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 2azc_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVLEEMNLPG RWKPKIIGGI DATA SEQUENCE GGLIKVRQYD QIPIEICGHK AIGTVLIGPT PANIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.766 120.576 119.800 0.018 0.000 2.309 2 Q HA 0.664 5.003 4.340 -0.000 0.000 0.270 2 Q C -1.316 174.701 176.000 0.029 0.000 1.023 2 Q CA -0.563 55.253 55.803 0.021 0.000 0.758 2 Q CB 1.063 29.820 28.738 0.030 0.000 1.247 2 Q HN 0.388 nan 8.270 nan 0.000 0.455 3 I N 4.011 124.593 120.570 0.021 0.000 2.339 3 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 3 I C 0.533 176.664 176.117 0.022 0.000 0.994 3 I CA -0.809 60.507 61.300 0.026 0.000 1.191 3 I CB 1.699 39.706 38.000 0.010 0.000 1.343 3 I HN 0.693 nan 8.210 nan 0.000 0.458 4 T N 3.590 118.178 114.554 0.056 0.000 2.816 4 T HA 0.442 4.792 4.350 -0.000 0.000 0.282 4 T C 0.513 175.184 174.700 -0.048 0.000 0.993 4 T CA -0.592 61.527 62.100 0.032 0.000 0.994 4 T CB 1.301 70.307 68.868 0.231 0.000 1.025 4 T HN 0.492 nan 8.240 nan 0.000 0.529 5 L N -0.144 120.929 121.223 -0.250 0.000 2.910 5 L HA 0.314 4.654 4.340 -0.000 0.000 0.252 5 L C 1.143 177.849 176.870 -0.273 0.000 1.195 5 L CA -0.567 54.126 54.840 -0.244 0.000 1.003 5 L CB -0.305 41.594 42.059 -0.266 0.000 1.328 5 L HN 0.763 nan 8.230 nan 0.000 0.540 6 W N 1.785 123.077 121.300 -0.012 0.000 2.392 6 W HA -0.116 4.544 4.660 0.000 0.000 0.279 6 W C 1.296 177.808 176.519 -0.011 0.000 1.225 6 W CA 0.529 57.867 57.345 -0.012 0.000 1.233 6 W CB 0.012 29.466 29.460 -0.009 0.000 1.122 6 W HN 0.140 nan 8.180 nan 0.000 0.561 7 K N -0.498 120.002 120.400 0.167 0.000 2.433 7 K HA 0.528 4.848 4.320 -0.000 0.000 0.252 7 K C -0.257 176.366 176.600 0.039 0.000 1.015 7 K CA -1.084 55.260 56.287 0.095 0.000 0.860 7 K CB 0.974 33.532 32.500 0.097 0.000 1.359 7 K HN -0.294 nan 8.250 nan 0.000 0.452 8 R N 1.488 122.002 120.500 0.024 0.000 2.538 8 R HA 0.050 4.390 4.340 -0.000 0.000 0.282 8 R C -1.833 174.471 176.300 0.008 0.000 1.009 8 R CA -1.088 55.016 56.100 0.006 0.000 1.063 8 R CB -0.078 30.225 30.300 0.005 0.000 0.945 8 R HN 0.499 nan 8.270 nan 0.000 0.414 9 P HA 0.023 nan 4.420 nan 0.000 0.235 9 P C -0.446 176.855 177.300 0.001 0.000 1.765 9 P CA 0.239 63.338 63.100 -0.001 0.000 1.034 9 P CB 0.047 31.739 31.700 -0.013 0.000 1.984 10 L N 2.299 123.526 121.223 0.006 0.000 2.380 10 L HA 0.311 4.651 4.340 -0.000 0.000 0.273 10 L C 0.928 177.802 176.870 0.007 0.000 1.138 10 L CA -0.320 54.523 54.840 0.005 0.000 0.832 10 L CB 1.145 43.208 42.059 0.007 0.000 1.124 10 L HN 0.117 nan 8.230 nan 0.000 0.454 11 V N -0.530 119.388 119.914 0.006 0.000 3.181 11 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 11 V C -0.211 175.888 176.094 0.009 0.000 1.214 11 V CA -0.777 61.528 62.300 0.009 0.000 1.053 11 V CB 1.903 33.730 31.823 0.007 0.000 1.069 11 V HN 0.608 nan 8.190 nan 0.000 0.441 12 T N 3.756 118.318 114.554 0.014 0.000 2.817 12 T HA 0.705 5.055 4.350 -0.000 0.000 0.293 12 T C -0.026 174.683 174.700 0.015 0.000 0.964 12 T CA 0.155 62.263 62.100 0.013 0.000 1.085 12 T CB 0.389 69.266 68.868 0.015 0.000 0.921 12 T HN 0.950 nan 8.240 nan 0.000 0.502 13 I N -0.314 120.261 120.570 0.009 0.000 3.002 13 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 13 I C -0.805 175.314 176.117 0.003 0.000 1.087 13 I CA -1.309 59.996 61.300 0.009 0.000 1.017 13 I CB 2.424 40.426 38.000 0.004 0.000 1.226 13 I HN 0.378 nan 8.210 nan 0.000 0.443 14 K N 4.549 124.951 120.400 0.003 0.000 2.541 14 K HA 0.687 5.007 4.320 -0.000 0.000 0.250 14 K C -2.050 174.543 176.600 -0.010 0.000 0.950 14 K CA -0.635 55.650 56.287 -0.004 0.000 0.805 14 K CB 2.464 34.963 32.500 -0.001 0.000 1.166 14 K HN 0.848 nan 8.250 nan 0.000 0.430 15 I N 2.240 122.797 120.570 -0.021 0.000 2.656 15 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 15 I C 0.336 176.428 176.117 -0.041 0.000 1.144 15 I CA 0.051 61.331 61.300 -0.032 0.000 1.038 15 I CB 1.963 39.937 38.000 -0.043 0.000 1.244 15 I HN 0.870 nan 8.210 nan 0.000 0.420 16 G N 4.516 113.290 108.800 -0.044 0.000 2.283 16 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.280 16 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.280 16 G C 0.999 175.880 174.900 -0.031 0.000 1.029 16 G CA 0.474 45.546 45.100 -0.046 0.000 0.840 16 G HN 2.167 nan 8.290 nan 0.000 0.505 17 G N -1.871 106.915 108.800 -0.022 0.000 2.198 17 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 17 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 17 G C 0.058 174.948 174.900 -0.016 0.000 1.025 17 G CA 1.058 46.149 45.100 -0.016 0.000 0.769 17 G HN 1.302 nan 8.290 nan 0.000 0.507 18 Q N -0.826 118.963 119.800 -0.020 0.000 2.347 18 Q HA 0.609 4.949 4.340 -0.000 0.000 0.271 18 Q C 0.020 176.011 176.000 -0.015 0.000 1.064 18 Q CA -0.835 54.957 55.803 -0.018 0.000 0.800 18 Q CB 2.306 31.029 28.738 -0.024 0.000 1.304 18 Q HN 0.305 nan 8.270 nan 0.000 0.438 19 L N 1.899 123.116 121.223 -0.011 0.000 2.375 19 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 19 L C 0.009 176.873 176.870 -0.009 0.000 1.107 19 L CA -0.085 54.751 54.840 -0.007 0.000 0.806 19 L CB 0.687 42.744 42.059 -0.004 0.000 1.146 19 L HN 0.472 nan 8.230 nan 0.000 0.447 20 K N 1.201 121.596 120.400 -0.007 0.000 2.579 20 K HA 0.373 4.693 4.320 -0.000 0.000 0.284 20 K C -1.546 175.052 176.600 -0.004 0.000 0.990 20 K CA -1.031 55.251 56.287 -0.008 0.000 0.880 20 K CB 2.013 34.504 32.500 -0.014 0.000 1.488 20 K HN 0.294 nan 8.250 nan 0.000 0.425 21 E N 0.792 120.990 120.200 -0.004 0.000 2.216 21 E HA 0.628 4.978 4.350 -0.000 0.000 0.279 21 E C -1.094 175.504 176.600 -0.004 0.000 0.997 21 E CA -0.476 55.923 56.400 -0.002 0.000 0.817 21 E CB 1.875 31.575 29.700 -0.001 0.000 1.096 21 E HN 0.650 nan 8.360 nan 0.000 0.393 22 A N 2.481 125.300 122.820 -0.002 0.000 2.572 22 A HA 0.551 4.871 4.320 -0.000 0.000 0.295 22 A C -1.431 176.151 177.584 -0.003 0.000 1.072 22 A CA -0.737 51.297 52.037 -0.004 0.000 0.691 22 A CB 1.179 20.176 19.000 -0.005 0.000 1.291 22 A HN 0.448 nan 8.150 nan 0.000 0.404 23 L N 1.955 123.175 121.223 -0.005 0.000 2.276 23 L HA 0.551 4.891 4.340 -0.000 0.000 0.286 23 L C -0.459 176.406 176.870 -0.008 0.000 1.061 23 L CA -0.190 54.646 54.840 -0.006 0.000 0.807 23 L CB 0.531 42.585 42.059 -0.008 0.000 1.177 23 L HN 0.565 nan 8.230 nan 0.000 0.429 24 I N 4.885 125.449 120.570 -0.010 0.000 2.406 24 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 24 I C -0.339 175.769 176.117 -0.015 0.000 1.101 24 I CA 0.256 61.548 61.300 -0.013 0.000 1.334 24 I CB 0.191 38.181 38.000 -0.017 0.000 1.421 24 I HN 0.594 nan 8.210 nan 0.000 0.513 25 D N 5.143 125.535 120.400 -0.013 0.000 2.477 25 D HA 0.084 4.724 4.640 -0.000 0.000 0.239 25 D C 1.328 177.620 176.300 -0.013 0.000 1.102 25 D CA -0.432 53.560 54.000 -0.014 0.000 0.901 25 D CB 1.002 41.795 40.800 -0.011 0.000 1.026 25 D HN 0.595 nan 8.370 nan 0.000 0.515 26 T N -0.418 114.127 114.554 -0.016 0.000 3.025 26 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 26 T C 1.659 176.352 174.700 -0.010 0.000 1.126 26 T CA 0.761 62.854 62.100 -0.012 0.000 1.105 26 T CB 0.013 68.874 68.868 -0.012 0.000 0.884 26 T HN 0.285 nan 8.240 nan 0.000 0.522 27 G N 0.394 109.186 108.800 -0.013 0.000 3.042 27 G HA2 0.528 4.488 3.960 -0.000 0.000 0.212 27 G HA3 0.528 4.488 3.960 -0.000 0.000 0.212 27 G C 0.394 175.290 174.900 -0.007 0.000 1.166 27 G CA 0.010 45.103 45.100 -0.012 0.000 0.767 27 G HN 0.816 nan 8.290 nan 0.000 0.546 28 A N 0.340 123.157 122.820 -0.006 0.000 2.276 28 A HA 0.548 4.868 4.320 -0.000 0.000 0.316 28 A C 0.639 178.223 177.584 0.001 0.000 1.229 28 A CA -0.499 51.536 52.037 -0.002 0.000 0.851 28 A CB 0.947 19.946 19.000 -0.002 0.000 1.165 28 A HN 0.046 nan 8.150 nan 0.000 0.513 29 D N 0.902 121.305 120.400 0.003 0.000 2.149 29 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 29 D C -0.053 176.252 176.300 0.009 0.000 0.972 29 D CA 1.383 55.387 54.000 0.006 0.000 0.835 29 D CB 0.212 41.017 40.800 0.007 0.000 0.966 29 D HN 0.615 nan 8.370 nan 0.000 0.476 30 D N -0.315 120.091 120.400 0.010 0.000 2.442 30 D HA 0.300 4.940 4.640 -0.000 0.000 0.254 30 D C -0.233 176.075 176.300 0.013 0.000 1.069 30 D CA -0.241 53.767 54.000 0.015 0.000 1.017 30 D CB 1.115 41.926 40.800 0.018 0.000 1.172 30 D HN -0.278 nan 8.370 nan 0.000 0.561 31 T N 0.359 114.924 114.554 0.018 0.000 2.770 31 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 31 T C -0.731 173.979 174.700 0.017 0.000 0.988 31 T CA -0.548 61.560 62.100 0.014 0.000 0.957 31 T CB 1.151 70.029 68.868 0.016 0.000 0.930 31 T HN 0.105 nan 8.240 nan 0.000 0.443 32 V N 6.185 126.104 119.914 0.008 0.000 2.588 32 V HA 0.709 4.829 4.120 -0.000 0.000 0.304 32 V C -1.387 174.705 176.094 -0.004 0.000 1.042 32 V CA -0.786 61.518 62.300 0.006 0.000 0.877 32 V CB 1.327 33.153 31.823 0.004 0.000 0.996 32 V HN 0.769 nan 8.190 nan 0.000 0.425 33 L N 4.693 125.909 121.223 -0.011 0.000 2.341 33 L HA 0.646 4.986 4.340 -0.000 0.000 0.267 33 L C 0.117 176.969 176.870 -0.029 0.000 1.009 33 L CA -0.920 53.906 54.840 -0.023 0.000 0.819 33 L CB 2.084 44.123 42.059 -0.034 0.000 1.323 33 L HN 0.580 nan 8.230 nan 0.000 0.425 34 E N 0.566 120.748 120.200 -0.030 0.000 2.436 34 E HA -0.017 4.333 4.350 -0.000 0.000 0.262 34 E C -0.471 176.102 176.600 -0.044 0.000 1.063 34 E CA -0.295 56.086 56.400 -0.032 0.000 0.944 34 E CB 0.481 30.165 29.700 -0.027 0.000 0.950 34 E HN 0.335 nan 8.360 nan 0.000 0.444 35 E N 2.363 122.536 120.200 -0.046 0.000 2.765 35 E HA -0.096 4.254 4.350 -0.000 0.000 0.256 35 E C -0.366 176.198 176.600 -0.060 0.000 0.935 35 E CA 0.897 57.263 56.400 -0.057 0.000 0.954 35 E CB 0.088 29.757 29.700 -0.050 0.000 0.908 35 E HN 0.502 nan 8.360 nan 0.000 0.500 36 M N 1.994 121.547 119.600 -0.079 0.000 3.623 36 M HA 0.519 4.999 4.480 -0.000 0.000 0.447 36 M C -1.112 175.128 176.300 -0.100 0.000 1.938 36 M CA -1.003 54.248 55.300 -0.081 0.000 0.781 36 M CB 1.235 33.782 32.600 -0.087 0.000 3.102 36 M HN 0.115 nan 8.290 nan 0.000 0.459 37 N N 0.594 119.227 118.700 -0.112 0.000 2.258 37 N HA 0.817 5.557 4.740 -0.000 0.000 0.299 37 N C -1.939 173.454 175.510 -0.195 0.000 1.047 37 N CA -0.314 52.666 53.050 -0.116 0.000 0.814 37 N CB 2.729 41.180 38.487 -0.061 0.000 1.413 37 N HN 0.567 nan 8.380 nan 0.000 0.478 38 L N 1.823 122.892 121.223 -0.257 0.000 2.469 38 L HA 0.587 4.927 4.340 -0.000 0.000 0.256 38 L C -2.280 174.521 176.870 -0.115 0.000 1.006 38 L CA -1.445 53.156 54.840 -0.398 0.000 0.832 38 L CB 3.042 44.445 42.059 -1.093 0.000 1.421 38 L HN 0.363 nan 8.230 nan 0.000 0.410 39 P HA 0.563 nan 4.420 nan 0.000 0.283 39 P C -0.228 177.240 177.300 0.281 0.000 1.278 39 P CA 0.030 63.214 63.100 0.141 0.000 0.834 39 P CB 1.891 33.631 31.700 0.066 0.000 1.150 40 G N 0.200 109.137 108.800 0.228 0.000 2.828 40 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.463 40 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.463 40 G C -0.439 174.592 174.900 0.219 0.000 1.394 40 G CA -0.389 44.830 45.100 0.198 0.000 0.862 40 G HN 0.891 nan 8.290 nan 0.000 0.540 41 R N 0.021 120.575 120.500 0.089 0.000 2.694 41 R HA 0.437 4.777 4.340 -0.000 0.000 0.268 41 R C 0.428 176.680 176.300 -0.081 0.000 1.061 41 R CA 0.312 56.388 56.100 -0.040 0.000 1.133 41 R CB 0.258 30.506 30.300 -0.086 0.000 1.020 41 R HN 0.977 nan 8.270 nan 0.000 0.475 42 W N 2.598 123.693 121.300 -0.343 0.000 3.107 42 W HA 0.484 5.144 4.660 0.000 0.000 0.331 42 W C -1.849 174.481 176.519 -0.314 0.000 1.204 42 W CA -1.172 55.801 57.345 -0.621 0.000 1.184 42 W CB 0.805 29.526 29.460 -1.231 0.000 1.421 42 W HN 0.603 nan 8.180 nan 0.000 0.544 43 K N 1.665 122.147 120.400 0.136 0.000 2.502 43 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 43 K C -2.863 173.920 176.600 0.304 0.000 0.938 43 K CA -1.787 54.542 56.287 0.070 0.000 0.819 43 K CB 2.657 35.128 32.500 -0.049 0.000 1.333 43 K HN 0.028 nan 8.250 nan 0.000 0.434 44 P HA -0.014 nan 4.420 nan 0.000 0.271 44 P C -1.205 176.163 177.300 0.114 0.000 1.238 44 P CA -0.079 63.164 63.100 0.238 0.000 0.794 44 P CB 0.535 32.356 31.700 0.202 0.000 0.959 45 K N 0.612 121.058 120.400 0.078 0.000 2.592 45 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 45 K C -1.615 175.006 176.600 0.034 0.000 0.937 45 K CA -0.620 55.696 56.287 0.048 0.000 0.874 45 K CB 0.857 33.384 32.500 0.045 0.000 1.339 45 K HN 0.172 nan 8.250 nan 0.000 0.425 46 I N 5.471 126.057 120.570 0.026 0.000 2.392 46 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 46 I C 0.040 176.166 176.117 0.015 0.000 0.985 46 I CA -0.529 60.782 61.300 0.019 0.000 1.221 46 I CB 1.353 39.363 38.000 0.017 0.000 1.366 46 I HN 0.480 nan 8.210 nan 0.000 0.467 47 I N 1.275 121.852 120.570 0.012 0.000 2.828 47 I HA 0.954 5.124 4.170 -0.000 0.000 0.302 47 I C -0.130 175.991 176.117 0.006 0.000 1.101 47 I CA -0.782 60.523 61.300 0.010 0.000 1.031 47 I CB 2.200 40.207 38.000 0.011 0.000 1.231 47 I HN 0.575 nan 8.210 nan 0.000 0.427 48 G N 1.650 110.453 108.800 0.005 0.000 2.400 48 G HA2 0.750 4.710 3.960 -0.000 0.000 0.333 48 G HA3 0.750 4.710 3.960 -0.000 0.000 0.333 48 G C -0.629 174.272 174.900 0.001 0.000 1.143 48 G CA -0.632 44.469 45.100 0.003 0.000 0.914 48 G HN 1.092 nan 8.290 nan 0.000 0.480 49 G N -0.338 108.462 108.800 -0.000 0.000 3.022 49 G HA2 0.434 4.394 3.960 -0.000 0.000 0.284 49 G HA3 0.434 4.394 3.960 -0.000 0.000 0.284 49 G C 0.460 175.358 174.900 -0.003 0.000 1.375 49 G CA -0.696 44.403 45.100 -0.002 0.000 0.902 49 G HN 0.627 nan 8.290 nan 0.000 0.538 50 I N 0.204 120.772 120.570 -0.005 0.000 3.083 50 I HA 0.091 4.261 4.170 -0.000 0.000 0.273 50 I C 1.822 177.937 176.117 -0.004 0.000 1.297 50 I CA 1.187 62.484 61.300 -0.005 0.000 1.452 50 I CB 0.161 38.157 38.000 -0.007 0.000 1.078 50 I HN 0.499 nan 8.210 nan 0.000 0.484 51 G N -0.439 108.359 108.800 -0.004 0.000 3.377 51 G HA2 0.531 4.491 3.960 -0.000 0.000 0.257 51 G HA3 0.531 4.491 3.960 -0.000 0.000 0.257 51 G C 0.432 175.331 174.900 -0.002 0.000 1.038 51 G CA 0.380 45.478 45.100 -0.003 0.000 0.809 51 G HN 0.562 nan 8.290 nan 0.000 0.526 52 G N -0.353 108.446 108.800 -0.002 0.000 2.236 52 G HA2 0.084 4.044 3.960 -0.000 0.000 0.231 52 G HA3 0.084 4.044 3.960 -0.000 0.000 0.231 52 G C -1.309 173.591 174.900 0.000 0.000 1.334 52 G CA -0.747 44.353 45.100 -0.000 0.000 1.137 52 G HN 0.523 nan 8.290 nan 0.000 0.482 53 L N 0.780 122.004 121.223 0.001 0.000 2.341 53 L HA 0.880 5.220 4.340 -0.000 0.000 0.267 53 L C 0.222 177.093 176.870 0.002 0.000 1.009 53 L CA -1.160 53.682 54.840 0.002 0.000 0.819 53 L CB 1.982 44.043 42.059 0.004 0.000 1.323 53 L HN 0.864 nan 8.230 nan 0.000 0.425 54 I N -1.404 119.167 120.570 0.002 0.000 2.828 54 I HA 0.574 4.744 4.170 -0.000 0.000 0.302 54 I C -1.013 175.106 176.117 0.003 0.000 1.101 54 I CA -0.887 60.413 61.300 0.000 0.000 1.031 54 I CB 2.262 40.259 38.000 -0.004 0.000 1.231 54 I HN 0.496 nan 8.210 nan 0.000 0.427 55 K N 4.228 124.630 120.400 0.002 0.000 2.183 55 K HA 0.695 5.015 4.320 -0.000 0.000 0.274 55 K C -0.678 175.918 176.600 -0.007 0.000 1.009 55 K CA -0.623 55.669 56.287 0.007 0.000 0.888 55 K CB 1.667 34.175 32.500 0.015 0.000 1.078 55 K HN 0.676 nan 8.250 nan 0.000 0.459 56 V N 0.716 120.628 119.914 -0.003 0.000 3.145 56 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 56 V C -0.926 175.143 176.094 -0.042 0.000 1.238 56 V CA -1.208 61.075 62.300 -0.028 0.000 1.066 56 V CB 1.747 33.566 31.823 -0.007 0.000 1.144 56 V HN 0.726 nan 8.190 nan 0.000 0.465 57 R N 1.277 121.721 120.500 -0.093 0.000 2.310 57 R HA 0.445 4.785 4.340 -0.000 0.000 0.324 57 R C -0.781 175.521 176.300 0.003 0.000 0.955 57 R CA -0.384 55.621 56.100 -0.159 0.000 0.830 57 R CB 1.757 31.721 30.300 -0.561 0.000 1.154 57 R HN 0.868 nan 8.270 nan 0.000 0.458 58 Q N 3.294 123.114 119.800 0.034 0.000 2.279 58 Q HA 0.186 4.526 4.340 -0.000 0.000 0.256 58 Q C -1.384 174.596 176.000 -0.033 0.000 0.937 58 Q CA -0.232 55.605 55.803 0.057 0.000 0.933 58 Q CB 0.695 29.466 28.738 0.056 0.000 1.189 58 Q HN 0.491 nan 8.270 nan 0.000 0.417 59 Y N 2.556 122.914 120.300 0.097 0.000 2.341 59 Y HA 0.306 4.856 4.550 -0.000 0.000 0.338 59 Y C -0.283 175.657 175.900 0.068 0.000 0.965 59 Y CA -0.824 57.337 58.100 0.103 0.000 1.108 59 Y CB 1.622 40.129 38.460 0.078 0.000 1.180 59 Y HN 0.587 nan 8.280 nan 0.000 0.458 60 D N 2.582 123.092 120.400 0.182 0.000 2.268 60 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 60 D C -0.444 175.924 176.300 0.113 0.000 1.008 60 D CA -0.360 53.711 54.000 0.118 0.000 0.939 60 D CB 1.302 42.145 40.800 0.071 0.000 1.170 60 D HN 0.570 nan 8.370 nan 0.000 0.468 61 Q N 0.236 120.083 119.800 0.079 0.000 2.447 61 Q HA -0.172 4.168 4.340 -0.000 0.000 0.348 61 Q C -0.711 175.331 176.000 0.070 0.000 1.421 61 Q CA 0.431 56.273 55.803 0.064 0.000 0.978 61 Q CB -0.732 28.038 28.738 0.054 0.000 1.191 61 Q HN 0.341 nan 8.270 nan 0.000 0.371 62 I N 2.051 122.662 120.570 0.067 0.000 2.354 62 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 62 I C -1.686 174.448 176.117 0.028 0.000 0.989 62 I CA -2.353 58.976 61.300 0.048 0.000 1.188 62 I CB 1.064 39.087 38.000 0.039 0.000 1.342 62 I HN 0.043 nan 8.210 nan 0.000 0.457 63 P HA 0.467 nan 4.420 nan 0.000 0.279 63 P C -0.722 176.582 177.300 0.006 0.000 1.239 63 P CA -0.258 62.850 63.100 0.014 0.000 0.789 63 P CB 2.476 34.183 31.700 0.011 0.000 0.933 64 I N 0.655 121.232 120.570 0.010 0.000 3.004 64 I HA 0.363 4.533 4.170 -0.000 0.000 0.305 64 I C -1.305 174.822 176.117 0.017 0.000 1.312 64 I CA -0.915 60.389 61.300 0.007 0.000 0.992 64 I CB 2.775 40.779 38.000 0.006 0.000 1.282 64 I HN 0.293 nan 8.210 nan 0.000 0.449 65 E N 5.444 125.655 120.200 0.018 0.000 2.293 65 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 65 E C -1.489 175.135 176.600 0.040 0.000 0.879 65 E CA -0.693 55.727 56.400 0.034 0.000 0.756 65 E CB 3.121 32.835 29.700 0.024 0.000 1.208 65 E HN 0.377 nan 8.360 nan 0.000 0.428 66 I N 1.857 122.467 120.570 0.067 0.000 2.411 66 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 66 I C -0.242 175.938 176.117 0.105 0.000 1.012 66 I CA -0.622 60.714 61.300 0.059 0.000 1.119 66 I CB 1.313 39.335 38.000 0.037 0.000 1.261 66 I HN 0.742 nan 8.210 nan 0.000 0.448 67 C N 5.028 124.378 119.300 0.083 0.000 4.365 67 C HA -0.172 4.288 4.460 -0.000 0.000 0.299 67 C C 1.667 176.745 174.990 0.148 0.000 1.409 67 C CA 0.652 59.738 59.018 0.113 0.000 2.007 67 C CB -2.513 25.305 27.740 0.129 0.000 1.264 67 C HN 1.310 nan 8.230 nan 0.000 0.777 68 G N -1.402 107.446 108.800 0.080 0.000 2.234 68 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 68 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 68 G C -0.029 174.854 174.900 -0.028 0.000 0.987 68 G CA 0.583 45.691 45.100 0.013 0.000 0.625 68 G HN 0.858 nan 8.290 nan 0.000 0.532 69 H N 1.190 120.261 119.070 0.002 0.000 2.819 69 H HA 0.276 4.832 4.556 -0.000 0.000 0.303 69 H C 0.425 175.754 175.328 0.003 0.000 1.058 69 H CA -0.047 56.003 56.048 0.003 0.000 1.471 69 H CB 1.014 30.778 29.762 0.004 0.000 1.480 69 H HN -0.024 nan 8.280 nan 0.000 0.517 70 K N 2.119 122.560 120.400 0.067 0.000 2.350 70 K HA 0.461 4.781 4.320 -0.000 0.000 0.279 70 K C -0.452 176.182 176.600 0.056 0.000 1.027 70 K CA -0.224 56.091 56.287 0.046 0.000 0.969 70 K CB 1.004 33.514 32.500 0.016 0.000 0.954 70 K HN 0.805 nan 8.250 nan 0.000 0.474 71 A N 3.199 126.044 122.820 0.042 0.000 2.606 71 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 71 A C -1.648 175.953 177.584 0.028 0.000 1.082 71 A CA -0.726 51.333 52.037 0.036 0.000 0.685 71 A CB 1.245 20.267 19.000 0.037 0.000 1.284 71 A HN 0.568 nan 8.150 nan 0.000 0.408 72 I N -0.020 120.566 120.570 0.027 0.000 2.607 72 I HA 0.823 4.993 4.170 -0.000 0.000 0.290 72 I C -0.005 176.130 176.117 0.031 0.000 1.129 72 I CA 0.851 62.168 61.300 0.028 0.000 1.042 72 I CB 1.960 39.976 38.000 0.026 0.000 1.242 72 I HN 1.662 nan 8.210 nan 0.000 0.421 73 G N 3.615 112.437 108.800 0.036 0.000 2.348 73 G HA2 0.327 4.287 3.960 -0.000 0.000 0.296 73 G HA3 0.327 4.287 3.960 -0.000 0.000 0.296 73 G C -1.333 173.600 174.900 0.055 0.000 1.258 73 G CA -0.499 44.625 45.100 0.041 0.000 0.868 73 G HN 0.552 nan 8.290 nan 0.000 0.488 74 T N 0.088 114.675 114.554 0.056 0.000 2.907 74 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 74 T C -0.347 174.398 174.700 0.075 0.000 1.017 74 T CA 0.029 62.175 62.100 0.076 0.000 1.118 74 T CB 1.372 70.278 68.868 0.064 0.000 0.948 74 T HN 0.682 nan 8.240 nan 0.000 0.531 75 V N 4.275 124.255 119.914 0.109 0.000 2.733 75 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 75 V C -0.625 175.555 176.094 0.144 0.000 1.084 75 V CA -0.898 61.456 62.300 0.090 0.000 0.905 75 V CB 1.934 33.787 31.823 0.050 0.000 1.010 75 V HN 0.698 nan 8.190 nan 0.000 0.424 76 L N 5.226 126.506 121.223 0.094 0.000 2.317 76 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 76 L C -0.955 175.951 176.870 0.061 0.000 1.024 76 L CA -0.692 54.206 54.840 0.097 0.000 0.810 76 L CB 1.745 43.837 42.059 0.054 0.000 1.240 76 L HN 0.352 nan 8.230 nan 0.000 0.427 77 I N 2.102 122.711 120.570 0.066 0.000 2.406 77 I HA 0.792 4.962 4.170 -0.000 0.000 0.290 77 I C 0.427 176.522 176.117 -0.038 0.000 0.999 77 I CA -0.209 61.089 61.300 -0.003 0.000 1.124 77 I CB 1.117 39.102 38.000 -0.024 0.000 1.289 77 I HN 0.765 nan 8.210 nan 0.000 0.441 78 G N 7.294 116.070 108.800 -0.041 0.000 2.488 78 G HA2 0.447 4.407 3.960 -0.000 0.000 0.301 78 G HA3 0.447 4.407 3.960 -0.000 0.000 0.301 78 G C -2.955 171.924 174.900 -0.036 0.000 1.339 78 G CA -0.517 44.556 45.100 -0.046 0.000 0.803 78 G HN 0.298 nan 8.290 nan 0.000 0.482 79 P HA 0.118 nan 4.420 nan 0.000 0.246 79 P C 0.308 177.597 177.300 -0.017 0.000 1.675 79 P CA 0.473 63.558 63.100 -0.024 0.000 0.908 79 P CB -0.420 31.267 31.700 -0.021 0.000 1.890 80 T N 0.927 115.470 114.554 -0.017 0.000 2.889 80 T HA 0.291 4.641 4.350 -0.000 0.000 0.291 80 T C -1.423 173.269 174.700 -0.013 0.000 0.995 80 T CA -1.914 60.178 62.100 -0.013 0.000 1.092 80 T CB 0.774 69.635 68.868 -0.012 0.000 0.954 80 T HN -0.057 nan 8.240 nan 0.000 0.506 81 P HA 0.173 nan 4.420 nan 0.000 0.218 81 P C -0.306 176.988 177.300 -0.010 0.000 1.148 81 P CA 0.598 63.693 63.100 -0.010 0.000 0.822 81 P CB 0.221 31.916 31.700 -0.008 0.000 0.784 82 A N -1.586 121.228 122.820 -0.010 0.000 2.606 82 A HA 0.466 4.786 4.320 -0.000 0.000 0.293 82 A C -1.090 176.488 177.584 -0.011 0.000 1.082 82 A CA -0.766 51.265 52.037 -0.010 0.000 0.685 82 A CB 0.744 19.739 19.000 -0.008 0.000 1.284 82 A HN -0.204 nan 8.150 nan 0.000 0.408 83 N N 0.897 119.591 118.700 -0.011 0.000 2.475 83 N HA 0.320 5.060 4.740 -0.000 0.000 0.267 83 N C -0.893 174.612 175.510 -0.008 0.000 1.169 83 N CA 0.579 53.622 53.050 -0.011 0.000 0.947 83 N CB 0.649 39.128 38.487 -0.013 0.000 1.061 83 N HN 0.528 nan 8.380 nan 0.000 0.466 84 I N 3.478 124.043 120.570 -0.007 0.000 2.389 84 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 84 I C -0.243 175.872 176.117 -0.003 0.000 0.999 84 I CA -0.793 60.504 61.300 -0.005 0.000 1.129 84 I CB 1.438 39.435 38.000 -0.005 0.000 1.288 84 I HN 0.162 nan 8.210 nan 0.000 0.444 85 I N 5.774 126.341 120.570 -0.004 0.000 2.301 85 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 85 I C 0.900 177.016 176.117 -0.002 0.000 1.046 85 I CA -0.088 61.210 61.300 -0.002 0.000 1.282 85 I CB 0.439 38.437 38.000 -0.004 0.000 1.409 85 I HN 0.550 nan 8.210 nan 0.000 0.484 86 G N 5.464 114.265 108.800 0.002 0.000 2.502 86 G HA2 0.366 4.326 3.960 -0.000 0.000 0.305 86 G HA3 0.366 4.326 3.960 -0.000 0.000 0.305 86 G C 0.862 175.764 174.900 0.002 0.000 1.190 86 G CA -0.592 44.509 45.100 0.002 0.000 0.933 86 G HN 0.602 nan 8.290 nan 0.000 0.503 87 R N 0.186 120.687 120.500 0.002 0.000 2.159 87 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 87 R C 2.358 178.662 176.300 0.005 0.000 1.131 87 R CA 1.449 57.550 56.100 0.002 0.000 0.982 87 R CB -0.132 30.170 30.300 0.003 0.000 0.868 87 R HN 0.727 nan 8.270 nan 0.000 0.453 88 N N 1.240 119.945 118.700 0.009 0.000 2.272 88 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 88 N C 1.462 176.980 175.510 0.014 0.000 1.014 88 N CA 1.463 54.521 53.050 0.013 0.000 0.870 88 N CB -0.183 38.315 38.487 0.018 0.000 0.975 88 N HN 0.323 nan 8.380 nan 0.000 0.433 89 L N -0.326 120.904 121.223 0.012 0.000 2.425 89 L HA 0.223 4.563 4.340 -0.000 0.000 0.215 89 L C 2.452 179.325 176.870 0.006 0.000 1.065 89 L CA -0.013 54.835 54.840 0.013 0.000 0.842 89 L CB -0.184 41.883 42.059 0.014 0.000 1.033 89 L HN -0.037 nan 8.230 nan 0.000 0.474 90 L N 0.370 121.593 121.223 -0.001 0.000 2.079 90 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 90 L C 2.846 179.709 176.870 -0.012 0.000 1.081 90 L CA 1.984 56.817 54.840 -0.012 0.000 0.752 90 L CB -1.139 40.912 42.059 -0.013 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.034 111.518 114.554 -0.003 0.000 2.788 91 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 91 T C 1.744 176.446 174.700 0.004 0.000 1.044 91 T CA 1.116 63.215 62.100 -0.000 0.000 1.139 91 T CB -0.416 68.454 68.868 0.004 0.000 0.867 91 T HN 0.381 nan 8.240 nan 0.000 0.454 92 Q N 1.003 120.809 119.800 0.010 0.000 2.364 92 Q HA 0.057 4.397 4.340 -0.000 0.000 0.209 92 Q C 2.076 178.093 176.000 0.028 0.000 0.977 92 Q CA 1.180 56.995 55.803 0.020 0.000 0.885 92 Q CB -0.486 28.267 28.738 0.025 0.000 0.941 92 Q HN 0.871 nan 8.270 nan 0.000 0.464 93 I N -5.081 115.494 120.570 0.008 0.000 3.927 93 I HA 0.437 4.607 4.170 -0.000 0.000 0.332 93 I C 0.685 176.770 176.117 -0.053 0.000 1.485 93 I CA 0.137 61.434 61.300 -0.004 0.000 1.131 93 I CB 0.273 38.234 38.000 -0.065 0.000 1.092 93 I HN 0.073 nan 8.210 nan 0.000 0.410 94 G N 1.793 110.579 108.800 -0.023 0.000 2.198 94 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 94 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 94 G C 0.259 175.131 174.900 -0.045 0.000 1.025 94 G CA 0.216 45.301 45.100 -0.025 0.000 0.769 94 G HN 0.644 nan 8.290 nan 0.000 0.507 95 C N 1.921 121.189 119.300 -0.053 0.000 2.585 95 C HA 0.778 5.238 4.460 -0.000 0.000 0.406 95 C C 1.157 176.131 174.990 -0.026 0.000 1.312 95 C CA 0.744 59.731 59.018 -0.051 0.000 1.924 95 C CB -0.489 27.219 27.740 -0.053 0.000 2.578 95 C HN 1.127 nan 8.230 nan 0.000 0.580 96 T N 4.656 119.198 114.554 -0.019 0.000 2.896 96 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 96 T C -0.853 173.852 174.700 0.009 0.000 1.108 96 T CA -0.816 61.281 62.100 -0.005 0.000 1.004 96 T CB 0.978 69.843 68.868 -0.006 0.000 1.159 96 T HN 0.610 nan 8.240 nan 0.000 0.499 97 L N 2.184 123.424 121.223 0.028 0.000 2.325 97 L HA 0.590 4.930 4.340 -0.000 0.000 0.279 97 L C 0.053 176.975 176.870 0.087 0.000 1.054 97 L CA -0.827 54.051 54.840 0.065 0.000 0.804 97 L CB 0.952 43.066 42.059 0.092 0.000 1.200 97 L HN 0.684 nan 8.230 nan 0.000 0.436 98 N N 3.669 122.445 118.700 0.127 0.000 2.264 98 N HA 0.690 5.430 4.740 -0.000 0.000 0.288 98 N C -1.149 174.504 175.510 0.239 0.000 1.094 98 N CA -0.342 52.768 53.050 0.100 0.000 0.817 98 N CB 3.035 41.544 38.487 0.038 0.000 1.604 98 N HN 0.507 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574