 58.535 56.400 -0.143 0.000 0.804 42 E CB -1.718 27.929 29.700 -0.089 0.000 0.757 42 E HN 1.442 nan 8.360 nan 0.000 0.448 43 G N 0.745 109.471 108.800 -0.123 0.000 2.606 43 G HA2 -0.136 3.825 3.960 0.000 0.000 0.221 43 G HA3 -0.136 3.825 3.960 0.000 0.000 0.221 43 G C 2.017 176.852 174.900 -0.108 0.000 1.152 43 G CA 2.673 47.715 45.100 -0.096 0.000 0.765 43 G HN 1.041 nan 8.290 nan 0.000 0.595 44 A N 0.829 123.539 122.820 -0.184 0.000 1.874 44 A HA 0.426 4.746 4.320 0.000 0.000 0.214 44 A C 2.865 180.380 177.584 -0.114 0.000 1.189 44 A CA 2.086 54.031 52.037 -0.153 0.000 0.615 44 A CB -0.884 17.965 19.000 -0.251 0.000 0.830 44 A HN 0.921 nan 8.150 nan 0.000 0.443 45 A N -0.433 122.290 122.820 -0.161 0.000 1.859 45 A HA -0.167 4.153 4.320 0.000 0.000 0.217 45 A C 2.295 179.848 177.584 -0.052 0.000 1.198 45 A CA 2.702 54.685 52.037 -0.090 0.000 0.629 45 A CB -1.679 17.260 19.000 -0.101 0.000 0.830 45 A HN 0.446 nan 8.150 nan 0.000 0.446 46 T N 0.588 115.108 114.554 -0.058 0.000 2.527 46 T HA -0.311 4.039 4.350 0.000 0.000 0.258 46 T C 2.155 176.841 174.700 -0.023 0.000 1.175 46 T CA 2.924 65.002 62.100 -0.037 0.000 1.168 46 T CB -0.999 67.844 68.868 -0.041 0.000 0.860 46 T HN 0.820 nan 8.240 nan 0.000 0.429 47 A N 0.700 123.505 122.820 -0.024 0.000 1.927 47 A HA -0.141 4.179 4.320 0.000 0.000 0.220 47 A C 2.648 180.234 177.584 0.004 0.000 1.185 47 A CA 2.111 54.143 52.037 -0.008 0.000 0.639 47 A CB -1.238 17.758 19.000 -0.006 0.000 0.820 47 A HN 0.399 nan 8.150 nan 0.000 0.451 48 V N -0.423 119.494 119.914 0.005 0.000 2.332 48 V HA -0.268 3.852 4.120 0.000 0.000 0.248 48 V C 3.038 179.143 176.094 0.018 0.000 1.055 48 V CA 2.073 64.386 62.300 0.022 0.000 1.038 48 V CB -1.250 30.588 31.823 0.026 0.000 0.651 48 V HN 0.663 nan 8.190 nan 0.000 0.450 49 A N -0.592 122.232 122.820 0.007 0.000 1.873 49 A HA -0.228 4.092 4.320 0.000 0.000 0.215 49 A C 2.177 179.765 177.584 0.007 0.000 1.186 49 A CA 1.738 53.779 52.037 0.006 0.000 0.616 49 A CB -0.527 18.473 19.000 -0.001 0.000 0.823 49 A HN 0.590 nan 8.150 nan 0.000 0.442 50 E N -0.402 119.800 120.200 0.003 0.000 2.097 50 E HA -0.212 4.138 4.350 0.000 0.000 0.196 50 E C 1.840 178.445 176.600 0.009 0.000 1.000 50 E CA 1.473 57.875 56.400 0.004 0.000 0.804 50 E CB -0.321 29.379 29.700 0.000 0.000 0.740 50 E HN 0.719 nan 8.360 nan 0.000 0.454 51 I N 0.981 121.559 120.570 0.013 0.000 2.439 51 I HA -0.193 3.977 4.170 0.000 0.000 0.251 51 I C 2.160 178.290 176.117 0.021 0.000 1.139 51 I CA 0.823 62.134 61.300 0.017 0.000 1.438 51 I CB -0.166 37.847 38.000 0.021 0.000 1.085 51 I HN 0.079 nan 8.210 nan 0.000 0.427 52 E N 1.127 121.341 120.200 0.023 0.000 2.072 52 E HA -0.186 4.165 4.350 0.000 0.000 0.190 52 E C 1.935 178.547 176.600 0.020 0.000 0.982 52 E CA 0.770 57.186 56.400 0.026 0.000 0.803 52 E CB -0.120 29.597 29.700 0.029 0.000 0.755 52 E HN 0.407 nan 8.360 nan 0.000 0.453 53 K N 0.691 121.101 120.400 0.015 0.000 2.362 53 K HA -0.119 4.201 4.320 0.000 0.000 0.202 53 K C 1.795 178.402 176.600 0.012 0.000 1.045 53 K CA 0.759 57.053 56.287 0.012 0.000 0.936 53 K CB -0.052 32.453 32.500 0.008 0.000 0.747 53 K HN 0.100 nan 8.250 nan 0.000 0.467 54 L N -1.080 120.152 121.223 0.014 0.000 2.592 54 L HA 0.106 4.446 4.340 0.000 0.000 0.227 54 L C 1.144 178.024 176.870 0.016 0.000 1.127 54 L CA 0.301 55.150 54.840 0.014 0.000 0.884 54 L CB 0.460 42.528 42.059 0.014 0.000 1.065 54 L HN 0.441 nan 8.230 nan 0.000 0.457 55 G N -0.038 108.774 108.800 0.018 0.000 2.176 55 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 55 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 55 G C 0.300 175.214 174.900 0.024 0.000 0.986 55 G CA -0.162 44.951 45.100 0.021 0.000 0.643 55 G HN 0.243 nan 8.290 nan 0.000 0.522 56 R N 0.376 120.890 120.500 0.022 0.000 2.607 56 R HA 0.768 5.108 4.340 0.000 0.000 0.261 56 R C 0.260 176.578 176.300 0.030 0.000 1.051 56 R CA 0.212 56.323 56.100 0.018 0.000 1.110 56 R CB 1.193 31.498 30.300 0.008 0.000 1.158 56 R HN 0.160 nan 8.270 nan 0.000 0.543 57 S N -0.046 115.667 115.700 0.022 0.000 2.489 57 S HA 0.828 5.298 4.470 0.000 0.000 0.291 57 S C -1.376 173.263 174.600 0.065 0.000 1.151 57 S CA -0.179 58.073 58.200 0.086 0.000 1.082 57 S CB 0.961 64.258 63.200 0.163 0.000 1.019 57 S HN 0.622 nan 8.310 nan 0.000 0.492 58 A N 3.148 126.069 122.820 0.168 0.000 2.587 58 A HA 0.809 5.129 4.320 0.000 0.000 0.293 58 A C -1.883 175.839 177.584 0.231 0.000 1.087 58 A CA -0.637 51.495 52.037 0.158 0.000 0.692 58 A CB 1.476 20.522 19.000 0.076 0.000 1.291 58 A HN 0.844 nan 8.150 nan 0.000 0.407 59 L N 0.896 122.256 121.223 0.227 0.000 2.438 59 L HA 0.836 5.177 4.340 0.000 0.000 0.270 59 L C -0.228 176.727 176.870 0.142 0.000 0.972 59 L CA -0.069 54.878 54.840 0.178 0.000 0.831 59 L CB 1.709 43.885 42.059 0.195 0.000 1.273 59 L HN 1.279 nan 8.230 nan 0.000 0.405 60 A N 6.245 129.146 122.820 0.135 0.000 2.304 60 A HA 0.868 5.188 4.320 0.000 0.000 0.323 60 A C -0.851 176.859 177.584 0.210 0.000 1.195 60 A CA -0.372 51.784 52.037 0.199 0.000 0.826 60 A CB 0.448 19.571 19.000 0.204 0.000 1.184 60 A HN 0.673 nan 8.150 nan 0.000 0.496 61 I N 1.552 122.210 120.570 0.145 0.000 2.569 61 I HA 0.289 4.459 4.170 0.000 0.000 0.290 61 I C -0.243 175.584 176.117 -0.483 0.000 1.088 61 I CA -0.849 60.412 61.300 -0.066 0.000 1.047 61 I CB 2.355 40.318 38.000 -0.063 0.000 1.237 61 I HN 0.677 nan 8.210 nan 0.000 0.421 62 K N 5.084 125.129 120.400 -0.593 0.000 2.379 62 K HA 0.665 4.985 4.320 0.000 0.000 0.284 62 K C -0.798 175.533 176.600 -0.449 0.000 1.044 62 K CA 0.094 55.850 56.287 -0.886 0.000 0.974 62 K CB 0.795 33.038 32.500 -0.430 0.000 0.962 62 K HN 0.737 nan 8.250 nan 0.000 0.474 63 A N 4.170 126.748 122.820 -0.404 0.000 2.480 63 A HA 0.226 4.546 4.320 0.000 0.000 0.289 63 A C -1.695 175.810 177.584 -0.133 0.000 1.044 63 A CA -0.894 51.023 52.037 -0.199 0.000 0.761 63 A CB 0.985 19.894 19.000 -0.152 0.000 1.289 63 A HN 0.740 nan 8.150 nan 0.000 0.401 64 D N 2.920 123.269 120.400 -0.085 0.000 2.338 64 D HA 0.261 4.901 4.640 0.000 0.000 0.255 64 D C 0.797 177.079 176.300 -0.031 0.000 1.237 64 D CA -0.135 53.837 54.000 -0.048 0.000 0.883 64 D CB 0.525 41.307 40.800 -0.031 0.000 1.087 64 D HN 0.454 nan 8.370 nan 0.000 0.485 65 L N 2.928 124.139 121.223 -0.020 0.000 2.551 65 L HA -0.049 4.291 4.340 0.000 0.000 0.228 65 L C 2.058 178.948 176.870 0.034 0.000 1.153 65 L CA 0.895 55.743 54.840 0.014 0.000 0.851 65 L CB -0.414 41.665 42.059 0.033 0.000 0.959 65 L HN 0.487 nan 8.230 nan 0.000 0.451 66 T N -4.551 110.012 114.554 0.016 0.000 3.129 66 T HA -0.014 4.336 4.350 0.000 0.000 0.251 66 T C 0.844 175.553 174.700 0.015 0.000 1.117 66 T CA -0.177 61.934 62.100 0.018 0.000 1.034 66 T CB -0.230 68.641 68.868 0.005 0.000 0.968 66 T HN 0.118 nan 8.240 nan 0.000 0.526 67 N N 0.949 119.653 118.700 0.006 0.000 2.546 67 N HA 0.464 5.204 4.740 0.000 0.000 0.238 67 N C 1.277 176.788 175.510 0.002 0.000 0.984 67 N CA 0.160 53.210 53.050 0.001 0.000 0.935 67 N CB 1.511 39.992 38.487 -0.011 0.000 1.122 67 N HN 0.217 nan 8.380 nan 0.000 0.510 68 A N 3.741 126.568 122.820 0.012 0.000 1.958 68 A HA -0.207 4.113 4.320 0.000 0.000 0.221 68 A C 2.006 179.586 177.584 -0.007 0.000 1.178 68 A CA 2.288 54.331 52.037 0.010 0.000 0.642 68 A CB -0.461 18.555 19.000 0.026 0.000 0.816 68 A HN 0.718 nan 8.150 nan 0.000 0.453 69 A N -0.539 122.277 122.820 -0.008 0.000 1.874 69 A HA -0.066 4.254 4.320 0.000 0.000 0.214 69 A C 1.894 179.465 177.584 -0.022 0.000 1.189 69 A CA 1.311 53.339 52.037 -0.014 0.000 0.615 69 A CB -0.424 18.569 19.000 -0.012 0.000 0.830 69 A HN 0.615 nan 8.150 nan 0.000 0.443 70 E N -0.116 120.069 120.200 -0.025 0.000 2.204 70 E HA -0.078 4.272 4.350 0.000 0.000 0.194 70 E C 1.876 178.452 176.600 -0.040 0.000 0.989 70 E CA 1.020 57.397 56.400 -0.038 0.000 0.824 70 E CB -0.178 29.494 29.700 -0.047 0.000 0.756 70 E HN 0.415 nan 8.360 nan 0.000 0.477 71 V N 1.437 121.333 119.914 -0.029 0.000 2.323 71 V HA -0.228 3.892 4.120 0.000 0.000 0.244 71 V C 2.049 178.125 176.094 -0.030 0.000 1.041 71 V CA 1.756 64.040 62.300 -0.027 0.000 1.025 71 V CB -0.432 31.379 31.823 -0.020 0.000 0.656 71 V HN 0.186 nan 8.190 nan 0.000 0.451 72 E N 0.338 120.520 120.200 -0.030 0.000 2.070 72 E HA -0.259 4.091 4.350 0.000 0.000 0.197 72 E C 2.303 178.886 176.600 -0.028 0.000 1.004 72 E CA 1.577 57.959 56.400 -0.030 0.000 0.805 72 E CB -0.371 29.313 29.700 -0.026 0.000 0.744 72 E HN 0.599 nan 8.360 nan 0.000 0.451 73 A N 1.234 124.036 122.820 -0.030 0.000 1.877 73 A HA -0.132 4.188 4.320 0.000 0.000 0.216 73 A C 2.378 179.942 177.584 -0.033 0.000 1.186 73 A CA 1.785 53.803 52.037 -0.031 0.000 0.620 73 A CB -0.816 18.163 19.000 -0.035 0.000 0.822 73 A HN 0.316 nan 8.150 nan 0.000 0.443 74 A N 0.194 122.992 122.820 -0.038 0.000 1.865 74 A HA -0.110 4.210 4.320 0.000 0.000 0.217 74 A C 2.019 179.592 177.584 -0.017 0.000 1.191 74 A CA 1.788 53.804 52.037 -0.034 0.000 0.623 74 A CB -0.631 18.342 19.000 -0.045 0.000 0.826 74 A HN 0.402 nan 8.150 nan 0.000 0.444 75 I N 0.238 120.798 120.570 -0.016 0.000 2.151 75 I HA -0.215 3.955 4.170 0.000 0.000 0.243 75 I C 2.693 178.806 176.117 -0.007 0.000 1.080 75 I CA 1.925 63.220 61.300 -0.009 0.000 1.339 75 I CB -1.674 36.316 38.000 -0.018 0.000 1.039 75 I HN 0.247 nan 8.210 nan 0.000 0.409 76 S N 0.649 116.339 115.700 -0.016 0.000 2.370 76 S HA -0.172 4.298 4.470 0.000 0.000 0.226 76 S C 2.219 176.806 174.600 -0.022 0.000 1.033 76 S CA 1.465 59.654 58.200 -0.018 0.000 1.011 76 S CB -0.336 62.850 63.200 -0.022 0.000 0.852 76 S HN 0.575 nan 8.310 nan 0.000 0.457 77 A N 1.422 124.227 122.820 -0.026 0.000 1.908 77 A HA 0.001 4.321 4.320 0.000 0.000 0.218 77 A C 2.346 179.907 177.584 -0.039 0.000 1.181 77 A CA 1.916 53.930 52.037 -0.039 0.000 0.627 77 A CB -1.132 17.848 19.000 -0.034 0.000 0.818 77 A HN 0.544 nan 8.150 nan 0.000 0.445 78 A N -0.252 122.573 122.820 0.008 0.000 1.877 78 A HA 0.157 4.477 4.320 0.000 0.000 0.216 78 A C 2.519 180.148 177.584 0.076 0.000 1.186 78 A CA 2.193 54.276 52.037 0.077 0.000 0.620 78 A CB -1.043 18.012 19.000 0.093 0.000 0.822 78 A HN 1.103 nan 8.150 nan 0.000 0.443 79 A N -0.324 122.518 122.820 0.036 0.000 1.930 79 A HA -0.131 4.190 4.320 0.000 0.000 0.217 79 A C 1.738 179.323 177.584 0.000 0.000 1.175 79 A CA 1.818 53.874 52.037 0.032 0.000 0.627 79 A CB -0.471 18.537 19.000 0.013 0.000 0.815 79 A HN 0.449 nan 8.150 nan 0.000 0.443 80 D N -0.643 119.736 120.400 -0.035 0.000 2.149 80 D HA -0.089 4.551 4.640 0.000 0.000 0.201 80 D C 1.914 178.143 176.300 -0.118 0.000 0.972 80 D CA 1.483 55.446 54.000 -0.061 0.000 0.835 80 D CB -0.104 40.660 40.800 -0.061 0.000 0.966 80 D HN 0.618 nan 8.370 nan 0.000 0.476 81 K N -0.555 119.720 120.400 -0.209 0.000 2.044 81 K HA -0.042 4.278 4.320 0.000 0.000 0.204 81 K C 1.184 177.492 176.600 -0.488 0.000 1.049 81 K CA 0.970 56.986 56.287 -0.452 0.000 0.945 81 K CB 0.016 32.070 32.500 -0.743 0.000 0.724 81 K HN -0.002 nan 8.250 nan 0.000 0.440 82 F N -0.176 119.773 119.950 -0.002 0.000 2.706 82 F HA 0.365 4.892 4.527 0.000 0.000 0.308 82 F C 1.207 177.008 175.800 0.001 0.000 1.095 82 F CA 0.280 58.280 58.000 0.000 0.000 1.244 82 F CB 0.895 39.895 39.000 -0.000 0.000 1.063 82 F HN 0.352 nan 8.300 nan 0.000 0.582 83 G N 0.456 109.336 108.800 0.134 0.000 2.496 83 G HA2 -0.229 3.731 3.960 0.000 0.000 0.243 83 G HA3 -0.229 3.731 3.960 0.000 0.000 0.243 83 G C -0.248 174.704 174.900 0.086 0.000 1.176 83 G CA -0.661 44.491 45.100 0.086 0.000 0.940 83 G HN 0.145 nan 8.290 nan 0.000 0.573 84 E N 0.420 120.661 120.200 0.067 0.000 2.415 84 E HA 0.292 4.642 4.350 0.000 0.000 0.263 84 E C 0.279 176.916 176.600 0.061 0.000 0.995 84 E CA 0.156 56.587 56.400 0.051 0.000 0.915 84 E CB 0.660 30.385 29.700 0.042 0.000 0.951 84 E HN 0.379 nan 8.360 nan 0.000 0.449 85 I N 2.676 123.271 120.570 0.041 0.000 2.371 85 I HA 0.007 4.177 4.170 0.000 0.000 0.290 85 I C 1.152 177.290 176.117 0.036 0.000 1.028 85 I CA 0.085 61.405 61.300 0.033 0.000 1.345 85 I CB 0.668 38.672 38.000 0.007 0.000 1.407 85 I HN 0.673 nan 8.210 nan 0.000 0.501 86 H N 4.803 123.851 119.070 -0.036 0.000 2.516 86 H HA 0.316 4.872 4.556 0.000 0.000 0.284 86 H C 0.584 175.890 175.328 -0.035 0.000 0.999 86 H CA 0.373 56.407 56.048 -0.023 0.000 1.303 86 H CB 0.698 30.466 29.762 0.010 0.000 1.452 86 H HN 0.614 nan 8.280 nan 0.000 0.530 87 G N 0.603 109.402 108.800 -0.002 0.000 2.662 87 G HA2 0.464 4.424 3.960 0.000 0.000 0.302 87 G HA3 0.464 4.424 3.960 0.000 0.000 0.302 87 G C -2.127 172.706 174.900 -0.111 0.000 1.389 87 G CA -0.697 44.354 45.100 -0.080 0.000 0.998 87 G HN 0.246 nan 8.290 nan 0.000 0.502 88 L N 2.584 123.766 121.223 -0.069 0.000 2.325 88 L HA 0.767 5.107 4.340 0.000 0.000 0.281 88 L C -0.928 175.967 176.870 0.042 0.000 1.004 88 L CA -0.790 54.039 54.840 -0.018 0.000 0.823 88 L CB 2.077 44.143 42.059 0.011 0.000 1.236 88 L HN 0.287 nan 8.230 nan 0.000 0.415 89 V N 4.773 124.731 119.914 0.074 0.000 2.378 89 V HA 0.295 4.415 4.120 0.000 0.000 0.288 89 V C -0.860 175.369 176.094 0.224 0.000 1.016 89 V CA -0.561 61.857 62.300 0.197 0.000 0.840 89 V CB 1.127 33.097 31.823 0.245 0.000 0.994 89 V HN 0.794 nan 8.190 nan 0.000 0.431 90 H N 4.000 123.187 119.070 0.194 0.000 2.746 90 H HA 0.426 4.982 4.556 0.000 0.000 0.269 90 H C 0.465 175.886 175.328 0.156 0.000 1.248 90 H CA -0.226 55.904 56.048 0.136 0.000 1.258 90 H CB 1.273 31.099 29.762 0.106 0.000 1.441 90 H HN 0.387 nan 8.280 nan 0.000 0.508 91 V N 3.192 122.989 119.914 -0.195 0.000 3.052 91 V HA 0.150 4.270 4.120 0.000 0.000 0.254 91 V C 1.459 177.336 176.094 -0.362 0.000 1.100 91 V CA 0.740 62.795 62.300 -0.408 0.000 1.112 91 V CB -0.631 30.936 31.823 -0.428 0.000 0.738 91 V HN 0.848 nan 8.190 nan 0.000 0.469 92 A N 0.391 122.934 122.820 -0.462 0.000 2.498 92 A HA 0.563 4.883 4.320 0.000 0.000 0.239 92 A C 0.694 178.211 177.584 -0.112 0.000 1.068 92 A CA 1.011 52.868 52.037 -0.299 0.000 0.766 92 A CB -0.310 18.488 19.000 -0.337 0.000 1.003 92 A HN 0.809 nan 8.150 nan 0.000 0.497 93 G N -0.662 108.114 108.800 -0.040 0.000 2.320 93 G HA2 0.709 4.669 3.960 0.000 0.000 0.297 93 G HA3 0.709 4.669 3.960 0.000 0.000 0.297 93 G C -0.439 174.498 174.900 0.063 0.000 1.344 93 G CA 0.204 45.338 45.100 0.056 0.000 0.851 93 G HN 2.463 nan 8.290 nan 0.000 0.567 94 G N -1.742 107.146 108.800 0.146 0.000 2.376 94 G HA2 0.535 4.495 3.960 0.000 0.000 0.302 94 G HA3 0.535 4.495 3.960 0.000 0.000 0.302 94 G C 0.345 175.185 174.900 -0.100 0.000 1.586 94 G CA 0.342 45.435 45.100 -0.012 0.000 0.907 94 G HN 1.789 nan 8.290 nan 0.000 0.655 95 L N 1.629 122.581 121.223 -0.451 0.000 2.079 95 L HA -0.012 4.328 4.340 0.000 0.000 0.210 95 L C 2.548 179.380 176.870 -0.062 0.000 1.081 95 L CA 2.630 57.217 54.840 -0.422 0.000 0.752 95 L CB -0.499 41.308 42.059 -0.419 0.000 0.896 95 L HN 0.943 nan 8.230 nan 0.000 0.433 96 I N -2.849 117.703 120.570 -0.030 0.000 4.381 96 I HA -0.398 3.772 4.170 0.000 0.000 0.070 96 I C 0.773 176.973 176.117 0.138 0.000 0.586 96 I CA 1.566 62.914 61.300 0.080 0.000 1.055 96 I CB -2.348 35.738 38.000 0.143 0.000 0.943 96 I HN 0.552 nan 8.210 nan 0.000 0.171 97 A N 0.638 123.574 122.820 0.194 0.000 2.549 97 A HA 0.686 5.006 4.320 0.000 0.000 0.291 97 A C -0.431 177.221 177.584 0.113 0.000 1.034 97 A CA -0.746 51.354 52.037 0.105 0.000 0.655 97 A CB 1.091 20.117 19.000 0.042 0.000 1.299 97 A HN 0.199 nan 8.150 nan 0.000 0.427 98 R N 0.894 121.408 120.500 0.023 0.000 2.229 98 R HA 0.586 4.926 4.340 0.000 0.000 0.328 98 R C -1.048 175.233 176.300 -0.032 0.000 1.009 98 R CA -0.241 55.875 56.100 0.026 0.000 0.864 98 R CB 1.207 31.514 30.300 0.011 0.000 1.085 98 R HN 0.595 nan 8.270 nan 0.000 0.453 99 K N 1.349 121.747 120.400 -0.003 0.000 2.535 99 K HA 0.177 4.497 4.320 0.000 0.000 0.251 99 K C -0.157 176.466 176.600 0.039 0.000 0.942 99 K CA -0.629 55.626 56.287 -0.054 0.000 0.798 99 K CB 2.449 34.812 32.500 -0.230 0.000 1.267 99 K HN 0.623 nan 8.250 nan 0.000 0.434 100 T N -1.036 113.532 114.554 0.023 0.000 2.701 100 T HA 0.136 4.486 4.350 0.000 0.000 0.303 100 T C 1.360 176.099 174.700 0.066 0.000 1.030 100 T CA -0.463 61.666 62.100 0.048 0.000 1.010 100 T CB 0.594 69.478 68.868 0.026 0.000 1.007 100 T HN 0.647 nan 8.240 nan 0.000 0.532 101 I N 0.657 121.269 120.570 0.070 0.000 2.315 101 I HA -0.034 4.136 4.170 0.000 0.000 0.248 101 I C 2.649 178.788 176.117 0.037 0.000 1.117 101 I CA 1.383 62.725 61.300 0.070 0.000 1.404 101 I CB -0.780 37.243 38.000 0.038 0.000 1.071 101 I HN 0.885 nan 8.210 nan 0.000 0.419 102 A N 0.030 122.861 122.820 0.019 0.000 2.125 102 A HA -0.209 4.111 4.320 0.000 0.000 0.219 102 A C 2.021 179.606 177.584 0.001 0.000 1.156 102 A CA 1.660 53.700 52.037 0.005 0.000 0.671 102 A CB -0.480 18.520 19.000 0.000 0.000 0.794 102 A HN 0.609 nan 8.150 nan 0.000 0.459 103 E N -1.130 119.068 120.200 -0.002 0.000 2.364 103 E HA 0.166 4.516 4.350 0.000 0.000 0.196 103 E C 0.196 176.771 176.600 -0.042 0.000 0.990 103 E CA -0.227 56.152 56.400 -0.034 0.000 0.886 103 E CB 0.048 29.709 29.700 -0.065 0.000 0.866 103 E HN 0.579 nan 8.360 nan 0.000 0.493 104 M N 2.718 122.332 119.600 0.024 0.000 2.217 104 M HA 0.044 4.524 4.480 0.000 0.000 0.354 104 M C -0.236 176.142 176.300 0.131 0.000 1.225 104 M CA -0.127 55.250 55.300 0.128 0.000 1.137 104 M CB 0.461 33.262 32.600 0.335 0.000 1.576 104 M HN -0.011 nan 8.290 nan 0.000 0.461 105 D N 1.311 121.815 120.400 0.174 0.000 2.442 105 D HA 0.144 4.784 4.640 0.000 0.000 0.254 105 D C 0.385 176.807 176.300 0.205 0.000 1.069 105 D CA -0.636 53.450 54.000 0.145 0.000 1.017 105 D CB 0.714 41.581 40.800 0.112 0.000 1.172 105 D HN 0.675 nan 8.370 nan 0.000 0.561 106 E N -0.245 120.042 120.200 0.144 0.000 2.110 106 E HA -0.209 4.141 4.350 0.000 0.000 0.193 106 E C 1.907 178.663 176.600 0.261 0.000 0.988 106 E CA 1.269 57.756 56.400 0.145 0.000 0.804 106 E CB -0.183 29.590 29.700 0.123 0.000 0.745 106 E HN 0.545 nan 8.360 nan 0.000 0.458 107 A N 0.675 123.654 122.820 0.265 0.000 1.908 107 A HA -0.206 4.114 4.320 0.000 0.000 0.218 107 A C 1.989 179.732 177.584 0.266 0.000 1.181 107 A CA 1.447 53.645 52.037 0.268 0.000 0.627 107 A CB -0.905 18.209 19.000 0.189 0.000 0.818 107 A HN 0.509 nan 8.150 nan 0.000 0.445 108 F N -0.418 119.613 119.950 0.136 0.000 2.102 108 F HA -0.195 4.332 4.527 0.000 0.000 0.298 108 F C 2.203 178.072 175.800 0.116 0.000 1.105 108 F CA 1.760 59.826 58.000 0.110 0.000 1.239 108 F CB -0.513 38.546 39.000 0.098 0.000 0.991 108 F HN 0.550 nan 8.300 nan 0.000 0.474 109 W N 1.202 122.450 121.300 -0.086 0.000 2.302 109 W HA -0.322 4.338 4.660 -0.000 0.000 0.320 109 W C 2.408 178.760 176.519 -0.279 0.000 1.241 109 W CA 2.541 59.743 57.345 -0.237 0.000 1.264 109 W CB -1.015 28.317 29.460 -0.214 0.000 1.154 109 W HN 0.183 nan 8.180 nan 0.000 0.483 110 H N -0.095 118.992 119.070 0.029 0.000 2.457 110 H HA -0.154 4.402 4.556 0.000 0.000 0.294 110 H C 2.210 177.436 175.328 -0.171 0.000 1.064 110 H CA 1.876 57.886 56.048 -0.064 0.000 1.330 110 H CB -0.536 29.259 29.762 0.055 0.000 1.395 110 H HN 0.435 nan 8.280 nan 0.000 0.541 111 Q N 0.759 120.512 119.800 -0.079 0.000 2.046 111 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 111 Q C 2.324 178.171 176.000 -0.255 0.000 0.975 111 Q CA 1.415 57.140 55.803 -0.131 0.000 0.836 111 Q CB 0.229 28.906 28.738 -0.102 0.000 0.896 111 Q HN 0.176 nan 8.270 nan 0.000 0.428 112 V N 1.322 120.943 119.914 -0.488 0.000 2.261 112 V HA -0.284 3.836 4.120 0.000 0.000 0.246 112 V C 2.472 178.346 176.094 -0.367 0.000 1.047 112 V CA 1.307 63.334 62.300 -0.453 0.000 1.015 112 V CB -0.642 30.804 31.823 -0.628 0.000 0.642 112 V HN 0.448 nan 8.190 nan 0.000 0.446 113 L N 0.021 120.941 121.223 -0.504 0.000 2.079 113 L HA -0.200 4.140 4.340 0.000 0.000 0.210 113 L C 2.317 179.072 176.870 -0.192 0.000 1.081 113 L CA 2.071 56.681 54.840 -0.383 0.000 0.752 113 L CB -1.359 40.432 42.059 -0.445 0.000 0.896 113 L HN 0.440 nan 8.230 nan 0.000 0.433 114 D N -0.892 119.426 120.400 -0.136 0.000 2.103 114 D HA -0.130 4.510 4.640 0.000 0.000 0.199 114 D C 2.233 178.505 176.300 -0.047 0.000 0.978 114 D CA 1.005 54.967 54.000 -0.064 0.000 0.829 114 D CB -0.147 40.634 40.800 -0.032 0.000 0.981 114 D HN 0.158 nan 8.370 nan 0.000 0.464 115 V N 1.273 121.152 119.914 -0.058 0.000 2.358 115 V HA -0.165 3.955 4.120 0.000 0.000 0.246 115 V C 1.645 177.745 176.094 0.010 0.000 1.047 115 V CA 1.669 63.956 62.300 -0.021 0.000 1.035 115 V CB -0.225 31.580 31.823 -0.030 0.000 0.658 115 V HN 0.141 nan 8.190 nan 0.000 0.452 116 N N -0.498 118.189 118.700 -0.022 0.000 2.251 116 N HA -0.033 4.707 4.740 0.000 0.000 0.181 116 N C 1.538 177.029 175.510 -0.032 0.000 1.019 116 N CA 1.721 54.770 53.050 -0.001 0.000 0.862 116 N CB 0.192 38.650 38.487 -0.048 0.000 0.992 116 N HN 0.460 nan 8.380 nan 0.000 0.429 117 L N 0.758 121.920 121.223 -0.101 0.000 2.453 117 L HA 0.170 4.510 4.340 0.000 0.000 0.190 117 L C 2.069 178.836 176.870 -0.171 0.000 1.093 117 L CA 1.366 56.104 54.840 -0.170 0.000 0.834 117 L CB -0.968 40.983 42.059 -0.179 0.000 1.090 117 L HN -0.079 nan 8.230 nan 0.000 0.489 118 T N -0.003 114.492 114.554 -0.099 0.000 2.699 118 T HA -0.215 4.135 4.350 0.000 0.000 0.268 118 T C 2.027 176.743 174.700 0.027 0.000 1.036 118 T CA 1.888 63.973 62.100 -0.024 0.000 1.147 118 T CB -0.692 68.170 68.868 -0.010 0.000 0.862 118 T HN 0.633 nan 8.240 nan 0.000 0.446 119 S N 1.961 117.672 115.700 0.017 0.000 2.387 119 S HA -0.141 4.329 4.470 0.000 0.000 0.230 119 S C 2.016 176.560 174.600 -0.093 0.000 1.035 119 S CA 1.298 59.542 58.200 0.074 0.000 1.014 119 S CB -0.709 62.607 63.200 0.192 0.000 0.836 119 S HN 0.350 nan 8.310 nan 0.000 0.466 120 L N 0.677 121.663 121.223 -0.394 0.000 2.131 120 L HA 0.232 4.572 4.340 0.000 0.000 0.206 120 L C 2.056 178.647 176.870 -0.466 0.000 1.087 120 L CA 1.477 55.787 54.840 -0.883 0.000 0.767 120 L CB -1.298 40.292 42.059 -0.782 0.000 0.917 120 L HN 0.351 nan 8.230 nan 0.000 0.441 121 F N 0.072 119.729 119.950 -0.488 0.000 2.095 121 F HA -0.240 4.287 4.527 0.000 0.000 0.298 121 F C 1.987 177.730 175.800 -0.094 0.000 1.104 121 F CA 2.068 59.910 58.000 -0.262 0.000 1.232 121 F CB -0.457 38.421 39.000 -0.204 0.000 0.987 121 F HN 0.083 nan 8.300 nan 0.000 0.475 122 L N 0.175 121.260 121.223 -0.231 0.000 2.012 122 L HA -0.234 4.106 4.340 0.000 0.000 0.210 122 L C 2.745 179.487 176.870 -0.213 0.000 1.073 122 L CA 2.073 56.760 54.840 -0.255 0.000 0.748 122 L CB -1.485 40.553 42.059 -0.034 0.000 0.891 122 L HN 0.415 nan 8.230 nan 0.000 0.431 123 T N -2.507 111.966 114.554 -0.136 0.000 2.737 123 T HA -0.085 4.265 4.350 0.000 0.000 0.265 123 T C 1.974 176.623 174.700 -0.086 0.000 1.038 123 T CA 0.907 62.974 62.100 -0.056 0.000 1.144 123 T CB -0.376 68.547 68.868 0.090 0.000 0.866 123 T HN 0.288 nan 8.240 nan 0.000 0.434 124 A N 2.081 124.833 122.820 -0.112 0.000 1.877 124 A HA -0.039 4.281 4.320 0.000 0.000 0.216 124 A C 2.424 179.943 177.584 -0.109 0.000 1.186 124 A CA 2.010 54.018 52.037 -0.049 0.000 0.620 124 A CB -0.828 18.229 19.000 0.095 0.000 0.822 124 A HN 0.618 nan 8.150 nan 0.000 0.443 125 K N -0.976 119.279 120.400 -0.242 0.000 2.063 125 K HA -0.147 4.173 4.320 0.000 0.000 0.208 125 K C 1.992 178.484 176.600 -0.181 0.000 1.048 125 K CA 1.959 58.074 56.287 -0.287 0.000 0.928 125 K CB -0.294 31.857 32.500 -0.582 0.000 0.713 125 K HN 0.474 nan 8.250 nan 0.000 0.442 126 T N 0.439 114.893 114.554 -0.167 0.000 2.812 126 T HA -0.028 4.322 4.350 0.000 0.000 0.264 126 T C 1.874 176.532 174.700 -0.069 0.000 1.042 126 T CA 1.108 63.146 62.100 -0.103 0.000 1.140 126 T CB -0.220 68.596 68.868 -0.087 0.000 0.870 126 T HN 0.381 nan 8.240 nan 0.000 0.445 127 A N 1.281 124.064 122.820 -0.061 0.000 1.933 127 A HA 0.040 4.360 4.320 0.000 0.000 0.218 127 A C 2.288 179.845 177.584 -0.046 0.000 1.175 127 A CA 1.064 53.076 52.037 -0.042 0.000 0.628 127 A CB -0.914 18.068 19.000 -0.030 0.000 0.814 127 A HN 0.443 nan 8.150 nan 0.000 0.444 128 L N -0.383 120.806 121.223 -0.056 0.000 1.990 128 L HA -0.172 4.168 4.340 0.000 0.000 0.213 128 L C -0.456 176.386 176.870 -0.047 0.000 1.072 128 L CA 1.883 56.690 54.840 -0.055 0.000 0.755 128 L CB -1.358 40.665 42.059 -0.060 0.000 0.889 128 L HN 0.276 nan 8.230 nan 0.000 0.432 129 P HA -0.139 nan 4.420 nan 0.000 0.225 129 P C 0.776 178.060 177.300 -0.027 0.000 1.148 129 P CA 1.109 64.189 63.100 -0.034 0.000 0.779 129 P CB 0.023 31.704 31.700 -0.032 0.000 0.780 130 K N -1.579 118.805 120.400 -0.027 0.000 2.374 130 K HA 0.220 4.540 4.320 0.000 0.000 0.196 130 K C 0.897 177.487 176.600 -0.015 0.000 1.023 130 K CA 0.172 56.449 56.287 -0.016 0.000 1.103 130 K CB -0.019 32.475 32.500 -0.011 0.000 0.848 130 K HN 0.334 nan 8.250 nan 0.000 0.528 131 M N 0.654 120.236 119.600 -0.030 0.000 2.291 131 M HA 0.292 4.772 4.480 0.000 0.000 0.324 131 M C 0.116 176.396 176.300 -0.035 0.000 1.148 131 M CA -0.563 54.714 55.300 -0.038 0.000 1.104 131 M CB 1.310 33.869 32.600 -0.067 0.000 1.483 131 M HN -0.072 nan 8.290 nan 0.000 0.467 132 A N 2.307 125.110 122.820 -0.029 0.000 2.388 132 A HA 0.206 4.526 4.320 0.000 0.000 0.257 132 A C 0.038 177.596 177.584 -0.043 0.000 1.095 132 A CA -0.486 51.544 52.037 -0.012 0.000 0.791 132 A CB 0.254 19.278 19.000 0.039 0.000 1.029 132 A HN 0.815 nan 8.150 nan 0.000 0.489 133 K N 1.339 121.721 120.400 -0.031 0.000 2.504 133 K HA 0.120 4.440 4.320 0.000 0.000 0.278 133 K C 1.090 177.665 176.600 -0.043 0.000 1.025 133 K CA 1.423 57.685 56.287 -0.041 0.000 1.093 133 K CB -0.314 32.170 32.500 -0.026 0.000 0.873 133 K HN 1.778 nan 8.250 nan 0.000 0.483 134 G N 2.575 111.329 108.800 -0.077 0.000 2.175 134 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 134 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 134 G C 0.473 175.262 174.900 -0.185 0.000 0.982 134 G CA 0.080 45.129 45.100 -0.086 0.000 0.641 134 G HN 0.992 nan 8.290 nan 0.000 0.527 135 G N -0.358 108.277 108.800 -0.276 0.000 2.683 135 G HA2 0.726 4.686 3.960 0.000 0.000 0.260 135 G HA3 0.726 4.686 3.960 0.000 0.000 0.260 135 G C 0.134 174.785 174.900 -0.415 0.000 1.238 135 G CA 0.716 45.490 45.100 -0.545 0.000 0.934 135 G HN 1.806 nan 8.290 nan 0.000 0.534 136 A N -0.927 121.659 122.820 -0.390 0.000 2.589 136 A HA 0.639 4.959 4.320 0.000 0.000 0.296 136 A C -0.925 176.591 177.584 -0.114 0.000 1.062 136 A CA -0.592 51.324 52.037 -0.202 0.000 0.686 136 A CB 1.096 20.011 19.000 -0.141 0.000 1.282 136 A HN 0.627 nan 8.150 nan 0.000 0.404 137 I N 1.342 121.872 120.570 -0.066 0.000 2.530 137 I HA 0.607 4.777 4.170 0.000 0.000 0.297 137 I C -0.876 175.248 176.117 0.012 0.000 1.011 137 I CA -1.121 60.172 61.300 -0.011 0.000 1.107 137 I CB 2.106 40.104 38.000 -0.003 0.000 1.285 137 I HN 0.337 nan 8.210 nan 0.000 0.436 138 V N 3.748 123.700 119.914 0.064 0.000 2.577 138 V HA 0.435 4.555 4.120 0.000 0.000 0.303 138 V C 0.128 176.293 176.094 0.119 0.000 1.042 138 V CA -0.534 61.792 62.300 0.044 0.000 0.872 138 V CB 1.923 33.782 31.823 0.061 0.000 0.998 138 V HN 0.914 nan 8.190 nan 0.000 0.423 139 T N 0.778 115.369 114.554 0.061 0.000 2.937 139 T HA 0.801 5.151 4.350 0.000 0.000 0.283 139 T C -0.887 173.836 174.700 0.038 0.000 1.012 139 T CA -0.547 61.662 62.100 0.181 0.000 0.997 139 T CB 1.642 70.605 68.868 0.158 0.000 1.136 139 T HN 0.151 nan 8.240 nan 0.000 0.551 140 F N 0.717 120.734 119.950 0.111 0.000 2.460 140 F HA 0.673 5.200 4.527 -0.000 0.000 0.341 140 F C 0.761 176.597 175.800 0.061 0.000 1.130 140 F CA -0.641 57.412 58.000 0.088 0.000 0.962 140 F CB 2.016 41.069 39.000 0.090 0.000 1.171 140 F HN 0.760 nan 8.300 nan 0.000 0.436 141 S N 1.715 117.489 115.700 0.124 0.000 2.667 141 S HA 0.843 5.313 4.470 0.000 0.000 0.292 141 S C -0.614 174.043 174.600 0.094 0.000 1.108 141 S CA -0.297 57.949 58.200 0.077 0.000 0.992 141 S CB 1.521 64.745 63.200 0.040 0.000 1.269 141 S HN 0.645 nan 8.310 nan 0.000 0.528 142 S N -0.548 115.182 115.700 0.049 0.000 2.567 142 S HA 0.277 4.747 4.470 0.000 0.000 0.270 142 S C -0.055 174.577 174.600 0.053 0.000 1.152 142 S CA -0.329 57.915 58.200 0.073 0.000 0.835 142 S CB 1.319 64.561 63.200 0.071 0.000 1.115 142 S HN 0.670 nan 8.310 nan 0.000 0.459 143 Q N 2.613 122.457 119.800 0.074 0.000 2.170 143 Q HA 0.106 4.446 4.340 0.000 0.000 0.203 143 Q C 1.955 177.987 176.000 0.054 0.000 0.976 143 Q CA 2.788 58.627 55.803 0.060 0.000 0.858 143 Q CB -0.683 28.093 28.738 0.063 0.000 0.907 143 Q HN 0.877 nan 8.270 nan 0.000 0.433 144 A N -0.068 122.794 122.820 0.070 0.000 1.940 144 A HA -0.090 4.230 4.320 0.000 0.000 0.219 144 A C 2.297 179.889 177.584 0.012 0.000 1.176 144 A CA 1.616 53.692 52.037 0.064 0.000 0.631 144 A CB -1.439 17.637 19.000 0.127 0.000 0.814 144 A HN 0.572 nan 8.150 nan 0.000 0.446 145 G N -0.829 107.956 108.800 -0.025 0.000 2.432 145 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 145 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 145 G C 1.786 176.689 174.900 0.005 0.000 1.135 145 G CA 0.900 45.981 45.100 -0.031 0.000 0.767 145 G HN 0.584 nan 8.290 nan 0.000 0.550 146 R N 0.317 120.828 120.500 0.018 0.000 2.080 146 R HA 0.024 4.364 4.340 0.000 0.000 0.222 146 R C 1.834 178.151 176.300 0.028 0.000 1.107 146 R CA 1.427 57.541 56.100 0.025 0.000 0.980 146 R CB -0.026 30.291 30.300 0.029 0.000 0.879 146 R HN 0.521 nan 8.270 nan 0.000 0.439 147 D N -1.927 118.493 120.400 0.033 0.000 2.398 147 D HA 0.106 4.746 4.640 0.000 0.000 0.210 147 D C 1.060 177.384 176.300 0.041 0.000 1.094 147 D CA 0.693 54.715 54.000 0.036 0.000 0.839 147 D CB 0.788 41.611 40.800 0.037 0.000 0.963 147 D HN 0.245 nan 8.370 nan 0.000 0.506 148 G N -0.696 108.130 108.800 0.043 0.000 2.194 148 G HA2 0.100 4.060 3.960 0.000 0.000 0.236 148 G HA3 0.100 4.060 3.960 0.000 0.000 0.236 148 G C 0.910 175.852 174.900 0.070 0.000 0.987 148 G CA 0.258 45.390 45.100 0.053 0.000 0.635 148 G HN 1.367 nan 8.290 nan 0.000 0.520 149 G N -1.211 107.634 108.800 0.074 0.000 2.795 149 G HA2 0.473 4.433 3.960 0.000 0.000 0.664 149 G HA3 0.473 4.433 3.960 0.000 0.000 0.664 149 G C 0.699 175.652 174.900 0.088 0.000 1.381 149 G CA 0.614 45.775 45.100 0.101 0.000 0.853 149 G HN 2.038 nan 8.290 nan 0.000 0.545 150 G N -0.559 108.296 108.800 0.092 0.000 2.531 150 G HA2 0.761 4.721 3.960 0.000 0.000 0.313 150 G HA3 0.761 4.721 3.960 0.000 0.000 0.313 150 G C -2.331 172.610 174.900 0.068 0.000 1.238 150 G CA -0.764 44.377 45.100 0.069 0.000 0.994 150 G HN 0.687 nan 8.290 nan 0.000 0.493 151 P HA 0.118 nan 4.420 nan 0.000 0.257 151 P C 0.945 178.277 177.300 0.054 0.000 1.162 151 P CA 1.906 65.034 63.100 0.047 0.000 0.762 151 P CB 0.511 32.230 31.700 0.032 0.000 0.753 152 G N 3.099 111.938 108.800 0.066 0.000 2.184 152 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 152 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 152 G C 0.710 175.681 174.900 0.117 0.000 0.975 152 G CA 0.171 45.316 45.100 0.076 0.000 0.642 152 G HN 0.793 nan 8.290 nan 0.000 0.536 153 A N -0.379 122.517 122.820 0.127 0.000 2.507 153 A HA 0.678 4.998 4.320 0.000 0.000 0.270 153 A C 1.820 179.526 177.584 0.202 0.000 1.318 153 A CA 0.953 53.093 52.037 0.172 0.000 0.924 153 A CB -0.030 19.071 19.000 0.167 0.000 1.061 153 A HN 1.096 nan 8.150 nan 0.000 0.516 154 L N 0.004 121.342 121.223 0.192 0.000 2.012 154 L HA -0.149 4.191 4.340 0.000 0.000 0.210 154 L C 2.485 179.471 176.870 0.193 0.000 1.073 154 L CA 2.672 57.632 54.840 0.199 0.000 0.748 154 L CB -0.657 41.536 42.059 0.224 0.000 0.891 154 L HN 0.386 nan 8.230 nan 0.000 0.431 155 A N -1.736 121.191 122.820 0.179 0.000 1.930 155 A HA -0.260 4.060 4.320 0.000 0.000 0.217 155 A C 2.281 179.749 177.584 -0.193 0.000 1.175 155 A CA 1.726 53.668 52.037 -0.159 0.000 0.627 155 A CB -1.091 17.741 19.000 -0.280 0.000 0.815 155 A HN 0.667 nan 8.150 nan 0.000 0.443 156 Y N 0.483 120.708 120.300 -0.126 0.000 2.184 156 Y HA 0.044 4.594 4.550 -0.000 0.000 0.290 156 Y C 2.617 178.482 175.900 -0.059 0.000 1.129 156 Y CA 1.082 59.119 58.100 -0.105 0.000 1.144 156 Y CB -0.639 37.797 38.460 -0.041 0.000 0.995 156 Y HN 0.291 nan 8.280 nan 0.000 0.513 157 A N -0.159 122.631 122.820 -0.049 0.000 1.892 157 A HA -0.264 4.056 4.320 0.000 0.000 0.218 157 A C 2.222 179.727 177.584 -0.130 0.000 1.188 157 A CA 2.687 54.659 52.037 -0.108 0.000 0.631 157 A CB -1.505 17.519 19.000 0.039 0.000 0.822 157 A HN 0.547 nan 8.150 nan 0.000 0.447 158 T N 0.475 114.987 114.554 -0.070 0.000 2.720 158 T HA -0.168 4.182 4.350 0.000 0.000 0.268 158 T C 2.315 176.945 174.700 -0.117 0.000 1.037 158 T CA 2.132 64.210 62.100 -0.036 0.000 1.144 158 T CB -0.485 68.428 68.868 0.076 0.000 0.864 158 T HN 0.838 nan 8.240 nan 0.000 0.444 159 S N 0.956 116.519 115.700 -0.227 0.000 2.428 159 S HA -0.008 4.462 4.470 0.000 0.000 0.230 159 S C 1.937 176.414 174.600 -0.206 0.000 1.014 159 S CA 0.575 58.637 58.200 -0.231 0.000 0.957 159 S CB -0.171 62.862 63.200 -0.277 0.000 0.784 159 S HN 0.134 nan 8.310 nan 0.000 0.499 160 K N 1.618 121.849 120.400 -0.282 0.000 2.167 160 K HA 0.220 4.540 4.320 0.000 0.000 0.203 160 K C 2.267 178.806 176.600 -0.101 0.000 1.052 160 K CA 1.171 57.323 56.287 -0.226 0.000 0.956 160 K CB -1.372 30.915 32.500 -0.355 0.000 0.735 160 K HN 0.501 nan 8.250 nan 0.000 0.451 161 G N 0.841 109.591 108.800 -0.083 0.000 2.402 161 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 161 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 161 G C 1.684 176.585 174.900 0.002 0.000 1.162 161 G CA 1.073 46.160 45.100 -0.022 0.000 0.777 161 G HN 0.346 nan 8.290 nan 0.000 0.539 162 A N 0.245 123.059 122.820 -0.010 0.000 1.917 162 A HA -0.021 4.299 4.320 0.000 0.000 0.219 162 A C 2.599 180.215 177.584 0.054 0.000 1.182 162 A CA 2.008 54.055 52.037 0.017 0.000 0.633 162 A CB -0.761 18.225 19.000 -0.023 0.000 0.819 162 A HN 0.278 nan 8.150 nan 0.000 0.448 163 V N -0.891 119.028 119.914 0.009 0.000 2.427 163 V HA -0.268 3.852 4.120 0.000 0.000 0.248 163 V C 2.540 178.710 176.094 0.126 0.000 1.051 163 V CA 2.301 64.629 62.300 0.048 0.000 1.048 163 V CB -0.586 31.242 31.823 0.007 0.000 0.666 163 V HN 0.645 nan 8.190 nan 0.000 0.456 164 M N 0.163 119.807 119.600 0.074 0.000 2.067 164 M HA -0.150 4.330 4.480 0.000 0.000 0.260 164 M C 2.181 178.532 176.300 0.085 0.000 1.069 164 M CA 2.240 57.582 55.300 0.071 0.000 1.117 164 M CB -0.938 31.688 32.600 0.042 0.000 1.334 164 M HN 0.340 nan 8.290 nan 0.000 0.407 165 T N -0.005 114.601 114.554 0.088 0.000 2.746 165 T HA -0.158 4.192 4.350 0.000 0.000 0.267 165 T C 1.557 176.323 174.700 0.110 0.000 1.039 165 T CA 1.694 63.843 62.100 0.082 0.000 1.142 165 T CB -0.691 68.223 68.868 0.076 0.000 0.866 165 T HN 0.454 nan 8.240 nan 0.000 0.444 166 F N 2.026 121.977 119.950 0.002 0.000 2.126 166 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 166 F C 2.436 178.236 175.800 0.001 0.000 1.096 166 F CA 1.474 59.478 58.000 0.006 0.000 1.255 166 F CB -0.773 38.232 39.000 0.009 0.000 0.997 166 F HN 0.059 nan 8.300 nan 0.000 0.479 167 T N 1.065 115.708 114.554 0.149 0.000 2.684 167 T HA -0.187 4.163 4.350 0.000 0.000 0.267 167 T C 2.022 176.677 174.700 -0.076 0.000 1.036 167 T CA 1.730 63.850 62.100 0.034 0.000 1.148 167 T CB -0.236 68.679 68.868 0.079 0.000 0.863 167 T HN 0.303 nan 8.240 nan 0.000 0.436 168 R N 0.463 120.938 120.500 -0.042 0.000 2.075 168 R HA 0.006 4.346 4.340 0.000 0.000 0.232 168 R C 2.892 179.138 176.300 -0.089 0.000 1.126 168 R CA 1.307 57.377 56.100 -0.049 0.000 0.963 168 R CB -0.842 29.448 30.300 -0.016 0.000 0.858 168 R HN 0.427 nan 8.270 nan 0.000 0.435 169 G N 1.746 110.474 108.800 -0.119 0.000 2.421 169 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 169 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 169 G C 1.389 176.157 174.900 -0.220 0.000 1.171 169 G CA 0.327 45.338 45.100 -0.148 0.000 0.775 169 G HN 0.139 nan 8.290 nan 0.000 0.543 170 L N 1.367 122.363 121.223 -0.377 0.000 2.083 170 L HA 0.134 4.474 4.340 0.000 0.000 0.209 170 L C 3.148 179.893 176.870 -0.207 0.000 1.083 170 L CA 1.887 56.503 54.840 -0.374 0.000 0.752 170 L CB -0.694 41.019 42.059 -0.578 0.000 0.899 170 L HN 0.266 nan 8.230 nan 0.000 0.433 171 A N -0.381 122.340 122.820 -0.164 0.000 1.884 171 A HA -0.329 3.991 4.320 0.000 0.000 0.219 171 A C 2.345 179.875 177.584 -0.089 0.000 1.197 171 A CA 2.470 54.442 52.037 -0.109 0.000 0.637 171 A CB -0.621 18.330 19.000 -0.082 0.000 0.827 171 A HN 0.501 nan 8.150 nan 0.000 0.450 172 K N -0.829 119.521 120.400 -0.083 0.000 2.097 172 K HA -0.150 4.170 4.320 0.000 0.000 0.206 172 K C 2.164 178.724 176.600 -0.066 0.000 1.049 172 K CA 1.492 57.742 56.287 -0.062 0.000 0.933 172 K CB -0.105 32.364 32.500 -0.053 0.000 0.717 172 K HN 0.744 nan 8.250 nan 0.000 0.442 173 E N 0.743 120.890 120.200 -0.087 0.000 2.072 173 E HA -0.131 4.219 4.350 0.000 0.000 0.190 173 E C 1.560 178.117 176.600 -0.071 0.000 0.982 173 E CA 1.333 57.687 56.400 -0.077 0.000 0.803 173 E CB 0.353 29.995 29.700 -0.096 0.000 0.755 173 E HN 0.213 nan 8.360 nan 0.000 0.453 174 V N -2.124 117.739 119.914 -0.085 0.000 3.621 174 V HA 0.418 4.539 4.120 0.000 0.000 0.285 174 V C 0.816 176.868 176.094 -0.071 0.000 1.346 174 V CA 0.075 62.330 62.300 -0.076 0.000 1.104 174 V CB 0.115 31.887 31.823 -0.086 0.000 0.913 174 V HN 0.163 nan 8.190 nan 0.000 0.432 175 G N 1.428 110.187 108.800 -0.068 0.000 2.537 175 G HA2 0.518 4.478 3.960 0.000 0.000 0.273 175 G HA3 0.518 4.478 3.960 0.000 0.000 0.273 175 G C -0.863 174.008 174.900 -0.049 0.000 1.189 175 G CA -0.414 44.649 45.100 -0.063 0.000 0.881 175 G HN 0.357 nan 8.290 nan 0.000 0.535 176 P HA 0.038 nan 4.420 nan 0.000 0.240 176 P C 1.364 178.620 177.300 -0.073 0.000 1.190 176 P CA 0.371 63.438 63.100 -0.056 0.000 0.781 176 P CB 0.352 32.028 31.700 -0.040 0.000 0.931 177 K N -0.266 120.095 120.400 -0.065 0.000 2.044 177 K HA -0.085 4.235 4.320 0.000 0.000 0.210 177 K C 0.464 177.008 176.600 -0.092 0.000 1.049 177 K CA 1.072 57.317 56.287 -0.070 0.000 0.927 177 K CB 0.018 32.483 32.500 -0.058 0.000 0.713 177 K HN 0.054 nan 8.250 nan 0.000 0.443 178 I N 1.661 122.174 120.570 -0.096 0.000 2.498 178 I HA 0.270 4.440 4.170 0.000 0.000 0.290 178 I C -0.420 175.628 176.117 -0.114 0.000 1.032 178 I CA -0.591 60.640 61.300 -0.114 0.000 1.073 178 I CB 1.827 39.765 38.000 -0.104 0.000 1.251 178 I HN 0.111 nan 8.210 nan 0.000 0.426 179 R N 3.944 124.366 120.500 -0.130 0.000 2.457 179 R HA 0.775 5.115 4.340 0.000 0.000 0.284 179 R C -1.015 175.221 176.300 -0.107 0.000 1.024 179 R CA -0.719 55.309 56.100 -0.121 0.000 1.025 179 R CB 1.998 32.215 30.300 -0.138 0.000 1.063 179 R HN 0.346 nan 8.270 nan 0.000 0.493 180 V N 3.028 122.884 119.914 -0.097 0.000 2.569 180 V HA 0.402 4.522 4.120 0.000 0.000 0.301 180 V C -0.647 175.398 176.094 -0.081 0.000 1.044 180 V CA -0.942 61.311 62.300 -0.079 0.000 0.874 180 V CB 1.804 33.578 31.823 -0.081 0.000 1.002 180 V HN 0.808 nan 8.190 nan 0.000 0.424 181 N N 2.040 120.691 118.700 -0.081 0.000 2.416 181 N HA 0.804 5.544 4.740 0.000 0.000 0.276 181 N C -0.865 174.587 175.510 -0.097 0.000 1.261 181 N CA -0.436 52.546 53.050 -0.114 0.000 0.790 181 N CB 2.828 41.187 38.487 -0.213 0.000 1.554 181 N HN 0.795 nan 8.380 nan 0.000 0.481 182 A N 0.483 123.246 122.820 -0.095 0.000 2.337 182 A HA 0.663 4.983 4.320 0.000 0.000 0.329 182 A C -0.063 177.429 177.584 -0.153 0.000 1.146 182 A CA -0.679 51.293 52.037 -0.108 0.000 0.800 182 A CB 0.878 19.861 19.000 -0.027 0.000 1.220 182 A HN 0.414 nan 8.150 nan 0.000 0.472 183 V N -0.712 119.003 119.914 -0.332 0.000 2.532 183 V HA 0.658 4.778 4.120 0.000 0.000 0.295 183 V C -0.101 175.898 176.094 -0.159 0.000 1.041 183 V CA -0.724 61.417 62.300 -0.264 0.000 0.926 183 V CB 0.884 32.466 31.823 -0.401 0.000 0.992 183 V HN 1.146 nan 8.190 nan 0.000 0.457 184 C N 8.062 127.358 119.300 -0.006 0.000 2.492 184 C HA 0.705 5.165 4.460 0.000 0.000 0.284 184 C C -2.055 172.990 174.990 0.092 0.000 1.082 184 C CA -1.420 57.633 59.018 0.057 0.000 1.555 184 C CB -0.186 27.588 27.740 0.058 0.000 1.798 184 C HN 0.964 nan 8.230 nan 0.000 0.413 216 S N 0.282 115.992 115.700 0.018 0.000 2.767 216 S HA 0.702 5.172 4.470 0.000 0.000 0.300 216 S C 1.476 176.090 174.600 0.023 0.000 1.123 216 S CA 0.210 58.419 58.200 0.016 0.000 0.992 216 S CB 1.663 64.868 63.200 0.008 0.000 1.138 216 S HN 0.679 nan 8.310 nan 0.000 0.550 217 S N 1.409 117.119 115.700 0.017 0.000 2.400 217 S HA -0.107 4.363 4.470 0.000 0.000 0.232 217 S C 1.842 176.453 174.600 0.019 0.000 1.025 217 S CA 1.462 59.674 58.200 0.020 0.000 0.993 217 S CB -0.520 62.682 63.200 0.004 0.000 0.808 217 S HN 0.836 nan 8.310 nan 0.000 0.478 218 E N 1.387 121.591 120.200 0.007 0.000 2.285 218 E HA -0.074 4.276 4.350 0.000 0.000 0.194 218 E C 0.794 177.395 176.600 0.001 0.000 0.997 218 E CA 0.602 56.999 56.400 -0.004 0.000 0.845 218 E CB -0.401 29.292 29.700 -0.012 0.000 0.782 218 E HN 0.441 nan 8.360 nan 0.000 0.491 219 D N 1.608 122.016 120.400 0.013 0.000 2.097 219 D HA -0.086 4.554 4.640 0.000 0.000 0.197 219 D C 2.243 178.564 176.300 0.036 0.000 0.984 219 D CA 1.004 55.015 54.000 0.018 0.000 0.826 219 D CB -0.103 40.708 40.800 0.019 0.000 0.973 219 D HN 0.052 nan 8.370 nan 0.000 0.460 220 V N 1.867 121.817 119.914 0.059 0.000 2.332 220 V HA -0.258 3.862 4.120 0.000 0.000 0.248 220 V C 2.604 178.755 176.094 0.094 0.000 1.055 220 V CA 1.919 64.282 62.300 0.106 0.000 1.038 220 V CB -0.867 31.057 31.823 0.168 0.000 0.651 220 V HN 0.180 nan 8.190 nan 0.000 0.450 221 A N 0.441 123.289 122.820 0.046 0.000 1.972 221 A HA -0.048 4.272 4.320 0.000 0.000 0.219 221 A C 2.404 179.942 177.584 -0.077 0.000 1.169 221 A CA 1.757 53.778 52.037 -0.026 0.000 0.635 221 A CB -1.106 17.846 19.000 -0.080 0.000 0.810 221 A HN 0.536 nan 8.150 nan 0.000 0.446 222 G N 0.018 108.803 108.800 -0.026 0.000 2.446 222 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 222 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 222 G C 1.486 176.427 174.900 0.067 0.000 1.168 222 G CA 1.248 46.349 45.100 0.001 0.000 0.771 222 G HN 0.503 nan 8.290 nan 0.000 0.551 223 L N 0.830 122.102 121.223 0.081 0.000 2.017 223 L HA -0.003 4.337 4.340 0.000 0.000 0.208 223 L C 2.938 179.920 176.870 0.187 0.000 1.073 223 L CA 1.466 56.396 54.840 0.149 0.000 0.745 223 L CB -0.593 41.537 42.059 0.118 0.000 0.894 223 L HN 0.081 nan 8.230 nan 0.000 0.432 224 V N 0.256 120.234 119.914 0.106 0.000 2.332 224 V HA -0.322 3.798 4.120 0.000 0.000 0.248 224 V C 2.806 178.982 176.094 0.136 0.000 1.055 224 V CA 1.741 64.108 62.300 0.112 0.000 1.038 224 V CB -1.465 30.444 31.823 0.143 0.000 0.651 224 V HN 0.626 nan 8.190 nan 0.000 0.450 225 A N -0.654 122.156 122.820 -0.017 0.000 1.930 225 A HA -0.202 4.118 4.320 0.000 0.000 0.217 225 A C 2.084 179.885 177.584 0.362 0.000 1.175 225 A CA 1.768 53.813 52.037 0.012 0.000 0.627 225 A CB -0.662 18.211 19.000 -0.211 0.000 0.815 225 A HN 0.525 nan 8.150 nan 0.000 0.443 226 F N 0.740 120.781 119.950 0.151 0.000 2.069 226 F HA -0.178 4.349 4.527 0.000 0.000 0.298 226 F C 1.874 177.762 175.800 0.148 0.000 1.113 226 F CA 1.914 60.003 58.000 0.149 0.000 1.214 226 F CB -0.374 38.698 39.000 0.121 0.000 0.978 226 F HN 0.139 nan 8.300 nan 0.000 0.474 227 L N -0.196 121.084 121.223 0.095 0.000 2.191 227 L HA -0.161 4.179 4.340 0.000 0.000 0.212 227 L C 2.531 179.390 176.870 -0.018 0.000 1.103 227 L CA 1.067 55.854 54.840 -0.088 0.000 0.769 227 L CB -0.933 41.104 42.059 -0.037 0.000 0.908 227 L HN 0.295 nan 8.230 nan 0.000 0.438 228 A N -0.827 122.122 122.820 0.215 0.000 2.178 228 A HA 0.040 4.360 4.320 0.000 0.000 0.211 228 A C 1.391 179.263 177.584 0.479 0.000 1.157 228 A CA 0.555 52.818 52.037 0.377 0.000 0.780 228 A CB -0.222 19.116 19.000 0.563 0.000 0.828 228 A HN 0.431 nan 8.150 nan 0.000 0.476 229 S N -0.748 115.091 115.700 0.231 0.000 2.707 229 S HA 0.289 4.759 4.470 0.000 0.000 0.276 229 S C 0.125 174.607 174.600 -0.197 0.000 1.179 229 S CA -0.214 57.898 58.200 -0.147 0.000 0.992 229 S CB 0.780 63.852 63.200 -0.213 0.000 1.030 229 S HN 0.204 nan 8.310 nan 0.000 0.554 230 D N 0.277 120.536 120.400 -0.234 0.000 2.347 230 D HA 0.026 4.666 4.640 0.000 0.000 0.213 230 D C 0.755 176.952 176.300 -0.172 0.000 0.985 230 D CA 0.489 54.383 54.000 -0.177 0.000 0.879 230 D CB -0.380 40.332 40.800 -0.146 0.000 0.919 230 D HN 0.543 nan 8.370 nan 0.000 0.526 231 D N 0.770 121.052 120.400 -0.196 0.000 2.271 231 D HA -0.128 4.512 4.640 0.000 0.000 0.207 231 D C 1.259 177.390 176.300 -0.282 0.000 0.983 231 D CA 0.808 54.719 54.000 -0.148 0.000 0.878 231 D CB 0.009 40.778 40.800 -0.053 0.000 0.920 231 D HN 0.180 nan 8.370 nan 0.000 0.479 232 A N -0.443 122.089 122.820 -0.480 0.000 2.630 232 A HA 0.589 4.909 4.320 0.000 0.000 0.290 232 A C 1.834 179.278 177.584 -0.234 0.000 1.267 232 A CA 0.487 52.273 52.037 -0.418 0.000 0.950 232 A CB 0.145 18.727 19.000 -0.695 0.000 1.144 232 A HN 0.069 nan 8.150 nan 0.000 0.527 233 A N -0.556 122.122 122.820 -0.236 0.000 1.997 233 A HA -0.179 4.141 4.320 0.000 0.000 0.221 233 A C 1.412 178.633 177.584 -0.605 0.000 1.172 233 A CA 1.759 53.546 52.037 -0.416 0.000 0.645 233 A CB -0.662 18.035 19.000 -0.505 0.000 0.813 233 A HN 0.665 nan 8.150 nan 0.000 0.454 234 Y N -1.469 118.811 120.300 -0.033 0.000 2.555 234 Y HA 0.353 4.903 4.550 0.000 0.000 0.259 234 Y C 0.038 175.939 175.900 0.002 0.000 1.179 234 Y CA -0.389 57.706 58.100 -0.009 0.000 1.230 234 Y CB 0.549 39.017 38.460 0.013 0.000 1.146 234 Y HN -0.013 nan 8.280 nan 0.000 0.526 235 V N 0.581 120.518 119.914 0.038 0.000 2.370 235 V HA 0.516 4.636 4.120 0.000 0.000 0.283 235 V C 0.026 176.079 176.094 -0.068 0.000 1.023 235 V CA -0.287 62.023 62.300 0.017 0.000 0.857 235 V CB 1.442 33.261 31.823 -0.007 0.000 0.985 235 V HN 0.172 nan 8.190 nan 0.000 0.443 236 T N 2.812 117.342 114.554 -0.041 0.000 3.012 236 T HA 0.585 4.935 4.350 0.000 0.000 0.330 236 T C 0.430 175.107 174.700 -0.039 0.000 1.321 236 T CA 0.673 62.733 62.100 -0.066 0.000 1.067 236 T CB 1.386 70.213 68.868 -0.069 0.000 1.235 236 T HN 1.566 nan 8.240 nan 0.000 0.479 237 G N 1.500 110.269 108.800 -0.052 0.000 2.136 237 G HA2 0.143 4.104 3.960 0.000 0.000 0.242 237 G HA3 0.143 4.104 3.960 0.000 0.000 0.242 237 G C 0.225 175.122 174.900 -0.005 0.000 0.989 237 G CA 0.237 45.319 45.100 -0.030 0.000 0.682 237 G HN 1.284 nan 8.290 nan 0.000 0.522 238 A N -1.425 121.386 122.820 -0.015 0.000 2.313 238 A HA 0.823 5.143 4.320 0.000 0.000 0.323 238 A C 0.181 177.793 177.584 0.047 0.000 1.133 238 A CA 0.039 52.105 52.037 0.049 0.000 0.847 238 A CB 1.847 20.913 19.000 0.111 0.000 1.308 238 A HN 1.572 nan 8.150 nan 0.000 0.475 239 C N 0.740 120.131 119.300 0.152 0.000 2.322 239 C HA 0.728 5.188 4.460 0.000 0.000 0.324 239 C C -1.767 173.428 174.990 0.341 0.000 1.249 239 C CA -0.650 58.460 59.018 0.154 0.000 1.453 239 C CB -0.651 27.148 27.740 0.099 0.000 2.145 239 C HN 0.601 nan 8.230 nan 0.000 0.466 240 Y N 4.067 124.368 120.300 0.002 0.000 2.369 240 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 240 Y C 0.514 176.410 175.900 -0.006 0.000 0.961 240 Y CA -0.667 57.438 58.100 0.010 0.000 1.186 240 Y CB 0.698 39.180 38.460 0.036 0.000 1.139 240 Y HN 0.655 nan 8.280 nan 0.000 0.494 241 D N 3.558 124.013 120.400 0.091 0.000 2.341 241 D HA 0.356 4.996 4.640 0.000 0.000 0.245 241 D C -0.474 175.848 176.300 0.036 0.000 1.106 241 D CA 0.222 54.252 54.000 0.051 0.000 0.905 241 D CB 1.439 42.251 40.800 0.021 0.000 1.202 241 D HN 0.517 nan 8.370 nan 0.000 0.426 242 I N 1.394 121.991 120.570 0.046 0.000 2.586 242 I HA 0.148 4.318 4.170 0.000 0.000 0.288 242 I C -1.133 175.010 176.117 0.044 0.000 1.147 242 I CA -0.749 60.574 61.300 0.039 0.000 1.047 242 I CB 1.279 39.311 38.000 0.052 0.000 1.244 242 I HN 0.021 nan 8.210 nan 0.000 0.429 243 N N 6.234 124.951 118.700 0.028 0.000 2.454 243 N HA 0.448 5.188 4.740 0.000 0.000 0.285 243 N C -0.056 175.474 175.510 0.034 0.000 1.233 243 N CA 0.517 53.584 53.050 0.029 0.000 1.036 243 N CB 0.486 38.983 38.487 0.016 0.000 1.423 243 N HN 0.878 nan 8.380 nan 0.000 0.495 244 G N 0.000 108.829 108.800 0.048 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 244 G CA 0.000 45.129 45.100 0.049 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925