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 2aw7_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.002 0.000 0.893 5 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 6 I N 2.311 122.880 120.570 -0.002 0.000 2.905 6 I HA 0.307 4.477 4.170 0.000 0.000 0.297 6 I C 0.024 176.140 176.117 -0.003 0.000 1.358 6 I CA -0.604 60.695 61.300 -0.002 0.000 0.975 6 I CB 0.952 38.950 38.000 -0.002 0.000 1.857 6 I HN -0.061 nan 8.210 nan 0.000 0.612 7 R N 5.417 125.916 120.500 -0.003 0.000 2.483 7 R HA 0.180 4.520 4.340 0.000 0.000 0.329 7 R C -0.277 176.020 176.300 -0.004 0.000 0.961 7 R CA 0.245 56.344 56.100 -0.003 0.000 1.041 7 R CB 0.172 30.471 30.300 -0.003 0.000 0.930 7 R HN 0.633 nan 8.270 nan 0.000 0.413 8 I N 2.935 123.503 120.570 -0.004 0.000 2.428 8 I HA 0.424 4.594 4.170 0.000 0.000 0.279 8 I C -0.291 175.822 176.117 -0.007 0.000 1.040 8 I CA -1.169 60.127 61.300 -0.006 0.000 1.171 8 I CB 1.218 39.215 38.000 -0.005 0.000 1.312 8 I HN 0.279 nan 8.210 nan 0.000 0.470 9 R N 5.609 126.103 120.500 -0.010 0.000 2.641 9 R HA 0.554 4.894 4.340 0.000 0.000 0.269 9 R C -0.671 175.619 176.300 -0.016 0.000 1.074 9 R CA -0.479 55.614 56.100 -0.012 0.000 1.133 9 R CB 1.172 31.462 30.300 -0.015 0.000 1.029 9 R HN 0.737 nan 8.270 nan 0.000 0.488 10 L N 2.855 124.069 121.223 -0.016 0.000 2.573 10 L HA 0.314 4.654 4.340 0.000 0.000 0.260 10 L C -0.518 176.338 176.870 -0.025 0.000 0.997 10 L CA -0.256 54.573 54.840 -0.018 0.000 0.890 10 L CB 1.431 43.487 42.059 -0.006 0.000 1.179 10 L HN 0.359 nan 8.230 nan 0.000 0.439 11 K N 2.994 123.361 120.400 -0.057 0.000 2.316 11 K HA 0.754 5.074 4.320 0.000 0.000 0.267 11 K C -0.493 176.019 176.600 -0.147 0.000 1.025 11 K CA -0.234 55.996 56.287 -0.096 0.000 0.896 11 K CB 2.370 34.790 32.500 -0.133 0.000 1.124 11 K HN 0.499 nan 8.250 nan 0.000 0.451 12 A N 2.862 125.629 122.820 -0.088 0.000 2.386 12 A HA 0.489 4.809 4.320 0.000 0.000 0.311 12 A C -0.128 177.473 177.584 0.029 0.000 1.068 12 A CA -0.743 51.256 52.037 -0.063 0.000 0.743 12 A CB 0.430 19.454 19.000 0.040 0.000 1.258 12 A HN 0.813 nan 8.150 nan 0.000 0.429 13 F N 0.015 120.005 119.950 0.068 0.000 2.456 13 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 13 F C 0.708 176.591 175.800 0.138 0.000 1.104 13 F CA 0.748 58.776 58.000 0.048 0.000 1.435 13 F CB 0.565 39.581 39.000 0.028 0.000 1.078 13 F HN 0.640 nan 8.300 nan 0.000 0.546 14 D N -0.830 119.788 120.400 0.364 0.000 2.549 14 D HA 0.051 4.691 4.640 0.000 0.000 0.251 14 D C 1.071 177.529 176.300 0.263 0.000 1.153 14 D CA -0.471 53.737 54.000 0.348 0.000 0.861 14 D CB 0.575 41.477 40.800 0.170 0.000 1.207 14 D HN 0.098 nan 8.370 nan 0.000 0.543 15 H N 3.918 123.074 119.070 0.144 0.000 2.387 15 H HA -0.121 4.435 4.556 0.000 0.000 0.299 15 H C 1.567 176.859 175.328 -0.061 0.000 1.099 15 H CA 1.255 57.217 56.048 -0.143 0.000 1.315 15 H CB -0.132 29.284 29.762 -0.577 0.000 1.380 15 H HN 0.447 nan 8.280 nan 0.000 0.513 16 R N 0.513 120.503 120.500 -0.851 0.000 2.200 16 R HA -0.034 4.306 4.340 0.000 0.000 0.234 16 R C 2.310 178.481 176.300 -0.215 0.000 1.127 16 R CA 0.855 56.620 56.100 -0.559 0.000 0.989 16 R CB -0.057 29.957 30.300 -0.477 0.000 0.869 16 R HN 0.396 nan 8.270 nan 0.000 0.459 17 L N -0.077 121.074 121.223 -0.120 0.000 2.470 17 L HA 0.109 4.449 4.340 0.000 0.000 0.219 17 L C 1.739 178.595 176.870 -0.024 0.000 1.071 17 L CA 0.901 55.715 54.840 -0.044 0.000 0.850 17 L CB -0.215 41.844 42.059 0.001 0.000 1.040 17 L HN 0.281 nan 8.230 nan 0.000 0.475 18 I N 0.271 120.836 120.570 -0.008 0.000 2.439 18 I HA -0.233 3.937 4.170 0.000 0.000 0.251 18 I C 1.669 177.781 176.117 -0.008 0.000 1.139 18 I CA 1.067 62.371 61.300 0.008 0.000 1.438 18 I CB 0.084 38.111 38.000 0.046 0.000 1.085 18 I HN 0.204 nan 8.210 nan 0.000 0.427 19 D N 0.542 120.925 120.400 -0.028 0.000 2.218 19 D HA -0.196 4.444 4.640 0.000 0.000 0.204 19 D C 2.124 178.408 176.300 -0.026 0.000 0.976 19 D CA 1.057 55.040 54.000 -0.028 0.000 0.853 19 D CB -0.071 40.702 40.800 -0.046 0.000 0.939 19 D HN 0.504 nan 8.370 nan 0.000 0.481 20 Q N 0.017 119.797 119.800 -0.032 0.000 2.033 20 Q HA 0.057 4.397 4.340 0.000 0.000 0.196 20 Q C 2.254 178.244 176.000 -0.016 0.000 0.970 20 Q CA 1.149 56.937 55.803 -0.025 0.000 0.828 20 Q CB -0.081 28.640 28.738 -0.028 0.000 0.895 20 Q HN 0.226 nan 8.270 nan 0.000 0.440 21 A N 0.548 123.360 122.820 -0.014 0.000 1.898 21 A HA -0.185 4.135 4.320 0.000 0.000 0.216 21 A C 2.232 179.811 177.584 -0.009 0.000 1.181 21 A CA 1.932 53.963 52.037 -0.010 0.000 0.620 21 A CB -1.052 17.942 19.000 -0.010 0.000 0.819 21 A HN 0.371 nan 8.150 nan 0.000 0.442 22 T N -0.543 114.006 114.554 -0.007 0.000 2.759 22 T HA -0.063 4.287 4.350 0.000 0.000 0.269 22 T C 1.925 176.622 174.700 -0.006 0.000 1.042 22 T CA 2.072 64.169 62.100 -0.005 0.000 1.140 22 T CB -0.409 68.458 68.868 -0.002 0.000 0.864 22 T HN 0.536 nan 8.240 nan 0.000 0.455 23 A N 0.468 123.283 122.820 -0.008 0.000 1.897 23 A HA 0.054 4.374 4.320 0.000 0.000 0.215 23 A C 2.113 179.693 177.584 -0.007 0.000 1.181 23 A CA 1.844 53.877 52.037 -0.008 0.000 0.620 23 A CB -0.731 18.263 19.000 -0.010 0.000 0.821 23 A HN 0.547 nan 8.150 nan 0.000 0.443 24 E N 0.194 120.389 120.200 -0.008 0.000 2.130 24 E HA -0.181 4.169 4.350 0.000 0.000 0.196 24 E C 1.628 178.224 176.600 -0.006 0.000 0.998 24 E CA 1.566 57.962 56.400 -0.007 0.000 0.806 24 E CB -0.311 29.384 29.700 -0.008 0.000 0.738 24 E HN 0.715 nan 8.360 nan 0.000 0.459 25 I N -1.069 119.497 120.570 -0.006 0.000 2.716 25 I HA -0.143 4.027 4.170 0.000 0.000 0.259 25 I C 1.905 178.020 176.117 -0.004 0.000 1.172 25 I CA 0.213 61.510 61.300 -0.005 0.000 1.478 25 I CB 0.042 38.039 38.000 -0.005 0.000 1.104 25 I HN 0.002 nan 8.210 nan 0.000 0.439 26 V N 0.860 120.772 119.914 -0.004 0.000 2.302 26 V HA -0.234 3.886 4.120 0.000 0.000 0.243 26 V C 2.516 178.608 176.094 -0.004 0.000 1.036 26 V CA 1.902 64.200 62.300 -0.004 0.000 1.020 26 V CB -0.589 31.232 31.823 -0.004 0.000 0.657 26 V HN 0.452 nan 8.190 nan 0.000 0.453 27 E N 0.214 120.412 120.200 -0.004 0.000 2.070 27 E HA -0.276 4.074 4.350 0.000 0.000 0.197 27 E C 2.178 178.776 176.600 -0.004 0.000 1.004 27 E CA 2.240 58.637 56.400 -0.004 0.000 0.805 27 E CB -0.175 29.522 29.700 -0.005 0.000 0.744 27 E HN 0.596 nan 8.360 nan 0.000 0.451 28 T N 0.431 114.982 114.554 -0.004 0.000 2.821 28 T HA -0.062 4.288 4.350 0.000 0.000 0.267 28 T C 1.809 176.507 174.700 -0.003 0.000 1.046 28 T CA 1.245 63.343 62.100 -0.004 0.000 1.139 28 T CB -0.234 68.632 68.868 -0.004 0.000 0.871 28 T HN 0.353 nan 8.240 nan 0.000 0.454 29 A N 1.297 124.115 122.820 -0.003 0.000 2.015 29 A HA -0.008 4.312 4.320 0.000 0.000 0.219 29 A C 2.083 179.665 177.584 -0.002 0.000 1.163 29 A CA 1.050 53.085 52.037 -0.003 0.000 0.646 29 A CB -0.360 18.638 19.000 -0.003 0.000 0.806 29 A HN 0.242 nan 8.150 nan 0.000 0.448 30 K N 0.031 120.430 120.400 -0.002 0.000 2.589 30 K HA 0.037 4.357 4.320 0.000 0.000 0.192 30 K C 0.490 177.089 176.600 -0.002 0.000 1.029 30 K CA 0.269 56.554 56.287 -0.002 0.000 1.031 30 K CB -0.166 32.333 32.500 -0.002 0.000 0.821 30 K HN 0.452 nan 8.250 nan 0.000 0.502 31 R N -0.878 119.621 120.500 -0.002 0.000 2.613 31 R HA 0.045 4.385 4.340 0.000 0.000 0.361 31 R C 0.793 177.092 176.300 -0.002 0.000 1.072 31 R CA 0.026 56.125 56.100 -0.002 0.000 1.089 31 R CB 0.868 31.167 30.300 -0.002 0.000 1.343 31 R HN 0.105 nan 8.270 nan 0.000 0.571 32 T N -2.793 111.760 114.554 -0.002 0.000 3.550 32 T HA 0.119 4.470 4.350 0.000 0.000 0.186 32 T C 1.389 176.088 174.700 -0.002 0.000 0.864 32 T CA 0.664 62.763 62.100 -0.002 0.000 0.981 32 T CB -0.637 68.229 68.868 -0.002 0.000 1.099 32 T HN 0.167 nan 8.240 nan 0.000 0.308 33 G N 1.613 110.412 108.800 -0.002 0.000 2.645 33 G HA2 0.375 4.335 3.960 0.000 0.000 0.179 33 G HA3 0.375 4.335 3.960 0.000 0.000 0.179 33 G C 1.007 175.906 174.900 -0.001 0.000 1.515 33 G CA 2.066 47.165 45.100 -0.002 0.000 0.852 33 G HN 1.501 nan 8.290 nan 0.000 0.481 34 A N -3.125 119.694 122.820 -0.001 0.000 3.326 34 A HA 0.144 4.464 4.320 0.000 0.000 0.111 34 A C 1.707 179.290 177.584 -0.001 0.000 1.356 34 A CA 1.161 53.197 52.037 -0.001 0.000 1.623 34 A CB -0.931 18.069 19.000 -0.001 0.000 1.477 34 A HN 0.384 nan 8.150 nan 0.000 0.652 35 Q N 0.130 119.930 119.800 -0.001 0.000 2.096 35 Q HA -0.057 4.283 4.340 0.000 0.000 0.208 35 Q C -0.231 175.768 176.000 -0.001 0.000 0.993 35 Q CA 2.354 58.156 55.803 -0.001 0.000 0.862 35 Q CB -0.261 28.476 28.738 -0.001 0.000 0.915 35 Q HN 1.233 nan 8.270 nan 0.000 0.416 36 V N 1.482 121.395 119.914 -0.001 0.000 4.056 36 V HA -0.289 3.831 4.120 0.000 0.000 0.459 36 V C 1.151 177.245 176.094 -0.001 0.000 0.682 36 V CA 0.815 63.114 62.300 -0.001 0.000 1.872 36 V CB -0.825 30.997 31.823 -0.002 0.000 2.268 36 V HN 0.529 nan 8.190 nan 0.000 0.494 37 R N 2.606 123.106 120.500 -0.001 0.000 2.264 37 R HA -0.083 4.257 4.340 0.000 0.000 0.223 37 R C 0.903 177.203 176.300 -0.001 0.000 1.090 37 R CA 2.524 58.624 56.100 -0.001 0.000 0.857 37 R CB -0.348 29.952 30.300 -0.001 0.000 0.835 37 R HN 2.245 nan 8.270 nan 0.000 0.428 38 G N -1.341 107.459 108.800 -0.000 0.000 2.329 38 G HA2 0.043 4.003 3.960 0.000 0.000 0.308 38 G HA3 0.043 4.003 3.960 0.000 0.000 0.308 38 G C -2.965 171.935 174.900 0.000 0.000 1.587 38 G CA -0.591 44.509 45.100 -0.000 0.000 0.978 38 G HN 0.237 nan 8.290 nan 0.000 0.685 39 P HA 0.336 nan 4.420 nan 0.000 0.273 39 P C 0.254 177.556 177.300 0.003 0.000 1.319 39 P CA -0.021 63.079 63.100 0.001 0.000 0.885 39 P CB 0.049 31.749 31.700 0.001 0.000 1.015 40 I N 3.642 124.214 120.570 0.004 0.000 2.321 40 I HA 0.366 4.536 4.170 0.000 0.000 0.291 40 I C -1.512 174.611 176.117 0.009 0.000 0.998 40 I CA -3.111 58.192 61.300 0.005 0.000 1.227 40 I CB 1.847 39.849 38.000 0.005 0.000 1.368 40 I HN 0.042 nan 8.210 nan 0.000 0.466 41 P HA -0.039 nan 4.420 nan 0.000 0.213 41 P C 0.265 177.579 177.300 0.023 0.000 1.170 41 P CA 0.638 63.748 63.100 0.017 0.000 0.889 41 P CB 0.339 32.045 31.700 0.011 0.000 0.782 42 L N -2.319 118.914 121.223 0.018 0.000 0.585 42 L HA -0.108 4.232 4.340 0.000 0.000 0.356 42 L C -2.150 174.736 176.870 0.026 0.000 0.973 42 L CA -0.020 54.831 54.840 0.018 0.000 1.223 42 L CB -2.598 39.471 42.059 0.017 0.000 0.012 42 L HN 0.180 nan 8.230 nan 0.000 0.091 43 P HA 0.087 nan 4.420 nan 0.000 0.268 43 P C -0.617 176.705 177.300 0.037 0.000 1.208 43 P CA 0.001 63.115 63.100 0.024 0.000 0.777 43 P CB 0.308 32.016 31.700 0.013 0.000 0.875 44 T N 2.985 117.566 114.554 0.044 0.000 3.145 44 T HA 0.213 4.563 4.350 0.000 0.000 0.362 44 T C 0.532 175.233 174.700 0.001 0.000 1.340 44 T CA -0.459 61.672 62.100 0.053 0.000 1.069 44 T CB -0.253 68.694 68.868 0.130 0.000 1.129 44 T HN 0.261 nan 8.240 nan 0.000 0.585 45 R N 3.821 124.318 120.500 -0.005 0.000 2.483 45 R HA 0.024 4.364 4.340 0.000 0.000 0.329 45 R C 0.482 176.757 176.300 -0.043 0.000 0.961 45 R CA 0.390 56.478 56.100 -0.020 0.000 1.041 45 R CB 0.209 30.504 30.300 -0.009 0.000 0.930 45 R HN 0.564 nan 8.270 nan 0.000 0.413 46 K N 3.255 123.618 120.400 -0.063 0.000 2.464 46 K HA 0.199 4.519 4.320 0.000 0.000 0.252 46 K C -0.774 175.746 176.600 -0.133 0.000 1.000 46 K CA -0.836 55.393 56.287 -0.096 0.000 0.951 46 K CB 1.504 33.947 32.500 -0.096 0.000 1.183 46 K HN 0.250 nan 8.250 nan 0.000 0.445 47 E N 5.176 125.272 120.200 -0.172 0.000 2.105 47 E HA 0.102 4.452 4.350 0.000 0.000 0.285 47 E C -0.066 176.208 176.600 -0.544 0.000 1.055 47 E CA -0.337 55.879 56.400 -0.307 0.000 0.843 47 E CB 0.739 30.276 29.700 -0.272 0.000 1.067 47 E HN 0.611 nan 8.360 nan 0.000 0.398 48 R N 1.445 121.636 120.500 -0.515 0.000 2.700 48 R HA 0.731 5.071 4.340 0.000 0.000 0.253 48 R C -0.477 175.389 176.300 -0.724 0.000 1.091 48 R CA -0.653 55.148 56.100 -0.499 0.000 1.104 48 R CB 0.750 30.934 30.300 -0.193 0.000 1.202 48 R HN 0.188 nan 8.270 nan 0.000 0.532 49 F N -1.416 118.558 119.950 0.039 0.000 2.664 49 F HA 0.474 5.001 4.527 0.000 0.000 0.317 49 F C -0.459 175.332 175.800 -0.014 0.000 1.108 49 F CA -0.822 57.191 58.000 0.022 0.000 0.957 49 F CB 2.676 41.703 39.000 0.045 0.000 1.365 49 F HN 0.424 nan 8.300 nan 0.000 0.475 50 T N 1.537 116.199 114.554 0.180 0.000 2.879 50 T HA 0.641 4.991 4.350 0.000 0.000 0.290 50 T C -1.639 173.018 174.700 -0.071 0.000 0.993 50 T CA -0.631 61.478 62.100 0.014 0.000 0.975 50 T CB 1.705 70.582 68.868 0.016 0.000 0.981 50 T HN 0.589 nan 8.240 nan 0.000 0.439 51 V N 4.198 123.994 119.914 -0.196 0.000 3.012 51 V HA 0.603 4.723 4.120 0.000 0.000 0.307 51 V C -1.519 174.455 176.094 -0.201 0.000 1.166 51 V CA -1.127 61.039 62.300 -0.222 0.000 0.974 51 V CB 1.919 33.537 31.823 -0.342 0.000 1.040 51 V HN 0.804 nan 8.190 nan 0.000 0.428 52 L N 6.006 127.150 121.223 -0.131 0.000 2.433 52 L HA 0.324 4.664 4.340 0.000 0.000 0.275 52 L C 1.344 178.160 176.870 -0.090 0.000 1.128 52 L CA 0.754 55.538 54.840 -0.093 0.000 0.875 52 L CB 0.870 42.891 42.059 -0.062 0.000 1.171 52 L HN 0.768 nan 8.230 nan 0.000 0.463 53 I N 1.025 121.549 120.570 -0.076 0.000 2.394 53 I HA -0.110 4.060 4.170 0.000 0.000 0.251 53 I C 1.233 177.343 176.117 -0.012 0.000 1.136 53 I CA 0.622 61.897 61.300 -0.042 0.000 1.425 53 I CB 0.353 38.342 38.000 -0.019 0.000 1.079 53 I HN 0.620 nan 8.210 nan 0.000 0.425 54 S N 2.122 117.816 115.700 -0.010 0.000 2.480 54 S HA 0.409 4.879 4.470 0.000 0.000 0.286 54 S C -2.310 172.301 174.600 0.019 0.000 1.180 54 S CA -1.556 56.650 58.200 0.010 0.000 1.075 54 S CB 0.898 64.107 63.200 0.015 0.000 0.996 54 S HN 0.123 nan 8.310 nan 0.000 0.487 55 P HA 0.196 nan 4.420 nan 0.000 0.287 55 P C -0.478 176.906 177.300 0.140 0.000 1.294 55 P CA 0.293 63.429 63.100 0.059 0.000 0.776 55 P CB 0.128 31.855 31.700 0.044 0.000 0.889 56 H N 1.695 120.757 119.070 -0.014 0.000 4.280 56 H HA -0.203 4.353 4.556 0.000 0.000 0.273 56 H C -0.233 175.088 175.328 -0.012 0.000 0.628 56 H CA 0.698 56.739 56.048 -0.012 0.000 0.758 56 H CB -0.631 29.125 29.762 -0.009 0.000 1.166 56 H HN 0.479 nan 8.280 nan 0.000 0.310 57 V N 4.797 124.446 119.914 -0.441 0.000 3.912 57 V HA -0.383 3.737 4.120 0.000 0.000 0.553 57 V C 0.259 176.312 176.094 -0.068 0.000 0.768 57 V CA 1.702 63.861 62.300 -0.235 0.000 2.131 57 V CB -0.330 31.451 31.823 -0.071 0.000 2.490 57 V HN 1.573 nan 8.190 nan 0.000 0.525 58 N N 0.155 118.833 118.700 -0.038 0.000 2.394 58 N HA -0.146 4.594 4.740 0.000 0.000 0.288 58 N C 0.315 175.805 175.510 -0.032 0.000 1.501 58 N CA 1.339 54.378 53.050 -0.019 0.000 0.707 58 N CB -0.429 38.059 38.487 0.001 0.000 0.936 58 N HN 0.911 nan 8.380 nan 0.000 0.475 59 K N 1.494 121.875 120.400 -0.031 0.000 2.029 59 K HA -0.014 4.306 4.320 0.000 0.000 0.205 59 K C 0.389 176.973 176.600 -0.026 0.000 1.042 59 K CA 0.802 57.070 56.287 -0.032 0.000 0.949 59 K CB 0.102 32.584 32.500 -0.029 0.000 0.740 59 K HN 0.308 nan 8.250 nan 0.000 0.442 60 D N 1.713 122.102 120.400 -0.019 0.000 2.400 60 D HA -0.065 4.575 4.640 0.000 0.000 0.242 60 D C 1.075 177.366 176.300 -0.016 0.000 1.077 60 D CA 0.508 54.499 54.000 -0.015 0.000 0.943 60 D CB 0.141 40.935 40.800 -0.010 0.000 0.882 60 D HN 0.361 nan 8.370 nan 0.000 0.529 61 A N 1.121 123.929 122.820 -0.021 0.000 2.010 61 A HA -0.029 4.291 4.320 0.000 0.000 0.204 61 A C 0.866 178.431 177.584 -0.032 0.000 1.364 61 A CA 0.623 52.646 52.037 -0.022 0.000 0.622 61 A CB 0.068 19.053 19.000 -0.025 0.000 0.983 61 A HN 0.174 nan 8.150 nan 0.000 0.491 62 R N -1.126 119.343 120.500 -0.051 0.000 3.683 62 R HA -0.126 4.214 4.340 0.000 0.000 0.557 62 R C -1.267 174.983 176.300 -0.084 0.000 0.304 62 R CA 1.063 57.119 56.100 -0.074 0.000 1.724 62 R CB -1.243 29.027 30.300 -0.051 0.000 1.069 62 R HN 0.879 nan 8.270 nan 0.000 0.564 63 D N 1.340 121.655 120.400 -0.141 0.000 2.296 63 D HA 0.014 4.654 4.640 0.000 0.000 0.224 63 D C -0.686 175.513 176.300 -0.168 0.000 1.324 63 D CA -0.375 53.549 54.000 -0.125 0.000 0.940 63 D CB 0.650 41.364 40.800 -0.143 0.000 1.492 63 D HN 0.264 nan 8.370 nan 0.000 0.531 64 Q N 2.827 122.633 119.800 0.009 0.000 2.275 64 Q HA -0.022 4.318 4.340 0.000 0.000 0.293 64 Q C -0.386 175.805 176.000 0.319 0.000 1.129 64 Q CA 0.764 56.622 55.803 0.091 0.000 0.971 64 Q CB 0.120 28.902 28.738 0.073 0.000 1.098 64 Q HN 0.482 nan 8.270 nan 0.000 0.386 65 Y N 1.559 121.914 120.300 0.091 0.000 2.417 65 Y HA 0.227 4.777 4.550 0.000 0.000 0.336 65 Y C 0.835 176.797 175.900 0.103 0.000 0.961 65 Y CA -0.707 57.456 58.100 0.106 0.000 1.215 65 Y CB 1.355 39.903 38.460 0.146 0.000 1.120 65 Y HN 0.577 nan 8.280 nan 0.000 0.499 66 E N 3.885 124.167 120.200 0.137 0.000 2.267 66 E HA 0.572 4.922 4.350 0.000 0.000 0.258 66 E C -1.071 175.502 176.600 -0.046 0.000 1.074 66 E CA -0.819 55.575 56.400 -0.010 0.000 0.915 66 E CB 1.847 31.526 29.700 -0.034 0.000 1.186 66 E HN 0.696 nan 8.360 nan 0.000 0.439 67 I N 2.892 123.392 120.570 -0.117 0.000 2.552 67 I HA 0.082 4.252 4.170 0.000 0.000 0.253 67 I C -0.000 176.041 176.117 -0.126 0.000 1.386 67 I CA -0.417 60.796 61.300 -0.144 0.000 1.057 67 I CB -0.013 37.912 38.000 -0.125 0.000 1.451 67 I HN 0.604 nan 8.210 nan 0.000 0.483 68 R N 3.540 123.962 120.500 -0.129 0.000 3.255 68 R HA 0.385 4.725 4.340 0.000 0.000 0.268 68 R C -0.749 175.531 176.300 -0.034 0.000 1.121 68 R CA 0.215 56.227 56.100 -0.146 0.000 1.133 68 R CB -0.179 29.940 30.300 -0.302 0.000 1.038 68 R HN 0.427 nan 8.270 nan 0.000 0.523 69 T N 0.293 114.778 114.554 -0.115 0.000 3.588 69 T HA 0.128 4.478 4.350 0.000 0.000 0.253 69 T C -1.229 173.449 174.700 -0.037 0.000 0.887 69 T CA -0.604 61.505 62.100 0.015 0.000 1.582 69 T CB -0.149 68.752 68.868 0.056 0.000 0.810 69 T HN 0.449 nan 8.240 nan 0.000 0.598 70 H N 2.764 121.892 119.070 0.098 0.000 2.964 70 H HA 0.418 4.974 4.556 0.000 0.000 0.328 70 H C 0.453 175.798 175.328 0.028 0.000 1.030 70 H CA 0.066 56.153 56.048 0.065 0.000 1.445 70 H CB 0.729 30.556 29.762 0.109 0.000 1.449 70 H HN 0.601 nan 8.280 nan 0.000 0.581 71 L N 1.568 122.876 121.223 0.142 0.000 2.341 71 L HA 0.803 5.143 4.340 0.000 0.000 0.254 71 L C -0.918 175.984 176.870 0.052 0.000 1.040 71 L CA -1.125 53.754 54.840 0.065 0.000 0.837 71 L CB 2.480 44.557 42.059 0.029 0.000 1.425 71 L HN 0.299 nan 8.230 nan 0.000 0.414 72 R N 0.760 121.276 120.500 0.027 0.000 2.810 72 R HA 0.550 4.890 4.340 0.000 0.000 0.266 72 R C -0.539 175.767 176.300 0.009 0.000 1.061 72 R CA -0.634 55.477 56.100 0.019 0.000 0.943 72 R CB 1.412 31.721 30.300 0.016 0.000 1.237 72 R HN 0.738 nan 8.270 nan 0.000 0.459 73 L N -0.045 121.182 121.223 0.006 0.000 2.692 73 L HA 0.157 4.497 4.340 0.000 0.000 0.175 73 L C 1.042 177.912 176.870 0.001 0.000 1.112 73 L CA 1.043 55.885 54.840 0.002 0.000 0.908 73 L CB -0.412 41.649 42.059 0.003 0.000 1.672 73 L HN 0.455 nan 8.230 nan 0.000 0.500 74 V N 0.610 120.524 119.914 0.001 0.000 0.665 74 V HA -0.377 3.743 4.120 0.000 0.000 0.092 74 V C 0.476 176.570 176.094 -0.000 0.000 1.146 74 V CA 2.129 64.429 62.300 0.000 0.000 3.179 74 V CB -1.476 30.347 31.823 -0.001 0.000 0.385 74 V HN 0.877 nan 8.190 nan 0.000 0.368 75 D N 0.506 120.905 120.400 -0.001 0.000 3.763 75 D HA -0.173 4.467 4.640 0.000 0.000 0.232 75 D C -0.581 175.718 176.300 -0.001 0.000 1.108 75 D CA 1.205 55.205 54.000 -0.002 0.000 1.117 75 D CB -0.893 39.906 40.800 -0.001 0.000 0.846 75 D HN 0.679 nan 8.370 nan 0.000 0.405 76 I N 2.199 122.768 120.570 -0.002 0.000 2.612 76 I HA 0.297 4.467 4.170 0.000 0.000 0.295 76 I C 1.623 177.739 176.117 -0.001 0.000 1.011 76 I CA -0.977 60.322 61.300 -0.001 0.000 1.326 76 I CB 1.407 39.406 38.000 -0.002 0.000 1.427 76 I HN 0.117 nan 8.210 nan 0.000 0.537 77 V N 2.501 122.414 119.914 -0.001 0.000 5.209 77 V HA 0.150 4.270 4.120 0.000 0.000 0.273 77 V C -0.004 176.090 176.094 -0.001 0.000 1.376 77 V CA -0.667 61.633 62.300 -0.001 0.000 0.689 77 V CB -0.271 31.552 31.823 -0.001 0.000 1.297 77 V HN 0.883 nan 8.190 nan 0.000 0.391 78 E N 0.163 120.362 120.200 -0.001 0.000 2.122 78 E HA -0.169 4.181 4.350 0.000 0.000 0.198 78 E C -2.268 174.331 176.600 -0.001 0.000 1.352 78 E CA 0.450 56.849 56.400 -0.001 0.000 0.705 78 E CB -2.199 27.500 29.700 -0.001 0.000 1.084 78 E HN 0.640 nan 8.360 nan 0.000 0.337 79 P HA -0.006 nan 4.420 nan 0.000 0.271 79 P C 0.167 177.467 177.300 -0.001 0.000 1.220 79 P CA 0.090 63.189 63.100 -0.001 0.000 0.768 79 P CB 1.380 33.079 31.700 -0.001 0.000 0.848 80 T N -0.673 113.880 114.554 -0.001 0.000 2.876 80 T HA 0.269 4.619 4.350 0.000 0.000 0.277 80 T C 0.892 175.591 174.700 -0.001 0.000 0.997 80 T CA -0.468 61.631 62.100 -0.001 0.000 0.966 80 T CB 0.919 69.786 68.868 -0.001 0.000 1.312 80 T HN 0.216 nan 8.240 nan 0.000 0.598 81 E N -0.383 119.816 120.200 -0.001 0.000 2.489 81 E HA 0.145 4.495 4.350 0.000 0.000 0.193 81 E C 0.887 177.486 176.600 -0.001 0.000 1.057 81 E CA 0.239 56.638 56.400 -0.001 0.000 0.866 81 E CB 0.216 29.916 29.700 -0.001 0.000 0.916 81 E HN 0.498 nan 8.360 nan 0.000 0.500 82 K N -1.336 119.063 120.400 -0.001 0.000 2.360 82 K HA 0.112 4.432 4.320 0.000 0.000 0.196 82 K C 1.315 177.914 176.600 -0.002 0.000 1.049 82 K CA 0.309 56.595 56.287 -0.002 0.000 1.049 82 K CB 0.345 32.844 32.500 -0.002 0.000 0.881 82 K HN -0.148 nan 8.250 nan 0.000 0.542 83 T N 0.939 115.491 114.554 -0.002 0.000 3.400 83 T HA -0.017 4.333 4.350 0.000 0.000 0.254 83 T C 1.283 175.982 174.700 -0.002 0.000 1.153 83 T CA 0.493 62.592 62.100 -0.002 0.000 1.012 83 T CB -0.279 68.588 68.868 -0.002 0.000 0.994 83 T HN -0.100 nan 8.240 nan 0.000 0.555 84 V N 0.476 120.389 119.914 -0.002 0.000 3.041 84 V HA 0.002 4.122 4.120 0.000 0.000 0.260 84 V C 1.906 177.999 176.094 -0.002 0.000 1.105 84 V CA 1.127 63.426 62.300 -0.002 0.000 1.125 84 V CB -0.186 31.636 31.823 -0.002 0.000 0.730 84 V HN 0.461 nan 8.190 nan 0.000 0.479 85 D N -0.487 119.912 120.400 -0.002 0.000 3.081 85 D HA 0.150 4.790 4.640 0.000 0.000 0.243 85 D C 2.091 178.390 176.300 -0.003 0.000 1.388 85 D CA 0.956 54.955 54.000 -0.002 0.000 1.245 85 D CB 0.522 41.321 40.800 -0.002 0.000 1.319 85 D HN 0.120 nan 8.370 nan 0.000 0.377 86 A N 1.638 124.457 122.820 -0.003 0.000 1.935 86 A HA -0.226 4.094 4.320 0.000 0.000 0.224 86 A C 1.938 179.520 177.584 -0.003 0.000 1.324 86 A CA 1.988 54.023 52.037 -0.003 0.000 0.686 86 A CB -0.677 18.322 19.000 -0.003 0.000 0.837 86 A HN 0.418 nan 8.150 nan 0.000 0.481 87 L N -2.716 118.505 121.223 -0.003 0.000 2.638 87 L HA 0.293 4.633 4.340 0.000 0.000 0.232 87 L C 2.051 178.918 176.870 -0.004 0.000 1.099 87 L CA 1.050 55.888 54.840 -0.004 0.000 0.883 87 L CB -0.612 41.445 42.059 -0.004 0.000 1.136 87 L HN 0.694 nan 8.230 nan 0.000 0.492 88 M N -0.199 119.399 119.600 -0.004 0.000 2.422 88 M HA 0.024 4.504 4.480 0.000 0.000 0.219 88 M C 2.307 178.605 176.300 -0.003 0.000 1.251 88 M CA 0.893 56.191 55.300 -0.004 0.000 1.236 88 M CB 0.115 32.714 32.600 -0.003 0.000 1.113 88 M HN -0.121 nan 8.290 nan 0.000 0.478 89 R N 0.563 121.062 120.500 -0.003 0.000 2.083 89 R HA -0.016 4.324 4.340 0.000 0.000 0.237 89 R C 1.231 177.529 176.300 -0.003 0.000 1.137 89 R CA 1.138 57.237 56.100 -0.003 0.000 0.951 89 R CB -0.693 29.606 30.300 -0.002 0.000 0.851 89 R HN 0.409 nan 8.270 nan 0.000 0.434 90 L N 3.008 124.229 121.223 -0.003 0.000 2.697 90 L HA -0.001 4.339 4.340 0.000 0.000 0.239 90 L C -0.329 176.539 176.870 -0.004 0.000 1.430 90 L CA -0.277 54.561 54.840 -0.003 0.000 1.193 90 L CB -0.614 41.443 42.059 -0.003 0.000 1.516 90 L HN 0.247 nan 8.230 nan 0.000 0.439 91 D N 1.969 122.367 120.400 -0.004 0.000 2.350 91 D HA 0.602 5.242 4.640 0.000 0.000 0.245 91 D C -0.720 175.577 176.300 -0.004 0.000 1.036 91 D CA -0.578 53.419 54.000 -0.005 0.000 0.848 91 D CB 2.499 43.295 40.800 -0.005 0.000 1.307 91 D HN 0.161 nan 8.370 nan 0.000 0.469 92 L N -1.781 119.439 121.223 -0.005 0.000 2.545 92 L HA 0.926 5.266 4.340 0.000 0.000 0.258 92 L C -0.939 175.928 176.870 -0.005 0.000 0.942 92 L CA -0.854 53.983 54.840 -0.004 0.000 0.855 92 L CB 1.540 43.596 42.059 -0.003 0.000 1.374 92 L HN 0.795 nan 8.230 nan 0.000 0.411 93 A N 1.744 124.562 122.820 -0.004 0.000 4.047 93 A HA 0.960 5.280 4.320 0.000 0.000 0.273 93 A C -0.236 177.347 177.584 -0.001 0.000 1.016 93 A CA 0.407 52.441 52.037 -0.004 0.000 0.565 93 A CB 0.102 19.097 19.000 -0.009 0.000 1.701 93 A HN 2.023 nan 8.150 nan 0.000 0.814 94 A N -3.103 119.716 122.820 -0.001 0.000 1.920 94 A HA 0.487 4.807 4.320 0.000 0.000 0.204 94 A C 1.857 179.444 177.584 0.005 0.000 1.850 94 A CA 1.432 53.472 52.037 0.005 0.000 1.593 94 A CB -1.112 17.895 19.000 0.012 0.000 1.470 94 A HN 2.238 nan 8.150 nan 0.000 0.377 95 G N 0.678 109.483 108.800 0.008 0.000 2.417 95 G HA2 0.357 4.317 3.960 0.000 0.000 0.212 95 G HA3 0.357 4.317 3.960 0.000 0.000 0.212 95 G C 1.015 175.886 174.900 -0.048 0.000 1.187 95 G CA 1.376 46.481 45.100 0.008 0.000 0.804 95 G HN 1.483 nan 8.290 nan 0.000 0.534 96 V N -0.717 119.174 119.914 -0.038 0.000 3.484 96 V HA 0.417 4.537 4.120 0.000 0.000 0.304 96 V C -0.507 175.544 176.094 -0.071 0.000 1.116 96 V CA -0.310 61.955 62.300 -0.057 0.000 1.187 96 V CB 1.188 32.993 31.823 -0.030 0.000 1.062 96 V HN 0.201 nan 8.190 nan 0.000 0.489 97 D N -0.226 120.129 120.400 -0.075 0.000 2.879 97 D HA 0.607 5.247 4.640 0.000 0.000 0.236 97 D C -0.948 175.324 176.300 -0.046 0.000 1.171 97 D CA -0.247 53.712 54.000 -0.068 0.000 0.868 97 D CB 2.142 42.883 40.800 -0.099 0.000 1.598 97 D HN 0.940 nan 8.370 nan 0.000 0.497 98 V N 1.527 121.421 119.914 -0.033 0.000 2.325 98 V HA 0.476 4.596 4.120 0.000 0.000 0.280 98 V C -0.450 175.632 176.094 -0.020 0.000 1.016 98 V CA -0.723 61.563 62.300 -0.024 0.000 0.818 98 V CB 1.055 32.868 31.823 -0.018 0.000 1.019 98 V HN 0.505 nan 8.190 nan 0.000 0.434 99 Q N 5.459 125.248 119.800 -0.019 0.000 2.735 99 Q HA 0.463 4.803 4.340 0.000 0.000 0.380 99 Q C 0.482 176.476 176.000 -0.011 0.000 1.060 99 Q CA -0.450 55.344 55.803 -0.015 0.000 1.025 99 Q CB 0.346 29.074 28.738 -0.016 0.000 1.350 99 Q HN 0.963 nan 8.270 nan 0.000 0.424 100 I N -1.303 119.261 120.570 -0.010 0.000 3.245 100 I HA 0.092 4.262 4.170 0.000 0.000 0.290 100 I C 0.376 176.489 176.117 -0.006 0.000 1.269 100 I CA 0.028 61.324 61.300 -0.007 0.000 1.383 100 I CB 0.299 38.294 38.000 -0.007 0.000 1.337 100 I HN 0.320 nan 8.210 nan 0.000 0.599 101 S N 2.800 118.498 115.700 -0.005 0.000 2.660 101 S HA 0.460 4.930 4.470 0.000 0.000 0.264 101 S C -0.625 173.974 174.600 -0.003 0.000 1.131 101 S CA -1.210 56.988 58.200 -0.003 0.000 0.846 101 S CB 0.524 63.722 63.200 -0.003 0.000 1.151 101 S HN 0.628 nan 8.310 nan 0.000 0.486 102 L N 0.000 121.222 121.223 -0.002 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 102 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502