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 3k6e_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXIAKEFET FLLGQEETFL TPAKNLAVLI DTHNADHATL LLSQXTYTRV DATA SEQUENCE PVVTDEKQFV GTIGLRDIXA YQXEHDLSQE IXADTDIVHX TKTDVAVVSP DATA SEQUENCE DFTITEVLHK LVDESFLPVV DAEGIFQGII TRKSILKAVN ALLHDFSKEY DATA SEQUENCE EIR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.001 0.000 1.280 -1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 -1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 3 A N 1.521 124.386 122.820 0.074 0.000 1.908 3 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 3 A C 2.063 179.745 177.584 0.163 0.000 1.181 3 A CA 2.355 54.464 52.037 0.119 0.000 0.627 3 A CB -0.452 18.592 19.000 0.073 0.000 0.818 3 A HN 0.385 nan 8.150 nan 0.000 0.445 4 K N -0.495 119.973 120.400 0.113 0.000 2.002 4 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 4 K C 2.071 178.751 176.600 0.134 0.000 1.048 4 K CA 1.419 57.769 56.287 0.104 0.000 0.930 4 K CB -0.161 32.380 32.500 0.068 0.000 0.714 4 K HN 0.413 nan 8.250 nan 0.000 0.438 5 E N 0.320 120.606 120.200 0.143 0.000 2.097 5 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 5 E C 1.938 178.694 176.600 0.259 0.000 1.000 5 E CA 1.168 57.667 56.400 0.166 0.000 0.804 5 E CB -0.313 29.470 29.700 0.138 0.000 0.740 5 E HN 0.212 nan 8.360 nan 0.000 0.454 6 F N 1.812 121.831 119.950 0.116 0.000 2.051 6 F HA -0.180 4.347 4.527 0.000 0.000 0.296 6 F C 2.560 178.492 175.800 0.221 0.000 1.122 6 F CA 1.952 60.060 58.000 0.179 0.000 1.201 6 F CB -0.387 38.683 39.000 0.118 0.000 0.978 6 F HN 0.027 nan 8.300 nan 0.000 0.472 7 E N -0.714 119.600 120.200 0.190 0.000 2.049 7 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 7 E C 2.049 178.660 176.600 0.019 0.000 1.007 7 E CA 2.357 58.792 56.400 0.058 0.000 0.809 7 E CB -0.308 29.447 29.700 0.091 0.000 0.749 7 E HN 0.398 nan 8.360 nan 0.000 0.450 8 T N 0.759 115.356 114.554 0.073 0.000 2.635 8 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 8 T C 1.432 176.159 174.700 0.045 0.000 1.040 8 T CA 1.628 63.764 62.100 0.060 0.000 1.156 8 T CB -0.651 68.271 68.868 0.090 0.000 0.863 8 T HN 0.328 nan 8.240 nan 0.000 0.430 9 F N 1.810 121.732 119.950 -0.047 0.000 2.043 9 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 9 F C 1.937 177.675 175.800 -0.103 0.000 1.121 9 F CA 1.200 59.156 58.000 -0.074 0.000 1.199 9 F CB -0.814 38.128 39.000 -0.098 0.000 0.968 9 F HN 0.004 nan 8.300 nan 0.000 0.478 10 L N 0.324 121.221 121.223 -0.542 0.000 2.042 10 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 10 L C 2.469 179.234 176.870 -0.175 0.000 1.076 10 L CA 1.524 56.049 54.840 -0.525 0.000 0.749 10 L CB -0.964 40.872 42.059 -0.371 0.000 0.893 10 L HN 0.251 nan 8.230 nan 0.000 0.432 11 L N -0.808 120.361 121.223 -0.090 0.000 2.081 11 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 11 L C 2.370 179.207 176.870 -0.056 0.000 1.080 11 L CA 1.402 56.246 54.840 0.007 0.000 0.754 11 L CB -1.132 40.925 42.059 -0.003 0.000 0.893 11 L HN 0.427 nan 8.230 nan 0.000 0.433 12 G N -1.473 107.232 108.800 -0.159 0.000 2.625 12 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 12 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 12 G C 1.255 176.017 174.900 -0.229 0.000 1.132 12 G CA 0.205 45.197 45.100 -0.179 0.000 0.782 12 G HN 0.320 nan 8.290 nan 0.000 0.538 13 Q N -0.012 119.645 119.800 -0.239 0.000 2.155 13 Q HA 0.145 4.485 4.340 -0.000 0.000 0.220 13 Q C 1.430 177.075 176.000 -0.592 0.000 0.819 13 Q CA -0.263 55.378 55.803 -0.271 0.000 1.032 13 Q CB 0.473 29.102 28.738 -0.182 0.000 1.151 13 Q HN 0.483 nan 8.270 nan 0.000 0.487 14 E N 1.213 121.053 120.200 -0.599 0.000 2.169 14 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 14 E C 0.728 176.792 176.600 -0.894 0.000 1.016 14 E CA 1.276 57.090 56.400 -0.976 0.000 0.817 14 E CB 0.287 29.798 29.700 -0.315 0.000 0.736 14 E HN 0.521 nan 8.360 nan 0.000 0.462 15 E N -0.677 119.218 120.200 -0.509 0.000 2.489 15 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 15 E C 1.319 177.754 176.600 -0.275 0.000 1.057 15 E CA 0.316 56.523 56.400 -0.322 0.000 0.866 15 E CB 0.364 29.945 29.700 -0.198 0.000 0.916 15 E HN 0.111 nan 8.360 nan 0.000 0.500 16 T N -0.161 114.187 114.554 -0.343 0.000 3.044 16 T HA -0.010 4.340 4.350 -0.000 0.000 0.237 16 T C 1.479 176.099 174.700 -0.132 0.000 1.001 16 T CA 0.288 62.281 62.100 -0.179 0.000 1.160 16 T CB -0.102 68.706 68.868 -0.099 0.000 0.889 16 T HN 0.315 nan 8.240 nan 0.000 0.442 17 F N 0.916 120.816 119.950 -0.084 0.000 2.512 17 F HA 0.442 4.969 4.527 0.000 0.000 0.296 17 F C 0.541 176.262 175.800 -0.131 0.000 1.110 17 F CA -0.522 57.415 58.000 -0.106 0.000 1.446 17 F CB -0.174 38.755 39.000 -0.119 0.000 1.092 17 F HN -0.010 nan 8.300 nan 0.000 0.554 18 L N 2.362 123.444 121.223 -0.234 0.000 2.265 18 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 18 L C -0.779 176.010 176.870 -0.136 0.000 1.033 18 L CA -0.211 54.552 54.840 -0.128 0.000 0.814 18 L CB 1.082 43.051 42.059 -0.149 0.000 1.203 18 L HN 0.058 nan 8.230 nan 0.000 0.423 19 T N 7.073 121.571 114.554 -0.093 0.000 2.779 19 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 19 T C -2.666 171.978 174.700 -0.093 0.000 0.987 19 T CA -1.112 60.942 62.100 -0.077 0.000 0.966 19 T CB 1.386 70.227 68.868 -0.046 0.000 0.933 19 T HN 0.454 nan 8.240 nan 0.000 0.442 20 P HA 0.362 nan 4.420 nan 0.000 0.286 20 P C 0.654 177.895 177.300 -0.098 0.000 1.261 20 P CA -0.528 62.498 63.100 -0.123 0.000 0.821 20 P CB 1.042 32.687 31.700 -0.093 0.000 1.013 21 A N 4.119 126.830 122.820 -0.181 0.000 1.903 21 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 21 A C 1.899 179.515 177.584 0.053 0.000 1.191 21 A CA 2.360 54.379 52.037 -0.031 0.000 0.638 21 A CB -1.502 17.431 19.000 -0.112 0.000 0.823 21 A HN 0.644 nan 8.150 nan 0.000 0.451 22 K N -0.647 119.756 120.400 0.005 0.000 2.206 22 K HA -0.286 4.034 4.320 -0.000 0.000 0.211 22 K C 1.135 177.752 176.600 0.028 0.000 1.047 22 K CA 2.154 58.449 56.287 0.014 0.000 0.933 22 K CB -0.522 31.972 32.500 -0.011 0.000 0.721 22 K HN 0.712 nan 8.250 nan 0.000 0.471 23 N N -0.264 118.452 118.700 0.026 0.000 2.205 23 N HA 0.169 4.909 4.740 -0.000 0.000 0.201 23 N C -0.514 175.036 175.510 0.067 0.000 1.128 23 N CA -0.287 52.785 53.050 0.038 0.000 0.867 23 N CB 0.415 38.914 38.487 0.020 0.000 0.996 23 N HN -0.007 nan 8.380 nan 0.000 0.503 24 L N 0.205 121.479 121.223 0.085 0.000 2.322 24 L HA 0.678 5.017 4.340 -0.000 0.000 0.269 24 L C 0.003 176.933 176.870 0.101 0.000 1.012 24 L CA -1.337 53.563 54.840 0.100 0.000 0.815 24 L CB 1.320 43.444 42.059 0.109 0.000 1.295 24 L HN -0.135 nan 8.230 nan 0.000 0.438 25 A N 1.535 124.413 122.820 0.096 0.000 2.450 25 A HA 0.559 4.879 4.320 -0.000 0.000 0.255 25 A C -0.307 177.293 177.584 0.026 0.000 1.096 25 A CA -0.307 51.769 52.037 0.064 0.000 0.778 25 A CB 0.277 19.321 19.000 0.072 0.000 1.031 25 A HN 0.622 nan 8.150 nan 0.000 0.494 26 V N 1.612 121.527 119.914 0.002 0.000 2.789 26 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 26 V C -0.642 175.401 176.094 -0.084 0.000 1.073 26 V CA -0.937 61.325 62.300 -0.065 0.000 0.921 26 V CB 1.455 33.238 31.823 -0.066 0.000 1.009 26 V HN 0.697 nan 8.190 nan 0.000 0.426 27 L N 5.280 126.423 121.223 -0.134 0.000 2.289 27 L HA 0.583 4.923 4.340 -0.000 0.000 0.285 27 L C 0.299 177.102 176.870 -0.112 0.000 1.049 27 L CA -0.817 53.935 54.840 -0.146 0.000 0.804 27 L CB 1.591 43.529 42.059 -0.202 0.000 1.195 27 L HN 0.746 nan 8.230 nan 0.000 0.428 28 I N -0.906 119.630 120.570 -0.057 0.000 2.692 28 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 28 I C 1.112 177.197 176.117 -0.053 0.000 1.159 28 I CA -0.521 60.753 61.300 -0.042 0.000 1.423 28 I CB 0.389 38.386 38.000 -0.004 0.000 1.380 28 I HN 0.679 nan 8.210 nan 0.000 0.580 29 D N 2.459 122.805 120.400 -0.091 0.000 2.311 29 D HA -0.203 4.436 4.640 -0.000 0.000 0.212 29 D C 1.471 177.707 176.300 -0.106 0.000 0.972 29 D CA 1.605 55.530 54.000 -0.126 0.000 0.887 29 D CB -0.635 40.068 40.800 -0.162 0.000 0.915 29 D HN 0.840 nan 8.370 nan 0.000 0.497 30 T N -3.845 110.674 114.554 -0.058 0.000 3.122 30 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 30 T C 0.416 175.106 174.700 -0.017 0.000 1.067 30 T CA -0.592 61.477 62.100 -0.052 0.000 0.966 30 T CB -0.789 68.049 68.868 -0.050 0.000 1.002 30 T HN 0.184 nan 8.240 nan 0.000 0.542 31 H N 3.510 122.537 119.070 -0.072 0.000 2.886 31 H HA 0.324 4.880 4.556 -0.000 0.000 0.329 31 H C 0.556 175.862 175.328 -0.035 0.000 1.044 31 H CA -0.215 55.804 56.048 -0.047 0.000 1.456 31 H CB 0.431 30.171 29.762 -0.036 0.000 1.464 31 H HN 0.527 nan 8.280 nan 0.000 0.573 32 N N 3.111 121.701 118.700 -0.182 0.000 2.479 32 N HA 0.068 4.808 4.740 -0.000 0.000 0.257 32 N C 0.810 176.367 175.510 0.077 0.000 1.232 32 N CA 0.186 53.208 53.050 -0.047 0.000 0.920 32 N CB 1.100 39.542 38.487 -0.074 0.000 1.105 32 N HN 0.628 nan 8.380 nan 0.000 0.444 33 A N 1.224 124.078 122.820 0.058 0.000 1.972 33 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 33 A C 1.757 179.395 177.584 0.090 0.000 1.169 33 A CA 1.797 53.873 52.037 0.065 0.000 0.635 33 A CB -0.951 18.068 19.000 0.031 0.000 0.810 33 A HN 0.893 nan 8.150 nan 0.000 0.446 34 D N -1.404 119.046 120.400 0.083 0.000 2.097 34 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 34 D C 1.875 178.237 176.300 0.104 0.000 0.989 34 D CA 1.524 55.570 54.000 0.077 0.000 0.827 34 D CB -0.345 40.492 40.800 0.061 0.000 0.966 34 D HN 0.581 nan 8.370 nan 0.000 0.456 35 H N -0.428 118.688 119.070 0.077 0.000 2.436 35 H HA 0.125 4.681 4.556 -0.000 0.000 0.294 35 H C 1.848 177.331 175.328 0.258 0.000 1.048 35 H CA 1.181 57.322 56.048 0.155 0.000 1.353 35 H CB 0.083 29.913 29.762 0.113 0.000 1.414 35 H HN 0.192 nan 8.280 nan 0.000 0.536 36 A N 0.242 123.310 122.820 0.413 0.000 1.892 36 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 36 A C 2.615 180.209 177.584 0.016 0.000 1.188 36 A CA 2.285 54.400 52.037 0.129 0.000 0.631 36 A CB -1.130 17.938 19.000 0.112 0.000 0.822 36 A HN 0.464 nan 8.150 nan 0.000 0.447 37 T N 0.167 114.736 114.554 0.026 0.000 2.635 37 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 37 T C 1.856 176.526 174.700 -0.051 0.000 1.040 37 T CA 1.741 63.834 62.100 -0.012 0.000 1.156 37 T CB -0.513 68.356 68.868 0.003 0.000 0.863 37 T HN 0.391 nan 8.240 nan 0.000 0.430 38 L N 1.051 122.213 121.223 -0.102 0.000 1.989 38 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 38 L C 2.161 178.949 176.870 -0.136 0.000 1.071 38 L CA 1.655 56.398 54.840 -0.161 0.000 0.749 38 L CB -1.296 40.573 42.059 -0.316 0.000 0.890 38 L HN 0.126 nan 8.230 nan 0.000 0.431 39 L N -0.612 120.530 121.223 -0.136 0.000 1.990 39 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 39 L C 2.644 179.485 176.870 -0.049 0.000 1.072 39 L CA 1.923 56.723 54.840 -0.067 0.000 0.755 39 L CB -1.179 40.848 42.059 -0.054 0.000 0.889 39 L HN 0.326 nan 8.230 nan 0.000 0.432 40 L N -0.850 120.341 121.223 -0.053 0.000 2.012 40 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 40 L C 2.636 179.492 176.870 -0.024 0.000 1.073 40 L CA 1.737 56.555 54.840 -0.036 0.000 0.748 40 L CB -0.648 41.386 42.059 -0.042 0.000 0.891 40 L HN 0.490 nan 8.230 nan 0.000 0.431 41 S N -1.456 114.226 115.700 -0.031 0.000 2.465 41 S HA -0.131 4.339 4.470 -0.000 0.000 0.241 41 S C 1.117 175.704 174.600 -0.022 0.000 1.000 41 S CA 0.662 58.847 58.200 -0.025 0.000 0.964 41 S CB -0.135 63.047 63.200 -0.030 0.000 0.763 41 S HN 0.327 nan 8.310 nan 0.000 0.512 45 Y N 2.396 122.750 120.300 0.090 0.000 2.346 45 Y HA 0.526 5.076 4.550 -0.000 0.000 0.330 45 Y C 2.119 178.069 175.900 0.083 0.000 1.178 45 Y CA 0.154 58.351 58.100 0.163 0.000 1.331 45 Y CB 0.683 39.282 38.460 0.232 0.000 1.253 45 Y HN -0.011 nan 8.280 nan 0.000 0.529 46 T N 2.112 116.831 114.554 0.275 0.000 2.857 46 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 46 T C 0.570 175.200 174.700 -0.117 0.000 1.048 46 T CA 0.996 63.146 62.100 0.083 0.000 1.139 46 T CB -0.051 68.887 68.868 0.115 0.000 0.874 46 T HN 0.399 nan 8.240 nan 0.000 0.455 47 R N 0.982 121.210 120.500 -0.452 0.000 2.670 47 R HA 0.619 4.959 4.340 -0.000 0.000 0.289 47 R C -1.111 174.819 176.300 -0.617 0.000 0.965 47 R CA -0.658 54.992 56.100 -0.750 0.000 0.899 47 R CB 2.371 31.918 30.300 -1.255 0.000 1.173 47 R HN 0.130 nan 8.270 nan 0.000 0.456 48 V N -0.441 119.265 119.914 -0.347 0.000 2.823 48 V HA 0.658 4.777 4.120 -0.000 0.000 0.312 48 V C -2.636 173.323 176.094 -0.227 0.000 1.072 48 V CA -2.746 59.425 62.300 -0.215 0.000 0.937 48 V CB 2.168 33.923 31.823 -0.113 0.000 1.013 48 V HN 0.615 nan 8.190 nan 0.000 0.430 49 P HA 0.388 nan 4.420 nan 0.000 0.277 49 P C -0.824 176.269 177.300 -0.344 0.000 1.240 49 P CA -0.212 62.703 63.100 -0.308 0.000 0.798 49 P CB 1.680 32.994 31.700 -0.643 0.000 0.979 50 V N 2.876 122.559 119.914 -0.384 0.000 2.604 50 V HA 0.435 4.555 4.120 -0.000 0.000 0.305 50 V C 0.468 176.345 176.094 -0.362 0.000 1.043 50 V CA -0.621 61.479 62.300 -0.333 0.000 0.888 50 V CB 1.986 33.630 31.823 -0.298 0.000 0.995 50 V HN 0.500 nan 8.190 nan 0.000 0.429 51 V N 1.331 121.107 119.914 -0.229 0.000 3.074 51 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 51 V C 0.126 176.162 176.094 -0.097 0.000 1.117 51 V CA -0.494 61.721 62.300 -0.141 0.000 1.014 51 V CB 1.851 33.646 31.823 -0.046 0.000 1.057 51 V HN 0.906 nan 8.190 nan 0.000 0.438 52 T N -0.761 113.758 114.554 -0.059 0.000 2.788 52 T HA 0.194 4.544 4.350 -0.000 0.000 0.287 52 T C 1.021 175.711 174.700 -0.017 0.000 1.007 52 T CA 0.519 62.593 62.100 -0.043 0.000 1.005 52 T CB 0.907 69.757 68.868 -0.030 0.000 1.012 52 T HN 1.038 nan 8.240 nan 0.000 0.530 53 D N 0.739 121.130 120.400 -0.015 0.000 2.149 53 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 53 D C 1.156 177.461 176.300 0.009 0.000 1.001 53 D CA 1.984 55.982 54.000 -0.003 0.000 0.849 53 D CB -0.583 40.213 40.800 -0.007 0.000 0.939 53 D HN 0.963 nan 8.370 nan 0.000 0.449 54 E N 0.287 120.494 120.200 0.012 0.000 2.311 54 E HA 0.196 4.546 4.350 -0.000 0.000 0.198 54 E C -0.177 176.447 176.600 0.040 0.000 1.115 54 E CA -0.533 55.881 56.400 0.023 0.000 1.140 54 E CB -0.162 29.550 29.700 0.019 0.000 1.204 54 E HN 0.120 nan 8.360 nan 0.000 0.446 55 K N 0.208 120.636 120.400 0.046 0.000 3.209 55 K HA -0.174 4.146 4.320 -0.000 0.000 0.289 55 K C -0.398 176.273 176.600 0.119 0.000 1.191 55 K CA 0.602 56.939 56.287 0.083 0.000 0.851 55 K CB -1.123 31.436 32.500 0.100 0.000 1.242 55 K HN 0.339 nan 8.250 nan 0.000 0.480 56 Q N 0.347 120.197 119.800 0.083 0.000 2.311 56 Q HA 0.065 4.405 4.340 -0.000 0.000 0.272 56 Q C -0.021 176.054 176.000 0.125 0.000 1.012 56 Q CA 0.137 56.004 55.803 0.107 0.000 0.891 56 Q CB 0.325 29.096 28.738 0.055 0.000 1.201 56 Q HN 0.187 nan 8.270 nan 0.000 0.391 57 F N 3.341 123.331 119.950 0.067 0.000 2.541 57 F HA 0.005 4.532 4.527 -0.000 0.000 0.378 57 F C 0.497 176.290 175.800 -0.011 0.000 1.068 57 F CA 0.130 58.153 58.000 0.038 0.000 1.199 57 F CB 0.456 39.531 39.000 0.126 0.000 1.091 57 F HN 0.289 nan 8.300 nan 0.000 0.555 58 V N 5.045 124.481 119.914 -0.798 0.000 2.690 58 V HA 0.482 4.602 4.120 -0.000 0.000 0.240 58 V C 1.155 176.697 176.094 -0.920 0.000 1.078 58 V CA 0.882 62.802 62.300 -0.635 0.000 1.102 58 V CB -0.256 31.330 31.823 -0.395 0.000 0.800 58 V HN 1.058 nan 8.190 nan 0.000 0.479 59 G N -0.264 107.789 108.800 -1.245 0.000 2.325 59 G HA2 0.450 4.410 3.960 -0.000 0.000 0.295 59 G HA3 0.450 4.410 3.960 -0.000 0.000 0.295 59 G C -0.808 173.811 174.900 -0.468 0.000 1.274 59 G CA 0.176 44.815 45.100 -0.768 0.000 0.857 59 G HN 0.302 nan 8.290 nan 0.000 0.499 60 T N -1.919 112.524 114.554 -0.187 0.000 2.950 60 T HA 0.815 5.165 4.350 -0.000 0.000 0.288 60 T C -0.493 174.098 174.700 -0.181 0.000 1.035 60 T CA -0.739 61.262 62.100 -0.166 0.000 1.028 60 T CB 2.136 70.933 68.868 -0.119 0.000 1.109 60 T HN 1.080 nan 8.240 nan 0.000 0.514 61 I N 0.252 120.700 120.570 -0.203 0.000 2.692 61 I HA 0.673 4.843 4.170 -0.000 0.000 0.293 61 I C -0.368 175.647 176.117 -0.170 0.000 1.200 61 I CA -0.553 60.646 61.300 -0.169 0.000 1.036 61 I CB 1.852 39.757 38.000 -0.159 0.000 1.258 61 I HN 1.048 nan 8.210 nan 0.000 0.421 62 G N 5.238 113.962 108.800 -0.127 0.000 2.658 62 G HA2 0.448 4.408 3.960 -0.000 0.000 0.292 62 G HA3 0.448 4.408 3.960 -0.000 0.000 0.292 62 G C 0.229 175.093 174.900 -0.060 0.000 1.320 62 G CA -0.611 44.426 45.100 -0.105 0.000 0.933 62 G HN 0.659 nan 8.290 nan 0.000 0.476 63 L N -0.208 120.991 121.223 -0.041 0.000 2.127 63 L HA -0.084 4.255 4.340 -0.000 0.000 0.211 63 L C 3.049 179.917 176.870 -0.003 0.000 1.089 63 L CA 1.168 55.997 54.840 -0.018 0.000 0.757 63 L CB -0.075 41.976 42.059 -0.012 0.000 0.899 63 L HN 0.647 nan 8.230 nan 0.000 0.434 64 R N 0.080 120.577 120.500 -0.005 0.000 2.096 64 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 64 R C 1.804 178.117 176.300 0.022 0.000 1.127 64 R CA 1.713 57.818 56.100 0.009 0.000 0.968 64 R CB -0.155 30.148 30.300 0.005 0.000 0.861 64 R HN 0.409 nan 8.270 nan 0.000 0.440 65 D N 0.718 121.121 120.400 0.006 0.000 2.117 65 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 65 D C 1.245 177.580 176.300 0.059 0.000 0.987 65 D CA 1.054 55.067 54.000 0.022 0.000 0.829 65 D CB -0.056 40.730 40.800 -0.024 0.000 0.961 65 D HN 0.279 nan 8.370 nan 0.000 0.460 69 Y N 1.373 121.704 120.300 0.051 0.000 2.176 69 Y HA 0.155 4.705 4.550 -0.000 0.000 0.291 69 Y C 1.423 177.409 175.900 0.144 0.000 1.122 69 Y CA 2.373 60.555 58.100 0.136 0.000 1.128 69 Y CB -0.250 38.296 38.460 0.144 0.000 1.005 69 Y HN 0.508 nan 8.280 nan 0.000 0.509 73 H N 0.648 119.557 119.070 -0.268 0.000 2.586 73 H HA 0.185 4.741 4.556 -0.000 0.000 0.273 73 H C -0.101 175.130 175.328 -0.160 0.000 0.997 73 H CA 1.042 56.926 56.048 -0.274 0.000 1.177 73 H CB 0.687 30.148 29.762 -0.502 0.000 1.471 73 H HN 0.298 nan 8.280 nan 0.000 0.538 74 D N 0.672 121.045 120.400 -0.045 0.000 2.800 74 D HA -0.171 4.469 4.640 -0.000 0.000 0.232 74 D C -0.717 175.583 176.300 0.000 0.000 1.137 74 D CA 0.133 54.119 54.000 -0.024 0.000 0.718 74 D CB -1.563 39.219 40.800 -0.029 0.000 1.084 74 D HN 0.299 nan 8.370 nan 0.000 0.432 75 L N 0.927 122.160 121.223 0.016 0.000 2.276 75 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 75 L C 1.347 178.236 176.870 0.032 0.000 1.061 75 L CA -0.498 54.361 54.840 0.031 0.000 0.807 75 L CB 1.305 43.401 42.059 0.062 0.000 1.177 75 L HN 0.263 nan 8.230 nan 0.000 0.429 76 S N 1.697 117.412 115.700 0.024 0.000 2.572 76 S HA -0.071 4.399 4.470 -0.000 0.000 0.267 76 S C 0.892 175.512 174.600 0.032 0.000 1.361 76 S CA -0.101 58.112 58.200 0.022 0.000 1.009 76 S CB 0.986 64.196 63.200 0.016 0.000 0.888 76 S HN 0.786 nan 8.310 nan 0.000 0.553 77 Q N 1.186 121.002 119.800 0.028 0.000 2.014 77 Q HA -0.315 4.025 4.340 -0.000 0.000 0.207 77 Q C 2.103 178.122 176.000 0.032 0.000 0.993 77 Q CA 2.342 58.164 55.803 0.031 0.000 0.850 77 Q CB -0.561 28.192 28.738 0.024 0.000 0.916 77 Q HN 0.999 nan 8.270 nan 0.000 0.417 78 E N 0.108 120.323 120.200 0.024 0.000 2.160 78 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 78 E C 0.677 177.291 176.600 0.023 0.000 0.991 78 E CA 0.845 57.257 56.400 0.020 0.000 0.810 78 E CB -0.384 29.325 29.700 0.014 0.000 0.742 78 E HN 0.470 nan 8.360 nan 0.000 0.466 82 D N 0.382 120.791 120.400 0.016 0.000 2.431 82 D HA 0.243 4.883 4.640 -0.000 0.000 0.213 82 D C 0.117 176.432 176.300 0.026 0.000 1.130 82 D CA 0.975 54.980 54.000 0.009 0.000 0.834 82 D CB 0.431 41.236 40.800 0.008 0.000 0.985 82 D HN 0.218 nan 8.370 nan 0.000 0.504 83 T N 0.394 114.974 114.554 0.043 0.000 2.837 83 T HA 0.293 4.643 4.350 -0.000 0.000 0.285 83 T C -0.661 174.074 174.700 0.058 0.000 0.984 83 T CA -0.660 61.486 62.100 0.078 0.000 1.049 83 T CB 1.459 70.386 68.868 0.099 0.000 0.947 83 T HN -0.060 nan 8.240 nan 0.000 0.472 84 D N 1.753 122.212 120.400 0.099 0.000 2.308 84 D HA 0.257 4.897 4.640 -0.000 0.000 0.251 84 D C 1.534 177.761 176.300 -0.123 0.000 1.127 84 D CA -0.436 53.539 54.000 -0.041 0.000 0.876 84 D CB 0.811 41.525 40.800 -0.144 0.000 1.176 84 D HN 0.410 nan 8.370 nan 0.000 0.446 85 I N 1.991 122.496 120.570 -0.109 0.000 2.182 85 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 85 I C 2.297 178.276 176.117 -0.230 0.000 1.073 85 I CA 1.192 62.407 61.300 -0.141 0.000 1.335 85 I CB 0.006 37.959 38.000 -0.079 0.000 1.031 85 I HN 0.319 nan 8.210 nan 0.000 0.420 86 V N 1.166 120.903 119.914 -0.293 0.000 2.453 86 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 86 V C 1.649 177.543 176.094 -0.334 0.000 1.068 86 V CA 1.511 63.610 62.300 -0.335 0.000 1.070 86 V CB -0.667 30.929 31.823 -0.378 0.000 0.664 86 V HN 0.341 nan 8.190 nan 0.000 0.461 90 K N 2.114 122.452 120.400 -0.104 0.000 2.262 90 K HA 0.453 4.773 4.320 -0.000 0.000 0.282 90 K C 0.999 177.558 176.600 -0.070 0.000 1.066 90 K CA -0.136 56.115 56.287 -0.061 0.000 0.901 90 K CB 0.579 33.053 32.500 -0.043 0.000 1.089 90 K HN 0.835 nan 8.250 nan 0.000 0.476 91 T N -0.731 113.797 114.554 -0.044 0.000 2.969 91 T HA -0.011 4.339 4.350 -0.000 0.000 0.250 91 T C 0.533 175.249 174.700 0.026 0.000 1.021 91 T CA -0.090 61.986 62.100 -0.040 0.000 1.003 91 T CB 0.074 68.909 68.868 -0.055 0.000 1.040 91 T HN 0.451 nan 8.240 nan 0.000 0.492 92 D N 1.771 122.188 120.400 0.027 0.000 2.545 92 D HA 0.374 5.014 4.640 -0.000 0.000 0.227 92 D C -0.915 175.418 176.300 0.055 0.000 1.150 92 D CA 0.039 54.064 54.000 0.043 0.000 1.046 92 D CB -0.046 40.775 40.800 0.034 0.000 1.098 92 D HN 0.220 nan 8.370 nan 0.000 0.502 93 V N 1.882 121.847 119.914 0.085 0.000 2.971 93 V HA 0.735 4.855 4.120 -0.000 0.000 0.309 93 V C -0.904 175.256 176.094 0.109 0.000 1.130 93 V CA -0.842 61.520 62.300 0.104 0.000 0.964 93 V CB 2.005 33.916 31.823 0.148 0.000 1.029 93 V HN 0.461 nan 8.190 nan 0.000 0.427 94 A N 5.055 127.922 122.820 0.080 0.000 2.328 94 A HA 0.791 5.111 4.320 -0.000 0.000 0.284 94 A C -0.332 177.277 177.584 0.041 0.000 1.160 94 A CA 0.181 52.252 52.037 0.058 0.000 0.818 94 A CB 0.902 19.921 19.000 0.033 0.000 1.087 94 A HN 1.805 nan 8.150 nan 0.000 0.504 95 V N 0.762 120.688 119.914 0.019 0.000 3.141 95 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 95 V C -0.256 175.824 176.094 -0.024 0.000 1.157 95 V CA -0.400 61.872 62.300 -0.047 0.000 1.041 95 V CB 1.416 33.149 31.823 -0.150 0.000 1.071 95 V HN 1.583 nan 8.190 nan 0.000 0.441 96 V N -0.358 119.532 119.914 -0.039 0.000 2.735 96 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 96 V C 0.267 176.391 176.094 0.051 0.000 1.061 96 V CA 0.081 62.399 62.300 0.030 0.000 0.913 96 V CB 1.140 33.008 31.823 0.074 0.000 1.005 96 V HN 1.768 nan 8.190 nan 0.000 0.428 97 S N 2.927 118.673 115.700 0.076 0.000 2.576 97 S HA 0.300 4.770 4.470 -0.000 0.000 0.272 97 S C -1.754 172.930 174.600 0.140 0.000 1.352 97 S CA -0.246 57.994 58.200 0.067 0.000 1.021 97 S CB 0.353 63.578 63.200 0.041 0.000 0.887 97 S HN 0.764 nan 8.310 nan 0.000 0.542 98 P HA 0.103 nan 4.420 nan 0.000 0.239 98 P C -0.408 176.835 177.300 -0.096 0.000 1.184 98 P CA 0.749 63.917 63.100 0.114 0.000 0.760 98 P CB -0.114 31.600 31.700 0.024 0.000 0.884 99 D N -0.299 120.036 120.400 -0.110 0.000 2.894 99 D HA 0.100 4.740 4.640 -0.000 0.000 0.273 99 D C 0.251 176.425 176.300 -0.210 0.000 1.328 99 D CA -0.477 53.370 54.000 -0.255 0.000 0.845 99 D CB -0.600 40.120 40.800 -0.133 0.000 1.072 99 D HN 0.195 nan 8.370 nan 0.000 0.484 100 F N 1.082 121.029 119.950 -0.006 0.000 2.563 100 F HA 0.256 4.783 4.527 -0.000 0.000 0.363 100 F C 1.172 176.973 175.800 0.000 0.000 1.123 100 F CA -1.010 56.989 58.000 -0.002 0.000 1.307 100 F CB 0.002 39.001 39.000 -0.002 0.000 1.115 100 F HN -0.211 nan 8.300 nan 0.000 0.592 101 T N 1.750 116.393 114.554 0.150 0.000 2.918 101 T HA 0.344 4.694 4.350 -0.000 0.000 0.283 101 T C 1.207 176.027 174.700 0.199 0.000 1.001 101 T CA -0.889 61.274 62.100 0.105 0.000 1.041 101 T CB 1.112 70.007 68.868 0.045 0.000 1.028 101 T HN 0.593 nan 8.240 nan 0.000 0.511 102 I N 1.977 122.624 120.570 0.128 0.000 2.099 102 I HA -0.183 3.987 4.170 -0.000 0.000 0.239 102 I C 3.088 179.229 176.117 0.040 0.000 1.066 102 I CA 2.327 63.663 61.300 0.059 0.000 1.324 102 I CB -2.210 35.795 38.000 0.009 0.000 1.037 102 I HN 1.003 nan 8.210 nan 0.000 0.401 103 T N -0.772 113.815 114.554 0.054 0.000 2.721 103 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 103 T C 1.705 176.449 174.700 0.073 0.000 1.038 103 T CA 1.904 64.038 62.100 0.056 0.000 1.145 103 T CB -0.586 68.306 68.868 0.041 0.000 0.858 103 T HN 0.560 nan 8.240 nan 0.000 0.459 104 E N 0.668 120.915 120.200 0.079 0.000 2.046 104 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 104 E C 2.286 178.950 176.600 0.106 0.000 0.982 104 E CA 0.956 57.422 56.400 0.109 0.000 0.800 104 E CB -0.217 29.544 29.700 0.102 0.000 0.756 104 E HN 0.408 nan 8.360 nan 0.000 0.449 105 V N 1.330 121.274 119.914 0.051 0.000 2.231 105 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 105 V C 2.570 178.628 176.094 -0.060 0.000 1.058 105 V CA 1.815 64.076 62.300 -0.065 0.000 1.022 105 V CB -0.564 31.135 31.823 -0.206 0.000 0.640 105 V HN 0.320 nan 8.190 nan 0.000 0.445 106 L N -0.361 120.836 121.223 -0.044 0.000 2.127 106 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 106 L C 2.465 179.355 176.870 0.034 0.000 1.089 106 L CA 2.182 57.011 54.840 -0.018 0.000 0.757 106 L CB -1.106 40.962 42.059 0.015 0.000 0.899 106 L HN 0.543 nan 8.230 nan 0.000 0.434 107 H N -0.455 118.607 119.070 -0.014 0.000 2.389 107 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 107 H C 1.837 177.163 175.328 -0.003 0.000 1.081 107 H CA 1.186 57.233 56.048 -0.001 0.000 1.345 107 H CB 0.492 30.259 29.762 0.008 0.000 1.393 107 H HN 0.218 nan 8.280 nan 0.000 0.520 108 K N 0.833 121.175 120.400 -0.098 0.000 2.103 108 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 108 K C 2.206 178.738 176.600 -0.113 0.000 1.052 108 K CA 0.397 56.603 56.287 -0.135 0.000 0.945 108 K CB -0.182 32.294 32.500 -0.041 0.000 0.722 108 K HN 0.340 nan 8.250 nan 0.000 0.443 109 L N 1.207 122.378 121.223 -0.086 0.000 2.675 109 L HA -0.007 4.332 4.340 -0.000 0.000 0.239 109 L C 1.848 178.684 176.870 -0.057 0.000 1.151 109 L CA -0.053 54.746 54.840 -0.068 0.000 0.905 109 L CB 0.030 42.041 42.059 -0.080 0.000 1.057 109 L HN -0.133 nan 8.230 nan 0.000 0.435 110 V N -1.075 118.788 119.914 -0.084 0.000 3.565 110 V HA -0.024 4.096 4.120 -0.000 0.000 0.260 110 V C 1.453 177.508 176.094 -0.064 0.000 1.231 110 V CA 1.037 63.300 62.300 -0.062 0.000 1.100 110 V CB 0.336 32.128 31.823 -0.051 0.000 0.807 110 V HN 0.378 nan 8.190 nan 0.000 0.454 111 D N -0.036 120.309 120.400 -0.092 0.000 2.369 111 D HA 0.070 4.710 4.640 -0.000 0.000 0.231 111 D C 1.133 177.420 176.300 -0.021 0.000 0.967 111 D CA 0.721 54.683 54.000 -0.064 0.000 0.905 111 D CB 0.451 41.193 40.800 -0.096 0.000 1.044 111 D HN 0.751 nan 8.370 nan 0.000 0.487 112 E N -0.440 119.752 120.200 -0.012 0.000 2.586 112 E HA 0.460 4.810 4.350 -0.000 0.000 0.232 112 E C 0.321 176.946 176.600 0.042 0.000 0.854 112 E CA -0.446 55.975 56.400 0.034 0.000 0.938 112 E CB 1.370 31.104 29.700 0.056 0.000 1.518 112 E HN -0.061 nan 8.360 nan 0.000 0.400 113 S N -1.244 114.518 115.700 0.104 0.000 2.684 113 S HA 0.249 4.719 4.470 -0.000 0.000 0.268 113 S C -0.487 174.136 174.600 0.038 0.000 1.075 113 S CA -0.609 57.637 58.200 0.077 0.000 1.184 113 S CB 0.026 63.300 63.200 0.123 0.000 1.129 113 S HN 0.306 nan 8.310 nan 0.000 0.630 114 F N 2.170 122.121 119.950 0.002 0.000 2.427 114 F HA 0.725 5.252 4.527 -0.000 0.000 0.346 114 F C -0.534 175.258 175.800 -0.012 0.000 1.120 114 F CA -1.233 56.767 58.000 -0.000 0.000 1.033 114 F CB 1.889 40.897 39.000 0.013 0.000 1.126 114 F HN 0.119 nan 8.300 nan 0.000 0.462 115 L N 7.541 128.788 121.223 0.040 0.000 2.324 115 L HA 0.584 4.924 4.340 -0.000 0.000 0.274 115 L C -2.624 174.238 176.870 -0.013 0.000 1.012 115 L CA -2.591 52.245 54.840 -0.007 0.000 0.859 115 L CB 0.915 42.916 42.059 -0.097 0.000 1.224 115 L HN 0.244 nan 8.230 nan 0.000 0.429 116 P HA 0.258 nan 4.420 nan 0.000 0.274 116 P C -1.178 176.028 177.300 -0.158 0.000 1.231 116 P CA -0.244 62.833 63.100 -0.038 0.000 0.790 116 P CB 1.126 32.652 31.700 -0.290 0.000 0.951 117 V N 3.511 123.322 119.914 -0.172 0.000 2.409 117 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 117 V C -0.145 175.826 176.094 -0.205 0.000 1.020 117 V CA -0.469 61.726 62.300 -0.175 0.000 0.848 117 V CB 1.757 33.497 31.823 -0.139 0.000 0.990 117 V HN 0.233 nan 8.190 nan 0.000 0.430 118 V N 3.467 123.298 119.914 -0.137 0.000 2.733 118 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 118 V C -0.762 175.319 176.094 -0.022 0.000 1.084 118 V CA -1.027 61.223 62.300 -0.083 0.000 0.905 118 V CB 2.143 33.901 31.823 -0.108 0.000 1.010 118 V HN 0.944 nan 8.190 nan 0.000 0.424 119 D N 3.418 123.816 120.400 -0.003 0.000 2.360 119 D HA 0.302 4.942 4.640 -0.000 0.000 0.242 119 D C 1.257 177.571 176.300 0.024 0.000 1.184 119 D CA -0.042 53.964 54.000 0.009 0.000 0.930 119 D CB 1.278 42.082 40.800 0.006 0.000 1.161 119 D HN 0.632 nan 8.370 nan 0.000 0.447 120 A N -0.041 122.792 122.820 0.021 0.000 2.234 120 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 120 A C 1.882 179.485 177.584 0.032 0.000 1.167 120 A CA 1.549 53.602 52.037 0.027 0.000 0.698 120 A CB -0.925 18.087 19.000 0.020 0.000 0.779 120 A HN 0.749 nan 8.150 nan 0.000 0.475 121 E N -1.262 118.956 120.200 0.031 0.000 2.033 121 E HA 0.131 4.481 4.350 -0.000 0.000 0.189 121 E C 1.309 177.941 176.600 0.054 0.000 0.979 121 E CA 0.984 57.405 56.400 0.036 0.000 0.802 121 E CB -0.087 29.631 29.700 0.030 0.000 0.763 121 E HN 0.673 nan 8.360 nan 0.000 0.449 122 G N 0.001 108.843 108.800 0.071 0.000 2.198 122 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.156 122 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.156 122 G C -0.273 174.718 174.900 0.151 0.000 1.012 122 G CA -0.059 45.108 45.100 0.112 0.000 0.692 122 G HN 0.120 nan 8.290 nan 0.000 0.492 123 I N 1.728 122.368 120.570 0.117 0.000 2.331 123 I HA 0.521 4.690 4.170 -0.000 0.000 0.292 123 I C 0.339 176.549 176.117 0.155 0.000 0.998 123 I CA -1.255 60.128 61.300 0.138 0.000 1.267 123 I CB 0.848 38.895 38.000 0.079 0.000 1.386 123 I HN 0.148 nan 8.210 nan 0.000 0.476 124 F N 6.065 126.074 119.950 0.099 0.000 2.543 124 F HA 0.140 4.667 4.527 -0.000 0.000 0.375 124 F C 1.021 176.838 175.800 0.028 0.000 1.075 124 F CA 0.520 58.561 58.000 0.069 0.000 1.225 124 F CB 0.485 39.602 39.000 0.196 0.000 1.099 124 F HN 0.577 nan 8.300 nan 0.000 0.561 125 Q N 3.429 122.752 119.800 -0.795 0.000 2.210 125 Q HA 0.387 4.727 4.340 -0.000 0.000 0.252 125 Q C 0.174 175.716 176.000 -0.763 0.000 0.811 125 Q CA 0.065 55.501 55.803 -0.611 0.000 0.953 125 Q CB 1.386 29.964 28.738 -0.267 0.000 1.136 125 Q HN 0.949 nan 8.270 nan 0.000 0.491 126 G N 0.439 108.581 108.800 -1.098 0.000 2.322 126 G HA2 0.437 4.397 3.960 -0.000 0.000 0.295 126 G HA3 0.437 4.397 3.960 -0.000 0.000 0.295 126 G C -1.938 172.799 174.900 -0.271 0.000 1.369 126 G CA -0.762 43.974 45.100 -0.606 0.000 0.821 126 G HN 0.098 nan 8.290 nan 0.000 0.536 127 I N -1.988 118.538 120.570 -0.072 0.000 2.785 127 I HA 0.851 5.021 4.170 -0.000 0.000 0.302 127 I C -0.603 175.454 176.117 -0.101 0.000 1.069 127 I CA -1.407 59.882 61.300 -0.019 0.000 1.045 127 I CB 2.173 40.219 38.000 0.076 0.000 1.236 127 I HN 0.489 nan 8.210 nan 0.000 0.429 128 I N 2.939 123.429 120.570 -0.135 0.000 2.509 128 I HA 0.659 4.829 4.170 -0.000 0.000 0.293 128 I C -0.346 175.646 176.117 -0.207 0.000 1.020 128 I CA -0.398 60.818 61.300 -0.141 0.000 1.088 128 I CB 2.362 40.252 38.000 -0.183 0.000 1.267 128 I HN 0.860 nan 8.210 nan 0.000 0.430 129 T N 0.968 115.392 114.554 -0.217 0.000 2.916 129 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 129 T C 0.853 175.444 174.700 -0.181 0.000 1.055 129 T CA -0.946 60.967 62.100 -0.312 0.000 1.009 129 T CB 2.126 70.691 68.868 -0.504 0.000 1.118 129 T HN 0.504 nan 8.240 nan 0.000 0.497 130 R N 0.426 120.832 120.500 -0.156 0.000 2.103 130 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 130 R C 2.340 178.607 176.300 -0.055 0.000 1.142 130 R CA 1.585 57.636 56.100 -0.081 0.000 0.960 130 R CB -0.287 29.986 30.300 -0.045 0.000 0.858 130 R HN 0.669 nan 8.270 nan 0.000 0.439 131 K N 0.963 121.324 120.400 -0.065 0.000 2.057 131 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 131 K C 2.139 178.734 176.600 -0.008 0.000 1.049 131 K CA 1.960 58.232 56.287 -0.025 0.000 0.931 131 K CB -0.015 32.477 32.500 -0.013 0.000 0.714 131 K HN 0.224 nan 8.250 nan 0.000 0.440 132 S N 0.215 115.901 115.700 -0.023 0.000 2.428 132 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 132 S C 1.989 176.632 174.600 0.071 0.000 1.014 132 S CA 0.676 58.892 58.200 0.027 0.000 0.957 132 S CB -0.272 62.942 63.200 0.024 0.000 0.784 132 S HN 0.290 nan 8.310 nan 0.000 0.499 133 I N 1.025 121.608 120.570 0.021 0.000 2.500 133 I HA 0.004 4.174 4.170 -0.000 0.000 0.252 133 I C 2.308 178.451 176.117 0.043 0.000 1.142 133 I CA 0.623 61.928 61.300 0.007 0.000 1.451 133 I CB -0.164 37.775 38.000 -0.102 0.000 1.093 133 I HN 0.258 nan 8.210 nan 0.000 0.430 134 L N 0.213 121.456 121.223 0.033 0.000 1.989 134 L HA -0.293 4.047 4.340 -0.000 0.000 0.211 134 L C 2.528 179.430 176.870 0.053 0.000 1.071 134 L CA 1.597 56.464 54.840 0.044 0.000 0.749 134 L CB -0.570 41.503 42.059 0.025 0.000 0.890 134 L HN 0.129 nan 8.230 nan 0.000 0.431 135 K N -0.372 120.056 120.400 0.047 0.000 2.077 135 K HA -0.295 4.025 4.320 -0.000 0.000 0.213 135 K C 2.115 178.762 176.600 0.079 0.000 1.051 135 K CA 1.836 58.152 56.287 0.049 0.000 0.929 135 K CB -0.377 32.147 32.500 0.041 0.000 0.715 135 K HN 0.381 nan 8.250 nan 0.000 0.451 136 A N 0.937 123.821 122.820 0.107 0.000 1.902 136 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 136 A C 2.316 180.032 177.584 0.221 0.000 1.181 136 A CA 1.956 54.072 52.037 0.133 0.000 0.623 136 A CB -0.772 18.336 19.000 0.181 0.000 0.818 136 A HN 0.284 nan 8.150 nan 0.000 0.443 137 V N -1.399 118.645 119.914 0.216 0.000 2.667 137 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 137 V C 1.599 177.784 176.094 0.151 0.000 1.065 137 V CA 2.104 64.577 62.300 0.288 0.000 1.083 137 V CB -1.045 30.947 31.823 0.280 0.000 0.692 137 V HN 0.483 nan 8.190 nan 0.000 0.468 138 N N 1.549 120.296 118.700 0.079 0.000 2.430 138 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 138 N C 1.866 177.405 175.510 0.049 0.000 1.032 138 N CA 1.595 54.644 53.050 -0.001 0.000 0.893 138 N CB -0.261 38.225 38.487 -0.002 0.000 0.957 138 N HN 0.709 nan 8.380 nan 0.000 0.442 139 A N 0.728 123.645 122.820 0.161 0.000 2.024 139 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 139 A C 2.135 179.863 177.584 0.240 0.000 1.164 139 A CA 0.824 53.000 52.037 0.232 0.000 0.643 139 A CB -0.408 18.799 19.000 0.344 0.000 0.806 139 A HN 0.255 nan 8.150 nan 0.000 0.451 140 L N -1.253 120.012 121.223 0.070 0.000 2.558 140 L HA 0.069 4.409 4.340 -0.000 0.000 0.225 140 L C 2.162 178.920 176.870 -0.188 0.000 1.128 140 L CA -0.079 54.719 54.840 -0.071 0.000 0.868 140 L CB -0.241 41.759 42.059 -0.099 0.000 1.006 140 L HN 0.327 nan 8.230 nan 0.000 0.454 141 L N 0.257 121.315 121.223 -0.276 0.000 2.027 141 L HA -0.227 4.113 4.340 -0.000 0.000 0.206 141 L C 2.965 179.713 176.870 -0.203 0.000 1.074 141 L CA 1.596 56.116 54.840 -0.534 0.000 0.745 141 L CB -0.568 41.277 42.059 -0.357 0.000 0.898 141 L HN 0.415 nan 8.230 nan 0.000 0.433 142 H N -1.975 117.051 119.070 -0.073 0.000 2.426 142 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 142 H C 0.625 175.987 175.328 0.056 0.000 1.107 142 H CA 1.568 57.614 56.048 -0.003 0.000 1.298 142 H CB -0.681 29.082 29.762 0.003 0.000 1.377 142 H HN 0.343 nan 8.280 nan 0.000 0.519 143 D N 0.310 120.341 120.400 -0.615 0.000 2.352 143 D HA 0.114 4.754 4.640 -0.000 0.000 0.236 143 D C -0.301 176.045 176.300 0.077 0.000 1.148 143 D CA -0.054 53.761 54.000 -0.309 0.000 0.844 143 D CB -0.449 40.103 40.800 -0.413 0.000 0.933 143 D HN 0.098 nan 8.370 nan 0.000 0.507 144 F N 0.700 120.550 119.950 -0.167 0.000 2.410 144 F HA 0.391 4.918 4.527 -0.000 0.000 0.324 144 F C 0.973 176.712 175.800 -0.102 0.000 1.093 144 F CA -1.529 56.401 58.000 -0.115 0.000 1.028 144 F CB 1.103 40.052 39.000 -0.085 0.000 1.309 144 F HN -0.310 nan 8.300 nan 0.000 0.499 145 S N 0.563 116.271 115.700 0.013 0.000 2.548 145 S HA 0.456 4.926 4.470 -0.000 0.000 0.276 145 S C -1.275 173.246 174.600 -0.131 0.000 1.129 145 S CA -1.350 56.809 58.200 -0.070 0.000 0.931 145 S CB 1.856 64.989 63.200 -0.112 0.000 1.068 145 S HN 0.370 nan 8.310 nan 0.000 0.480 146 K N 1.696 121.975 120.400 -0.202 0.000 2.611 146 K HA -0.123 4.197 4.320 -0.000 0.000 0.280 146 K C 1.222 177.586 176.600 -0.392 0.000 0.964 146 K CA 0.293 56.367 56.287 -0.355 0.000 1.029 146 K CB 0.339 32.427 32.500 -0.688 0.000 0.862 146 K HN 0.948 nan 8.250 nan 0.000 0.501 147 E N 2.441 122.475 120.200 -0.276 0.000 2.085 147 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 147 E C 1.463 177.989 176.600 -0.125 0.000 0.994 147 E CA 1.762 58.078 56.400 -0.141 0.000 0.801 147 E CB -0.288 29.395 29.700 -0.028 0.000 0.743 147 E HN 0.651 nan 8.360 nan 0.000 0.453 148 Y N -0.246 120.049 120.300 -0.008 0.000 2.619 148 Y HA 0.265 4.815 4.550 -0.000 0.000 0.308 148 Y C 0.774 176.665 175.900 -0.014 0.000 1.192 148 Y CA 0.359 58.453 58.100 -0.010 0.000 1.319 148 Y CB -0.507 37.950 38.460 -0.005 0.000 1.030 148 Y HN 0.041 nan 8.280 nan 0.000 0.517 149 E N 0.567 120.648 120.200 -0.197 0.000 2.474 149 E HA 0.243 4.593 4.350 -0.000 0.000 0.195 149 E C -0.611 175.949 176.600 -0.066 0.000 1.039 149 E CA 0.059 56.399 56.400 -0.100 0.000 0.881 149 E CB 0.272 29.864 29.700 -0.180 0.000 0.970 149 E HN 0.426 nan 8.360 nan 0.000 0.486 150 I N -0.013 120.523 120.570 -0.058 0.000 2.686 150 I HA 0.509 4.679 4.170 -0.000 0.000 0.295 150 I C 0.097 176.199 176.117 -0.024 0.000 1.114 150 I CA -0.471 60.797 61.300 -0.053 0.000 1.038 150 I CB 2.100 40.045 38.000 -0.091 0.000 1.238 150 I HN -0.125 nan 8.210 nan 0.000 0.420 151 R N 0.000 120.486 120.500 -0.023 0.000 2.786 151 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 151 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 151 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 151 R HN 0.000 nan 8.270 nan 0.000 0.535