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 3k4v_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.318 177.300 0.030 0.000 1.155 1 P CA 0.000 63.121 63.100 0.036 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 1.334 121.152 119.800 0.031 0.000 2.222 2 Q HA 0.651 5.005 4.340 0.024 0.000 0.252 2 Q C -0.081 175.936 176.000 0.028 0.000 0.926 2 Q CA -0.712 55.107 55.803 0.028 0.000 0.899 2 Q CB 2.172 30.931 28.738 0.035 0.000 1.250 2 Q HN 0.422 nan 8.270 nan 0.000 0.441 3 I N 2.678 123.257 120.570 0.016 0.000 2.330 3 I HA 0.201 4.386 4.170 0.024 0.000 0.289 3 I C 0.423 176.547 176.117 0.012 0.000 1.001 3 I CA -0.490 60.819 61.300 0.014 0.000 1.193 3 I CB 1.194 39.191 38.000 -0.005 0.000 1.345 3 I HN 0.735 nan 8.210 nan 0.000 0.461 4 T N 3.958 118.537 114.554 0.041 0.000 2.788 4 T HA 0.494 4.858 4.350 0.024 0.000 0.280 4 T C 0.480 175.150 174.700 -0.050 0.000 0.984 4 T CA -0.562 61.553 62.100 0.025 0.000 0.972 4 T CB 1.600 70.583 68.868 0.192 0.000 1.039 4 T HN 0.492 nan 8.240 nan 0.000 0.530 5 L N -0.615 120.465 121.223 -0.238 0.000 3.168 5 L HA 0.338 4.692 4.340 0.024 0.000 0.277 5 L C 0.985 177.657 176.870 -0.329 0.000 1.245 5 L CA -0.564 54.121 54.840 -0.258 0.000 1.035 5 L CB -0.078 41.813 42.059 -0.281 0.000 1.399 5 L HN 0.759 nan 8.230 nan 0.000 0.580 6 W N 0.693 121.990 121.300 -0.006 0.000 2.425 6 W HA -0.046 4.629 4.660 0.026 0.000 0.277 6 W C 1.070 177.585 176.519 -0.007 0.000 1.231 6 W CA 0.304 57.645 57.345 -0.007 0.000 1.248 6 W CB 0.199 29.655 29.460 -0.006 0.000 1.117 6 W HN -0.090 nan 8.180 nan 0.000 0.568 7 K N 0.167 120.670 120.400 0.173 0.000 2.350 7 K HA 0.367 4.702 4.320 0.024 0.000 0.241 7 K C -0.264 176.359 176.600 0.038 0.000 0.994 7 K CA -1.317 55.028 56.287 0.097 0.000 0.839 7 K CB 0.893 33.448 32.500 0.092 0.000 1.244 7 K HN -0.179 nan 8.250 nan 0.000 0.443 8 R N 2.010 122.524 120.500 0.022 0.000 2.538 8 R HA 0.041 4.396 4.340 0.024 0.000 0.282 8 R C -1.776 174.525 176.300 0.002 0.000 1.009 8 R CA -0.971 55.130 56.100 0.002 0.000 1.063 8 R CB -0.134 30.166 30.300 -0.000 0.000 0.945 8 R HN 0.250 nan 8.270 nan 0.000 0.414 9 P HA 0.029 nan 4.420 nan 0.000 0.241 9 P C -0.690 176.603 177.300 -0.012 0.000 1.760 9 P CA 0.259 63.352 63.100 -0.012 0.000 1.081 9 P CB 0.061 31.746 31.700 -0.024 0.000 1.975 10 L N 2.572 123.792 121.223 -0.004 0.000 2.326 10 L HA 0.449 4.803 4.340 0.024 0.000 0.278 10 L C 0.919 177.787 176.870 -0.004 0.000 1.092 10 L CA -0.707 54.130 54.840 -0.005 0.000 0.810 10 L CB 1.374 43.432 42.059 -0.001 0.000 1.153 10 L HN 0.101 nan 8.230 nan 0.000 0.439 11 V N -0.825 119.085 119.914 -0.007 0.000 3.130 11 V HA 0.594 4.728 4.120 0.024 0.000 0.310 11 V C -0.126 175.967 176.094 -0.001 0.000 1.158 11 V CA -0.701 61.596 62.300 -0.004 0.000 1.029 11 V CB 1.873 33.690 31.823 -0.011 0.000 1.057 11 V HN 0.634 nan 8.190 nan 0.000 0.436 12 T N 3.986 118.543 114.554 0.005 0.000 2.856 12 T HA 0.678 5.043 4.350 0.024 0.000 0.292 12 T C 0.016 174.720 174.700 0.007 0.000 0.980 12 T CA 0.122 62.225 62.100 0.005 0.000 1.091 12 T CB 0.518 69.392 68.868 0.009 0.000 0.936 12 T HN 0.936 nan 8.240 nan 0.000 0.503 13 I N -0.351 120.220 120.570 0.001 0.000 2.957 13 I HA 0.764 4.949 4.170 0.024 0.000 0.310 13 I C -0.683 175.433 176.117 -0.003 0.000 1.063 13 I CA -1.278 60.023 61.300 0.001 0.000 1.033 13 I CB 2.260 40.256 38.000 -0.007 0.000 1.230 13 I HN 0.376 nan 8.210 nan 0.000 0.447 14 K N 4.789 125.188 120.400 -0.002 0.000 2.463 14 K HA 0.687 5.021 4.320 0.024 0.000 0.255 14 K C -1.981 174.610 176.600 -0.015 0.000 0.942 14 K CA -0.655 55.627 56.287 -0.008 0.000 0.814 14 K CB 2.334 34.832 32.500 -0.003 0.000 1.122 14 K HN 0.851 nan 8.250 nan 0.000 0.425 15 I N 2.454 123.008 120.570 -0.027 0.000 2.656 15 I HA 0.369 4.553 4.170 0.024 0.000 0.292 15 I C 0.480 176.567 176.117 -0.050 0.000 1.144 15 I CA 0.173 61.449 61.300 -0.040 0.000 1.038 15 I CB 1.905 39.873 38.000 -0.052 0.000 1.244 15 I HN 0.894 nan 8.210 nan 0.000 0.420 16 G N 4.306 113.074 108.800 -0.054 0.000 2.180 16 G HA2 -0.175 3.799 3.960 0.024 0.000 0.263 16 G HA3 -0.175 3.799 3.960 0.024 0.000 0.263 16 G C 1.111 175.990 174.900 -0.035 0.000 0.989 16 G CA 0.560 45.628 45.100 -0.054 0.000 0.692 16 G HN 2.156 nan 8.290 nan 0.000 0.526 17 G N -1.767 107.018 108.800 -0.026 0.000 2.179 17 G HA2 -0.259 3.715 3.960 0.024 0.000 0.260 17 G HA3 -0.259 3.715 3.960 0.024 0.000 0.260 17 G C 0.154 175.044 174.900 -0.018 0.000 0.977 17 G CA 1.209 46.298 45.100 -0.018 0.000 0.641 17 G HN 1.164 nan 8.290 nan 0.000 0.533 18 Q N -0.426 119.360 119.800 -0.023 0.000 2.274 18 Q HA 0.690 5.044 4.340 0.024 0.000 0.260 18 Q C 0.104 176.093 176.000 -0.019 0.000 0.974 18 Q CA -0.792 54.998 55.803 -0.022 0.000 0.876 18 Q CB 1.175 29.895 28.738 -0.029 0.000 1.297 18 Q HN 0.346 nan 8.270 nan 0.000 0.446 19 L N 3.374 124.588 121.223 -0.014 0.000 2.305 19 L HA 0.430 4.785 4.340 0.024 0.000 0.281 19 L C -0.137 176.725 176.870 -0.014 0.000 1.085 19 L CA 0.111 54.944 54.840 -0.011 0.000 0.813 19 L CB 0.662 42.717 42.059 -0.007 0.000 1.157 19 L HN 0.480 nan 8.230 nan 0.000 0.436 20 K N 2.202 122.594 120.400 -0.013 0.000 2.469 20 K HA 0.469 4.803 4.320 0.024 0.000 0.268 20 K C -1.274 175.319 176.600 -0.011 0.000 1.027 20 K CA -0.931 55.347 56.287 -0.015 0.000 0.893 20 K CB 2.570 35.057 32.500 -0.022 0.000 1.460 20 K HN 0.424 nan 8.250 nan 0.000 0.449 21 E N 0.421 120.614 120.200 -0.012 0.000 2.191 21 E HA 0.644 5.008 4.350 0.024 0.000 0.274 21 E C -1.666 174.926 176.600 -0.013 0.000 0.948 21 E CA -0.663 55.731 56.400 -0.010 0.000 0.802 21 E CB 1.655 31.351 29.700 -0.008 0.000 1.137 21 E HN 0.628 nan 8.360 nan 0.000 0.397 22 A N 3.303 126.115 122.820 -0.013 0.000 2.594 22 A HA 0.531 4.865 4.320 0.024 0.000 0.291 22 A C -1.935 175.639 177.584 -0.017 0.000 1.105 22 A CA -0.770 51.257 52.037 -0.016 0.000 0.694 22 A CB 1.297 20.286 19.000 -0.018 0.000 1.291 22 A HN 0.533 nan 8.150 nan 0.000 0.410 23 L N 1.050 122.261 121.223 -0.020 0.000 2.275 23 L HA 0.572 4.926 4.340 0.024 0.000 0.288 23 L C -0.747 176.107 176.870 -0.026 0.000 1.046 23 L CA -0.283 54.544 54.840 -0.021 0.000 0.805 23 L CB 0.693 42.739 42.059 -0.021 0.000 1.193 23 L HN 0.572 nan 8.230 nan 0.000 0.426 24 L N 5.070 126.276 121.223 -0.029 0.000 2.369 24 L HA 0.274 4.628 4.340 0.024 0.000 0.279 24 L C -0.386 176.465 176.870 -0.032 0.000 1.108 24 L CA 0.057 54.877 54.840 -0.034 0.000 0.852 24 L CB 0.317 42.351 42.059 -0.042 0.000 1.169 24 L HN 0.581 nan 8.230 nan 0.000 0.452 25 D N 1.774 122.155 120.400 -0.031 0.000 2.375 25 D HA 0.099 4.753 4.640 0.024 0.000 0.259 25 D C 1.118 177.402 176.300 -0.026 0.000 1.235 25 D CA -0.342 53.641 54.000 -0.029 0.000 0.924 25 D CB 1.314 42.097 40.800 -0.029 0.000 1.143 25 D HN 0.580 nan 8.370 nan 0.000 0.529 26 T N -0.609 113.930 114.554 -0.024 0.000 3.035 26 T HA 0.031 4.395 4.350 0.024 0.000 0.268 26 T C 1.643 176.333 174.700 -0.017 0.000 1.109 26 T CA 0.659 62.747 62.100 -0.019 0.000 1.119 26 T CB 0.116 68.976 68.868 -0.013 0.000 0.900 26 T HN 0.275 nan 8.240 nan 0.000 0.503 27 G N 0.521 109.309 108.800 -0.020 0.000 3.088 27 G HA2 0.534 4.508 3.960 0.024 0.000 0.212 27 G HA3 0.534 4.508 3.960 0.024 0.000 0.212 27 G C 0.330 175.214 174.900 -0.026 0.000 1.173 27 G CA -0.012 45.075 45.100 -0.021 0.000 0.779 27 G HN 0.809 nan 8.290 nan 0.000 0.540 28 A N 0.128 122.932 122.820 -0.026 0.000 2.318 28 A HA 0.567 4.901 4.320 0.024 0.000 0.324 28 A C 0.520 178.092 177.584 -0.021 0.000 1.170 28 A CA -0.514 51.506 52.037 -0.029 0.000 0.810 28 A CB 1.115 20.096 19.000 -0.031 0.000 1.198 28 A HN 0.022 nan 8.150 nan 0.000 0.484 29 D N 0.696 121.084 120.400 -0.019 0.000 2.183 29 D HA -0.012 4.642 4.640 0.024 0.000 0.203 29 D C -0.057 176.240 176.300 -0.005 0.000 0.969 29 D CA 1.502 55.496 54.000 -0.009 0.000 0.842 29 D CB 0.274 41.071 40.800 -0.004 0.000 0.957 29 D HN 0.623 nan 8.370 nan 0.000 0.484 30 D N -0.593 119.802 120.400 -0.008 0.000 2.423 30 D HA 0.256 4.911 4.640 0.024 0.000 0.235 30 D C -0.384 175.913 176.300 -0.005 0.000 1.011 30 D CA -0.333 53.667 54.000 -0.000 0.000 0.963 30 D CB 1.756 42.558 40.800 0.004 0.000 1.349 30 D HN -0.262 nan 8.370 nan 0.000 0.508 31 T N 0.652 115.208 114.554 0.003 0.000 2.767 31 T HA 0.442 4.806 4.350 0.024 0.000 0.288 31 T C -0.120 174.582 174.700 0.002 0.000 0.963 31 T CA -0.470 61.630 62.100 -0.001 0.000 1.019 31 T CB 0.866 69.736 68.868 0.003 0.000 0.923 31 T HN 0.052 nan 8.240 nan 0.000 0.468 32 V N 5.389 125.298 119.914 -0.008 0.000 2.531 32 V HA 0.531 4.665 4.120 0.024 0.000 0.301 32 V C -0.605 175.479 176.094 -0.018 0.000 1.034 32 V CA -0.950 61.345 62.300 -0.010 0.000 0.865 32 V CB 1.673 33.486 31.823 -0.017 0.000 0.995 32 V HN 0.717 nan 8.190 nan 0.000 0.424 33 I N 3.315 123.873 120.570 -0.020 0.000 2.569 33 I HA 0.435 4.619 4.170 0.024 0.000 0.296 33 I C 0.620 176.716 176.117 -0.035 0.000 1.028 33 I CA -0.661 60.620 61.300 -0.032 0.000 1.082 33 I CB 2.139 40.113 38.000 -0.044 0.000 1.264 33 I HN 0.868 nan 8.210 nan 0.000 0.429 34 E N 3.213 123.391 120.200 -0.036 0.000 2.442 34 E HA -0.040 4.324 4.350 0.024 0.000 0.260 34 E C -0.308 176.264 176.600 -0.047 0.000 1.148 34 E CA -0.486 55.892 56.400 -0.036 0.000 0.976 34 E CB 0.624 30.305 29.700 -0.032 0.000 0.967 34 E HN 0.343 nan 8.360 nan 0.000 0.454 35 E N 1.407 121.580 120.200 -0.046 0.000 2.652 35 E HA -0.028 4.336 4.350 0.024 0.000 0.255 35 E C -0.368 176.196 176.600 -0.060 0.000 0.952 35 E CA 0.799 57.166 56.400 -0.056 0.000 0.947 35 E CB 0.029 29.700 29.700 -0.047 0.000 0.912 35 E HN 0.548 nan 8.360 nan 0.000 0.489 36 M N 0.822 120.376 119.600 -0.077 0.000 2.603 36 M HA 0.433 4.927 4.480 0.024 0.000 0.275 36 M C -1.075 175.167 176.300 -0.096 0.000 1.226 36 M CA -0.778 54.474 55.300 -0.080 0.000 0.870 36 M CB 1.679 34.225 32.600 -0.090 0.000 1.716 36 M HN 0.056 nan 8.290 nan 0.000 0.482 37 S N 2.281 117.936 115.700 -0.075 0.000 2.455 37 S HA 0.575 5.059 4.470 0.024 0.000 0.278 37 S C -0.794 173.741 174.600 -0.109 0.000 1.216 37 S CA -0.543 57.618 58.200 -0.064 0.000 1.055 37 S CB 0.310 63.493 63.200 -0.029 0.000 0.939 37 S HN 0.496 nan 8.310 nan 0.000 0.494 38 L N 6.528 127.651 121.223 -0.167 0.000 2.349 38 L HA 0.556 4.910 4.340 0.024 0.000 0.278 38 L C -2.386 174.417 176.870 -0.112 0.000 0.996 38 L CA -1.999 52.673 54.840 -0.281 0.000 0.825 38 L CB 1.106 42.731 42.059 -0.724 0.000 1.243 38 L HN 0.337 nan 8.230 nan 0.000 0.412 39 P HA 0.613 nan 4.420 nan 0.000 0.272 39 P C -0.270 177.137 177.300 0.178 0.000 1.223 39 P CA -0.029 63.123 63.100 0.088 0.000 0.784 39 P CB 0.964 32.695 31.700 0.052 0.000 0.923 40 G N 0.231 109.193 108.800 0.271 0.000 2.357 40 G HA2 -0.001 3.973 3.960 0.024 0.000 0.643 40 G HA3 -0.001 3.973 3.960 0.024 0.000 0.643 40 G C -1.223 173.896 174.900 0.365 0.000 1.358 40 G CA -1.076 44.213 45.100 0.315 0.000 0.986 40 G HN 0.571 nan 8.290 nan 0.000 0.620 41 R N -0.077 120.542 120.500 0.197 0.000 2.539 41 R HA 0.595 4.949 4.340 0.024 0.000 0.275 41 R C 0.272 176.560 176.300 -0.021 0.000 1.077 41 R CA 0.106 56.222 56.100 0.026 0.000 1.097 41 R CB 0.662 30.933 30.300 -0.047 0.000 1.018 41 R HN 0.684 nan 8.270 nan 0.000 0.483 42 W N 1.120 122.232 121.300 -0.314 0.000 3.038 42 W HA 0.512 5.185 4.660 0.021 0.000 0.347 42 W C -1.470 174.890 176.519 -0.265 0.000 1.219 42 W CA -1.076 55.968 57.345 -0.501 0.000 1.142 42 W CB 0.693 29.507 29.460 -1.076 0.000 1.484 42 W HN 0.489 nan 8.180 nan 0.000 0.586 43 K N 0.757 121.218 120.400 0.101 0.000 2.508 43 K HA 0.579 4.914 4.320 0.024 0.000 0.260 43 K C -3.002 173.747 176.600 0.249 0.000 0.949 43 K CA -1.796 54.515 56.287 0.041 0.000 0.834 43 K CB 2.648 35.127 32.500 -0.035 0.000 1.365 43 K HN 0.008 nan 8.250 nan 0.000 0.437 44 P HA 0.238 nan 4.420 nan 0.000 0.279 44 P C -1.185 176.185 177.300 0.117 0.000 1.239 44 P CA -0.358 62.868 63.100 0.209 0.000 0.789 44 P CB 0.850 32.656 31.700 0.177 0.000 0.933 45 K N 2.223 122.687 120.400 0.106 0.000 2.532 45 K HA 0.531 4.866 4.320 0.024 0.000 0.265 45 K C -0.364 176.296 176.600 0.100 0.000 0.948 45 K CA -0.780 55.561 56.287 0.090 0.000 0.842 45 K CB 1.826 34.376 32.500 0.084 0.000 1.392 45 K HN 0.429 nan 8.250 nan 0.000 0.436 46 M N 2.832 122.505 119.600 0.123 0.000 2.300 46 M HA 0.544 5.038 4.480 0.024 0.000 0.348 46 M C 0.183 176.632 176.300 0.250 0.000 1.151 46 M CA -0.805 54.613 55.300 0.196 0.000 1.046 46 M CB 0.466 33.192 32.600 0.209 0.000 1.647 46 M HN 0.589 nan 8.290 nan 0.000 0.451 47 I N -0.696 119.994 120.570 0.200 0.000 2.934 47 I HA 1.033 5.217 4.170 0.024 0.000 0.306 47 I C -0.064 175.832 176.117 -0.368 0.000 1.110 47 I CA -0.795 60.524 61.300 0.032 0.000 1.019 47 I CB 2.445 40.434 38.000 -0.019 0.000 1.227 47 I HN 0.618 nan 8.210 nan 0.000 0.434 48 G N 0.866 109.180 108.800 -0.811 0.000 2.537 48 G HA2 0.862 4.837 3.960 0.024 0.000 0.308 48 G HA3 0.862 4.837 3.960 0.024 0.000 0.308 48 G C -0.816 173.703 174.900 -0.635 0.000 1.237 48 G CA -0.540 43.657 45.100 -1.505 0.000 0.968 48 G HN 1.160 nan 8.290 nan 0.000 0.481 49 G N -1.243 107.263 108.800 -0.489 0.000 2.588 49 G HA2 0.328 4.302 3.960 0.024 0.000 0.281 49 G HA3 0.328 4.302 3.960 0.024 0.000 0.281 49 G C 0.482 175.290 174.900 -0.153 0.000 1.223 49 G CA -0.411 44.547 45.100 -0.236 0.000 0.871 49 G HN 0.620 nan 8.290 nan 0.000 0.492 50 I N 1.013 121.529 120.570 -0.090 0.000 2.916 50 I HA 0.065 4.249 4.170 0.024 0.000 0.267 50 I C 1.864 177.964 176.117 -0.029 0.000 1.263 50 I CA 1.555 62.826 61.300 -0.049 0.000 1.471 50 I CB 0.112 38.090 38.000 -0.036 0.000 1.089 50 I HN 0.511 nan 8.210 nan 0.000 0.468 51 G N -0.371 108.409 108.800 -0.034 0.000 3.441 51 G HA2 0.501 4.475 3.960 0.024 0.000 0.263 51 G HA3 0.501 4.475 3.960 0.024 0.000 0.263 51 G C 0.391 175.305 174.900 0.023 0.000 1.014 51 G CA 0.399 45.496 45.100 -0.004 0.000 0.833 51 G HN 0.535 nan 8.290 nan 0.000 0.514 52 G N -0.442 108.372 108.800 0.024 0.000 2.306 52 G HA2 0.176 4.150 3.960 0.024 0.000 0.262 52 G HA3 0.176 4.150 3.960 0.024 0.000 0.262 52 G C -1.400 173.521 174.900 0.036 0.000 1.263 52 G CA -1.022 44.164 45.100 0.143 0.000 1.088 52 G HN 0.276 nan 8.290 nan 0.000 0.489 53 F N 0.697 120.649 119.950 0.003 0.000 2.522 53 F HA 0.815 5.343 4.527 0.002 0.000 0.324 53 F C 0.861 176.663 175.800 0.004 0.000 1.077 53 F CA -0.537 57.466 58.000 0.004 0.000 0.944 53 F CB 1.982 40.985 39.000 0.006 0.000 1.175 53 F HN 0.647 nan 8.300 nan 0.000 0.468 54 I N -0.479 120.170 120.570 0.132 0.000 2.785 54 I HA 0.611 4.795 4.170 0.024 0.000 0.302 54 I C -1.147 175.030 176.117 0.099 0.000 1.069 54 I CA -1.121 60.231 61.300 0.087 0.000 1.045 54 I CB 2.223 40.237 38.000 0.024 0.000 1.236 54 I HN 0.440 nan 8.210 nan 0.000 0.429 55 K N 3.834 124.278 120.400 0.073 0.000 2.172 55 K HA 0.666 5.000 4.320 0.024 0.000 0.276 55 K C -0.696 175.925 176.600 0.035 0.000 1.013 55 K CA -0.574 55.753 56.287 0.066 0.000 0.913 55 K CB 1.485 34.020 32.500 0.059 0.000 1.055 55 K HN 0.646 nan 8.250 nan 0.000 0.461 56 V N 0.427 120.363 119.914 0.038 0.000 3.141 56 V HA 0.621 4.755 4.120 0.024 0.000 0.312 56 V C -0.987 175.108 176.094 0.000 0.000 1.157 56 V CA -1.270 61.035 62.300 0.009 0.000 1.041 56 V CB 1.847 33.685 31.823 0.025 0.000 1.071 56 V HN 0.729 nan 8.190 nan 0.000 0.441 57 R N 1.476 121.940 120.500 -0.059 0.000 2.255 57 R HA 0.466 4.820 4.340 0.024 0.000 0.326 57 R C -0.598 175.718 176.300 0.027 0.000 0.986 57 R CA -0.399 55.631 56.100 -0.116 0.000 0.847 57 R CB 1.637 31.587 30.300 -0.582 0.000 1.111 57 R HN 0.883 nan 8.270 nan 0.000 0.452 58 Q N 3.511 123.354 119.800 0.071 0.000 2.322 58 Q HA 0.173 4.527 4.340 0.024 0.000 0.256 58 Q C -1.415 174.617 176.000 0.053 0.000 0.960 58 Q CA -0.386 55.475 55.803 0.096 0.000 0.934 58 Q CB 0.645 29.435 28.738 0.087 0.000 1.200 58 Q HN 0.500 nan 8.270 nan 0.000 0.435 59 Y N 2.599 122.967 120.300 0.114 0.000 2.331 59 Y HA 0.297 4.861 4.550 0.023 0.000 0.338 59 Y C -0.244 175.702 175.900 0.077 0.000 0.992 59 Y CA -0.817 57.356 58.100 0.121 0.000 1.121 59 Y CB 1.433 39.948 38.460 0.092 0.000 1.184 59 Y HN 0.607 nan 8.280 nan 0.000 0.469 60 D N 1.768 122.286 120.400 0.196 0.000 2.229 60 D HA 0.156 4.810 4.640 0.024 0.000 0.249 60 D C -0.128 176.242 176.300 0.117 0.000 1.027 60 D CA -0.318 53.757 54.000 0.125 0.000 0.923 60 D CB 1.232 42.081 40.800 0.080 0.000 1.174 60 D HN 0.589 nan 8.370 nan 0.000 0.443 61 Q N 0.019 119.868 119.800 0.081 0.000 2.468 61 Q HA -0.170 4.184 4.340 0.024 0.000 0.289 61 Q C -0.857 175.182 176.000 0.065 0.000 1.299 61 Q CA 0.233 56.074 55.803 0.063 0.000 0.838 61 Q CB -0.544 28.228 28.738 0.056 0.000 1.195 61 Q HN 0.348 nan 8.270 nan 0.000 0.456 62 I N 1.389 121.997 120.570 0.064 0.000 2.365 62 I HA 0.256 4.440 4.170 0.024 0.000 0.291 62 I C 0.932 177.061 176.117 0.020 0.000 1.004 62 I CA -0.417 60.907 61.300 0.039 0.000 1.311 62 I CB 1.021 39.036 38.000 0.024 0.000 1.401 62 I HN 0.186 nan 8.210 nan 0.000 0.491 63 I N 7.204 127.780 120.570 0.012 0.000 2.452 63 I HA 0.239 4.423 4.170 0.024 0.000 0.287 63 I C 0.152 176.269 176.117 0.000 0.000 1.079 63 I CA 0.271 61.576 61.300 0.009 0.000 1.387 63 I CB 0.613 38.618 38.000 0.007 0.000 1.404 63 I HN 0.442 nan 8.210 nan 0.000 0.522 64 I N 6.291 126.865 120.570 0.006 0.000 2.656 64 I HA 0.360 4.544 4.170 0.024 0.000 0.292 64 I C -0.905 175.220 176.117 0.014 0.000 1.144 64 I CA -0.436 60.865 61.300 0.002 0.000 1.038 64 I CB 2.154 40.153 38.000 -0.002 0.000 1.244 64 I HN 0.596 nan 8.210 nan 0.000 0.420 65 E N 7.177 127.386 120.200 0.015 0.000 2.166 65 E HA 0.546 4.911 4.350 0.024 0.000 0.275 65 E C -1.494 175.128 176.600 0.036 0.000 0.941 65 E CA -0.712 55.706 56.400 0.031 0.000 0.784 65 E CB 1.560 31.274 29.700 0.024 0.000 1.115 65 E HN 0.536 nan 8.360 nan 0.000 0.399 66 I N 3.714 124.321 120.570 0.061 0.000 2.411 66 I HA 0.314 4.498 4.170 0.024 0.000 0.284 66 I C 0.159 176.323 176.117 0.078 0.000 1.012 66 I CA -0.368 60.956 61.300 0.040 0.000 1.119 66 I CB 1.776 39.779 38.000 0.005 0.000 1.261 66 I HN 0.777 nan 8.210 nan 0.000 0.448 67 A N 4.878 127.736 122.820 0.064 0.000 2.640 67 A HA -0.066 4.268 4.320 0.024 0.000 0.300 67 A C 1.521 179.243 177.584 0.230 0.000 1.499 67 A CA 1.018 53.116 52.037 0.103 0.000 0.759 67 A CB -1.828 17.202 19.000 0.050 0.000 1.048 67 A HN 1.879 nan 8.150 nan 0.000 0.450 68 G N -2.346 106.541 108.800 0.146 0.000 2.179 68 G HA2 -0.240 3.734 3.960 0.024 0.000 0.260 68 G HA3 -0.240 3.734 3.960 0.024 0.000 0.260 68 G C -0.069 174.852 174.900 0.036 0.000 0.977 68 G CA 1.045 46.194 45.100 0.081 0.000 0.641 68 G HN 1.728 nan 8.290 nan 0.000 0.533 69 H N 0.553 119.623 119.070 -0.001 0.000 2.458 69 H HA 0.613 5.184 4.556 0.024 0.000 0.330 69 H C 0.378 175.706 175.328 -0.001 0.000 1.111 69 H CA -0.318 55.729 56.048 -0.001 0.000 1.245 69 H CB 1.032 30.794 29.762 -0.001 0.000 1.456 69 H HN 0.208 nan 8.280 nan 0.000 0.488 70 K N 1.835 122.284 120.400 0.082 0.000 2.172 70 K HA 0.739 5.073 4.320 0.024 0.000 0.276 70 K C -0.635 175.997 176.600 0.054 0.000 1.013 70 K CA -0.715 55.602 56.287 0.049 0.000 0.913 70 K CB 1.667 34.177 32.500 0.018 0.000 1.055 70 K HN 0.652 nan 8.250 nan 0.000 0.461 71 A N 3.272 126.116 122.820 0.040 0.000 2.515 71 A HA 0.771 5.105 4.320 0.024 0.000 0.296 71 A C -1.106 176.493 177.584 0.025 0.000 1.094 71 A CA -0.850 51.206 52.037 0.033 0.000 0.718 71 A CB 1.101 20.119 19.000 0.031 0.000 1.307 71 A HN 0.692 nan 8.150 nan 0.000 0.408 72 I N 1.078 121.662 120.570 0.024 0.000 2.529 72 I HA 0.627 4.811 4.170 0.024 0.000 0.284 72 I C 0.353 176.487 176.117 0.028 0.000 1.088 72 I CA -0.125 61.189 61.300 0.025 0.000 1.062 72 I CB 1.934 39.948 38.000 0.023 0.000 1.218 72 I HN 1.011 nan 8.210 nan 0.000 0.442 73 G N 3.277 112.096 108.800 0.033 0.000 2.500 73 G HA2 0.368 4.343 3.960 0.024 0.000 0.299 73 G HA3 0.368 4.343 3.960 0.024 0.000 0.299 73 G C -1.282 173.649 174.900 0.051 0.000 1.242 73 G CA -0.407 44.715 45.100 0.038 0.000 0.859 73 G HN 0.263 nan 8.290 nan 0.000 0.481 74 T N 0.496 115.082 114.554 0.053 0.000 2.832 74 T HA 0.529 4.893 4.350 0.024 0.000 0.296 74 T C -0.332 174.410 174.700 0.070 0.000 0.968 74 T CA 0.012 62.157 62.100 0.074 0.000 1.107 74 T CB 1.298 70.205 68.868 0.065 0.000 0.916 74 T HN 0.509 nan 8.240 nan 0.000 0.517 75 V N 5.329 125.303 119.914 0.101 0.000 2.444 75 V HA 0.406 4.540 4.120 0.024 0.000 0.294 75 V C -0.215 175.959 176.094 0.134 0.000 1.022 75 V CA -0.892 61.456 62.300 0.078 0.000 0.850 75 V CB 1.566 33.406 31.823 0.028 0.000 0.992 75 V HN 0.725 nan 8.190 nan 0.000 0.426 76 L N 5.232 126.508 121.223 0.088 0.000 2.275 76 L HA 0.596 4.951 4.340 0.024 0.000 0.288 76 L C -0.450 176.460 176.870 0.067 0.000 1.046 76 L CA -0.669 54.229 54.840 0.096 0.000 0.805 76 L CB 1.593 43.686 42.059 0.055 0.000 1.193 76 L HN 0.330 nan 8.230 nan 0.000 0.426 77 V N 2.716 122.683 119.914 0.089 0.000 2.370 77 V HA 0.895 5.029 4.120 0.024 0.000 0.283 77 V C 0.486 176.570 176.094 -0.018 0.000 1.023 77 V CA -0.117 62.194 62.300 0.019 0.000 0.857 77 V CB 1.159 32.994 31.823 0.021 0.000 0.985 77 V HN 1.011 nan 8.190 nan 0.000 0.443 78 G N 5.493 114.277 108.800 -0.028 0.000 2.428 78 G HA2 0.424 4.398 3.960 0.024 0.000 0.304 78 G HA3 0.424 4.398 3.960 0.024 0.000 0.304 78 G C -3.107 171.777 174.900 -0.027 0.000 1.303 78 G CA -0.546 44.535 45.100 -0.032 0.000 0.825 78 G HN 0.369 nan 8.290 nan 0.000 0.484 79 P HA 0.173 nan 4.420 nan 0.000 0.225 79 P C 0.297 177.586 177.300 -0.019 0.000 1.768 79 P CA 0.305 63.394 63.100 -0.019 0.000 0.943 79 P CB -0.236 31.457 31.700 -0.012 0.000 1.936 80 T N 1.386 115.926 114.554 -0.022 0.000 2.897 80 T HA 0.278 4.642 4.350 0.024 0.000 0.294 80 T C -1.319 173.368 174.700 -0.022 0.000 1.004 80 T CA -1.682 60.403 62.100 -0.025 0.000 1.106 80 T CB 0.587 69.439 68.868 -0.028 0.000 0.949 80 T HN -0.008 nan 8.240 nan 0.000 0.520 81 P HA 0.158 nan 4.420 nan 0.000 0.226 81 P C -0.498 176.791 177.300 -0.018 0.000 1.153 81 P CA 0.326 63.415 63.100 -0.018 0.000 0.777 81 P CB 0.270 31.960 31.700 -0.017 0.000 0.794 82 V N 0.221 120.122 119.914 -0.021 0.000 2.808 82 V HA 0.228 4.363 4.120 0.024 0.000 0.308 82 V C -0.493 175.588 176.094 -0.022 0.000 1.099 82 V CA -1.082 61.206 62.300 -0.020 0.000 0.920 82 V CB 2.135 33.946 31.823 -0.020 0.000 1.014 82 V HN -0.131 nan 8.190 nan 0.000 0.425 83 N N 4.822 123.509 118.700 -0.022 0.000 2.497 83 N HA 0.411 5.165 4.740 0.024 0.000 0.268 83 N C -0.446 175.050 175.510 -0.023 0.000 1.171 83 N CA 0.090 53.126 53.050 -0.023 0.000 0.948 83 N CB 1.060 39.533 38.487 -0.023 0.000 1.069 83 N HN 0.778 nan 8.380 nan 0.000 0.460 84 I N -1.086 119.470 120.570 -0.023 0.000 2.545 84 I HA 0.493 4.677 4.170 0.024 0.000 0.292 84 I C -0.815 175.289 176.117 -0.021 0.000 1.040 84 I CA -0.988 60.297 61.300 -0.024 0.000 1.068 84 I CB 1.745 39.729 38.000 -0.027 0.000 1.251 84 I HN 0.056 nan 8.210 nan 0.000 0.424 85 I N 5.358 125.915 120.570 -0.022 0.000 2.297 85 I HA 0.489 4.673 4.170 0.024 0.000 0.291 85 I C 0.884 176.988 176.117 -0.022 0.000 1.033 85 I CA 0.069 61.356 61.300 -0.021 0.000 1.253 85 I CB 0.467 38.452 38.000 -0.025 0.000 1.396 85 I HN 0.899 nan 8.210 nan 0.000 0.476 86 G N 5.773 114.563 108.800 -0.017 0.000 2.642 86 G HA2 0.415 4.389 3.960 0.024 0.000 0.291 86 G HA3 0.415 4.389 3.960 0.024 0.000 0.291 86 G C 0.830 175.722 174.900 -0.014 0.000 1.345 86 G CA -0.525 44.565 45.100 -0.017 0.000 1.043 86 G HN 0.543 nan 8.290 nan 0.000 0.528 87 R N 0.146 120.639 120.500 -0.012 0.000 2.152 87 R HA -0.114 4.241 4.340 0.024 0.000 0.232 87 R C 2.363 178.660 176.300 -0.005 0.000 1.117 87 R CA 1.338 57.432 56.100 -0.010 0.000 0.981 87 R CB -0.151 30.144 30.300 -0.009 0.000 0.870 87 R HN 0.682 nan 8.270 nan 0.000 0.451 88 N N 1.236 119.936 118.700 -0.000 0.000 2.205 88 N HA -0.190 4.565 4.740 0.024 0.000 0.186 88 N C 1.495 177.008 175.510 0.006 0.000 1.015 88 N CA 1.446 54.499 53.050 0.006 0.000 0.862 88 N CB -0.220 38.275 38.487 0.013 0.000 0.986 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.320 120.904 121.223 0.002 0.000 2.470 89 L HA 0.238 4.592 4.340 0.024 0.000 0.219 89 L C 2.342 179.207 176.870 -0.008 0.000 1.071 89 L CA -0.035 54.806 54.840 0.002 0.000 0.850 89 L CB -0.097 41.963 42.059 0.002 0.000 1.040 89 L HN -0.025 nan 8.230 nan 0.000 0.475 90 L N 0.261 121.474 121.223 -0.016 0.000 2.083 90 L HA -0.183 4.171 4.340 0.024 0.000 0.209 90 L C 2.802 179.660 176.870 -0.020 0.000 1.083 90 L CA 1.960 56.783 54.840 -0.028 0.000 0.752 90 L CB -0.965 41.075 42.059 -0.031 0.000 0.899 90 L HN 0.435 nan 8.230 nan 0.000 0.433 91 T N -3.523 111.025 114.554 -0.010 0.000 2.867 91 T HA -0.204 4.160 4.350 0.024 0.000 0.268 91 T C 1.760 176.462 174.700 0.004 0.000 1.057 91 T CA 0.891 62.988 62.100 -0.004 0.000 1.136 91 T CB -0.263 68.604 68.868 -0.002 0.000 0.874 91 T HN 0.381 nan 8.240 nan 0.000 0.466 92 Q N 0.983 120.788 119.800 0.009 0.000 2.170 92 Q HA 0.049 4.403 4.340 0.024 0.000 0.203 92 Q C 2.402 178.423 176.000 0.034 0.000 0.976 92 Q CA 1.488 57.303 55.803 0.020 0.000 0.858 92 Q CB -0.425 28.326 28.738 0.022 0.000 0.907 92 Q HN 0.840 nan 8.270 nan 0.000 0.433 93 I N -4.223 116.364 120.570 0.027 0.000 3.793 93 I HA 0.348 4.533 4.170 0.024 0.000 0.315 93 I C 0.782 176.929 176.117 0.051 0.000 1.275 93 I CA 0.616 61.953 61.300 0.062 0.000 1.214 93 I CB 0.167 38.171 38.000 0.006 0.000 1.018 93 I HN 0.167 nan 8.210 nan 0.000 0.439 94 G N 1.773 110.584 108.800 0.019 0.000 2.142 94 G HA2 -0.141 3.833 3.960 0.024 0.000 0.225 94 G HA3 -0.141 3.833 3.960 0.024 0.000 0.225 94 G C 0.243 175.137 174.900 -0.009 0.000 1.015 94 G CA -0.078 45.033 45.100 0.018 0.000 0.716 94 G HN 0.896 nan 8.290 nan 0.000 0.508 95 A N 0.194 122.995 122.820 -0.033 0.000 2.363 95 A HA 0.897 5.231 4.320 0.024 0.000 0.270 95 A C 0.726 178.291 177.584 -0.032 0.000 1.121 95 A CA 0.959 52.969 52.037 -0.046 0.000 0.800 95 A CB 0.700 19.663 19.000 -0.062 0.000 1.052 95 A HN 1.870 nan 8.150 nan 0.000 0.493 96 T N -0.138 114.397 114.554 -0.031 0.000 2.883 96 T HA 0.666 5.030 4.350 0.024 0.000 0.296 96 T C -0.581 174.100 174.700 -0.032 0.000 1.117 96 T CA -0.736 61.344 62.100 -0.033 0.000 1.006 96 T CB 0.871 69.718 68.868 -0.036 0.000 1.191 96 T HN 0.441 nan 8.240 nan 0.000 0.508 97 L N 1.953 123.153 121.223 -0.038 0.000 2.289 97 L HA 0.526 4.880 4.340 0.024 0.000 0.285 97 L C -0.017 176.815 176.870 -0.065 0.000 1.049 97 L CA -0.762 54.063 54.840 -0.025 0.000 0.804 97 L CB 0.996 43.052 42.059 -0.006 0.000 1.195 97 L HN 0.708 nan 8.230 nan 0.000 0.428 98 N N 4.769 123.455 118.700 -0.023 0.000 2.352 98 N HA 0.627 5.381 4.740 0.024 0.000 0.291 98 N C -1.247 174.299 175.510 0.061 0.000 1.040 98 N CA -0.343 52.676 53.050 -0.052 0.000 0.864 98 N CB 2.598 41.073 38.487 -0.020 0.000 1.440 98 N HN 0.406 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.540 4.527 0.022 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574