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 2dt8_1_A DATA FIRST_RESID 2 DATA SEQUENCE RITLVTDSTS DLPQDLRGRL GVRVVPLYVN LSGAIYRDWE EITPTEIFQK DATA SEQUENCE VREGAAFPTT SQPSPEDFAR VYREALEEAD HVLSLHISGK LSGTVQSAEL DATA SEQUENCE AAQEFPGRVT VVDTQAASLG VGXXVLRAKE LLEEGQSLEA VLAELERLRR DATA SEQUENCE DHFVRFSVAT LEFLKRGGRI GGAQAFLGTL LNLKPVLTLK EGRVEAAGRA DATA SEQUENCE RGEKKAREEI LKAFRAWAEG RKRIRAYFLY SGDEDAVAAL RQEVLASGLP DATA SEQUENCE VEEALVNELG AVIASHTGPG TYGFYAYSL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.315 176.300 0.024 0.000 0.893 2 R CA 0.000 56.106 56.100 0.011 0.000 0.921 2 R CB 0.000 30.306 30.300 0.009 0.000 0.687 3 I N 1.996 122.577 120.570 0.019 0.000 2.406 3 I HA 0.394 4.559 4.170 -0.008 0.000 0.290 3 I C -0.117 176.009 176.117 0.015 0.000 0.999 3 I CA -0.638 60.683 61.300 0.035 0.000 1.124 3 I CB 2.405 40.419 38.000 0.024 0.000 1.289 3 I HN 0.421 nan 8.210 nan 0.000 0.441 4 T N 6.877 121.436 114.554 0.009 0.000 2.824 4 T HA 0.555 4.900 4.350 -0.008 0.000 0.280 4 T C -0.204 174.493 174.700 -0.005 0.000 0.995 4 T CA -0.474 61.624 62.100 -0.003 0.000 1.009 4 T CB 1.279 70.141 68.868 -0.010 0.000 0.955 4 T HN 0.271 nan 8.240 nan 0.000 0.452 5 L N 3.261 124.479 121.223 -0.007 0.000 2.292 5 L HA 0.661 4.996 4.340 -0.008 0.000 0.284 5 L C -0.561 176.312 176.870 0.005 0.000 1.065 5 L CA -0.692 54.140 54.840 -0.014 0.000 0.806 5 L CB 1.294 43.333 42.059 -0.034 0.000 1.175 5 L HN 0.317 nan 8.230 nan 0.000 0.431 6 V N 2.219 122.149 119.914 0.026 0.000 2.735 6 V HA 0.659 4.774 4.120 -0.008 0.000 0.310 6 V C -0.120 175.981 176.094 0.011 0.000 1.061 6 V CA -0.367 61.990 62.300 0.094 0.000 0.913 6 V CB 2.176 34.177 31.823 0.297 0.000 1.005 6 V HN 0.848 nan 8.190 nan 0.000 0.428 7 T N 1.963 116.528 114.554 0.019 0.000 2.696 7 T HA 0.566 4.911 4.350 -0.008 0.000 0.291 7 T C -1.770 173.025 174.700 0.157 0.000 1.095 7 T CA -0.345 61.697 62.100 -0.096 0.000 1.026 7 T CB 1.945 70.722 68.868 -0.152 0.000 1.390 7 T HN 0.960 nan 8.240 nan 0.000 0.513 8 D N -0.758 119.760 120.400 0.197 0.000 2.392 8 D HA 0.462 5.098 4.640 -0.008 0.000 0.246 8 D C 1.296 177.630 176.300 0.056 0.000 1.013 8 D CA -0.152 53.957 54.000 0.181 0.000 0.993 8 D CB 1.122 42.108 40.800 0.311 0.000 1.219 8 D HN 0.402 nan 8.370 nan 0.000 0.538 9 S N -0.804 114.909 115.700 0.022 0.000 2.442 9 S HA -0.228 4.237 4.470 -0.008 0.000 0.236 9 S C 1.780 176.464 174.600 0.140 0.000 1.007 9 S CA 1.286 59.519 58.200 0.056 0.000 0.965 9 S CB -1.364 61.887 63.200 0.085 0.000 0.773 9 S HN 0.725 nan 8.310 nan 0.000 0.504 10 T N 0.318 114.936 114.554 0.107 0.000 3.163 10 T HA 0.033 4.378 4.350 -0.008 0.000 0.260 10 T C 1.705 176.443 174.700 0.064 0.000 1.156 10 T CA 0.871 63.038 62.100 0.110 0.000 1.072 10 T CB -0.795 68.113 68.868 0.067 0.000 0.937 10 T HN 0.612 nan 8.240 nan 0.000 0.528 11 S N 1.041 116.749 115.700 0.014 0.000 2.515 11 S HA -0.005 4.460 4.470 -0.008 0.000 0.231 11 S C 0.534 175.101 174.600 -0.056 0.000 0.987 11 S CA 0.307 58.468 58.200 -0.065 0.000 0.936 11 S CB -0.556 62.580 63.200 -0.108 0.000 0.766 11 S HN 0.484 nan 8.310 nan 0.000 0.528 12 D N 0.853 121.265 120.400 0.020 0.000 2.701 12 D HA -0.126 4.509 4.640 -0.008 0.000 0.235 12 D C -0.642 175.551 176.300 -0.178 0.000 1.155 12 D CA 0.581 54.608 54.000 0.044 0.000 0.649 12 D CB -1.787 39.174 40.800 0.269 0.000 1.050 12 D HN 0.484 nan 8.370 nan 0.000 0.425 13 L N 0.048 121.102 121.223 -0.282 0.000 2.349 13 L HA 0.332 4.667 4.340 -0.008 0.000 0.275 13 L C -1.604 175.055 176.870 -0.351 0.000 1.115 13 L CA -1.644 53.053 54.840 -0.238 0.000 0.820 13 L CB 0.599 42.547 42.059 -0.185 0.000 1.135 13 L HN -0.227 nan 8.230 nan 0.000 0.445 14 P HA -0.042 nan 4.420 nan 0.000 0.269 14 P C 0.032 177.209 177.300 -0.206 0.000 1.215 14 P CA -0.347 62.618 63.100 -0.223 0.000 0.780 14 P CB 0.518 32.168 31.700 -0.083 0.000 0.898 15 Q N 2.230 121.911 119.800 -0.197 0.000 2.226 15 Q HA -0.194 4.141 4.340 -0.008 0.000 0.204 15 Q C 0.683 176.632 176.000 -0.086 0.000 0.975 15 Q CA 2.024 57.741 55.803 -0.144 0.000 0.866 15 Q CB -0.539 28.135 28.738 -0.107 0.000 0.915 15 Q HN 0.555 nan 8.270 nan 0.000 0.440 16 D N -1.029 119.333 120.400 -0.064 0.000 2.378 16 D HA -0.061 4.574 4.640 -0.008 0.000 0.227 16 D C 1.583 177.866 176.300 -0.029 0.000 1.012 16 D CA 0.430 54.408 54.000 -0.036 0.000 0.905 16 D CB -0.072 40.716 40.800 -0.020 0.000 0.895 16 D HN 0.316 nan 8.370 nan 0.000 0.532 17 L N -0.712 120.485 121.223 -0.043 0.000 2.614 17 L HA 0.211 4.546 4.340 -0.008 0.000 0.185 17 L C 2.579 179.424 176.870 -0.042 0.000 1.098 17 L CA 0.019 54.842 54.840 -0.029 0.000 0.852 17 L CB -0.214 41.835 42.059 -0.017 0.000 1.213 17 L HN -0.046 nan 8.230 nan 0.000 0.491 18 R N 0.911 121.369 120.500 -0.070 0.000 2.117 18 R HA -0.136 4.199 4.340 -0.008 0.000 0.243 18 R C 1.896 178.160 176.300 -0.060 0.000 1.143 18 R CA 1.868 57.922 56.100 -0.076 0.000 0.968 18 R CB -0.992 29.240 30.300 -0.113 0.000 0.863 18 R HN 0.304 nan 8.270 nan 0.000 0.444 19 G N 1.886 110.650 108.800 -0.060 0.000 2.434 19 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.214 19 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.214 19 G C 1.575 176.456 174.900 -0.032 0.000 1.202 19 G CA 0.878 45.950 45.100 -0.046 0.000 0.788 19 G HN 0.545 nan 8.290 nan 0.000 0.539 20 R N 0.276 120.760 120.500 -0.026 0.000 2.189 20 R HA 0.169 4.504 4.340 -0.008 0.000 0.223 20 R C 2.056 178.347 176.300 -0.015 0.000 1.092 20 R CA 0.896 56.986 56.100 -0.017 0.000 0.989 20 R CB -0.541 29.752 30.300 -0.012 0.000 0.876 20 R HN 0.378 nan 8.270 nan 0.000 0.457 21 L N 0.761 121.973 121.223 -0.019 0.000 2.599 21 L HA 0.221 4.556 4.340 -0.008 0.000 0.230 21 L C 0.980 177.839 176.870 -0.018 0.000 1.141 21 L CA 0.583 55.413 54.840 -0.016 0.000 0.877 21 L CB -0.058 41.990 42.059 -0.018 0.000 1.009 21 L HN 0.646 nan 8.230 nan 0.000 0.447 22 G N 0.457 109.244 108.800 -0.021 0.000 2.160 22 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.251 22 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.251 22 G C 0.159 175.046 174.900 -0.021 0.000 1.008 22 G CA 0.062 45.151 45.100 -0.019 0.000 0.724 22 G HN 0.124 nan 8.290 nan 0.000 0.514 23 V N 1.225 121.120 119.914 -0.031 0.000 2.455 23 V HA 0.375 4.490 4.120 -0.008 0.000 0.273 23 V C 1.119 177.193 176.094 -0.033 0.000 1.045 23 V CA -0.238 62.041 62.300 -0.035 0.000 0.976 23 V CB 0.956 32.747 31.823 -0.054 0.000 0.993 23 V HN 0.415 nan 8.190 nan 0.000 0.475 24 R N 3.521 124.012 120.500 -0.015 0.000 2.349 24 R HA 0.664 5.000 4.340 -0.008 0.000 0.299 24 R C -1.130 175.161 176.300 -0.014 0.000 1.027 24 R CA -0.590 55.503 56.100 -0.012 0.000 0.958 24 R CB 1.717 32.023 30.300 0.011 0.000 1.047 24 R HN 0.504 nan 8.270 nan 0.000 0.468 25 V N 3.502 123.392 119.914 -0.040 0.000 2.448 25 V HA 0.259 4.374 4.120 -0.008 0.000 0.295 25 V C -0.181 175.860 176.094 -0.089 0.000 1.025 25 V CA -0.889 61.380 62.300 -0.052 0.000 0.859 25 V CB 1.970 33.745 31.823 -0.080 0.000 0.988 25 V HN 0.459 nan 8.190 nan 0.000 0.431 26 V N 7.787 127.631 119.914 -0.116 0.000 2.383 26 V HA 0.363 4.479 4.120 -0.008 0.000 0.275 26 V C -1.930 174.018 176.094 -0.245 0.000 1.036 26 V CA -1.603 60.531 62.300 -0.276 0.000 0.889 26 V CB 1.675 33.123 31.823 -0.625 0.000 0.985 26 V HN 0.739 nan 8.190 nan 0.000 0.459 27 P HA 0.342 nan 4.420 nan 0.000 0.278 27 P C -0.885 176.098 177.300 -0.527 0.000 1.238 27 P CA -0.364 62.535 63.100 -0.334 0.000 0.794 27 P CB 1.678 33.165 31.700 -0.355 0.000 0.955 28 L N 2.724 123.682 121.223 -0.441 0.000 2.335 28 L HA 0.490 4.825 4.340 -0.008 0.000 0.268 28 L C -0.046 176.450 176.870 -0.623 0.000 1.016 28 L CA -0.661 53.945 54.840 -0.389 0.000 0.805 28 L CB 0.574 42.585 42.059 -0.079 0.000 1.311 28 L HN 0.334 nan 8.230 nan 0.000 0.456 29 Y N -1.011 119.308 120.300 0.033 0.000 2.536 29 Y HA 0.674 5.219 4.550 -0.008 0.000 0.347 29 Y C -0.559 175.373 175.900 0.053 0.000 1.000 29 Y CA -1.169 56.954 58.100 0.038 0.000 1.051 29 Y CB 1.650 40.119 38.460 0.015 0.000 1.259 29 Y HN 0.038 nan 8.280 nan 0.000 0.468 30 V N 2.627 122.677 119.914 0.227 0.000 2.417 30 V HA 0.367 4.483 4.120 -0.008 0.000 0.291 30 V C -0.805 175.406 176.094 0.195 0.000 1.024 30 V CA -1.101 61.299 62.300 0.167 0.000 0.861 30 V CB 1.420 33.306 31.823 0.106 0.000 0.985 30 V HN 0.712 nan 8.190 nan 0.000 0.436 31 N N 4.953 123.735 118.700 0.137 0.000 2.457 31 N HA 0.677 5.412 4.740 -0.008 0.000 0.250 31 N C -1.000 174.581 175.510 0.118 0.000 0.982 31 N CA -0.285 52.824 53.050 0.100 0.000 0.941 31 N CB 2.216 40.741 38.487 0.064 0.000 1.120 31 N HN 0.536 nan 8.380 nan 0.000 0.505 32 L N 0.598 121.919 121.223 0.163 0.000 2.582 32 L HA 0.301 4.636 4.340 -0.008 0.000 0.257 32 L C 0.089 177.074 176.870 0.192 0.000 0.974 32 L CA -0.060 54.879 54.840 0.164 0.000 0.851 32 L CB 1.782 43.932 42.059 0.151 0.000 1.424 32 L HN 0.596 nan 8.230 nan 0.000 0.412 33 S N 2.434 118.208 115.700 0.123 0.000 3.402 33 S HA -0.136 4.329 4.470 -0.008 0.000 0.329 33 S C 1.107 175.752 174.600 0.075 0.000 1.194 33 S CA 1.831 60.095 58.200 0.107 0.000 0.951 33 S CB -1.949 61.340 63.200 0.147 0.000 0.975 33 S HN 2.180 nan 8.310 nan 0.000 0.574 34 G N -0.786 108.044 108.800 0.050 0.000 2.179 34 G HA2 -0.007 3.948 3.960 -0.008 0.000 0.260 34 G HA3 -0.007 3.948 3.960 -0.008 0.000 0.260 34 G C 0.154 175.032 174.900 -0.037 0.000 0.977 34 G CA 0.692 45.798 45.100 0.010 0.000 0.641 34 G HN 1.885 nan 8.290 nan 0.000 0.533 35 A N -0.788 121.997 122.820 -0.059 0.000 2.344 35 A HA 0.922 5.237 4.320 -0.008 0.000 0.307 35 A C -0.315 177.072 177.584 -0.328 0.000 1.151 35 A CA -0.688 51.203 52.037 -0.243 0.000 0.842 35 A CB 1.173 19.933 19.000 -0.400 0.000 1.350 35 A HN 0.742 nan 8.150 nan 0.000 0.459 36 I N 0.243 120.520 120.570 -0.488 0.000 2.436 36 I HA 0.426 4.591 4.170 -0.008 0.000 0.289 36 I C -1.643 174.217 176.117 -0.429 0.000 1.010 36 I CA -0.248 60.864 61.300 -0.313 0.000 1.098 36 I CB 1.581 39.458 38.000 -0.206 0.000 1.266 36 I HN 0.588 nan 8.210 nan 0.000 0.434 37 Y N 4.203 124.564 120.300 0.102 0.000 2.462 37 Y HA 0.513 5.058 4.550 -0.009 0.000 0.346 37 Y C 0.108 176.090 175.900 0.137 0.000 0.976 37 Y CA -0.930 57.226 58.100 0.094 0.000 1.044 37 Y CB 1.587 40.060 38.460 0.021 0.000 1.230 37 Y HN 0.357 nan 8.280 nan 0.000 0.455 38 R N 1.478 122.132 120.500 0.257 0.000 2.389 38 R HA 0.070 4.405 4.340 -0.008 0.000 0.295 38 R C -0.640 175.673 176.300 0.021 0.000 1.075 38 R CA -0.528 55.611 56.100 0.066 0.000 1.005 38 R CB 0.422 30.748 30.300 0.043 0.000 0.987 38 R HN 0.657 nan 8.270 nan 0.000 0.452 39 D N 1.340 121.700 120.400 -0.068 0.000 2.506 39 D HA -0.176 4.459 4.640 -0.008 0.000 0.234 39 D C 0.295 176.655 176.300 0.100 0.000 1.143 39 D CA 0.847 54.823 54.000 -0.039 0.000 0.871 39 D CB 0.363 41.156 40.800 -0.012 0.000 1.190 39 D HN 0.544 nan 8.370 nan 0.000 0.459 40 W N 0.271 121.527 121.300 -0.074 0.000 0.884 40 W HA -0.344 4.311 4.660 -0.007 0.000 0.219 40 W C 1.875 178.363 176.519 -0.052 0.000 0.924 40 W CA 1.256 58.561 57.345 -0.067 0.000 0.352 40 W CB -0.990 28.431 29.460 -0.066 0.000 1.918 40 W HN 0.509 nan 8.180 nan 0.000 1.397 41 E N -0.441 119.862 120.200 0.172 0.000 2.250 41 E HA -0.022 4.323 4.350 -0.008 0.000 0.192 41 E C 1.339 177.982 176.600 0.071 0.000 0.986 41 E CA 1.593 58.058 56.400 0.108 0.000 0.849 41 E CB -0.132 29.618 29.700 0.083 0.000 0.797 41 E HN 0.559 nan 8.360 nan 0.000 0.482 42 E N -0.332 119.902 120.200 0.058 0.000 2.676 42 E HA 0.305 4.650 4.350 -0.008 0.000 0.225 42 E C 0.227 176.778 176.600 -0.082 0.000 0.944 42 E CA -0.072 56.361 56.400 0.055 0.000 1.156 42 E CB 1.728 31.547 29.700 0.197 0.000 1.117 42 E HN -0.011 nan 8.360 nan 0.000 0.523 43 I N 0.781 121.267 120.570 -0.140 0.000 2.984 43 I HA 0.255 4.420 4.170 -0.008 0.000 0.303 43 I C -1.490 174.455 176.117 -0.287 0.000 1.381 43 I CA -0.543 60.589 61.300 -0.280 0.000 0.988 43 I CB 2.319 40.108 38.000 -0.351 0.000 1.307 43 I HN -0.049 nan 8.210 nan 0.000 0.460 44 T N 1.538 115.897 114.554 -0.324 0.000 2.916 44 T HA 0.575 4.920 4.350 -0.008 0.000 0.292 44 T C -2.539 171.896 174.700 -0.442 0.000 1.064 44 T CA -1.800 60.081 62.100 -0.365 0.000 1.011 44 T CB 2.055 70.764 68.868 -0.265 0.000 1.152 44 T HN 0.289 nan 8.240 nan 0.000 0.510 45 P HA -0.043 nan 4.420 nan 0.000 0.215 45 P C 1.598 178.426 177.300 -0.787 0.000 1.153 45 P CA 1.228 63.895 63.100 -0.723 0.000 0.853 45 P CB -0.173 31.247 31.700 -0.467 0.000 0.788 46 T N -0.423 113.921 114.554 -0.351 0.000 2.720 46 T HA -0.180 4.165 4.350 -0.008 0.000 0.268 46 T C 1.597 176.180 174.700 -0.195 0.000 1.037 46 T CA 1.430 63.435 62.100 -0.158 0.000 1.144 46 T CB -0.692 68.138 68.868 -0.064 0.000 0.864 46 T HN 0.336 nan 8.240 nan 0.000 0.444 47 E N 0.389 120.438 120.200 -0.252 0.000 2.077 47 E HA -0.046 4.299 4.350 -0.008 0.000 0.193 47 E C 2.187 178.642 176.600 -0.242 0.000 0.989 47 E CA 0.855 57.124 56.400 -0.219 0.000 0.800 47 E CB -0.247 29.305 29.700 -0.248 0.000 0.746 47 E HN 0.471 nan 8.360 nan 0.000 0.452 48 I N 0.454 120.790 120.570 -0.390 0.000 2.179 48 I HA -0.266 3.899 4.170 -0.008 0.000 0.242 48 I C 1.891 177.882 176.117 -0.210 0.000 1.088 48 I CA 1.040 62.121 61.300 -0.366 0.000 1.357 48 I CB -0.204 37.455 38.000 -0.569 0.000 1.051 48 I HN 0.062 nan 8.210 nan 0.000 0.409 49 F N 0.607 120.491 119.950 -0.110 0.000 2.234 49 F HA -0.185 4.336 4.527 -0.010 0.000 0.299 49 F C 2.625 178.393 175.800 -0.053 0.000 1.087 49 F CA 1.055 59.001 58.000 -0.090 0.000 1.340 49 F CB -1.173 37.751 39.000 -0.126 0.000 1.031 49 F HN 0.188 nan 8.300 nan 0.000 0.500 50 Q N 0.630 120.480 119.800 0.084 0.000 2.119 50 Q HA -0.175 4.160 4.340 -0.008 0.000 0.201 50 Q C 2.017 178.037 176.000 0.032 0.000 0.972 50 Q CA 1.211 57.042 55.803 0.046 0.000 0.847 50 Q CB 0.084 28.822 28.738 -0.001 0.000 0.903 50 Q HN 0.148 nan 8.270 nan 0.000 0.433 51 K N -0.001 120.404 120.400 0.007 0.000 2.097 51 K HA -0.066 4.249 4.320 -0.008 0.000 0.205 51 K C 2.126 178.747 176.600 0.036 0.000 1.050 51 K CA 0.919 57.213 56.287 0.011 0.000 0.938 51 K CB -0.407 32.088 32.500 -0.007 0.000 0.718 51 K HN 0.141 nan 8.250 nan 0.000 0.442 52 V N 1.321 121.262 119.914 0.046 0.000 2.295 52 V HA -0.197 3.918 4.120 -0.008 0.000 0.246 52 V C 2.575 178.712 176.094 0.071 0.000 1.049 52 V CA 1.685 64.009 62.300 0.041 0.000 1.024 52 V CB -0.479 31.330 31.823 -0.023 0.000 0.648 52 V HN 0.322 nan 8.190 nan 0.000 0.447 53 R N 0.157 120.705 120.500 0.079 0.000 2.159 53 R HA -0.187 4.148 4.340 -0.008 0.000 0.237 53 R C 1.844 178.177 176.300 0.054 0.000 1.131 53 R CA 1.618 57.759 56.100 0.069 0.000 0.982 53 R CB -0.087 30.251 30.300 0.063 0.000 0.868 53 R HN 0.623 nan 8.270 nan 0.000 0.453 54 E N -1.400 118.830 120.200 0.049 0.000 2.476 54 E HA 0.092 4.438 4.350 -0.008 0.000 0.191 54 E C 0.532 177.158 176.600 0.043 0.000 1.064 54 E CA 0.365 56.789 56.400 0.040 0.000 0.866 54 E CB 0.740 30.458 29.700 0.030 0.000 0.952 54 E HN 0.596 nan 8.360 nan 0.000 0.492 55 G N 0.947 109.781 108.800 0.056 0.000 2.141 55 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.231 55 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.231 55 G C 0.326 175.266 174.900 0.068 0.000 0.984 55 G CA -0.044 45.093 45.100 0.062 0.000 0.660 55 G HN 0.443 nan 8.290 nan 0.000 0.525 56 A N 0.071 122.932 122.820 0.069 0.000 2.304 56 A HA 0.911 5.226 4.320 -0.008 0.000 0.271 56 A C 1.127 178.778 177.584 0.112 0.000 1.091 56 A CA 0.798 52.878 52.037 0.072 0.000 0.812 56 A CB 0.458 19.491 19.000 0.056 0.000 1.056 56 A HN 2.121 nan 8.150 nan 0.000 0.489 57 A N 0.754 123.636 122.820 0.104 0.000 2.531 57 A HA 0.449 4.764 4.320 -0.008 0.000 0.236 57 A C -0.120 177.586 177.584 0.203 0.000 1.062 57 A CA -0.101 52.017 52.037 0.135 0.000 0.760 57 A CB -0.464 18.587 19.000 0.085 0.000 0.995 57 A HN 0.565 nan 8.150 nan 0.000 0.501 58 F N 2.692 122.621 119.950 -0.035 0.000 2.595 58 F HA 0.232 4.758 4.527 -0.002 0.000 0.359 58 F C -1.127 174.668 175.800 -0.009 0.000 1.147 58 F CA -1.652 56.317 58.000 -0.052 0.000 1.341 58 F CB -0.323 38.573 39.000 -0.172 0.000 1.104 58 F HN 0.409 nan 8.300 nan 0.000 0.603 59 P HA 0.232 nan 4.420 nan 0.000 0.277 59 P C -0.603 176.753 177.300 0.093 0.000 1.240 59 P CA -0.239 62.921 63.100 0.100 0.000 0.798 59 P CB 1.381 33.105 31.700 0.041 0.000 0.979 60 T N -2.032 112.568 114.554 0.076 0.000 2.864 60 T HA 0.768 5.113 4.350 -0.008 0.000 0.289 60 T C -0.258 174.502 174.700 0.100 0.000 1.082 60 T CA -0.625 61.520 62.100 0.076 0.000 1.009 60 T CB 1.396 70.316 68.868 0.086 0.000 1.234 60 T HN 0.617 nan 8.240 nan 0.000 0.526 61 T N -1.792 112.858 114.554 0.159 0.000 2.883 61 T HA 0.788 5.133 4.350 -0.008 0.000 0.296 61 T C -0.872 173.937 174.700 0.181 0.000 1.117 61 T CA -0.822 61.394 62.100 0.194 0.000 1.006 61 T CB 1.700 70.736 68.868 0.280 0.000 1.191 61 T HN 0.727 nan 8.240 nan 0.000 0.508 62 S N 1.530 117.347 115.700 0.195 0.000 2.541 62 S HA 0.522 4.987 4.470 -0.008 0.000 0.280 62 S C -0.722 174.007 174.600 0.216 0.000 1.112 62 S CA -1.010 57.298 58.200 0.181 0.000 0.925 62 S CB 1.822 65.114 63.200 0.154 0.000 1.067 62 S HN 0.957 nan 8.310 nan 0.000 0.479 63 Q N 1.170 121.064 119.800 0.156 0.000 2.249 63 Q HA 0.532 4.867 4.340 -0.008 0.000 0.226 63 Q C -2.899 173.207 176.000 0.176 0.000 0.983 63 Q CA -1.950 53.937 55.803 0.141 0.000 0.930 63 Q CB -0.638 28.165 28.738 0.108 0.000 1.193 63 Q HN 0.199 nan 8.270 nan 0.000 0.508 64 P HA 0.076 nan 4.420 nan 0.000 0.274 64 P C -0.612 176.758 177.300 0.115 0.000 1.237 64 P CA -0.213 62.944 63.100 0.094 0.000 0.793 64 P CB 0.758 32.307 31.700 -0.252 0.000 0.977 65 S N 1.190 116.935 115.700 0.076 0.000 2.669 65 S HA 0.350 4.815 4.470 -0.008 0.000 0.270 65 S C -1.840 172.840 174.600 0.133 0.000 1.225 65 S CA -1.084 57.164 58.200 0.080 0.000 0.991 65 S CB 0.264 63.483 63.200 0.031 0.000 0.987 65 S HN 0.194 nan 8.310 nan 0.000 0.552 66 P HA -0.043 nan 4.420 nan 0.000 0.217 66 P C 1.266 178.641 177.300 0.126 0.000 1.150 66 P CA 1.006 64.193 63.100 0.144 0.000 0.832 66 P CB 0.061 31.812 31.700 0.084 0.000 0.787 67 E N -0.566 119.676 120.200 0.070 0.000 2.208 67 E HA -0.135 4.210 4.350 -0.008 0.000 0.193 67 E C 1.506 178.115 176.600 0.014 0.000 0.988 67 E CA 0.860 57.290 56.400 0.050 0.000 0.828 67 E CB -0.788 28.929 29.700 0.029 0.000 0.763 67 E HN 0.317 nan 8.360 nan 0.000 0.478 68 D N 0.021 120.407 120.400 -0.023 0.000 2.117 68 D HA -0.137 4.498 4.640 -0.008 0.000 0.197 68 D C 1.757 177.916 176.300 -0.235 0.000 0.987 68 D CA 0.829 54.753 54.000 -0.126 0.000 0.829 68 D CB -0.299 40.393 40.800 -0.179 0.000 0.961 68 D HN 0.162 nan 8.370 nan 0.000 0.460 69 F N 1.271 121.104 119.950 -0.195 0.000 2.163 69 F HA 0.000 4.522 4.527 -0.009 0.000 0.297 69 F C 2.481 177.954 175.800 -0.546 0.000 1.094 69 F CA 0.817 58.536 58.000 -0.468 0.000 1.290 69 F CB -0.675 38.020 39.000 -0.508 0.000 1.017 69 F HN -0.105 nan 8.300 nan 0.000 0.483 70 A N 0.060 122.892 122.820 0.020 0.000 1.908 70 A HA -0.251 4.064 4.320 -0.008 0.000 0.218 70 A C 2.333 180.025 177.584 0.180 0.000 1.181 70 A CA 1.925 54.107 52.037 0.243 0.000 0.627 70 A CB -0.871 18.299 19.000 0.285 0.000 0.818 70 A HN 0.346 nan 8.150 nan 0.000 0.445 71 R N -0.400 120.137 120.500 0.061 0.000 2.091 71 R HA -0.118 4.217 4.340 -0.008 0.000 0.238 71 R C 1.905 178.204 176.300 -0.001 0.000 1.136 71 R CA 1.955 58.079 56.100 0.041 0.000 0.959 71 R CB -0.429 29.873 30.300 0.004 0.000 0.856 71 R HN 0.313 nan 8.270 nan 0.000 0.437 72 V N 0.308 120.179 119.914 -0.070 0.000 2.358 72 V HA -0.230 3.885 4.120 -0.008 0.000 0.246 72 V C 2.081 178.181 176.094 0.010 0.000 1.047 72 V CA 1.537 63.803 62.300 -0.057 0.000 1.035 72 V CB -0.705 31.055 31.823 -0.106 0.000 0.658 72 V HN 0.311 nan 8.190 nan 0.000 0.452 73 Y N 0.655 120.882 120.300 -0.120 0.000 2.181 73 Y HA -0.181 4.364 4.550 -0.008 0.000 0.288 73 Y C 2.665 178.230 175.900 -0.559 0.000 1.146 73 Y CA 1.555 59.412 58.100 -0.404 0.000 1.164 73 Y CB -0.907 37.142 38.460 -0.684 0.000 0.982 73 Y HN 0.184 nan 8.280 nan 0.000 0.515 74 R N 0.650 121.011 120.500 -0.231 0.000 2.096 74 R HA -0.167 4.168 4.340 -0.008 0.000 0.235 74 R C 1.911 178.202 176.300 -0.014 0.000 1.127 74 R CA 1.817 57.888 56.100 -0.048 0.000 0.968 74 R CB -0.130 30.309 30.300 0.231 0.000 0.861 74 R HN 0.401 nan 8.270 nan 0.000 0.440 75 E N -0.328 119.867 120.200 -0.007 0.000 2.107 75 E HA -0.109 4.236 4.350 -0.008 0.000 0.191 75 E C 1.913 178.504 176.600 -0.014 0.000 0.982 75 E CA 0.947 57.347 56.400 0.001 0.000 0.809 75 E CB -0.013 29.688 29.700 0.003 0.000 0.756 75 E HN 0.472 nan 8.360 nan 0.000 0.459 76 A N 1.086 123.889 122.820 -0.028 0.000 1.930 76 A HA -0.104 4.211 4.320 -0.008 0.000 0.217 76 A C 2.068 179.622 177.584 -0.050 0.000 1.175 76 A CA 0.862 52.881 52.037 -0.030 0.000 0.627 76 A CB -0.483 18.506 19.000 -0.018 0.000 0.815 76 A HN 0.142 nan 8.150 nan 0.000 0.443 77 L N -0.426 120.742 121.223 -0.091 0.000 2.551 77 L HA -0.084 4.251 4.340 -0.008 0.000 0.228 77 L C 2.089 178.947 176.870 -0.020 0.000 1.153 77 L CA 0.540 55.334 54.840 -0.078 0.000 0.851 77 L CB -0.387 41.592 42.059 -0.134 0.000 0.959 77 L HN 0.478 nan 8.230 nan 0.000 0.451 78 E N 0.158 120.353 120.200 -0.008 0.000 2.208 78 E HA -0.125 4.221 4.350 -0.008 0.000 0.193 78 E C 0.841 177.445 176.600 0.006 0.000 0.988 78 E CA 0.704 57.110 56.400 0.010 0.000 0.828 78 E CB 0.309 30.017 29.700 0.013 0.000 0.763 78 E HN 0.377 nan 8.360 nan 0.000 0.478 79 E N -0.860 119.339 120.200 -0.001 0.000 2.876 79 E HA 0.320 4.665 4.350 -0.008 0.000 0.208 79 E C -0.647 175.952 176.600 -0.001 0.000 0.981 79 E CA -0.066 56.334 56.400 0.001 0.000 1.174 79 E CB 1.553 31.253 29.700 0.000 0.000 1.047 79 E HN 0.067 nan 8.360 nan 0.000 0.477 80 A N 0.209 123.025 122.820 -0.006 0.000 2.566 80 A HA 0.523 4.838 4.320 -0.008 0.000 0.292 80 A C -0.193 177.392 177.584 0.002 0.000 1.112 80 A CA -0.540 51.496 52.037 -0.003 0.000 0.707 80 A CB 1.236 20.229 19.000 -0.012 0.000 1.302 80 A HN -0.140 nan 8.150 nan 0.000 0.409 81 D N -0.765 119.649 120.400 0.024 0.000 2.355 81 D HA 0.146 4.781 4.640 -0.008 0.000 0.206 81 D C -0.157 176.193 176.300 0.084 0.000 1.010 81 D CA 1.365 55.392 54.000 0.045 0.000 0.875 81 D CB 0.335 41.165 40.800 0.050 0.000 0.966 81 D HN 0.619 nan 8.370 nan 0.000 0.512 82 H N -1.003 118.034 119.070 -0.055 0.000 3.064 82 H HA 0.394 4.945 4.556 -0.008 0.000 0.352 82 H C -1.717 173.549 175.328 -0.104 0.000 1.260 82 H CA -0.598 55.403 56.048 -0.078 0.000 1.160 82 H CB 1.838 31.564 29.762 -0.061 0.000 1.879 82 H HN -0.349 nan 8.280 nan 0.000 0.544 83 V N 4.113 123.792 119.914 -0.392 0.000 2.487 83 V HA 0.301 4.417 4.120 -0.008 0.000 0.298 83 V C -0.914 175.078 176.094 -0.171 0.000 1.028 83 V CA -0.754 61.392 62.300 -0.256 0.000 0.860 83 V CB 1.536 33.105 31.823 -0.424 0.000 0.991 83 V HN 0.557 nan 8.190 nan 0.000 0.427 84 L N 4.684 125.891 121.223 -0.026 0.000 2.280 84 L HA 0.637 4.972 4.340 -0.008 0.000 0.287 84 L C 0.039 176.887 176.870 -0.037 0.000 1.023 84 L CA 0.544 55.383 54.840 -0.002 0.000 0.819 84 L CB 1.576 43.646 42.059 0.019 0.000 1.212 84 L HN 0.606 nan 8.230 nan 0.000 0.420 85 S N 5.321 120.999 115.700 -0.036 0.000 2.498 85 S HA 0.674 5.139 4.470 -0.008 0.000 0.324 85 S C -0.772 173.733 174.600 -0.159 0.000 1.071 85 S CA -0.472 57.736 58.200 0.013 0.000 1.113 85 S CB 0.157 63.508 63.200 0.252 0.000 0.976 85 S HN 0.484 nan 8.310 nan 0.000 0.462 86 L N 6.534 127.494 121.223 -0.439 0.000 2.282 86 L HA 0.608 4.943 4.340 -0.008 0.000 0.288 86 L C 0.173 176.547 176.870 -0.827 0.000 1.033 86 L CA -0.052 54.529 54.840 -0.432 0.000 0.807 86 L CB 1.160 43.057 42.059 -0.269 0.000 1.209 86 L HN 0.649 nan 8.230 nan 0.000 0.423 87 H N 2.212 121.271 119.070 -0.018 0.000 2.985 87 H HA 0.411 4.963 4.556 -0.008 0.000 0.360 87 H C -0.471 174.841 175.328 -0.027 0.000 1.221 87 H CA -0.940 55.106 56.048 -0.002 0.000 1.121 87 H CB 2.450 32.227 29.762 0.025 0.000 1.854 87 H HN 0.531 nan 8.280 nan 0.000 0.551 88 I N 0.988 121.643 120.570 0.142 0.000 2.948 88 I HA -0.086 4.080 4.170 -0.008 0.000 0.290 88 I C 0.784 176.930 176.117 0.047 0.000 1.226 88 I CA 0.380 61.708 61.300 0.047 0.000 1.413 88 I CB 0.572 38.601 38.000 0.047 0.000 1.352 88 I HN 0.523 nan 8.210 nan 0.000 0.597 89 S N 4.560 120.272 115.700 0.019 0.000 2.642 89 S HA -0.031 4.434 4.470 -0.008 0.000 0.308 89 S C 1.338 175.949 174.600 0.019 0.000 1.255 89 S CA 0.422 58.635 58.200 0.022 0.000 1.057 89 S CB 0.441 63.655 63.200 0.023 0.000 0.785 89 S HN 0.932 nan 8.310 nan 0.000 0.500 90 G N 4.478 113.289 108.800 0.019 0.000 2.535 90 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.218 90 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.218 90 G C 1.269 176.172 174.900 0.006 0.000 1.122 90 G CA 0.244 45.351 45.100 0.010 0.000 0.769 90 G HN 0.712 nan 8.290 nan 0.000 0.549 91 K N -0.191 120.214 120.400 0.007 0.000 2.404 91 K HA 0.297 4.612 4.320 -0.008 0.000 0.194 91 K C 1.696 178.293 176.600 -0.005 0.000 1.023 91 K CA 0.040 56.329 56.287 0.004 0.000 1.094 91 K CB 0.435 32.940 32.500 0.009 0.000 0.841 91 K HN 0.368 nan 8.250 nan 0.000 0.523 92 L N -0.713 120.503 121.223 -0.012 0.000 2.672 92 L HA 0.163 4.498 4.340 -0.008 0.000 0.236 92 L C 0.674 177.510 176.870 -0.056 0.000 1.092 92 L CA -0.079 54.736 54.840 -0.042 0.000 0.887 92 L CB 0.660 42.690 42.059 -0.048 0.000 1.168 92 L HN -0.096 nan 8.230 nan 0.000 0.502 93 S N -1.381 114.307 115.700 -0.021 0.000 2.547 93 S HA 0.483 4.948 4.470 -0.008 0.000 0.270 93 S C 0.322 174.928 174.600 0.010 0.000 1.150 93 S CA -0.075 58.121 58.200 -0.007 0.000 0.850 93 S CB 1.607 64.808 63.200 0.002 0.000 1.118 93 S HN 0.105 nan 8.310 nan 0.000 0.461 94 G N 1.363 110.177 108.800 0.022 0.000 3.026 94 G HA2 0.105 4.060 3.960 -0.008 0.000 0.208 94 G HA3 0.105 4.060 3.960 -0.008 0.000 0.208 94 G C 0.947 175.860 174.900 0.022 0.000 1.169 94 G CA 0.792 45.904 45.100 0.021 0.000 0.788 94 G HN 0.726 nan 8.290 nan 0.000 0.533 95 T N 0.842 115.415 114.554 0.032 0.000 2.665 95 T HA -0.182 4.163 4.350 -0.008 0.000 0.268 95 T C 2.567 177.189 174.700 -0.130 0.000 1.035 95 T CA 1.419 63.540 62.100 0.035 0.000 1.151 95 T CB -0.220 68.685 68.868 0.061 0.000 0.862 95 T HN 0.083 nan 8.240 nan 0.000 0.438 96 V N 1.532 121.375 119.914 -0.119 0.000 2.287 96 V HA -0.276 3.839 4.120 -0.008 0.000 0.248 96 V C 2.683 178.683 176.094 -0.158 0.000 1.053 96 V CA 2.258 64.464 62.300 -0.157 0.000 1.027 96 V CB -0.759 31.039 31.823 -0.041 0.000 0.646 96 V HN 0.543 nan 8.190 nan 0.000 0.447 97 Q N -0.260 119.490 119.800 -0.083 0.000 2.077 97 Q HA -0.248 4.087 4.340 -0.008 0.000 0.206 97 Q C 2.338 178.293 176.000 -0.075 0.000 0.989 97 Q CA 2.519 58.287 55.803 -0.058 0.000 0.853 97 Q CB -0.235 28.491 28.738 -0.021 0.000 0.907 97 Q HN 0.616 nan 8.270 nan 0.000 0.418 98 S N 0.157 115.820 115.700 -0.062 0.000 2.368 98 S HA -0.153 4.312 4.470 -0.008 0.000 0.225 98 S C 1.932 176.417 174.600 -0.192 0.000 1.030 98 S CA 0.986 59.180 58.200 -0.010 0.000 0.999 98 S CB -0.404 62.905 63.200 0.183 0.000 0.844 98 S HN 0.603 nan 8.310 nan 0.000 0.459 99 A N 1.529 123.961 122.820 -0.647 0.000 1.902 99 A HA -0.150 4.165 4.320 -0.008 0.000 0.217 99 A C 1.982 179.417 177.584 -0.248 0.000 1.181 99 A CA 1.484 52.935 52.037 -0.976 0.000 0.623 99 A CB -0.541 17.720 19.000 -1.230 0.000 0.818 99 A HN 0.559 nan 8.150 nan 0.000 0.443 100 E N -0.194 119.906 120.200 -0.167 0.000 2.110 100 E HA -0.136 4.209 4.350 -0.008 0.000 0.193 100 E C 1.939 178.538 176.600 -0.002 0.000 0.988 100 E CA 1.069 57.438 56.400 -0.052 0.000 0.804 100 E CB -0.293 29.378 29.700 -0.048 0.000 0.745 100 E HN 0.624 nan 8.360 nan 0.000 0.458 101 L N 0.555 121.773 121.223 -0.008 0.000 2.046 101 L HA -0.174 4.161 4.340 -0.008 0.000 0.208 101 L C 2.570 179.482 176.870 0.071 0.000 1.077 101 L CA 1.025 55.879 54.840 0.023 0.000 0.747 101 L CB -0.409 41.662 42.059 0.020 0.000 0.896 101 L HN 0.147 nan 8.230 nan 0.000 0.432 102 A N -0.123 122.770 122.820 0.122 0.000 1.930 102 A HA -0.107 4.208 4.320 -0.008 0.000 0.217 102 A C 2.514 180.354 177.584 0.427 0.000 1.175 102 A CA 1.446 53.641 52.037 0.263 0.000 0.627 102 A CB -0.628 18.534 19.000 0.270 0.000 0.815 102 A HN 0.386 nan 8.150 nan 0.000 0.443 103 A N -0.498 122.536 122.820 0.356 0.000 1.978 103 A HA -0.227 4.088 4.320 -0.008 0.000 0.220 103 A C 2.014 179.697 177.584 0.166 0.000 1.170 103 A CA 1.622 53.811 52.037 0.252 0.000 0.636 103 A CB -0.561 18.468 19.000 0.049 0.000 0.810 103 A HN 0.665 nan 8.150 nan 0.000 0.448 104 Q N -0.452 119.398 119.800 0.084 0.000 2.364 104 Q HA -0.169 4.166 4.340 -0.008 0.000 0.209 104 Q C 1.467 177.428 176.000 -0.065 0.000 0.977 104 Q CA 1.330 57.139 55.803 0.010 0.000 0.885 104 Q CB -0.128 28.608 28.738 -0.003 0.000 0.941 104 Q HN 0.763 nan 8.270 nan 0.000 0.464 105 E N -0.435 119.677 120.200 -0.147 0.000 2.427 105 E HA -0.064 4.281 4.350 -0.008 0.000 0.196 105 E C -0.366 175.745 176.600 -0.816 0.000 1.028 105 E CA 0.402 56.490 56.400 -0.521 0.000 0.864 105 E CB 0.326 29.562 29.700 -0.772 0.000 0.813 105 E HN 0.281 nan 8.360 nan 0.000 0.514 106 F N 1.014 120.969 119.950 0.009 0.000 2.564 106 F HA 0.250 4.772 4.527 -0.009 0.000 0.329 106 F C -2.326 173.443 175.800 -0.052 0.000 1.458 106 F CA -2.592 55.394 58.000 -0.024 0.000 1.117 106 F CB 0.722 39.694 39.000 -0.047 0.000 1.383 106 F HN -0.209 nan 8.300 nan 0.000 0.571 107 P HA 0.089 nan 4.420 nan 0.000 0.261 107 P C 0.999 178.324 177.300 0.043 0.000 1.183 107 P CA 1.415 64.533 63.100 0.031 0.000 0.761 107 P CB 1.203 32.907 31.700 0.006 0.000 0.785 108 G N 4.217 113.040 108.800 0.039 0.000 2.284 108 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.247 108 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.247 108 G C 1.057 176.006 174.900 0.082 0.000 1.012 108 G CA -0.071 45.068 45.100 0.065 0.000 0.618 108 G HN 0.567 nan 8.290 nan 0.000 0.521 109 R N -0.353 120.130 120.500 -0.028 0.000 2.393 109 R HA 0.455 4.790 4.340 -0.008 0.000 0.244 109 R C -0.205 175.636 176.300 -0.764 0.000 0.920 109 R CA 0.457 56.407 56.100 -0.251 0.000 1.076 109 R CB 1.085 31.340 30.300 -0.075 0.000 1.119 109 R HN 0.299 nan 8.270 nan 0.000 0.524 110 V N 0.623 120.194 119.914 -0.571 0.000 2.668 110 V HA 0.241 4.357 4.120 -0.008 0.000 0.304 110 V C -0.458 175.451 176.094 -0.309 0.000 1.071 110 V CA -0.730 61.192 62.300 -0.630 0.000 0.894 110 V CB 2.336 33.790 31.823 -0.616 0.000 1.008 110 V HN -0.031 nan 8.190 nan 0.000 0.425 111 T N 4.044 118.495 114.554 -0.172 0.000 2.791 111 T HA 0.534 4.879 4.350 -0.008 0.000 0.288 111 T C -0.351 174.328 174.700 -0.035 0.000 0.999 111 T CA -0.354 61.753 62.100 0.013 0.000 0.952 111 T CB 1.452 70.420 68.868 0.167 0.000 0.938 111 T HN 0.350 nan 8.240 nan 0.000 0.444 112 V N 4.522 124.421 119.914 -0.024 0.000 2.407 112 V HA 0.441 4.556 4.120 -0.008 0.000 0.278 112 V C -0.034 176.075 176.094 0.024 0.000 1.037 112 V CA -0.640 61.668 62.300 0.013 0.000 0.900 112 V CB 1.522 33.343 31.823 -0.003 0.000 0.983 112 V HN 0.666 nan 8.190 nan 0.000 0.459 113 V N 3.813 123.747 119.914 0.035 0.000 2.409 113 V HA 0.361 4.476 4.120 -0.008 0.000 0.291 113 V C -0.279 175.832 176.094 0.028 0.000 1.020 113 V CA -0.638 61.668 62.300 0.011 0.000 0.848 113 V CB 1.901 33.709 31.823 -0.026 0.000 0.990 113 V HN 0.881 nan 8.190 nan 0.000 0.430 114 D N 3.526 123.941 120.400 0.024 0.000 2.365 114 D HA 0.120 4.755 4.640 -0.008 0.000 0.237 114 D C 1.361 177.665 176.300 0.007 0.000 1.190 114 D CA 0.070 54.088 54.000 0.029 0.000 0.867 114 D CB 1.843 42.658 40.800 0.024 0.000 1.050 114 D HN 0.716 nan 8.370 nan 0.000 0.491 115 T N 0.697 115.243 114.554 -0.013 0.000 3.085 115 T HA -0.095 4.250 4.350 -0.008 0.000 0.263 115 T C 0.979 175.673 174.700 -0.010 0.000 1.127 115 T CA 0.338 62.409 62.100 -0.048 0.000 1.103 115 T CB -0.252 68.541 68.868 -0.124 0.000 0.921 115 T HN 0.643 nan 8.240 nan 0.000 0.510 116 Q N -0.177 119.635 119.800 0.019 0.000 2.494 116 Q HA -0.195 4.140 4.340 -0.008 0.000 0.266 116 Q C 0.205 176.254 176.000 0.082 0.000 1.053 116 Q CA 0.451 56.290 55.803 0.059 0.000 1.029 116 Q CB -2.186 26.608 28.738 0.093 0.000 1.423 116 Q HN 0.887 nan 8.270 nan 0.000 0.516 117 A N -0.640 122.180 122.820 0.000 0.000 2.475 117 A HA 0.996 5.311 4.320 -0.008 0.000 0.281 117 A C -1.076 176.466 177.584 -0.071 0.000 1.263 117 A CA 0.054 52.071 52.037 -0.034 0.000 0.776 117 A CB 1.829 20.642 19.000 -0.311 0.000 1.347 117 A HN 0.568 nan 8.150 nan 0.000 0.443 118 A N -1.135 121.615 122.820 -0.117 0.000 2.594 118 A HA 0.867 5.182 4.320 -0.008 0.000 0.291 118 A C 0.329 177.819 177.584 -0.156 0.000 1.105 118 A CA 0.526 52.508 52.037 -0.092 0.000 0.694 118 A CB 0.485 19.467 19.000 -0.029 0.000 1.291 118 A HN 2.735 nan 8.150 nan 0.000 0.410 119 S N -1.225 114.422 115.700 -0.089 0.000 3.469 119 S HA -0.244 4.221 4.470 -0.008 0.000 0.628 119 S C 1.221 175.726 174.600 -0.159 0.000 2.687 119 S CA 1.390 59.558 58.200 -0.055 0.000 3.829 119 S CB -1.593 61.608 63.200 0.001 0.000 0.258 119 S HN 1.413 nan 8.310 nan 0.000 1.222 120 L N 1.747 122.900 121.223 -0.117 0.000 2.549 120 L HA 0.009 4.344 4.340 -0.008 0.000 0.230 120 L C 2.463 179.014 176.870 -0.530 0.000 1.162 120 L CA 1.109 55.825 54.840 -0.206 0.000 0.834 120 L CB -1.063 41.001 42.059 0.008 0.000 0.947 120 L HN 0.775 nan 8.230 nan 0.000 0.452 121 G N -0.650 107.576 108.800 -0.957 0.000 2.422 121 G HA2 -0.151 3.804 3.960 -0.008 0.000 0.218 121 G HA3 -0.151 3.804 3.960 -0.008 0.000 0.218 121 G C 1.513 175.898 174.900 -0.859 0.000 1.140 121 G CA 0.738 44.797 45.100 -1.736 0.000 0.775 121 G HN 0.232 nan 8.290 nan 0.000 0.545 122 V N 1.277 120.856 119.914 -0.558 0.000 2.379 122 V HA 0.163 4.278 4.120 -0.008 0.000 0.243 122 V C 2.352 178.244 176.094 -0.336 0.000 1.035 122 V CA 0.777 62.858 62.300 -0.364 0.000 1.035 122 V CB -1.023 30.663 31.823 -0.229 0.000 0.673 122 V HN 0.409 nan 8.190 nan 0.000 0.457 127 L N 0.633 121.797 121.223 -0.098 0.000 2.083 127 L HA -0.132 4.203 4.340 -0.008 0.000 0.209 127 L C 2.550 179.422 176.870 0.005 0.000 1.083 127 L CA 2.187 57.012 54.840 -0.026 0.000 0.752 127 L CB -0.480 41.593 42.059 0.023 0.000 0.899 127 L HN 0.352 nan 8.230 nan 0.000 0.433 128 R N 0.810 121.296 120.500 -0.024 0.000 2.075 128 R HA -0.089 4.246 4.340 -0.008 0.000 0.232 128 R C 2.202 178.488 176.300 -0.023 0.000 1.126 128 R CA 1.661 57.762 56.100 0.002 0.000 0.963 128 R CB -0.670 29.558 30.300 -0.119 0.000 0.858 128 R HN 0.282 nan 8.270 nan 0.000 0.435 129 A N 0.680 123.463 122.820 -0.062 0.000 1.902 129 A HA -0.187 4.128 4.320 -0.008 0.000 0.217 129 A C 2.085 179.652 177.584 -0.027 0.000 1.181 129 A CA 1.950 53.957 52.037 -0.050 0.000 0.623 129 A CB -0.577 18.381 19.000 -0.070 0.000 0.818 129 A HN 0.376 nan 8.150 nan 0.000 0.443 130 K N 0.403 120.787 120.400 -0.025 0.000 2.057 130 K HA -0.194 4.121 4.320 -0.008 0.000 0.207 130 K C 1.958 178.560 176.600 0.003 0.000 1.049 130 K CA 2.030 58.309 56.287 -0.013 0.000 0.931 130 K CB -0.342 32.150 32.500 -0.014 0.000 0.714 130 K HN 0.587 nan 8.250 nan 0.000 0.440 131 E N 0.187 120.398 120.200 0.018 0.000 2.070 131 E HA -0.220 4.125 4.350 -0.008 0.000 0.197 131 E C 1.927 178.542 176.600 0.025 0.000 1.004 131 E CA 1.703 58.123 56.400 0.033 0.000 0.805 131 E CB -0.147 29.590 29.700 0.062 0.000 0.744 131 E HN 0.397 nan 8.360 nan 0.000 0.451 132 L N 0.368 121.602 121.223 0.019 0.000 2.056 132 L HA -0.158 4.178 4.340 -0.008 0.000 0.207 132 L C 2.648 179.520 176.870 0.003 0.000 1.078 132 L CA 0.688 55.535 54.840 0.013 0.000 0.749 132 L CB -0.356 41.707 42.059 0.007 0.000 0.901 132 L HN 0.244 nan 8.230 nan 0.000 0.433 133 L N -0.402 120.819 121.223 -0.003 0.000 2.046 133 L HA -0.203 4.132 4.340 -0.008 0.000 0.208 133 L C 2.516 179.385 176.870 -0.002 0.000 1.077 133 L CA 1.306 56.142 54.840 -0.007 0.000 0.747 133 L CB -0.504 41.548 42.059 -0.011 0.000 0.896 133 L HN 0.296 nan 8.230 nan 0.000 0.432 134 E N 0.015 120.216 120.200 0.002 0.000 2.204 134 E HA -0.217 4.128 4.350 -0.008 0.000 0.194 134 E C 1.915 178.519 176.600 0.006 0.000 0.989 134 E CA 0.894 57.296 56.400 0.004 0.000 0.824 134 E CB -0.008 29.696 29.700 0.007 0.000 0.756 134 E HN 0.557 nan 8.360 nan 0.000 0.477 135 E N -0.558 119.647 120.200 0.008 0.000 2.274 135 E HA -0.054 4.291 4.350 -0.008 0.000 0.194 135 E C 1.109 177.712 176.600 0.004 0.000 0.996 135 E CA 0.530 56.935 56.400 0.009 0.000 0.840 135 E CB 0.253 29.961 29.700 0.013 0.000 0.772 135 E HN 0.373 nan 8.360 nan 0.000 0.491 136 G N 0.931 109.732 108.800 0.001 0.000 2.154 136 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.186 136 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.186 136 G C -0.048 174.848 174.900 -0.007 0.000 1.000 136 G CA -0.401 44.697 45.100 -0.003 0.000 0.664 136 G HN 0.150 nan 8.290 nan 0.000 0.513 137 Q N 1.059 120.855 119.800 -0.006 0.000 2.394 137 Q HA 0.481 4.816 4.340 -0.008 0.000 0.248 137 Q C 1.144 177.132 176.000 -0.021 0.000 0.992 137 Q CA 0.484 56.280 55.803 -0.011 0.000 0.888 137 Q CB 0.965 29.699 28.738 -0.006 0.000 1.257 137 Q HN 0.696 nan 8.270 nan 0.000 0.462 138 S N 0.820 116.504 115.700 -0.027 0.000 2.600 138 S HA 0.023 4.488 4.470 -0.008 0.000 0.265 138 S C 0.921 175.488 174.600 -0.055 0.000 1.325 138 S CA -0.683 57.492 58.200 -0.042 0.000 1.002 138 S CB 0.615 63.791 63.200 -0.041 0.000 0.921 138 S HN 0.659 nan 8.310 nan 0.000 0.554 139 L N 0.988 122.160 121.223 -0.086 0.000 1.990 139 L HA -0.096 4.239 4.340 -0.008 0.000 0.213 139 L C 2.536 179.359 176.870 -0.079 0.000 1.072 139 L CA 2.026 56.802 54.840 -0.108 0.000 0.755 139 L CB -1.181 40.751 42.059 -0.211 0.000 0.889 139 L HN 0.799 nan 8.230 nan 0.000 0.432 140 E N 0.039 120.195 120.200 -0.074 0.000 2.097 140 E HA -0.263 4.082 4.350 -0.008 0.000 0.196 140 E C 2.185 178.765 176.600 -0.034 0.000 1.000 140 E CA 1.549 57.919 56.400 -0.050 0.000 0.804 140 E CB -0.578 29.096 29.700 -0.044 0.000 0.740 140 E HN 0.674 nan 8.360 nan 0.000 0.454 141 A N 0.700 123.502 122.820 -0.030 0.000 1.902 141 A HA -0.131 4.184 4.320 -0.008 0.000 0.217 141 A C 2.628 180.201 177.584 -0.019 0.000 1.181 141 A CA 1.502 53.528 52.037 -0.019 0.000 0.623 141 A CB -0.597 18.395 19.000 -0.015 0.000 0.818 141 A HN 0.148 nan 8.150 nan 0.000 0.443 142 V N 0.078 119.976 119.914 -0.027 0.000 2.358 142 V HA -0.228 3.887 4.120 -0.008 0.000 0.246 142 V C 2.529 178.603 176.094 -0.033 0.000 1.047 142 V CA 1.845 64.127 62.300 -0.030 0.000 1.035 142 V CB -0.729 31.073 31.823 -0.035 0.000 0.658 142 V HN 0.562 nan 8.190 nan 0.000 0.452 143 L N 0.040 121.242 121.223 -0.034 0.000 2.141 143 L HA -0.127 4.208 4.340 -0.008 0.000 0.209 143 L C 2.682 179.540 176.870 -0.020 0.000 1.094 143 L CA 1.366 56.188 54.840 -0.030 0.000 0.763 143 L CB -0.729 41.313 42.059 -0.029 0.000 0.908 143 L HN 0.362 nan 8.230 nan 0.000 0.437 144 A N 0.057 122.868 122.820 -0.016 0.000 1.898 144 A HA -0.237 4.078 4.320 -0.008 0.000 0.216 144 A C 2.204 179.788 177.584 -0.001 0.000 1.181 144 A CA 1.791 53.825 52.037 -0.005 0.000 0.620 144 A CB -0.383 18.615 19.000 -0.003 0.000 0.819 144 A HN 0.388 nan 8.150 nan 0.000 0.442 145 E N 0.286 120.482 120.200 -0.007 0.000 2.106 145 E HA -0.105 4.240 4.350 -0.008 0.000 0.192 145 E C 1.788 178.372 176.600 -0.026 0.000 0.984 145 E CA 1.151 57.548 56.400 -0.005 0.000 0.806 145 E CB -0.430 29.266 29.700 -0.007 0.000 0.750 145 E HN 0.578 nan 8.360 nan 0.000 0.458 146 L N 0.356 121.553 121.223 -0.043 0.000 2.083 146 L HA -0.145 4.190 4.340 -0.008 0.000 0.209 146 L C 2.526 179.380 176.870 -0.028 0.000 1.083 146 L CA 1.521 56.324 54.840 -0.062 0.000 0.752 146 L CB -0.408 41.611 42.059 -0.067 0.000 0.899 146 L HN 0.208 nan 8.230 nan 0.000 0.433 147 E N 0.624 120.820 120.200 -0.006 0.000 2.106 147 E HA -0.243 4.102 4.350 -0.008 0.000 0.192 147 E C 2.223 178.847 176.600 0.040 0.000 0.984 147 E CA 1.217 57.627 56.400 0.016 0.000 0.806 147 E CB -0.072 29.636 29.700 0.014 0.000 0.750 147 E HN 0.196 nan 8.360 nan 0.000 0.458 148 R N -0.082 120.441 120.500 0.039 0.000 2.081 148 R HA -0.086 4.249 4.340 -0.008 0.000 0.235 148 R C 2.334 178.698 176.300 0.107 0.000 1.131 148 R CA 1.515 57.656 56.100 0.069 0.000 0.960 148 R CB -0.318 30.021 30.300 0.066 0.000 0.856 148 R HN 0.283 nan 8.270 nan 0.000 0.436 149 L N 0.203 121.468 121.223 0.069 0.000 2.056 149 L HA -0.143 4.192 4.340 -0.008 0.000 0.207 149 L C 2.889 179.893 176.870 0.224 0.000 1.078 149 L CA 1.375 56.271 54.840 0.094 0.000 0.749 149 L CB -0.599 41.385 42.059 -0.125 0.000 0.901 149 L HN 0.310 nan 8.230 nan 0.000 0.433 150 R N 0.735 121.320 120.500 0.142 0.000 2.091 150 R HA -0.176 4.159 4.340 -0.008 0.000 0.238 150 R C 2.392 178.835 176.300 0.237 0.000 1.136 150 R CA 1.554 57.778 56.100 0.207 0.000 0.959 150 R CB -0.040 30.317 30.300 0.095 0.000 0.856 150 R HN 0.317 nan 8.270 nan 0.000 0.437 151 R N -0.669 119.924 120.500 0.155 0.000 2.119 151 R HA -0.033 4.302 4.340 -0.008 0.000 0.222 151 R C 0.075 176.447 176.300 0.120 0.000 1.088 151 R CA 1.022 57.186 56.100 0.107 0.000 0.984 151 R CB 0.049 30.399 30.300 0.084 0.000 0.884 151 R HN 0.111 nan 8.270 nan 0.000 0.447 152 D N 0.938 121.465 120.400 0.212 0.000 2.408 152 D HA 0.091 4.726 4.640 -0.008 0.000 0.261 152 D C -0.981 175.627 176.300 0.512 0.000 1.190 152 D CA -0.455 53.730 54.000 0.308 0.000 0.910 152 D CB 0.226 41.186 40.800 0.266 0.000 1.097 152 D HN 0.253 nan 8.370 nan 0.000 0.522 153 H N 0.385 119.704 119.070 0.416 0.000 2.960 153 H HA 0.520 5.071 4.556 -0.008 0.000 0.323 153 H C -1.754 173.576 175.328 0.003 0.000 1.326 153 H CA -1.029 55.226 56.048 0.346 0.000 1.124 153 H CB 0.816 30.741 29.762 0.272 0.000 1.853 153 H HN 0.196 nan 8.280 nan 0.000 0.536 154 F N 1.192 120.926 119.950 -0.360 0.000 2.551 154 F HA 0.580 5.102 4.527 -0.007 0.000 0.316 154 F C -1.471 174.037 175.800 -0.486 0.000 1.089 154 F CA -0.675 56.875 58.000 -0.750 0.000 0.915 154 F CB 1.872 39.984 39.000 -1.480 0.000 1.186 154 F HN 0.505 nan 8.300 nan 0.000 0.456 155 V N 6.755 125.819 119.914 -1.417 0.000 2.852 155 V HA 0.682 4.798 4.120 -0.008 0.000 0.300 155 V C -1.900 173.460 176.094 -1.223 0.000 1.205 155 V CA -0.414 61.086 62.300 -1.333 0.000 0.940 155 V CB 1.915 32.916 31.823 -1.369 0.000 1.047 155 V HN 0.864 nan 8.190 nan 0.000 0.429 156 R N 5.467 125.391 120.500 -0.961 0.000 2.651 156 R HA 0.727 5.062 4.340 -0.008 0.000 0.278 156 R C -1.452 174.725 176.300 -0.204 0.000 1.010 156 R CA -0.319 55.459 56.100 -0.537 0.000 0.896 156 R CB 1.995 32.033 30.300 -0.437 0.000 1.211 156 R HN 0.883 nan 8.270 nan 0.000 0.456 157 F N -1.901 117.855 119.950 -0.323 0.000 2.686 157 F HA 0.732 5.254 4.527 -0.009 0.000 0.311 157 F C -0.877 174.742 175.800 -0.302 0.000 1.128 157 F CA -0.918 56.908 58.000 -0.289 0.000 0.946 157 F CB 1.731 40.604 39.000 -0.212 0.000 1.336 157 F HN 0.315 nan 8.300 nan 0.000 0.457 158 S N 0.622 116.086 115.700 -0.393 0.000 2.634 158 S HA 0.945 5.410 4.470 -0.008 0.000 0.296 158 S C -1.326 173.169 174.600 -0.175 0.000 1.104 158 S CA -0.126 57.819 58.200 -0.425 0.000 0.920 158 S CB 1.754 64.614 63.200 -0.567 0.000 1.111 158 S HN 1.643 nan 8.310 nan 0.000 0.493 159 V N 0.221 120.099 119.914 -0.061 0.000 3.114 159 V HA 0.904 5.019 4.120 -0.008 0.000 0.308 159 V C 0.799 176.917 176.094 0.039 0.000 1.168 159 V CA -0.264 62.062 62.300 0.044 0.000 1.015 159 V CB 0.974 32.860 31.823 0.104 0.000 1.050 159 V HN 1.027 nan 8.190 nan 0.000 0.433 160 A N 1.302 124.138 122.820 0.026 0.000 1.968 160 A HA 0.323 4.638 4.320 -0.008 0.000 0.217 160 A C 1.254 178.859 177.584 0.035 0.000 1.169 160 A CA 1.897 53.947 52.037 0.021 0.000 0.638 160 A CB -0.269 18.712 19.000 -0.033 0.000 0.812 160 A HN 1.499 nan 8.150 nan 0.000 0.446 161 T N -2.463 112.126 114.554 0.058 0.000 2.894 161 T HA 0.512 4.857 4.350 -0.008 0.000 0.309 161 T C -0.063 174.733 174.700 0.160 0.000 1.208 161 T CA -0.602 61.566 62.100 0.113 0.000 1.016 161 T CB 0.860 69.826 68.868 0.163 0.000 1.192 161 T HN 0.060 nan 8.240 nan 0.000 0.491 162 L N 2.135 123.452 121.223 0.156 0.000 2.592 162 L HA 0.274 4.609 4.340 -0.008 0.000 0.227 162 L C 2.185 179.178 176.870 0.205 0.000 1.127 162 L CA 0.191 55.135 54.840 0.173 0.000 0.884 162 L CB -0.099 42.045 42.059 0.140 0.000 1.065 162 L HN 0.665 nan 8.230 nan 0.000 0.457 163 E N 0.907 121.249 120.200 0.237 0.000 2.110 163 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 163 E C 1.831 178.577 176.600 0.244 0.000 0.988 163 E CA 1.769 58.287 56.400 0.196 0.000 0.804 163 E CB -0.081 29.727 29.700 0.181 0.000 0.745 163 E HN 0.353 nan 8.360 nan 0.000 0.458 164 F N -0.112 120.000 119.950 0.270 0.000 2.206 164 F HA 0.005 4.530 4.527 -0.003 0.000 0.298 164 F C 2.032 177.969 175.800 0.228 0.000 1.090 164 F CA 0.712 58.904 58.000 0.321 0.000 1.323 164 F CB -0.320 38.815 39.000 0.225 0.000 1.028 164 F HN 0.032 nan 8.300 nan 0.000 0.492 165 L N -0.041 121.409 121.223 0.378 0.000 2.056 165 L HA -0.226 4.109 4.340 -0.008 0.000 0.207 165 L C 2.574 179.564 176.870 0.200 0.000 1.078 165 L CA 1.478 56.490 54.840 0.286 0.000 0.749 165 L CB -0.581 41.623 42.059 0.242 0.000 0.901 165 L HN 0.082 nan 8.230 nan 0.000 0.433 166 K N 0.276 120.766 120.400 0.150 0.000 2.026 166 K HA -0.185 4.130 4.320 -0.008 0.000 0.208 166 K C 2.292 178.914 176.600 0.036 0.000 1.048 166 K CA 1.376 57.708 56.287 0.076 0.000 0.929 166 K CB 0.011 32.538 32.500 0.045 0.000 0.713 166 K HN 0.195 nan 8.250 nan 0.000 0.439 167 R N -0.646 119.851 120.500 -0.004 0.000 2.115 167 R HA -0.041 4.294 4.340 -0.008 0.000 0.226 167 R C 2.325 178.636 176.300 0.018 0.000 1.100 167 R CA 1.203 57.251 56.100 -0.087 0.000 0.980 167 R CB -0.224 29.871 30.300 -0.342 0.000 0.875 167 R HN 0.359 nan 8.270 nan 0.000 0.445 168 G N -0.634 108.244 108.800 0.131 0.000 2.712 168 G HA2 0.066 4.021 3.960 -0.008 0.000 0.212 168 G HA3 0.066 4.021 3.960 -0.008 0.000 0.212 168 G C 0.943 175.992 174.900 0.249 0.000 1.142 168 G CA 0.572 45.817 45.100 0.241 0.000 0.789 168 G HN 0.472 nan 8.290 nan 0.000 0.535 169 G N -0.377 108.520 108.800 0.162 0.000 2.176 169 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.253 169 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.253 169 G C 1.030 175.986 174.900 0.093 0.000 0.979 169 G CA 0.501 45.664 45.100 0.105 0.000 0.641 169 G HN 0.473 nan 8.290 nan 0.000 0.530 170 R N -0.204 120.373 120.500 0.129 0.000 2.427 170 R HA 0.520 4.855 4.340 -0.008 0.000 0.262 170 R C 2.108 178.465 176.300 0.095 0.000 0.943 170 R CA 0.232 56.379 56.100 0.078 0.000 1.081 170 R CB -0.353 29.965 30.300 0.029 0.000 1.166 170 R HN 0.562 nan 8.270 nan 0.000 0.534 171 I N -0.225 120.405 120.570 0.101 0.000 2.423 171 I HA -0.169 3.996 4.170 -0.008 0.000 0.254 171 I C 1.241 177.380 176.117 0.036 0.000 1.151 171 I CA 1.216 62.567 61.300 0.085 0.000 1.421 171 I CB -0.235 37.809 38.000 0.074 0.000 1.079 171 I HN 0.429 nan 8.210 nan 0.000 0.431 172 G N 0.198 109.011 108.800 0.021 0.000 2.652 172 G HA2 -0.426 3.529 3.960 -0.008 0.000 0.318 172 G HA3 -0.426 3.529 3.960 -0.008 0.000 0.318 172 G C 0.921 175.793 174.900 -0.047 0.000 1.295 172 G CA 0.247 45.342 45.100 -0.008 0.000 0.999 172 G HN 0.542 nan 8.290 nan 0.000 0.548 173 G N 0.135 108.887 108.800 -0.079 0.000 2.559 173 G HA2 0.316 4.271 3.960 -0.008 0.000 0.216 173 G HA3 0.316 4.271 3.960 -0.008 0.000 0.216 173 G C 1.842 176.597 174.900 -0.243 0.000 1.126 173 G CA 1.992 47.007 45.100 -0.142 0.000 0.778 173 G HN 1.778 nan 8.290 nan 0.000 0.543 174 A N 0.085 122.780 122.820 -0.208 0.000 2.216 174 A HA 0.050 4.365 4.320 -0.008 0.000 0.214 174 A C 2.087 179.564 177.584 -0.179 0.000 1.160 174 A CA 1.597 53.467 52.037 -0.279 0.000 0.725 174 A CB -0.251 18.688 19.000 -0.103 0.000 0.784 174 A HN 0.448 nan 8.150 nan 0.000 0.472 175 Q N -0.137 119.595 119.800 -0.114 0.000 2.226 175 Q HA -0.059 4.276 4.340 -0.008 0.000 0.204 175 Q C 1.893 177.861 176.000 -0.052 0.000 0.975 175 Q CA 1.470 57.245 55.803 -0.047 0.000 0.866 175 Q CB -0.427 28.291 28.738 -0.034 0.000 0.915 175 Q HN 0.607 nan 8.270 nan 0.000 0.440 176 A N -0.567 122.163 122.820 -0.150 0.000 2.070 176 A HA -0.114 4.202 4.320 -0.008 0.000 0.220 176 A C 1.209 178.829 177.584 0.060 0.000 1.159 176 A CA 0.917 52.890 52.037 -0.107 0.000 0.656 176 A CB -0.496 18.374 19.000 -0.216 0.000 0.800 176 A HN 0.472 nan 8.150 nan 0.000 0.453 177 F N -0.484 119.456 119.950 -0.016 0.000 2.664 177 F HA 0.196 4.718 4.527 -0.009 0.000 0.296 177 F C 1.820 177.616 175.800 -0.007 0.000 1.125 177 F CA -0.622 57.369 58.000 -0.016 0.000 1.444 177 F CB -0.743 38.240 39.000 -0.028 0.000 1.114 177 F HN 0.100 nan 8.300 nan 0.000 0.576 178 L N -0.423 120.903 121.223 0.171 0.000 1.971 178 L HA -0.175 4.160 4.340 -0.008 0.000 0.215 178 L C 2.267 179.185 176.870 0.080 0.000 1.072 178 L CA 1.809 56.711 54.840 0.103 0.000 0.758 178 L CB -1.178 40.919 42.059 0.062 0.000 0.889 178 L HN 0.223 nan 8.230 nan 0.000 0.433 179 G N -2.150 106.693 108.800 0.072 0.000 3.383 179 G HA2 0.114 4.069 3.960 -0.008 0.000 0.251 179 G HA3 0.114 4.069 3.960 -0.008 0.000 0.251 179 G C 0.919 175.854 174.900 0.058 0.000 1.203 179 G CA 0.711 45.843 45.100 0.053 0.000 0.852 179 G HN 0.469 nan 8.290 nan 0.000 0.531 180 T N -4.026 110.577 114.554 0.081 0.000 3.191 180 T HA 0.071 4.416 4.350 -0.008 0.000 0.285 180 T C 1.543 176.254 174.700 0.018 0.000 0.887 180 T CA -0.066 62.075 62.100 0.069 0.000 0.881 180 T CB -0.139 68.798 68.868 0.116 0.000 1.217 180 T HN 0.001 nan 8.240 nan 0.000 0.591 181 L N 1.589 122.820 121.223 0.014 0.000 2.270 181 L HA 0.481 4.816 4.340 -0.008 0.000 0.210 181 L C 1.180 178.006 176.870 -0.073 0.000 1.104 181 L CA 0.918 55.704 54.840 -0.090 0.000 0.804 181 L CB -0.824 41.203 42.059 -0.053 0.000 0.937 181 L HN 0.499 nan 8.230 nan 0.000 0.450 182 L N -1.351 119.856 121.223 -0.026 0.000 6.032 182 L HA -0.497 3.838 4.340 -0.008 0.000 0.053 182 L C 1.068 177.923 176.870 -0.024 0.000 2.286 182 L CA 1.514 56.342 54.840 -0.020 0.000 1.682 182 L CB -1.356 40.690 42.059 -0.022 0.000 2.737 182 L HN 0.285 nan 8.230 nan 0.000 0.986 183 N N 0.103 118.787 118.700 -0.027 0.000 2.336 183 N HA 0.283 5.018 4.740 -0.008 0.000 0.189 183 N C 0.111 175.599 175.510 -0.037 0.000 1.113 183 N CA 0.306 53.342 53.050 -0.023 0.000 0.858 183 N CB -0.072 38.407 38.487 -0.014 0.000 0.970 183 N HN 0.226 nan 8.380 nan 0.000 0.471 184 L N 1.012 122.195 121.223 -0.066 0.000 2.472 184 L HA 0.137 4.472 4.340 -0.008 0.000 0.260 184 L C 0.676 177.486 176.870 -0.099 0.000 1.209 184 L CA -0.258 54.529 54.840 -0.090 0.000 0.817 184 L CB 0.427 42.399 42.059 -0.145 0.000 1.106 184 L HN -0.245 nan 8.230 nan 0.000 0.479 185 K N 2.439 122.785 120.400 -0.089 0.000 2.227 185 K HA 0.376 4.691 4.320 -0.008 0.000 0.280 185 K C -2.394 174.119 176.600 -0.145 0.000 1.041 185 K CA -1.981 54.264 56.287 -0.070 0.000 0.905 185 K CB 1.023 33.520 32.500 -0.004 0.000 1.068 185 K HN 0.237 nan 8.250 nan 0.000 0.470 186 P HA 0.218 nan 4.420 nan 0.000 0.284 186 P C -0.586 176.626 177.300 -0.146 0.000 1.253 186 P CA -0.553 62.431 63.100 -0.193 0.000 0.800 186 P CB 1.137 32.803 31.700 -0.057 0.000 0.961 187 V N 4.609 124.464 119.914 -0.098 0.000 2.409 187 V HA 0.391 4.506 4.120 -0.008 0.000 0.291 187 V C 0.479 176.464 176.094 -0.181 0.000 1.020 187 V CA -0.503 61.702 62.300 -0.159 0.000 0.848 187 V CB 1.301 33.074 31.823 -0.084 0.000 0.990 187 V HN 0.424 nan 8.190 nan 0.000 0.430 188 L N 3.466 124.381 121.223 -0.512 0.000 2.279 188 L HA 0.871 5.206 4.340 -0.008 0.000 0.262 188 L C 0.078 176.607 176.870 -0.568 0.000 1.019 188 L CA -0.369 54.089 54.840 -0.637 0.000 0.823 188 L CB 2.448 43.825 42.059 -1.137 0.000 1.358 188 L HN 0.681 nan 8.230 nan 0.000 0.432 189 T N -0.053 114.317 114.554 -0.308 0.000 2.647 189 T HA 0.735 5.080 4.350 -0.008 0.000 0.295 189 T C -1.974 172.715 174.700 -0.019 0.000 1.126 189 T CA -0.348 61.648 62.100 -0.173 0.000 1.040 189 T CB 1.448 70.156 68.868 -0.265 0.000 1.472 189 T HN 0.270 nan 8.240 nan 0.000 0.500 190 L N 1.777 122.968 121.223 -0.052 0.000 2.401 190 L HA 0.722 5.057 4.340 -0.008 0.000 0.266 190 L C -0.869 175.980 176.870 -0.036 0.000 0.991 190 L CA -0.668 54.178 54.840 0.010 0.000 0.818 190 L CB 2.203 44.316 42.059 0.089 0.000 1.321 190 L HN 0.415 nan 8.230 nan 0.000 0.413 191 K N 2.639 123.026 120.400 -0.021 0.000 2.482 191 K HA 0.403 4.718 4.320 -0.008 0.000 0.251 191 K C -0.475 176.123 176.600 -0.002 0.000 0.936 191 K CA -0.627 55.641 56.287 -0.031 0.000 0.791 191 K CB 2.136 34.611 32.500 -0.042 0.000 1.213 191 K HN 0.524 nan 8.250 nan 0.000 0.428 192 E N 0.798 121.002 120.200 0.007 0.000 2.660 192 E HA -0.243 4.102 4.350 -0.008 0.000 0.260 192 E C 0.587 177.207 176.600 0.034 0.000 1.122 192 E CA 1.393 57.806 56.400 0.022 0.000 0.755 192 E CB -1.473 28.233 29.700 0.010 0.000 1.345 192 E HN 1.144 nan 8.360 nan 0.000 0.421 193 G N 0.079 108.912 108.800 0.054 0.000 2.159 193 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.256 193 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.256 193 G C 0.208 175.133 174.900 0.041 0.000 0.977 193 G CA 0.609 45.743 45.100 0.057 0.000 0.652 193 G HN 0.434 nan 8.290 nan 0.000 0.531 194 R N 0.042 120.561 120.500 0.032 0.000 2.670 194 R HA 0.624 4.959 4.340 -0.008 0.000 0.289 194 R C 0.106 176.422 176.300 0.028 0.000 0.965 194 R CA -0.673 55.441 56.100 0.024 0.000 0.899 194 R CB 1.673 31.977 30.300 0.007 0.000 1.173 194 R HN 0.080 nan 8.270 nan 0.000 0.456 195 V N 4.168 124.109 119.914 0.045 0.000 2.655 195 V HA 0.110 4.225 4.120 -0.008 0.000 0.300 195 V C 0.099 176.183 176.094 -0.017 0.000 1.044 195 V CA 0.533 62.870 62.300 0.063 0.000 1.095 195 V CB 1.052 32.947 31.823 0.120 0.000 0.952 195 V HN 0.772 nan 8.190 nan 0.000 0.485 196 E N 1.898 122.061 120.200 -0.061 0.000 2.393 196 E HA 0.661 5.006 4.350 -0.008 0.000 0.273 196 E C -0.419 176.056 176.600 -0.208 0.000 0.918 196 E CA -0.766 55.555 56.400 -0.131 0.000 0.773 196 E CB 2.272 31.910 29.700 -0.105 0.000 1.275 196 E HN 0.700 nan 8.360 nan 0.000 0.451 197 A N 0.546 123.182 122.820 -0.307 0.000 2.371 197 A HA 0.591 4.906 4.320 -0.008 0.000 0.257 197 A C 0.185 177.677 177.584 -0.153 0.000 1.089 197 A CA 0.410 52.202 52.037 -0.408 0.000 0.794 197 A CB 0.315 18.748 19.000 -0.946 0.000 1.029 197 A HN 0.542 nan 8.150 nan 0.000 0.488 198 A N 1.548 124.365 122.820 -0.006 0.000 2.676 198 A HA 0.628 4.944 4.320 -0.008 0.000 0.258 198 A C 0.621 178.259 177.584 0.090 0.000 0.898 198 A CA 0.622 52.664 52.037 0.009 0.000 1.087 198 A CB -0.516 18.430 19.000 -0.090 0.000 1.214 198 A HN 2.812 nan 8.150 nan 0.000 0.474 199 G N -0.126 108.821 108.800 0.245 0.000 2.555 199 G HA2 0.172 4.127 3.960 -0.008 0.000 0.686 199 G HA3 0.172 4.127 3.960 -0.008 0.000 0.686 199 G C -0.940 173.931 174.900 -0.048 0.000 1.275 199 G CA -0.882 44.295 45.100 0.129 0.000 0.871 199 G HN 0.667 nan 8.290 nan 0.000 0.603 200 R N -0.731 119.674 120.500 -0.158 0.000 2.698 200 R HA 0.812 5.147 4.340 -0.008 0.000 0.275 200 R C -0.315 175.903 176.300 -0.136 0.000 1.001 200 R CA -0.201 55.731 56.100 -0.280 0.000 0.896 200 R CB 2.243 32.259 30.300 -0.473 0.000 1.218 200 R HN 1.718 nan 8.270 nan 0.000 0.462 201 A N 1.537 124.291 122.820 -0.109 0.000 2.515 201 A HA 0.522 4.837 4.320 -0.008 0.000 0.298 201 A C -1.209 176.350 177.584 -0.042 0.000 1.059 201 A CA -0.777 51.230 52.037 -0.050 0.000 0.698 201 A CB 1.726 20.720 19.000 -0.010 0.000 1.289 201 A HN 0.710 nan 8.150 nan 0.000 0.404 202 R N 1.497 121.981 120.500 -0.026 0.000 2.248 202 R HA 0.473 4.808 4.340 -0.008 0.000 0.337 202 R C 0.440 176.739 176.300 -0.001 0.000 1.085 202 R CA 1.314 57.403 56.100 -0.018 0.000 0.934 202 R CB -0.209 30.083 30.300 -0.014 0.000 1.034 202 R HN 2.215 nan 8.270 nan 0.000 0.465 203 G N 2.634 111.436 108.800 0.003 0.000 2.692 203 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.686 203 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.686 203 G C 0.222 175.145 174.900 0.038 0.000 1.243 203 G CA -0.105 45.005 45.100 0.016 0.000 0.782 203 G HN 0.721 nan 8.290 nan 0.000 0.625 204 E N 0.472 120.699 120.200 0.046 0.000 2.118 204 E HA -0.205 4.140 4.350 -0.008 0.000 0.195 204 E C 2.282 178.929 176.600 0.079 0.000 0.992 204 E CA 1.614 58.061 56.400 0.078 0.000 0.804 204 E CB -0.089 29.631 29.700 0.034 0.000 0.741 204 E HN 0.576 nan 8.360 nan 0.000 0.458 205 K N 0.721 121.146 120.400 0.042 0.000 2.032 205 K HA -0.190 4.125 4.320 -0.008 0.000 0.209 205 K C 2.121 178.757 176.600 0.059 0.000 1.048 205 K CA 1.730 58.042 56.287 0.042 0.000 0.927 205 K CB 0.042 32.556 32.500 0.022 0.000 0.712 205 K HN -0.020 nan 8.250 nan 0.000 0.441 206 K N -0.077 120.352 120.400 0.049 0.000 2.147 206 K HA -0.096 4.219 4.320 -0.008 0.000 0.205 206 K C 2.112 178.751 176.600 0.065 0.000 1.049 206 K CA 1.038 57.353 56.287 0.048 0.000 0.936 206 K CB -0.101 32.416 32.500 0.029 0.000 0.722 206 K HN 0.229 nan 8.250 nan 0.000 0.446 207 A N 1.761 124.627 122.820 0.077 0.000 1.902 207 A HA -0.187 4.128 4.320 -0.008 0.000 0.217 207 A C 2.027 179.699 177.584 0.146 0.000 1.181 207 A CA 1.312 53.407 52.037 0.096 0.000 0.623 207 A CB -0.366 18.708 19.000 0.123 0.000 0.818 207 A HN 0.212 nan 8.150 nan 0.000 0.443 208 R N -0.314 120.293 120.500 0.178 0.000 2.096 208 R HA -0.122 4.213 4.340 -0.008 0.000 0.235 208 R C 2.035 178.440 176.300 0.175 0.000 1.127 208 R CA 1.481 57.707 56.100 0.210 0.000 0.968 208 R CB -0.341 30.064 30.300 0.174 0.000 0.861 208 R HN 0.700 nan 8.270 nan 0.000 0.440 209 E N 0.495 120.772 120.200 0.129 0.000 2.110 209 E HA -0.221 4.124 4.350 -0.008 0.000 0.193 209 E C 1.847 178.526 176.600 0.132 0.000 0.988 209 E CA 1.094 57.565 56.400 0.117 0.000 0.804 209 E CB 0.006 29.756 29.700 0.083 0.000 0.745 209 E HN 0.202 nan 8.360 nan 0.000 0.458 210 E N 1.234 121.505 120.200 0.119 0.000 2.204 210 E HA -0.114 4.231 4.350 -0.008 0.000 0.194 210 E C 1.698 178.394 176.600 0.161 0.000 0.989 210 E CA 0.805 57.275 56.400 0.116 0.000 0.824 210 E CB -0.106 29.640 29.700 0.077 0.000 0.756 210 E HN 0.281 nan 8.360 nan 0.000 0.477 211 I N -0.276 120.410 120.570 0.193 0.000 2.406 211 I HA -0.123 4.042 4.170 -0.008 0.000 0.249 211 I C 2.009 178.350 176.117 0.374 0.000 1.122 211 I CA 0.338 61.797 61.300 0.265 0.000 1.431 211 I CB -0.019 38.151 38.000 0.282 0.000 1.087 211 I HN 0.179 nan 8.210 nan 0.000 0.424 212 L N 1.031 122.442 121.223 0.313 0.000 2.217 212 L HA -0.136 4.199 4.340 -0.008 0.000 0.211 212 L C 2.375 179.420 176.870 0.293 0.000 1.107 212 L CA 1.648 56.691 54.840 0.338 0.000 0.783 212 L CB -0.533 41.676 42.059 0.249 0.000 0.919 212 L HN 0.067 nan 8.230 nan 0.000 0.442 213 K N -0.463 120.071 120.400 0.223 0.000 2.026 213 K HA -0.165 4.150 4.320 -0.008 0.000 0.208 213 K C 1.989 178.710 176.600 0.201 0.000 1.048 213 K CA 1.372 57.763 56.287 0.174 0.000 0.929 213 K CB -0.220 32.361 32.500 0.134 0.000 0.713 213 K HN 0.379 nan 8.250 nan 0.000 0.439 214 A N 0.746 123.726 122.820 0.267 0.000 1.902 214 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 214 A C 1.997 179.801 177.584 0.367 0.000 1.181 214 A CA 1.304 53.547 52.037 0.344 0.000 0.623 214 A CB -0.812 18.436 19.000 0.414 0.000 0.818 214 A HN 0.529 nan 8.150 nan 0.000 0.443 215 F N 0.733 120.727 119.950 0.074 0.000 2.102 215 F HA -0.132 4.390 4.527 -0.008 0.000 0.298 215 F C 2.361 178.144 175.800 -0.029 0.000 1.105 215 F CA 1.755 59.538 58.000 -0.363 0.000 1.239 215 F CB -0.348 38.545 39.000 -0.178 0.000 0.991 215 F HN 0.118 nan 8.300 nan 0.000 0.474 216 R N 0.025 120.512 120.500 -0.021 0.000 2.081 216 R HA -0.135 4.200 4.340 -0.008 0.000 0.235 216 R C 2.465 178.704 176.300 -0.102 0.000 1.131 216 R CA 1.269 57.297 56.100 -0.120 0.000 0.960 216 R CB -0.883 29.427 30.300 0.016 0.000 0.856 216 R HN 0.392 nan 8.270 nan 0.000 0.436 217 A N 0.405 123.232 122.820 0.012 0.000 1.877 217 A HA -0.218 4.097 4.320 -0.008 0.000 0.216 217 A C 1.915 179.514 177.584 0.026 0.000 1.186 217 A CA 1.341 53.399 52.037 0.035 0.000 0.620 217 A CB -0.888 18.173 19.000 0.102 0.000 0.822 217 A HN 0.645 nan 8.150 nan 0.000 0.443 218 W N 0.646 121.883 121.300 -0.106 0.000 2.388 218 W HA -0.012 4.643 4.660 -0.008 0.000 0.294 218 W C 2.200 178.601 176.519 -0.197 0.000 1.212 218 W CA 1.777 59.071 57.345 -0.085 0.000 1.271 218 W CB -0.066 29.400 29.460 0.010 0.000 1.126 218 W HN 0.318 nan 8.180 nan 0.000 0.535 219 A N 0.147 122.743 122.820 -0.374 0.000 2.172 219 A HA -0.078 4.237 4.320 -0.008 0.000 0.216 219 A C 0.821 178.126 177.584 -0.465 0.000 1.154 219 A CA 0.835 52.510 52.037 -0.603 0.000 0.701 219 A CB -0.854 17.747 19.000 -0.664 0.000 0.789 219 A HN 0.282 nan 8.150 nan 0.000 0.465 220 E N -0.575 119.417 120.200 -0.347 0.000 2.568 220 E HA 0.275 4.620 4.350 -0.008 0.000 0.262 220 E C 1.339 177.793 176.600 -0.243 0.000 0.961 220 E CA 1.221 57.479 56.400 -0.237 0.000 0.945 220 E CB -0.193 29.408 29.700 -0.166 0.000 0.924 220 E HN 0.791 nan 8.360 nan 0.000 0.467 221 G N 4.083 112.780 108.800 -0.172 0.000 2.189 221 G HA2 -0.376 3.579 3.960 -0.008 0.000 0.267 221 G HA3 -0.376 3.579 3.960 -0.008 0.000 0.267 221 G C 0.116 174.926 174.900 -0.151 0.000 0.975 221 G CA 0.631 45.645 45.100 -0.143 0.000 0.644 221 G HN 0.544 nan 8.290 nan 0.000 0.537 222 R N -0.034 120.346 120.500 -0.201 0.000 2.357 222 R HA 0.544 4.879 4.340 -0.008 0.000 0.296 222 R C 1.105 177.345 176.300 -0.099 0.000 1.052 222 R CA -0.216 55.781 56.100 -0.172 0.000 0.988 222 R CB 0.900 31.038 30.300 -0.269 0.000 1.025 222 R HN 0.199 nan 8.270 nan 0.000 0.469 223 K N 1.750 122.115 120.400 -0.057 0.000 2.334 223 K HA 0.100 4.415 4.320 -0.008 0.000 0.195 223 K C 0.139 176.732 176.600 -0.011 0.000 1.045 223 K CA 0.689 56.957 56.287 -0.031 0.000 1.004 223 K CB 0.529 33.017 32.500 -0.021 0.000 0.837 223 K HN 0.318 nan 8.250 nan 0.000 0.510 224 R N 0.945 121.444 120.500 -0.003 0.000 2.502 224 R HA 0.431 4.766 4.340 -0.008 0.000 0.298 224 R C -1.138 175.175 176.300 0.021 0.000 1.018 224 R CA -0.301 55.805 56.100 0.011 0.000 0.899 224 R CB 1.690 31.999 30.300 0.015 0.000 1.181 224 R HN -0.050 nan 8.270 nan 0.000 0.444 225 I N 2.481 123.078 120.570 0.045 0.000 2.509 225 I HA 0.482 4.647 4.170 -0.008 0.000 0.293 225 I C -0.165 175.969 176.117 0.028 0.000 1.020 225 I CA -0.927 60.436 61.300 0.105 0.000 1.088 225 I CB 2.210 40.371 38.000 0.268 0.000 1.267 225 I HN 0.336 nan 8.210 nan 0.000 0.430 226 R N 4.244 124.697 120.500 -0.078 0.000 2.437 226 R HA 0.807 5.142 4.340 -0.008 0.000 0.310 226 R C -0.939 175.328 176.300 -0.056 0.000 0.955 226 R CA -0.620 55.389 56.100 -0.151 0.000 0.851 226 R CB 2.169 32.322 30.300 -0.246 0.000 1.161 226 R HN 0.721 nan 8.270 nan 0.000 0.446 227 A N 2.852 125.526 122.820 -0.243 0.000 2.355 227 A HA 0.699 5.014 4.320 -0.008 0.000 0.324 227 A C -1.522 175.702 177.584 -0.600 0.000 1.117 227 A CA -0.586 51.325 52.037 -0.210 0.000 0.785 227 A CB 0.910 19.740 19.000 -0.284 0.000 1.254 227 A HN 0.678 nan 8.150 nan 0.000 0.453 228 Y N 0.479 120.764 120.300 -0.025 0.000 2.329 228 Y HA 0.545 5.090 4.550 -0.008 0.000 0.328 228 Y C -0.903 174.999 175.900 0.003 0.000 0.992 228 Y CA -0.477 57.672 58.100 0.082 0.000 1.151 228 Y CB 1.508 40.056 38.460 0.147 0.000 1.150 228 Y HN 0.565 nan 8.280 nan 0.000 0.450 229 F N 3.845 123.973 119.950 0.296 0.000 2.399 229 F HA 0.720 5.242 4.527 -0.008 0.000 0.334 229 F C -0.308 175.692 175.800 0.333 0.000 1.097 229 F CA -0.826 57.366 58.000 0.319 0.000 1.076 229 F CB 1.096 40.204 39.000 0.181 0.000 1.162 229 F HN 0.186 nan 8.300 nan 0.000 0.495 230 L N 3.309 124.832 121.223 0.500 0.000 2.409 230 L HA 0.611 4.946 4.340 -0.008 0.000 0.262 230 L C -1.268 175.871 176.870 0.448 0.000 0.992 230 L CA -1.063 54.005 54.840 0.379 0.000 0.817 230 L CB 2.292 44.490 42.059 0.231 0.000 1.350 230 L HN 0.678 nan 8.230 nan 0.000 0.411 231 Y N -0.063 120.370 120.300 0.222 0.000 2.670 231 Y HA 0.822 5.367 4.550 -0.008 0.000 0.334 231 Y C -1.033 174.955 175.900 0.146 0.000 1.185 231 Y CA -1.260 56.963 58.100 0.206 0.000 1.053 231 Y CB 1.650 40.223 38.460 0.188 0.000 1.298 231 Y HN 0.473 nan 8.280 nan 0.000 0.459 232 S N 0.601 116.471 115.700 0.284 0.000 2.548 232 S HA 0.894 5.359 4.470 -0.008 0.000 0.276 232 S C -0.101 174.684 174.600 0.309 0.000 1.129 232 S CA -0.160 58.145 58.200 0.176 0.000 0.931 232 S CB 1.232 64.544 63.200 0.186 0.000 1.068 232 S HN 2.565 nan 8.310 nan 0.000 0.480 233 G N 2.540 111.521 108.800 0.302 0.000 2.516 233 G HA2 0.004 3.959 3.960 -0.008 0.000 0.220 233 G HA3 0.004 3.959 3.960 -0.008 0.000 0.220 233 G C -1.230 173.798 174.900 0.214 0.000 1.165 233 G CA -0.011 45.219 45.100 0.215 0.000 1.013 233 G HN 1.319 nan 8.290 nan 0.000 0.590 234 D N 0.836 121.298 120.400 0.103 0.000 2.193 234 D HA 0.407 5.042 4.640 -0.008 0.000 0.249 234 D C 0.751 176.980 176.300 -0.119 0.000 1.034 234 D CA -0.176 53.827 54.000 0.005 0.000 0.902 234 D CB 1.698 42.482 40.800 -0.026 0.000 1.182 234 D HN 0.639 nan 8.370 nan 0.000 0.436 235 E N 0.522 120.534 120.200 -0.313 0.000 2.472 235 E HA -0.127 4.219 4.350 -0.008 0.000 0.200 235 E C 0.537 176.960 176.600 -0.294 0.000 1.046 235 E CA 0.375 56.479 56.400 -0.493 0.000 0.871 235 E CB 0.164 29.546 29.700 -0.530 0.000 0.806 235 E HN 0.436 nan 8.360 nan 0.000 0.533 236 D N 1.132 121.408 120.400 -0.208 0.000 2.116 236 D HA -0.209 4.426 4.640 -0.008 0.000 0.193 236 D C 1.937 178.109 176.300 -0.215 0.000 0.998 236 D CA 1.526 55.417 54.000 -0.181 0.000 0.836 236 D CB -0.311 40.406 40.800 -0.138 0.000 0.951 236 D HN 0.220 nan 8.370 nan 0.000 0.449 237 A N 0.566 123.212 122.820 -0.290 0.000 1.858 237 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 237 A C 2.470 179.819 177.584 -0.392 0.000 1.190 237 A CA 1.582 53.315 52.037 -0.508 0.000 0.617 237 A CB -1.000 17.383 19.000 -1.028 0.000 0.827 237 A HN 0.189 nan 8.150 nan 0.000 0.443 238 V N -0.287 119.501 119.914 -0.209 0.000 2.515 238 V HA -0.135 3.980 4.120 -0.008 0.000 0.250 238 V C 2.810 178.854 176.094 -0.082 0.000 1.058 238 V CA 2.044 64.375 62.300 0.052 0.000 1.064 238 V CB -0.659 31.307 31.823 0.238 0.000 0.675 238 V HN 0.612 nan 8.190 nan 0.000 0.461 239 A N -0.255 122.460 122.820 -0.174 0.000 1.898 239 A HA -0.049 4.266 4.320 -0.008 0.000 0.216 239 A C 2.407 179.875 177.584 -0.193 0.000 1.181 239 A CA 1.969 53.880 52.037 -0.210 0.000 0.620 239 A CB -0.892 17.992 19.000 -0.194 0.000 0.819 239 A HN 0.722 nan 8.150 nan 0.000 0.442 240 A N -0.650 122.078 122.820 -0.153 0.000 1.933 240 A HA -0.008 4.307 4.320 -0.008 0.000 0.218 240 A C 2.117 179.649 177.584 -0.086 0.000 1.175 240 A CA 1.686 53.654 52.037 -0.115 0.000 0.628 240 A CB -0.552 18.387 19.000 -0.101 0.000 0.814 240 A HN 0.615 nan 8.150 nan 0.000 0.444 241 L N -0.143 121.051 121.223 -0.048 0.000 2.056 241 L HA -0.078 4.257 4.340 -0.008 0.000 0.207 241 L C 2.450 179.268 176.870 -0.088 0.000 1.078 241 L CA 2.347 57.221 54.840 0.057 0.000 0.749 241 L CB -0.587 41.640 42.059 0.279 0.000 0.901 241 L HN 0.473 nan 8.230 nan 0.000 0.433 242 R N -1.048 119.228 120.500 -0.373 0.000 2.096 242 R HA -0.184 4.151 4.340 -0.008 0.000 0.235 242 R C 2.240 178.271 176.300 -0.448 0.000 1.127 242 R CA 1.729 57.297 56.100 -0.887 0.000 0.968 242 R CB -0.157 29.379 30.300 -1.274 0.000 0.861 242 R HN 0.537 nan 8.270 nan 0.000 0.440 243 Q N 0.105 119.735 119.800 -0.282 0.000 2.050 243 Q HA -0.169 4.166 4.340 -0.008 0.000 0.202 243 Q C 1.915 177.848 176.000 -0.111 0.000 0.980 243 Q CA 1.922 57.620 55.803 -0.175 0.000 0.840 243 Q CB 0.030 28.688 28.738 -0.133 0.000 0.898 243 Q HN 0.484 nan 8.270 nan 0.000 0.424 244 E N -0.136 120.017 120.200 -0.078 0.000 2.110 244 E HA -0.160 4.186 4.350 -0.008 0.000 0.193 244 E C 2.019 178.617 176.600 -0.003 0.000 0.988 244 E CA 1.210 57.599 56.400 -0.018 0.000 0.804 244 E CB 0.074 29.787 29.700 0.021 0.000 0.745 244 E HN 0.135 nan 8.360 nan 0.000 0.458 245 V N 1.228 121.111 119.914 -0.051 0.000 2.379 245 V HA -0.192 3.923 4.120 -0.008 0.000 0.245 245 V C 2.167 178.260 176.094 -0.001 0.000 1.044 245 V CA 1.246 63.522 62.300 -0.040 0.000 1.036 245 V CB -0.253 31.443 31.823 -0.211 0.000 0.664 245 V HN 0.272 nan 8.190 nan 0.000 0.453 246 L N -0.042 121.143 121.223 -0.064 0.000 2.376 246 L HA -0.002 4.333 4.340 -0.008 0.000 0.219 246 L C 2.158 179.019 176.870 -0.016 0.000 1.133 246 L CA 1.093 55.908 54.840 -0.043 0.000 0.816 246 L CB -0.398 41.604 42.059 -0.095 0.000 0.933 246 L HN 0.365 nan 8.230 nan 0.000 0.449 247 A N -1.072 121.741 122.820 -0.012 0.000 2.348 247 A HA 0.038 4.353 4.320 -0.008 0.000 0.224 247 A C 2.163 179.763 177.584 0.025 0.000 1.227 247 A CA 0.562 52.599 52.037 -0.000 0.000 0.885 247 A CB -0.111 18.882 19.000 -0.012 0.000 0.933 247 A HN 0.373 nan 8.150 nan 0.000 0.506 248 S N -1.315 114.417 115.700 0.053 0.000 2.474 248 S HA 0.258 4.723 4.470 -0.008 0.000 0.235 248 S C 1.618 176.255 174.600 0.062 0.000 0.997 248 S CA 1.280 59.529 58.200 0.080 0.000 0.949 248 S CB -0.398 62.893 63.200 0.152 0.000 0.766 248 S HN 1.821 nan 8.310 nan 0.000 0.517 249 G N 0.544 109.373 108.800 0.049 0.000 2.176 249 G HA2 -0.220 3.736 3.960 -0.008 0.000 0.253 249 G HA3 -0.220 3.736 3.960 -0.008 0.000 0.253 249 G C -0.022 174.898 174.900 0.034 0.000 0.979 249 G CA 0.242 45.361 45.100 0.032 0.000 0.641 249 G HN 0.537 nan 8.290 nan 0.000 0.530 250 L N 1.685 122.946 121.223 0.064 0.000 2.436 250 L HA 0.386 4.721 4.340 -0.008 0.000 0.265 250 L C -1.161 175.747 176.870 0.064 0.000 1.168 250 L CA -1.685 53.189 54.840 0.056 0.000 0.815 250 L CB 0.656 42.773 42.059 0.097 0.000 1.109 250 L HN -0.026 nan 8.230 nan 0.000 0.462 251 P HA 0.089 nan 4.420 nan 0.000 0.225 251 P C -0.660 176.678 177.300 0.064 0.000 1.813 251 P CA -0.090 63.033 63.100 0.038 0.000 1.013 251 P CB 0.010 31.718 31.700 0.012 0.000 1.961 252 V N 3.433 123.399 119.914 0.086 0.000 2.353 252 V HA 0.055 4.170 4.120 -0.008 0.000 0.264 252 V C 1.715 177.829 176.094 0.032 0.000 1.049 252 V CA -0.017 62.337 62.300 0.090 0.000 0.896 252 V CB 0.507 32.399 31.823 0.116 0.000 1.025 252 V HN 0.403 nan 8.190 nan 0.000 0.475 253 E N 3.089 123.298 120.200 0.014 0.000 2.447 253 E HA 0.109 4.454 4.350 -0.008 0.000 0.195 253 E C 0.499 177.086 176.600 -0.023 0.000 1.028 253 E CA -0.004 56.394 56.400 -0.003 0.000 0.876 253 E CB 0.760 30.460 29.700 -0.000 0.000 0.885 253 E HN 0.678 nan 8.360 nan 0.000 0.500 254 E N 0.218 120.388 120.200 -0.050 0.000 2.331 254 E HA 0.564 4.909 4.350 -0.008 0.000 0.275 254 E C -1.732 174.793 176.600 -0.125 0.000 0.895 254 E CA -0.776 55.566 56.400 -0.096 0.000 0.753 254 E CB 2.147 31.774 29.700 -0.122 0.000 1.216 254 E HN 0.111 nan 8.360 nan 0.000 0.434 255 A N 4.410 127.176 122.820 -0.091 0.000 3.474 255 A HA 0.336 4.651 4.320 -0.008 0.000 0.251 255 A C -1.328 176.294 177.584 0.064 0.000 1.062 255 A CA -0.567 51.486 52.037 0.026 0.000 0.945 255 A CB -0.067 18.959 19.000 0.044 0.000 1.296 255 A HN 0.519 nan 8.150 nan 0.000 0.592 256 L N 1.161 122.370 121.223 -0.024 0.000 2.461 256 L HA 0.544 4.880 4.340 -0.008 0.000 0.272 256 L C -0.410 176.609 176.870 0.250 0.000 1.197 256 L CA 0.681 55.573 54.840 0.086 0.000 0.836 256 L CB 1.140 43.265 42.059 0.110 0.000 1.105 256 L HN 0.303 nan 8.230 nan 0.000 0.477 257 V N 4.721 124.771 119.914 0.227 0.000 2.638 257 V HA 0.605 4.720 4.120 -0.008 0.000 0.306 257 V C -0.542 175.732 176.094 0.301 0.000 1.052 257 V CA -0.747 61.736 62.300 0.305 0.000 0.885 257 V CB 1.689 33.636 31.823 0.208 0.000 0.999 257 V HN 0.896 nan 8.190 nan 0.000 0.424 258 N N 1.900 120.808 118.700 0.347 0.000 2.494 258 N HA 0.330 5.065 4.740 -0.008 0.000 0.270 258 N C -1.046 174.534 175.510 0.117 0.000 1.285 258 N CA -0.695 52.517 53.050 0.270 0.000 0.812 258 N CB 2.712 41.317 38.487 0.196 0.000 1.557 258 N HN 0.829 nan 8.380 nan 0.000 0.487 259 E N 1.115 121.274 120.200 -0.067 0.000 2.373 259 E HA 0.279 4.624 4.350 -0.008 0.000 0.263 259 E C -0.249 176.271 176.600 -0.133 0.000 1.073 259 E CA -0.470 55.563 56.400 -0.612 0.000 0.894 259 E CB 0.685 30.105 29.700 -0.467 0.000 1.008 259 E HN 0.459 nan 8.360 nan 0.000 0.420 260 L N 2.418 123.489 121.223 -0.253 0.000 2.467 260 L HA 0.220 4.556 4.340 -0.008 0.000 0.270 260 L C 1.031 177.718 176.870 -0.306 0.000 1.205 260 L CA -0.054 54.721 54.840 -0.109 0.000 0.828 260 L CB 0.520 42.511 42.059 -0.114 0.000 1.101 260 L HN 0.668 nan 8.230 nan 0.000 0.479 261 G N 0.535 109.198 108.800 -0.229 0.000 2.572 261 G HA2 0.341 4.296 3.960 -0.008 0.000 0.261 261 G HA3 0.341 4.296 3.960 -0.008 0.000 0.261 261 G C 0.844 175.406 174.900 -0.563 0.000 1.197 261 G CA 0.102 44.726 45.100 -0.793 0.000 0.870 261 G HN 0.870 nan 8.290 nan 0.000 0.548 262 A N 0.219 122.646 122.820 -0.655 0.000 1.933 262 A HA -0.018 4.297 4.320 -0.008 0.000 0.218 262 A C 2.505 179.954 177.584 -0.226 0.000 1.175 262 A CA 1.852 53.636 52.037 -0.423 0.000 0.628 262 A CB -0.493 18.273 19.000 -0.390 0.000 0.814 262 A HN 0.526 nan 8.150 nan 0.000 0.444 263 V N 0.450 120.276 119.914 -0.147 0.000 2.307 263 V HA -0.221 3.894 4.120 -0.008 0.000 0.245 263 V C 2.432 178.582 176.094 0.093 0.000 1.045 263 V CA 1.712 64.016 62.300 0.007 0.000 1.024 263 V CB -0.553 31.291 31.823 0.036 0.000 0.651 263 V HN 0.516 nan 8.190 nan 0.000 0.449 264 I N 0.640 121.229 120.570 0.032 0.000 2.252 264 I HA -0.178 3.987 4.170 -0.008 0.000 0.245 264 I C 2.690 178.850 176.117 0.072 0.000 1.102 264 I CA 1.898 63.238 61.300 0.066 0.000 1.385 264 I CB -1.582 36.422 38.000 0.006 0.000 1.064 264 I HN 0.314 nan 8.210 nan 0.000 0.414 265 A N 0.199 123.006 122.820 -0.021 0.000 2.019 265 A HA -0.152 4.163 4.320 -0.008 0.000 0.219 265 A C 2.499 180.117 177.584 0.058 0.000 1.164 265 A CA 1.730 53.773 52.037 0.010 0.000 0.644 265 A CB -0.639 18.295 19.000 -0.110 0.000 0.805 265 A HN 0.408 nan 8.150 nan 0.000 0.449 266 S N -1.045 114.657 115.700 0.004 0.000 2.442 266 S HA -0.113 4.353 4.470 -0.008 0.000 0.236 266 S C 1.647 176.268 174.600 0.034 0.000 1.007 266 S CA 1.104 59.313 58.200 0.014 0.000 0.965 266 S CB -0.385 62.765 63.200 -0.083 0.000 0.773 266 S HN 0.764 nan 8.310 nan 0.000 0.504 267 H N 0.000 119.200 119.070 0.217 0.000 2.506 267 H HA 0.096 4.646 4.556 -0.009 0.000 0.289 267 H C 2.604 178.079 175.328 0.245 0.000 1.009 267 H CA 1.700 57.898 56.048 0.251 0.000 1.303 267 H CB -0.293 29.561 29.762 0.155 0.000 1.453 267 H HN 0.539 nan 8.280 nan 0.000 0.526 268 T N -1.535 113.159 114.554 0.233 0.000 2.896 268 T HA 0.277 4.622 4.350 -0.008 0.000 0.263 268 T C 1.292 175.999 174.700 0.012 0.000 1.050 268 T CA 0.759 62.955 62.100 0.160 0.000 1.140 268 T CB 0.184 69.099 68.868 0.078 0.000 0.877 268 T HN 0.572 nan 8.240 nan 0.000 0.457 269 G N 2.025 110.680 108.800 -0.241 0.000 2.685 269 G HA2 0.043 3.998 3.960 -0.008 0.000 0.387 269 G HA3 0.043 3.998 3.960 -0.008 0.000 0.387 269 G C -3.041 171.281 174.900 -0.964 0.000 1.324 269 G CA -0.598 43.869 45.100 -1.054 0.000 0.878 269 G HN 0.516 nan 8.290 nan 0.000 0.527 270 P HA 0.391 nan 4.420 nan 0.000 0.272 270 P C 0.990 178.068 177.300 -0.370 0.000 1.240 270 P CA 1.646 64.081 63.100 -1.108 0.000 0.791 270 P CB 0.559 31.594 31.700 -1.108 0.000 0.978 271 G N 0.451 109.169 108.800 -0.136 0.000 2.249 271 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.273 271 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.273 271 G C 0.107 175.117 174.900 0.183 0.000 1.036 271 G CA 0.228 45.361 45.100 0.055 0.000 0.824 271 G HN 0.660 nan 8.290 nan 0.000 0.504 272 T N 0.187 114.835 114.554 0.157 0.000 2.856 272 T HA 0.628 4.973 4.350 -0.008 0.000 0.292 272 T C -0.217 174.695 174.700 0.355 0.000 0.980 272 T CA 0.696 62.912 62.100 0.194 0.000 1.091 272 T CB 1.091 70.029 68.868 0.117 0.000 0.936 272 T HN 1.002 nan 8.240 nan 0.000 0.503 273 Y N -0.506 119.930 120.300 0.227 0.000 2.592 273 Y HA 0.781 5.327 4.550 -0.008 0.000 0.334 273 Y C -0.231 175.845 175.900 0.294 0.000 1.136 273 Y CA -1.038 57.222 58.100 0.266 0.000 1.042 273 Y CB 1.002 39.605 38.460 0.238 0.000 1.325 273 Y HN 0.986 nan 8.280 nan 0.000 0.457 274 G N 0.954 110.012 108.800 0.429 0.000 2.344 274 G HA2 0.486 4.442 3.960 -0.008 0.000 0.282 274 G HA3 0.486 4.442 3.960 -0.008 0.000 0.282 274 G C -2.074 173.072 174.900 0.409 0.000 1.281 274 G CA -0.337 44.957 45.100 0.324 0.000 0.877 274 G HN 1.521 nan 8.290 nan 0.000 0.494 275 F N -2.042 117.897 119.950 -0.017 0.000 2.703 275 F HA 0.829 5.351 4.527 -0.008 0.000 0.308 275 F C -1.953 173.749 175.800 -0.163 0.000 1.126 275 F CA -1.829 56.051 58.000 -0.200 0.000 0.959 275 F CB 0.904 39.358 39.000 -0.909 0.000 1.297 275 F HN 0.638 nan 8.300 nan 0.000 0.441 276 Y N 1.393 121.711 120.300 0.029 0.000 2.567 276 Y HA 0.886 5.430 4.550 -0.009 0.000 0.333 276 Y C -0.083 175.987 175.900 0.285 0.000 1.106 276 Y CA -0.295 57.822 58.100 0.027 0.000 1.157 276 Y CB 2.199 40.686 38.460 0.045 0.000 1.277 276 Y HN 1.108 nan 8.280 nan 0.000 0.490 277 A N 1.970 125.069 122.820 0.465 0.000 2.605 277 A HA 0.697 5.012 4.320 -0.008 0.000 0.294 277 A C -2.212 175.665 177.584 0.488 0.000 1.062 277 A CA -0.596 51.725 52.037 0.474 0.000 0.682 277 A CB 1.032 20.277 19.000 0.408 0.000 1.278 277 A HN 0.823 nan 8.150 nan 0.000 0.410 278 Y N -0.799 119.797 120.300 0.494 0.000 2.670 278 Y HA 0.850 5.395 4.550 -0.008 0.000 0.334 278 Y C -0.266 175.990 175.900 0.594 0.000 1.185 278 Y CA -0.475 57.985 58.100 0.599 0.000 1.053 278 Y CB 0.893 39.594 38.460 0.400 0.000 1.298 278 Y HN 1.348 nan 8.280 nan 0.000 0.459 279 S N 2.351 118.389 115.700 0.562 0.000 2.634 279 S HA 0.934 5.399 4.470 -0.008 0.000 0.296 279 S C -1.054 173.715 174.600 0.282 0.000 1.104 279 S CA -0.415 57.931 58.200 0.243 0.000 0.920 279 S CB 2.113 65.388 63.200 0.126 0.000 1.111 279 S HN 1.473 nan 8.310 nan 0.000 0.493 280 L N 0.000 121.314 121.223 0.152 0.000 2.949 280 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 280 L CA 0.000 54.940 54.840 0.167 0.000 0.813 280 L CB 0.000 42.194 42.059 0.225 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502