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 3km2_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 2.865 117.423 114.554 0.006 0.000 2.845 2 T HA 0.456 4.806 4.350 -0.001 0.000 0.288 2 T C -0.099 174.605 174.700 0.006 0.000 0.980 2 T CA -0.120 61.984 62.100 0.006 0.000 1.071 2 T CB 0.659 69.530 68.868 0.006 0.000 0.941 2 T HN 0.426 nan 8.240 nan 0.000 0.487 3 K N 3.426 123.830 120.400 0.007 0.000 2.164 3 K HA 0.608 4.928 4.320 -0.001 0.000 0.258 3 K C -0.624 175.980 176.600 0.006 0.000 0.951 3 K CA -0.903 55.387 56.287 0.006 0.000 0.844 3 K CB 2.212 34.716 32.500 0.006 0.000 1.099 3 K HN 0.434 nan 8.250 nan 0.000 0.435 4 K N 0.559 120.962 120.400 0.005 0.000 2.426 4 K HA 0.700 5.019 4.320 -0.001 0.000 0.251 4 K C -1.311 175.291 176.600 0.003 0.000 0.941 4 K CA -0.729 55.561 56.287 0.005 0.000 0.808 4 K CB 2.417 34.920 32.500 0.005 0.000 1.265 4 K HN 0.810 nan 8.250 nan 0.000 0.432 5 A N 1.289 124.112 122.820 0.004 0.000 2.566 5 A HA 0.817 5.136 4.320 -0.001 0.000 0.292 5 A C -1.702 175.886 177.584 0.006 0.000 1.112 5 A CA -0.702 51.336 52.037 0.002 0.000 0.707 5 A CB 1.951 20.949 19.000 -0.003 0.000 1.302 5 A HN 0.415 nan 8.150 nan 0.000 0.409 6 V N -0.591 119.326 119.914 0.004 0.000 3.078 6 V HA 0.911 5.030 4.120 -0.001 0.000 0.311 6 V C -0.778 175.321 176.094 0.008 0.000 1.138 6 V CA 0.106 62.411 62.300 0.009 0.000 1.007 6 V CB 2.084 33.910 31.823 0.006 0.000 1.045 6 V HN 2.144 nan 8.190 nan 0.000 0.432 7 A N 3.948 126.777 122.820 0.015 0.000 2.398 7 A HA 0.817 5.136 4.320 -0.001 0.000 0.301 7 A C -1.436 176.156 177.584 0.014 0.000 1.041 7 A CA -0.484 51.561 52.037 0.012 0.000 0.711 7 A CB 1.951 20.962 19.000 0.018 0.000 1.240 7 A HN 1.039 nan 8.150 nan 0.000 0.420 8 V N 3.421 123.338 119.914 0.004 0.000 2.347 8 V HA 0.325 4.444 4.120 -0.001 0.000 0.280 8 V C -0.704 175.389 176.094 -0.002 0.000 1.021 8 V CA -0.387 61.914 62.300 0.001 0.000 0.847 8 V CB 0.908 32.729 31.823 -0.004 0.000 0.990 8 V HN 0.711 nan 8.190 nan 0.000 0.444 9 L N 6.737 127.961 121.223 0.001 0.000 2.265 9 L HA 0.549 4.888 4.340 -0.001 0.000 0.288 9 L C 0.262 177.123 176.870 -0.016 0.000 1.058 9 L CA 0.475 55.312 54.840 -0.005 0.000 0.809 9 L CB 0.738 42.804 42.059 0.013 0.000 1.179 9 L HN 0.589 nan 8.230 nan 0.000 0.429 10 K N 1.442 121.828 120.400 -0.023 0.000 2.495 10 K HA 0.927 5.246 4.320 -0.001 0.000 0.268 10 K C -0.561 176.021 176.600 -0.030 0.000 1.008 10 K CA -1.076 55.196 56.287 -0.024 0.000 0.882 10 K CB 2.744 35.232 32.500 -0.019 0.000 1.443 10 K HN 0.675 nan 8.250 nan 0.000 0.447 11 G N 0.044 108.828 108.800 -0.026 0.000 2.495 11 G HA2 0.095 4.055 3.960 -0.001 0.000 0.294 11 G HA3 0.095 4.055 3.960 -0.001 0.000 0.294 11 G C -1.089 173.800 174.900 -0.018 0.000 1.397 11 G CA -0.689 44.395 45.100 -0.027 0.000 0.790 11 G HN 0.445 nan 8.290 nan 0.000 0.486 12 N N 0.755 119.447 118.700 -0.014 0.000 2.683 12 N HA 0.173 4.912 4.740 -0.001 0.000 0.256 12 N C 0.615 176.122 175.510 -0.005 0.000 1.270 12 N CA 0.762 53.807 53.050 -0.008 0.000 0.954 12 N CB 0.026 38.510 38.487 -0.005 0.000 1.289 12 N HN 0.684 nan 8.380 nan 0.000 0.508 13 S N -1.254 114.441 115.700 -0.008 0.000 3.629 13 S HA 0.371 4.840 4.470 -0.001 0.000 0.319 13 S C 0.175 174.770 174.600 -0.009 0.000 1.149 13 S CA -0.668 57.529 58.200 -0.005 0.000 1.099 13 S CB 1.166 64.365 63.200 -0.003 0.000 1.433 13 S HN -0.036 nan 8.310 nan 0.000 0.736 14 N N 0.187 118.881 118.700 -0.010 0.000 2.234 14 N HA 0.353 5.092 4.740 -0.001 0.000 0.227 14 N C -0.990 174.506 175.510 -0.023 0.000 1.151 14 N CA 0.090 53.131 53.050 -0.014 0.000 0.865 14 N CB 0.914 39.395 38.487 -0.009 0.000 1.066 14 N HN 0.365 nan 8.380 nan 0.000 0.515 15 V N 1.035 120.932 119.914 -0.029 0.000 2.407 15 V HA 0.338 4.457 4.120 -0.001 0.000 0.278 15 V C 0.206 176.277 176.094 -0.038 0.000 1.037 15 V CA -0.311 61.962 62.300 -0.044 0.000 0.900 15 V CB 1.719 33.508 31.823 -0.055 0.000 0.983 15 V HN 0.060 nan 8.190 nan 0.000 0.459 16 E N 2.008 122.184 120.200 -0.039 0.000 2.393 16 E HA 0.836 5.185 4.350 -0.001 0.000 0.273 16 E C -0.187 176.393 176.600 -0.034 0.000 0.918 16 E CA -0.552 55.830 56.400 -0.031 0.000 0.773 16 E CB 2.677 32.362 29.700 -0.025 0.000 1.275 16 E HN 0.894 nan 8.360 nan 0.000 0.451 17 G N -0.237 108.548 108.800 -0.024 0.000 2.451 17 G HA2 0.473 4.432 3.960 -0.001 0.000 0.292 17 G HA3 0.473 4.432 3.960 -0.001 0.000 0.292 17 G C -1.773 173.122 174.900 -0.009 0.000 1.427 17 G CA -0.499 44.587 45.100 -0.024 0.000 0.792 17 G HN 0.330 nan 8.290 nan 0.000 0.498 18 V N -0.458 119.450 119.914 -0.010 0.000 2.789 18 V HA 0.771 4.890 4.120 -0.001 0.000 0.311 18 V C -0.534 175.567 176.094 0.012 0.000 1.073 18 V CA -0.715 61.586 62.300 0.002 0.000 0.921 18 V CB 1.863 33.683 31.823 -0.005 0.000 1.009 18 V HN 0.760 nan 8.190 nan 0.000 0.426 19 V N 2.881 122.816 119.914 0.035 0.000 2.577 19 V HA 0.649 4.768 4.120 -0.001 0.000 0.303 19 V C -0.030 176.091 176.094 0.046 0.000 1.042 19 V CA -0.465 61.870 62.300 0.058 0.000 0.872 19 V CB 2.369 34.280 31.823 0.147 0.000 0.998 19 V HN 1.035 nan 8.190 nan 0.000 0.423 20 T N 3.080 117.655 114.554 0.035 0.000 2.855 20 T HA 0.884 5.233 4.350 -0.001 0.000 0.281 20 T C -0.992 173.728 174.700 0.034 0.000 1.007 20 T CA -0.652 61.464 62.100 0.026 0.000 1.009 20 T CB 1.613 70.490 68.868 0.014 0.000 0.983 20 T HN 0.238 nan 8.240 nan 0.000 0.455 21 L N 2.508 123.747 121.223 0.027 0.000 2.381 21 L HA 0.808 5.147 4.340 -0.001 0.000 0.268 21 L C 0.038 176.919 176.870 0.019 0.000 0.997 21 L CA -0.513 54.345 54.840 0.029 0.000 0.818 21 L CB 2.433 44.509 42.059 0.027 0.000 1.310 21 L HN 1.083 nan 8.230 nan 0.000 0.416 22 S N 1.563 117.275 115.700 0.020 0.000 2.541 22 S HA 0.909 5.378 4.470 -0.001 0.000 0.271 22 S C -1.194 173.416 174.600 0.016 0.000 1.133 22 S CA -0.757 57.452 58.200 0.015 0.000 0.876 22 S CB 2.162 65.370 63.200 0.012 0.000 1.105 22 S HN 0.693 nan 8.310 nan 0.000 0.470 23 Q N 0.511 120.319 119.800 0.014 0.000 2.482 23 Q HA 0.625 4.964 4.340 -0.001 0.000 0.286 23 Q C -2.268 173.740 176.000 0.012 0.000 1.007 23 Q CA -0.875 54.937 55.803 0.015 0.000 0.801 23 Q CB 1.895 30.644 28.738 0.018 0.000 1.455 23 Q HN 0.672 nan 8.270 nan 0.000 0.398 24 D N 2.683 123.091 120.400 0.012 0.000 2.481 24 D HA 0.307 4.946 4.640 -0.001 0.000 0.246 24 D C -0.683 175.624 176.300 0.011 0.000 1.109 24 D CA -0.163 53.843 54.000 0.010 0.000 0.845 24 D CB 1.162 41.968 40.800 0.009 0.000 1.160 24 D HN 0.685 nan 8.370 nan 0.000 0.534 25 D N 1.656 122.062 120.400 0.011 0.000 3.555 25 D HA -0.251 4.388 4.640 -0.001 0.000 0.215 25 D C 0.599 176.907 176.300 0.014 0.000 1.480 25 D CA 0.539 54.546 54.000 0.012 0.000 1.126 25 D CB -0.698 40.108 40.800 0.010 0.000 0.676 25 D HN 0.592 nan 8.370 nan 0.000 0.824 26 D N 1.218 121.627 120.400 0.014 0.000 2.378 26 D HA 0.153 4.792 4.640 -0.001 0.000 0.227 26 D C 1.058 177.368 176.300 0.017 0.000 1.012 26 D CA 1.234 55.244 54.000 0.016 0.000 0.905 26 D CB -0.438 40.370 40.800 0.014 0.000 0.895 26 D HN 0.560 nan 8.370 nan 0.000 0.532 27 G N 0.259 109.068 108.800 0.015 0.000 2.750 27 G HA2 0.202 4.161 3.960 -0.001 0.000 0.250 27 G HA3 0.202 4.161 3.960 -0.001 0.000 0.250 27 G C -2.261 172.651 174.900 0.019 0.000 1.230 27 G CA -0.908 44.202 45.100 0.015 0.000 0.883 27 G HN 0.174 nan 8.290 nan 0.000 0.573 28 P HA 0.249 nan 4.420 nan 0.000 0.274 28 P C -0.109 177.206 177.300 0.025 0.000 1.237 28 P CA -0.126 62.988 63.100 0.023 0.000 0.793 28 P CB 0.758 32.471 31.700 0.021 0.000 0.977 29 T N 1.379 115.952 114.554 0.031 0.000 2.806 29 T HA 0.330 4.680 4.350 -0.001 0.000 0.290 29 T C -0.005 174.716 174.700 0.035 0.000 0.966 29 T CA -0.231 61.888 62.100 0.032 0.000 1.060 29 T CB -0.034 68.856 68.868 0.038 0.000 0.927 29 T HN 0.228 nan 8.240 nan 0.000 0.485 30 T N 3.130 117.702 114.554 0.030 0.000 2.799 30 T HA 0.485 4.835 4.350 -0.001 0.000 0.286 30 T C -0.155 174.568 174.700 0.038 0.000 0.973 30 T CA -0.541 61.577 62.100 0.030 0.000 1.035 30 T CB 0.843 69.723 68.868 0.021 0.000 0.932 30 T HN 0.326 nan 8.240 nan 0.000 0.469 31 V N 4.936 124.878 119.914 0.048 0.000 2.444 31 V HA 0.384 4.504 4.120 -0.001 0.000 0.294 31 V C -0.330 175.787 176.094 0.039 0.000 1.022 31 V CA -1.053 61.286 62.300 0.065 0.000 0.850 31 V CB 1.530 33.427 31.823 0.123 0.000 0.992 31 V HN 0.805 nan 8.190 nan 0.000 0.426 32 N N 3.841 122.556 118.700 0.026 0.000 2.424 32 N HA 0.506 5.245 4.740 -0.001 0.000 0.271 32 N C -0.888 174.609 175.510 -0.022 0.000 0.985 32 N CA -0.249 52.799 53.050 -0.005 0.000 0.921 32 N CB 2.509 40.993 38.487 -0.005 0.000 1.149 32 N HN 0.367 nan 8.380 nan 0.000 0.492 33 V N 3.132 122.999 119.914 -0.078 0.000 2.459 33 V HA 0.483 4.602 4.120 -0.001 0.000 0.295 33 V C 0.123 176.143 176.094 -0.124 0.000 1.029 33 V CA -0.647 61.567 62.300 -0.142 0.000 0.874 33 V CB 1.540 33.150 31.823 -0.355 0.000 0.985 33 V HN 0.520 nan 8.190 nan 0.000 0.438 34 R N 5.114 125.555 120.500 -0.097 0.000 2.500 34 R HA 0.685 5.024 4.340 -0.001 0.000 0.299 34 R C -1.493 174.758 176.300 -0.083 0.000 1.038 34 R CA -0.414 55.635 56.100 -0.085 0.000 0.903 34 R CB 1.983 32.251 30.300 -0.055 0.000 1.177 34 R HN 0.615 nan 8.270 nan 0.000 0.455 35 I N 2.017 122.524 120.570 -0.104 0.000 2.533 35 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 35 I C 0.109 176.171 176.117 -0.092 0.000 1.056 35 I CA -0.708 60.533 61.300 -0.097 0.000 1.057 35 I CB 2.579 40.502 38.000 -0.130 0.000 1.240 35 I HN 0.574 nan 8.210 nan 0.000 0.423 36 T N 0.606 115.117 114.554 -0.073 0.000 2.924 36 T HA 0.696 5.045 4.350 -0.001 0.000 0.291 36 T C 0.668 175.330 174.700 -0.064 0.000 1.045 36 T CA -0.019 62.043 62.100 -0.063 0.000 1.015 36 T CB 1.880 70.722 68.868 -0.044 0.000 1.103 36 T HN 1.083 nan 8.240 nan 0.000 0.496 37 G N 0.686 109.454 108.800 -0.054 0.000 2.157 37 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.248 37 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.248 37 G C -0.051 174.815 174.900 -0.058 0.000 0.979 37 G CA 0.077 45.150 45.100 -0.045 0.000 0.650 37 G HN 0.889 nan 8.290 nan 0.000 0.529 38 L N 0.737 121.900 121.223 -0.100 0.000 2.436 38 L HA 0.623 4.962 4.340 -0.001 0.000 0.265 38 L C 1.330 178.193 176.870 -0.011 0.000 1.168 38 L CA -0.258 54.487 54.840 -0.158 0.000 0.815 38 L CB 0.909 42.740 42.059 -0.379 0.000 1.109 38 L HN 0.333 nan 8.230 nan 0.000 0.462 39 A N 3.192 126.082 122.820 0.117 0.000 2.425 39 A HA 0.433 4.752 4.320 -0.001 0.000 0.249 39 A C -2.270 175.449 177.584 0.226 0.000 1.084 39 A CA -1.137 51.002 52.037 0.169 0.000 0.781 39 A CB -0.433 18.675 19.000 0.181 0.000 1.019 39 A HN 0.412 nan 8.150 nan 0.000 0.490 40 P HA 0.431 nan 4.420 nan 0.000 0.268 40 P C 0.694 178.055 177.300 0.102 0.000 1.205 40 P CA 1.387 64.546 63.100 0.098 0.000 0.771 40 P CB 0.769 32.499 31.700 0.050 0.000 0.858 41 G N 0.899 109.757 108.800 0.096 0.000 2.298 41 G HA2 0.064 4.024 3.960 -0.001 0.000 0.309 41 G HA3 0.064 4.024 3.960 -0.001 0.000 0.309 41 G C -1.894 173.037 174.900 0.051 0.000 1.279 41 G CA -0.924 44.197 45.100 0.035 0.000 1.042 41 G HN 0.465 nan 8.290 nan 0.000 0.480 42 L N 1.536 122.728 121.223 -0.052 0.000 2.334 42 L HA 0.692 5.032 4.340 -0.001 0.000 0.277 42 L C 0.313 177.070 176.870 -0.188 0.000 1.075 42 L CA -0.274 54.549 54.840 -0.029 0.000 0.804 42 L CB 1.286 43.336 42.059 -0.017 0.000 1.174 42 L HN 0.621 nan 8.230 nan 0.000 0.438 43 H N 1.134 120.229 119.070 0.041 0.000 2.771 43 H HA 0.367 4.922 4.556 -0.001 0.000 0.361 43 H C -0.176 175.203 175.328 0.086 0.000 1.108 43 H CA -0.767 55.323 56.048 0.070 0.000 1.201 43 H CB 1.966 31.763 29.762 0.058 0.000 1.681 43 H HN 0.729 nan 8.280 nan 0.000 0.534 44 G N 1.539 110.471 108.800 0.221 0.000 2.398 44 G HA2 0.258 4.218 3.960 -0.001 0.000 0.246 44 G HA3 0.258 4.218 3.960 -0.001 0.000 0.246 44 G C -1.043 173.884 174.900 0.046 0.000 1.289 44 G CA 0.071 45.223 45.100 0.086 0.000 0.869 44 G HN 0.378 nan 8.290 nan 0.000 0.543 45 F N 2.806 122.448 119.950 -0.513 0.000 2.745 45 F HA 0.493 5.020 4.527 -0.001 0.000 0.343 45 F C -0.581 174.974 175.800 -0.409 0.000 1.196 45 F CA -0.922 56.897 58.000 -0.302 0.000 1.021 45 F CB 1.071 40.001 39.000 -0.116 0.000 1.297 45 F HN 0.621 nan 8.300 nan 0.000 0.486 46 H N 4.324 123.256 119.070 -0.229 0.000 2.865 46 H HA 0.557 5.112 4.556 -0.001 0.000 0.372 46 H C -1.449 173.742 175.328 -0.228 0.000 1.173 46 H CA -1.187 54.711 56.048 -0.251 0.000 1.147 46 H CB 2.558 32.085 29.762 -0.391 0.000 1.805 46 H HN 0.658 nan 8.280 nan 0.000 0.553 47 L N 3.013 124.216 121.223 -0.033 0.000 2.257 47 L HA 0.286 4.625 4.340 -0.001 0.000 0.290 47 L C -0.433 176.506 176.870 0.115 0.000 1.044 47 L CA -0.284 54.558 54.840 0.003 0.000 0.810 47 L CB -0.055 41.985 42.059 -0.032 0.000 1.193 47 L HN 0.638 nan 8.230 nan 0.000 0.425 48 H N 2.775 121.838 119.070 -0.011 0.000 2.499 48 H HA 0.091 4.646 4.556 -0.001 0.000 0.352 48 H C 0.108 175.399 175.328 -0.061 0.000 1.237 48 H CA -0.445 55.628 56.048 0.041 0.000 1.343 48 H CB 1.658 31.463 29.762 0.072 0.000 1.578 48 H HN 0.672 nan 8.280 nan 0.000 0.577 49 E N 0.497 120.678 120.200 -0.032 0.000 2.077 49 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 49 E C -0.473 175.845 176.600 -0.470 0.000 0.989 49 E CA 1.272 57.468 56.400 -0.340 0.000 0.800 49 E CB 0.306 29.548 29.700 -0.764 0.000 0.746 49 E HN 0.316 nan 8.360 nan 0.000 0.452 50 Y N -1.895 118.442 120.300 0.061 0.000 2.485 50 Y HA 0.471 5.021 4.550 -0.001 0.000 0.345 50 Y C 0.853 176.752 175.900 -0.002 0.000 0.998 50 Y CA -0.922 57.190 58.100 0.019 0.000 1.059 50 Y CB 1.900 40.379 38.460 0.031 0.000 1.234 50 Y HN -0.127 nan 8.280 nan 0.000 0.461 51 G N 0.523 109.418 108.800 0.158 0.000 3.440 51 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.263 51 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.263 51 G C -0.484 174.450 174.900 0.057 0.000 1.236 51 G CA -0.126 45.013 45.100 0.065 0.000 0.927 51 G HN 0.483 nan 8.290 nan 0.000 0.530 52 D N 0.986 121.438 120.400 0.087 0.000 2.295 52 D HA 0.248 4.887 4.640 -0.001 0.000 0.248 52 D C 1.018 177.334 176.300 0.025 0.000 1.154 52 D CA -0.131 53.891 54.000 0.036 0.000 0.857 52 D CB 1.301 42.107 40.800 0.010 0.000 1.117 52 D HN 0.081 nan 8.370 nan 0.000 0.468 53 T N -0.437 114.120 114.554 0.006 0.000 3.252 53 T HA 0.061 4.411 4.350 -0.001 0.000 0.286 53 T C 1.557 176.254 174.700 -0.006 0.000 1.013 53 T CA 0.078 62.176 62.100 -0.002 0.000 0.914 53 T CB -0.068 68.794 68.868 -0.010 0.000 1.131 53 T HN 0.356 nan 8.240 nan 0.000 0.529 54 T N 0.898 115.448 114.554 -0.006 0.000 2.580 54 T HA -0.183 4.166 4.350 -0.001 0.000 0.265 54 T C 1.299 175.995 174.700 -0.007 0.000 1.063 54 T CA 1.594 63.689 62.100 -0.009 0.000 1.170 54 T CB -0.759 68.101 68.868 -0.014 0.000 0.863 54 T HN 0.441 nan 8.240 nan 0.000 0.418 55 N N 2.213 120.910 118.700 -0.004 0.000 3.250 55 N HA 0.394 5.134 4.740 -0.001 0.000 0.307 55 N C 0.722 176.231 175.510 -0.001 0.000 1.355 55 N CA 0.740 53.789 53.050 -0.002 0.000 1.192 55 N CB -0.560 37.927 38.487 0.001 0.000 1.478 55 N HN 0.830 nan 8.380 nan 0.000 0.543 56 G N 0.390 109.187 108.800 -0.006 0.000 2.552 56 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.265 56 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.265 56 G C 0.954 175.844 174.900 -0.017 0.000 1.234 56 G CA -0.013 45.080 45.100 -0.011 0.000 0.944 56 G HN 0.472 nan 8.290 nan 0.000 0.568 57 c N 0.905 119.488 118.600 -0.029 0.000 2.500 57 c HA 0.176 4.745 4.570 -0.001 0.000 0.273 57 c C 2.999 177.068 174.090 -0.035 0.000 1.428 57 c CA 1.442 57.738 56.329 -0.055 0.000 1.766 57 c CB -1.145 41.309 42.510 -0.093 0.000 1.817 57 c HN 0.535 nan 8.230 nan 0.000 0.543 58 M N 0.849 120.450 119.600 0.002 0.000 2.319 58 M HA -0.041 4.438 4.480 -0.001 0.000 0.265 58 M C 2.097 178.433 176.300 0.060 0.000 1.068 58 M CA 1.277 56.598 55.300 0.035 0.000 1.118 58 M CB -1.244 31.377 32.600 0.034 0.000 1.395 58 M HN 0.329 nan 8.290 nan 0.000 0.435 59 S N 0.034 115.761 115.700 0.046 0.000 2.555 59 S HA -0.050 4.420 4.470 -0.001 0.000 0.230 59 S C 1.737 176.415 174.600 0.130 0.000 0.978 59 S CA 1.249 59.486 58.200 0.062 0.000 0.934 59 S CB -0.892 62.324 63.200 0.026 0.000 0.766 59 S HN 0.644 nan 8.310 nan 0.000 0.533 60 T N -0.812 113.818 114.554 0.126 0.000 3.118 60 T HA 0.437 4.786 4.350 -0.001 0.000 0.260 60 T C 1.286 176.166 174.700 0.300 0.000 1.139 60 T CA 0.416 62.626 62.100 0.182 0.000 1.085 60 T CB -0.584 68.310 68.868 0.044 0.000 0.934 60 T HN 0.688 nan 8.240 nan 0.000 0.518 61 G N 1.347 110.328 108.800 0.302 0.000 2.593 61 G HA2 0.181 4.140 3.960 -0.001 0.000 0.237 61 G HA3 0.181 4.140 3.960 -0.001 0.000 0.237 61 G C 0.126 175.177 174.900 0.250 0.000 1.312 61 G CA -0.271 45.005 45.100 0.293 0.000 0.896 61 G HN 1.136 nan 8.290 nan 0.000 0.574 62 A N -1.124 121.734 122.820 0.063 0.000 2.257 62 A HA 0.738 5.057 4.320 -0.001 0.000 0.290 62 A C 0.492 177.943 177.584 -0.220 0.000 1.201 62 A CA 0.290 52.264 52.037 -0.106 0.000 0.863 62 A CB 0.051 18.927 19.000 -0.207 0.000 1.256 62 A HN 1.032 nan 8.150 nan 0.000 0.506 63 H N -0.838 117.921 119.070 -0.517 0.000 2.964 63 H HA 0.108 4.664 4.556 -0.001 0.000 0.328 63 H C -0.479 174.665 175.328 -0.307 0.000 1.030 63 H CA -0.309 55.439 56.048 -0.499 0.000 1.445 63 H CB 0.282 29.802 29.762 -0.405 0.000 1.449 63 H HN 0.486 nan 8.280 nan 0.000 0.581 64 F N 3.660 123.509 119.950 -0.169 0.000 2.593 64 F HA -0.087 4.439 4.527 -0.001 0.000 0.393 64 F C 0.243 175.969 175.800 -0.124 0.000 1.037 64 F CA -0.138 57.770 58.000 -0.153 0.000 1.195 64 F CB -0.096 38.847 39.000 -0.095 0.000 1.034 64 F HN 0.508 nan 8.300 nan 0.000 0.552 65 N N 7.655 126.024 118.700 -0.551 0.000 2.711 65 N HA 0.354 5.093 4.740 -0.001 0.000 0.263 65 N C -2.282 172.962 175.510 -0.444 0.000 1.667 65 N CA -1.619 51.162 53.050 -0.449 0.000 0.785 65 N CB 0.682 38.967 38.487 -0.338 0.000 1.231 65 N HN 0.180 nan 8.380 nan 0.000 0.503 66 P HA 0.049 nan 4.420 nan 0.000 0.219 66 P C 0.302 177.479 177.300 -0.206 0.000 1.150 66 P CA 0.930 63.786 63.100 -0.407 0.000 0.814 66 P CB 0.367 31.802 31.700 -0.441 0.000 0.787 67 N N -0.279 118.316 118.700 -0.175 0.000 2.314 67 N HA 0.041 4.780 4.740 -0.001 0.000 0.200 67 N C -0.197 175.277 175.510 -0.060 0.000 1.135 67 N CA 0.080 53.075 53.050 -0.093 0.000 0.835 67 N CB -0.252 38.191 38.487 -0.073 0.000 0.989 67 N HN 0.149 nan 8.380 nan 0.000 0.478 68 K N 0.743 121.103 120.400 -0.065 0.000 3.451 68 K HA -0.183 4.136 4.320 -0.001 0.000 0.273 68 K C -0.361 176.244 176.600 0.008 0.000 0.944 68 K CA 0.547 56.816 56.287 -0.029 0.000 0.734 68 K CB -1.599 30.882 32.500 -0.031 0.000 1.437 68 K HN 0.303 nan 8.250 nan 0.000 0.454 69 L N -0.669 120.585 121.223 0.051 0.000 2.391 69 L HA 0.454 4.794 4.340 -0.001 0.000 0.266 69 L C 1.299 178.207 176.870 0.063 0.000 1.035 69 L CA -1.018 53.840 54.840 0.030 0.000 0.877 69 L CB 1.268 43.315 42.059 -0.021 0.000 1.504 69 L HN 0.271 nan 8.230 nan 0.000 0.503 70 T N -3.831 110.686 114.554 -0.061 0.000 2.912 70 T HA 0.281 4.630 4.350 -0.001 0.000 0.280 70 T C -0.283 174.110 174.700 -0.511 0.000 0.989 70 T CA -0.547 61.480 62.100 -0.121 0.000 0.995 70 T CB 1.061 69.897 68.868 -0.055 0.000 1.077 70 T HN 0.489 nan 8.240 nan 0.000 0.531 71 H N -0.770 117.940 119.070 -0.600 0.000 2.815 71 H HA 0.531 5.086 4.556 -0.001 0.000 0.350 71 H C 0.470 175.617 175.328 -0.303 0.000 1.080 71 H CA 1.531 57.214 56.048 -0.608 0.000 1.433 71 H CB -0.086 29.547 29.762 -0.214 0.000 1.432 71 H HN 1.061 nan 8.280 nan 0.000 0.592 72 G N 1.356 109.691 108.800 -0.775 0.000 2.682 72 G HA2 0.586 4.545 3.960 -0.001 0.000 0.303 72 G HA3 0.586 4.545 3.960 -0.001 0.000 0.303 72 G C -1.382 173.241 174.900 -0.462 0.000 1.341 72 G CA -0.399 44.424 45.100 -0.462 0.000 0.784 72 G HN 0.869 nan 8.290 nan 0.000 0.497 73 A N -0.360 122.330 122.820 -0.216 0.000 2.271 73 A HA 0.761 5.081 4.320 -0.001 0.000 0.288 73 A C -1.341 176.190 177.584 -0.088 0.000 1.094 73 A CA -1.130 50.837 52.037 -0.117 0.000 0.828 73 A CB 0.779 19.747 19.000 -0.053 0.000 1.091 73 A HN 0.318 nan 8.150 nan 0.000 0.493 74 P HA -0.068 nan 4.420 nan 0.000 0.218 74 P C 1.321 178.610 177.300 -0.017 0.000 1.149 74 P CA 1.840 64.933 63.100 -0.012 0.000 0.817 74 P CB 0.162 31.876 31.700 0.022 0.000 0.785 75 G N -1.577 107.212 108.800 -0.018 0.000 2.920 75 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.208 75 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.208 75 G C 0.248 175.132 174.900 -0.027 0.000 1.159 75 G CA -0.017 45.073 45.100 -0.016 0.000 0.784 75 G HN 0.185 nan 8.290 nan 0.000 0.535 76 D N -0.252 120.121 120.400 -0.044 0.000 2.360 76 D HA 0.248 4.887 4.640 -0.001 0.000 0.242 76 D C 1.227 177.497 176.300 -0.050 0.000 1.184 76 D CA -0.272 53.697 54.000 -0.052 0.000 0.930 76 D CB 1.157 41.910 40.800 -0.078 0.000 1.161 76 D HN -0.040 nan 8.370 nan 0.000 0.447 77 E N 0.021 120.193 120.200 -0.047 0.000 2.060 77 E HA 0.113 4.462 4.350 -0.001 0.000 0.189 77 E C 0.188 176.755 176.600 -0.055 0.000 0.974 77 E CA 0.564 56.939 56.400 -0.042 0.000 0.808 77 E CB 0.122 29.802 29.700 -0.033 0.000 0.768 77 E HN 0.403 nan 8.360 nan 0.000 0.453 78 I N 2.780 123.309 120.570 -0.068 0.000 2.291 78 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 78 I C -0.412 175.622 176.117 -0.138 0.000 1.064 78 I CA -0.205 61.043 61.300 -0.086 0.000 1.269 78 I CB 0.265 38.220 38.000 -0.076 0.000 1.418 78 I HN 0.043 nan 8.210 nan 0.000 0.485 79 R N 2.962 123.371 120.500 -0.151 0.000 2.664 79 R HA 0.448 4.787 4.340 -0.001 0.000 0.266 79 R C -1.278 174.928 176.300 -0.156 0.000 1.046 79 R CA -1.079 54.883 56.100 -0.231 0.000 0.885 79 R CB 0.891 31.085 30.300 -0.178 0.000 1.254 79 R HN 0.388 nan 8.270 nan 0.000 0.465 80 H N 0.277 119.304 119.070 -0.071 0.000 2.790 80 H HA 0.209 4.764 4.556 -0.001 0.000 0.358 80 H C 1.150 176.438 175.328 -0.068 0.000 1.103 80 H CA 0.191 56.200 56.048 -0.066 0.000 1.426 80 H CB 1.396 31.163 29.762 0.007 0.000 1.424 80 H HN 0.823 nan 8.280 nan 0.000 0.599 81 A N 2.854 125.686 122.820 0.020 0.000 1.978 81 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 81 A C 2.374 180.037 177.584 0.131 0.000 1.170 81 A CA 1.615 53.667 52.037 0.025 0.000 0.636 81 A CB -0.829 18.122 19.000 -0.083 0.000 0.810 81 A HN 0.878 nan 8.150 nan 0.000 0.448 82 G N -0.765 108.133 108.800 0.163 0.000 3.026 82 G HA2 0.178 4.137 3.960 -0.001 0.000 0.208 82 G HA3 0.178 4.137 3.960 -0.001 0.000 0.208 82 G C -0.442 174.500 174.900 0.070 0.000 1.169 82 G CA 0.008 45.191 45.100 0.139 0.000 0.788 82 G HN 0.332 nan 8.290 nan 0.000 0.533 83 D N 0.918 121.367 120.400 0.082 0.000 2.402 83 D HA 0.217 4.857 4.640 -0.001 0.000 0.235 83 D C 1.287 177.652 176.300 0.109 0.000 1.226 83 D CA -0.076 53.976 54.000 0.088 0.000 0.918 83 D CB 1.244 42.004 40.800 -0.067 0.000 1.043 83 D HN 0.124 nan 8.370 nan 0.000 0.506 84 L N 1.071 122.395 121.223 0.168 0.000 2.607 84 L HA 0.241 4.580 4.340 -0.001 0.000 0.228 84 L C 1.504 178.474 176.870 0.167 0.000 1.123 84 L CA -0.054 54.879 54.840 0.155 0.000 0.890 84 L CB -0.252 41.925 42.059 0.195 0.000 1.103 84 L HN 0.538 nan 8.230 nan 0.000 0.468 85 G N 0.741 109.649 108.800 0.180 0.000 2.488 85 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.237 85 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.237 85 G C -0.436 174.545 174.900 0.135 0.000 1.209 85 G CA -0.565 44.624 45.100 0.148 0.000 0.929 85 G HN 0.205 nan 8.290 nan 0.000 0.578 86 N N -0.164 118.599 118.700 0.105 0.000 2.430 86 N HA 0.670 5.409 4.740 -0.001 0.000 0.298 86 N C -0.978 174.566 175.510 0.058 0.000 1.130 86 N CA -0.427 52.678 53.050 0.092 0.000 0.894 86 N CB 1.850 40.383 38.487 0.076 0.000 1.209 86 N HN 0.402 nan 8.380 nan 0.000 0.503 87 I N 1.282 121.882 120.570 0.050 0.000 2.441 87 I HA 0.276 4.446 4.170 -0.001 0.000 0.295 87 I C -0.452 175.683 176.117 0.029 0.000 0.994 87 I CA -0.959 60.319 61.300 -0.035 0.000 1.144 87 I CB 1.723 39.624 38.000 -0.165 0.000 1.314 87 I HN 0.144 nan 8.210 nan 0.000 0.445 88 V N 6.356 126.271 119.914 0.001 0.000 2.407 88 V HA 0.694 4.813 4.120 -0.001 0.000 0.278 88 V C 0.332 176.443 176.094 0.027 0.000 1.037 88 V CA -0.840 61.481 62.300 0.035 0.000 0.900 88 V CB 1.104 32.937 31.823 0.016 0.000 0.983 88 V HN 0.828 nan 8.190 nan 0.000 0.459 89 A N 4.756 127.624 122.820 0.081 0.000 2.260 89 A HA 0.633 4.952 4.320 -0.001 0.000 0.308 89 A C 0.413 178.018 177.584 0.034 0.000 1.254 89 A CA -0.674 51.387 52.037 0.040 0.000 0.874 89 A CB 0.165 19.201 19.000 0.060 0.000 1.153 89 A HN 0.981 nan 8.150 nan 0.000 0.527 90 N N 2.267 120.971 118.700 0.007 0.000 2.290 90 N HA 0.290 5.029 4.740 -0.001 0.000 0.269 90 N C 1.073 176.590 175.510 0.011 0.000 1.295 90 N CA 0.245 53.299 53.050 0.007 0.000 0.932 90 N CB 0.131 38.616 38.487 -0.004 0.000 1.128 90 N HN 0.500 nan 8.380 nan 0.000 0.532 91 A N -1.395 121.430 122.820 0.008 0.000 2.125 91 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 91 A C 1.057 178.645 177.584 0.007 0.000 1.156 91 A CA 1.315 53.357 52.037 0.009 0.000 0.671 91 A CB -0.529 18.475 19.000 0.006 0.000 0.794 91 A HN 0.686 nan 8.150 nan 0.000 0.459 92 D N -1.462 118.939 120.400 0.001 0.000 2.349 92 D HA 0.252 4.891 4.640 -0.001 0.000 0.214 92 D C 1.246 177.541 176.300 -0.007 0.000 1.063 92 D CA 1.027 55.025 54.000 -0.003 0.000 0.847 92 D CB 0.308 41.103 40.800 -0.008 0.000 0.933 92 D HN 0.557 nan 8.370 nan 0.000 0.513 93 G N 0.538 109.335 108.800 -0.005 0.000 2.131 93 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.223 93 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.223 93 G C 0.122 174.999 174.900 -0.039 0.000 0.990 93 G CA 0.034 45.126 45.100 -0.014 0.000 0.671 93 G HN 0.236 nan 8.290 nan 0.000 0.521 94 V N 0.333 120.226 119.914 -0.035 0.000 2.459 94 V HA 0.849 4.969 4.120 -0.001 0.000 0.295 94 V C 0.404 176.464 176.094 -0.057 0.000 1.029 94 V CA -0.199 62.071 62.300 -0.050 0.000 0.874 94 V CB 1.821 33.621 31.823 -0.039 0.000 0.985 94 V HN 1.274 nan 8.190 nan 0.000 0.438 95 A N 4.105 126.875 122.820 -0.084 0.000 2.311 95 A HA 0.778 5.097 4.320 -0.001 0.000 0.306 95 A C -0.481 177.038 177.584 -0.109 0.000 1.189 95 A CA -0.504 51.475 52.037 -0.096 0.000 0.791 95 A CB 0.706 19.628 19.000 -0.131 0.000 1.172 95 A HN 0.824 nan 8.150 nan 0.000 0.481 96 E N 0.795 120.943 120.200 -0.086 0.000 2.210 96 E HA 0.605 4.954 4.350 -0.001 0.000 0.266 96 E C -1.411 175.140 176.600 -0.082 0.000 0.883 96 E CA -0.587 55.762 56.400 -0.084 0.000 0.761 96 E CB 2.471 32.136 29.700 -0.057 0.000 1.156 96 E HN 0.792 nan 8.360 nan 0.000 0.412 97 V N 1.584 121.442 119.914 -0.094 0.000 3.106 97 V HA 0.391 4.511 4.120 -0.001 0.000 0.280 97 V C -1.717 174.335 176.094 -0.069 0.000 1.525 97 V CA -0.394 61.859 62.300 -0.077 0.000 0.999 97 V CB 2.262 34.032 31.823 -0.087 0.000 1.186 97 V HN 0.627 nan 8.190 nan 0.000 0.448 98 T N 6.828 121.358 114.554 -0.039 0.000 2.779 98 T HA 0.733 5.083 4.350 -0.001 0.000 0.280 98 T C -0.434 174.263 174.700 -0.005 0.000 0.987 98 T CA -0.257 61.831 62.100 -0.020 0.000 0.966 98 T CB 0.904 69.766 68.868 -0.010 0.000 0.933 98 T HN 0.663 nan 8.240 nan 0.000 0.442 99 L N 2.621 123.853 121.223 0.014 0.000 2.322 99 L HA 0.847 5.187 4.340 -0.001 0.000 0.269 99 L C -0.601 176.293 176.870 0.041 0.000 1.012 99 L CA -1.280 53.581 54.840 0.035 0.000 0.815 99 L CB 1.796 43.897 42.059 0.071 0.000 1.295 99 L HN 0.270 nan 8.230 nan 0.000 0.438 100 V N 0.367 120.304 119.914 0.039 0.000 2.656 100 V HA 0.508 4.627 4.120 -0.001 0.000 0.307 100 V C -1.278 174.841 176.094 0.042 0.000 1.051 100 V CA -0.387 61.935 62.300 0.037 0.000 0.893 100 V CB 2.184 34.022 31.823 0.025 0.000 0.999 100 V HN 0.775 nan 8.190 nan 0.000 0.426 101 D N 1.873 122.299 120.400 0.044 0.000 2.661 101 D HA 0.429 5.068 4.640 -0.001 0.000 0.228 101 D C 0.361 176.685 176.300 0.040 0.000 1.210 101 D CA -0.461 53.566 54.000 0.045 0.000 0.826 101 D CB 1.935 42.771 40.800 0.060 0.000 1.542 101 D HN 0.321 nan 8.370 nan 0.000 0.447 102 N N 0.383 119.104 118.700 0.036 0.000 2.409 102 N HA -0.002 4.737 4.740 -0.001 0.000 0.174 102 N C 0.471 176.007 175.510 0.043 0.000 1.037 102 N CA 0.689 53.759 53.050 0.033 0.000 0.898 102 N CB 0.348 38.849 38.487 0.022 0.000 1.010 102 N HN 0.497 nan 8.380 nan 0.000 0.445 103 Q N 0.406 120.238 119.800 0.053 0.000 2.280 103 Q HA 0.238 4.577 4.340 -0.001 0.000 0.201 103 Q C 0.161 176.238 176.000 0.127 0.000 0.890 103 Q CA 0.089 55.934 55.803 0.070 0.000 0.947 103 Q CB 0.514 29.281 28.738 0.048 0.000 1.081 103 Q HN 0.402 nan 8.270 nan 0.000 0.502 104 I N -2.240 118.394 120.570 0.107 0.000 2.778 104 I HA 0.477 4.647 4.170 -0.001 0.000 0.285 104 I C -2.855 173.301 176.117 0.066 0.000 1.236 104 I CA -2.611 58.755 61.300 0.111 0.000 1.089 104 I CB 0.600 38.651 38.000 0.084 0.000 1.601 104 I HN -0.274 nan 8.210 nan 0.000 0.573 105 P HA 0.248 nan 4.420 nan 0.000 0.274 105 P C 0.328 177.641 177.300 0.022 0.000 1.256 105 P CA -0.259 62.868 63.100 0.044 0.000 0.795 105 P CB 1.159 32.891 31.700 0.053 0.000 1.038 106 L N -0.877 120.354 121.223 0.014 0.000 2.693 106 L HA 0.220 4.559 4.340 -0.001 0.000 0.235 106 L C 0.504 177.376 176.870 0.004 0.000 1.127 106 L CA 0.264 55.105 54.840 0.001 0.000 0.914 106 L CB -0.257 41.803 42.059 0.002 0.000 1.193 106 L HN 0.482 nan 8.230 nan 0.000 0.502 107 T N -3.004 111.558 114.554 0.013 0.000 2.812 107 T HA 0.778 5.127 4.350 -0.001 0.000 0.294 107 T C 0.120 174.835 174.700 0.025 0.000 1.159 107 T CA -0.257 61.852 62.100 0.015 0.000 1.008 107 T CB 2.286 71.162 68.868 0.014 0.000 1.289 107 T HN 0.190 nan 8.240 nan 0.000 0.514 108 G N 1.019 109.834 108.800 0.025 0.000 2.725 108 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.220 108 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.220 108 G C -2.240 172.686 174.900 0.043 0.000 1.357 108 G CA -0.225 44.895 45.100 0.032 0.000 0.866 108 G HN 0.754 nan 8.290 nan 0.000 0.548 109 P HA 0.045 nan 4.420 nan 0.000 0.219 109 P C 1.143 178.507 177.300 0.107 0.000 1.150 109 P CA 1.251 64.390 63.100 0.064 0.000 0.814 109 P CB 0.020 31.752 31.700 0.053 0.000 0.787 110 N N -0.924 117.851 118.700 0.125 0.000 2.327 110 N HA 0.044 4.783 4.740 -0.001 0.000 0.231 110 N C 0.004 175.624 175.510 0.183 0.000 1.130 110 N CA 0.110 53.301 53.050 0.236 0.000 0.845 110 N CB -0.529 38.085 38.487 0.210 0.000 1.073 110 N HN -0.004 nan 8.380 nan 0.000 0.496 111 S N 0.193 115.936 115.700 0.072 0.000 2.558 111 S HA 0.042 4.511 4.470 -0.001 0.000 0.288 111 S C 1.350 175.872 174.600 -0.131 0.000 1.318 111 S CA -0.354 57.842 58.200 -0.007 0.000 1.056 111 S CB 0.554 63.750 63.200 -0.007 0.000 0.853 111 S HN 0.205 nan 8.310 nan 0.000 0.505 112 V N 3.427 123.246 119.914 -0.158 0.000 3.483 112 V HA 0.392 4.512 4.120 -0.001 0.000 0.301 112 V C 0.274 176.263 176.094 -0.175 0.000 1.389 112 V CA -0.328 61.800 62.300 -0.287 0.000 1.101 112 V CB -0.155 31.512 31.823 -0.260 0.000 0.971 112 V HN 0.560 nan 8.190 nan 0.000 0.434 113 V N 2.868 122.719 119.914 -0.104 0.000 2.540 113 V HA 0.540 4.659 4.120 -0.001 0.000 0.297 113 V C 1.690 177.742 176.094 -0.070 0.000 1.024 113 V CA 1.414 63.673 62.300 -0.067 0.000 1.105 113 V CB -0.218 31.582 31.823 -0.038 0.000 0.938 113 V HN 0.932 nan 8.190 nan 0.000 0.482 114 G N 4.038 112.805 108.800 -0.056 0.000 2.175 114 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.244 114 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.244 114 G C 0.790 175.663 174.900 -0.045 0.000 0.982 114 G CA 0.155 45.232 45.100 -0.037 0.000 0.641 114 G HN 0.513 nan 8.290 nan 0.000 0.527 115 R N 0.538 120.978 120.500 -0.100 0.000 0.606 115 R HA 0.724 5.064 4.340 -0.001 0.000 0.045 115 R C 0.736 177.002 176.300 -0.058 0.000 0.455 115 R CA 0.850 56.874 56.100 -0.125 0.000 2.173 115 R CB -0.830 29.317 30.300 -0.254 0.000 0.492 115 R HN 1.444 nan 8.270 nan 0.000 0.806 116 A N 0.214 122.996 122.820 -0.063 0.000 2.549 116 A HA 0.346 4.665 4.320 -0.001 0.000 0.306 116 A C -1.202 176.346 177.584 -0.059 0.000 1.053 116 A CA -0.670 51.341 52.037 -0.043 0.000 0.892 116 A CB 0.322 19.312 19.000 -0.017 0.000 1.329 116 A HN 0.307 nan 8.150 nan 0.000 0.388 117 L N 2.360 123.529 121.223 -0.090 0.000 2.292 117 L HA 0.654 4.993 4.340 -0.001 0.000 0.284 117 L C -0.414 176.350 176.870 -0.176 0.000 1.065 117 L CA -0.766 53.975 54.840 -0.165 0.000 0.806 117 L CB 1.613 43.585 42.059 -0.146 0.000 1.175 117 L HN 0.495 nan 8.230 nan 0.000 0.431 118 V N 4.147 123.914 119.914 -0.246 0.000 2.540 118 V HA 0.380 4.499 4.120 -0.001 0.000 0.302 118 V C -0.340 175.627 176.094 -0.211 0.000 1.035 118 V CA -0.739 61.383 62.300 -0.297 0.000 0.873 118 V CB 2.337 33.800 31.823 -0.600 0.000 0.992 118 V HN 0.443 nan 8.190 nan 0.000 0.428 119 V N 4.944 124.794 119.914 -0.108 0.000 2.427 119 V HA 0.550 4.670 4.120 -0.001 0.000 0.286 119 V C -0.198 175.845 176.094 -0.085 0.000 1.034 119 V CA -0.177 62.156 62.300 0.054 0.000 0.893 119 V CB 1.165 33.066 31.823 0.131 0.000 0.982 119 V HN 0.905 nan 8.190 nan 0.000 0.452 120 H N 3.865 123.030 119.070 0.158 0.000 2.517 120 H HA 0.300 4.856 4.556 -0.001 0.000 0.346 120 H C 0.628 176.109 175.328 0.256 0.000 1.222 120 H CA 0.100 56.257 56.048 0.182 0.000 1.314 120 H CB 1.847 31.735 29.762 0.210 0.000 1.609 120 H HN 0.832 nan 8.280 nan 0.000 0.571 121 E N 0.941 121.343 120.200 0.336 0.000 2.122 121 E HA 0.007 4.356 4.350 -0.001 0.000 0.190 121 E C -0.181 176.512 176.600 0.156 0.000 0.977 121 E CA 0.483 57.041 56.400 0.263 0.000 0.820 121 E CB 0.400 30.198 29.700 0.164 0.000 0.770 121 E HN 0.366 nan 8.360 nan 0.000 0.462 122 L N 0.617 121.900 121.223 0.100 0.000 2.256 122 L HA 0.388 4.727 4.340 -0.001 0.000 0.261 122 L C 0.182 177.031 176.870 -0.035 0.000 1.022 122 L CA -1.132 53.689 54.840 -0.031 0.000 0.828 122 L CB 1.252 43.309 42.059 -0.003 0.000 1.374 122 L HN -0.030 nan 8.230 nan 0.000 0.436 123 E N 1.015 121.175 120.200 -0.068 0.000 2.414 123 E HA -0.059 4.290 4.350 -0.001 0.000 0.263 123 E C -1.021 175.603 176.600 0.041 0.000 1.000 123 E CA -0.416 55.971 56.400 -0.021 0.000 0.914 123 E CB 0.799 30.483 29.700 -0.026 0.000 0.948 123 E HN 0.443 nan 8.360 nan 0.000 0.444 124 D N 3.106 123.564 120.400 0.097 0.000 2.348 124 D HA -0.036 4.603 4.640 -0.001 0.000 0.253 124 D C 0.122 176.505 176.300 0.139 0.000 1.161 124 D CA -0.387 53.713 54.000 0.167 0.000 0.876 124 D CB 1.028 42.017 40.800 0.315 0.000 1.160 124 D HN 0.493 nan 8.370 nan 0.000 0.459 125 D N 3.120 123.593 120.400 0.122 0.000 2.328 125 D HA -0.042 4.598 4.640 -0.001 0.000 0.221 125 D C 1.016 177.388 176.300 0.120 0.000 1.072 125 D CA -0.273 53.785 54.000 0.096 0.000 0.850 125 D CB -0.230 40.606 40.800 0.059 0.000 0.922 125 D HN 0.284 nan 8.370 nan 0.000 0.516 126 L N -0.856 120.483 121.223 0.195 0.000 4.429 126 L HA -0.167 4.172 4.340 -0.001 0.000 0.422 126 L C 1.674 178.570 176.870 0.043 0.000 1.149 126 L CA 1.022 55.913 54.840 0.084 0.000 0.972 126 L CB -1.916 40.163 42.059 0.033 0.000 2.059 126 L HN 0.493 nan 8.230 nan 0.000 0.870 127 G N -2.207 106.694 108.800 0.168 0.000 2.284 127 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.230 127 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.230 127 G C 0.797 175.731 174.900 0.057 0.000 1.021 127 G CA 0.175 45.337 45.100 0.105 0.000 0.619 127 G HN 0.322 nan 8.290 nan 0.000 0.510 128 K N 1.721 122.147 120.400 0.044 0.000 2.589 128 K HA 0.308 4.628 4.320 -0.001 0.000 0.204 128 K C 1.815 178.439 176.600 0.040 0.000 1.029 128 K CA 0.663 56.968 56.287 0.031 0.000 1.177 128 K CB 0.301 32.813 32.500 0.019 0.000 0.902 128 K HN 0.489 nan 8.250 nan 0.000 0.501 129 G N 0.793 109.626 108.800 0.055 0.000 2.939 129 G HA2 0.085 4.044 3.960 -0.001 0.000 0.210 129 G HA3 0.085 4.044 3.960 -0.001 0.000 0.210 129 G C 0.917 175.861 174.900 0.074 0.000 1.160 129 G CA 0.105 45.243 45.100 0.064 0.000 0.770 129 G HN 0.376 nan 8.290 nan 0.000 0.543 130 G N 0.108 108.946 108.800 0.064 0.000 2.395 130 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.300 130 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.300 130 G C 0.015 174.963 174.900 0.079 0.000 0.998 130 G CA 0.952 46.084 45.100 0.054 0.000 1.046 130 G HN 0.908 nan 8.290 nan 0.000 0.513 131 H N -1.881 117.188 119.070 -0.002 0.000 2.710 131 H HA 0.541 5.096 4.556 -0.001 0.000 0.361 131 H C 1.267 176.588 175.328 -0.012 0.000 1.175 131 H CA -0.239 55.805 56.048 -0.007 0.000 1.206 131 H CB 1.220 30.977 29.762 -0.008 0.000 1.750 131 H HN 0.096 nan 8.280 nan 0.000 0.553 132 E N 2.020 122.437 120.200 0.361 0.000 2.153 132 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 132 E C 1.115 177.814 176.600 0.165 0.000 0.988 132 E CA 1.143 57.676 56.400 0.223 0.000 0.811 132 E CB 0.110 29.905 29.700 0.158 0.000 0.746 132 E HN 0.682 nan 8.360 nan 0.000 0.466 133 L N 0.132 121.447 121.223 0.154 0.000 2.418 133 L HA -0.011 4.329 4.340 -0.001 0.000 0.218 133 L C 2.417 179.212 176.870 -0.126 0.000 1.125 133 L CA 0.128 54.906 54.840 -0.104 0.000 0.835 133 L CB 0.008 41.880 42.059 -0.311 0.000 0.953 133 L HN 0.055 nan 8.230 nan 0.000 0.454 134 S N 0.303 115.979 115.700 -0.041 0.000 2.402 134 S HA -0.084 4.385 4.470 -0.001 0.000 0.233 134 S C 1.298 175.907 174.600 0.015 0.000 1.030 134 S CA 1.092 59.286 58.200 -0.010 0.000 1.003 134 S CB -0.117 63.120 63.200 0.061 0.000 0.813 134 S HN 0.325 nan 8.310 nan 0.000 0.477 135 L N 1.558 122.786 121.223 0.010 0.000 3.096 135 L HA 0.309 4.648 4.340 -0.001 0.000 0.247 135 L C 0.759 177.641 176.870 0.020 0.000 1.321 135 L CA -0.001 54.857 54.840 0.030 0.000 1.044 135 L CB 0.127 42.199 42.059 0.022 0.000 1.434 135 L HN 0.323 nan 8.230 nan 0.000 0.533 136 T N -6.569 107.958 114.554 -0.044 0.000 3.852 136 T HA -0.017 4.333 4.350 -0.001 0.000 0.302 136 T C 0.766 175.274 174.700 -0.321 0.000 0.887 136 T CA 0.537 62.587 62.100 -0.083 0.000 0.826 136 T CB 0.213 69.029 68.868 -0.088 0.000 1.185 136 T HN 0.230 nan 8.240 nan 0.000 0.787 137 T N -2.874 111.383 114.554 -0.496 0.000 3.408 137 T HA 0.420 4.769 4.350 -0.001 0.000 0.274 137 T C 1.894 176.075 174.700 -0.866 0.000 0.839 137 T CA 1.157 62.815 62.100 -0.737 0.000 0.881 137 T CB -0.253 68.338 68.868 -0.461 0.000 1.210 137 T HN 1.697 nan 8.240 nan 0.000 0.644 138 G N 2.498 110.877 108.800 -0.703 0.000 2.176 138 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.232 138 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.232 138 G C 0.185 174.969 174.900 -0.194 0.000 0.986 138 G CA 0.482 45.341 45.100 -0.402 0.000 0.643 138 G HN 1.355 nan 8.290 nan 0.000 0.522 139 N N -1.268 117.278 118.700 -0.258 0.000 2.727 139 N HA -0.159 4.580 4.740 -0.001 0.000 0.251 139 N C 1.172 176.603 175.510 -0.132 0.000 1.040 139 N CA 0.877 53.782 53.050 -0.241 0.000 0.712 139 N CB -1.054 37.246 38.487 -0.311 0.000 0.912 139 N HN 1.514 nan 8.380 nan 0.000 0.545 140 A N 0.642 123.390 122.820 -0.119 0.000 2.308 140 A HA 0.518 4.837 4.320 -0.001 0.000 0.217 140 A C 1.418 179.028 177.584 0.044 0.000 1.216 140 A CA 1.337 53.354 52.037 -0.035 0.000 0.864 140 A CB -0.006 18.945 19.000 -0.082 0.000 0.902 140 A HN 1.220 nan 8.150 nan 0.000 0.499 141 G N -1.109 107.702 108.800 0.019 0.000 2.642 141 G HA2 0.189 4.149 3.960 -0.001 0.000 0.231 141 G HA3 0.189 4.149 3.960 -0.001 0.000 0.231 141 G C 0.597 175.608 174.900 0.184 0.000 1.338 141 G CA -0.276 44.872 45.100 0.079 0.000 0.883 141 G HN 1.425 nan 8.290 nan 0.000 0.570 142 G N -0.733 108.162 108.800 0.159 0.000 2.684 142 G HA2 0.500 4.460 3.960 -0.001 0.000 0.255 142 G HA3 0.500 4.460 3.960 -0.001 0.000 0.255 142 G C 0.197 175.211 174.900 0.190 0.000 1.219 142 G CA -0.042 45.152 45.100 0.155 0.000 0.901 142 G HN 0.753 nan 8.290 nan 0.000 0.548 143 R N 0.292 120.839 120.500 0.079 0.000 2.229 143 R HA 0.310 4.650 4.340 -0.001 0.000 0.332 143 R C 0.932 177.198 176.300 -0.057 0.000 0.989 143 R CA -0.516 55.546 56.100 -0.064 0.000 0.842 143 R CB 1.426 31.654 30.300 -0.120 0.000 1.119 143 R HN 0.381 nan 8.270 nan 0.000 0.456 144 L N 1.435 122.620 121.223 -0.063 0.000 2.162 144 L HA 0.235 4.574 4.340 -0.001 0.000 0.205 144 L C 0.696 177.535 176.870 -0.053 0.000 1.086 144 L CA 0.602 55.423 54.840 -0.031 0.000 0.778 144 L CB 0.156 42.208 42.059 -0.012 0.000 0.928 144 L HN 0.664 nan 8.230 nan 0.000 0.446 145 A N -1.251 121.518 122.820 -0.084 0.000 2.605 145 A HA 0.584 4.903 4.320 -0.001 0.000 0.294 145 A C -1.234 176.293 177.584 -0.094 0.000 1.062 145 A CA -0.628 51.367 52.037 -0.070 0.000 0.682 145 A CB 0.984 19.957 19.000 -0.046 0.000 1.278 145 A HN 0.211 nan 8.150 nan 0.000 0.410 146 c N -0.752 117.801 118.600 -0.079 0.000 3.318 146 c HA 1.062 5.631 4.570 -0.001 0.000 0.322 146 c C 0.124 174.183 174.090 -0.051 0.000 1.398 146 c CA -0.159 56.117 56.329 -0.088 0.000 1.339 146 c CB 1.241 43.672 42.510 -0.133 0.000 1.668 146 c HN 2.386 nan 8.230 nan 0.000 0.462 147 G N -0.009 108.764 108.800 -0.046 0.000 2.742 147 G HA2 0.621 4.580 3.960 -0.001 0.000 0.296 147 G HA3 0.621 4.580 3.960 -0.001 0.000 0.296 147 G C -1.400 173.483 174.900 -0.028 0.000 1.436 147 G CA -0.512 44.571 45.100 -0.027 0.000 0.928 147 G HN 1.183 nan 8.290 nan 0.000 0.520 148 V N 0.761 120.663 119.914 -0.020 0.000 2.686 148 V HA 0.218 4.337 4.120 -0.001 0.000 0.295 148 V C 0.673 176.754 176.094 -0.021 0.000 1.055 148 V CA -0.526 61.762 62.300 -0.020 0.000 1.050 148 V CB 1.587 33.403 31.823 -0.012 0.000 0.984 148 V HN 0.504 nan 8.190 nan 0.000 0.482 149 V N 4.806 124.702 119.914 -0.030 0.000 2.397 149 V HA 0.464 4.583 4.120 -0.001 0.000 0.262 149 V C 0.900 176.980 176.094 -0.023 0.000 1.047 149 V CA 0.443 62.725 62.300 -0.029 0.000 1.003 149 V CB 0.391 32.185 31.823 -0.048 0.000 1.037 149 V HN 1.041 nan 8.190 nan 0.000 0.480 150 G N 4.415 113.207 108.800 -0.014 0.000 2.489 150 G HA2 0.687 4.647 3.960 -0.001 0.000 0.327 150 G HA3 0.687 4.647 3.960 -0.001 0.000 0.327 150 G C -0.709 174.186 174.900 -0.008 0.000 1.189 150 G CA -1.022 44.071 45.100 -0.011 0.000 0.962 150 G HN 0.574 nan 8.290 nan 0.000 0.486 151 L N 0.716 121.935 121.223 -0.007 0.000 2.439 151 L HA 0.441 4.780 4.340 -0.001 0.000 0.269 151 L C 0.687 177.556 176.870 -0.002 0.000 1.179 151 L CA -0.199 54.638 54.840 -0.004 0.000 0.828 151 L CB 0.996 43.053 42.059 -0.004 0.000 1.106 151 L HN 0.630 nan 8.230 nan 0.000 0.467 152 T N -0.399 114.155 114.554 -0.001 0.000 2.865 152 T HA 0.673 5.022 4.350 -0.001 0.000 0.294 152 T C -2.474 172.226 174.700 0.000 0.000 1.119 152 T CA -1.383 60.717 62.100 -0.000 0.000 1.007 152 T CB 1.555 70.424 68.868 0.001 0.000 1.225 152 T HN 0.308 nan 8.240 nan 0.000 0.515 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726