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 3m92_1_B DATA FIRST_RESID 2 DATA SEQUENCE NKETQPIDRE TLLKEANKII REHEDTLAGI EATGVTQRNG VLVFTGDYFL DATA SEQUENCE DEQGLPTAKS TAVFNXFKHL AHVLSEKYHL V 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.002 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 K N 0.477 120.876 120.400 -0.002 0.000 2.313 3 K HA 0.397 4.717 4.320 -0.001 0.000 0.235 3 K C -0.135 176.463 176.600 -0.003 0.000 1.035 3 K CA -0.345 55.940 56.287 -0.003 0.000 0.868 3 K CB 1.612 34.110 32.500 -0.003 0.000 1.232 3 K HN 0.183 nan 8.250 nan 0.000 0.459 4 E N -1.011 119.187 120.200 -0.003 0.000 2.676 4 E HA 0.044 4.393 4.350 -0.001 0.000 0.225 4 E C -0.331 176.267 176.600 -0.004 0.000 0.944 4 E CA -0.321 56.077 56.400 -0.004 0.000 1.156 4 E CB 0.644 30.341 29.700 -0.004 0.000 1.117 4 E HN 0.555 nan 8.360 nan 0.000 0.523 5 T N -1.145 113.407 114.554 -0.004 0.000 2.881 5 T HA 0.233 4.583 4.350 -0.001 0.000 0.278 5 T C 0.030 174.728 174.700 -0.003 0.000 0.982 5 T CA -0.825 61.273 62.100 -0.004 0.000 0.989 5 T CB 1.852 70.718 68.868 -0.004 0.000 1.058 5 T HN 0.110 nan 8.240 nan 0.000 0.529 6 Q N 1.437 121.235 119.800 -0.003 0.000 2.261 6 Q HA 0.339 4.678 4.340 -0.001 0.000 0.252 6 Q C -2.139 173.859 176.000 -0.003 0.000 0.915 6 Q CA -1.881 53.921 55.803 -0.003 0.000 0.915 6 Q CB 0.559 29.295 28.738 -0.003 0.000 1.204 6 Q HN 0.502 nan 8.270 nan 0.000 0.421 7 P HA 0.253 nan 4.420 nan 0.000 0.275 7 P C -1.046 176.252 177.300 -0.003 0.000 1.228 7 P CA -0.066 63.032 63.100 -0.003 0.000 0.786 7 P CB 0.876 32.574 31.700 -0.003 0.000 0.927 8 I N 1.439 122.007 120.570 -0.003 0.000 2.827 8 I HA 0.227 4.396 4.170 -0.001 0.000 0.298 8 I C -0.977 175.137 176.117 -0.004 0.000 1.235 8 I CA -0.945 60.353 61.300 -0.004 0.000 1.021 8 I CB 2.423 40.420 38.000 -0.004 0.000 1.259 8 I HN 0.369 nan 8.210 nan 0.000 0.427 9 D N 5.288 125.686 120.400 -0.004 0.000 2.348 9 D HA 0.200 4.839 4.640 -0.001 0.000 0.249 9 D C 0.959 177.256 176.300 -0.005 0.000 1.110 9 D CA -0.502 53.495 54.000 -0.004 0.000 0.967 9 D CB 0.889 41.687 40.800 -0.003 0.000 1.139 9 D HN 0.563 nan 8.370 nan 0.000 0.466 10 R N 0.330 120.827 120.500 -0.005 0.000 2.083 10 R HA -0.262 4.077 4.340 -0.001 0.000 0.237 10 R C 1.799 178.095 176.300 -0.006 0.000 1.137 10 R CA 1.914 58.011 56.100 -0.005 0.000 0.951 10 R CB -0.271 30.026 30.300 -0.005 0.000 0.851 10 R HN 0.742 nan 8.270 nan 0.000 0.434 11 E N -0.517 119.680 120.200 -0.005 0.000 2.038 11 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 11 E C 1.600 178.196 176.600 -0.005 0.000 1.000 11 E CA 2.226 58.623 56.400 -0.005 0.000 0.803 11 E CB -0.057 29.641 29.700 -0.004 0.000 0.750 11 E HN 0.441 nan 8.360 nan 0.000 0.448 12 T N 1.449 116.000 114.554 -0.005 0.000 2.821 12 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 12 T C 1.768 176.465 174.700 -0.006 0.000 1.046 12 T CA 1.057 63.154 62.100 -0.005 0.000 1.139 12 T CB -0.271 68.595 68.868 -0.004 0.000 0.871 12 T HN 0.111 nan 8.240 nan 0.000 0.454 13 L N 1.061 122.280 121.223 -0.006 0.000 2.017 13 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 13 L C 2.164 179.028 176.870 -0.010 0.000 1.073 13 L CA 1.553 56.388 54.840 -0.008 0.000 0.745 13 L CB -0.812 41.242 42.059 -0.008 0.000 0.894 13 L HN 0.240 nan 8.230 nan 0.000 0.432 14 L N -0.823 120.394 121.223 -0.010 0.000 2.083 14 L HA -0.249 4.090 4.340 -0.001 0.000 0.209 14 L C 2.621 179.485 176.870 -0.011 0.000 1.083 14 L CA 1.403 56.236 54.840 -0.011 0.000 0.752 14 L CB -0.562 41.491 42.059 -0.010 0.000 0.899 14 L HN 0.272 nan 8.230 nan 0.000 0.433 15 K N -0.320 120.074 120.400 -0.009 0.000 2.032 15 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 15 K C 2.107 178.703 176.600 -0.007 0.000 1.048 15 K CA 1.278 57.561 56.287 -0.007 0.000 0.927 15 K CB -0.035 32.461 32.500 -0.005 0.000 0.712 15 K HN 0.262 nan 8.250 nan 0.000 0.441 16 E N 0.246 120.442 120.200 -0.007 0.000 2.077 16 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 16 E C 2.024 178.617 176.600 -0.010 0.000 0.989 16 E CA 1.149 57.546 56.400 -0.006 0.000 0.800 16 E CB -0.121 29.576 29.700 -0.005 0.000 0.746 16 E HN 0.309 nan 8.360 nan 0.000 0.452 17 A N 1.979 124.789 122.820 -0.017 0.000 1.902 17 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 17 A C 1.938 179.503 177.584 -0.031 0.000 1.181 17 A CA 1.374 53.395 52.037 -0.028 0.000 0.623 17 A CB -0.447 18.535 19.000 -0.030 0.000 0.818 17 A HN 0.154 nan 8.150 nan 0.000 0.443 18 N N -0.174 118.513 118.700 -0.022 0.000 2.244 18 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 18 N C 1.614 177.116 175.510 -0.012 0.000 1.016 18 N CA 1.316 54.354 53.050 -0.019 0.000 0.866 18 N CB -0.248 38.230 38.487 -0.015 0.000 0.980 18 N HN 0.550 nan 8.380 nan 0.000 0.430 19 K N 0.737 121.134 120.400 -0.006 0.000 2.097 19 K HA 0.046 4.365 4.320 -0.001 0.000 0.205 19 K C 2.051 178.661 176.600 0.016 0.000 1.050 19 K CA 0.643 56.932 56.287 0.004 0.000 0.938 19 K CB -0.015 32.488 32.500 0.005 0.000 0.718 19 K HN 0.125 nan 8.250 nan 0.000 0.442 20 I N 0.761 121.336 120.570 0.008 0.000 2.226 20 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 20 I C 2.082 178.207 176.117 0.013 0.000 1.100 20 I CA 1.267 62.583 61.300 0.026 0.000 1.374 20 I CB -0.255 37.732 38.000 -0.021 0.000 1.057 20 I HN 0.134 nan 8.210 nan 0.000 0.413 21 I N 0.236 120.781 120.570 -0.042 0.000 2.179 21 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 21 I C 2.701 178.833 176.117 0.025 0.000 1.088 21 I CA 1.131 62.404 61.300 -0.046 0.000 1.357 21 I CB -0.399 37.571 38.000 -0.050 0.000 1.051 21 I HN 0.164 nan 8.210 nan 0.000 0.409 22 R N 0.793 121.305 120.500 0.020 0.000 2.081 22 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 22 R C 2.062 178.385 176.300 0.038 0.000 1.131 22 R CA 1.393 57.506 56.100 0.022 0.000 0.960 22 R CB -0.750 29.555 30.300 0.009 0.000 0.856 22 R HN 0.502 nan 8.270 nan 0.000 0.436 23 E N -0.315 119.921 120.200 0.060 0.000 2.077 23 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 23 E C 2.045 178.688 176.600 0.071 0.000 0.989 23 E CA 0.965 57.399 56.400 0.057 0.000 0.800 23 E CB -0.110 29.638 29.700 0.079 0.000 0.746 23 E HN 0.528 nan 8.360 nan 0.000 0.452 24 H N -0.067 118.989 119.070 -0.023 0.000 2.353 24 H HA -0.117 4.438 4.556 -0.002 0.000 0.300 24 H C 2.228 177.541 175.328 -0.025 0.000 1.090 24 H CA 1.273 57.309 56.048 -0.020 0.000 1.327 24 H CB 0.160 29.914 29.762 -0.013 0.000 1.383 24 H HN 0.265 nan 8.280 nan 0.000 0.508 25 E N 0.890 121.153 120.200 0.104 0.000 2.058 25 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 25 E C 1.842 178.446 176.600 0.007 0.000 0.997 25 E CA 1.583 58.008 56.400 0.042 0.000 0.801 25 E CB 0.030 29.746 29.700 0.027 0.000 0.746 25 E HN 0.318 nan 8.360 nan 0.000 0.450 26 D N -0.750 119.644 120.400 -0.009 0.000 2.097 26 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 26 D C 1.824 178.078 176.300 -0.076 0.000 0.989 26 D CA 1.977 55.953 54.000 -0.040 0.000 0.827 26 D CB -0.181 40.590 40.800 -0.048 0.000 0.966 26 D HN 0.120 nan 8.370 nan 0.000 0.456 27 T N 0.073 114.565 114.554 -0.105 0.000 2.788 27 T HA -0.076 4.273 4.350 -0.001 0.000 0.268 27 T C 2.041 176.690 174.700 -0.085 0.000 1.044 27 T CA 0.552 62.551 62.100 -0.169 0.000 1.139 27 T CB -0.284 68.453 68.868 -0.218 0.000 0.867 27 T HN 0.152 nan 8.240 nan 0.000 0.454 28 L N 0.822 122.023 121.223 -0.038 0.000 2.187 28 L HA -0.128 4.211 4.340 -0.001 0.000 0.213 28 L C 2.934 179.815 176.870 0.018 0.000 1.100 28 L CA 0.922 55.765 54.840 0.004 0.000 0.765 28 L CB -0.612 41.458 42.059 0.018 0.000 0.904 28 L HN 0.256 nan 8.230 nan 0.000 0.437 29 A N 0.050 122.870 122.820 0.000 0.000 1.948 29 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 29 A C 2.195 179.797 177.584 0.030 0.000 1.177 29 A CA 1.933 53.975 52.037 0.007 0.000 0.636 29 A CB -0.998 17.995 19.000 -0.011 0.000 0.815 29 A HN 0.471 nan 8.150 nan 0.000 0.449 30 G N -1.454 107.372 108.800 0.043 0.000 3.042 30 G HA2 0.387 4.346 3.960 -0.001 0.000 0.212 30 G HA3 0.387 4.346 3.960 -0.001 0.000 0.212 30 G C 0.397 175.443 174.900 0.243 0.000 1.166 30 G CA -0.216 44.971 45.100 0.143 0.000 0.767 30 G HN 0.418 nan 8.290 nan 0.000 0.546 31 I N 0.559 121.221 120.570 0.154 0.000 2.385 31 I HA 0.393 4.563 4.170 -0.001 0.000 0.294 31 I C -0.316 175.865 176.117 0.105 0.000 0.988 31 I CA -0.365 61.008 61.300 0.122 0.000 1.265 31 I CB 1.804 39.844 38.000 0.068 0.000 1.388 31 I HN -0.029 nan 8.210 nan 0.000 0.480 32 E N 4.511 124.779 120.200 0.113 0.000 2.304 32 E HA 0.547 4.896 4.350 -0.001 0.000 0.277 32 E C -1.425 175.252 176.600 0.128 0.000 0.898 32 E CA -0.846 55.611 56.400 0.094 0.000 0.764 32 E CB 2.115 31.837 29.700 0.035 0.000 1.216 32 E HN 0.684 nan 8.360 nan 0.000 0.419 33 A N 2.269 125.105 122.820 0.027 0.000 2.354 33 A HA 0.323 4.643 4.320 -0.001 0.000 0.281 33 A C 0.753 178.295 177.584 -0.069 0.000 1.174 33 A CA 0.168 52.110 52.037 -0.158 0.000 0.828 33 A CB 0.165 18.975 19.000 -0.316 0.000 1.099 33 A HN 0.667 nan 8.150 nan 0.000 0.516 34 T N -0.189 114.319 114.554 -0.077 0.000 3.003 34 T HA 0.479 4.829 4.350 -0.001 0.000 0.261 34 T C 0.665 175.330 174.700 -0.058 0.000 1.003 34 T CA 0.443 62.510 62.100 -0.055 0.000 0.917 34 T CB 0.248 69.082 68.868 -0.056 0.000 1.084 34 T HN 1.201 nan 8.240 nan 0.000 0.522 35 G N 0.241 108.996 108.800 -0.075 0.000 2.659 35 G HA2 0.641 4.601 3.960 -0.001 0.000 0.296 35 G HA3 0.641 4.601 3.960 -0.001 0.000 0.296 35 G C -2.069 172.754 174.900 -0.128 0.000 1.369 35 G CA -0.735 44.315 45.100 -0.083 0.000 0.937 35 G HN 0.430 nan 8.290 nan 0.000 0.485 36 V N 0.545 120.347 119.914 -0.186 0.000 2.851 36 V HA 0.878 4.997 4.120 -0.001 0.000 0.307 36 V C -0.268 175.663 176.094 -0.272 0.000 1.129 36 V CA 0.225 62.297 62.300 -0.379 0.000 0.932 36 V CB 2.176 33.631 31.823 -0.614 0.000 1.024 36 V HN 1.471 nan 8.190 nan 0.000 0.426 37 T N 2.696 117.086 114.554 -0.272 0.000 2.864 37 T HA 0.651 5.000 4.350 -0.001 0.000 0.289 37 T C -0.893 173.700 174.700 -0.178 0.000 1.082 37 T CA -0.694 61.302 62.100 -0.173 0.000 1.009 37 T CB 2.037 70.844 68.868 -0.102 0.000 1.234 37 T HN 0.836 nan 8.240 nan 0.000 0.526 38 Q N -0.070 119.667 119.800 -0.106 0.000 2.325 38 Q HA 0.647 4.986 4.340 -0.001 0.000 0.270 38 Q C -0.943 175.034 176.000 -0.037 0.000 1.020 38 Q CA -0.756 55.005 55.803 -0.070 0.000 0.785 38 Q CB 1.228 29.942 28.738 -0.041 0.000 1.259 38 Q HN 0.979 nan 8.270 nan 0.000 0.452 39 R N 2.958 123.444 120.500 -0.024 0.000 2.451 39 R HA 0.320 4.660 4.340 -0.001 0.000 0.307 39 R C -0.232 176.069 176.300 0.002 0.000 0.965 39 R CA -0.353 55.742 56.100 -0.008 0.000 0.865 39 R CB 0.284 30.582 30.300 -0.003 0.000 1.174 39 R HN 0.925 nan 8.270 nan 0.000 0.455 40 N N 1.167 119.869 118.700 0.002 0.000 2.716 40 N HA -0.238 4.502 4.740 -0.001 0.000 0.250 40 N C 1.122 176.636 175.510 0.008 0.000 1.033 40 N CA 2.333 55.386 53.050 0.005 0.000 0.727 40 N CB -1.066 37.426 38.487 0.009 0.000 0.950 40 N HN 2.022 nan 8.380 nan 0.000 0.541 41 G N -2.522 106.282 108.800 0.006 0.000 2.205 41 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.261 41 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.261 41 G C 0.111 175.023 174.900 0.019 0.000 0.980 41 G CA 0.697 45.803 45.100 0.010 0.000 0.632 41 G HN 1.257 nan 8.290 nan 0.000 0.533 42 V N -0.866 119.059 119.914 0.019 0.000 2.459 42 V HA 0.824 4.943 4.120 -0.001 0.000 0.295 42 V C 0.711 176.806 176.094 0.001 0.000 1.029 42 V CA -1.538 60.780 62.300 0.030 0.000 0.874 42 V CB 1.715 33.569 31.823 0.051 0.000 0.985 42 V HN 0.347 nan 8.190 nan 0.000 0.438 43 L N 4.678 125.897 121.223 -0.006 0.000 2.416 43 L HA 0.456 4.796 4.340 -0.001 0.000 0.272 43 L C -0.271 176.522 176.870 -0.127 0.000 1.161 43 L CA -0.090 54.673 54.840 -0.129 0.000 0.845 43 L CB 1.210 43.176 42.059 -0.156 0.000 1.119 43 L HN 0.575 nan 8.230 nan 0.000 0.464 44 V N 3.635 123.399 119.914 -0.249 0.000 2.443 44 V HA 0.366 4.485 4.120 -0.001 0.000 0.293 44 V C -0.313 175.589 176.094 -0.319 0.000 1.021 44 V CA -0.506 61.718 62.300 -0.127 0.000 0.848 44 V CB 1.247 33.057 31.823 -0.021 0.000 0.998 44 V HN 0.356 nan 8.190 nan 0.000 0.424 45 F N 2.806 122.697 119.950 -0.098 0.000 2.379 45 F HA 0.725 5.252 4.527 -0.002 0.000 0.332 45 F C 0.910 176.528 175.800 -0.304 0.000 1.096 45 F CA -0.182 57.618 58.000 -0.334 0.000 1.105 45 F CB 2.060 40.666 39.000 -0.656 0.000 1.189 45 F HN 0.578 nan 8.300 nan 0.000 0.515 46 T N -0.722 113.725 114.554 -0.178 0.000 2.883 46 T HA 0.953 5.303 4.350 -0.001 0.000 0.296 46 T C -0.364 174.239 174.700 -0.162 0.000 1.117 46 T CA -0.560 61.502 62.100 -0.063 0.000 1.006 46 T CB 1.915 70.789 68.868 0.009 0.000 1.191 46 T HN 1.057 nan 8.240 nan 0.000 0.508 47 G N 0.131 108.804 108.800 -0.211 0.000 2.335 47 G HA2 0.381 4.340 3.960 -0.001 0.000 0.291 47 G HA3 0.381 4.340 3.960 -0.001 0.000 0.291 47 G C -1.939 172.646 174.900 -0.524 0.000 1.261 47 G CA -0.726 44.253 45.100 -0.202 0.000 0.871 47 G HN 0.824 nan 8.290 nan 0.000 0.491 48 D N 0.023 120.127 120.400 -0.494 0.000 2.338 48 D HA 0.311 4.951 4.640 -0.001 0.000 0.255 48 D C 0.191 175.899 176.300 -0.987 0.000 1.237 48 D CA -0.167 53.419 54.000 -0.689 0.000 0.883 48 D CB 0.551 40.923 40.800 -0.713 0.000 1.087 48 D HN 0.294 nan 8.370 nan 0.000 0.485 49 Y N 3.173 123.144 120.300 -0.549 0.000 2.490 49 Y HA 0.123 4.673 4.550 0.000 0.000 0.281 49 Y C 0.595 176.317 175.900 -0.297 0.000 1.174 49 Y CA -0.452 57.336 58.100 -0.520 0.000 1.295 49 Y CB -0.417 37.794 38.460 -0.416 0.000 1.062 49 Y HN 0.273 nan 8.280 nan 0.000 0.522 50 F N -1.055 118.899 119.950 0.007 0.000 3.039 50 F HA -0.270 4.256 4.527 -0.002 0.000 0.287 50 F C -0.038 175.787 175.800 0.042 0.000 0.956 50 F CA -0.681 57.322 58.000 0.005 0.000 0.971 50 F CB -2.395 36.587 39.000 -0.030 0.000 0.943 50 F HN -0.101 nan 8.300 nan 0.000 0.766 51 L N 0.506 121.828 121.223 0.166 0.000 2.467 51 L HA 0.245 4.585 4.340 -0.001 0.000 0.270 51 L C 1.111 178.050 176.870 0.115 0.000 1.205 51 L CA -0.520 54.403 54.840 0.139 0.000 0.828 51 L CB 0.292 42.423 42.059 0.118 0.000 1.101 51 L HN 0.244 nan 8.230 nan 0.000 0.479 52 D N 0.548 121.003 120.400 0.093 0.000 2.380 52 D HA -0.024 4.615 4.640 -0.001 0.000 0.254 52 D C 0.688 177.023 176.300 0.059 0.000 1.288 52 D CA -0.343 53.699 54.000 0.071 0.000 1.008 52 D CB 0.454 41.288 40.800 0.056 0.000 1.099 52 D HN 0.402 nan 8.370 nan 0.000 0.537 53 E N -1.091 119.136 120.200 0.046 0.000 2.268 53 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 53 E C 1.395 178.016 176.600 0.035 0.000 0.995 53 E CA 0.778 57.201 56.400 0.039 0.000 0.836 53 E CB -0.033 29.685 29.700 0.031 0.000 0.763 53 E HN 0.465 nan 8.360 nan 0.000 0.491 54 Q N -0.656 119.165 119.800 0.035 0.000 2.360 54 Q HA 0.132 4.471 4.340 -0.001 0.000 0.202 54 Q C 1.016 177.037 176.000 0.035 0.000 0.915 54 Q CA 0.536 56.358 55.803 0.031 0.000 0.943 54 Q CB 0.909 29.663 28.738 0.026 0.000 1.064 54 Q HN 0.373 nan 8.270 nan 0.000 0.511 55 G N 0.830 109.657 108.800 0.045 0.000 2.143 55 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.249 55 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.249 55 G C 0.003 174.937 174.900 0.058 0.000 0.981 55 G CA 0.046 45.178 45.100 0.053 0.000 0.665 55 G HN 0.280 nan 8.290 nan 0.000 0.528 56 L N 0.390 121.647 121.223 0.057 0.000 2.334 56 L HA 0.511 4.850 4.340 -0.001 0.000 0.275 56 L C -1.970 174.949 176.870 0.083 0.000 1.036 56 L CA -2.505 52.368 54.840 0.055 0.000 0.807 56 L CB 1.421 43.502 42.059 0.037 0.000 1.231 56 L HN -0.169 nan 8.230 nan 0.000 0.438 57 P HA 0.072 nan 4.420 nan 0.000 0.268 57 P C -0.470 176.897 177.300 0.112 0.000 1.205 57 P CA -0.119 63.074 63.100 0.154 0.000 0.771 57 P CB 0.688 32.490 31.700 0.171 0.000 0.858 58 T N -1.433 113.199 114.554 0.130 0.000 2.919 58 T HA 0.609 4.959 4.350 -0.001 0.000 0.282 58 T C 1.289 176.040 174.700 0.085 0.000 1.020 58 T CA -0.257 61.897 62.100 0.090 0.000 0.994 58 T CB 1.000 69.919 68.868 0.084 0.000 1.180 58 T HN 0.195 nan 8.240 nan 0.000 0.566 59 A N 0.353 123.202 122.820 0.049 0.000 1.908 59 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 59 A C 2.283 179.878 177.584 0.019 0.000 1.181 59 A CA 2.083 54.141 52.037 0.036 0.000 0.627 59 A CB -1.047 17.963 19.000 0.017 0.000 0.818 59 A HN 0.945 nan 8.150 nan 0.000 0.445 60 K N -0.034 120.366 120.400 -0.001 0.000 2.147 60 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 60 K C 2.018 178.640 176.600 0.036 0.000 1.049 60 K CA 1.434 57.688 56.287 -0.055 0.000 0.936 60 K CB -0.159 32.262 32.500 -0.132 0.000 0.722 60 K HN 0.446 nan 8.250 nan 0.000 0.446 61 S N 0.106 115.891 115.700 0.142 0.000 2.419 61 S HA -0.116 4.353 4.470 -0.001 0.000 0.233 61 S C 1.694 176.419 174.600 0.209 0.000 1.016 61 S CA 1.629 59.945 58.200 0.194 0.000 0.974 61 S CB -0.297 63.080 63.200 0.295 0.000 0.786 61 S HN 0.430 nan 8.310 nan 0.000 0.492 62 T N 2.408 117.064 114.554 0.170 0.000 2.746 62 T HA -0.052 4.297 4.350 -0.001 0.000 0.267 62 T C 2.182 176.923 174.700 0.069 0.000 1.039 62 T CA 1.203 63.420 62.100 0.195 0.000 1.142 62 T CB -0.478 68.468 68.868 0.130 0.000 0.866 62 T HN 0.501 nan 8.240 nan 0.000 0.444 63 A N 0.953 123.634 122.820 -0.230 0.000 1.933 63 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 63 A C 2.549 180.041 177.584 -0.154 0.000 1.175 63 A CA 1.377 53.165 52.037 -0.415 0.000 0.628 63 A CB -0.884 17.721 19.000 -0.658 0.000 0.814 63 A HN 0.386 nan 8.150 nan 0.000 0.444 64 V N -1.442 118.361 119.914 -0.185 0.000 2.323 64 V HA -0.189 3.930 4.120 -0.001 0.000 0.244 64 V C 2.262 178.098 176.094 -0.429 0.000 1.041 64 V CA 1.815 63.837 62.300 -0.463 0.000 1.025 64 V CB -1.071 30.408 31.823 -0.574 0.000 0.656 64 V HN 0.522 nan 8.190 nan 0.000 0.451 65 F N 0.714 120.623 119.950 -0.068 0.000 2.134 65 F HA -0.084 4.444 4.527 0.001 0.000 0.299 65 F C 1.604 177.458 175.800 0.090 0.000 1.097 65 F CA 1.319 59.342 58.000 0.039 0.000 1.264 65 F CB -0.779 38.235 39.000 0.024 0.000 1.001 65 F HN 0.249 nan 8.300 nan 0.000 0.479 69 K N 0.823 121.475 120.400 0.420 0.000 2.057 69 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 69 K C 1.966 178.740 176.600 0.290 0.000 1.049 69 K CA 2.401 58.881 56.287 0.322 0.000 0.931 69 K CB -0.535 32.119 32.500 0.256 0.000 0.714 69 K HN 0.337 nan 8.250 nan 0.000 0.440 70 H N 0.044 119.235 119.070 0.201 0.000 2.319 70 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 70 H C 1.695 177.125 175.328 0.171 0.000 1.092 70 H CA 2.350 58.502 56.048 0.174 0.000 1.302 70 H CB -0.206 29.634 29.762 0.130 0.000 1.373 70 H HN 0.177 nan 8.280 nan 0.000 0.497 71 L N -0.338 120.931 121.223 0.077 0.000 2.046 71 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 71 L C 2.891 179.820 176.870 0.098 0.000 1.077 71 L CA 1.082 55.856 54.840 -0.108 0.000 0.747 71 L CB -0.745 41.014 42.059 -0.500 0.000 0.896 71 L HN 0.454 nan 8.230 nan 0.000 0.432 72 A N -0.558 122.436 122.820 0.290 0.000 1.902 72 A HA -0.300 4.020 4.320 -0.001 0.000 0.217 72 A C 2.130 179.842 177.584 0.215 0.000 1.181 72 A CA 2.048 54.298 52.037 0.355 0.000 0.623 72 A CB -0.828 18.364 19.000 0.320 0.000 0.818 72 A HN 0.525 nan 8.150 nan 0.000 0.443 73 H N 0.134 119.243 119.070 0.065 0.000 2.326 73 H HA -0.095 4.461 4.556 -0.001 0.000 0.301 73 H C 2.025 177.332 175.328 -0.035 0.000 1.081 73 H CA 2.718 58.775 56.048 0.015 0.000 1.334 73 H CB -0.215 29.552 29.762 0.007 0.000 1.385 73 H HN 0.290 nan 8.280 nan 0.000 0.504 74 V N -1.142 118.675 119.914 -0.161 0.000 2.488 74 V HA -0.071 4.048 4.120 -0.001 0.000 0.246 74 V C 2.296 178.328 176.094 -0.103 0.000 1.046 74 V CA 1.635 63.805 62.300 -0.216 0.000 1.053 74 V CB -0.788 30.881 31.823 -0.257 0.000 0.679 74 V HN 0.361 nan 8.190 nan 0.000 0.458 75 L N 0.675 121.908 121.223 0.017 0.000 2.179 75 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 75 L C 2.781 179.731 176.870 0.134 0.000 1.096 75 L CA 1.335 56.264 54.840 0.148 0.000 0.779 75 L CB -0.583 41.669 42.059 0.321 0.000 0.922 75 L HN 0.289 nan 8.230 nan 0.000 0.443 76 S N -0.182 115.573 115.700 0.092 0.000 2.419 76 S HA -0.166 4.304 4.470 -0.001 0.000 0.233 76 S C 1.745 176.344 174.600 -0.001 0.000 1.016 76 S CA 1.119 59.358 58.200 0.064 0.000 0.974 76 S CB -0.164 63.066 63.200 0.051 0.000 0.786 76 S HN 0.474 nan 8.310 nan 0.000 0.492 77 E N 0.605 120.757 120.200 -0.080 0.000 2.274 77 E HA -0.019 4.330 4.350 -0.001 0.000 0.194 77 E C 1.855 178.376 176.600 -0.132 0.000 0.996 77 E CA 0.629 56.961 56.400 -0.113 0.000 0.840 77 E CB 0.072 29.667 29.700 -0.175 0.000 0.772 77 E HN 0.416 nan 8.360 nan 0.000 0.491 78 K N -0.535 119.742 120.400 -0.204 0.000 2.244 78 K HA 0.078 4.397 4.320 -0.001 0.000 0.200 78 K C -0.064 176.253 176.600 -0.472 0.000 1.052 78 K CA 0.531 56.552 56.287 -0.444 0.000 0.980 78 K CB 0.525 32.538 32.500 -0.812 0.000 0.838 78 K HN -0.038 nan 8.250 nan 0.000 0.481 79 Y N 0.071 120.390 120.300 0.032 0.000 2.602 79 Y HA 0.282 4.831 4.550 -0.001 0.000 0.342 79 Y C 0.010 175.963 175.900 0.089 0.000 1.029 79 Y CA -1.567 56.544 58.100 0.018 0.000 1.080 79 Y CB 1.365 39.812 38.460 -0.021 0.000 1.284 79 Y HN 0.047 nan 8.280 nan 0.000 0.485 80 H N 0.505 119.682 119.070 0.178 0.000 2.690 80 H HA 0.511 5.067 4.556 -0.001 0.000 0.368 80 H C -1.715 173.640 175.328 0.045 0.000 1.150 80 H CA -1.187 54.910 56.048 0.081 0.000 1.174 80 H CB 1.978 31.765 29.762 0.042 0.000 1.684 80 H HN 0.620 nan 8.280 nan 0.000 0.538 81 L N 3.299 124.556 121.223 0.057 0.000 2.331 81 L HA 0.319 4.658 4.340 -0.001 0.000 0.278 81 L C -0.082 176.785 176.870 -0.005 0.000 1.106 81 L CA -0.052 54.767 54.840 -0.035 0.000 0.824 81 L CB 0.515 42.543 42.059 -0.052 0.000 1.142 81 L HN 0.623 nan 8.230 nan 0.000 0.443 82 V N 0.000 119.884 119.914 -0.051 0.000 0.000 82 V HA 0.000 4.119 4.120 -0.001 0.000 0.000 82 V CA 0.000 62.289 62.300 -0.019 0.000 0.000 82 V CB 0.000 31.805 31.823 -0.030 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000