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 2psv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.743 120.554 119.800 0.017 0.000 2.333 2 Q HA 0.733 5.072 4.340 -0.002 0.000 0.267 2 Q C -1.342 174.668 176.000 0.017 0.000 1.012 2 Q CA -0.625 55.186 55.803 0.013 0.000 0.824 2 Q CB 1.152 29.901 28.738 0.019 0.000 1.290 2 Q HN 0.390 nan 8.270 nan 0.000 0.449 3 I N 3.917 124.491 120.570 0.007 0.000 2.411 3 I HA 0.249 4.418 4.170 -0.002 0.000 0.284 3 I C 0.367 176.481 176.117 -0.005 0.000 1.012 3 I CA -0.733 60.573 61.300 0.010 0.000 1.119 3 I CB 1.801 39.802 38.000 0.001 0.000 1.261 3 I HN 0.722 nan 8.210 nan 0.000 0.448 4 T N 3.576 118.137 114.554 0.011 0.000 2.788 4 T HA 0.441 4.790 4.350 -0.002 0.000 0.287 4 T C 0.458 175.106 174.700 -0.087 0.000 1.007 4 T CA -0.463 61.604 62.100 -0.055 0.000 1.005 4 T CB 1.271 70.141 68.868 0.004 0.000 1.012 4 T HN 0.489 nan 8.240 nan 0.000 0.530 5 L N -0.085 120.990 121.223 -0.247 0.000 3.066 5 L HA 0.328 4.667 4.340 -0.002 0.000 0.265 5 L C 1.171 177.946 176.870 -0.159 0.000 1.232 5 L CA -0.616 54.116 54.840 -0.181 0.000 1.031 5 L CB -0.232 41.709 42.059 -0.198 0.000 1.379 5 L HN 0.777 nan 8.230 nan 0.000 0.563 6 W N 1.826 123.119 121.300 -0.011 0.000 2.342 6 W HA -0.146 4.513 4.660 -0.002 0.000 0.297 6 W C 1.443 177.955 176.519 -0.012 0.000 1.213 6 W CA 0.650 57.988 57.345 -0.011 0.000 1.251 6 W CB 0.072 29.527 29.460 -0.008 0.000 1.136 6 W HN 0.147 nan 8.180 nan 0.000 0.526 7 K N -0.115 120.414 120.400 0.214 0.000 2.346 7 K HA 0.522 4.841 4.320 -0.002 0.000 0.238 7 K C -0.191 176.444 176.600 0.058 0.000 1.039 7 K CA -1.002 55.354 56.287 0.115 0.000 0.861 7 K CB 0.817 33.377 32.500 0.099 0.000 1.278 7 K HN -0.274 nan 8.250 nan 0.000 0.460 8 R N 1.288 121.810 120.500 0.037 0.000 2.522 8 R HA 0.065 4.404 4.340 -0.002 0.000 0.284 8 R C -1.890 174.418 176.300 0.014 0.000 1.032 8 R CA -1.227 54.882 56.100 0.015 0.000 1.049 8 R CB -0.016 30.290 30.300 0.010 0.000 0.956 8 R HN 0.493 nan 8.270 nan 0.000 0.422 9 P HA 0.061 nan 4.420 nan 0.000 0.230 9 P C -0.620 176.680 177.300 -0.000 0.000 1.791 9 P CA 0.163 63.263 63.100 0.001 0.000 1.020 9 P CB 0.025 31.718 31.700 -0.012 0.000 1.977 10 L N 2.341 123.568 121.223 0.006 0.000 2.331 10 L HA 0.404 4.743 4.340 -0.002 0.000 0.278 10 L C 0.933 177.806 176.870 0.006 0.000 1.106 10 L CA -0.612 54.230 54.840 0.004 0.000 0.824 10 L CB 1.243 43.305 42.059 0.006 0.000 1.142 10 L HN 0.095 nan 8.230 nan 0.000 0.443 11 V N -0.699 119.217 119.914 0.004 0.000 3.130 11 V HA 0.572 4.691 4.120 -0.002 0.000 0.310 11 V C -0.071 176.028 176.094 0.007 0.000 1.158 11 V CA -0.728 61.577 62.300 0.007 0.000 1.029 11 V CB 1.873 33.700 31.823 0.007 0.000 1.057 11 V HN 0.620 nan 8.190 nan 0.000 0.436 12 T N 4.225 118.786 114.554 0.012 0.000 2.832 12 T HA 0.630 4.979 4.350 -0.002 0.000 0.296 12 T C 0.025 174.732 174.700 0.013 0.000 0.968 12 T CA 0.260 62.366 62.100 0.010 0.000 1.107 12 T CB 0.160 69.035 68.868 0.012 0.000 0.916 12 T HN 0.925 nan 8.240 nan 0.000 0.517 13 I N -1.189 119.384 120.570 0.006 0.000 2.846 13 I HA 0.947 5.116 4.170 -0.002 0.000 0.307 13 I C -0.084 176.034 176.117 0.001 0.000 1.053 13 I CA -1.613 59.691 61.300 0.007 0.000 1.050 13 I CB 1.792 39.793 38.000 0.001 0.000 1.239 13 I HN 0.527 nan 8.210 nan 0.000 0.439 14 R N 4.519 125.020 120.500 0.002 0.000 2.439 14 R HA 0.884 5.223 4.340 -0.002 0.000 0.310 14 R C -1.429 174.865 176.300 -0.010 0.000 0.955 14 R CA -0.537 55.560 56.100 -0.004 0.000 0.853 14 R CB 1.244 31.544 30.300 -0.001 0.000 1.171 14 R HN 0.923 nan 8.270 nan 0.000 0.449 15 I N 1.326 121.883 120.570 -0.021 0.000 2.692 15 I HA 0.658 4.827 4.170 -0.002 0.000 0.293 15 I C 0.767 176.858 176.117 -0.043 0.000 1.200 15 I CA 0.643 61.923 61.300 -0.032 0.000 1.036 15 I CB 2.156 40.130 38.000 -0.043 0.000 1.258 15 I HN 1.306 nan 8.210 nan 0.000 0.421 16 G N 4.844 113.616 108.800 -0.046 0.000 2.583 16 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.292 16 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.292 16 G C 0.681 175.563 174.900 -0.030 0.000 1.203 16 G CA 0.298 45.371 45.100 -0.046 0.000 0.987 16 G HN 1.494 nan 8.290 nan 0.000 0.554 17 G N 0.016 108.798 108.800 -0.029 0.000 3.434 17 G HA2 0.495 4.454 3.960 -0.002 0.000 0.258 17 G HA3 0.495 4.454 3.960 -0.002 0.000 0.258 17 G C 0.425 175.313 174.900 -0.021 0.000 1.128 17 G CA 0.714 45.801 45.100 -0.021 0.000 0.792 17 G HN 0.663 nan 8.290 nan 0.000 0.539 18 Q N 0.458 120.243 119.800 -0.025 0.000 2.331 18 Q HA 0.460 4.799 4.340 -0.002 0.000 0.267 18 Q C -0.707 175.281 176.000 -0.019 0.000 1.006 18 Q CA -0.545 55.244 55.803 -0.024 0.000 0.818 18 Q CB 2.630 31.349 28.738 -0.032 0.000 1.276 18 Q HN 0.119 nan 8.270 nan 0.000 0.450 19 L N 2.732 123.947 121.223 -0.014 0.000 2.326 19 L HA 0.469 4.808 4.340 -0.002 0.000 0.278 19 L C -0.070 176.793 176.870 -0.012 0.000 1.092 19 L CA -0.034 54.800 54.840 -0.010 0.000 0.810 19 L CB 0.638 42.694 42.059 -0.006 0.000 1.153 19 L HN 0.488 nan 8.230 nan 0.000 0.439 20 K N 2.037 122.431 120.400 -0.010 0.000 2.509 20 K HA 0.464 4.783 4.320 -0.002 0.000 0.266 20 K C -1.326 175.270 176.600 -0.007 0.000 0.987 20 K CA -1.030 55.250 56.287 -0.011 0.000 0.868 20 K CB 2.244 34.734 32.500 -0.017 0.000 1.421 20 K HN 0.315 nan 8.250 nan 0.000 0.444 21 E N 0.915 121.111 120.200 -0.007 0.000 2.175 21 E HA 0.560 4.909 4.350 -0.002 0.000 0.278 21 E C -1.119 175.477 176.600 -0.006 0.000 0.969 21 E CA -0.541 55.856 56.400 -0.004 0.000 0.796 21 E CB 1.899 31.598 29.700 -0.002 0.000 1.104 21 E HN 0.654 nan 8.360 nan 0.000 0.395 22 A N 3.436 126.253 122.820 -0.005 0.000 2.515 22 A HA 0.568 4.887 4.320 -0.002 0.000 0.298 22 A C -0.783 176.797 177.584 -0.007 0.000 1.059 22 A CA -0.727 51.306 52.037 -0.007 0.000 0.698 22 A CB 0.980 19.976 19.000 -0.008 0.000 1.289 22 A HN 0.551 nan 8.150 nan 0.000 0.404 23 L N 1.906 123.124 121.223 -0.010 0.000 2.367 23 L HA 0.238 4.577 4.340 -0.002 0.000 0.275 23 L C -0.425 176.437 176.870 -0.014 0.000 1.129 23 L CA -0.225 54.608 54.840 -0.011 0.000 0.839 23 L CB 0.719 42.770 42.059 -0.014 0.000 1.133 23 L HN 0.585 nan 8.230 nan 0.000 0.453 24 L N 4.128 125.341 121.223 -0.015 0.000 2.407 24 L HA 0.155 4.494 4.340 -0.002 0.000 0.282 24 L C -0.216 176.641 176.870 -0.021 0.000 1.110 24 L CA 0.109 54.937 54.840 -0.020 0.000 0.863 24 L CB 0.116 42.161 42.059 -0.025 0.000 1.207 24 L HN 0.519 nan 8.230 nan 0.000 0.454 25 D N 1.852 122.240 120.400 -0.020 0.000 2.446 25 D HA 0.104 4.743 4.640 -0.002 0.000 0.251 25 D C 1.217 177.505 176.300 -0.020 0.000 1.137 25 D CA -0.356 53.631 54.000 -0.021 0.000 0.890 25 D CB 1.477 42.265 40.800 -0.021 0.000 1.071 25 D HN 0.550 nan 8.370 nan 0.000 0.528 26 T N -0.276 114.265 114.554 -0.020 0.000 3.007 26 T HA 0.003 4.352 4.350 -0.002 0.000 0.270 26 T C 1.718 176.409 174.700 -0.016 0.000 1.107 26 T CA 0.759 62.850 62.100 -0.015 0.000 1.118 26 T CB 0.056 68.916 68.868 -0.013 0.000 0.889 26 T HN 0.293 nan 8.240 nan 0.000 0.506 27 G N 0.693 109.480 108.800 -0.022 0.000 2.813 27 G HA2 0.472 4.431 3.960 -0.002 0.000 0.209 27 G HA3 0.472 4.431 3.960 -0.002 0.000 0.209 27 G C 0.479 175.364 174.900 -0.024 0.000 1.150 27 G CA 0.049 45.134 45.100 -0.024 0.000 0.785 27 G HN 0.819 nan 8.290 nan 0.000 0.535 28 A N 0.547 123.355 122.820 -0.021 0.000 2.249 28 A HA 0.526 4.845 4.320 -0.002 0.000 0.314 28 A C 0.635 178.212 177.584 -0.011 0.000 1.290 28 A CA -0.483 51.542 52.037 -0.020 0.000 0.893 28 A CB 0.793 19.781 19.000 -0.020 0.000 1.165 28 A HN 0.037 nan 8.150 nan 0.000 0.530 29 D N 0.966 121.361 120.400 -0.009 0.000 2.144 29 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 29 D C -0.031 176.272 176.300 0.006 0.000 0.978 29 D CA 1.559 55.560 54.000 0.001 0.000 0.833 29 D CB 0.250 41.053 40.800 0.005 0.000 0.961 29 D HN 0.599 nan 8.370 nan 0.000 0.470 30 D N -0.581 119.822 120.400 0.005 0.000 2.350 30 D HA 0.260 4.899 4.640 -0.002 0.000 0.238 30 D C -0.332 175.973 176.300 0.009 0.000 0.989 30 D CA -0.306 53.702 54.000 0.013 0.000 0.921 30 D CB 1.692 42.504 40.800 0.020 0.000 1.297 30 D HN -0.264 nan 8.370 nan 0.000 0.490 31 T N 0.600 115.164 114.554 0.016 0.000 2.767 31 T HA 0.443 4.792 4.350 -0.002 0.000 0.288 31 T C -0.139 174.571 174.700 0.016 0.000 0.963 31 T CA -0.465 61.643 62.100 0.012 0.000 1.019 31 T CB 0.848 69.725 68.868 0.015 0.000 0.923 31 T HN 0.035 nan 8.240 nan 0.000 0.468 32 V N 5.514 125.431 119.914 0.006 0.000 2.482 32 V HA 0.478 4.597 4.120 -0.002 0.000 0.295 32 V C -0.375 175.716 176.094 -0.005 0.000 1.026 32 V CA -0.856 61.447 62.300 0.005 0.000 0.856 32 V CB 1.404 33.225 31.823 -0.003 0.000 1.001 32 V HN 0.731 nan 8.190 nan 0.000 0.424 33 L N 3.632 124.851 121.223 -0.007 0.000 2.334 33 L HA 0.582 4.921 4.340 -0.002 0.000 0.273 33 L C 0.701 177.555 176.870 -0.026 0.000 1.013 33 L CA -0.756 54.072 54.840 -0.020 0.000 0.816 33 L CB 2.004 44.043 42.059 -0.033 0.000 1.278 33 L HN 0.848 nan 8.230 nan 0.000 0.431 34 E N 0.869 121.052 120.200 -0.028 0.000 2.459 34 E HA -0.085 4.264 4.350 -0.002 0.000 0.264 34 E C -0.355 176.220 176.600 -0.041 0.000 1.055 34 E CA -0.579 55.803 56.400 -0.030 0.000 0.957 34 E CB 0.581 30.265 29.700 -0.027 0.000 0.952 34 E HN 0.441 nan 8.360 nan 0.000 0.448 35 E N 2.710 122.885 120.200 -0.040 0.000 2.652 35 E HA -0.036 4.313 4.350 -0.002 0.000 0.255 35 E C -0.601 175.964 176.600 -0.058 0.000 0.952 35 E CA 0.837 57.206 56.400 -0.051 0.000 0.947 35 E CB 0.069 29.742 29.700 -0.044 0.000 0.912 35 E HN 0.526 nan 8.360 nan 0.000 0.489 36 M N 2.612 122.165 119.600 -0.078 0.000 2.413 36 M HA 0.409 4.888 4.480 -0.002 0.000 0.287 36 M C -0.887 175.349 176.300 -0.107 0.000 1.186 36 M CA -1.005 54.243 55.300 -0.087 0.000 0.927 36 M CB 1.645 34.187 32.600 -0.098 0.000 1.715 36 M HN 0.136 nan 8.290 nan 0.000 0.478 37 N N 2.814 121.465 118.700 -0.081 0.000 3.124 37 N HA 0.409 5.148 4.740 -0.002 0.000 0.284 37 N C -1.399 174.065 175.510 -0.076 0.000 1.209 37 N CA -0.140 52.873 53.050 -0.061 0.000 1.149 37 N CB -0.139 38.332 38.487 -0.026 0.000 1.434 37 N HN 0.734 nan 8.380 nan 0.000 0.529 38 L N 2.184 123.301 121.223 -0.177 0.000 2.456 38 L HA 0.305 4.644 4.340 -0.002 0.000 0.272 38 L C -1.391 175.457 176.870 -0.036 0.000 1.189 38 L CA -1.424 53.271 54.840 -0.241 0.000 0.846 38 L CB 0.232 41.880 42.059 -0.685 0.000 1.111 38 L HN 0.316 nan 8.230 nan 0.000 0.475 39 P HA 0.393 nan 4.420 nan 0.000 0.274 39 P C -0.041 177.403 177.300 0.240 0.000 1.237 39 P CA 0.062 63.235 63.100 0.123 0.000 0.793 39 P CB 1.207 32.948 31.700 0.069 0.000 0.977 40 G N -1.597 107.360 108.800 0.262 0.000 2.541 40 G HA2 0.334 4.293 3.960 -0.002 0.000 0.686 40 G HA3 0.334 4.293 3.960 -0.002 0.000 0.686 40 G C -0.515 174.567 174.900 0.303 0.000 1.286 40 G CA -0.300 44.955 45.100 0.259 0.000 0.894 40 G HN 0.655 nan 8.290 nan 0.000 0.575 41 K N -0.169 120.324 120.400 0.155 0.000 2.258 41 K HA 0.711 5.030 4.320 -0.002 0.000 0.264 41 K C 0.462 177.047 176.600 -0.025 0.000 1.007 41 K CA 0.840 57.129 56.287 0.004 0.000 0.941 41 K CB 0.550 33.012 32.500 -0.063 0.000 0.966 41 K HN 1.952 nan 8.250 nan 0.000 0.480 42 W N -2.466 118.661 121.300 -0.288 0.000 3.042 42 W HA 0.730 5.389 4.660 -0.001 0.000 0.342 42 W C -0.564 175.804 176.519 -0.250 0.000 1.240 42 W CA -0.636 56.425 57.345 -0.472 0.000 1.166 42 W CB 0.491 29.369 29.460 -0.969 0.000 1.469 42 W HN 0.862 nan 8.180 nan 0.000 0.579 43 K N 1.915 122.347 120.400 0.053 0.000 2.371 43 K HA 0.692 5.011 4.320 -0.002 0.000 0.251 43 K C -2.942 173.821 176.600 0.272 0.000 0.934 43 K CA -1.643 54.644 56.287 -0.000 0.000 0.798 43 K CB 1.154 33.640 32.500 -0.024 0.000 1.204 43 K HN 0.327 nan 8.250 nan 0.000 0.427 44 P HA 0.328 nan 4.420 nan 0.000 0.271 44 P C -0.965 176.428 177.300 0.156 0.000 1.218 44 P CA -0.133 63.151 63.100 0.305 0.000 0.780 44 P CB 0.868 32.714 31.700 0.243 0.000 0.901 45 K N 1.913 122.396 120.400 0.138 0.000 2.556 45 K HA 0.590 4.909 4.320 -0.002 0.000 0.274 45 K C -1.286 175.379 176.600 0.109 0.000 0.966 45 K CA -0.776 55.574 56.287 0.104 0.000 0.865 45 K CB 1.782 34.341 32.500 0.099 0.000 1.444 45 K HN 0.391 nan 8.250 nan 0.000 0.433 46 M N 4.536 124.212 119.600 0.126 0.000 2.321 46 M HA 0.484 4.963 4.480 -0.002 0.000 0.315 46 M C -0.631 175.857 176.300 0.314 0.000 1.052 46 M CA -0.905 54.514 55.300 0.198 0.000 0.936 46 M CB 1.724 34.413 32.600 0.149 0.000 1.639 46 M HN 0.525 nan 8.290 nan 0.000 0.433 47 I N -0.690 120.053 120.570 0.289 0.000 2.689 47 I HA 1.062 5.231 4.170 -0.002 0.000 0.299 47 I C -0.447 175.535 176.117 -0.224 0.000 1.059 47 I CA -0.743 60.631 61.300 0.122 0.000 1.055 47 I CB 2.263 40.279 38.000 0.027 0.000 1.243 47 I HN 0.675 nan 8.210 nan 0.000 0.425 48 G N 1.846 110.201 108.800 -0.741 0.000 2.563 48 G HA2 0.813 4.772 3.960 -0.002 0.000 0.302 48 G HA3 0.813 4.772 3.960 -0.002 0.000 0.302 48 G C -0.867 173.651 174.900 -0.636 0.000 1.301 48 G CA -0.493 43.773 45.100 -1.390 0.000 0.965 48 G HN 1.138 nan 8.290 nan 0.000 0.480 49 G N -0.737 107.784 108.800 -0.464 0.000 2.694 49 G HA2 0.459 4.418 3.960 -0.002 0.000 0.246 49 G HA3 0.459 4.418 3.960 -0.002 0.000 0.246 49 G C -0.763 174.036 174.900 -0.169 0.000 1.205 49 G CA -0.924 44.030 45.100 -0.245 0.000 0.891 49 G HN 0.729 nan 8.290 nan 0.000 0.515 50 I N 1.832 122.340 120.570 -0.103 0.000 2.752 50 I HA 0.263 4.432 4.170 -0.002 0.000 0.289 50 I C 1.619 177.702 176.117 -0.056 0.000 1.197 50 I CA 2.173 63.434 61.300 -0.064 0.000 1.432 50 I CB 0.631 38.603 38.000 -0.046 0.000 1.359 50 I HN 1.236 nan 8.210 nan 0.000 0.571 51 G N 3.620 112.401 108.800 -0.032 0.000 2.317 51 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.227 51 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.227 51 G C 0.542 175.446 174.900 0.006 0.000 1.042 51 G CA -0.208 44.884 45.100 -0.013 0.000 0.623 51 G HN 1.563 nan 8.290 nan 0.000 0.509 52 G N -1.095 107.693 108.800 -0.021 0.000 2.295 52 G HA2 0.410 4.369 3.960 -0.002 0.000 0.195 52 G HA3 0.410 4.369 3.960 -0.002 0.000 0.195 52 G C -0.670 174.200 174.900 -0.051 0.000 1.269 52 G CA -0.079 45.057 45.100 0.059 0.000 1.170 52 G HN 1.102 nan 8.290 nan 0.000 0.511 53 F N 1.028 120.981 119.950 0.004 0.000 2.507 53 F HA 0.819 5.346 4.527 -0.002 0.000 0.327 53 F C 0.984 176.787 175.800 0.005 0.000 1.068 53 F CA -0.378 57.625 58.000 0.005 0.000 0.965 53 F CB 1.829 40.834 39.000 0.007 0.000 1.192 53 F HN 0.637 nan 8.300 nan 0.000 0.476 54 I N -1.039 119.629 120.570 0.163 0.000 2.892 54 I HA 0.605 4.774 4.170 -0.002 0.000 0.306 54 I C -1.347 174.839 176.117 0.115 0.000 1.078 54 I CA -1.199 60.164 61.300 0.104 0.000 1.032 54 I CB 2.261 40.285 38.000 0.040 0.000 1.229 54 I HN 0.398 nan 8.210 nan 0.000 0.435 55 K N 3.671 124.116 120.400 0.076 0.000 2.234 55 K HA 0.598 4.917 4.320 -0.002 0.000 0.282 55 K C -0.558 176.062 176.600 0.034 0.000 1.039 55 K CA -0.593 55.733 56.287 0.065 0.000 0.928 55 K CB 1.799 34.328 32.500 0.049 0.000 1.039 55 K HN 0.579 nan 8.250 nan 0.000 0.470 56 V N -0.175 119.763 119.914 0.041 0.000 3.102 56 V HA 0.583 4.702 4.120 -0.002 0.000 0.312 56 V C -0.833 175.256 176.094 -0.008 0.000 1.135 56 V CA -1.334 60.971 62.300 0.009 0.000 1.022 56 V CB 1.971 33.814 31.823 0.034 0.000 1.056 56 V HN 0.668 nan 8.190 nan 0.000 0.436 57 R N 1.633 122.085 120.500 -0.080 0.000 2.295 57 R HA 0.471 4.810 4.340 -0.002 0.000 0.324 57 R C -0.687 175.627 176.300 0.023 0.000 0.968 57 R CA -0.447 55.565 56.100 -0.148 0.000 0.837 57 R CB 1.856 31.736 30.300 -0.699 0.000 1.133 57 R HN 0.895 nan 8.270 nan 0.000 0.450 58 Q N 3.497 123.346 119.800 0.083 0.000 2.322 58 Q HA 0.184 4.523 4.340 -0.002 0.000 0.256 58 Q C -1.412 174.597 176.000 0.015 0.000 0.960 58 Q CA -0.322 55.537 55.803 0.094 0.000 0.934 58 Q CB 0.650 29.444 28.738 0.093 0.000 1.200 58 Q HN 0.506 nan 8.270 nan 0.000 0.435 59 Y N 2.473 122.846 120.300 0.121 0.000 2.352 59 Y HA 0.324 4.873 4.550 -0.001 0.000 0.339 59 Y C -0.239 175.708 175.900 0.077 0.000 0.992 59 Y CA -0.767 57.403 58.100 0.117 0.000 1.100 59 Y CB 1.566 40.077 38.460 0.085 0.000 1.192 59 Y HN 0.589 nan 8.280 nan 0.000 0.458 60 D N 2.491 123.010 120.400 0.198 0.000 2.272 60 D HA 0.167 4.806 4.640 -0.002 0.000 0.247 60 D C -0.336 176.032 176.300 0.112 0.000 0.990 60 D CA -0.316 53.759 54.000 0.125 0.000 0.931 60 D CB 1.284 42.132 40.800 0.080 0.000 1.195 60 D HN 0.464 nan 8.370 nan 0.000 0.477 61 Q N 0.338 120.186 119.800 0.080 0.000 2.439 61 Q HA -0.168 4.171 4.340 -0.002 0.000 0.325 61 Q C -0.588 175.449 176.000 0.063 0.000 1.372 61 Q CA 0.663 56.502 55.803 0.061 0.000 0.909 61 Q CB -1.042 27.727 28.738 0.052 0.000 1.167 61 Q HN 0.412 nan 8.270 nan 0.000 0.418 62 I N 1.484 122.092 120.570 0.064 0.000 2.315 62 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 62 I C -1.834 174.298 176.117 0.026 0.000 1.006 62 I CA -2.346 58.980 61.300 0.043 0.000 1.265 62 I CB 0.877 38.897 38.000 0.033 0.000 1.387 62 I HN -0.109 nan 8.210 nan 0.000 0.475 63 P HA 0.354 nan 4.420 nan 0.000 0.271 63 P C -0.484 176.820 177.300 0.007 0.000 1.216 63 P CA -0.065 63.044 63.100 0.014 0.000 0.771 63 P CB 1.101 32.808 31.700 0.011 0.000 0.864 64 I N 0.911 121.488 120.570 0.011 0.000 2.644 64 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 64 I C -0.958 175.170 176.117 0.019 0.000 1.180 64 I CA -0.775 60.531 61.300 0.009 0.000 1.040 64 I CB 1.973 39.977 38.000 0.007 0.000 1.255 64 I HN 0.194 nan 8.210 nan 0.000 0.422 65 E N 7.278 127.489 120.200 0.019 0.000 2.156 65 E HA 0.547 4.896 4.350 -0.002 0.000 0.279 65 E C -1.355 175.268 176.600 0.039 0.000 0.965 65 E CA -0.710 55.710 56.400 0.033 0.000 0.789 65 E CB 1.609 31.323 29.700 0.023 0.000 1.098 65 E HN 0.489 nan 8.360 nan 0.000 0.397 66 I N 3.870 124.478 120.570 0.064 0.000 2.411 66 I HA 0.166 4.335 4.170 -0.002 0.000 0.284 66 I C -0.161 176.017 176.117 0.102 0.000 1.012 66 I CA -0.599 60.734 61.300 0.055 0.000 1.119 66 I CB 1.500 39.517 38.000 0.027 0.000 1.261 66 I HN 0.716 nan 8.210 nan 0.000 0.448 67 C N 5.873 125.224 119.300 0.085 0.000 4.235 67 C HA -0.167 4.292 4.460 -0.002 0.000 0.301 67 C C 1.611 176.724 174.990 0.204 0.000 1.409 67 C CA 0.712 59.800 59.018 0.117 0.000 2.024 67 C CB -2.281 25.514 27.740 0.091 0.000 1.286 67 C HN 1.364 nan 8.230 nan 0.000 0.746 68 G N 0.247 109.115 108.800 0.113 0.000 2.155 68 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.257 68 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.257 68 G C -0.326 174.542 174.900 -0.053 0.000 0.983 68 G CA 0.884 46.000 45.100 0.028 0.000 0.676 68 G HN 1.070 nan 8.290 nan 0.000 0.528 69 H N 0.291 119.362 119.070 0.002 0.000 2.481 69 H HA 0.541 5.096 4.556 -0.002 0.000 0.333 69 H C 0.422 175.751 175.328 0.002 0.000 1.066 69 H CA -0.505 55.544 56.048 0.002 0.000 1.209 69 H CB 1.021 30.785 29.762 0.003 0.000 1.445 69 H HN 0.238 nan 8.280 nan 0.000 0.488 70 K N 2.023 122.470 120.400 0.077 0.000 2.270 70 K HA 0.645 4.964 4.320 -0.002 0.000 0.276 70 K C -0.395 176.241 176.600 0.059 0.000 1.023 70 K CA -0.385 55.932 56.287 0.050 0.000 0.955 70 K CB 1.049 33.562 32.500 0.022 0.000 0.975 70 K HN 0.645 nan 8.250 nan 0.000 0.471 71 A N 2.913 125.760 122.820 0.044 0.000 2.569 71 A HA 0.791 5.110 4.320 -0.002 0.000 0.290 71 A C -1.526 176.075 177.584 0.028 0.000 1.136 71 A CA -0.802 51.257 52.037 0.037 0.000 0.710 71 A CB 1.391 20.412 19.000 0.035 0.000 1.303 71 A HN 0.759 nan 8.150 nan 0.000 0.413 72 I N 0.133 120.720 120.570 0.027 0.000 2.649 72 I HA 0.661 4.830 4.170 -0.002 0.000 0.289 72 I C -0.189 175.946 176.117 0.031 0.000 1.222 72 I CA 0.357 61.673 61.300 0.028 0.000 1.046 72 I CB 1.738 39.754 38.000 0.026 0.000 1.272 72 I HN 1.323 nan 8.210 nan 0.000 0.425 73 G N 3.834 112.656 108.800 0.036 0.000 2.428 73 G HA2 0.288 4.247 3.960 -0.002 0.000 0.305 73 G HA3 0.288 4.247 3.960 -0.002 0.000 0.305 73 G C -1.357 173.577 174.900 0.056 0.000 1.260 73 G CA -0.472 44.653 45.100 0.042 0.000 0.853 73 G HN 0.414 nan 8.290 nan 0.000 0.480 74 T N 0.798 115.388 114.554 0.059 0.000 2.832 74 T HA 0.511 4.860 4.350 -0.002 0.000 0.296 74 T C 0.199 174.947 174.700 0.079 0.000 0.968 74 T CA 0.197 62.345 62.100 0.080 0.000 1.107 74 T CB 0.844 69.754 68.868 0.070 0.000 0.916 74 T HN 1.467 nan 8.240 nan 0.000 0.517 75 V N 2.812 122.793 119.914 0.111 0.000 2.588 75 V HA 0.680 4.799 4.120 -0.002 0.000 0.304 75 V C -0.757 175.426 176.094 0.148 0.000 1.042 75 V CA -1.171 61.184 62.300 0.093 0.000 0.877 75 V CB 1.368 33.219 31.823 0.047 0.000 0.996 75 V HN 0.736 nan 8.190 nan 0.000 0.425 76 L N 4.829 126.114 121.223 0.102 0.000 2.289 76 L HA 0.733 5.072 4.340 -0.002 0.000 0.285 76 L C -0.506 176.411 176.870 0.079 0.000 1.049 76 L CA -0.774 54.130 54.840 0.107 0.000 0.804 76 L CB 1.778 43.878 42.059 0.069 0.000 1.195 76 L HN 0.526 nan 8.230 nan 0.000 0.428 77 V N 2.179 122.149 119.914 0.094 0.000 2.448 77 V HA 0.941 5.060 4.120 -0.002 0.000 0.295 77 V C 0.361 176.447 176.094 -0.014 0.000 1.025 77 V CA -0.231 62.087 62.300 0.031 0.000 0.859 77 V CB 1.401 33.247 31.823 0.039 0.000 0.988 77 V HN 1.011 nan 8.190 nan 0.000 0.431 78 G N 5.011 113.796 108.800 -0.025 0.000 2.340 78 G HA2 0.428 4.387 3.960 -0.002 0.000 0.299 78 G HA3 0.428 4.387 3.960 -0.002 0.000 0.299 78 G C -3.130 171.755 174.900 -0.024 0.000 1.291 78 G CA -0.523 44.558 45.100 -0.032 0.000 0.841 78 G HN 0.382 nan 8.290 nan 0.000 0.500 79 P HA 0.176 nan 4.420 nan 0.000 0.228 79 P C 0.363 177.656 177.300 -0.012 0.000 1.748 79 P CA 0.275 63.366 63.100 -0.015 0.000 0.909 79 P CB -0.212 31.483 31.700 -0.010 0.000 1.882 80 T N 2.069 116.614 114.554 -0.015 0.000 2.907 80 T HA 0.218 4.567 4.350 -0.002 0.000 0.298 80 T C -1.107 173.584 174.700 -0.016 0.000 1.017 80 T CA -1.745 60.345 62.100 -0.017 0.000 1.118 80 T CB 0.553 69.410 68.868 -0.018 0.000 0.948 80 T HN 0.079 nan 8.240 nan 0.000 0.531 81 P HA 0.103 nan 4.420 nan 0.000 0.233 81 P C 0.005 177.297 177.300 -0.014 0.000 1.167 81 P CA 0.434 63.525 63.100 -0.014 0.000 0.770 81 P CB -0.102 31.590 31.700 -0.014 0.000 0.837 82 V N -3.904 116.000 119.914 -0.016 0.000 3.012 82 V HA 0.519 4.638 4.120 -0.002 0.000 0.307 82 V C -0.920 175.165 176.094 -0.016 0.000 1.166 82 V CA -1.359 60.932 62.300 -0.015 0.000 0.974 82 V CB 1.815 33.629 31.823 -0.014 0.000 1.040 82 V HN -0.223 nan 8.190 nan 0.000 0.428 83 N N 2.846 121.537 118.700 -0.015 0.000 2.497 83 N HA 0.543 5.282 4.740 -0.002 0.000 0.271 83 N C -0.808 174.694 175.510 -0.014 0.000 1.142 83 N CA 0.172 53.213 53.050 -0.015 0.000 0.965 83 N CB 1.481 39.959 38.487 -0.015 0.000 1.077 83 N HN 0.754 nan 8.380 nan 0.000 0.462 84 I N 3.408 123.970 120.570 -0.013 0.000 2.410 84 I HA 0.255 4.424 4.170 -0.002 0.000 0.286 84 I C -0.290 175.821 176.117 -0.010 0.000 1.009 84 I CA -0.694 60.598 61.300 -0.013 0.000 1.111 84 I CB 1.547 39.537 38.000 -0.016 0.000 1.262 84 I HN 0.169 nan 8.210 nan 0.000 0.443 85 I N 5.812 126.376 120.570 -0.010 0.000 2.301 85 I HA 0.317 4.485 4.170 -0.002 0.000 0.292 85 I C 0.962 177.074 176.117 -0.009 0.000 1.046 85 I CA 0.100 61.395 61.300 -0.008 0.000 1.282 85 I CB 0.387 38.382 38.000 -0.009 0.000 1.409 85 I HN 0.583 nan 8.210 nan 0.000 0.484 86 G N 5.760 114.558 108.800 -0.005 0.000 2.535 86 G HA2 0.359 4.317 3.960 -0.002 0.000 0.303 86 G HA3 0.359 4.317 3.960 -0.002 0.000 0.303 86 G C 0.896 175.794 174.900 -0.003 0.000 1.237 86 G CA -0.551 44.546 45.100 -0.005 0.000 0.986 86 G HN 0.571 nan 8.290 nan 0.000 0.494 87 R N 0.110 120.608 120.500 -0.002 0.000 2.152 87 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 87 R C 2.404 178.705 176.300 0.003 0.000 1.117 87 R CA 1.355 57.454 56.100 -0.001 0.000 0.981 87 R CB -0.145 30.155 30.300 -0.000 0.000 0.870 87 R HN 0.717 nan 8.270 nan 0.000 0.451 88 N N 1.335 120.039 118.700 0.008 0.000 2.205 88 N HA -0.202 4.537 4.740 -0.002 0.000 0.186 88 N C 1.517 177.034 175.510 0.012 0.000 1.015 88 N CA 1.530 54.587 53.050 0.013 0.000 0.862 88 N CB -0.280 38.218 38.487 0.019 0.000 0.986 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.275 120.953 121.223 0.009 0.000 2.357 89 L HA 0.209 4.548 4.340 -0.002 0.000 0.211 89 L C 2.480 179.349 176.870 -0.002 0.000 1.075 89 L CA 0.017 54.862 54.840 0.008 0.000 0.830 89 L CB -0.232 41.832 42.059 0.009 0.000 0.996 89 L HN -0.021 nan 8.230 nan 0.000 0.467 90 L N 0.398 121.616 121.223 -0.009 0.000 2.079 90 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 90 L C 2.857 179.715 176.870 -0.020 0.000 1.081 90 L CA 2.020 56.847 54.840 -0.022 0.000 0.752 90 L CB -1.056 40.991 42.059 -0.021 0.000 0.896 90 L HN 0.464 nan 8.230 nan 0.000 0.433 91 T N -3.427 111.122 114.554 -0.008 0.000 2.788 91 T HA -0.228 4.121 4.350 -0.002 0.000 0.268 91 T C 1.760 176.461 174.700 0.000 0.000 1.044 91 T CA 1.037 63.134 62.100 -0.004 0.000 1.139 91 T CB -0.290 68.579 68.868 0.002 0.000 0.867 91 T HN 0.390 nan 8.240 nan 0.000 0.454 92 Q N 0.943 120.747 119.800 0.006 0.000 2.167 92 Q HA 0.100 4.439 4.340 -0.002 0.000 0.202 92 Q C 2.313 178.328 176.000 0.026 0.000 0.970 92 Q CA 1.347 57.160 55.803 0.018 0.000 0.855 92 Q CB -0.423 28.328 28.738 0.023 0.000 0.911 92 Q HN 0.861 nan 8.270 nan 0.000 0.438 93 I N -4.116 116.456 120.570 0.004 0.000 3.875 93 I HA 0.374 4.543 4.170 -0.002 0.000 0.329 93 I C 0.793 176.871 176.117 -0.065 0.000 1.295 93 I CA 0.448 61.737 61.300 -0.018 0.000 1.129 93 I CB 0.053 37.996 38.000 -0.096 0.000 1.008 93 I HN 0.129 nan 8.210 nan 0.000 0.413 94 G N 1.399 110.181 108.800 -0.030 0.000 2.160 94 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.244 94 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.244 94 G C 0.220 175.091 174.900 -0.048 0.000 1.022 94 G CA 0.077 45.161 45.100 -0.025 0.000 0.741 94 G HN 0.592 nan 8.290 nan 0.000 0.508 95 C N 2.038 121.303 119.300 -0.059 0.000 2.585 95 C HA 0.775 5.234 4.460 -0.002 0.000 0.406 95 C C 1.212 176.184 174.990 -0.030 0.000 1.312 95 C CA 0.779 59.763 59.018 -0.057 0.000 1.924 95 C CB -0.473 27.230 27.740 -0.062 0.000 2.578 95 C HN 1.043 nan 8.230 nan 0.000 0.580 96 T N 4.682 119.222 114.554 -0.023 0.000 2.906 96 T HA 0.625 4.974 4.350 -0.002 0.000 0.295 96 T C -0.790 173.911 174.700 0.003 0.000 1.075 96 T CA -0.818 61.277 62.100 -0.010 0.000 1.005 96 T CB 1.017 69.878 68.868 -0.013 0.000 1.136 96 T HN 0.598 nan 8.240 nan 0.000 0.498 97 L N 1.763 123.001 121.223 0.025 0.000 2.325 97 L HA 0.597 4.936 4.340 -0.002 0.000 0.279 97 L C -0.499 176.417 176.870 0.076 0.000 1.054 97 L CA -0.848 54.032 54.840 0.067 0.000 0.804 97 L CB 1.158 43.284 42.059 0.112 0.000 1.200 97 L HN 0.752 nan 8.230 nan 0.000 0.436 98 N N 2.782 121.550 118.700 0.113 0.000 2.336 98 N HA 0.699 5.438 4.740 -0.002 0.000 0.290 98 N C -1.235 174.392 175.510 0.194 0.000 1.058 98 N CA -0.504 52.578 53.050 0.055 0.000 0.865 98 N CB 1.967 40.459 38.487 0.008 0.000 1.581 98 N HN 0.397 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574