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 3ggv_1_E DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 Q N 1.427 121.233 119.800 0.012 0.000 2.347 2 Q HA 0.529 4.869 4.340 0.000 0.000 0.262 2 Q C -1.247 174.765 176.000 0.020 0.000 0.980 2 Q CA -0.315 55.497 55.803 0.014 0.000 0.867 2 Q CB 0.825 29.578 28.738 0.025 0.000 1.242 2 Q HN 0.473 nan 8.270 nan 0.000 0.453 3 I N 4.155 124.731 120.570 0.009 0.000 2.382 3 I HA 0.185 4.355 4.170 0.000 0.000 0.285 3 I C 0.868 176.985 176.117 0.000 0.000 1.007 3 I CA -0.617 60.689 61.300 0.011 0.000 1.142 3 I CB 1.689 39.687 38.000 -0.005 0.000 1.289 3 I HN 0.597 nan 8.210 nan 0.000 0.453 4 T N 3.668 118.240 114.554 0.030 0.000 2.754 4 T HA 0.453 4.803 4.350 0.000 0.000 0.286 4 T C 0.333 174.973 174.700 -0.100 0.000 0.997 4 T CA -0.326 61.759 62.100 -0.025 0.000 0.982 4 T CB 1.198 70.159 68.868 0.156 0.000 1.027 4 T HN 0.509 nan 8.240 nan 0.000 0.529 5 L N -0.160 120.867 121.223 -0.327 0.000 3.366 5 L HA 0.349 4.689 4.340 0.000 0.000 0.304 5 L C 0.766 177.473 176.870 -0.271 0.000 1.292 5 L CA -0.625 54.058 54.840 -0.262 0.000 1.012 5 L CB -0.009 41.891 42.059 -0.265 0.000 1.414 5 L HN 0.763 nan 8.230 nan 0.000 0.603 6 W N 0.260 121.556 121.300 -0.007 0.000 2.418 6 W HA 0.018 4.678 4.660 0.000 0.000 0.292 6 W C 1.205 177.718 176.519 -0.009 0.000 1.213 6 W CA 0.164 57.505 57.345 -0.008 0.000 1.283 6 W CB -0.190 29.267 29.460 -0.005 0.000 1.119 6 W HN 0.166 nan 8.180 nan 0.000 0.542 7 Q N 0.111 120.023 119.800 0.188 0.000 2.195 7 Q HA 0.380 4.720 4.340 0.000 0.000 0.250 7 Q C -0.020 176.003 176.000 0.039 0.000 0.988 7 Q CA -0.986 54.874 55.803 0.096 0.000 0.911 7 Q CB 0.918 29.711 28.738 0.091 0.000 1.258 7 Q HN -0.113 nan 8.270 nan 0.000 0.475 8 R N 2.101 122.615 120.500 0.023 0.000 2.449 8 R HA 0.083 4.423 4.340 0.000 0.000 0.296 8 R C -1.928 174.374 176.300 0.003 0.000 1.047 8 R CA -1.187 54.915 56.100 0.003 0.000 1.018 8 R CB -0.160 30.141 30.300 0.001 0.000 0.962 8 R HN 0.357 nan 8.270 nan 0.000 0.428 9 P HA -0.004 nan 4.420 nan 0.000 0.235 9 P C -0.493 176.802 177.300 -0.008 0.000 1.720 9 P CA 0.350 63.444 63.100 -0.010 0.000 1.003 9 P CB 0.010 31.697 31.700 -0.023 0.000 1.968 10 L N 1.228 122.451 121.223 -0.001 0.000 2.319 10 L HA 0.391 4.731 4.340 0.000 0.000 0.280 10 L C 0.631 177.501 176.870 0.000 0.000 1.099 10 L CA -0.244 54.595 54.840 -0.002 0.000 0.828 10 L CB 1.313 43.373 42.059 0.001 0.000 1.150 10 L HN 0.022 nan 8.230 nan 0.000 0.442 11 V N 2.480 122.393 119.914 -0.002 0.000 3.049 11 V HA 0.461 4.581 4.120 0.000 0.000 0.309 11 V C -0.025 176.070 176.094 0.001 0.000 1.148 11 V CA -0.429 61.871 62.300 0.000 0.000 0.990 11 V CB 2.873 34.694 31.823 -0.004 0.000 1.039 11 V HN 0.892 nan 8.190 nan 0.000 0.430 12 T N 4.313 118.870 114.554 0.005 0.000 2.909 12 T HA 0.741 5.091 4.350 0.000 0.000 0.289 12 T C -0.372 174.333 174.700 0.008 0.000 1.005 12 T CA 0.004 62.107 62.100 0.005 0.000 1.084 12 T CB 0.918 69.789 68.868 0.006 0.000 0.975 12 T HN 1.092 nan 8.240 nan 0.000 0.509 13 I N -1.255 119.318 120.570 0.004 0.000 3.279 13 I HA 0.783 4.953 4.170 0.000 0.000 0.315 13 I C -1.120 174.998 176.117 0.001 0.000 1.187 13 I CA -1.475 59.829 61.300 0.006 0.000 0.953 13 I CB 2.444 40.445 38.000 0.001 0.000 1.279 13 I HN 0.695 nan 8.210 nan 0.000 0.465 14 K N 2.692 123.092 120.400 0.001 0.000 2.578 14 K HA 0.698 5.018 4.320 0.000 0.000 0.250 14 K C -1.973 174.621 176.600 -0.010 0.000 0.955 14 K CA -0.490 55.794 56.287 -0.004 0.000 0.825 14 K CB 1.667 34.167 32.500 -0.000 0.000 1.151 14 K HN 0.705 nan 8.250 nan 0.000 0.432 15 I N 2.057 122.615 120.570 -0.019 0.000 2.439 15 I HA 0.382 4.553 4.170 0.000 0.000 0.283 15 I C 0.586 176.682 176.117 -0.035 0.000 1.023 15 I CA -0.782 60.501 61.300 -0.029 0.000 1.100 15 I CB 1.937 39.912 38.000 -0.043 0.000 1.238 15 I HN 0.778 nan 8.210 nan 0.000 0.445 16 G N 4.079 112.860 108.800 -0.031 0.000 2.333 16 G HA2 0.034 3.994 3.960 0.000 0.000 0.296 16 G HA3 0.034 3.994 3.960 0.000 0.000 0.296 16 G C 0.858 175.744 174.900 -0.023 0.000 1.059 16 G CA 0.276 45.358 45.100 -0.031 0.000 1.050 16 G HN 1.774 nan 8.290 nan 0.000 0.508 17 G N -1.320 107.470 108.800 -0.016 0.000 2.341 17 G HA2 -0.177 3.783 3.960 0.000 0.000 0.292 17 G HA3 -0.177 3.783 3.960 0.000 0.000 0.292 17 G C 0.116 175.008 174.900 -0.014 0.000 1.021 17 G CA 1.144 46.237 45.100 -0.013 0.000 0.905 17 G HN 1.292 nan 8.290 nan 0.000 0.508 18 Q N -0.936 118.854 119.800 -0.016 0.000 2.290 18 Q HA 0.520 4.860 4.340 0.000 0.000 0.269 18 Q C 0.353 176.345 176.000 -0.014 0.000 1.016 18 Q CA -0.801 54.992 55.803 -0.017 0.000 0.754 18 Q CB 1.715 30.439 28.738 -0.024 0.000 1.247 18 Q HN 0.339 nan 8.270 nan 0.000 0.451 19 L N 3.019 124.236 121.223 -0.010 0.000 2.453 19 L HA 0.274 4.614 4.340 0.000 0.000 0.272 19 L C -0.040 176.824 176.870 -0.009 0.000 1.182 19 L CA 0.852 55.688 54.840 -0.007 0.000 0.858 19 L CB 0.376 42.433 42.059 -0.004 0.000 1.120 19 L HN 0.546 nan 8.230 nan 0.000 0.474 20 K N 2.496 122.891 120.400 -0.009 0.000 2.499 20 K HA 0.412 4.732 4.320 0.000 0.000 0.277 20 K C -1.440 175.155 176.600 -0.007 0.000 1.025 20 K CA -0.844 55.437 56.287 -0.010 0.000 0.900 20 K CB 2.554 35.044 32.500 -0.016 0.000 1.494 20 K HN 0.494 nan 8.250 nan 0.000 0.442 21 E N 0.603 120.797 120.200 -0.008 0.000 2.248 21 E HA 0.682 5.032 4.350 0.000 0.000 0.267 21 E C -1.954 174.641 176.600 -0.009 0.000 0.877 21 E CA -0.739 55.657 56.400 -0.006 0.000 0.759 21 E CB 1.936 31.633 29.700 -0.005 0.000 1.182 21 E HN 0.643 nan 8.360 nan 0.000 0.418 22 A N 3.524 126.339 122.820 -0.009 0.000 2.572 22 A HA 0.556 4.876 4.320 0.000 0.000 0.295 22 A C -1.919 175.658 177.584 -0.012 0.000 1.072 22 A CA -0.781 51.249 52.037 -0.012 0.000 0.691 22 A CB 1.512 20.505 19.000 -0.012 0.000 1.291 22 A HN 0.550 nan 8.150 nan 0.000 0.404 23 L N 1.706 122.920 121.223 -0.015 0.000 2.272 23 L HA 0.597 4.937 4.340 0.000 0.000 0.289 23 L C -1.092 175.766 176.870 -0.020 0.000 1.032 23 L CA -0.538 54.291 54.840 -0.017 0.000 0.810 23 L CB 0.855 42.903 42.059 -0.019 0.000 1.205 23 L HN 0.541 nan 8.230 nan 0.000 0.422 24 L N 5.268 126.478 121.223 -0.022 0.000 2.600 24 L HA 0.209 4.549 4.340 0.000 0.000 0.278 24 L C -0.155 176.699 176.870 -0.028 0.000 1.139 24 L CA 0.569 55.394 54.840 -0.025 0.000 0.933 24 L CB -0.495 41.547 42.059 -0.028 0.000 1.266 24 L HN 0.567 nan 8.230 nan 0.000 0.471 25 D N 1.276 121.660 120.400 -0.027 0.000 2.454 25 D HA 0.140 4.780 4.640 0.000 0.000 0.225 25 D C 1.294 177.577 176.300 -0.028 0.000 1.081 25 D CA -0.120 53.862 54.000 -0.030 0.000 0.864 25 D CB 1.168 41.949 40.800 -0.031 0.000 1.040 25 D HN 0.607 nan 8.370 nan 0.000 0.517 26 T N 0.025 114.561 114.554 -0.030 0.000 3.007 26 T HA -0.005 4.345 4.350 0.000 0.000 0.270 26 T C 1.511 176.195 174.700 -0.026 0.000 1.107 26 T CA 0.555 62.640 62.100 -0.025 0.000 1.118 26 T CB 0.042 68.896 68.868 -0.024 0.000 0.889 26 T HN 0.325 nan 8.240 nan 0.000 0.506 27 G N 0.502 109.282 108.800 -0.033 0.000 3.518 27 G HA2 0.584 4.544 3.960 0.000 0.000 0.273 27 G HA3 0.584 4.544 3.960 0.000 0.000 0.273 27 G C 0.094 174.971 174.900 -0.038 0.000 1.199 27 G CA -0.111 44.967 45.100 -0.036 0.000 0.899 27 G HN 0.783 nan 8.290 nan 0.000 0.533 28 A N -0.129 122.672 122.820 -0.033 0.000 2.330 28 A HA 0.577 4.897 4.320 0.000 0.000 0.313 28 A C 0.396 177.965 177.584 -0.025 0.000 1.124 28 A CA -0.476 51.540 52.037 -0.034 0.000 0.774 28 A CB 1.309 20.290 19.000 -0.032 0.000 1.198 28 A HN 0.047 nan 8.150 nan 0.000 0.465 29 D N 0.774 121.159 120.400 -0.024 0.000 2.117 29 D HA -0.046 4.594 4.640 0.000 0.000 0.198 29 D C 0.227 176.523 176.300 -0.007 0.000 0.982 29 D CA 1.724 55.717 54.000 -0.013 0.000 0.828 29 D CB 0.273 41.067 40.800 -0.010 0.000 0.967 29 D HN 0.665 nan 8.370 nan 0.000 0.464 30 D N -1.091 119.304 120.400 -0.010 0.000 2.494 30 D HA 0.275 4.915 4.640 0.000 0.000 0.259 30 D C -0.392 175.905 176.300 -0.005 0.000 1.109 30 D CA -0.284 53.715 54.000 -0.001 0.000 1.040 30 D CB 1.044 41.846 40.800 0.003 0.000 1.175 30 D HN -0.243 nan 8.370 nan 0.000 0.584 31 T N 0.484 115.039 114.554 0.003 0.000 2.772 31 T HA 0.396 4.746 4.350 0.000 0.000 0.288 31 T C -0.694 174.007 174.700 0.001 0.000 0.994 31 T CA -0.506 61.594 62.100 -0.000 0.000 0.951 31 T CB 0.935 69.807 68.868 0.005 0.000 0.933 31 T HN 0.123 nan 8.240 nan 0.000 0.447 32 V N 6.820 126.729 119.914 -0.009 0.000 2.444 32 V HA 0.636 4.756 4.120 0.000 0.000 0.294 32 V C -0.975 175.108 176.094 -0.017 0.000 1.022 32 V CA -0.789 61.504 62.300 -0.011 0.000 0.850 32 V CB 0.942 32.754 31.823 -0.019 0.000 0.992 32 V HN 0.768 nan 8.190 nan 0.000 0.426 33 L N 5.298 126.510 121.223 -0.018 0.000 2.334 33 L HA 0.600 4.940 4.340 0.000 0.000 0.275 33 L C 0.473 177.323 176.870 -0.033 0.000 1.036 33 L CA -0.670 54.153 54.840 -0.027 0.000 0.807 33 L CB 1.696 43.734 42.059 -0.036 0.000 1.231 33 L HN 0.617 nan 8.230 nan 0.000 0.438 34 E N 0.718 120.899 120.200 -0.032 0.000 2.408 34 E HA -0.019 4.331 4.350 0.000 0.000 0.259 34 E C -0.409 176.167 176.600 -0.039 0.000 1.110 34 E CA -0.387 55.993 56.400 -0.032 0.000 0.929 34 E CB 0.470 30.154 29.700 -0.027 0.000 0.971 34 E HN 0.314 nan 8.360 nan 0.000 0.438 35 E N 2.462 122.639 120.200 -0.038 0.000 2.905 35 E HA -0.098 4.252 4.350 0.000 0.000 0.240 35 E C -0.730 175.844 176.600 -0.043 0.000 0.990 35 E CA 0.881 57.256 56.400 -0.042 0.000 0.954 35 E CB -0.199 29.481 29.700 -0.033 0.000 0.908 35 E HN 0.386 nan 8.360 nan 0.000 0.532 36 M N 1.419 120.984 119.600 -0.058 0.000 2.569 36 M HA 0.490 4.970 4.480 0.000 0.000 0.279 36 M C -0.864 175.385 176.300 -0.085 0.000 1.253 36 M CA -0.917 54.344 55.300 -0.066 0.000 0.867 36 M CB 1.928 34.482 32.600 -0.078 0.000 1.727 36 M HN 0.225 nan 8.290 nan 0.000 0.467 37 S N 2.162 117.817 115.700 -0.074 0.000 2.523 37 S HA 0.748 5.218 4.470 0.000 0.000 0.275 37 S C -0.724 173.784 174.600 -0.154 0.000 1.281 37 S CA -0.613 57.541 58.200 -0.076 0.000 1.050 37 S CB 0.573 63.754 63.200 -0.032 0.000 0.937 37 S HN 0.705 nan 8.310 nan 0.000 0.492 38 L N 3.421 124.500 121.223 -0.240 0.000 2.436 38 L HA 0.523 4.863 4.340 0.000 0.000 0.268 38 L C -2.259 174.489 176.870 -0.204 0.000 0.974 38 L CA -2.190 52.417 54.840 -0.388 0.000 0.826 38 L CB 2.511 43.998 42.059 -0.955 0.000 1.291 38 L HN 0.573 nan 8.230 nan 0.000 0.406 39 P HA 0.323 nan 4.420 nan 0.000 0.269 39 P C 0.079 177.467 177.300 0.148 0.000 1.215 39 P CA 0.353 63.474 63.100 0.035 0.000 0.780 39 P CB 0.965 32.676 31.700 0.017 0.000 0.898 40 G N 1.233 110.142 108.800 0.183 0.000 2.746 40 G HA2 -0.083 3.877 3.960 0.000 0.000 0.685 40 G HA3 -0.083 3.877 3.960 0.000 0.000 0.685 40 G C -0.489 174.597 174.900 0.310 0.000 1.350 40 G CA -0.398 44.829 45.100 0.211 0.000 0.837 40 G HN 0.951 nan 8.290 nan 0.000 0.564 41 R N -0.483 120.125 120.500 0.181 0.000 2.553 41 R HA 0.839 5.179 4.340 0.000 0.000 0.263 41 R C 0.356 176.686 176.300 0.051 0.000 1.066 41 R CA -0.446 55.707 56.100 0.088 0.000 1.135 41 R CB 1.113 31.377 30.300 -0.060 0.000 1.148 41 R HN 1.254 nan 8.270 nan 0.000 0.558 42 W N -0.584 120.589 121.300 -0.211 0.000 3.031 42 W HA 0.545 5.205 4.660 0.000 0.000 0.337 42 W C -1.638 174.749 176.519 -0.220 0.000 1.187 42 W CA -1.319 55.792 57.345 -0.389 0.000 1.166 42 W CB 0.816 29.773 29.460 -0.839 0.000 1.437 42 W HN 0.467 nan 8.180 nan 0.000 0.551 43 K N 2.235 122.708 120.400 0.121 0.000 2.166 43 K HA 0.546 4.866 4.320 0.000 0.000 0.245 43 K C -2.342 174.468 176.600 0.349 0.000 0.967 43 K CA -1.628 54.714 56.287 0.091 0.000 0.863 43 K CB 1.463 33.981 32.500 0.030 0.000 1.107 43 K HN 0.074 nan 8.250 nan 0.000 0.436 44 P HA 0.197 nan 4.420 nan 0.000 0.276 44 P C -1.353 176.036 177.300 0.149 0.000 1.252 44 P CA -0.478 62.799 63.100 0.296 0.000 0.802 44 P CB 0.937 32.771 31.700 0.224 0.000 1.035 45 K N 0.990 121.459 120.400 0.115 0.000 2.557 45 K HA 0.433 4.753 4.320 0.000 0.000 0.261 45 K C -0.886 175.774 176.600 0.100 0.000 0.932 45 K CA -0.710 55.632 56.287 0.090 0.000 0.829 45 K CB 1.316 33.860 32.500 0.073 0.000 1.358 45 K HN 0.241 nan 8.250 nan 0.000 0.430 46 M N 4.759 124.439 119.600 0.134 0.000 2.249 46 M HA 0.383 4.863 4.480 0.000 0.000 0.351 46 M C 0.021 176.467 176.300 0.243 0.000 1.180 46 M CA -0.589 54.851 55.300 0.234 0.000 1.127 46 M CB 0.286 33.061 32.600 0.292 0.000 1.546 46 M HN 0.547 nan 8.290 nan 0.000 0.461 47 I N -1.179 119.500 120.570 0.182 0.000 2.433 47 I HA 0.648 4.818 4.170 0.000 0.000 0.292 47 I C 1.066 176.944 176.117 -0.399 0.000 1.001 47 I CA -0.931 60.357 61.300 -0.020 0.000 1.119 47 I CB 1.523 39.499 38.000 -0.040 0.000 1.289 47 I HN 0.745 nan 8.210 nan 0.000 0.438 48 G N 4.679 113.170 108.800 -0.514 0.000 2.940 48 G HA2 0.142 4.102 3.960 0.000 0.000 0.215 48 G HA3 0.142 4.102 3.960 0.000 0.000 0.215 48 G C 0.799 175.194 174.900 -0.841 0.000 1.322 48 G CA 1.314 45.909 45.100 -0.843 0.000 0.781 48 G HN 1.753 nan 8.290 nan 0.000 0.728 49 G N -1.625 106.931 108.800 -0.407 0.000 2.587 49 G HA2 0.085 4.045 3.960 0.000 0.000 0.212 49 G HA3 0.085 4.045 3.960 0.000 0.000 0.212 49 G C 0.454 175.240 174.900 -0.189 0.000 1.327 49 G CA 0.488 45.428 45.100 -0.267 0.000 0.898 49 G HN 1.400 nan 8.290 nan 0.000 0.551 50 I N -0.961 119.537 120.570 -0.121 0.000 3.878 50 I HA 0.473 4.643 4.170 0.000 0.000 0.273 50 I C 2.278 178.372 176.117 -0.039 0.000 1.165 50 I CA 1.517 62.775 61.300 -0.071 0.000 1.360 50 I CB 0.347 38.315 38.000 -0.054 0.000 1.539 50 I HN 1.088 nan 8.210 nan 0.000 0.447 51 G N 0.692 109.474 108.800 -0.030 0.000 3.332 51 G HA2 0.468 4.428 3.960 0.000 0.000 0.242 51 G HA3 0.468 4.428 3.960 0.000 0.000 0.242 51 G C 0.737 175.650 174.900 0.023 0.000 1.276 51 G CA 0.436 45.535 45.100 -0.002 0.000 0.988 51 G HN 0.865 nan 8.290 nan 0.000 0.517 52 G N -0.454 108.355 108.800 0.014 0.000 2.482 52 G HA2 -0.092 3.868 3.960 0.000 0.000 0.214 52 G HA3 -0.092 3.868 3.960 0.000 0.000 0.214 52 G C -0.499 174.412 174.900 0.019 0.000 1.271 52 G CA -0.752 44.415 45.100 0.111 0.000 0.944 52 G HN 0.287 nan 8.290 nan 0.000 0.568 53 F N 0.926 120.875 119.950 -0.001 0.000 2.432 53 F HA 0.799 5.326 4.527 0.000 0.000 0.329 53 F C 1.074 176.873 175.800 -0.002 0.000 1.076 53 F CA -0.307 57.692 58.000 -0.001 0.000 1.018 53 F CB 1.639 40.641 39.000 0.002 0.000 1.201 53 F HN 0.659 nan 8.300 nan 0.000 0.489 54 I N -0.869 119.792 120.570 0.152 0.000 2.828 54 I HA 0.644 4.814 4.170 0.000 0.000 0.302 54 I C -1.399 174.774 176.117 0.093 0.000 1.101 54 I CA -1.542 59.816 61.300 0.096 0.000 1.031 54 I CB 2.007 40.029 38.000 0.036 0.000 1.231 54 I HN 0.275 nan 8.210 nan 0.000 0.427 55 K N 4.558 124.997 120.400 0.066 0.000 2.349 55 K HA 0.526 4.846 4.320 0.000 0.000 0.288 55 K C -0.310 176.292 176.600 0.002 0.000 1.058 55 K CA -0.407 55.910 56.287 0.051 0.000 0.953 55 K CB 0.841 33.373 32.500 0.053 0.000 0.997 55 K HN 0.605 nan 8.250 nan 0.000 0.477 56 V N -0.473 119.434 119.914 -0.012 0.000 3.074 56 V HA 0.599 4.719 4.120 0.000 0.000 0.314 56 V C -0.548 175.452 176.094 -0.157 0.000 1.117 56 V CA -1.402 60.849 62.300 -0.082 0.000 1.014 56 V CB 2.024 33.821 31.823 -0.043 0.000 1.057 56 V HN 0.658 nan 8.190 nan 0.000 0.438 57 R N 1.747 122.047 120.500 -0.333 0.000 2.265 57 R HA 0.471 4.811 4.340 0.000 0.000 0.319 57 R C -0.374 175.764 176.300 -0.269 0.000 1.006 57 R CA -0.340 55.396 56.100 -0.607 0.000 0.880 57 R CB 1.450 30.956 30.300 -1.322 0.000 1.077 57 R HN 0.871 nan 8.270 nan 0.000 0.454 58 Q N 2.963 122.695 119.800 -0.114 0.000 2.243 58 Q HA 0.229 4.569 4.340 0.000 0.000 0.252 58 Q C -1.382 174.539 176.000 -0.132 0.000 0.909 58 Q CA -0.369 55.415 55.803 -0.031 0.000 0.922 58 Q CB 0.858 29.622 28.738 0.043 0.000 1.215 58 Q HN 0.558 nan 8.270 nan 0.000 0.427 59 Y N 1.783 122.127 120.300 0.073 0.000 2.425 59 Y HA 0.350 4.900 4.550 0.000 0.000 0.344 59 Y C -0.364 175.572 175.900 0.060 0.000 0.969 59 Y CA -0.808 57.341 58.100 0.082 0.000 1.052 59 Y CB 2.061 40.549 38.460 0.046 0.000 1.215 59 Y HN 0.604 nan 8.280 nan 0.000 0.451 60 D N 1.954 122.490 120.400 0.227 0.000 2.340 60 D HA 0.173 4.813 4.640 0.000 0.000 0.243 60 D C -0.388 175.983 176.300 0.120 0.000 0.988 60 D CA -0.274 53.808 54.000 0.137 0.000 0.959 60 D CB 1.704 42.561 40.800 0.094 0.000 1.226 60 D HN 0.537 nan 8.370 nan 0.000 0.509 61 Q N 0.118 119.966 119.800 0.080 0.000 2.481 61 Q HA -0.173 4.167 4.340 0.000 0.000 0.272 61 Q C -0.346 175.687 176.000 0.054 0.000 1.157 61 Q CA 0.664 56.503 55.803 0.060 0.000 0.935 61 Q CB -0.876 27.895 28.738 0.055 0.000 1.338 61 Q HN 0.422 nan 8.270 nan 0.000 0.494 62 I N 0.561 121.165 120.570 0.058 0.000 2.577 62 I HA 0.377 4.547 4.170 0.000 0.000 0.300 62 I C 0.625 176.754 176.117 0.021 0.000 0.990 62 I CA -0.851 60.469 61.300 0.033 0.000 1.283 62 I CB 1.061 39.079 38.000 0.029 0.000 1.411 62 I HN 0.173 nan 8.210 nan 0.000 0.515 63 L N 6.447 127.673 121.223 0.006 0.000 2.356 63 L HA 0.628 4.968 4.340 0.000 0.000 0.277 63 L C -1.137 175.734 176.870 0.001 0.000 0.996 63 L CA -0.005 54.840 54.840 0.007 0.000 0.822 63 L CB 1.216 43.279 42.059 0.007 0.000 1.256 63 L HN 0.397 nan 8.230 nan 0.000 0.413 64 I N 4.206 124.780 120.570 0.007 0.000 2.468 64 I HA 0.323 4.493 4.170 0.000 0.000 0.284 64 I C -0.568 175.559 176.117 0.018 0.000 1.038 64 I CA -0.556 60.747 61.300 0.006 0.000 1.083 64 I CB 1.988 39.990 38.000 0.003 0.000 1.223 64 I HN 0.671 nan 8.210 nan 0.000 0.443 65 E N 7.472 127.682 120.200 0.017 0.000 2.070 65 E HA 0.318 4.668 4.350 0.000 0.000 0.282 65 E C -0.966 175.656 176.600 0.037 0.000 1.104 65 E CA -0.281 56.137 56.400 0.031 0.000 0.876 65 E CB 0.573 30.285 29.700 0.020 0.000 1.055 65 E HN 0.484 nan 8.360 nan 0.000 0.401 66 I N 5.463 126.066 120.570 0.055 0.000 2.306 66 I HA 0.130 4.300 4.170 0.000 0.000 0.288 66 I C -0.074 176.087 176.117 0.074 0.000 1.036 66 I CA -0.498 60.828 61.300 0.043 0.000 1.221 66 I CB 1.058 39.069 38.000 0.018 0.000 1.385 66 I HN 0.759 nan 8.210 nan 0.000 0.472 67 C N 6.026 125.363 119.300 0.062 0.000 4.056 67 C HA -0.172 4.288 4.460 0.000 0.000 0.302 67 C C 1.591 176.685 174.990 0.173 0.000 1.356 67 C CA 0.690 59.754 59.018 0.078 0.000 2.074 67 C CB -2.251 25.512 27.740 0.038 0.000 1.328 67 C HN 1.288 nan 8.230 nan 0.000 0.684 68 G N -0.016 108.866 108.800 0.136 0.000 2.241 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 68 G C -0.316 174.604 174.900 0.035 0.000 0.998 68 G CA 0.656 45.816 45.100 0.101 0.000 0.621 68 G HN 1.053 nan 8.290 nan 0.000 0.519 69 H N 1.310 120.380 119.070 0.000 0.000 2.541 69 H HA 0.607 5.163 4.556 0.000 0.000 0.316 69 H C 0.367 175.695 175.328 0.000 0.000 1.043 69 H CA -0.441 55.607 56.048 0.001 0.000 1.232 69 H CB 1.048 30.811 29.762 0.001 0.000 1.406 69 H HN 0.297 nan 8.280 nan 0.000 0.469 70 K N 1.733 122.171 120.400 0.064 0.000 2.258 70 K HA 0.648 4.968 4.320 0.000 0.000 0.264 70 K C -0.436 176.196 176.600 0.052 0.000 1.007 70 K CA -0.251 56.061 56.287 0.041 0.000 0.941 70 K CB 0.844 33.350 32.500 0.011 0.000 0.966 70 K HN 0.695 nan 8.250 nan 0.000 0.480 71 A N 2.616 125.458 122.820 0.037 0.000 2.532 71 A HA 0.459 4.779 4.320 0.000 0.000 0.296 71 A C -1.215 176.384 177.584 0.025 0.000 1.058 71 A CA -0.780 51.278 52.037 0.034 0.000 0.729 71 A CB 0.707 19.729 19.000 0.036 0.000 1.285 71 A HN 0.594 nan 8.150 nan 0.000 0.396 72 I N 1.770 122.354 120.570 0.024 0.000 2.441 72 I HA 0.831 5.001 4.170 0.000 0.000 0.295 72 I C 0.716 176.850 176.117 0.027 0.000 0.994 72 I CA -0.386 60.929 61.300 0.024 0.000 1.144 72 I CB 2.090 40.104 38.000 0.023 0.000 1.314 72 I HN 1.044 nan 8.210 nan 0.000 0.445 73 G N 2.995 111.815 108.800 0.032 0.000 2.317 73 G HA2 0.214 4.175 3.960 0.000 0.000 0.293 73 G HA3 0.214 4.175 3.960 0.000 0.000 0.293 73 G C -1.179 173.750 174.900 0.049 0.000 1.287 73 G CA -0.727 44.395 45.100 0.037 0.000 0.850 73 G HN 0.434 nan 8.290 nan 0.000 0.515 74 T N 0.093 114.678 114.554 0.052 0.000 2.870 74 T HA 0.511 4.861 4.350 0.000 0.000 0.300 74 T C -0.036 174.704 174.700 0.068 0.000 0.989 74 T CA -0.097 62.045 62.100 0.069 0.000 1.139 74 T CB 1.520 70.424 68.868 0.059 0.000 0.920 74 T HN 0.679 nan 8.240 nan 0.000 0.537 75 V N 3.937 123.911 119.914 0.099 0.000 2.823 75 V HA 0.529 4.649 4.120 0.000 0.000 0.312 75 V C -0.412 175.755 176.094 0.122 0.000 1.072 75 V CA -0.991 61.359 62.300 0.084 0.000 0.937 75 V CB 1.990 33.848 31.823 0.058 0.000 1.013 75 V HN 0.727 nan 8.190 nan 0.000 0.430 76 L N 3.960 125.228 121.223 0.074 0.000 2.334 76 L HA 0.741 5.081 4.340 0.000 0.000 0.276 76 L C -0.829 176.066 176.870 0.042 0.000 1.014 76 L CA -0.896 53.982 54.840 0.063 0.000 0.815 76 L CB 1.967 44.038 42.059 0.021 0.000 1.268 76 L HN 0.286 nan 8.230 nan 0.000 0.428 77 V N 1.495 121.429 119.914 0.033 0.000 2.495 77 V HA 0.942 5.062 4.120 0.000 0.000 0.298 77 V C 0.309 176.355 176.094 -0.080 0.000 1.031 77 V CA -0.180 62.109 62.300 -0.019 0.000 0.871 77 V CB 1.445 33.271 31.823 0.005 0.000 0.988 77 V HN 0.992 nan 8.190 nan 0.000 0.432 78 G N 4.890 113.651 108.800 -0.065 0.000 2.488 78 G HA2 0.511 4.471 3.960 0.000 0.000 0.301 78 G HA3 0.511 4.471 3.960 0.000 0.000 0.301 78 G C -3.150 171.723 174.900 -0.045 0.000 1.339 78 G CA -0.617 44.442 45.100 -0.068 0.000 0.803 78 G HN 0.400 nan 8.290 nan 0.000 0.482 79 P HA 0.200 nan 4.420 nan 0.000 0.218 79 P C 0.227 177.514 177.300 -0.022 0.000 1.793 79 P CA 0.196 63.281 63.100 -0.025 0.000 0.941 79 P CB 0.021 31.711 31.700 -0.018 0.000 1.919 80 T N 1.545 116.084 114.554 -0.025 0.000 2.913 80 T HA 0.318 4.668 4.350 0.000 0.000 0.287 80 T C -1.180 173.507 174.700 -0.020 0.000 1.008 80 T CA -1.940 60.146 62.100 -0.023 0.000 1.067 80 T CB 0.689 69.541 68.868 -0.026 0.000 0.996 80 T HN 0.046 nan 8.240 nan 0.000 0.513 81 P HA 0.134 nan 4.420 nan 0.000 0.236 81 P C 0.053 177.343 177.300 -0.016 0.000 1.177 81 P CA 0.348 63.438 63.100 -0.016 0.000 0.773 81 P CB -0.133 31.558 31.700 -0.014 0.000 0.878 82 V N -3.729 116.174 119.914 -0.018 0.000 2.971 82 V HA 0.546 4.666 4.120 0.000 0.000 0.309 82 V C -0.886 175.196 176.094 -0.020 0.000 1.130 82 V CA -1.413 60.877 62.300 -0.018 0.000 0.964 82 V CB 1.731 33.544 31.823 -0.017 0.000 1.029 82 V HN -0.263 nan 8.190 nan 0.000 0.427 83 N N 2.325 121.014 118.700 -0.019 0.000 2.483 83 N HA 0.538 5.278 4.740 0.000 0.000 0.264 83 N C -0.711 174.787 175.510 -0.019 0.000 1.197 83 N CA 0.277 53.315 53.050 -0.020 0.000 0.927 83 N CB 0.854 39.330 38.487 -0.019 0.000 1.065 83 N HN 0.752 nan 8.380 nan 0.000 0.461 84 I N 2.628 123.186 120.570 -0.020 0.000 2.509 84 I HA 0.336 4.506 4.170 0.000 0.000 0.293 84 I C -0.271 175.836 176.117 -0.017 0.000 1.020 84 I CA -0.565 60.723 61.300 -0.020 0.000 1.088 84 I CB 1.801 39.786 38.000 -0.024 0.000 1.267 84 I HN 0.194 nan 8.210 nan 0.000 0.430 85 I N 5.084 125.644 120.570 -0.017 0.000 2.354 85 I HA 0.436 4.606 4.170 0.000 0.000 0.286 85 I C 0.608 176.715 176.117 -0.015 0.000 1.007 85 I CA -0.051 61.240 61.300 -0.014 0.000 1.167 85 I CB 0.821 38.812 38.000 -0.014 0.000 1.320 85 I HN 0.655 nan 8.210 nan 0.000 0.458 86 G N 5.454 114.247 108.800 -0.012 0.000 2.552 86 G HA2 0.438 4.398 3.960 0.000 0.000 0.318 86 G HA3 0.438 4.398 3.960 0.000 0.000 0.318 86 G C 0.813 175.707 174.900 -0.009 0.000 1.240 86 G CA -0.573 44.519 45.100 -0.013 0.000 1.002 86 G HN 0.592 nan 8.290 nan 0.000 0.493 87 R N 0.235 120.730 120.500 -0.009 0.000 2.200 87 R HA -0.128 4.212 4.340 0.000 0.000 0.234 87 R C 2.066 178.366 176.300 -0.000 0.000 1.127 87 R CA 1.286 57.382 56.100 -0.006 0.000 0.989 87 R CB -0.172 30.125 30.300 -0.005 0.000 0.869 87 R HN 0.677 nan 8.270 nan 0.000 0.459 88 N N 1.245 119.947 118.700 0.003 0.000 2.364 88 N HA -0.164 4.576 4.740 0.000 0.000 0.183 88 N C 1.405 176.921 175.510 0.010 0.000 1.022 88 N CA 1.244 54.300 53.050 0.009 0.000 0.883 88 N CB -0.030 38.465 38.487 0.013 0.000 0.965 88 N HN 0.331 nan 8.380 nan 0.000 0.438 89 L N -0.318 120.908 121.223 0.006 0.000 2.547 89 L HA 0.227 4.567 4.340 0.000 0.000 0.218 89 L C 2.347 179.218 176.870 0.001 0.000 1.048 89 L CA 0.004 54.848 54.840 0.007 0.000 0.859 89 L CB -0.156 41.907 42.059 0.007 0.000 1.128 89 L HN -0.048 nan 8.230 nan 0.000 0.483 90 L N 0.449 121.667 121.223 -0.008 0.000 2.043 90 L HA -0.227 4.113 4.340 0.000 0.000 0.212 90 L C 2.777 179.639 176.870 -0.012 0.000 1.075 90 L CA 2.126 56.955 54.840 -0.018 0.000 0.752 90 L CB -1.361 40.685 42.059 -0.021 0.000 0.891 90 L HN 0.449 nan 8.230 nan 0.000 0.432 91 T N -2.871 111.680 114.554 -0.003 0.000 2.803 91 T HA -0.216 4.134 4.350 0.000 0.000 0.269 91 T C 1.777 176.482 174.700 0.009 0.000 1.052 91 T CA 1.072 63.173 62.100 0.002 0.000 1.136 91 T CB -0.305 68.566 68.868 0.005 0.000 0.864 91 T HN 0.393 nan 8.240 nan 0.000 0.467 92 Q N 1.419 121.227 119.800 0.013 0.000 2.123 92 Q HA 0.091 4.431 4.340 0.000 0.000 0.199 92 Q C 2.472 178.495 176.000 0.039 0.000 0.966 92 Q CA 1.288 57.105 55.803 0.025 0.000 0.845 92 Q CB -0.426 28.329 28.738 0.027 0.000 0.907 92 Q HN 0.859 nan 8.270 nan 0.000 0.439 93 I N -3.077 117.511 120.570 0.030 0.000 3.861 93 I HA 0.408 4.578 4.170 0.000 0.000 0.329 93 I C 0.629 176.748 176.117 0.003 0.000 1.321 93 I CA 0.301 61.630 61.300 0.048 0.000 1.126 93 I CB -0.223 37.776 38.000 -0.000 0.000 1.018 93 I HN 0.116 nan 8.210 nan 0.000 0.407 94 G N 1.625 110.428 108.800 0.006 0.000 2.272 94 G HA2 -0.305 3.655 3.960 0.000 0.000 0.280 94 G HA3 -0.305 3.655 3.960 0.000 0.000 0.280 94 G C 0.129 175.011 174.900 -0.029 0.000 1.067 94 G CA 0.161 45.260 45.100 -0.001 0.000 0.902 94 G HN 0.639 nan 8.290 nan 0.000 0.500 95 C N 0.268 119.544 119.300 -0.040 0.000 2.539 95 C HA 0.906 5.366 4.460 0.000 0.000 0.392 95 C C 0.886 175.860 174.990 -0.027 0.000 1.269 95 C CA 0.787 59.775 59.018 -0.048 0.000 2.250 95 C CB 1.267 28.973 27.740 -0.056 0.000 2.584 95 C HN 0.912 nan 8.230 nan 0.000 0.589 96 T N 4.293 118.833 114.554 -0.024 0.000 2.894 96 T HA 0.536 4.886 4.350 0.000 0.000 0.309 96 T C -1.663 173.037 174.700 0.001 0.000 1.208 96 T CA -0.500 61.594 62.100 -0.010 0.000 1.016 96 T CB 1.151 70.012 68.868 -0.012 0.000 1.192 96 T HN 0.624 nan 8.240 nan 0.000 0.491 97 L N 4.053 125.289 121.223 0.022 0.000 2.282 97 L HA 0.684 5.024 4.340 0.000 0.000 0.288 97 L C -0.779 176.140 176.870 0.081 0.000 1.033 97 L CA -0.146 54.730 54.840 0.061 0.000 0.807 97 L CB 0.930 43.040 42.059 0.085 0.000 1.209 97 L HN 0.698 nan 8.230 nan 0.000 0.423 98 N N 4.346 123.101 118.700 0.092 0.000 2.238 98 N HA 0.788 5.528 4.740 0.000 0.000 0.302 98 N C -1.216 174.391 175.510 0.162 0.000 1.072 98 N CA -0.357 52.711 53.050 0.030 0.000 0.792 98 N CB 1.796 40.269 38.487 -0.023 0.000 1.425 98 N HN 0.398 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574