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 3k0l_1_A DATA FIRST_RESID 12 DATA SEQUENCE EEEPRLSYXI ARVDRIISKY LTEHLSALEI SLPQFTALSV LAAKPNLSNA DATA SEQUENCE KLAERSFIKP QSANKILQDL LANGWIEKAP DPTHGRRILV TVTPSGLDKL DATA SEQUENCE NQCNQVVQQL EAQXLQGVDI NLAFLIRNNL ELXVKNLST 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.603 176.600 0.005 0.000 1.382 12 E CA 0.000 56.402 56.400 0.003 0.000 0.976 12 E CB 0.000 29.702 29.700 0.004 0.000 0.812 13 E N 2.133 122.334 120.200 0.002 0.000 2.442 13 E HA 0.009 4.360 4.350 0.002 0.000 0.195 13 E C -0.261 176.342 176.600 0.004 0.000 1.030 13 E CA 0.553 56.956 56.400 0.004 0.000 0.869 13 E CB 0.562 30.262 29.700 0.001 0.000 0.857 13 E HN 0.287 nan 8.360 nan 0.000 0.505 14 E N 1.772 121.972 120.200 -0.000 0.000 2.207 14 E HA 0.285 4.636 4.350 0.002 0.000 0.270 14 E C -2.210 174.397 176.600 0.011 0.000 0.927 14 E CA -2.057 54.340 56.400 -0.005 0.000 0.799 14 E CB 1.427 31.109 29.700 -0.030 0.000 1.172 14 E HN 0.154 nan 8.360 nan 0.000 0.404 15 P HA 0.219 nan 4.420 nan 0.000 0.274 15 P C -0.265 177.088 177.300 0.088 0.000 1.237 15 P CA -0.538 62.596 63.100 0.056 0.000 0.793 15 P CB 0.777 32.591 31.700 0.190 0.000 0.977 16 R N 0.995 121.556 120.500 0.101 0.000 2.594 16 R HA 0.084 4.426 4.340 0.002 0.000 0.272 16 R C 1.282 177.644 176.300 0.104 0.000 1.074 16 R CA -0.663 55.489 56.100 0.087 0.000 1.105 16 R CB -0.190 30.157 30.300 0.077 0.000 1.008 16 R HN 0.469 nan 8.270 nan 0.000 0.472 17 L N 2.756 124.012 121.223 0.056 0.000 2.013 17 L HA -0.285 4.056 4.340 0.002 0.000 0.212 17 L C 2.127 179.012 176.870 0.025 0.000 1.073 17 L CA 2.566 57.425 54.840 0.032 0.000 0.753 17 L CB -0.922 41.146 42.059 0.015 0.000 0.890 17 L HN 0.845 nan 8.230 nan 0.000 0.432 18 S N -1.850 113.873 115.700 0.037 0.000 2.382 18 S HA -0.225 4.247 4.470 0.002 0.000 0.228 18 S C 1.311 175.934 174.600 0.038 0.000 1.027 18 S CA 0.443 58.658 58.200 0.025 0.000 0.991 18 S CB -1.108 62.111 63.200 0.031 0.000 0.823 18 S HN 0.493 nan 8.310 nan 0.000 0.469 22 A N 1.369 124.066 122.820 -0.205 0.000 1.902 22 A HA -0.143 4.178 4.320 0.002 0.000 0.217 22 A C 2.179 179.617 177.584 -0.244 0.000 1.181 22 A CA 1.755 53.666 52.037 -0.211 0.000 0.623 22 A CB -0.524 18.356 19.000 -0.200 0.000 0.818 22 A HN 0.297 nan 8.150 nan 0.000 0.443 23 R N -0.615 119.663 120.500 -0.371 0.000 2.094 23 R HA -0.152 4.190 4.340 0.002 0.000 0.239 23 R C 2.123 178.322 176.300 -0.168 0.000 1.137 23 R CA 1.905 57.824 56.100 -0.302 0.000 0.943 23 R CB -0.744 29.329 30.300 -0.380 0.000 0.850 23 R HN 0.427 nan 8.270 nan 0.000 0.433 24 V N 1.050 120.872 119.914 -0.153 0.000 2.307 24 V HA -0.245 3.877 4.120 0.002 0.000 0.245 24 V C 2.017 178.053 176.094 -0.097 0.000 1.045 24 V CA 2.157 64.392 62.300 -0.108 0.000 1.024 24 V CB -0.642 31.120 31.823 -0.102 0.000 0.651 24 V HN 0.403 nan 8.190 nan 0.000 0.449 25 D N 0.123 120.454 120.400 -0.115 0.000 2.133 25 D HA -0.242 4.399 4.640 0.002 0.000 0.195 25 D C 2.293 178.548 176.300 -0.076 0.000 0.997 25 D CA 1.482 55.416 54.000 -0.109 0.000 0.840 25 D CB -0.020 40.692 40.800 -0.147 0.000 0.947 25 D HN 0.230 nan 8.370 nan 0.000 0.452 26 R N 0.227 120.682 120.500 -0.076 0.000 2.075 26 R HA -0.029 4.313 4.340 0.002 0.000 0.232 26 R C 2.600 178.896 176.300 -0.008 0.000 1.126 26 R CA 0.903 56.979 56.100 -0.040 0.000 0.963 26 R CB -0.913 29.360 30.300 -0.044 0.000 0.858 26 R HN 0.454 nan 8.270 nan 0.000 0.435 27 I N 0.580 121.142 120.570 -0.013 0.000 2.252 27 I HA -0.216 3.955 4.170 0.002 0.000 0.245 27 I C 2.430 178.583 176.117 0.060 0.000 1.102 27 I CA 1.169 62.484 61.300 0.025 0.000 1.385 27 I CB -0.437 37.572 38.000 0.014 0.000 1.064 27 I HN -0.013 nan 8.210 nan 0.000 0.414 28 I N 0.670 121.248 120.570 0.013 0.000 2.163 28 I HA -0.300 3.871 4.170 0.002 0.000 0.243 28 I C 2.722 178.890 176.117 0.086 0.000 1.085 28 I CA 1.494 62.800 61.300 0.010 0.000 1.347 28 I CB -0.267 37.706 38.000 -0.045 0.000 1.044 28 I HN 0.178 nan 8.210 nan 0.000 0.408 29 S N 0.435 116.173 115.700 0.064 0.000 2.370 29 S HA -0.215 4.257 4.470 0.002 0.000 0.226 29 S C 1.950 176.618 174.600 0.113 0.000 1.033 29 S CA 1.307 59.560 58.200 0.087 0.000 1.011 29 S CB -0.234 62.997 63.200 0.051 0.000 0.852 29 S HN 0.359 nan 8.310 nan 0.000 0.457 30 K N -0.127 120.334 120.400 0.103 0.000 2.057 30 K HA -0.126 4.196 4.320 0.002 0.000 0.207 30 K C 2.010 178.701 176.600 0.151 0.000 1.049 30 K CA 1.396 57.743 56.287 0.101 0.000 0.931 30 K CB -0.320 32.226 32.500 0.077 0.000 0.714 30 K HN 0.512 nan 8.250 nan 0.000 0.440 31 Y N 1.567 121.903 120.300 0.060 0.000 2.163 31 Y HA -0.176 4.375 4.550 0.002 0.000 0.288 31 Y C 2.004 177.996 175.900 0.154 0.000 1.136 31 Y CA 1.204 59.371 58.100 0.111 0.000 1.147 31 Y CB -0.046 38.449 38.460 0.057 0.000 0.987 31 Y HN -0.075 nan 8.280 nan 0.000 0.509 32 L N -0.818 120.645 121.223 0.401 0.000 2.056 32 L HA -0.217 4.124 4.340 0.002 0.000 0.207 32 L C 2.362 179.338 176.870 0.176 0.000 1.078 32 L CA 1.665 56.674 54.840 0.282 0.000 0.749 32 L CB -0.966 41.220 42.059 0.211 0.000 0.901 32 L HN 0.226 nan 8.230 nan 0.000 0.433 33 T N -0.724 113.915 114.554 0.141 0.000 2.665 33 T HA -0.196 4.155 4.350 0.002 0.000 0.268 33 T C 1.806 176.535 174.700 0.050 0.000 1.035 33 T CA 1.393 63.547 62.100 0.090 0.000 1.151 33 T CB -0.144 68.769 68.868 0.074 0.000 0.862 33 T HN 0.267 nan 8.240 nan 0.000 0.438 34 E N 0.676 120.890 120.200 0.024 0.000 2.051 34 E HA -0.118 4.233 4.350 0.002 0.000 0.192 34 E C 2.209 178.728 176.600 -0.136 0.000 0.991 34 E CA 1.221 57.573 56.400 -0.081 0.000 0.799 34 E CB -0.483 29.121 29.700 -0.159 0.000 0.748 34 E HN 0.643 nan 8.360 nan 0.000 0.449 35 H N 0.003 119.003 119.070 -0.116 0.000 2.395 35 H HA 0.052 4.609 4.556 0.002 0.000 0.299 35 H C 2.306 177.588 175.328 -0.077 0.000 1.070 35 H CA 0.718 56.700 56.048 -0.111 0.000 1.356 35 H CB 0.148 29.849 29.762 -0.102 0.000 1.401 35 H HN 0.100 nan 8.280 nan 0.000 0.524 36 L N 0.091 121.349 121.223 0.058 0.000 2.217 36 L HA -0.139 4.202 4.340 0.002 0.000 0.211 36 L C 2.797 179.667 176.870 0.000 0.000 1.107 36 L CA 0.570 55.404 54.840 -0.010 0.000 0.783 36 L CB -0.357 41.690 42.059 -0.021 0.000 0.919 36 L HN 0.192 nan 8.230 nan 0.000 0.442 37 S N 0.637 116.340 115.700 0.004 0.000 2.381 37 S HA -0.319 4.152 4.470 0.002 0.000 0.230 37 S C 2.100 176.701 174.600 0.001 0.000 1.052 37 S CA 1.735 59.937 58.200 0.004 0.000 1.068 37 S CB -0.141 63.048 63.200 -0.018 0.000 0.918 37 S HN 0.478 nan 8.310 nan 0.000 0.448 38 A N 0.598 123.407 122.820 -0.019 0.000 2.067 38 A HA 0.184 4.506 4.320 0.002 0.000 0.219 38 A C 2.036 179.622 177.584 0.002 0.000 1.158 38 A CA 1.100 53.129 52.037 -0.014 0.000 0.661 38 A CB -0.507 18.474 19.000 -0.031 0.000 0.801 38 A HN 0.621 nan 8.150 nan 0.000 0.452 39 L N -1.168 120.054 121.223 -0.002 0.000 2.592 39 L HA 0.084 4.425 4.340 0.002 0.000 0.227 39 L C 0.021 176.923 176.870 0.053 0.000 1.127 39 L CA 0.149 54.988 54.840 -0.001 0.000 0.884 39 L CB -0.436 41.584 42.059 -0.065 0.000 1.065 39 L HN 0.439 nan 8.230 nan 0.000 0.457 40 E N 0.899 121.138 120.200 0.066 0.000 2.320 40 E HA -0.215 4.136 4.350 0.002 0.000 0.234 40 E C -0.232 176.491 176.600 0.204 0.000 1.183 40 E CA 0.398 56.868 56.400 0.117 0.000 0.713 40 E CB -1.155 28.617 29.700 0.121 0.000 1.226 40 E HN 0.424 nan 8.360 nan 0.000 0.382 41 I N 0.284 120.940 120.570 0.144 0.000 2.656 41 I HA 0.274 4.445 4.170 0.002 0.000 0.292 41 I C 0.161 176.355 176.117 0.129 0.000 1.144 41 I CA -0.596 60.813 61.300 0.182 0.000 1.038 41 I CB 1.529 39.541 38.000 0.020 0.000 1.244 41 I HN 0.134 nan 8.210 nan 0.000 0.420 42 S N 5.992 121.788 115.700 0.160 0.000 2.603 42 S HA 0.157 4.628 4.470 0.002 0.000 0.268 42 S C 0.924 175.623 174.600 0.166 0.000 1.317 42 S CA -0.611 57.670 58.200 0.135 0.000 1.012 42 S CB 1.544 64.818 63.200 0.123 0.000 0.926 42 S HN 0.731 nan 8.310 nan 0.000 0.539 43 L N 2.092 123.413 121.223 0.163 0.000 2.013 43 L HA 0.071 4.412 4.340 0.002 0.000 0.212 43 L C -1.073 175.917 176.870 0.199 0.000 1.073 43 L CA 1.998 56.972 54.840 0.223 0.000 0.753 43 L CB -1.993 40.179 42.059 0.187 0.000 0.890 43 L HN 0.559 nan 8.230 nan 0.000 0.432 44 P HA -0.184 nan 4.420 nan 0.000 0.215 44 P C 1.560 178.898 177.300 0.064 0.000 1.153 44 P CA 1.567 64.716 63.100 0.081 0.000 0.853 44 P CB -0.066 31.681 31.700 0.078 0.000 0.788 45 Q N -1.931 117.942 119.800 0.121 0.000 2.084 45 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 45 Q C 2.028 178.104 176.000 0.125 0.000 0.978 45 Q CA 1.190 57.082 55.803 0.148 0.000 0.844 45 Q CB -0.699 28.186 28.738 0.244 0.000 0.898 45 Q HN 0.233 nan 8.270 nan 0.000 0.426 46 F N 1.427 121.370 119.950 -0.011 0.000 2.113 46 F HA -0.171 4.357 4.527 0.002 0.000 0.297 46 F C 2.024 177.791 175.800 -0.055 0.000 1.103 46 F CA 1.827 59.787 58.000 -0.067 0.000 1.248 46 F CB -0.822 38.144 39.000 -0.057 0.000 0.999 46 F HN -0.095 nan 8.300 nan 0.000 0.475 47 T N 1.243 115.526 114.554 -0.451 0.000 2.624 47 T HA -0.259 4.092 4.350 0.002 0.000 0.268 47 T C 2.244 176.715 174.700 -0.382 0.000 1.041 47 T CA 2.076 63.861 62.100 -0.525 0.000 1.159 47 T CB -1.135 67.552 68.868 -0.302 0.000 0.863 47 T HN 0.400 nan 8.240 nan 0.000 0.434 48 A N 0.972 123.660 122.820 -0.220 0.000 1.930 48 A HA 0.029 4.350 4.320 0.002 0.000 0.217 48 A C 2.258 179.770 177.584 -0.121 0.000 1.175 48 A CA 1.195 53.139 52.037 -0.153 0.000 0.627 48 A CB -0.767 18.190 19.000 -0.072 0.000 0.815 48 A HN 0.387 nan 8.150 nan 0.000 0.443 49 L N 0.348 121.514 121.223 -0.095 0.000 2.046 49 L HA -0.119 4.222 4.340 0.002 0.000 0.208 49 L C 2.703 179.507 176.870 -0.109 0.000 1.077 49 L CA 2.669 57.478 54.840 -0.052 0.000 0.747 49 L CB -0.651 41.396 42.059 -0.020 0.000 0.896 49 L HN 0.449 nan 8.230 nan 0.000 0.432 50 S N -1.875 113.688 115.700 -0.230 0.000 2.387 50 S HA -0.101 4.370 4.470 0.002 0.000 0.226 50 S C 1.957 176.448 174.600 -0.182 0.000 1.026 50 S CA 1.225 59.282 58.200 -0.238 0.000 0.972 50 S CB -0.518 62.393 63.200 -0.481 0.000 0.814 50 S HN 0.234 nan 8.310 nan 0.000 0.477 51 V N 1.877 121.668 119.914 -0.204 0.000 2.358 51 V HA -0.047 4.074 4.120 0.002 0.000 0.246 51 V C 2.513 178.547 176.094 -0.101 0.000 1.047 51 V CA 1.782 63.987 62.300 -0.158 0.000 1.035 51 V CB -0.639 31.067 31.823 -0.195 0.000 0.658 51 V HN 0.500 nan 8.190 nan 0.000 0.452 52 L N -0.089 121.083 121.223 -0.084 0.000 2.201 52 L HA -0.123 4.219 4.340 0.002 0.000 0.212 52 L C 2.607 179.456 176.870 -0.034 0.000 1.105 52 L CA 1.230 56.042 54.840 -0.048 0.000 0.775 52 L CB -0.652 41.391 42.059 -0.027 0.000 0.913 52 L HN 0.370 nan 8.230 nan 0.000 0.440 53 A N -0.111 122.685 122.820 -0.040 0.000 1.969 53 A HA -0.086 4.236 4.320 0.002 0.000 0.218 53 A C 2.455 180.025 177.584 -0.024 0.000 1.169 53 A CA 1.585 53.608 52.037 -0.024 0.000 0.635 53 A CB -0.435 18.550 19.000 -0.025 0.000 0.810 53 A HN 0.387 nan 8.150 nan 0.000 0.445 54 A N -1.237 121.562 122.820 -0.036 0.000 2.021 54 A HA 0.190 4.512 4.320 0.002 0.000 0.216 54 A C 1.061 178.629 177.584 -0.026 0.000 1.163 54 A CA 0.913 52.933 52.037 -0.029 0.000 0.676 54 A CB 0.054 19.032 19.000 -0.037 0.000 0.818 54 A HN 0.349 nan 8.150 nan 0.000 0.453 55 K N -0.469 119.912 120.400 -0.032 0.000 2.814 55 K HA 0.270 4.591 4.320 0.002 0.000 0.205 55 K C -2.641 173.943 176.600 -0.026 0.000 1.093 55 K CA -1.306 54.964 56.287 -0.028 0.000 1.035 55 K CB 1.848 34.327 32.500 -0.034 0.000 1.220 55 K HN -0.000 nan 8.250 nan 0.000 0.576 56 P HA -0.018 nan 4.420 nan 0.000 0.242 56 P C -0.045 177.247 177.300 -0.013 0.000 1.197 56 P CA 0.723 63.815 63.100 -0.013 0.000 0.765 56 P CB 0.299 31.994 31.700 -0.008 0.000 0.936 57 N N -1.336 117.355 118.700 -0.015 0.000 2.187 57 N HA 0.129 4.870 4.740 0.002 0.000 0.212 57 N C 0.145 175.647 175.510 -0.015 0.000 1.152 57 N CA -0.116 52.926 53.050 -0.013 0.000 0.872 57 N CB -0.143 38.337 38.487 -0.011 0.000 1.025 57 N HN 0.142 nan 8.380 nan 0.000 0.514 58 L N 1.660 122.871 121.223 -0.020 0.000 2.540 58 L HA 0.032 4.373 4.340 0.002 0.000 0.276 58 L C 0.895 177.754 176.870 -0.019 0.000 1.212 58 L CA -0.117 54.709 54.840 -0.023 0.000 0.893 58 L CB 0.239 42.277 42.059 -0.035 0.000 1.138 58 L HN 0.207 nan 8.230 nan 0.000 0.491 59 S N 2.101 117.792 115.700 -0.016 0.000 2.584 59 S HA 0.059 4.530 4.470 0.002 0.000 0.270 59 S C 1.009 175.599 174.600 -0.017 0.000 1.346 59 S CA -0.728 57.465 58.200 -0.013 0.000 1.018 59 S CB 0.709 63.903 63.200 -0.009 0.000 0.899 59 S HN 0.613 nan 8.310 nan 0.000 0.542 60 N N 1.564 120.257 118.700 -0.013 0.000 2.184 60 N HA -0.138 4.603 4.740 0.002 0.000 0.190 60 N C 1.807 177.307 175.510 -0.016 0.000 1.011 60 N CA 1.729 54.770 53.050 -0.014 0.000 0.867 60 N CB -1.052 37.430 38.487 -0.008 0.000 0.993 60 N HN 0.803 nan 8.380 nan 0.000 0.433 61 A N 0.751 123.563 122.820 -0.012 0.000 1.872 61 A HA -0.044 4.277 4.320 0.002 0.000 0.214 61 A C 2.100 179.674 177.584 -0.016 0.000 1.187 61 A CA 1.295 53.326 52.037 -0.010 0.000 0.614 61 A CB -0.279 18.718 19.000 -0.004 0.000 0.826 61 A HN 0.169 nan 8.150 nan 0.000 0.442 62 K N -0.589 119.799 120.400 -0.020 0.000 2.211 62 K HA 0.005 4.326 4.320 0.002 0.000 0.203 62 K C 1.754 178.324 176.600 -0.050 0.000 1.050 62 K CA 0.904 57.175 56.287 -0.027 0.000 0.945 62 K CB -0.271 32.214 32.500 -0.024 0.000 0.732 62 K HN 0.394 nan 8.250 nan 0.000 0.451 63 L N 0.749 121.940 121.223 -0.052 0.000 2.005 63 L HA -0.080 4.261 4.340 0.002 0.000 0.207 63 L C 2.090 178.901 176.870 -0.098 0.000 1.072 63 L CA 1.912 56.706 54.840 -0.076 0.000 0.744 63 L CB -0.837 41.188 42.059 -0.057 0.000 0.895 63 L HN 0.149 nan 8.230 nan 0.000 0.433 64 A N -1.015 121.767 122.820 -0.063 0.000 1.940 64 A HA -0.254 4.067 4.320 0.002 0.000 0.219 64 A C 2.341 179.890 177.584 -0.059 0.000 1.176 64 A CA 1.851 53.856 52.037 -0.053 0.000 0.631 64 A CB -0.726 18.263 19.000 -0.018 0.000 0.814 64 A HN 0.636 nan 8.150 nan 0.000 0.446 65 E N -0.157 120.017 120.200 -0.044 0.000 2.072 65 E HA -0.161 4.190 4.350 0.002 0.000 0.191 65 E C 1.980 178.535 176.600 -0.075 0.000 0.985 65 E CA 0.806 57.203 56.400 -0.006 0.000 0.801 65 E CB -0.100 29.607 29.700 0.012 0.000 0.750 65 E HN 0.567 nan 8.360 nan 0.000 0.452 66 R N -0.136 120.252 120.500 -0.185 0.000 2.276 66 R HA 0.075 4.417 4.340 0.002 0.000 0.203 66 R C 1.782 177.599 176.300 -0.804 0.000 1.017 66 R CA 0.494 56.385 56.100 -0.348 0.000 1.010 66 R CB 0.197 30.366 30.300 -0.218 0.000 0.900 66 R HN 0.009 nan 8.270 nan 0.000 0.469 67 S N 0.165 115.478 115.700 -0.646 0.000 2.524 67 S HA 0.107 4.578 4.470 0.002 0.000 0.215 67 S C -0.364 173.864 174.600 -0.620 0.000 0.986 67 S CA -0.310 57.485 58.200 -0.675 0.000 0.911 67 S CB 0.135 63.159 63.200 -0.294 0.000 0.805 67 S HN 0.300 nan 8.310 nan 0.000 0.501 68 F N 0.769 120.706 119.950 -0.023 0.000 3.080 68 F HA -0.179 4.350 4.527 0.003 0.000 0.292 68 F C 0.120 175.918 175.800 -0.003 0.000 0.891 68 F CA -0.238 57.755 58.000 -0.013 0.000 1.086 68 F CB -2.578 36.414 39.000 -0.014 0.000 1.095 68 F HN 0.274 nan 8.300 nan 0.000 0.633 69 I N -2.557 118.063 120.570 0.083 0.000 2.846 69 I HA 0.613 4.784 4.170 0.002 0.000 0.307 69 I C 0.398 176.543 176.117 0.046 0.000 1.053 69 I CA -1.503 59.833 61.300 0.060 0.000 1.050 69 I CB 1.939 39.954 38.000 0.026 0.000 1.239 69 I HN -0.082 nan 8.210 nan 0.000 0.439 70 K N 3.478 123.903 120.400 0.040 0.000 2.451 70 K HA 0.155 4.476 4.320 0.002 0.000 0.280 70 K C -1.807 174.804 176.600 0.019 0.000 1.020 70 K CA -0.962 55.343 56.287 0.030 0.000 1.008 70 K CB 0.441 32.957 32.500 0.027 0.000 0.917 70 K HN 0.432 nan 8.250 nan 0.000 0.478 71 P HA -0.189 nan 4.420 nan 0.000 0.219 71 P C 0.409 177.713 177.300 0.007 0.000 1.146 71 P CA 1.247 64.352 63.100 0.008 0.000 0.808 71 P CB 0.269 31.974 31.700 0.009 0.000 0.779 72 Q N -1.113 118.693 119.800 0.010 0.000 2.297 72 Q HA 0.009 4.350 4.340 0.002 0.000 0.204 72 Q C 1.884 177.890 176.000 0.010 0.000 0.962 72 Q CA 1.188 56.996 55.803 0.009 0.000 0.879 72 Q CB -0.868 27.877 28.738 0.011 0.000 0.947 72 Q HN 0.186 nan 8.270 nan 0.000 0.462 73 S N 0.249 115.956 115.700 0.012 0.000 2.593 73 S HA 0.182 4.653 4.470 0.002 0.000 0.217 73 S C 1.774 176.381 174.600 0.010 0.000 0.966 73 S CA 0.344 58.553 58.200 0.014 0.000 0.914 73 S CB 0.047 63.259 63.200 0.021 0.000 0.776 73 S HN 0.480 nan 8.310 nan 0.000 0.523 74 A N 3.325 126.148 122.820 0.004 0.000 1.877 74 A HA -0.160 4.162 4.320 0.002 0.000 0.216 74 A C 2.027 179.612 177.584 0.002 0.000 1.186 74 A CA 1.408 53.444 52.037 -0.002 0.000 0.620 74 A CB -0.600 18.396 19.000 -0.007 0.000 0.822 74 A HN 0.432 nan 8.150 nan 0.000 0.443 75 N N -0.165 118.537 118.700 0.003 0.000 2.104 75 N HA -0.181 4.561 4.740 0.002 0.000 0.190 75 N C 1.722 177.236 175.510 0.006 0.000 1.024 75 N CA 1.780 54.832 53.050 0.003 0.000 0.853 75 N CB -0.269 38.219 38.487 0.002 0.000 1.008 75 N HN 0.444 nan 8.380 nan 0.000 0.424 76 K N 1.267 121.672 120.400 0.009 0.000 2.097 76 K HA 0.059 4.380 4.320 0.002 0.000 0.205 76 K C 1.824 178.435 176.600 0.019 0.000 1.050 76 K CA 0.559 56.853 56.287 0.011 0.000 0.938 76 K CB -0.278 32.230 32.500 0.014 0.000 0.718 76 K HN 0.055 nan 8.250 nan 0.000 0.442 77 I N 0.781 121.364 120.570 0.023 0.000 2.252 77 I HA -0.225 3.946 4.170 0.002 0.000 0.245 77 I C 2.076 178.218 176.117 0.041 0.000 1.102 77 I CA 1.104 62.426 61.300 0.037 0.000 1.385 77 I CB -0.820 37.197 38.000 0.029 0.000 1.064 77 I HN 0.164 nan 8.210 nan 0.000 0.414 78 L N 0.158 121.396 121.223 0.025 0.000 2.012 78 L HA -0.284 4.057 4.340 0.002 0.000 0.210 78 L C 2.705 179.585 176.870 0.016 0.000 1.073 78 L CA 1.650 56.504 54.840 0.023 0.000 0.748 78 L CB -0.749 41.316 42.059 0.011 0.000 0.891 78 L HN 0.326 nan 8.230 nan 0.000 0.431 79 Q N 0.112 119.915 119.800 0.005 0.000 2.112 79 Q HA -0.263 4.079 4.340 0.002 0.000 0.206 79 Q C 1.694 177.680 176.000 -0.023 0.000 0.987 79 Q CA 2.111 57.908 55.803 -0.010 0.000 0.858 79 Q CB -0.006 28.726 28.738 -0.010 0.000 0.905 79 Q HN 0.479 nan 8.270 nan 0.000 0.420 80 D N 0.453 120.850 120.400 -0.004 0.000 2.117 80 D HA -0.145 4.497 4.640 0.002 0.000 0.197 80 D C 2.024 178.293 176.300 -0.051 0.000 0.987 80 D CA 1.110 55.100 54.000 -0.017 0.000 0.829 80 D CB -0.184 40.642 40.800 0.043 0.000 0.961 80 D HN 0.354 nan 8.370 nan 0.000 0.460 81 L N 0.113 121.360 121.223 0.040 0.000 2.109 81 L HA -0.074 4.268 4.340 0.002 0.000 0.207 81 L C 2.562 179.417 176.870 -0.025 0.000 1.086 81 L CA 0.470 55.379 54.840 0.114 0.000 0.760 81 L CB -0.395 41.790 42.059 0.210 0.000 0.910 81 L HN 0.006 nan 8.230 nan 0.000 0.437 82 L N 0.072 121.277 121.223 -0.031 0.000 2.017 82 L HA -0.203 4.138 4.340 0.002 0.000 0.208 82 L C 2.912 179.704 176.870 -0.130 0.000 1.073 82 L CA 1.403 56.208 54.840 -0.059 0.000 0.745 82 L CB -0.744 41.294 42.059 -0.034 0.000 0.894 82 L HN 0.231 nan 8.230 nan 0.000 0.432 83 A N -0.261 122.469 122.820 -0.149 0.000 1.933 83 A HA -0.177 4.144 4.320 0.002 0.000 0.218 83 A C 1.981 179.392 177.584 -0.288 0.000 1.175 83 A CA 1.618 53.552 52.037 -0.172 0.000 0.628 83 A CB -0.540 18.378 19.000 -0.137 0.000 0.814 83 A HN 0.464 nan 8.150 nan 0.000 0.444 84 N N -0.578 117.825 118.700 -0.495 0.000 2.515 84 N HA 0.012 4.753 4.740 0.002 0.000 0.185 84 N C 1.150 176.150 175.510 -0.850 0.000 1.109 84 N CA 1.039 53.541 53.050 -0.914 0.000 0.903 84 N CB 0.025 37.316 38.487 -1.992 0.000 0.969 84 N HN 0.656 nan 8.380 nan 0.000 0.450 85 G N 0.154 108.684 108.800 -0.449 0.000 2.160 85 G HA2 -0.201 3.760 3.960 0.002 0.000 0.251 85 G HA3 -0.201 3.760 3.960 0.002 0.000 0.251 85 G C 0.512 175.384 174.900 -0.046 0.000 1.008 85 G CA 0.150 45.126 45.100 -0.207 0.000 0.724 85 G HN 0.359 nan 8.290 nan 0.000 0.514 86 W N -0.133 121.175 121.300 0.013 0.000 2.737 86 W HA 0.449 5.110 4.660 0.001 0.000 0.262 86 W C 1.587 178.113 176.519 0.011 0.000 1.282 86 W CA 0.751 58.106 57.345 0.017 0.000 1.386 86 W CB -0.224 29.252 29.460 0.026 0.000 1.099 86 W HN 0.583 nan 8.180 nan 0.000 0.621 87 I N -2.213 118.473 120.570 0.194 0.000 3.074 87 I HA 0.645 4.816 4.170 0.002 0.000 0.310 87 I C -0.833 175.316 176.117 0.054 0.000 1.153 87 I CA -1.075 60.291 61.300 0.110 0.000 0.993 87 I CB 2.462 40.518 38.000 0.093 0.000 1.237 87 I HN -0.334 nan 8.210 nan 0.000 0.443 88 E N 2.043 122.265 120.200 0.038 0.000 2.340 88 E HA 0.453 4.804 4.350 0.002 0.000 0.273 88 E C -1.419 175.188 176.600 0.013 0.000 0.891 88 E CA -1.157 55.254 56.400 0.018 0.000 0.757 88 E CB 2.437 32.147 29.700 0.016 0.000 1.231 88 E HN 0.384 nan 8.360 nan 0.000 0.439 89 K N 0.993 121.396 120.400 0.005 0.000 2.118 89 K HA 0.748 5.069 4.320 0.002 0.000 0.267 89 K C -0.719 175.880 176.600 -0.002 0.000 0.991 89 K CA -0.483 55.804 56.287 0.001 0.000 0.916 89 K CB 1.726 34.225 32.500 -0.002 0.000 1.041 89 K HN 0.574 nan 8.250 nan 0.000 0.455 90 A N 3.345 126.162 122.820 -0.004 0.000 2.572 90 A HA 0.601 4.922 4.320 0.002 0.000 0.295 90 A C -2.799 174.778 177.584 -0.012 0.000 1.072 90 A CA -1.599 50.434 52.037 -0.007 0.000 0.691 90 A CB 1.576 20.573 19.000 -0.005 0.000 1.291 90 A HN 0.329 nan 8.150 nan 0.000 0.404 91 P HA 0.232 nan 4.420 nan 0.000 0.269 91 P C -1.058 176.224 177.300 -0.029 0.000 1.209 91 P CA 0.266 63.354 63.100 -0.021 0.000 0.776 91 P CB 0.521 32.208 31.700 -0.022 0.000 0.876 92 D N 3.078 123.456 120.400 -0.037 0.000 2.454 92 D HA 0.221 4.862 4.640 0.002 0.000 0.225 92 D C -1.727 174.522 176.300 -0.084 0.000 1.081 92 D CA -2.225 51.745 54.000 -0.050 0.000 0.864 92 D CB 0.681 41.456 40.800 -0.041 0.000 1.040 92 D HN 0.098 nan 8.370 nan 0.000 0.517 93 P HA -0.031 nan 4.420 nan 0.000 0.229 93 P C 0.501 177.618 177.300 -0.303 0.000 1.160 93 P CA 0.520 63.527 63.100 -0.155 0.000 0.777 93 P CB -0.021 31.614 31.700 -0.108 0.000 0.814 94 T N -0.705 113.710 114.554 -0.230 0.000 2.791 94 T HA -0.047 4.304 4.350 0.002 0.000 0.323 94 T C 0.231 174.742 174.700 -0.315 0.000 1.082 94 T CA -0.006 61.935 62.100 -0.264 0.000 1.084 94 T CB -0.021 68.794 68.868 -0.088 0.000 0.992 94 T HN 0.145 nan 8.240 nan 0.000 0.547 95 H N 0.640 119.709 119.070 -0.000 0.000 2.489 95 H HA 0.454 5.010 4.556 0.001 0.000 0.322 95 H C 1.489 176.817 175.328 -0.001 0.000 1.091 95 H CA 0.253 56.301 56.048 -0.000 0.000 1.291 95 H CB 1.096 30.858 29.762 -0.000 0.000 1.436 95 H HN 1.101 nan 8.280 nan 0.000 0.480 96 G N 3.400 112.261 108.800 0.102 0.000 2.284 96 G HA2 -0.240 3.721 3.960 0.002 0.000 0.230 96 G HA3 -0.240 3.721 3.960 0.002 0.000 0.230 96 G C 0.367 175.282 174.900 0.025 0.000 1.021 96 G CA -0.343 44.791 45.100 0.056 0.000 0.619 96 G HN 0.547 nan 8.290 nan 0.000 0.510 97 R N -0.067 120.438 120.500 0.009 0.000 2.604 97 R HA 0.730 5.072 4.340 0.002 0.000 0.287 97 R C 0.838 177.127 176.300 -0.018 0.000 0.970 97 R CA -1.028 55.069 56.100 -0.006 0.000 0.946 97 R CB 1.162 31.455 30.300 -0.011 0.000 1.127 97 R HN 0.039 nan 8.270 nan 0.000 0.473 98 R N 0.883 121.375 120.500 -0.014 0.000 2.191 98 R HA 0.318 4.659 4.340 0.002 0.000 0.196 98 R C 0.339 176.628 176.300 -0.019 0.000 0.991 98 R CA 0.646 56.736 56.100 -0.017 0.000 1.075 98 R CB 0.499 30.794 30.300 -0.009 0.000 1.040 98 R HN 0.431 nan 8.270 nan 0.000 0.526 99 I N 2.304 122.865 120.570 -0.015 0.000 2.447 99 I HA 0.275 4.447 4.170 0.002 0.000 0.287 99 I C -0.647 175.462 176.117 -0.013 0.000 1.023 99 I CA -1.474 59.818 61.300 -0.013 0.000 1.083 99 I CB 1.681 39.676 38.000 -0.009 0.000 1.245 99 I HN -0.084 nan 8.210 nan 0.000 0.434 100 L N 7.849 129.064 121.223 -0.013 0.000 2.309 100 L HA 0.587 4.928 4.340 0.002 0.000 0.282 100 L C -0.604 176.263 176.870 -0.005 0.000 1.036 100 L CA -0.228 54.606 54.840 -0.011 0.000 0.806 100 L CB 1.746 43.797 42.059 -0.014 0.000 1.220 100 L HN 0.293 nan 8.230 nan 0.000 0.429 101 V N 3.637 123.549 119.914 -0.003 0.000 2.546 101 V HA 0.504 4.626 4.120 0.002 0.000 0.284 101 V C 0.308 176.406 176.094 0.007 0.000 1.050 101 V CA -0.003 62.300 62.300 0.004 0.000 0.981 101 V CB 1.438 33.264 31.823 0.005 0.000 0.990 101 V HN 0.940 nan 8.190 nan 0.000 0.474 102 T N 3.077 117.639 114.554 0.015 0.000 2.841 102 T HA 0.540 4.891 4.350 0.002 0.000 0.285 102 T C -0.726 173.995 174.700 0.036 0.000 0.991 102 T CA -0.628 61.484 62.100 0.019 0.000 0.966 102 T CB 1.409 70.286 68.868 0.015 0.000 0.962 102 T HN 0.292 nan 8.240 nan 0.000 0.438 103 V N 5.946 125.883 119.914 0.038 0.000 2.446 103 V HA 0.281 4.402 4.120 0.002 0.000 0.276 103 V C 1.559 177.690 176.094 0.062 0.000 1.030 103 V CA -0.185 62.150 62.300 0.059 0.000 1.033 103 V CB -0.050 31.798 31.823 0.042 0.000 0.993 103 V HN 1.136 nan 8.190 nan 0.000 0.477 104 T N 4.010 118.618 114.554 0.089 0.000 2.828 104 T HA 0.239 4.590 4.350 0.002 0.000 0.290 104 T C -1.569 173.180 174.700 0.081 0.000 1.019 104 T CA -1.602 60.547 62.100 0.081 0.000 1.031 104 T CB 0.993 69.919 68.868 0.096 0.000 1.001 104 T HN 0.414 nan 8.240 nan 0.000 0.531 105 P HA -0.137 nan 4.420 nan 0.000 0.216 105 P C 1.881 179.227 177.300 0.077 0.000 1.150 105 P CA 1.348 64.482 63.100 0.057 0.000 0.843 105 P CB -0.111 31.617 31.700 0.046 0.000 0.787 106 S N -0.928 114.843 115.700 0.119 0.000 2.387 106 S HA -0.046 4.425 4.470 0.002 0.000 0.226 106 S C 2.201 176.936 174.600 0.226 0.000 1.026 106 S CA 1.450 59.758 58.200 0.179 0.000 0.972 106 S CB -1.485 61.843 63.200 0.213 0.000 0.814 106 S HN 0.178 nan 8.310 nan 0.000 0.477 107 G N 1.662 110.610 108.800 0.246 0.000 2.418 107 G HA2 -0.061 3.900 3.960 0.002 0.000 0.217 107 G HA3 -0.061 3.900 3.960 0.002 0.000 0.217 107 G C 1.438 176.327 174.900 -0.017 0.000 1.158 107 G CA 0.919 46.101 45.100 0.136 0.000 0.771 107 G HN 0.530 nan 8.290 nan 0.000 0.545 108 L N 0.219 121.455 121.223 0.022 0.000 2.093 108 L HA 0.002 4.343 4.340 0.002 0.000 0.208 108 L C 2.478 179.336 176.870 -0.019 0.000 1.085 108 L CA 1.265 56.104 54.840 -0.001 0.000 0.755 108 L CB -0.360 41.708 42.059 0.015 0.000 0.904 108 L HN 0.184 nan 8.230 nan 0.000 0.435 109 D N 0.455 120.851 120.400 -0.007 0.000 2.104 109 D HA -0.255 4.386 4.640 0.002 0.000 0.194 109 D C 2.137 178.396 176.300 -0.068 0.000 0.994 109 D CA 1.337 55.327 54.000 -0.016 0.000 0.830 109 D CB 0.129 40.939 40.800 0.016 0.000 0.959 109 D HN -0.050 nan 8.370 nan 0.000 0.452 110 K N -0.129 120.188 120.400 -0.139 0.000 2.063 110 K HA -0.112 4.209 4.320 0.002 0.000 0.208 110 K C 1.988 178.443 176.600 -0.241 0.000 1.048 110 K CA 0.867 56.981 56.287 -0.289 0.000 0.928 110 K CB -0.847 31.206 32.500 -0.746 0.000 0.713 110 K HN 0.206 nan 8.250 nan 0.000 0.442 111 L N 1.363 122.484 121.223 -0.169 0.000 2.083 111 L HA -0.108 4.233 4.340 0.002 0.000 0.209 111 L C 1.846 178.706 176.870 -0.017 0.000 1.083 111 L CA 1.963 56.779 54.840 -0.039 0.000 0.752 111 L CB -1.078 40.978 42.059 -0.006 0.000 0.899 111 L HN 0.412 nan 8.230 nan 0.000 0.433 112 N N -1.047 117.629 118.700 -0.040 0.000 2.244 112 N HA -0.202 4.540 4.740 0.002 0.000 0.183 112 N C 1.811 177.287 175.510 -0.057 0.000 1.016 112 N CA 1.328 54.360 53.050 -0.030 0.000 0.866 112 N CB 0.015 38.490 38.487 -0.020 0.000 0.980 112 N HN 0.506 nan 8.380 nan 0.000 0.430 113 Q N -0.821 118.925 119.800 -0.089 0.000 2.079 113 Q HA -0.061 4.280 4.340 0.002 0.000 0.200 113 Q C 2.144 178.046 176.000 -0.162 0.000 0.974 113 Q CA 1.538 57.278 55.803 -0.105 0.000 0.840 113 Q CB -0.102 28.572 28.738 -0.107 0.000 0.898 113 Q HN 0.498 nan 8.270 nan 0.000 0.430 114 C N 0.948 120.095 119.300 -0.254 0.000 2.457 114 C HA -0.032 4.429 4.460 0.002 0.000 0.278 114 C C 2.188 176.954 174.990 -0.374 0.000 1.309 114 C CA 0.215 58.932 59.018 -0.501 0.000 1.735 114 C CB -0.996 26.149 27.740 -0.992 0.000 1.992 114 C HN 0.523 nan 8.230 nan 0.000 0.493 115 N N 1.018 119.638 118.700 -0.133 0.000 2.289 115 N HA -0.121 4.621 4.740 0.002 0.000 0.184 115 N C 1.855 177.336 175.510 -0.047 0.000 1.016 115 N CA 1.088 54.128 53.050 -0.016 0.000 0.872 115 N CB -0.426 38.087 38.487 0.043 0.000 0.973 115 N HN 0.635 nan 8.380 nan 0.000 0.433 116 Q N 0.234 119.994 119.800 -0.067 0.000 2.172 116 Q HA 0.012 4.353 4.340 0.002 0.000 0.200 116 Q C 2.176 178.135 176.000 -0.069 0.000 0.964 116 Q CA 0.620 56.392 55.803 -0.053 0.000 0.855 116 Q CB -0.318 28.395 28.738 -0.043 0.000 0.918 116 Q HN 0.227 nan 8.270 nan 0.000 0.444 117 V N 0.702 120.551 119.914 -0.108 0.000 2.307 117 V HA -0.200 3.921 4.120 0.002 0.000 0.245 117 V C 2.505 178.527 176.094 -0.119 0.000 1.045 117 V CA 1.285 63.516 62.300 -0.115 0.000 1.024 117 V CB -0.574 31.166 31.823 -0.138 0.000 0.651 117 V HN 0.088 nan 8.190 nan 0.000 0.449 118 V N -0.453 119.388 119.914 -0.122 0.000 2.324 118 V HA -0.375 3.746 4.120 0.002 0.000 0.250 118 V C 2.429 178.461 176.094 -0.103 0.000 1.060 118 V CA 2.268 64.515 62.300 -0.088 0.000 1.042 118 V CB -0.750 31.084 31.823 0.018 0.000 0.650 118 V HN 0.580 nan 8.190 nan 0.000 0.450 119 Q N -0.892 118.865 119.800 -0.072 0.000 2.167 119 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 119 Q C 2.387 178.341 176.000 -0.078 0.000 0.970 119 Q CA 1.457 57.223 55.803 -0.062 0.000 0.855 119 Q CB -0.113 28.606 28.738 -0.031 0.000 0.911 119 Q HN 0.697 nan 8.270 nan 0.000 0.438 120 Q N -0.070 119.682 119.800 -0.081 0.000 2.083 120 Q HA -0.141 4.200 4.340 0.002 0.000 0.198 120 Q C 2.117 178.044 176.000 -0.121 0.000 0.969 120 Q CA 0.855 56.621 55.803 -0.062 0.000 0.838 120 Q CB -0.092 28.631 28.738 -0.026 0.000 0.900 120 Q HN 0.286 nan 8.270 nan 0.000 0.436 121 L N 1.377 122.431 121.223 -0.282 0.000 2.012 121 L HA -0.214 4.128 4.340 0.002 0.000 0.210 121 L C 1.817 178.451 176.870 -0.394 0.000 1.073 121 L CA 1.927 56.357 54.840 -0.683 0.000 0.748 121 L CB -0.292 41.250 42.059 -0.862 0.000 0.891 121 L HN 0.133 nan 8.230 nan 0.000 0.431 122 E N -0.267 119.783 120.200 -0.250 0.000 2.106 122 E HA -0.161 4.190 4.350 0.002 0.000 0.192 122 E C 2.185 178.707 176.600 -0.130 0.000 0.984 122 E CA 0.946 57.237 56.400 -0.182 0.000 0.806 122 E CB -0.324 29.285 29.700 -0.153 0.000 0.750 122 E HN 0.685 nan 8.360 nan 0.000 0.458 123 A N 1.676 124.436 122.820 -0.100 0.000 1.883 123 A HA -0.228 4.094 4.320 0.002 0.000 0.217 123 A C 1.717 179.271 177.584 -0.051 0.000 1.186 123 A CA 1.111 53.114 52.037 -0.056 0.000 0.624 123 A CB -0.532 18.449 19.000 -0.032 0.000 0.822 123 A HN 0.253 nan 8.150 nan 0.000 0.444 127 Q N 1.162 120.947 119.800 -0.025 0.000 2.263 127 Q HA 0.294 4.635 4.340 0.002 0.000 0.289 127 Q C 1.353 177.348 176.000 -0.008 0.000 1.061 127 Q CA 1.173 56.969 55.803 -0.012 0.000 0.927 127 Q CB 0.526 29.261 28.738 -0.005 0.000 1.154 127 Q HN 0.382 nan 8.270 nan 0.000 0.378 128 G N 1.716 110.514 108.800 -0.004 0.000 2.198 128 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 128 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 128 G C -0.168 174.730 174.900 -0.003 0.000 1.025 128 G CA 0.091 45.190 45.100 -0.001 0.000 0.769 128 G HN 0.451 nan 8.290 nan 0.000 0.507 129 V N 0.621 120.532 119.914 -0.005 0.000 2.444 129 V HA 0.374 4.495 4.120 0.002 0.000 0.294 129 V C 0.374 176.471 176.094 0.006 0.000 1.022 129 V CA -1.297 61.000 62.300 -0.005 0.000 0.850 129 V CB 1.861 33.674 31.823 -0.017 0.000 0.992 129 V HN 0.372 nan 8.190 nan 0.000 0.426 130 D N 2.743 123.151 120.400 0.013 0.000 2.533 130 D HA -0.063 4.578 4.640 0.002 0.000 0.236 130 D C 1.035 177.362 176.300 0.045 0.000 1.137 130 D CA 0.147 54.163 54.000 0.027 0.000 0.867 130 D CB 1.081 41.897 40.800 0.027 0.000 1.170 130 D HN 0.502 nan 8.370 nan 0.000 0.474 131 I N 4.680 125.291 120.570 0.067 0.000 2.423 131 I HA -0.274 3.897 4.170 0.002 0.000 0.254 131 I C 1.690 177.941 176.117 0.224 0.000 1.151 131 I CA 1.268 62.645 61.300 0.129 0.000 1.421 131 I CB -0.210 37.880 38.000 0.151 0.000 1.079 131 I HN 0.404 nan 8.210 nan 0.000 0.431 132 N N 0.017 118.806 118.700 0.149 0.000 2.331 132 N HA -0.123 4.618 4.740 0.002 0.000 0.180 132 N C 1.814 177.404 175.510 0.135 0.000 1.019 132 N CA 0.955 54.094 53.050 0.149 0.000 0.881 132 N CB -0.276 38.252 38.487 0.068 0.000 0.972 132 N HN 0.309 nan 8.380 nan 0.000 0.435 133 L N 1.696 122.970 121.223 0.084 0.000 2.056 133 L HA 0.048 4.389 4.340 0.002 0.000 0.207 133 L C 2.239 179.129 176.870 0.034 0.000 1.078 133 L CA 1.286 56.156 54.840 0.051 0.000 0.749 133 L CB -1.134 40.940 42.059 0.025 0.000 0.901 133 L HN 0.064 nan 8.230 nan 0.000 0.433 134 A N -0.962 121.865 122.820 0.012 0.000 1.917 134 A HA -0.259 4.063 4.320 0.002 0.000 0.219 134 A C 2.155 179.641 177.584 -0.164 0.000 1.182 134 A CA 2.211 54.188 52.037 -0.099 0.000 0.633 134 A CB -1.086 17.815 19.000 -0.165 0.000 0.819 134 A HN 0.461 nan 8.150 nan 0.000 0.448 135 F N -1.163 118.780 119.950 -0.013 0.000 2.163 135 F HA -0.030 4.498 4.527 0.002 0.000 0.297 135 F C 2.023 177.817 175.800 -0.009 0.000 1.094 135 F CA 1.173 59.166 58.000 -0.011 0.000 1.290 135 F CB -0.418 38.577 39.000 -0.009 0.000 1.017 135 F HN 0.239 nan 8.300 nan 0.000 0.483 136 L N 0.413 121.734 121.223 0.164 0.000 2.042 136 L HA -0.222 4.119 4.340 0.002 0.000 0.210 136 L C 2.080 178.974 176.870 0.041 0.000 1.076 136 L CA 1.797 56.688 54.840 0.086 0.000 0.749 136 L CB -0.718 41.378 42.059 0.062 0.000 0.893 136 L HN 0.134 nan 8.230 nan 0.000 0.432 137 I N -1.166 119.411 120.570 0.011 0.000 2.202 137 I HA -0.258 3.913 4.170 0.002 0.000 0.242 137 I C 2.673 178.775 176.117 -0.025 0.000 1.091 137 I CA 0.972 62.262 61.300 -0.016 0.000 1.368 137 I CB -0.501 37.476 38.000 -0.039 0.000 1.058 137 I HN 0.296 nan 8.210 nan 0.000 0.410 138 R N 1.457 121.928 120.500 -0.048 0.000 2.096 138 R HA -0.221 4.120 4.340 0.002 0.000 0.240 138 R C 1.884 178.184 176.300 0.001 0.000 1.139 138 R CA 2.056 58.126 56.100 -0.050 0.000 0.952 138 R CB -0.820 29.414 30.300 -0.110 0.000 0.854 138 R HN 0.374 nan 8.270 nan 0.000 0.436 139 N N 0.883 119.604 118.700 0.035 0.000 2.120 139 N HA -0.100 4.641 4.740 0.002 0.000 0.188 139 N C 1.483 177.007 175.510 0.024 0.000 1.024 139 N CA 1.158 54.233 53.050 0.043 0.000 0.852 139 N CB -0.527 37.997 38.487 0.062 0.000 1.003 139 N HN 0.352 nan 8.380 nan 0.000 0.424 140 N N 0.714 119.424 118.700 0.017 0.000 2.244 140 N HA -0.022 4.719 4.740 0.002 0.000 0.183 140 N C 1.753 177.264 175.510 0.001 0.000 1.016 140 N CA 0.423 53.479 53.050 0.009 0.000 0.866 140 N CB -0.053 38.438 38.487 0.007 0.000 0.980 140 N HN 0.246 nan 8.380 nan 0.000 0.430 141 L N 1.600 122.820 121.223 -0.005 0.000 2.043 141 L HA -0.186 4.155 4.340 0.002 0.000 0.212 141 L C 2.203 179.072 176.870 -0.001 0.000 1.075 141 L CA 1.388 56.222 54.840 -0.010 0.000 0.752 141 L CB -0.433 41.613 42.059 -0.022 0.000 0.891 141 L HN 0.185 nan 8.230 nan 0.000 0.432 142 E N -0.268 119.935 120.200 0.006 0.000 2.110 142 E HA -0.177 4.174 4.350 0.002 0.000 0.193 142 E C 0.932 177.539 176.600 0.011 0.000 0.988 142 E CA 0.340 56.747 56.400 0.011 0.000 0.804 142 E CB -0.009 29.701 29.700 0.017 0.000 0.745 142 E HN 0.143 nan 8.360 nan 0.000 0.458 146 K N 1.295 121.701 120.400 0.010 0.000 2.089 146 K HA -0.175 4.146 4.320 0.002 0.000 0.210 146 K C 1.690 178.295 176.600 0.008 0.000 1.048 146 K CA 2.005 58.297 56.287 0.009 0.000 0.926 146 K CB -0.548 31.957 32.500 0.009 0.000 0.714 146 K HN 0.466 nan 8.250 nan 0.000 0.448 147 N N 0.765 119.469 118.700 0.007 0.000 2.244 147 N HA -0.091 4.651 4.740 0.002 0.000 0.183 147 N C 1.548 177.061 175.510 0.006 0.000 1.016 147 N CA 0.765 53.819 53.050 0.006 0.000 0.866 147 N CB -0.027 38.462 38.487 0.005 0.000 0.980 147 N HN 0.192 nan 8.380 nan 0.000 0.430 148 L N 0.307 121.534 121.223 0.006 0.000 2.653 148 L HA 0.184 4.525 4.340 0.002 0.000 0.231 148 L C 1.526 178.402 176.870 0.009 0.000 1.153 148 L CA -0.103 54.741 54.840 0.007 0.000 0.933 148 L CB 0.102 42.164 42.059 0.005 0.000 1.175 148 L HN -0.013 nan 8.230 nan 0.000 0.473 149 S N -0.638 115.068 115.700 0.009 0.000 2.368 149 S HA -0.148 4.324 4.470 0.002 0.000 0.225 149 S C 1.376 175.981 174.600 0.009 0.000 1.030 149 S CA 1.182 59.388 58.200 0.010 0.000 0.999 149 S CB -0.192 63.014 63.200 0.009 0.000 0.844 149 S HN 0.570 nan 8.310 nan 0.000 0.459 150 T N 0.000 114.558 114.554 0.007 0.000 3.816 150 T HA 0.000 4.351 4.350 0.002 0.000 0.228 150 T CA 0.000 62.104 62.100 0.007 0.000 1.349 150 T CB 0.000 68.871 68.868 0.006 0.000 0.612 150 T HN 0.000 nan 8.240 nan 0.000 0.658