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 2sns_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFNKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKPNNT HEQHLRKSEA QAKKEKLNIW S 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 0.000 177.543 177.584 -0.069 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 T N 0.042 114.561 114.554 -0.058 0.000 1.735 2 T HA -0.387 3.947 4.350 -0.026 0.000 0.071 2 T C 1.508 176.180 174.700 -0.047 0.000 1.770 2 T CA 3.004 65.073 62.100 -0.052 0.000 0.690 2 T CB -1.642 67.188 68.868 -0.065 0.000 0.762 2 T HN 1.313 nan 8.240 nan 0.000 0.385 3 S N -0.042 115.629 115.700 -0.049 0.000 2.439 3 S HA 0.075 4.529 4.470 -0.026 0.000 0.224 3 S C 2.072 176.651 174.600 -0.036 0.000 1.029 3 S CA 1.238 59.417 58.200 -0.035 0.000 0.946 3 S CB -0.914 62.270 63.200 -0.026 0.000 0.797 3 S HN 0.966 nan 8.310 nan 0.000 0.504 4 T N 1.418 115.934 114.554 -0.062 0.000 2.276 4 T HA -0.332 4.002 4.350 -0.026 0.000 0.194 4 T C 0.697 175.400 174.700 0.004 0.000 1.588 4 T CA 2.711 64.784 62.100 -0.045 0.000 0.984 4 T CB -0.410 68.396 68.868 -0.104 0.000 0.784 4 T HN 0.407 nan 8.240 nan 0.000 0.455 5 K N -0.240 120.153 120.400 -0.012 0.000 3.050 5 K HA -0.056 4.248 4.320 -0.026 0.000 0.240 5 K C -0.126 176.466 176.600 -0.012 0.000 1.232 5 K CA 1.600 57.881 56.287 -0.010 0.000 0.731 5 K CB -1.405 31.093 32.500 -0.004 0.000 1.650 5 K HN 0.739 nan 8.250 nan 0.000 0.529 6 K N -1.154 119.234 120.400 -0.020 0.000 7.924 6 K HA -0.112 4.192 4.320 -0.026 0.000 0.198 6 K C -1.188 175.399 176.600 -0.023 0.000 1.601 6 K CA 1.141 57.411 56.287 -0.028 0.000 0.919 6 K CB -1.303 31.175 32.500 -0.037 0.000 0.430 6 K HN 0.162 nan 8.250 nan 0.000 0.423 7 L N 1.659 122.867 121.223 -0.025 0.000 2.371 7 L HA 0.387 4.711 4.340 -0.026 0.000 0.272 7 L C 0.577 177.478 176.870 0.052 0.000 1.124 7 L CA -0.610 54.226 54.840 -0.006 0.000 0.816 7 L CB 0.812 42.866 42.059 -0.009 0.000 1.129 7 L HN 0.514 nan 8.230 nan 0.000 0.448 8 H N 2.657 121.684 119.070 -0.072 0.000 2.502 8 H HA 0.394 4.934 4.556 -0.026 0.000 0.338 8 H C -0.950 174.380 175.328 0.004 0.000 1.155 8 H CA -0.578 55.445 56.048 -0.042 0.000 1.237 8 H CB 1.232 30.966 29.762 -0.046 0.000 1.534 8 H HN 0.381 nan 8.280 nan 0.000 0.523 9 K N 3.532 123.673 120.400 -0.431 0.000 2.425 9 K HA 0.219 4.523 4.320 -0.026 0.000 0.259 9 K C -0.723 175.697 176.600 -0.300 0.000 0.978 9 K CA -0.517 55.615 56.287 -0.258 0.000 0.883 9 K CB 1.574 33.922 32.500 -0.254 0.000 1.110 9 K HN 0.582 nan 8.250 nan 0.000 0.436 10 E N 4.176 124.356 120.200 -0.034 0.000 2.191 10 E HA 0.215 4.549 4.350 -0.026 0.000 0.278 10 E C -2.137 174.529 176.600 0.110 0.000 0.972 10 E CA -2.143 54.319 56.400 0.103 0.000 0.804 10 E CB 1.240 31.206 29.700 0.444 0.000 1.110 10 E HN 0.271 nan 8.360 nan 0.000 0.394 11 P HA 0.095 nan 4.420 nan 0.000 0.278 11 P C -1.039 176.318 177.300 0.095 0.000 1.268 11 P CA -0.078 63.056 63.100 0.056 0.000 0.813 11 P CB 0.477 32.196 31.700 0.031 0.000 1.180 12 A N -2.335 120.514 122.820 0.049 0.000 2.519 12 A HA 0.510 4.815 4.320 -0.026 0.000 0.298 12 A C -1.218 176.370 177.584 0.006 0.000 0.963 12 A CA -0.608 51.454 52.037 0.041 0.000 0.624 12 A CB -0.223 18.781 19.000 0.007 0.000 1.356 12 A HN 0.466 nan 8.150 nan 0.000 0.441 13 T N 1.834 116.391 114.554 0.004 0.000 2.807 13 T HA 0.584 4.918 4.350 -0.026 0.000 0.279 13 T C 0.000 174.694 174.700 -0.010 0.000 0.993 13 T CA -0.553 61.545 62.100 -0.003 0.000 0.970 13 T CB 1.367 70.238 68.868 0.004 0.000 0.950 13 T HN 1.000 nan 8.240 nan 0.000 0.441 14 L N 4.917 126.130 121.223 -0.016 0.000 2.410 14 L HA 0.353 4.677 4.340 -0.026 0.000 0.273 14 L C -0.045 176.822 176.870 -0.005 0.000 1.152 14 L CA 0.094 54.923 54.840 -0.018 0.000 0.855 14 L CB 0.111 42.156 42.059 -0.022 0.000 1.129 14 L HN 0.803 nan 8.230 nan 0.000 0.463 15 I N 3.615 124.187 120.570 0.002 0.000 3.341 15 I HA 0.162 4.316 4.170 -0.026 0.000 0.243 15 I C 0.456 176.577 176.117 0.007 0.000 1.094 15 I CA 0.049 61.355 61.300 0.010 0.000 1.507 15 I CB 0.302 38.316 38.000 0.023 0.000 1.441 15 I HN 0.553 nan 8.210 nan 0.000 0.465 16 K N 1.275 121.682 120.400 0.011 0.000 2.535 16 K HA 0.560 4.865 4.320 -0.026 0.000 0.251 16 K C -1.635 174.971 176.600 0.009 0.000 0.942 16 K CA -0.417 55.875 56.287 0.008 0.000 0.798 16 K CB 2.570 35.076 32.500 0.010 0.000 1.267 16 K HN 0.144 nan 8.250 nan 0.000 0.434 17 A N 5.364 128.186 122.820 0.004 0.000 2.290 17 A HA 0.395 4.699 4.320 -0.026 0.000 0.310 17 A C 1.188 178.775 177.584 0.007 0.000 1.202 17 A CA -0.601 51.439 52.037 0.005 0.000 0.837 17 A CB 0.199 19.200 19.000 0.001 0.000 1.139 17 A HN 0.702 nan 8.150 nan 0.000 0.509 18 I N 0.869 121.443 120.570 0.007 0.000 2.260 18 I HA 0.073 4.227 4.170 -0.026 0.000 0.237 18 I C 0.738 176.858 176.117 0.005 0.000 1.075 18 I CA 1.032 62.334 61.300 0.003 0.000 1.376 18 I CB -0.800 37.197 38.000 -0.005 0.000 1.107 18 I HN 0.816 nan 8.210 nan 0.000 0.420 19 D N -0.758 119.646 120.400 0.007 0.000 3.236 19 D HA 0.159 4.783 4.640 -0.026 0.000 0.325 19 D C 1.034 177.349 176.300 0.026 0.000 1.352 19 D CA 0.154 54.163 54.000 0.015 0.000 0.979 19 D CB 0.210 41.013 40.800 0.006 0.000 1.410 19 D HN 0.012 nan 8.370 nan 0.000 0.588 20 G N 0.018 108.838 108.800 0.032 0.000 2.511 20 G HA2 -0.237 3.708 3.960 -0.026 0.000 0.216 20 G HA3 -0.237 3.708 3.960 -0.026 0.000 0.216 20 G C 0.982 175.901 174.900 0.031 0.000 1.218 20 G CA 1.849 46.978 45.100 0.049 0.000 0.788 20 G HN 0.713 nan 8.290 nan 0.000 0.560 21 D N -0.621 119.782 120.400 0.005 0.000 2.347 21 D HA 0.061 4.685 4.640 -0.026 0.000 0.215 21 D C 0.465 176.750 176.300 -0.025 0.000 0.976 21 D CA 0.566 54.557 54.000 -0.016 0.000 0.884 21 D CB -0.204 40.573 40.800 -0.038 0.000 0.915 21 D HN 0.176 nan 8.370 nan 0.000 0.526 22 T N 0.245 114.790 114.554 -0.015 0.000 2.879 22 T HA 0.544 4.878 4.350 -0.026 0.000 0.290 22 T C -0.715 173.993 174.700 0.015 0.000 0.993 22 T CA -0.677 61.418 62.100 -0.008 0.000 0.975 22 T CB 2.165 71.011 68.868 -0.038 0.000 0.981 22 T HN 0.127 nan 8.240 nan 0.000 0.439 23 V N 1.355 121.295 119.914 0.045 0.000 3.188 23 V HA 0.719 4.824 4.120 -0.026 0.000 0.305 23 V C -1.746 174.404 176.094 0.094 0.000 1.232 23 V CA -1.214 61.113 62.300 0.045 0.000 1.043 23 V CB 2.322 34.155 31.823 0.017 0.000 1.068 23 V HN 0.744 nan 8.190 nan 0.000 0.439 24 K N 3.338 123.780 120.400 0.071 0.000 2.234 24 K HA 0.709 5.013 4.320 -0.026 0.000 0.277 24 K C -1.080 175.567 176.600 0.077 0.000 1.038 24 K CA -0.307 56.043 56.287 0.104 0.000 0.888 24 K CB 1.340 33.880 32.500 0.067 0.000 1.091 24 K HN 0.627 nan 8.250 nan 0.000 0.467 25 L N 2.710 124.004 121.223 0.118 0.000 2.323 25 L HA 0.481 4.806 4.340 -0.026 0.000 0.265 25 L C -0.070 176.867 176.870 0.112 0.000 1.012 25 L CA -1.048 53.804 54.840 0.020 0.000 0.820 25 L CB 1.789 43.710 42.059 -0.229 0.000 1.334 25 L HN 0.556 nan 8.230 nan 0.000 0.427 26 M N 2.222 121.866 119.600 0.072 0.000 3.568 26 M HA 0.170 4.635 4.480 -0.026 0.000 0.213 26 M C -0.883 175.481 176.300 0.107 0.000 1.256 26 M CA -0.524 54.829 55.300 0.088 0.000 1.418 26 M CB -0.247 32.377 32.600 0.041 0.000 1.102 26 M HN 0.378 nan 8.290 nan 0.000 0.599 27 Y N 2.550 122.890 120.300 0.067 0.000 2.730 27 Y HA 0.157 4.692 4.550 -0.026 0.000 0.354 27 Y C 0.281 176.241 175.900 0.099 0.000 1.139 27 Y CA 0.067 58.216 58.100 0.081 0.000 1.516 27 Y CB -0.236 38.327 38.460 0.172 0.000 1.204 27 Y HN 0.563 nan 8.280 nan 0.000 0.520 28 K N 4.757 124.933 120.400 -0.373 0.000 5.420 28 K HA -0.121 4.183 4.320 -0.026 0.000 0.407 28 K C 0.264 176.768 176.600 -0.159 0.000 1.074 28 K CA 0.715 56.788 56.287 -0.357 0.000 1.247 28 K CB -1.430 30.695 32.500 -0.626 0.000 1.725 28 K HN 1.477 nan 8.250 nan 0.000 0.408 29 G N 3.248 112.000 108.800 -0.080 0.000 2.776 29 G HA2 -0.121 3.823 3.960 -0.026 0.000 0.343 29 G HA3 -0.121 3.823 3.960 -0.026 0.000 0.343 29 G C -0.547 174.344 174.900 -0.016 0.000 0.103 29 G CA 0.875 45.956 45.100 -0.033 0.000 1.240 29 G HN 0.734 nan 8.290 nan 0.000 0.553 30 Q N 1.004 120.811 119.800 0.013 0.000 3.661 30 Q HA -0.070 4.254 4.340 -0.026 0.000 0.114 30 Q C -2.724 173.315 176.000 0.065 0.000 0.938 30 Q CA -0.337 55.485 55.803 0.032 0.000 1.303 30 Q CB -0.087 28.669 28.738 0.030 0.000 0.991 30 Q HN 0.631 nan 8.270 nan 0.000 0.587 31 P HA 0.326 nan 4.420 nan 0.000 0.271 31 P C -0.274 177.083 177.300 0.095 0.000 1.218 31 P CA -0.042 63.102 63.100 0.074 0.000 0.780 31 P CB 0.773 32.502 31.700 0.048 0.000 0.901 32 M N 1.079 120.762 119.600 0.139 0.000 2.523 32 M HA 0.192 4.656 4.480 -0.026 0.000 0.287 32 M C -0.809 175.611 176.300 0.200 0.000 1.160 32 M CA -0.423 54.959 55.300 0.135 0.000 0.902 32 M CB 2.863 35.576 32.600 0.189 0.000 1.752 32 M HN 0.408 nan 8.290 nan 0.000 0.504 33 T N 0.197 114.795 114.554 0.073 0.000 2.867 33 T HA 0.750 5.084 4.350 -0.026 0.000 0.282 33 T C -1.085 173.622 174.700 0.012 0.000 1.000 33 T CA -0.245 61.916 62.100 0.102 0.000 1.042 33 T CB 0.777 69.653 68.868 0.013 0.000 0.973 33 T HN 0.353 nan 8.240 nan 0.000 0.465 34 F N 1.669 121.573 119.950 -0.077 0.000 2.532 34 F HA 0.695 5.206 4.527 -0.027 0.000 0.321 34 F C 0.331 176.058 175.800 -0.121 0.000 1.089 34 F CA -1.120 56.814 58.000 -0.111 0.000 0.926 34 F CB 2.210 41.149 39.000 -0.102 0.000 1.168 34 F HN 0.446 nan 8.300 nan 0.000 0.459 35 R N 2.906 123.387 120.500 -0.031 0.000 2.460 35 R HA 0.478 4.802 4.340 -0.026 0.000 0.303 35 R C -1.257 174.986 176.300 -0.095 0.000 0.968 35 R CA -0.797 55.247 56.100 -0.094 0.000 0.889 35 R CB 0.725 30.917 30.300 -0.180 0.000 1.123 35 R HN 0.671 nan 8.270 nan 0.000 0.455 36 L N 6.307 127.471 121.223 -0.099 0.000 2.485 36 L HA 0.178 4.502 4.340 -0.026 0.000 0.279 36 L C 0.288 177.067 176.870 -0.153 0.000 1.124 36 L CA -0.228 54.549 54.840 -0.105 0.000 0.888 36 L CB 0.023 42.051 42.059 -0.052 0.000 1.217 36 L HN 0.456 nan 8.230 nan 0.000 0.464 37 L N 5.649 126.726 121.223 -0.244 0.000 2.559 37 L HA -0.098 4.227 4.340 -0.026 0.000 0.282 37 L C 0.255 177.102 176.870 -0.038 0.000 1.232 37 L CA -0.358 54.334 54.840 -0.247 0.000 0.885 37 L CB 0.114 41.844 42.059 -0.548 0.000 1.131 37 L HN 0.512 nan 8.230 nan 0.000 0.498 38 L N 3.352 124.646 121.223 0.119 0.000 3.592 38 L HA -0.162 4.163 4.340 -0.026 0.000 0.633 38 L C -0.803 176.198 176.870 0.219 0.000 1.071 38 L CA 0.337 55.339 54.840 0.269 0.000 1.090 38 L CB -1.882 40.353 42.059 0.293 0.000 1.328 38 L HN 0.342 nan 8.230 nan 0.000 0.786 39 V N 0.291 120.352 119.914 0.246 0.000 2.705 39 V HA 0.498 4.602 4.120 -0.026 0.000 0.251 39 V C -1.119 175.072 176.094 0.162 0.000 1.810 39 V CA -0.311 62.092 62.300 0.172 0.000 0.845 39 V CB 2.024 33.902 31.823 0.093 0.000 1.357 39 V HN 0.868 nan 8.190 nan 0.000 0.462 40 D N 2.182 122.689 120.400 0.179 0.000 2.879 40 D HA 0.758 5.382 4.640 -0.026 0.000 0.236 40 D C -0.409 175.928 176.300 0.063 0.000 1.171 40 D CA 0.104 54.194 54.000 0.151 0.000 0.868 40 D CB 2.414 43.395 40.800 0.301 0.000 1.598 40 D HN 0.728 nan 8.370 nan 0.000 0.497 41 T N 1.237 115.807 114.554 0.027 0.000 2.895 41 T HA 0.634 4.968 4.350 -0.026 0.000 0.283 41 T C -2.432 172.269 174.700 0.002 0.000 1.014 41 T CA -1.936 60.167 62.100 0.004 0.000 1.037 41 T CB 1.417 70.287 68.868 0.004 0.000 1.006 41 T HN 0.260 nan 8.240 nan 0.000 0.468 42 P HA 0.016 nan 4.420 nan 0.000 0.258 42 P C 0.232 177.534 177.300 0.003 0.000 1.172 42 P CA 0.110 63.211 63.100 0.003 0.000 0.762 42 P CB 0.318 32.032 31.700 0.024 0.000 0.764 43 E N 2.487 122.687 120.200 -0.000 0.000 2.537 43 E HA -0.086 4.249 4.350 -0.026 0.000 0.269 43 E C 1.181 177.784 176.600 0.005 0.000 1.038 43 E CA 0.932 57.330 56.400 -0.003 0.000 0.977 43 E CB 0.328 30.028 29.700 -0.001 0.000 0.973 43 E HN 0.594 nan 8.360 nan 0.000 0.456 44 T N 0.953 115.512 114.554 0.009 0.000 3.177 44 T HA 0.242 4.576 4.350 -0.026 0.000 0.262 44 T C 0.528 175.242 174.700 0.023 0.000 0.959 44 T CA 0.179 62.286 62.100 0.012 0.000 0.996 44 T CB 0.199 69.071 68.868 0.007 0.000 1.185 44 T HN 0.247 nan 8.240 nan 0.000 0.486 45 K N -0.252 120.172 120.400 0.039 0.000 2.512 45 K HA 0.563 4.867 4.320 -0.026 0.000 0.272 45 K C -0.918 175.770 176.600 0.147 0.000 1.033 45 K CA -0.832 55.492 56.287 0.062 0.000 1.096 45 K CB 0.131 32.662 32.500 0.051 0.000 1.498 45 K HN 0.423 nan 8.250 nan 0.000 0.629 46 H N 0.281 119.340 119.070 -0.019 0.000 3.477 46 H HA -0.107 4.433 4.556 -0.028 0.000 0.272 46 H C -2.133 173.189 175.328 -0.010 0.000 0.716 46 H CA -0.142 55.898 56.048 -0.014 0.000 0.816 46 H CB 0.191 29.942 29.762 -0.018 0.000 1.403 46 H HN 0.384 nan 8.280 nan 0.000 0.299 47 P HA -0.213 nan 4.420 nan 0.000 0.217 47 P C 0.768 178.085 177.300 0.029 0.000 1.150 47 P CA 1.514 64.596 63.100 -0.031 0.000 0.832 47 P CB 0.008 31.665 31.700 -0.073 0.000 0.787 48 K N 1.117 121.551 120.400 0.056 0.000 3.502 48 K HA -0.138 4.166 4.320 -0.026 0.000 0.226 48 K C 0.335 177.028 176.600 0.155 0.000 0.524 48 K CA 1.072 57.465 56.287 0.177 0.000 0.914 48 K CB -1.339 31.411 32.500 0.418 0.000 0.832 48 K HN 0.246 nan 8.250 nan 0.000 0.353 49 K N -2.297 118.152 120.400 0.082 0.000 8.054 49 K HA 0.024 4.328 4.320 -0.026 0.000 0.203 49 K C -0.151 176.469 176.600 0.032 0.000 1.597 49 K CA 0.188 56.507 56.287 0.053 0.000 0.930 49 K CB -1.080 31.454 32.500 0.057 0.000 0.414 49 K HN 0.508 nan 8.250 nan 0.000 0.429 50 G N 0.098 108.917 108.800 0.030 0.000 2.351 50 G HA2 0.193 4.138 3.960 -0.026 0.000 0.279 50 G HA3 0.193 4.138 3.960 -0.026 0.000 0.279 50 G C -1.746 173.158 174.900 0.006 0.000 1.297 50 G CA -0.283 44.825 45.100 0.013 0.000 0.886 50 G HN 0.398 nan 8.290 nan 0.000 0.493 51 V N 1.692 121.601 119.914 -0.008 0.000 2.377 51 V HA 0.264 4.369 4.120 -0.026 0.000 0.254 51 V C 0.564 176.640 176.094 -0.031 0.000 1.060 51 V CA 0.353 62.642 62.300 -0.018 0.000 1.068 51 V CB -0.148 31.659 31.823 -0.028 0.000 1.113 51 V HN 0.564 nan 8.190 nan 0.000 0.484 52 E N 5.837 126.026 120.200 -0.019 0.000 2.415 52 E HA 0.065 4.399 4.350 -0.026 0.000 0.260 52 E C 0.273 176.846 176.600 -0.045 0.000 1.016 52 E CA -0.022 56.365 56.400 -0.022 0.000 0.924 52 E CB 0.366 30.064 29.700 -0.002 0.000 0.961 52 E HN 0.441 nan 8.360 nan 0.000 0.459 53 K N 3.177 123.518 120.400 -0.097 0.000 2.438 53 K HA -0.193 4.111 4.320 -0.026 0.000 0.270 53 K C -0.732 175.762 176.600 -0.177 0.000 1.095 53 K CA 1.027 57.140 56.287 -0.291 0.000 1.174 53 K CB -0.079 32.190 32.500 -0.385 0.000 0.830 53 K HN 0.618 nan 8.250 nan 0.000 0.487 54 Y N -0.646 119.614 120.300 -0.067 0.000 4.629 54 Y HA -0.227 4.319 4.550 -0.006 0.000 0.247 54 Y C 1.124 176.986 175.900 -0.063 0.000 1.106 54 Y CA 0.583 58.636 58.100 -0.077 0.000 2.131 54 Y CB -1.962 36.425 38.460 -0.122 0.000 1.614 54 Y HN 0.795 nan 8.280 nan 0.000 0.714 55 G N 0.043 108.863 108.800 0.034 0.000 2.564 55 G HA2 0.008 3.952 3.960 -0.026 0.000 0.212 55 G HA3 0.008 3.952 3.960 -0.026 0.000 0.212 55 G C -0.290 174.622 174.900 0.021 0.000 1.199 55 G CA 1.075 46.188 45.100 0.022 0.000 0.832 55 G HN 0.340 nan 8.290 nan 0.000 0.565 56 P HA -0.179 nan 4.420 nan 0.000 0.213 56 P C 1.468 178.787 177.300 0.032 0.000 1.170 56 P CA 1.846 64.953 63.100 0.012 0.000 0.902 56 P CB -0.183 31.515 31.700 -0.003 0.000 0.789 57 E N 0.840 121.064 120.200 0.040 0.000 2.023 57 E HA -0.183 4.151 4.350 -0.026 0.000 0.196 57 E C 2.270 178.919 176.600 0.082 0.000 1.003 57 E CA 1.548 57.989 56.400 0.068 0.000 0.809 57 E CB -1.578 28.172 29.700 0.083 0.000 0.755 57 E HN 0.195 nan 8.360 nan 0.000 0.449 58 A N 1.296 124.157 122.820 0.069 0.000 2.159 58 A HA -0.203 4.101 4.320 -0.026 0.000 0.222 58 A C 2.198 179.825 177.584 0.072 0.000 1.163 58 A CA 2.044 54.109 52.037 0.046 0.000 0.664 58 A CB -0.545 18.473 19.000 0.030 0.000 0.803 58 A HN 0.273 nan 8.150 nan 0.000 0.470 59 S N -1.498 114.245 115.700 0.073 0.000 2.512 59 S HA 0.398 4.852 4.470 -0.026 0.000 0.216 59 S C 1.453 176.106 174.600 0.087 0.000 1.006 59 S CA 0.313 58.556 58.200 0.071 0.000 0.915 59 S CB 0.394 63.618 63.200 0.041 0.000 0.824 59 S HN 0.767 nan 8.310 nan 0.000 0.497 60 A N 0.076 122.959 122.820 0.106 0.000 2.359 60 A HA 0.483 4.787 4.320 -0.026 0.000 0.240 60 A C 0.906 178.590 177.584 0.166 0.000 1.306 60 A CA -0.042 52.056 52.037 0.102 0.000 0.898 60 A CB -0.540 18.514 19.000 0.090 0.000 0.956 60 A HN 0.483 nan 8.150 nan 0.000 0.497 61 F N -1.284 118.670 119.950 0.007 0.000 2.421 61 F HA 0.044 4.557 4.527 -0.024 0.000 0.270 61 F C 2.503 178.304 175.800 0.002 0.000 0.894 61 F CA 1.416 59.419 58.000 0.006 0.000 1.128 61 F CB -0.084 38.920 39.000 0.007 0.000 1.011 61 F HN 0.204 nan 8.300 nan 0.000 0.788 62 T N 0.435 115.102 114.554 0.189 0.000 2.708 62 T HA -0.225 4.110 4.350 -0.026 0.000 0.266 62 T C 2.070 176.760 174.700 -0.015 0.000 1.037 62 T CA 1.922 64.068 62.100 0.076 0.000 1.146 62 T CB -0.611 68.314 68.868 0.096 0.000 0.865 62 T HN 0.379 nan 8.240 nan 0.000 0.435 63 K N 1.903 122.303 120.400 0.000 0.000 1.980 63 K HA -0.301 4.003 4.320 -0.026 0.000 0.231 63 K C 2.320 178.887 176.600 -0.055 0.000 1.018 63 K CA 2.227 58.503 56.287 -0.018 0.000 1.063 63 K CB -0.649 31.848 32.500 -0.005 0.000 0.731 63 K HN 0.535 nan 8.250 nan 0.000 0.456 64 K N 0.836 121.195 120.400 -0.068 0.000 1.986 64 K HA -0.340 3.964 4.320 -0.026 0.000 0.230 64 K C 2.200 178.725 176.600 -0.126 0.000 1.048 64 K CA 2.558 58.790 56.287 -0.091 0.000 1.008 64 K CB -0.841 31.595 32.500 -0.106 0.000 0.737 64 K HN 0.596 nan 8.250 nan 0.000 0.447 65 M N 0.873 120.342 119.600 -0.218 0.000 2.211 65 M HA -0.298 4.166 4.480 -0.026 0.000 0.244 65 M C 1.918 178.143 176.300 -0.124 0.000 1.077 65 M CA 2.873 58.030 55.300 -0.238 0.000 1.053 65 M CB -0.241 32.140 32.600 -0.364 0.000 1.347 65 M HN 0.340 nan 8.290 nan 0.000 0.395 66 V N -2.083 117.776 119.914 -0.092 0.000 2.535 66 V HA -0.118 3.986 4.120 -0.026 0.000 0.246 66 V C 1.864 177.930 176.094 -0.047 0.000 1.045 66 V CA 1.791 64.058 62.300 -0.056 0.000 1.058 66 V CB -1.067 30.730 31.823 -0.043 0.000 0.689 66 V HN 0.482 nan 8.190 nan 0.000 0.461 67 E N 1.236 121.406 120.200 -0.050 0.000 2.028 67 E HA -0.170 4.164 4.350 -0.026 0.000 0.191 67 E C 2.015 178.591 176.600 -0.039 0.000 0.988 67 E CA 1.462 57.839 56.400 -0.038 0.000 0.799 67 E CB -0.314 29.365 29.700 -0.035 0.000 0.755 67 E HN 0.668 nan 8.360 nan 0.000 0.447 68 N N 0.469 119.137 118.700 -0.053 0.000 2.519 68 N HA -0.046 4.679 4.740 -0.026 0.000 0.186 68 N C 0.093 175.578 175.510 -0.041 0.000 1.062 68 N CA -0.248 52.772 53.050 -0.049 0.000 0.910 68 N CB 0.122 38.569 38.487 -0.066 0.000 0.958 68 N HN 0.017 nan 8.380 nan 0.000 0.445 69 A N 1.431 124.227 122.820 -0.041 0.000 2.354 69 A HA 0.120 4.424 4.320 -0.026 0.000 0.269 69 A C 1.132 178.704 177.584 -0.020 0.000 1.109 69 A CA -0.490 51.530 52.037 -0.029 0.000 0.800 69 A CB 0.579 19.562 19.000 -0.028 0.000 1.045 69 A HN 0.258 nan 8.150 nan 0.000 0.489 70 K N 1.198 121.590 120.400 -0.014 0.000 2.379 70 K HA 0.107 4.412 4.320 -0.026 0.000 0.194 70 K C 0.220 176.815 176.600 -0.008 0.000 1.031 70 K CA 0.771 57.052 56.287 -0.011 0.000 1.037 70 K CB -0.049 32.445 32.500 -0.009 0.000 0.824 70 K HN 0.702 nan 8.250 nan 0.000 0.516 71 K N 0.066 120.462 120.400 -0.006 0.000 2.597 71 K HA 0.491 4.796 4.320 -0.026 0.000 0.282 71 K C -1.685 174.917 176.600 0.003 0.000 0.975 71 K CA -0.888 55.398 56.287 -0.002 0.000 0.867 71 K CB 1.527 34.027 32.500 -0.001 0.000 1.465 71 K HN 0.011 nan 8.250 nan 0.000 0.417 72 I N 0.730 121.303 120.570 0.005 0.000 2.918 72 I HA 0.283 4.437 4.170 -0.026 0.000 0.301 72 I C -1.364 174.768 176.117 0.024 0.000 1.312 72 I CA -0.650 60.661 61.300 0.018 0.000 1.007 72 I CB 2.784 40.781 38.000 -0.004 0.000 1.281 72 I HN 0.755 nan 8.210 nan 0.000 0.440 73 E N 2.910 123.148 120.200 0.063 0.000 2.359 73 E HA 0.757 5.091 4.350 -0.026 0.000 0.266 73 E C -1.430 175.242 176.600 0.119 0.000 0.920 73 E CA -1.068 55.376 56.400 0.072 0.000 0.788 73 E CB 2.897 32.622 29.700 0.041 0.000 1.279 73 E HN 0.342 nan 8.360 nan 0.000 0.438 74 V N -1.954 118.023 119.914 0.106 0.000 2.604 74 V HA 0.551 4.655 4.120 -0.026 0.000 0.305 74 V C -0.545 175.709 176.094 0.267 0.000 1.043 74 V CA -0.823 61.547 62.300 0.116 0.000 0.888 74 V CB 1.661 33.410 31.823 -0.123 0.000 0.995 74 V HN 0.747 nan 8.190 nan 0.000 0.429 75 E N 3.034 123.479 120.200 0.409 0.000 2.155 75 E HA 0.501 4.835 4.350 -0.026 0.000 0.264 75 E C -1.464 175.438 176.600 0.504 0.000 0.886 75 E CA -0.652 56.024 56.400 0.460 0.000 0.752 75 E CB 1.337 31.465 29.700 0.714 0.000 1.133 75 E HN 0.714 nan 8.360 nan 0.000 0.414 76 F N 2.775 122.830 119.950 0.175 0.000 2.399 76 F HA 0.170 4.681 4.527 -0.026 0.000 0.342 76 F C 1.441 177.350 175.800 0.181 0.000 1.106 76 F CA -0.151 57.917 58.000 0.113 0.000 1.196 76 F CB 0.833 39.872 39.000 0.066 0.000 1.163 76 F HN 0.566 nan 8.300 nan 0.000 0.547 77 N N 1.480 120.358 118.700 0.297 0.000 2.216 77 N HA 0.084 4.808 4.740 -0.026 0.000 0.261 77 N C 0.579 176.154 175.510 0.109 0.000 1.300 77 N CA 0.019 53.214 53.050 0.242 0.000 0.938 77 N CB 0.339 38.959 38.487 0.222 0.000 1.042 77 N HN 0.528 nan 8.380 nan 0.000 0.438 78 K N -1.070 119.392 120.400 0.103 0.000 2.517 78 K HA 0.220 4.524 4.320 -0.026 0.000 0.210 78 K C 0.353 176.997 176.600 0.073 0.000 1.166 78 K CA -0.320 56.003 56.287 0.059 0.000 1.030 78 K CB 1.642 34.168 32.500 0.044 0.000 0.974 78 K HN 0.387 nan 8.250 nan 0.000 0.585 79 G N 1.042 109.898 108.800 0.094 0.000 2.882 79 G HA2 0.137 4.082 3.960 -0.026 0.000 0.164 79 G HA3 0.137 4.082 3.960 -0.026 0.000 0.164 79 G C -0.461 174.485 174.900 0.077 0.000 1.429 79 G CA -0.277 44.871 45.100 0.080 0.000 1.059 79 G HN -0.024 nan 8.290 nan 0.000 0.581 80 Q N 0.015 119.836 119.800 0.035 0.000 2.392 80 Q HA 0.346 4.671 4.340 -0.026 0.000 0.262 80 Q C 1.304 177.315 176.000 0.017 0.000 1.003 80 Q CA -0.202 55.608 55.803 0.011 0.000 0.888 80 Q CB 0.768 29.477 28.738 -0.050 0.000 1.260 80 Q HN 0.326 nan 8.270 nan 0.000 0.435 81 R N 0.260 120.766 120.500 0.011 0.000 2.161 81 R HA 0.070 4.395 4.340 -0.026 0.000 0.213 81 R C 0.534 176.669 176.300 -0.275 0.000 1.055 81 R CA 0.972 57.019 56.100 -0.089 0.000 0.996 81 R CB -0.080 30.162 30.300 -0.097 0.000 0.901 81 R HN 0.862 nan 8.270 nan 0.000 0.456 82 T N -0.928 113.502 114.554 -0.207 0.000 2.868 82 T HA 0.345 4.680 4.350 -0.026 0.000 0.306 82 T C -1.174 173.422 174.700 -0.173 0.000 1.224 82 T CA -1.097 60.860 62.100 -0.239 0.000 1.012 82 T CB 2.599 71.313 68.868 -0.257 0.000 1.221 82 T HN 0.027 nan 8.240 nan 0.000 0.499 83 D N 0.255 120.561 120.400 -0.157 0.000 2.387 83 D HA 0.228 4.852 4.640 -0.026 0.000 0.255 83 D C 0.248 176.496 176.300 -0.087 0.000 1.081 83 D CA -0.962 52.969 54.000 -0.115 0.000 0.994 83 D CB 0.789 41.539 40.800 -0.084 0.000 1.127 83 D HN 0.841 nan 8.370 nan 0.000 0.513 84 K N 0.948 121.262 120.400 -0.144 0.000 1.981 84 K HA -0.035 4.269 4.320 -0.026 0.000 0.220 84 K C -0.897 175.381 176.600 -0.537 0.000 1.176 84 K CA 0.311 56.424 56.287 -0.289 0.000 1.181 84 K CB -0.791 31.505 32.500 -0.341 0.000 1.218 84 K HN 0.700 nan 8.250 nan 0.000 0.260 85 Y N -0.206 120.044 120.300 -0.083 0.000 2.654 85 Y HA 0.052 4.587 4.550 -0.025 0.000 0.317 85 Y C 1.237 177.082 175.900 -0.091 0.000 0.905 85 Y CA -0.153 57.901 58.100 -0.078 0.000 0.918 85 Y CB 0.850 39.258 38.460 -0.086 0.000 1.421 85 Y HN 0.623 nan 8.280 nan 0.000 0.569 86 G N 1.447 110.258 108.800 0.019 0.000 2.184 86 G HA2 -0.218 3.726 3.960 -0.026 0.000 0.206 86 G HA3 -0.218 3.726 3.960 -0.026 0.000 0.206 86 G C -0.202 174.618 174.900 -0.134 0.000 0.995 86 G CA -0.240 44.825 45.100 -0.059 0.000 0.651 86 G HN 0.210 nan 8.290 nan 0.000 0.511 87 R N 0.991 121.419 120.500 -0.120 0.000 2.196 87 R HA 0.560 4.884 4.340 -0.026 0.000 0.340 87 R C 0.848 176.944 176.300 -0.341 0.000 1.043 87 R CA -0.133 55.832 56.100 -0.226 0.000 0.883 87 R CB 1.130 31.339 30.300 -0.152 0.000 1.078 87 R HN 0.298 nan 8.270 nan 0.000 0.462 88 G N 3.365 111.787 108.800 -0.629 0.000 2.527 88 G HA2 0.366 4.310 3.960 -0.026 0.000 0.248 88 G HA3 0.366 4.310 3.960 -0.026 0.000 0.248 88 G C -0.312 174.320 174.900 -0.447 0.000 1.231 88 G CA -0.715 43.971 45.100 -0.690 0.000 0.838 88 G HN 0.431 nan 8.290 nan 0.000 0.570 89 L N 0.892 121.935 121.223 -0.301 0.000 2.333 89 L HA 0.821 5.145 4.340 -0.026 0.000 0.280 89 L C 0.297 177.086 176.870 -0.135 0.000 1.004 89 L CA -0.563 54.161 54.840 -0.193 0.000 0.820 89 L CB 1.794 43.715 42.059 -0.230 0.000 1.247 89 L HN 0.748 nan 8.230 nan 0.000 0.416 90 A N 1.388 124.138 122.820 -0.117 0.000 2.586 90 A HA 0.631 4.935 4.320 -0.026 0.000 0.290 90 A C -1.203 176.235 177.584 -0.243 0.000 1.086 90 A CA -0.590 51.371 52.037 -0.127 0.000 0.665 90 A CB 0.676 19.774 19.000 0.164 0.000 1.279 90 A HN 0.593 nan 8.150 nan 0.000 0.423 91 Y N 0.671 121.001 120.300 0.051 0.000 2.596 91 Y HA 0.364 4.898 4.550 -0.027 0.000 0.316 91 Y C 0.334 176.017 175.900 -0.363 0.000 1.156 91 Y CA -0.642 57.365 58.100 -0.154 0.000 1.300 91 Y CB -0.878 37.470 38.460 -0.186 0.000 1.130 91 Y HN 0.401 nan 8.280 nan 0.000 0.518 92 I N 0.626 121.164 120.570 -0.052 0.000 2.907 92 I HA -0.371 3.783 4.170 -0.026 0.000 0.201 92 I C -0.524 175.500 176.117 -0.155 0.000 0.920 92 I CA 1.022 62.283 61.300 -0.065 0.000 2.606 92 I CB -0.575 37.369 38.000 -0.094 0.000 0.713 92 I HN 0.205 nan 8.210 nan 0.000 0.360 93 Y N 4.282 124.602 120.300 0.033 0.000 2.387 93 Y HA 0.703 5.238 4.550 -0.025 0.000 0.336 93 Y C 0.380 176.280 175.900 -0.000 0.000 1.067 93 Y CA -0.780 57.337 58.100 0.028 0.000 1.114 93 Y CB 1.872 40.349 38.460 0.028 0.000 1.208 93 Y HN 0.645 nan 8.280 nan 0.000 0.458 94 A N 2.550 125.459 122.820 0.149 0.000 2.605 94 A HA 0.485 4.789 4.320 -0.026 0.000 0.293 94 A C -0.555 177.069 177.584 0.066 0.000 1.216 94 A CA -0.592 51.486 52.037 0.069 0.000 0.742 94 A CB 0.084 19.094 19.000 0.017 0.000 1.170 94 A HN 0.915 nan 8.150 nan 0.000 0.443 95 D N 1.560 121.994 120.400 0.057 0.000 2.907 95 D HA -0.200 4.424 4.640 -0.026 0.000 0.226 95 D C 1.122 177.455 176.300 0.055 0.000 1.141 95 D CA 2.493 56.516 54.000 0.038 0.000 0.779 95 D CB -1.142 39.670 40.800 0.019 0.000 1.095 95 D HN 2.011 nan 8.370 nan 0.000 0.430 96 G N -0.284 108.572 108.800 0.093 0.000 2.159 96 G HA2 -0.363 3.581 3.960 -0.026 0.000 0.256 96 G HA3 -0.363 3.581 3.960 -0.026 0.000 0.256 96 G C 0.287 175.294 174.900 0.179 0.000 0.977 96 G CA 0.712 45.877 45.100 0.108 0.000 0.652 96 G HN 0.399 nan 8.290 nan 0.000 0.531 97 K N 0.602 121.103 120.400 0.168 0.000 2.253 97 K HA 0.560 4.864 4.320 -0.026 0.000 0.277 97 K C 0.820 177.490 176.600 0.117 0.000 1.053 97 K CA -0.474 55.892 56.287 0.133 0.000 0.892 97 K CB 0.534 33.083 32.500 0.082 0.000 1.102 97 K HN 0.115 nan 8.250 nan 0.000 0.469 98 M N 5.637 125.286 119.600 0.082 0.000 2.685 98 M HA -0.030 4.434 4.480 -0.026 0.000 0.316 98 M C 0.697 176.984 176.300 -0.023 0.000 1.523 98 M CA 0.145 55.387 55.300 -0.096 0.000 1.472 98 M CB 0.241 32.796 32.600 -0.075 0.000 1.525 98 M HN 0.521 nan 8.290 nan 0.000 0.471 99 V N 3.907 123.801 119.914 -0.034 0.000 2.250 99 V HA -0.396 3.708 4.120 -0.026 0.000 0.250 99 V C 1.866 177.996 176.094 0.060 0.000 1.060 99 V CA 2.420 64.749 62.300 0.049 0.000 1.030 99 V CB -1.064 30.770 31.823 0.019 0.000 0.643 99 V HN 0.743 nan 8.190 nan 0.000 0.445 100 N N 1.445 120.154 118.700 0.016 0.000 2.061 100 N HA -0.247 4.478 4.740 -0.026 0.000 0.193 100 N C 1.759 177.303 175.510 0.057 0.000 1.030 100 N CA 2.039 55.117 53.050 0.046 0.000 0.856 100 N CB -0.664 37.869 38.487 0.077 0.000 1.023 100 N HN 0.857 nan 8.380 nan 0.000 0.424 101 E N 0.937 121.167 120.200 0.049 0.000 2.051 101 E HA 0.099 4.433 4.350 -0.026 0.000 0.189 101 E C 1.917 178.538 176.600 0.034 0.000 0.979 101 E CA 1.169 57.595 56.400 0.043 0.000 0.803 101 E CB -0.633 29.113 29.700 0.075 0.000 0.761 101 E HN 0.261 nan 8.360 nan 0.000 0.451 102 A N 1.041 123.905 122.820 0.073 0.000 1.884 102 A HA -0.197 4.107 4.320 -0.026 0.000 0.219 102 A C 2.235 179.836 177.584 0.029 0.000 1.197 102 A CA 1.923 54.033 52.037 0.123 0.000 0.637 102 A CB -0.949 18.209 19.000 0.263 0.000 0.827 102 A HN 0.357 nan 8.150 nan 0.000 0.450 103 L N -0.434 120.803 121.223 0.023 0.000 2.141 103 L HA -0.099 4.225 4.340 -0.026 0.000 0.209 103 L C 2.567 179.366 176.870 -0.119 0.000 1.094 103 L CA 1.351 56.111 54.840 -0.133 0.000 0.763 103 L CB -0.733 41.316 42.059 -0.017 0.000 0.908 103 L HN 0.246 nan 8.230 nan 0.000 0.437 104 V N -1.027 118.868 119.914 -0.032 0.000 2.323 104 V HA -0.186 3.918 4.120 -0.026 0.000 0.244 104 V C 2.599 178.688 176.094 -0.008 0.000 1.041 104 V CA 1.204 63.509 62.300 0.007 0.000 1.025 104 V CB -0.658 31.184 31.823 0.032 0.000 0.656 104 V HN 0.368 nan 8.190 nan 0.000 0.451 105 R N -0.107 120.370 120.500 -0.039 0.000 2.293 105 R HA -0.107 4.217 4.340 -0.026 0.000 0.219 105 R C 1.967 178.230 176.300 -0.062 0.000 1.091 105 R CA 0.844 56.917 56.100 -0.045 0.000 1.004 105 R CB -0.030 30.248 30.300 -0.037 0.000 0.865 105 R HN 0.474 nan 8.270 nan 0.000 0.469 106 Q N -1.294 118.427 119.800 -0.131 0.000 2.356 106 Q HA 0.113 4.437 4.340 -0.026 0.000 0.205 106 Q C 0.862 176.753 176.000 -0.181 0.000 0.901 106 Q CA 0.685 56.364 55.803 -0.206 0.000 0.938 106 Q CB 0.923 29.370 28.738 -0.485 0.000 1.081 106 Q HN 0.502 nan 8.270 nan 0.000 0.517 107 G N 0.850 109.581 108.800 -0.115 0.000 2.136 107 G HA2 -0.230 3.714 3.960 -0.026 0.000 0.242 107 G HA3 -0.230 3.714 3.960 -0.026 0.000 0.242 107 G C 0.588 175.277 174.900 -0.352 0.000 0.989 107 G CA 0.458 45.447 45.100 -0.185 0.000 0.682 107 G HN 0.384 nan 8.290 nan 0.000 0.522 108 L N -0.689 120.376 121.223 -0.264 0.000 2.640 108 L HA 0.605 4.930 4.340 -0.026 0.000 0.230 108 L C 1.208 177.984 176.870 -0.156 0.000 1.123 108 L CA 0.871 55.575 54.840 -0.227 0.000 0.900 108 L CB -0.006 41.907 42.059 -0.243 0.000 1.146 108 L HN 0.622 nan 8.230 nan 0.000 0.484 109 A N 0.037 122.776 122.820 -0.136 0.000 2.609 109 A HA 0.658 4.962 4.320 -0.026 0.000 0.291 109 A C -1.238 176.353 177.584 0.012 0.000 1.096 109 A CA -0.553 51.451 52.037 -0.055 0.000 0.684 109 A CB 2.264 21.253 19.000 -0.018 0.000 1.282 109 A HN -0.015 nan 8.150 nan 0.000 0.412 110 K N -0.034 120.402 120.400 0.060 0.000 2.328 110 K HA 0.595 4.899 4.320 -0.026 0.000 0.246 110 K C -0.920 175.783 176.600 0.171 0.000 0.955 110 K CA -0.636 55.746 56.287 0.159 0.000 0.817 110 K CB 2.144 34.710 32.500 0.110 0.000 1.208 110 K HN 1.030 nan 8.250 nan 0.000 0.432 111 V N 2.363 122.387 119.914 0.183 0.000 2.381 111 V HA 0.602 4.707 4.120 -0.026 0.000 0.257 111 V C -0.819 175.359 176.094 0.140 0.000 1.057 111 V CA 0.118 62.514 62.300 0.160 0.000 1.013 111 V CB -0.087 31.810 31.823 0.123 0.000 1.069 111 V HN 0.732 nan 8.190 nan 0.000 0.484 112 A N 5.751 128.713 122.820 0.237 0.000 2.401 112 A HA 0.875 5.179 4.320 -0.026 0.000 0.310 112 A C -0.911 177.004 177.584 0.551 0.000 1.075 112 A CA -0.763 51.331 52.037 0.096 0.000 0.746 112 A CB 0.816 19.884 19.000 0.113 0.000 1.277 112 A HN 1.649 nan 8.150 nan 0.000 0.425 113 Y N -0.812 119.562 120.300 0.122 0.000 2.654 113 Y HA -0.139 4.395 4.550 -0.028 0.000 0.054 113 Y C 0.822 176.868 175.900 0.243 0.000 1.828 113 Y CA 0.598 58.840 58.100 0.237 0.000 1.303 113 Y CB -1.548 37.259 38.460 0.578 0.000 1.953 113 Y HN 1.457 nan 8.280 nan 0.000 0.278 114 V N 2.734 122.770 119.914 0.204 0.000 3.605 114 V HA 0.273 4.377 4.120 -0.026 0.000 0.284 114 V C 0.564 176.814 176.094 0.260 0.000 1.386 114 V CA 0.036 62.464 62.300 0.214 0.000 1.053 114 V CB -0.377 31.505 31.823 0.098 0.000 0.857 114 V HN 0.657 nan 8.190 nan 0.000 0.436 115 Y N 0.886 121.255 120.300 0.116 0.000 3.012 115 Y HA -0.218 4.316 4.550 -0.027 0.000 0.397 115 Y C 0.551 176.499 175.900 0.079 0.000 1.071 115 Y CA 0.815 58.970 58.100 0.093 0.000 1.462 115 Y CB -0.214 38.300 38.460 0.090 0.000 1.039 115 Y HN 0.262 nan 8.280 nan 0.000 0.525 116 K N 5.647 126.167 120.400 0.201 0.000 2.264 116 K HA 0.350 4.654 4.320 -0.026 0.000 0.277 116 K C -2.119 174.559 176.600 0.129 0.000 1.067 116 K CA -1.919 54.446 56.287 0.128 0.000 0.900 116 K CB 0.799 33.346 32.500 0.077 0.000 1.124 116 K HN 0.276 nan 8.250 nan 0.000 0.469 117 P HA 0.259 nan 4.420 nan 0.000 0.279 117 P C -0.697 176.683 177.300 0.133 0.000 1.819 117 P CA -0.403 62.762 63.100 0.109 0.000 1.258 117 P CB 0.405 32.151 31.700 0.075 0.000 1.656 118 N N 2.322 121.122 118.700 0.165 0.000 3.115 118 N HA -0.002 4.722 4.740 -0.026 0.000 0.305 118 N C -0.081 175.561 175.510 0.221 0.000 1.305 118 N CA 0.162 53.311 53.050 0.165 0.000 1.154 118 N CB -0.970 37.585 38.487 0.113 0.000 1.454 118 N HN 0.377 nan 8.380 nan 0.000 0.551 119 N N -3.025 115.815 118.700 0.234 0.000 2.620 119 N HA 0.037 4.761 4.740 -0.026 0.000 0.277 119 N C -0.840 174.813 175.510 0.239 0.000 1.726 119 N CA -0.505 52.721 53.050 0.292 0.000 0.840 119 N CB -0.166 38.468 38.487 0.245 0.000 1.379 119 N HN -0.260 nan 8.380 nan 0.000 0.506 120 T N 0.416 115.089 114.554 0.199 0.000 3.820 120 T HA 0.064 4.398 4.350 -0.026 0.000 0.224 120 T C -0.320 174.260 174.700 -0.200 0.000 0.869 120 T CA 0.239 62.335 62.100 -0.007 0.000 0.932 120 T CB -0.462 68.359 68.868 -0.078 0.000 1.259 120 T HN 0.439 nan 8.240 nan 0.000 0.676 121 H N -0.888 118.216 119.070 0.057 0.000 3.621 121 H HA 0.136 4.676 4.556 -0.026 0.000 0.274 121 H C 1.249 176.642 175.328 0.109 0.000 1.094 121 H CA -0.591 55.436 56.048 -0.036 0.000 1.148 121 H CB 0.391 29.911 29.762 -0.404 0.000 2.548 121 H HN 0.296 nan 8.280 nan 0.000 0.855 122 E N 1.323 121.667 120.200 0.240 0.000 1.927 122 E HA -0.206 4.128 4.350 -0.026 0.000 0.221 122 E C 1.456 178.149 176.600 0.156 0.000 0.965 122 E CA 1.435 57.947 56.400 0.187 0.000 0.881 122 E CB 0.173 29.952 29.700 0.133 0.000 0.810 122 E HN 0.315 nan 8.360 nan 0.000 0.569 123 Q N -0.054 119.817 119.800 0.118 0.000 2.305 123 Q HA -0.305 4.019 4.340 -0.026 0.000 0.219 123 Q C 1.903 177.955 176.000 0.087 0.000 1.024 123 Q CA 2.293 58.150 55.803 0.091 0.000 0.958 123 Q CB -1.364 27.418 28.738 0.074 0.000 1.005 123 Q HN 0.519 nan 8.270 nan 0.000 0.418 124 H N 0.662 119.757 119.070 0.041 0.000 2.274 124 H HA -0.091 4.450 4.556 -0.025 0.000 0.296 124 H C 1.703 177.032 175.328 0.002 0.000 1.061 124 H CA 1.912 57.965 56.048 0.009 0.000 1.226 124 H CB -0.218 29.525 29.762 -0.032 0.000 1.370 124 H HN 0.146 nan 8.280 nan 0.000 0.507 125 L N 0.799 122.011 121.223 -0.019 0.000 2.353 125 L HA -0.095 4.229 4.340 -0.026 0.000 0.220 125 L C 2.374 179.214 176.870 -0.049 0.000 1.133 125 L CA 1.189 55.992 54.840 -0.062 0.000 0.798 125 L CB -1.194 40.905 42.059 0.067 0.000 0.922 125 L HN 0.363 nan 8.230 nan 0.000 0.445 126 R N 0.846 121.333 120.500 -0.022 0.000 2.062 126 R HA -0.127 4.197 4.340 -0.026 0.000 0.231 126 R C 2.192 178.446 176.300 -0.077 0.000 1.136 126 R CA 0.997 57.080 56.100 -0.028 0.000 0.948 126 R CB -0.454 29.844 30.300 -0.003 0.000 0.845 126 R HN 0.318 nan 8.270 nan 0.000 0.430 127 K N 0.641 120.987 120.400 -0.090 0.000 2.103 127 K HA -0.070 4.234 4.320 -0.026 0.000 0.207 127 K C 2.324 178.847 176.600 -0.127 0.000 1.048 127 K CA 1.732 57.958 56.287 -0.103 0.000 0.930 127 K CB -0.091 32.353 32.500 -0.093 0.000 0.716 127 K HN 0.050 nan 8.250 nan 0.000 0.444 128 S N 0.972 116.576 115.700 -0.160 0.000 2.348 128 S HA -0.198 4.257 4.470 -0.026 0.000 0.221 128 S C 1.846 176.386 174.600 -0.100 0.000 1.033 128 S CA 1.205 59.322 58.200 -0.137 0.000 1.010 128 S CB -0.262 62.843 63.200 -0.159 0.000 0.891 128 S HN 0.326 nan 8.310 nan 0.000 0.442 129 E N 0.847 120.997 120.200 -0.084 0.000 2.171 129 E HA -0.197 4.138 4.350 -0.026 0.000 0.197 129 E C 2.106 178.547 176.600 -0.265 0.000 0.997 129 E CA 0.997 57.343 56.400 -0.090 0.000 0.810 129 E CB -0.183 29.488 29.700 -0.048 0.000 0.738 129 E HN 0.513 nan 8.360 nan 0.000 0.467 130 A N 0.385 123.073 122.820 -0.220 0.000 1.968 130 A HA -0.199 4.105 4.320 -0.026 0.000 0.217 130 A C 2.017 179.485 177.584 -0.194 0.000 1.169 130 A CA 1.408 53.301 52.037 -0.240 0.000 0.638 130 A CB -0.293 18.610 19.000 -0.162 0.000 0.812 130 A HN 0.161 nan 8.150 nan 0.000 0.446 131 Q N -0.136 119.582 119.800 -0.138 0.000 2.083 131 Q HA 0.118 4.442 4.340 -0.026 0.000 0.198 131 Q C 1.905 177.857 176.000 -0.079 0.000 0.969 131 Q CA 1.810 57.557 55.803 -0.095 0.000 0.838 131 Q CB -0.539 28.157 28.738 -0.071 0.000 0.900 131 Q HN 0.513 nan 8.270 nan 0.000 0.436 132 A N -0.193 122.587 122.820 -0.067 0.000 2.209 132 A HA -0.058 4.247 4.320 -0.026 0.000 0.212 132 A C 1.833 179.436 177.584 0.031 0.000 1.158 132 A CA 0.996 53.044 52.037 0.018 0.000 0.742 132 A CB -0.208 18.858 19.000 0.111 0.000 0.790 132 A HN 0.243 nan 8.150 nan 0.000 0.472 133 K N -0.119 120.160 120.400 -0.203 0.000 2.365 133 K HA 0.017 4.321 4.320 -0.026 0.000 0.195 133 K C 1.713 178.214 176.600 -0.166 0.000 1.079 133 K CA 0.749 56.834 56.287 -0.337 0.000 0.979 133 K CB 0.123 32.113 32.500 -0.851 0.000 0.929 133 K HN 0.610 nan 8.250 nan 0.000 0.523 134 K N 0.783 121.098 120.400 -0.142 0.000 2.365 134 K HA -0.096 4.208 4.320 -0.026 0.000 0.199 134 K C 1.127 177.699 176.600 -0.047 0.000 1.045 134 K CA 1.251 57.483 56.287 -0.091 0.000 0.962 134 K CB 0.154 32.603 32.500 -0.085 0.000 0.759 134 K HN 0.183 nan 8.250 nan 0.000 0.469 135 E N 1.319 121.500 120.200 -0.030 0.000 2.332 135 E HA 0.035 4.369 4.350 -0.026 0.000 0.202 135 E C -0.520 176.090 176.600 0.017 0.000 0.877 135 E CA -0.278 56.119 56.400 -0.006 0.000 0.979 135 E CB 0.301 29.999 29.700 -0.004 0.000 0.969 135 E HN 0.161 nan 8.360 nan 0.000 0.495 136 K N 1.078 121.502 120.400 0.041 0.000 2.965 136 K HA -0.037 4.267 4.320 -0.026 0.000 0.824 136 K C -0.997 175.640 176.600 0.062 0.000 1.003 136 K CA 0.156 56.492 56.287 0.082 0.000 1.082 136 K CB -1.885 30.650 32.500 0.059 0.000 2.639 136 K HN 0.119 nan 8.250 nan 0.000 0.301 137 L N 2.894 124.169 121.223 0.086 0.000 2.295 137 L HA 0.318 4.642 4.340 -0.026 0.000 0.285 137 L C 1.686 178.443 176.870 -0.188 0.000 1.035 137 L CA 0.110 54.942 54.840 -0.012 0.000 0.806 137 L CB 0.898 42.962 42.059 0.009 0.000 1.214 137 L HN 0.588 nan 8.230 nan 0.000 0.426 138 N N 2.937 121.483 118.700 -0.257 0.000 1.154 138 N HA -0.365 4.359 4.740 -0.026 0.000 0.135 138 N C 1.373 176.225 175.510 -1.096 0.000 0.562 138 N CA 2.335 54.969 53.050 -0.693 0.000 0.947 138 N CB -0.724 37.215 38.487 -0.912 0.000 1.354 138 N HN 0.539 nan 8.380 nan 0.000 0.505 139 I N 0.345 119.834 120.570 -1.802 0.000 2.352 139 I HA -0.320 3.834 4.170 -0.026 0.000 0.214 139 I C 2.223 178.081 176.117 -0.431 0.000 0.961 139 I CA 2.520 63.182 61.300 -1.063 0.000 1.290 139 I CB -1.066 36.257 38.000 -1.128 0.000 0.997 139 I HN 0.562 nan 8.210 nan 0.000 0.375 140 W N 1.453 122.630 121.300 -0.206 0.000 2.488 140 W HA -0.165 4.483 4.660 -0.021 0.000 0.275 140 W C 1.817 178.290 176.519 -0.076 0.000 1.179 140 W CA -0.300 56.980 57.345 -0.109 0.000 1.135 140 W CB -0.962 28.433 29.460 -0.107 0.000 1.142 140 W HN 0.087 nan 8.180 nan 0.000 0.581 141 S N 0.000 115.724 115.700 0.040 0.000 2.498 141 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 141 S CA 0.000 58.239 58.200 0.066 0.000 1.107 141 S CB 0.000 63.242 63.200 0.070 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517