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 1usp_1_A DATA FIRST_RESID 3 DATA SEQUENCE NVYTAEATAT GGRAGTTRSS DDRLNLDLSV PAEXGGDGGP GTNPEQLFAA DATA SEQUENCE GYAACFQGAL GVVSRRQKID VPADSTITAR VGLQKAGLAF ALDVELEGHF DATA SEQUENCE PGLSREQAEG LXHAAHEVCP YSAATRNNVD VRLKVRE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.532 175.510 0.037 0.000 1.280 3 N CA 0.000 53.062 53.050 0.021 0.000 0.885 3 N CB 0.000 38.489 38.487 0.003 0.000 1.341 4 V N 0.520 120.472 119.914 0.063 0.000 3.608 4 V HA 0.460 4.582 4.120 0.004 0.000 0.269 4 V C -0.121 176.078 176.094 0.176 0.000 1.245 4 V CA 0.785 63.138 62.300 0.089 0.000 1.138 4 V CB -0.492 31.375 31.823 0.073 0.000 0.841 4 V HN 0.580 nan 8.190 nan 0.000 0.451 5 Y N -0.588 119.716 120.300 0.005 0.000 2.521 5 Y HA 0.606 5.157 4.550 0.000 0.000 0.326 5 Y C -1.163 174.741 175.900 0.007 0.000 1.176 5 Y CA -0.667 57.437 58.100 0.007 0.000 1.079 5 Y CB 1.543 40.009 38.460 0.010 0.000 1.341 5 Y HN -0.031 nan 8.280 nan 0.000 0.456 6 T N 4.599 118.687 114.554 -0.776 0.000 2.879 6 T HA 0.853 5.205 4.350 0.004 0.000 0.290 6 T C -0.893 173.248 174.700 -0.933 0.000 0.993 6 T CA -0.305 61.400 62.100 -0.658 0.000 0.975 6 T CB 1.230 69.920 68.868 -0.296 0.000 0.981 6 T HN 0.832 nan 8.240 nan 0.000 0.439 7 A N 2.639 125.084 122.820 -0.625 0.000 2.320 7 A HA 0.838 5.160 4.320 0.004 0.000 0.334 7 A C -0.366 177.132 177.584 -0.145 0.000 1.147 7 A CA -0.684 51.167 52.037 -0.309 0.000 0.820 7 A CB 1.098 20.066 19.000 -0.053 0.000 1.218 7 A HN 0.806 nan 8.150 nan 0.000 0.482 8 E N 0.251 120.406 120.200 -0.074 0.000 2.292 8 E HA 0.647 5.000 4.350 0.004 0.000 0.272 8 E C -1.139 175.453 176.600 -0.012 0.000 0.881 8 E CA -0.674 55.700 56.400 -0.044 0.000 0.754 8 E CB 1.993 31.666 29.700 -0.046 0.000 1.201 8 E HN 1.007 nan 8.360 nan 0.000 0.425 9 A N 2.558 125.374 122.820 -0.007 0.000 2.515 9 A HA 0.702 5.025 4.320 0.004 0.000 0.298 9 A C -1.047 176.537 177.584 -0.001 0.000 1.059 9 A CA -0.585 51.454 52.037 0.004 0.000 0.698 9 A CB 2.263 21.272 19.000 0.015 0.000 1.289 9 A HN 0.463 nan 8.150 nan 0.000 0.404 10 T N 1.179 115.734 114.554 0.002 0.000 2.824 10 T HA 0.700 5.052 4.350 0.004 0.000 0.282 10 T C -0.277 174.423 174.700 0.001 0.000 0.993 10 T CA 0.115 62.214 62.100 -0.001 0.000 0.967 10 T CB 1.537 70.403 68.868 -0.002 0.000 0.960 10 T HN 1.380 nan 8.240 nan 0.000 0.441 11 A N 2.609 125.428 122.820 -0.002 0.000 2.342 11 A HA 0.828 5.150 4.320 0.004 0.000 0.323 11 A C 0.463 178.045 177.584 -0.004 0.000 1.125 11 A CA -0.773 51.263 52.037 -0.002 0.000 0.785 11 A CB 0.810 19.808 19.000 -0.003 0.000 1.221 11 A HN 0.834 nan 8.150 nan 0.000 0.463 12 T N -0.274 114.278 114.554 -0.003 0.000 2.923 12 T HA 0.800 5.153 4.350 0.004 0.000 0.281 12 T C 0.477 175.173 174.700 -0.006 0.000 0.995 12 T CA -0.047 62.050 62.100 -0.004 0.000 0.985 12 T CB 1.615 70.481 68.868 -0.003 0.000 1.114 12 T HN 1.193 nan 8.240 nan 0.000 0.548 13 G N -1.966 106.830 108.800 -0.007 0.000 2.820 13 G HA2 0.585 4.548 3.960 0.004 0.000 0.291 13 G HA3 0.585 4.548 3.960 0.004 0.000 0.291 13 G C 0.563 175.459 174.900 -0.007 0.000 1.323 13 G CA -0.707 44.388 45.100 -0.008 0.000 1.055 13 G HN 1.958 nan 8.290 nan 0.000 0.520 14 G N -2.393 106.403 108.800 -0.007 0.000 2.255 14 G HA2 0.354 4.317 3.960 0.004 0.000 0.239 14 G HA3 0.354 4.317 3.960 0.004 0.000 0.239 14 G C 0.992 175.889 174.900 -0.005 0.000 1.083 14 G CA 1.279 46.375 45.100 -0.005 0.000 0.826 14 G HN 2.509 nan 8.290 nan 0.000 0.493 15 R N -1.623 118.873 120.500 -0.006 0.000 1.364 15 R HA -0.026 4.316 4.340 0.004 0.000 0.054 15 R C 2.681 178.979 176.300 -0.003 0.000 0.950 15 R CA 2.759 58.856 56.100 -0.005 0.000 1.972 15 R CB -2.074 28.224 30.300 -0.003 0.000 0.282 15 R HN 2.369 nan 8.270 nan 0.000 0.723 16 A N 2.330 125.148 122.820 -0.003 0.000 2.223 16 A HA 0.533 4.856 4.320 0.004 0.000 0.222 16 A C 1.463 179.046 177.584 -0.002 0.000 1.317 16 A CA 1.051 53.087 52.037 -0.002 0.000 0.985 16 A CB -1.230 nan 19.000 nan 0.000 0.858 16 A HN 2.083 nan 8.150 nan 0.000 0.496 17 G N 0.031 108.829 108.800 -0.003 0.000 2.491 17 G HA2 0.433 4.395 3.960 0.004 0.000 0.242 17 G HA3 0.433 4.395 3.960 0.004 0.000 0.242 17 G C 0.204 175.103 174.900 -0.001 0.000 1.266 17 G CA 0.679 45.777 45.100 -0.004 0.000 0.844 17 G HN 0.689 nan 8.290 nan 0.000 0.571 18 T N -2.261 112.292 114.554 -0.000 0.000 2.896 18 T HA 0.697 5.050 4.350 0.004 0.000 0.297 18 T C -0.569 174.134 174.700 0.004 0.000 1.108 18 T CA -0.809 61.293 62.100 0.003 0.000 1.004 18 T CB 2.314 71.184 68.868 0.004 0.000 1.159 18 T HN 0.629 nan 8.240 nan 0.000 0.499 19 T N 0.798 115.357 114.554 0.008 0.000 2.881 19 T HA 0.662 5.014 4.350 0.004 0.000 0.290 19 T C -1.366 173.342 174.700 0.014 0.000 1.000 19 T CA -0.737 61.370 62.100 0.011 0.000 0.978 19 T CB 0.729 69.606 68.868 0.014 0.000 0.997 19 T HN 0.729 nan 8.240 nan 0.000 0.443 20 R N 2.647 123.155 120.500 0.013 0.000 2.533 20 R HA 0.485 4.828 4.340 0.004 0.000 0.288 20 R C -0.367 175.943 176.300 0.016 0.000 1.039 20 R CA -0.825 55.284 56.100 0.015 0.000 0.909 20 R CB 2.012 32.318 30.300 0.011 0.000 1.195 20 R HN 0.798 nan 8.270 nan 0.000 0.438 21 S N 0.477 116.191 115.700 0.023 0.000 2.592 21 S HA 0.025 4.497 4.470 0.004 0.000 0.271 21 S C 1.327 175.939 174.600 0.020 0.000 1.326 21 S CA -0.292 57.923 58.200 0.025 0.000 1.024 21 S CB 1.587 64.812 63.200 0.041 0.000 0.921 21 S HN 0.713 nan 8.310 nan 0.000 0.527 22 S N 0.345 116.054 115.700 0.014 0.000 2.442 22 S HA -0.159 4.313 4.470 0.004 0.000 0.236 22 S C 0.835 175.445 174.600 0.017 0.000 1.007 22 S CA 1.014 59.220 58.200 0.010 0.000 0.965 22 S CB -0.735 62.465 63.200 -0.001 0.000 0.773 22 S HN 0.925 nan 8.310 nan 0.000 0.504 23 D N -0.351 120.066 120.400 0.028 0.000 2.402 23 D HA 0.172 4.814 4.640 0.004 0.000 0.216 23 D C -0.043 176.274 176.300 0.028 0.000 1.128 23 D CA 0.047 54.067 54.000 0.032 0.000 0.833 23 D CB -0.428 40.402 40.800 0.050 0.000 0.971 23 D HN 0.110 nan 8.370 nan 0.000 0.503 24 D N 0.144 120.559 120.400 0.024 0.000 2.946 24 D HA -0.209 4.433 4.640 0.004 0.000 0.202 24 D C 1.325 177.639 176.300 0.023 0.000 1.068 24 D CA 0.735 54.747 54.000 0.021 0.000 1.011 24 D CB -0.968 39.842 40.800 0.016 0.000 1.105 24 D HN 0.389 nan 8.370 nan 0.000 0.425 25 R N -0.271 120.247 120.500 0.030 0.000 2.115 25 R HA 0.073 4.416 4.340 0.004 0.000 0.230 25 R C 0.961 177.277 176.300 0.028 0.000 1.111 25 R CA 0.743 56.860 56.100 0.029 0.000 0.976 25 R CB 0.204 30.527 30.300 0.038 0.000 0.870 25 R HN 0.212 nan 8.270 nan 0.000 0.445 26 L N 1.286 122.528 121.223 0.031 0.000 2.313 26 L HA 0.298 4.641 4.340 0.004 0.000 0.283 26 L C -0.607 176.276 176.870 0.022 0.000 1.013 26 L CA -0.663 54.194 54.840 0.028 0.000 0.816 26 L CB 1.665 43.745 42.059 0.036 0.000 1.236 26 L HN -0.019 nan 8.230 nan 0.000 0.419 27 N N 4.696 123.407 118.700 0.018 0.000 2.725 27 N HA 0.411 5.153 4.740 0.004 0.000 0.248 27 N C -1.692 173.826 175.510 0.013 0.000 1.402 27 N CA -0.198 52.861 53.050 0.014 0.000 0.766 27 N CB 0.541 39.035 38.487 0.012 0.000 1.223 27 N HN 0.445 nan 8.380 nan 0.000 0.515 28 L N 0.715 121.947 121.223 0.014 0.000 2.346 28 L HA 0.565 4.908 4.340 0.004 0.000 0.276 28 L C -0.004 176.872 176.870 0.010 0.000 1.006 28 L CA -1.028 53.820 54.840 0.013 0.000 0.817 28 L CB 1.723 43.792 42.059 0.018 0.000 1.272 28 L HN 0.201 nan 8.230 nan 0.000 0.421 29 D N 2.724 123.129 120.400 0.008 0.000 2.313 29 D HA 0.516 5.158 4.640 0.004 0.000 0.247 29 D C -0.462 175.842 176.300 0.005 0.000 1.094 29 D CA -0.050 53.953 54.000 0.005 0.000 0.925 29 D CB 2.052 42.854 40.800 0.004 0.000 1.188 29 D HN 0.209 nan 8.370 nan 0.000 0.430 30 L N 0.846 122.070 121.223 0.002 0.000 2.346 30 L HA 0.403 4.746 4.340 0.004 0.000 0.276 30 L C -0.120 176.748 176.870 -0.002 0.000 1.006 30 L CA -0.468 54.372 54.840 0.000 0.000 0.817 30 L CB 1.836 43.893 42.059 -0.003 0.000 1.272 30 L HN 0.163 nan 8.230 nan 0.000 0.421 31 S N 1.071 116.769 115.700 -0.003 0.000 2.541 31 S HA 0.531 5.003 4.470 0.004 0.000 0.280 31 S C -0.586 174.009 174.600 -0.009 0.000 1.112 31 S CA -0.634 57.563 58.200 -0.005 0.000 0.925 31 S CB 2.386 65.585 63.200 -0.002 0.000 1.067 31 S HN 0.217 nan 8.310 nan 0.000 0.479 32 V N 4.053 123.961 119.914 -0.011 0.000 2.488 32 V HA 0.270 4.393 4.120 0.004 0.000 0.277 32 V C -2.230 173.859 176.094 -0.009 0.000 1.046 32 V CA -1.724 60.566 62.300 -0.015 0.000 0.986 32 V CB 0.432 32.244 31.823 -0.018 0.000 0.989 32 V HN 0.635 nan 8.190 nan 0.000 0.475 33 P HA 0.108 nan 4.420 nan 0.000 0.268 33 P C 0.640 177.941 177.300 0.001 0.000 1.205 33 P CA 0.011 63.110 63.100 -0.002 0.000 0.771 33 P CB 0.754 32.454 31.700 -0.000 0.000 0.858 34 A N 2.727 125.549 122.820 0.003 0.000 1.986 34 A HA -0.198 4.124 4.320 0.004 0.000 0.220 34 A C 0.908 178.496 177.584 0.007 0.000 1.171 34 A CA 1.490 53.529 52.037 0.004 0.000 0.640 34 A CB -0.966 18.036 19.000 0.004 0.000 0.811 34 A HN 0.610 nan 8.150 nan 0.000 0.451 38 G N 0.453 109.254 108.800 0.003 0.000 2.543 38 G HA2 0.452 4.415 3.960 0.004 0.000 0.290 38 G HA3 0.452 4.415 3.960 0.004 0.000 0.290 38 G C 0.709 175.610 174.900 0.000 0.000 1.310 38 G CA 0.404 45.503 45.100 -0.001 0.000 1.025 38 G HN 0.094 nan 8.290 nan 0.000 0.502 39 D N -2.182 118.218 120.400 -0.001 0.000 2.355 39 D HA 0.134 4.776 4.640 0.004 0.000 0.218 39 D C 1.619 177.919 176.300 0.000 0.000 1.004 39 D CA 0.673 54.673 54.000 0.000 0.000 0.880 39 D CB -0.373 40.427 40.800 -0.000 0.000 0.911 39 D HN 1.092 nan 8.370 nan 0.000 0.528 40 G N -0.203 108.597 108.800 0.000 0.000 2.221 40 G HA2 -0.160 3.802 3.960 0.004 0.000 0.265 40 G HA3 -0.160 3.802 3.960 0.004 0.000 0.265 40 G C 0.648 175.548 174.900 0.000 0.000 1.041 40 G CA 0.170 45.271 45.100 0.001 0.000 0.807 40 G HN 0.767 nan 8.290 nan 0.000 0.502 41 G N -0.133 108.667 108.800 -0.000 0.000 2.653 41 G HA2 0.560 4.522 3.960 0.004 0.000 0.265 41 G HA3 0.560 4.522 3.960 0.004 0.000 0.265 41 G C -0.153 174.747 174.900 0.001 0.000 1.237 41 G CA -0.070 45.030 45.100 0.000 0.000 0.946 41 G HN 0.211 nan 8.290 nan 0.000 0.522 42 P HA 0.083 nan 4.420 nan 0.000 0.241 42 P C 1.080 178.382 177.300 0.003 0.000 1.191 42 P CA 0.448 63.549 63.100 0.002 0.000 0.771 42 P CB 0.060 31.761 31.700 0.001 0.000 0.929 43 G N 0.072 108.874 108.800 0.003 0.000 2.594 43 G HA2 0.226 4.188 3.960 0.004 0.000 0.243 43 G HA3 0.226 4.188 3.960 0.004 0.000 0.243 43 G C -0.008 174.895 174.900 0.006 0.000 1.229 43 G CA 0.029 45.131 45.100 0.004 0.000 0.843 43 G HN 0.118 nan 8.290 nan 0.000 0.578 44 T N -0.619 113.941 114.554 0.009 0.000 2.833 44 T HA 0.495 4.848 4.350 0.004 0.000 0.292 44 T C 0.314 175.020 174.700 0.011 0.000 1.031 44 T CA -0.155 61.953 62.100 0.014 0.000 0.937 44 T CB 0.417 69.297 68.868 0.021 0.000 1.256 44 T HN 0.940 nan 8.240 nan 0.000 0.551 45 N N -1.023 117.688 118.700 0.018 0.000 2.825 45 N HA 0.465 5.208 4.740 0.004 0.000 0.253 45 N C -2.692 172.834 175.510 0.026 0.000 1.426 45 N CA -1.372 51.683 53.050 0.009 0.000 0.851 45 N CB 0.956 39.443 38.487 -0.001 0.000 1.470 45 N HN 0.109 nan 8.380 nan 0.000 0.517 46 P HA -0.086 nan 4.420 nan 0.000 0.216 46 P C 0.435 177.785 177.300 0.084 0.000 1.150 46 P CA 1.393 64.513 63.100 0.034 0.000 0.837 46 P CB 0.223 31.909 31.700 -0.023 0.000 0.786 47 E N -0.659 119.574 120.200 0.055 0.000 2.072 47 E HA -0.187 4.165 4.350 0.004 0.000 0.191 47 E C 2.164 178.858 176.600 0.157 0.000 0.985 47 E CA 0.995 57.456 56.400 0.101 0.000 0.801 47 E CB -0.757 28.973 29.700 0.051 0.000 0.750 47 E HN 0.329 nan 8.360 nan 0.000 0.452 48 Q N 0.014 119.875 119.800 0.102 0.000 2.119 48 Q HA -0.098 4.245 4.340 0.004 0.000 0.201 48 Q C 2.012 178.079 176.000 0.111 0.000 0.972 48 Q CA 0.892 56.750 55.803 0.090 0.000 0.847 48 Q CB -0.012 28.758 28.738 0.053 0.000 0.903 48 Q HN 0.286 nan 8.270 nan 0.000 0.433 49 L N -0.483 120.816 121.223 0.127 0.000 2.093 49 L HA -0.151 4.191 4.340 0.004 0.000 0.208 49 L C 2.182 179.178 176.870 0.210 0.000 1.085 49 L CA 0.829 55.751 54.840 0.137 0.000 0.755 49 L CB -0.348 41.785 42.059 0.122 0.000 0.904 49 L HN 0.276 nan 8.230 nan 0.000 0.435 50 F N 0.528 120.552 119.950 0.123 0.000 2.134 50 F HA -0.223 4.306 4.527 0.004 0.000 0.299 50 F C 2.410 178.354 175.800 0.240 0.000 1.097 50 F CA 1.189 59.316 58.000 0.212 0.000 1.264 50 F CB -0.269 38.829 39.000 0.164 0.000 1.001 50 F HN 0.012 nan 8.300 nan 0.000 0.479 51 A N 0.138 123.095 122.820 0.228 0.000 1.877 51 A HA -0.069 4.253 4.320 0.004 0.000 0.216 51 A C 2.412 180.000 177.584 0.007 0.000 1.186 51 A CA 1.830 53.930 52.037 0.104 0.000 0.620 51 A CB -1.551 17.504 19.000 0.092 0.000 0.822 51 A HN 0.437 nan 8.150 nan 0.000 0.443 52 A N -0.612 122.221 122.820 0.022 0.000 1.902 52 A HA 0.127 4.449 4.320 0.004 0.000 0.217 52 A C 2.383 179.929 177.584 -0.062 0.000 1.181 52 A CA 1.957 53.987 52.037 -0.012 0.000 0.623 52 A CB -1.297 17.711 19.000 0.014 0.000 0.818 52 A HN 0.718 nan 8.150 nan 0.000 0.443 53 G N -2.169 106.590 108.800 -0.068 0.000 2.394 53 G HA2 -0.188 3.774 3.960 0.004 0.000 0.215 53 G HA3 -0.188 3.774 3.960 0.004 0.000 0.215 53 G C 1.555 176.042 174.900 -0.688 0.000 1.165 53 G CA 1.114 46.097 45.100 -0.194 0.000 0.784 53 G HN 0.445 nan 8.290 nan 0.000 0.535 54 Y N 1.948 121.743 120.300 -0.843 0.000 2.200 54 Y HA 0.102 4.655 4.550 0.005 0.000 0.290 54 Y C 2.943 178.564 175.900 -0.465 0.000 1.137 54 Y CA 0.464 58.015 58.100 -0.916 0.000 1.163 54 Y CB -0.620 37.496 38.460 -0.573 0.000 0.988 54 Y HN 0.248 nan 8.280 nan 0.000 0.518 55 A N -0.080 122.661 122.820 -0.131 0.000 1.902 55 A HA -0.107 4.216 4.320 0.004 0.000 0.217 55 A C 2.485 180.044 177.584 -0.041 0.000 1.181 55 A CA 1.981 53.958 52.037 -0.100 0.000 0.623 55 A CB -1.304 17.635 19.000 -0.101 0.000 0.818 55 A HN 0.452 nan 8.150 nan 0.000 0.443 56 A N -1.304 121.459 122.820 -0.094 0.000 1.930 56 A HA -0.185 4.137 4.320 0.004 0.000 0.217 56 A C 2.375 179.923 177.584 -0.059 0.000 1.175 56 A CA 1.619 53.613 52.037 -0.071 0.000 0.627 56 A CB -1.339 17.610 19.000 -0.084 0.000 0.815 56 A HN 0.753 nan 8.150 nan 0.000 0.443 57 C N -1.860 117.356 119.300 -0.140 0.000 2.440 57 C HA -0.044 4.419 4.460 0.004 0.000 0.278 57 C C 2.365 177.407 174.990 0.088 0.000 1.295 57 C CA 1.038 60.001 59.018 -0.092 0.000 1.738 57 C CB -1.564 25.975 27.740 -0.336 0.000 1.987 57 C HN 0.584 nan 8.230 nan 0.000 0.492 58 F N 0.997 120.927 119.950 -0.034 0.000 2.186 58 F HA -0.090 4.440 4.527 0.004 0.000 0.299 58 F C 2.657 178.469 175.800 0.019 0.000 1.090 58 F CA 1.589 59.605 58.000 0.027 0.000 1.307 58 F CB -0.529 38.486 39.000 0.025 0.000 1.019 58 F HN 0.285 nan 8.300 nan 0.000 0.489 59 Q N -0.370 119.513 119.800 0.139 0.000 2.079 59 Q HA -0.100 4.243 4.340 0.004 0.000 0.200 59 Q C 2.613 178.626 176.000 0.022 0.000 0.974 59 Q CA 1.437 57.279 55.803 0.066 0.000 0.840 59 Q CB -1.130 27.628 28.738 0.033 0.000 0.898 59 Q HN 0.484 nan 8.270 nan 0.000 0.430 60 G N 0.705 109.508 108.800 0.004 0.000 2.418 60 G HA2 -0.186 3.776 3.960 0.004 0.000 0.217 60 G HA3 -0.186 3.776 3.960 0.004 0.000 0.217 60 G C 1.556 176.438 174.900 -0.029 0.000 1.158 60 G CA 1.127 46.219 45.100 -0.014 0.000 0.771 60 G HN 0.445 nan 8.290 nan 0.000 0.545 61 A N 0.519 123.306 122.820 -0.055 0.000 1.933 61 A HA 0.107 4.429 4.320 0.004 0.000 0.218 61 A C 2.415 179.938 177.584 -0.101 0.000 1.175 61 A CA 1.187 53.158 52.037 -0.109 0.000 0.628 61 A CB -0.371 18.494 19.000 -0.225 0.000 0.814 61 A HN 0.359 nan 8.150 nan 0.000 0.444 62 L N -0.726 120.455 121.223 -0.071 0.000 2.083 62 L HA -0.125 4.217 4.340 0.004 0.000 0.209 62 L C 2.799 179.667 176.870 -0.003 0.000 1.083 62 L CA 0.977 55.808 54.840 -0.014 0.000 0.752 62 L CB -0.691 41.414 42.059 0.078 0.000 0.899 62 L HN 0.494 nan 8.230 nan 0.000 0.433 63 G N -0.517 108.280 108.800 -0.004 0.000 2.418 63 G HA2 -0.198 3.764 3.960 0.004 0.000 0.217 63 G HA3 -0.198 3.764 3.960 0.004 0.000 0.217 63 G C 1.590 176.482 174.900 -0.014 0.000 1.158 63 G CA 0.882 45.979 45.100 -0.005 0.000 0.771 63 G HN 0.184 nan 8.290 nan 0.000 0.545 64 V N 0.382 120.281 119.914 -0.024 0.000 2.343 64 V HA -0.154 3.968 4.120 0.004 0.000 0.247 64 V C 3.014 179.093 176.094 -0.026 0.000 1.051 64 V CA 1.428 63.713 62.300 -0.025 0.000 1.036 64 V CB -0.272 31.533 31.823 -0.031 0.000 0.654 64 V HN 0.242 nan 8.190 nan 0.000 0.451 65 V N 0.909 120.802 119.914 -0.035 0.000 2.427 65 V HA -0.208 3.915 4.120 0.004 0.000 0.248 65 V C 2.679 178.758 176.094 -0.026 0.000 1.051 65 V CA 2.199 64.478 62.300 -0.035 0.000 1.048 65 V CB -0.569 31.224 31.823 -0.050 0.000 0.666 65 V HN 0.779 nan 8.190 nan 0.000 0.456 66 S N 0.342 116.031 115.700 -0.019 0.000 2.368 66 S HA -0.190 4.282 4.470 0.004 0.000 0.224 66 S C 2.053 176.646 174.600 -0.012 0.000 1.029 66 S CA 1.085 59.277 58.200 -0.013 0.000 0.988 66 S CB -0.432 62.767 63.200 -0.002 0.000 0.838 66 S HN 0.559 nan 8.310 nan 0.000 0.462 67 R N 1.163 121.657 120.500 -0.011 0.000 2.066 67 R HA 0.132 4.474 4.340 0.004 0.000 0.232 67 R C 2.844 179.137 176.300 -0.011 0.000 1.131 67 R CA 1.287 57.381 56.100 -0.010 0.000 0.955 67 R CB -0.283 30.012 30.300 -0.009 0.000 0.851 67 R HN 0.411 nan 8.270 nan 0.000 0.432 68 R N 0.664 121.156 120.500 -0.013 0.000 2.092 68 R HA -0.111 4.232 4.340 0.004 0.000 0.231 68 R C 1.734 178.026 176.300 -0.013 0.000 1.119 68 R CA 1.177 57.269 56.100 -0.012 0.000 0.970 68 R CB -0.045 30.247 30.300 -0.014 0.000 0.864 68 R HN 0.408 nan 8.270 nan 0.000 0.440 69 Q N 0.018 119.809 119.800 -0.016 0.000 2.247 69 Q HA 0.032 4.374 4.340 0.004 0.000 0.204 69 Q C -0.349 175.641 176.000 -0.016 0.000 0.872 69 Q CA -0.136 55.657 55.803 -0.017 0.000 0.951 69 Q CB 0.944 29.669 28.738 -0.022 0.000 1.099 69 Q HN -0.047 nan 8.270 nan 0.000 0.501 70 K N -1.573 118.819 120.400 -0.013 0.000 3.012 70 K HA -0.210 4.112 4.320 0.004 0.000 0.259 70 K C -0.032 176.561 176.600 -0.012 0.000 0.989 70 K CA 1.091 57.372 56.287 -0.011 0.000 0.728 70 K CB -3.363 29.131 32.500 -0.010 0.000 1.260 70 K HN 0.514 nan 8.250 nan 0.000 0.480 71 I N -0.963 119.598 120.570 -0.015 0.000 2.793 71 I HA 0.677 4.849 4.170 0.004 0.000 0.313 71 I C 0.233 176.344 176.117 -0.010 0.000 0.998 71 I CA -0.941 60.348 61.300 -0.017 0.000 1.140 71 I CB 0.943 38.926 38.000 -0.028 0.000 1.327 71 I HN 0.267 nan 8.210 nan 0.000 0.491 72 D N 2.752 123.147 120.400 -0.008 0.000 2.471 72 D HA 0.521 5.164 4.640 0.004 0.000 0.245 72 D C -1.133 175.176 176.300 0.016 0.000 1.116 72 D CA -0.002 54.001 54.000 0.005 0.000 0.853 72 D CB 2.120 42.924 40.800 0.006 0.000 1.123 72 D HN 0.393 nan 8.370 nan 0.000 0.540 73 V N 4.557 124.493 119.914 0.037 0.000 2.432 73 V HA 0.107 4.230 4.120 0.004 0.000 0.275 73 V C -1.080 175.072 176.094 0.097 0.000 1.043 73 V CA -1.189 61.162 62.300 0.084 0.000 0.925 73 V CB 1.363 33.257 31.823 0.118 0.000 0.985 73 V HN 0.376 nan 8.190 nan 0.000 0.466 74 P HA -0.195 nan 4.420 nan 0.000 0.216 74 P C 0.416 177.758 177.300 0.069 0.000 1.167 74 P CA 2.035 65.190 63.100 0.093 0.000 0.933 74 P CB -0.026 31.747 31.700 0.123 0.000 0.793 75 A N -3.924 118.940 122.820 0.073 0.000 2.435 75 A HA 0.309 4.631 4.320 0.004 0.000 0.686 75 A C 0.923 178.528 177.584 0.035 0.000 0.138 75 A CA 1.077 53.139 52.037 0.042 0.000 0.024 75 A CB -1.805 17.213 19.000 0.030 0.000 3.974 75 A HN 0.963 nan 8.150 nan 0.000 0.548 76 D N -1.150 119.260 120.400 0.017 0.000 2.837 76 D HA 0.020 4.663 4.640 0.004 0.000 0.195 76 D C 0.822 177.126 176.300 0.008 0.000 1.033 76 D CA 2.483 56.491 54.000 0.012 0.000 1.021 76 D CB -2.399 38.419 40.800 0.029 0.000 1.101 76 D HN 2.346 nan 8.370 nan 0.000 0.431 77 S N -0.154 115.543 115.700 -0.005 0.000 2.562 77 S HA 0.564 5.037 4.470 0.004 0.000 0.281 77 S C 0.280 174.781 174.600 -0.165 0.000 1.333 77 S CA 0.691 58.823 58.200 -0.114 0.000 1.052 77 S CB 1.673 64.831 63.200 -0.071 0.000 0.884 77 S HN 0.706 nan 8.310 nan 0.000 0.506 78 T N 3.354 117.743 114.554 -0.276 0.000 2.916 78 T HA 0.514 4.866 4.350 0.004 0.000 0.298 78 T C -1.185 173.377 174.700 -0.230 0.000 1.031 78 T CA -0.533 61.456 62.100 -0.186 0.000 0.993 78 T CB 0.448 69.238 68.868 -0.131 0.000 1.045 78 T HN 0.335 nan 8.240 nan 0.000 0.454 79 I N 3.696 124.181 120.570 -0.141 0.000 2.418 79 I HA 0.367 4.539 4.170 0.004 0.000 0.287 79 I C 0.119 176.167 176.117 -0.116 0.000 1.008 79 I CA -0.567 60.665 61.300 -0.114 0.000 1.104 79 I CB 1.787 39.772 38.000 -0.025 0.000 1.264 79 I HN 0.549 nan 8.210 nan 0.000 0.438 80 T N 5.497 119.973 114.554 -0.130 0.000 2.770 80 T HA 0.637 4.989 4.350 0.004 0.000 0.283 80 T C 0.156 174.757 174.700 -0.166 0.000 0.988 80 T CA -0.472 61.554 62.100 -0.122 0.000 0.957 80 T CB 1.576 70.386 68.868 -0.096 0.000 0.930 80 T HN 0.684 nan 8.240 nan 0.000 0.443 81 A N 4.168 126.891 122.820 -0.160 0.000 2.290 81 A HA 0.704 5.027 4.320 0.004 0.000 0.310 81 A C 0.071 177.603 177.584 -0.087 0.000 1.202 81 A CA -0.780 51.148 52.037 -0.181 0.000 0.837 81 A CB 0.560 19.445 19.000 -0.191 0.000 1.139 81 A HN 0.804 nan 8.150 nan 0.000 0.509 82 R N 1.616 122.071 120.500 -0.076 0.000 2.360 82 R HA 0.533 4.875 4.340 0.004 0.000 0.318 82 R C -1.526 174.789 176.300 0.025 0.000 0.950 82 R CA -0.442 55.645 56.100 -0.021 0.000 0.837 82 R CB 1.974 32.256 30.300 -0.031 0.000 1.165 82 R HN 0.439 nan 8.270 nan 0.000 0.458 83 V N 2.470 122.428 119.914 0.073 0.000 2.376 83 V HA 0.515 4.637 4.120 0.004 0.000 0.287 83 V C 0.332 176.476 176.094 0.083 0.000 1.015 83 V CA -0.824 61.554 62.300 0.130 0.000 0.834 83 V CB 1.744 33.717 31.823 0.250 0.000 1.001 83 V HN 0.922 nan 8.190 nan 0.000 0.428 84 G N 3.590 112.428 108.800 0.064 0.000 2.388 84 G HA2 0.627 4.589 3.960 0.004 0.000 0.330 84 G HA3 0.627 4.589 3.960 0.004 0.000 0.330 84 G C -1.269 173.659 174.900 0.048 0.000 1.142 84 G CA -0.651 44.478 45.100 0.048 0.000 0.908 84 G HN 0.560 nan 8.290 nan 0.000 0.473 85 L N 1.093 122.346 121.223 0.050 0.000 2.276 85 L HA 0.462 4.804 4.340 0.004 0.000 0.286 85 L C 0.124 177.060 176.870 0.109 0.000 1.061 85 L CA -0.153 54.731 54.840 0.075 0.000 0.807 85 L CB 1.136 43.229 42.059 0.055 0.000 1.177 85 L HN 0.531 nan 8.230 nan 0.000 0.429 86 Q N 4.453 124.330 119.800 0.129 0.000 2.365 86 Q HA 0.428 4.770 4.340 0.004 0.000 0.269 86 Q C -0.966 175.093 176.000 0.099 0.000 1.061 86 Q CA -0.944 54.915 55.803 0.093 0.000 0.816 86 Q CB 2.451 31.218 28.738 0.047 0.000 1.325 86 Q HN 0.490 nan 8.270 nan 0.000 0.446 87 K N 0.926 121.328 120.400 0.003 0.000 2.249 87 K HA 0.498 4.821 4.320 0.004 0.000 0.280 87 K C -0.706 175.789 176.600 -0.176 0.000 1.033 87 K CA -0.201 55.962 56.287 -0.207 0.000 0.946 87 K CB 1.067 33.445 32.500 -0.203 0.000 1.005 87 K HN 0.624 nan 8.250 nan 0.000 0.469 88 A N 2.830 125.499 122.820 -0.251 0.000 3.216 88 A HA 0.512 4.835 4.320 0.004 0.000 0.321 88 A C 0.510 177.993 177.584 -0.168 0.000 1.042 88 A CA 0.061 52.008 52.037 -0.150 0.000 0.838 88 A CB 0.046 18.991 19.000 -0.091 0.000 1.136 88 A HN 0.924 nan 8.150 nan 0.000 0.483 89 G N 0.539 109.243 108.800 -0.162 0.000 2.543 89 G HA2 -0.311 3.651 3.960 0.004 0.000 0.286 89 G HA3 -0.311 3.651 3.960 0.004 0.000 0.286 89 G C 0.864 175.644 174.900 -0.199 0.000 1.153 89 G CA 0.512 45.527 45.100 -0.142 0.000 0.968 89 G HN 0.962 nan 8.290 nan 0.000 0.544 90 L N 1.953 123.081 121.223 -0.158 0.000 2.558 90 L HA 0.543 4.885 4.340 0.004 0.000 0.225 90 L C 1.854 178.605 176.870 -0.198 0.000 1.128 90 L CA 0.680 55.425 54.840 -0.158 0.000 0.868 90 L CB -0.465 41.550 42.059 -0.073 0.000 1.006 90 L HN 0.776 nan 8.230 nan 0.000 0.454 91 A N -0.358 122.337 122.820 -0.210 0.000 2.256 91 A HA 0.709 5.031 4.320 0.004 0.000 0.318 91 A C -0.882 176.491 177.584 -0.351 0.000 1.103 91 A CA -0.246 51.706 52.037 -0.143 0.000 0.860 91 A CB 0.570 19.538 19.000 -0.054 0.000 1.182 91 A HN 0.021 nan 8.150 nan 0.000 0.501 92 F N -1.089 118.846 119.950 -0.025 0.000 2.579 92 F HA 0.710 5.239 4.527 0.004 0.000 0.324 92 F C 0.535 176.313 175.800 -0.037 0.000 1.058 92 F CA -0.001 57.981 58.000 -0.029 0.000 0.944 92 F CB 2.415 41.395 39.000 -0.033 0.000 1.245 92 F HN 0.756 nan 8.300 nan 0.000 0.477 93 A N 1.843 124.758 122.820 0.157 0.000 2.539 93 A HA 0.824 5.146 4.320 0.004 0.000 0.296 93 A C -1.694 175.918 177.584 0.046 0.000 1.073 93 A CA -0.707 51.369 52.037 0.065 0.000 0.700 93 A CB 1.358 20.378 19.000 0.033 0.000 1.296 93 A HN 0.715 nan 8.150 nan 0.000 0.405 94 L N 1.168 122.388 121.223 -0.005 0.000 2.307 94 L HA 0.469 4.811 4.340 0.004 0.000 0.282 94 L C -0.580 176.310 176.870 0.033 0.000 1.051 94 L CA -0.549 54.281 54.840 -0.016 0.000 0.804 94 L CB 1.582 43.564 42.059 -0.129 0.000 1.197 94 L HN 0.846 nan 8.230 nan 0.000 0.431 95 D N 2.223 122.654 120.400 0.050 0.000 2.308 95 D HA 0.527 5.169 4.640 0.004 0.000 0.242 95 D C -1.271 175.074 176.300 0.076 0.000 1.059 95 D CA -0.280 53.754 54.000 0.057 0.000 0.830 95 D CB 1.820 42.644 40.800 0.041 0.000 1.161 95 D HN 0.096 nan 8.370 nan 0.000 0.494 96 V N 4.273 124.234 119.914 0.079 0.000 2.638 96 V HA 0.451 4.574 4.120 0.004 0.000 0.306 96 V C -0.497 175.579 176.094 -0.030 0.000 1.052 96 V CA -0.821 61.520 62.300 0.068 0.000 0.885 96 V CB 1.631 33.559 31.823 0.177 0.000 0.999 96 V HN 0.690 nan 8.190 nan 0.000 0.424 97 E N 5.458 125.606 120.200 -0.086 0.000 2.288 97 E HA 0.809 5.161 4.350 0.004 0.000 0.268 97 E C -1.778 174.675 176.600 -0.245 0.000 0.885 97 E CA -0.985 55.327 56.400 -0.147 0.000 0.767 97 E CB 2.716 32.360 29.700 -0.093 0.000 1.220 97 E HN 0.505 nan 8.360 nan 0.000 0.427 98 L N 1.927 122.959 121.223 -0.319 0.000 2.356 98 L HA 0.484 4.827 4.340 0.004 0.000 0.277 98 L C -0.510 176.209 176.870 -0.252 0.000 0.996 98 L CA -0.688 53.901 54.840 -0.418 0.000 0.822 98 L CB 1.894 43.486 42.059 -0.779 0.000 1.256 98 L HN 0.716 nan 8.230 nan 0.000 0.413 99 E N 2.159 122.252 120.200 -0.180 0.000 2.185 99 E HA 0.548 4.900 4.350 0.004 0.000 0.261 99 E C -0.602 175.962 176.600 -0.059 0.000 0.879 99 E CA -0.549 55.800 56.400 -0.084 0.000 0.756 99 E CB 1.871 31.532 29.700 -0.064 0.000 1.152 99 E HN 0.727 nan 8.360 nan 0.000 0.416 100 G N 2.479 111.290 108.800 0.019 0.000 2.412 100 G HA2 0.331 4.294 3.960 0.004 0.000 0.318 100 G HA3 0.331 4.294 3.960 0.004 0.000 0.318 100 G C -1.353 173.504 174.900 -0.072 0.000 1.146 100 G CA -0.367 44.699 45.100 -0.057 0.000 0.882 100 G HN 0.643 nan 8.290 nan 0.000 0.501 101 H N 0.087 118.869 119.070 -0.478 0.000 2.840 101 H HA 0.550 5.108 4.556 0.004 0.000 0.340 101 H C -1.615 173.412 175.328 -0.502 0.000 1.004 101 H CA -0.819 55.061 56.048 -0.280 0.000 1.288 101 H CB 1.154 30.820 29.762 -0.160 0.000 1.607 101 H HN 0.294 nan 8.280 nan 0.000 0.522 102 F N 6.136 125.916 119.950 -0.283 0.000 2.552 102 F HA 0.325 4.854 4.527 0.003 0.000 0.369 102 F C -2.341 173.348 175.800 -0.184 0.000 1.112 102 F CA -2.397 55.528 58.000 -0.125 0.000 1.129 102 F CB 1.231 40.184 39.000 -0.078 0.000 1.360 102 F HN 0.435 nan 8.300 nan 0.000 0.473 103 P HA 0.138 nan 4.420 nan 0.000 0.261 103 P C 0.931 178.263 177.300 0.053 0.000 1.183 103 P CA 1.081 64.215 63.100 0.057 0.000 0.761 103 P CB 0.666 32.444 31.700 0.130 0.000 0.785 104 G N 2.114 110.931 108.800 0.027 0.000 2.176 104 G HA2 -0.224 3.739 3.960 0.004 0.000 0.253 104 G HA3 -0.224 3.739 3.960 0.004 0.000 0.253 104 G C -0.099 174.809 174.900 0.014 0.000 0.979 104 G CA -0.387 44.728 45.100 0.024 0.000 0.641 104 G HN 0.455 nan 8.290 nan 0.000 0.530 105 L N 1.773 123.003 121.223 0.012 0.000 2.343 105 L HA 0.585 4.927 4.340 0.004 0.000 0.275 105 L C 1.451 178.306 176.870 -0.025 0.000 1.056 105 L CA -0.287 54.545 54.840 -0.013 0.000 0.804 105 L CB 1.608 43.646 42.059 -0.035 0.000 1.203 105 L HN 0.415 nan 8.230 nan 0.000 0.440 106 S N 1.659 117.339 115.700 -0.034 0.000 2.576 106 S HA 0.051 4.523 4.470 0.004 0.000 0.272 106 S C 1.037 175.615 174.600 -0.037 0.000 1.352 106 S CA -0.326 57.856 58.200 -0.030 0.000 1.021 106 S CB 1.012 64.195 63.200 -0.028 0.000 0.887 106 S HN 0.744 nan 8.310 nan 0.000 0.542 107 R N 0.712 121.199 120.500 -0.022 0.000 2.091 107 R HA -0.120 4.222 4.340 0.004 0.000 0.238 107 R C 2.413 178.699 176.300 -0.023 0.000 1.136 107 R CA 1.945 58.038 56.100 -0.013 0.000 0.959 107 R CB -0.780 29.520 30.300 0.001 0.000 0.856 107 R HN 0.757 nan 8.270 nan 0.000 0.437 108 E N 0.173 120.356 120.200 -0.028 0.000 2.110 108 E HA -0.195 4.158 4.350 0.004 0.000 0.193 108 E C 1.981 178.545 176.600 -0.059 0.000 0.988 108 E CA 1.673 58.053 56.400 -0.033 0.000 0.804 108 E CB -0.093 29.588 29.700 -0.031 0.000 0.745 108 E HN 0.601 nan 8.360 nan 0.000 0.458 109 Q N -0.802 118.949 119.800 -0.082 0.000 2.079 109 Q HA -0.036 4.307 4.340 0.004 0.000 0.200 109 Q C 2.440 178.303 176.000 -0.229 0.000 0.974 109 Q CA 1.379 57.106 55.803 -0.128 0.000 0.840 109 Q CB -0.277 28.389 28.738 -0.120 0.000 0.898 109 Q HN 0.480 nan 8.270 nan 0.000 0.430 110 A N 1.159 123.826 122.820 -0.254 0.000 1.898 110 A HA -0.223 4.100 4.320 0.004 0.000 0.216 110 A C 1.802 179.238 177.584 -0.247 0.000 1.181 110 A CA 1.447 53.210 52.037 -0.457 0.000 0.620 110 A CB -0.349 18.565 19.000 -0.144 0.000 0.819 110 A HN 0.320 nan 8.150 nan 0.000 0.442 111 E N -0.629 119.533 120.200 -0.064 0.000 2.072 111 E HA -0.090 4.262 4.350 0.004 0.000 0.191 111 E C 2.188 178.870 176.600 0.136 0.000 0.985 111 E CA 0.651 57.093 56.400 0.071 0.000 0.801 111 E CB -0.416 29.342 29.700 0.097 0.000 0.750 111 E HN 0.597 nan 8.360 nan 0.000 0.452 112 G N 1.980 110.790 108.800 0.017 0.000 2.513 112 G HA2 -0.238 3.724 3.960 0.004 0.000 0.219 112 G HA3 -0.238 3.724 3.960 0.004 0.000 0.219 112 G C 1.002 175.899 174.900 -0.006 0.000 1.160 112 G CA 0.654 45.754 45.100 0.000 0.000 0.767 112 G HN 0.028 nan 8.290 nan 0.000 0.571 116 A N 1.885 124.775 122.820 0.116 0.000 1.877 116 A HA -0.012 4.311 4.320 0.004 0.000 0.216 116 A C 2.399 179.944 177.584 -0.065 0.000 1.186 116 A CA 2.395 54.444 52.037 0.022 0.000 0.620 116 A CB -0.742 18.249 19.000 -0.015 0.000 0.822 116 A HN 0.390 nan 8.150 nan 0.000 0.443 117 A N -1.549 121.160 122.820 -0.185 0.000 1.933 117 A HA -0.223 4.099 4.320 0.004 0.000 0.218 117 A C 2.120 179.395 177.584 -0.516 0.000 1.175 117 A CA 1.687 53.430 52.037 -0.490 0.000 0.628 117 A CB -0.971 17.490 19.000 -0.899 0.000 0.814 117 A HN 0.760 nan 8.150 nan 0.000 0.444 118 H N -0.673 118.218 119.070 -0.299 0.000 2.421 118 H HA -0.128 4.431 4.556 0.005 0.000 0.298 118 H C 2.057 177.443 175.328 0.097 0.000 1.087 118 H CA 1.782 57.894 56.048 0.107 0.000 1.330 118 H CB 0.157 30.076 29.762 0.262 0.000 1.388 118 H HN 0.685 nan 8.280 nan 0.000 0.526 119 E N -0.033 120.195 120.200 0.047 0.000 2.107 119 E HA -0.079 4.273 4.350 0.004 0.000 0.191 119 E C 2.176 178.756 176.600 -0.034 0.000 0.982 119 E CA 0.981 57.388 56.400 0.013 0.000 0.809 119 E CB 0.152 29.882 29.700 0.050 0.000 0.756 119 E HN 0.208 nan 8.360 nan 0.000 0.459 120 V N 0.225 120.104 119.914 -0.059 0.000 2.685 120 V HA -0.027 4.096 4.120 0.004 0.000 0.244 120 V C 1.275 177.345 176.094 -0.040 0.000 1.054 120 V CA 0.645 62.913 62.300 -0.053 0.000 1.076 120 V CB 0.040 31.822 31.823 -0.069 0.000 0.725 120 V HN 0.492 nan 8.190 nan 0.000 0.467 121 C N 4.610 123.878 119.300 -0.053 0.000 2.592 121 C HA 0.084 4.546 4.460 0.004 0.000 0.408 121 C C 0.158 175.189 174.990 0.069 0.000 1.436 121 C CA -0.837 58.201 59.018 0.035 0.000 1.595 121 C CB 0.216 28.064 27.740 0.179 0.000 2.487 121 C HN 0.372 nan 8.230 nan 0.000 0.610 122 P HA -0.128 nan 4.420 nan 0.000 0.220 122 P C 0.920 178.265 177.300 0.074 0.000 1.148 122 P CA 1.680 64.825 63.100 0.074 0.000 0.803 122 P CB -0.085 31.667 31.700 0.086 0.000 0.782 123 Y N 0.926 121.115 120.300 -0.185 0.000 2.242 123 Y HA -0.106 4.446 4.550 0.003 0.000 0.291 123 Y C 2.844 178.563 175.900 -0.302 0.000 1.137 123 Y CA 1.284 59.129 58.100 -0.426 0.000 1.181 123 Y CB -1.208 36.587 38.460 -1.109 0.000 0.989 123 Y HN -0.029 nan 8.280 nan 0.000 0.527 124 S N -0.269 115.474 115.700 0.071 0.000 2.368 124 S HA -0.207 4.265 4.470 0.004 0.000 0.225 124 S C 2.361 176.969 174.600 0.013 0.000 1.030 124 S CA 0.995 59.267 58.200 0.120 0.000 0.999 124 S CB -0.676 62.495 63.200 -0.050 0.000 0.844 124 S HN 0.505 nan 8.310 nan 0.000 0.459 125 A N 1.661 124.477 122.820 -0.005 0.000 1.902 125 A HA 0.063 4.386 4.320 0.004 0.000 0.217 125 A C 2.357 179.947 177.584 0.010 0.000 1.181 125 A CA 1.752 53.787 52.037 -0.003 0.000 0.623 125 A CB -1.095 17.904 19.000 -0.002 0.000 0.818 125 A HN 0.522 nan 8.150 nan 0.000 0.443 126 A N -0.584 122.235 122.820 -0.001 0.000 1.972 126 A HA -0.057 4.266 4.320 0.004 0.000 0.219 126 A C 2.207 179.804 177.584 0.023 0.000 1.169 126 A CA 2.307 54.337 52.037 -0.012 0.000 0.635 126 A CB -0.949 18.009 19.000 -0.069 0.000 0.810 126 A HN 0.822 nan 8.150 nan 0.000 0.446 127 T N -3.560 111.036 114.554 0.069 0.000 3.054 127 T HA 0.269 4.622 4.350 0.004 0.000 0.255 127 T C 0.699 175.472 174.700 0.122 0.000 1.035 127 T CA -0.295 61.874 62.100 0.115 0.000 0.941 127 T CB -0.268 68.734 68.868 0.222 0.000 1.026 127 T HN 0.352 nan 8.240 nan 0.000 0.533 128 R N 2.130 122.689 120.500 0.099 0.000 2.583 128 R HA 0.033 4.375 4.340 0.004 0.000 0.274 128 R C 0.316 176.668 176.300 0.087 0.000 0.998 128 R CA 0.805 56.967 56.100 0.103 0.000 1.081 128 R CB -0.078 30.264 30.300 0.070 0.000 0.940 128 R HN 0.323 nan 8.270 nan 0.000 0.413 129 N N 1.620 120.379 118.700 0.097 0.000 2.929 129 N HA -0.283 4.459 4.740 0.004 0.000 0.234 129 N C -0.207 175.341 175.510 0.062 0.000 0.908 129 N CA 1.665 54.760 53.050 0.074 0.000 0.993 129 N CB -0.909 37.612 38.487 0.057 0.000 1.075 129 N HN 0.672 nan 8.380 nan 0.000 0.603 130 N N 0.246 118.987 118.700 0.068 0.000 2.499 130 N HA 0.119 4.861 4.740 0.004 0.000 0.182 130 N C 0.345 175.892 175.510 0.063 0.000 1.034 130 N CA 0.542 53.624 53.050 0.053 0.000 0.882 130 N CB 0.765 39.276 38.487 0.040 0.000 1.125 130 N HN 0.047 nan 8.380 nan 0.000 0.436 131 V N 2.259 122.230 119.914 0.095 0.000 2.398 131 V HA 0.149 4.271 4.120 0.004 0.000 0.286 131 V C -0.285 175.882 176.094 0.122 0.000 1.026 131 V CA -0.866 61.501 62.300 0.112 0.000 0.868 131 V CB 1.833 33.755 31.823 0.164 0.000 0.982 131 V HN 0.012 nan 8.190 nan 0.000 0.443 132 D N 4.330 124.783 120.400 0.089 0.000 2.608 132 D HA 0.112 4.755 4.640 0.004 0.000 0.224 132 D C 0.133 176.472 176.300 0.065 0.000 1.123 132 D CA 0.084 54.128 54.000 0.073 0.000 1.030 132 D CB 0.147 40.976 40.800 0.048 0.000 1.093 132 D HN 0.268 nan 8.370 nan 0.000 0.497 133 V N 3.316 123.288 119.914 0.096 0.000 2.673 133 V HA 0.079 4.201 4.120 0.004 0.000 0.303 133 V C 1.098 177.169 176.094 -0.038 0.000 1.046 133 V CA 0.156 62.490 62.300 0.057 0.000 1.126 133 V CB 0.567 32.485 31.823 0.158 0.000 0.934 133 V HN 0.268 nan 8.190 nan 0.000 0.487 134 R N 5.106 125.559 120.500 -0.079 0.000 2.295 134 R HA 0.586 4.929 4.340 0.004 0.000 0.324 134 R C -1.123 175.081 176.300 -0.161 0.000 0.968 134 R CA -0.606 55.435 56.100 -0.099 0.000 0.837 134 R CB 1.252 31.514 30.300 -0.063 0.000 1.133 134 R HN 0.578 nan 8.270 nan 0.000 0.450 135 L N 3.859 124.972 121.223 -0.183 0.000 2.282 135 L HA 0.490 4.832 4.340 0.004 0.000 0.288 135 L C 0.013 176.817 176.870 -0.110 0.000 1.033 135 L CA -0.491 54.231 54.840 -0.198 0.000 0.807 135 L CB 1.070 42.951 42.059 -0.297 0.000 1.209 135 L HN 0.432 nan 8.230 nan 0.000 0.423 136 K N 2.787 123.144 120.400 -0.073 0.000 2.435 136 K HA 0.739 5.062 4.320 0.004 0.000 0.251 136 K C -1.475 175.145 176.600 0.033 0.000 0.954 136 K CA -0.882 55.393 56.287 -0.020 0.000 0.820 136 K CB 3.237 35.720 32.500 -0.029 0.000 1.292 136 K HN 0.185 nan 8.250 nan 0.000 0.436 137 V N 2.406 122.356 119.914 0.060 0.000 2.531 137 V HA 0.319 4.441 4.120 0.004 0.000 0.301 137 V C 0.820 176.964 176.094 0.083 0.000 1.034 137 V CA -0.600 61.765 62.300 0.108 0.000 0.865 137 V CB 1.570 33.468 31.823 0.125 0.000 0.995 137 V HN 0.808 nan 8.190 nan 0.000 0.424 138 R N 2.951 123.512 120.500 0.102 0.000 2.146 138 R HA 0.180 4.523 4.340 0.004 0.000 0.206 138 R C 1.134 177.507 176.300 0.122 0.000 1.049 138 R CA 1.110 57.284 56.100 0.123 0.000 1.029 138 R CB 0.038 30.434 30.300 0.159 0.000 0.949 138 R HN 0.933 nan 8.270 nan 0.000 0.471 139 E N 0.000 120.209 120.200 0.015 0.000 2.725 139 E HA 0.000 4.352 4.350 0.004 0.000 0.291 139 E CA 0.000 56.234 56.400 -0.276 0.000 0.976 139 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440