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 2wkc_1_D DATA FIRST_RESID 0 DATA SEQUENCE GTIITVTAQA NEKNTRTVST AKGDKKIISV PLFEKEXXSN VKVAYGSAFL DATA SEQUENCE PDFIQLGDTV TVSGRVQAKE XXXYVNYNFV FPTVEKVFIT NDNS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 0 G C 0.000 174.905 174.900 0.008 0.000 0.946 0 G CA 0.000 45.106 45.100 0.010 0.000 0.502 1 T N 1.473 116.031 114.554 0.006 0.000 2.890 1 T HA 0.532 4.885 4.350 0.005 0.000 0.295 1 T C -0.340 174.364 174.700 0.005 0.000 0.993 1 T CA -0.385 61.716 62.100 0.001 0.000 0.979 1 T CB 0.978 69.840 68.868 -0.011 0.000 0.967 1 T HN 0.424 nan 8.240 nan 0.000 0.441 2 I N 4.278 124.860 120.570 0.020 0.000 2.354 2 I HA 0.489 4.662 4.170 0.005 0.000 0.292 2 I C -0.116 176.030 176.117 0.048 0.000 0.989 2 I CA -0.840 60.485 61.300 0.042 0.000 1.188 2 I CB 1.479 39.512 38.000 0.055 0.000 1.342 2 I HN 0.601 nan 8.210 nan 0.000 0.457 3 I N 5.276 125.891 120.570 0.075 0.000 2.406 3 I HA 0.298 4.471 4.170 0.005 0.000 0.290 3 I C -0.114 176.131 176.117 0.214 0.000 0.999 3 I CA -0.269 61.097 61.300 0.110 0.000 1.124 3 I CB 2.035 40.063 38.000 0.046 0.000 1.289 3 I HN 0.464 nan 8.210 nan 0.000 0.441 4 T N 5.785 120.425 114.554 0.143 0.000 2.786 4 T HA 0.545 4.898 4.350 0.005 0.000 0.283 4 T C -0.372 174.380 174.700 0.087 0.000 0.992 4 T CA -0.479 61.691 62.100 0.116 0.000 0.954 4 T CB 1.500 70.412 68.868 0.072 0.000 0.934 4 T HN 0.182 nan 8.240 nan 0.000 0.440 5 V N 3.383 123.336 119.914 0.064 0.000 2.588 5 V HA 0.538 4.661 4.120 0.005 0.000 0.304 5 V C 0.075 176.158 176.094 -0.019 0.000 1.042 5 V CA -0.814 61.504 62.300 0.030 0.000 0.877 5 V CB 2.185 34.038 31.823 0.050 0.000 0.996 5 V HN 0.897 nan 8.190 nan 0.000 0.425 6 T N 4.122 118.667 114.554 -0.015 0.000 2.771 6 T HA 0.826 5.179 4.350 0.005 0.000 0.281 6 T C -0.093 174.588 174.700 -0.031 0.000 0.982 6 T CA -0.153 61.928 62.100 -0.031 0.000 0.978 6 T CB 1.502 70.356 68.868 -0.023 0.000 0.930 6 T HN 1.078 nan 8.240 nan 0.000 0.447 7 A N 2.990 125.782 122.820 -0.046 0.000 2.609 7 A HA 0.729 5.052 4.320 0.005 0.000 0.291 7 A C -1.194 176.360 177.584 -0.050 0.000 1.096 7 A CA -0.847 51.167 52.037 -0.039 0.000 0.684 7 A CB 1.596 20.576 19.000 -0.033 0.000 1.282 7 A HN 0.652 nan 8.150 nan 0.000 0.412 8 Q N 0.514 120.289 119.800 -0.041 0.000 2.241 8 Q HA 0.585 4.928 4.340 0.005 0.000 0.254 8 Q C -0.101 175.868 176.000 -0.052 0.000 0.917 8 Q CA -0.457 55.319 55.803 -0.046 0.000 0.919 8 Q CB 1.480 30.198 28.738 -0.033 0.000 1.237 8 Q HN 1.047 nan 8.270 nan 0.000 0.434 9 A N 5.286 128.069 122.820 -0.062 0.000 2.990 9 A HA 0.172 4.495 4.320 0.005 0.000 0.282 9 A C -0.380 177.172 177.584 -0.053 0.000 1.688 9 A CA -0.402 51.595 52.037 -0.066 0.000 1.391 9 A CB -0.422 18.529 19.000 -0.081 0.000 1.112 9 A HN 0.707 nan 8.150 nan 0.000 0.588 10 N N 0.514 119.185 118.700 -0.049 0.000 2.458 10 N HA 0.104 4.847 4.740 0.005 0.000 0.271 10 N C 1.101 176.583 175.510 -0.047 0.000 1.210 10 N CA -0.145 52.880 53.050 -0.042 0.000 0.978 10 N CB 0.843 39.308 38.487 -0.037 0.000 1.206 10 N HN 0.694 nan 8.380 nan 0.000 0.536 11 E N 1.135 121.311 120.200 -0.040 0.000 2.268 11 E HA -0.183 4.170 4.350 0.005 0.000 0.195 11 E C 1.378 177.948 176.600 -0.050 0.000 0.995 11 E CA 1.559 57.934 56.400 -0.042 0.000 0.836 11 E CB 0.003 29.683 29.700 -0.033 0.000 0.763 11 E HN 0.620 nan 8.360 nan 0.000 0.491 12 K N 0.151 120.520 120.400 -0.053 0.000 2.228 12 K HA -0.079 4.244 4.320 0.005 0.000 0.202 12 K C 0.943 177.491 176.600 -0.087 0.000 1.051 12 K CA 1.347 57.595 56.287 -0.065 0.000 0.960 12 K CB -0.174 32.291 32.500 -0.059 0.000 0.743 12 K HN 0.173 nan 8.250 nan 0.000 0.458 13 N N 0.495 119.144 118.700 -0.084 0.000 2.282 13 N HA 0.055 4.797 4.740 0.005 0.000 0.240 13 N C -1.087 174.368 175.510 -0.092 0.000 1.182 13 N CA -0.327 52.662 53.050 -0.102 0.000 0.874 13 N CB 1.022 39.453 38.487 -0.094 0.000 1.126 13 N HN -0.058 nan 8.380 nan 0.000 0.516 14 T N 1.101 115.606 114.554 -0.082 0.000 2.991 14 T HA 0.474 4.827 4.350 0.005 0.000 0.303 14 T C -0.606 174.050 174.700 -0.073 0.000 1.015 14 T CA -0.846 61.205 62.100 -0.081 0.000 1.007 14 T CB 2.149 70.973 68.868 -0.073 0.000 1.034 14 T HN 0.315 nan 8.240 nan 0.000 0.446 15 R N 0.787 121.240 120.500 -0.078 0.000 2.854 15 R HA 0.805 5.148 4.340 0.005 0.000 0.271 15 R C -1.211 175.056 176.300 -0.056 0.000 0.994 15 R CA -0.872 55.189 56.100 -0.064 0.000 0.945 15 R CB 1.128 31.388 30.300 -0.067 0.000 1.194 15 R HN 0.408 nan 8.270 nan 0.000 0.476 16 T N 1.700 116.232 114.554 -0.035 0.000 2.795 16 T HA 0.445 4.798 4.350 0.005 0.000 0.282 16 T C -0.180 174.517 174.700 -0.005 0.000 0.980 16 T CA -0.606 61.486 62.100 -0.014 0.000 1.012 16 T CB 1.333 70.197 68.868 -0.007 0.000 0.936 16 T HN 0.511 nan 8.240 nan 0.000 0.457 17 V N 0.436 120.363 119.914 0.021 0.000 2.962 17 V HA 0.742 4.865 4.120 0.005 0.000 0.313 17 V C -0.133 176.000 176.094 0.065 0.000 1.099 17 V CA -1.024 61.297 62.300 0.035 0.000 0.971 17 V CB 2.144 33.988 31.823 0.034 0.000 1.028 17 V HN 0.736 nan 8.190 nan 0.000 0.430 18 S N 2.238 117.968 115.700 0.050 0.000 2.481 18 S HA 0.503 4.976 4.470 0.005 0.000 0.276 18 S C 0.123 174.761 174.600 0.063 0.000 1.247 18 S CA 0.068 58.297 58.200 0.047 0.000 1.053 18 S CB 0.851 64.068 63.200 0.028 0.000 0.925 18 S HN 1.055 nan 8.310 nan 0.000 0.491 19 T N 1.634 116.222 114.554 0.056 0.000 2.870 19 T HA 0.589 4.942 4.350 0.005 0.000 0.277 19 T C 1.469 176.174 174.700 0.009 0.000 1.000 19 T CA -0.085 62.038 62.100 0.038 0.000 0.982 19 T CB 0.737 69.609 68.868 0.008 0.000 1.249 19 T HN 0.534 nan 8.240 nan 0.000 0.589 20 A N 0.874 123.686 122.820 -0.012 0.000 1.917 20 A HA 0.015 4.338 4.320 0.005 0.000 0.219 20 A C 1.100 178.678 177.584 -0.010 0.000 1.182 20 A CA 1.558 53.588 52.037 -0.012 0.000 0.633 20 A CB -0.288 18.699 19.000 -0.021 0.000 0.819 20 A HN 0.654 nan 8.150 nan 0.000 0.448 21 K N -0.682 119.708 120.400 -0.017 0.000 2.679 21 K HA 0.464 4.786 4.320 0.005 0.000 0.188 21 K C -0.136 176.462 176.600 -0.003 0.000 1.055 21 K CA 0.264 56.545 56.287 -0.009 0.000 1.006 21 K CB 0.521 33.013 32.500 -0.012 0.000 1.317 21 K HN 0.728 nan 8.250 nan 0.000 0.584 22 G N 1.725 110.528 108.800 0.006 0.000 2.655 22 G HA2 -0.190 3.773 3.960 0.005 0.000 0.680 22 G HA3 -0.190 3.773 3.960 0.005 0.000 0.680 22 G C -1.263 173.651 174.900 0.023 0.000 1.302 22 G CA -1.100 44.008 45.100 0.013 0.000 0.872 22 G HN 0.422 nan 8.290 nan 0.000 0.540 23 D N 1.355 121.770 120.400 0.025 0.000 2.390 23 D HA 0.520 5.163 4.640 0.005 0.000 0.249 23 D C 0.609 176.936 176.300 0.046 0.000 1.144 23 D CA 0.594 54.614 54.000 0.034 0.000 0.880 23 D CB 0.850 41.664 40.800 0.023 0.000 1.182 23 D HN 0.510 nan 8.370 nan 0.000 0.451 24 K N 2.005 122.452 120.400 0.078 0.000 2.426 24 K HA 0.375 4.698 4.320 0.005 0.000 0.251 24 K C -0.400 176.268 176.600 0.113 0.000 0.941 24 K CA -0.901 55.454 56.287 0.114 0.000 0.808 24 K CB 2.607 35.215 32.500 0.179 0.000 1.265 24 K HN 0.127 nan 8.250 nan 0.000 0.432 25 K N 1.950 122.396 120.400 0.076 0.000 2.174 25 K HA 0.441 4.764 4.320 0.005 0.000 0.275 25 K C -0.339 176.241 176.600 -0.033 0.000 1.015 25 K CA -0.273 56.017 56.287 0.005 0.000 0.933 25 K CB 0.803 33.284 32.500 -0.032 0.000 1.025 25 K HN 0.395 nan 8.250 nan 0.000 0.463 26 I N 3.802 124.294 120.570 -0.130 0.000 2.474 26 I HA 0.394 4.567 4.170 0.005 0.000 0.294 26 I C -0.460 175.557 176.117 -0.167 0.000 1.005 26 I CA -0.913 60.239 61.300 -0.246 0.000 1.113 26 I CB 1.674 39.458 38.000 -0.360 0.000 1.289 26 I HN 0.507 nan 8.210 nan 0.000 0.436 27 I N 3.888 124.361 120.570 -0.161 0.000 2.493 27 I HA 0.355 4.528 4.170 0.005 0.000 0.298 27 I C -0.172 175.891 176.117 -0.090 0.000 0.998 27 I CA -0.131 61.096 61.300 -0.121 0.000 1.137 27 I CB 1.847 39.772 38.000 -0.124 0.000 1.310 27 I HN 0.528 nan 8.210 nan 0.000 0.445 28 S N 6.673 122.336 115.700 -0.063 0.000 2.442 28 S HA 0.665 5.138 4.470 0.005 0.000 0.297 28 S C -0.847 173.789 174.600 0.060 0.000 1.131 28 S CA -0.563 57.636 58.200 -0.002 0.000 1.092 28 S CB 0.803 63.958 63.200 -0.076 0.000 0.998 28 S HN 0.468 nan 8.310 nan 0.000 0.478 29 V N 3.414 123.426 119.914 0.163 0.000 2.789 29 V HA 0.793 4.916 4.120 0.005 0.000 0.311 29 V C -2.814 173.389 176.094 0.182 0.000 1.073 29 V CA -2.688 59.708 62.300 0.160 0.000 0.921 29 V CB 1.628 33.486 31.823 0.059 0.000 1.009 29 V HN 0.688 nan 8.190 nan 0.000 0.426 30 P HA 0.349 nan 4.420 nan 0.000 0.275 30 P C 0.219 177.328 177.300 -0.317 0.000 1.227 30 P CA -0.123 62.753 63.100 -0.373 0.000 0.781 30 P CB 1.490 33.010 31.700 -0.301 0.000 0.906 31 L N 1.994 122.888 121.223 -0.549 0.000 2.616 31 L HA 0.230 4.572 4.340 0.005 0.000 0.229 31 L C 0.561 177.355 176.870 -0.125 0.000 1.110 31 L CA 0.335 54.997 54.840 -0.296 0.000 0.884 31 L CB -0.358 41.526 42.059 -0.291 0.000 1.115 31 L HN 0.412 nan 8.230 nan 0.000 0.481 32 F N -3.062 116.775 119.950 -0.187 0.000 3.052 32 F HA 0.629 5.159 4.527 0.004 0.000 0.323 32 F C -0.888 174.835 175.800 -0.128 0.000 1.178 32 F CA -1.497 56.422 58.000 -0.135 0.000 0.892 32 F CB 0.931 39.851 39.000 -0.132 0.000 1.416 32 F HN -0.340 nan 8.300 nan 0.000 0.488 33 E N 0.346 120.680 120.200 0.224 0.000 2.281 33 E HA 0.544 4.897 4.350 0.005 0.000 0.262 33 E C -1.404 175.298 176.600 0.171 0.000 0.933 33 E CA -1.275 55.187 56.400 0.105 0.000 0.809 33 E CB 2.547 32.280 29.700 0.054 0.000 1.242 33 E HN 0.623 nan 8.360 nan 0.000 0.418 34 K N 0.314 120.770 120.400 0.093 0.000 2.295 34 K HA 0.467 4.789 4.320 0.005 0.000 0.239 34 K C -0.286 176.342 176.600 0.045 0.000 0.991 34 K CA -0.859 55.478 56.287 0.084 0.000 0.845 34 K CB 1.737 34.286 32.500 0.082 0.000 1.197 34 K HN 0.295 nan 8.250 nan 0.000 0.441 39 N N 2.531 121.245 118.700 0.024 0.000 2.389 39 N HA 0.240 4.982 4.740 0.005 0.000 0.260 39 N C -0.048 175.484 175.510 0.036 0.000 1.191 39 N CA 0.148 53.215 53.050 0.028 0.000 0.885 39 N CB 0.597 39.096 38.487 0.021 0.000 1.162 39 N HN 0.662 nan 8.380 nan 0.000 0.512 40 V N -1.641 118.300 119.914 0.046 0.000 2.644 40 V HA 0.474 4.597 4.120 0.005 0.000 0.295 40 V C 0.368 176.515 176.094 0.088 0.000 1.053 40 V CA -1.031 61.307 62.300 0.064 0.000 0.987 40 V CB 1.266 33.130 31.823 0.068 0.000 1.006 40 V HN 0.070 nan 8.190 nan 0.000 0.472 41 K N 3.315 123.776 120.400 0.102 0.000 2.276 41 K HA 0.534 4.856 4.320 0.005 0.000 0.285 41 K C -0.830 175.851 176.600 0.136 0.000 1.062 41 K CA -0.547 55.806 56.287 0.110 0.000 0.918 41 K CB 1.247 33.810 32.500 0.104 0.000 1.055 41 K HN 0.745 nan 8.250 nan 0.000 0.477 42 V N 3.764 123.682 119.914 0.006 0.000 2.583 42 V HA 0.258 4.381 4.120 0.005 0.000 0.287 42 V C 0.331 176.109 176.094 -0.525 0.000 1.051 42 V CA -0.593 61.467 62.300 -0.399 0.000 1.010 42 V CB 1.025 32.501 31.823 -0.578 0.000 0.988 42 V HN 0.928 nan 8.190 nan 0.000 0.478 43 A N 5.102 127.423 122.820 -0.832 0.000 2.331 43 A HA 0.701 5.023 4.320 0.005 0.000 0.283 43 A C -1.036 176.053 177.584 -0.825 0.000 1.142 43 A CA -0.250 51.419 52.037 -0.614 0.000 0.812 43 A CB 0.149 18.761 19.000 -0.647 0.000 1.074 43 A HN 0.724 nan 8.150 nan 0.000 0.497 44 Y N 0.821 120.987 120.300 -0.222 0.000 2.364 44 Y HA 0.539 5.091 4.550 0.004 0.000 0.340 44 Y C 0.957 176.874 175.900 0.028 0.000 0.975 44 Y CA -0.141 57.895 58.100 -0.108 0.000 1.089 44 Y CB 2.248 40.679 38.460 -0.048 0.000 1.192 44 Y HN 0.819 nan 8.280 nan 0.000 0.454 45 G N 1.043 109.963 108.800 0.200 0.000 2.410 45 G HA2 0.540 4.503 3.960 0.005 0.000 0.330 45 G HA3 0.540 4.503 3.960 0.005 0.000 0.330 45 G C -0.956 174.148 174.900 0.341 0.000 1.142 45 G CA -0.666 44.604 45.100 0.283 0.000 0.902 45 G HN 0.514 nan 8.290 nan 0.000 0.491 46 S N -0.801 115.078 115.700 0.298 0.000 2.537 46 S HA 0.823 5.296 4.470 0.005 0.000 0.301 46 S C -0.104 174.593 174.600 0.161 0.000 1.092 46 S CA -0.321 57.962 58.200 0.139 0.000 1.048 46 S CB 1.762 64.962 63.200 0.000 0.000 1.053 46 S HN 1.285 nan 8.310 nan 0.000 0.501 47 A N 1.929 124.713 122.820 -0.060 0.000 2.517 47 A HA 0.725 5.047 4.320 0.005 0.000 0.297 47 A C -1.119 176.361 177.584 -0.174 0.000 1.050 47 A CA -0.735 51.241 52.037 -0.101 0.000 0.694 47 A CB 0.501 19.344 19.000 -0.262 0.000 1.277 47 A HN 0.595 nan 8.150 nan 0.000 0.400 48 F N 1.114 121.032 119.950 -0.054 0.000 2.506 48 F HA 0.394 4.924 4.527 0.004 0.000 0.351 48 F C 0.590 176.337 175.800 -0.088 0.000 1.136 48 F CA 0.644 58.609 58.000 -0.057 0.000 1.298 48 F CB 0.619 39.599 39.000 -0.032 0.000 1.145 48 F HN 0.363 nan 8.300 nan 0.000 0.593 49 L N 4.107 125.383 121.223 0.089 0.000 2.325 49 L HA 0.461 4.803 4.340 0.005 0.000 0.278 49 L C -2.192 174.640 176.870 -0.064 0.000 1.023 49 L CA -2.171 52.641 54.840 -0.048 0.000 0.811 49 L CB 1.414 43.401 42.059 -0.121 0.000 1.249 49 L HN 0.367 nan 8.230 nan 0.000 0.431 50 P HA 0.053 nan 4.420 nan 0.000 0.270 50 P C -0.249 176.893 177.300 -0.263 0.000 1.223 50 P CA -0.233 62.759 63.100 -0.181 0.000 0.785 50 P CB 0.655 32.217 31.700 -0.230 0.000 0.923 51 D N 0.415 120.765 120.400 -0.084 0.000 2.149 51 D HA -0.170 4.473 4.640 0.005 0.000 0.198 51 D C 1.425 177.712 176.300 -0.021 0.000 0.990 51 D CA 1.387 55.374 54.000 -0.022 0.000 0.839 51 D CB -0.637 40.200 40.800 0.062 0.000 0.948 51 D HN 0.537 nan 8.370 nan 0.000 0.460 52 F N -0.031 119.930 119.950 0.019 0.000 2.502 52 F HA 0.156 4.686 4.527 0.004 0.000 0.298 52 F C 0.723 176.530 175.800 0.012 0.000 1.111 52 F CA -0.182 57.830 58.000 0.019 0.000 1.445 52 F CB -0.818 38.198 39.000 0.027 0.000 1.081 52 F HN -0.220 nan 8.300 nan 0.000 0.558 53 I N 2.500 122.777 120.570 -0.489 0.000 2.598 53 I HA 0.021 4.193 4.170 0.005 0.000 0.284 53 I C 0.069 176.118 176.117 -0.114 0.000 1.140 53 I CA 0.509 61.624 61.300 -0.309 0.000 1.420 53 I CB 0.465 38.215 38.000 -0.417 0.000 1.387 53 I HN 0.273 nan 8.210 nan 0.000 0.553 54 Q N 5.727 125.502 119.800 -0.042 0.000 2.257 54 Q HA 0.530 4.873 4.340 0.005 0.000 0.262 54 Q C -0.859 175.123 176.000 -0.031 0.000 0.997 54 Q CA -1.056 54.736 55.803 -0.018 0.000 0.873 54 Q CB 2.255 31.005 28.738 0.020 0.000 1.312 54 Q HN 0.505 nan 8.270 nan 0.000 0.450 55 L N 1.274 122.481 121.223 -0.027 0.000 2.534 55 L HA 0.116 4.459 4.340 0.005 0.000 0.271 55 L C 1.132 177.990 176.870 -0.021 0.000 1.178 55 L CA 0.930 55.752 54.840 -0.030 0.000 0.907 55 L CB -0.132 41.911 42.059 -0.026 0.000 1.164 55 L HN 1.113 nan 8.230 nan 0.000 0.482 56 G N 1.727 110.511 108.800 -0.026 0.000 2.352 56 G HA2 -0.209 3.754 3.960 0.005 0.000 0.204 56 G HA3 -0.209 3.754 3.960 0.005 0.000 0.204 56 G C 0.040 174.927 174.900 -0.022 0.000 1.004 56 G CA -0.490 44.599 45.100 -0.018 0.000 0.648 56 G HN 0.571 nan 8.290 nan 0.000 0.491 57 D N 1.866 122.248 120.400 -0.029 0.000 2.443 57 D HA 0.477 5.120 4.640 0.005 0.000 0.239 57 D C 0.416 176.677 176.300 -0.064 0.000 1.136 57 D CA 0.868 54.842 54.000 -0.043 0.000 0.879 57 D CB 0.950 41.719 40.800 -0.051 0.000 1.195 57 D HN 0.145 nan 8.370 nan 0.000 0.443 58 T N 1.078 115.586 114.554 -0.076 0.000 2.767 58 T HA 0.496 4.849 4.350 0.005 0.000 0.284 58 T C 0.111 174.743 174.700 -0.112 0.000 0.973 58 T CA -0.779 61.272 62.100 -0.081 0.000 0.996 58 T CB 0.877 69.708 68.868 -0.061 0.000 0.927 58 T HN 0.228 nan 8.240 nan 0.000 0.456 59 V N 1.045 120.896 119.914 -0.106 0.000 2.864 59 V HA 0.821 4.944 4.120 0.005 0.000 0.314 59 V C -0.174 175.860 176.094 -0.100 0.000 1.073 59 V CA -0.842 61.387 62.300 -0.118 0.000 0.956 59 V CB 1.979 33.721 31.823 -0.135 0.000 1.023 59 V HN 0.742 nan 8.190 nan 0.000 0.435 60 T N 2.869 117.369 114.554 -0.091 0.000 2.771 60 T HA 0.647 4.999 4.350 0.005 0.000 0.281 60 T C -0.347 174.292 174.700 -0.103 0.000 0.982 60 T CA -0.282 61.773 62.100 -0.076 0.000 0.978 60 T CB 1.265 70.109 68.868 -0.041 0.000 0.930 60 T HN 0.718 nan 8.240 nan 0.000 0.447 61 V N 2.950 122.772 119.914 -0.153 0.000 2.459 61 V HA 0.758 4.881 4.120 0.005 0.000 0.295 61 V C 0.036 176.034 176.094 -0.160 0.000 1.029 61 V CA -0.616 61.522 62.300 -0.269 0.000 0.874 61 V CB 1.734 33.208 31.823 -0.581 0.000 0.985 61 V HN 0.881 nan 8.190 nan 0.000 0.438 62 S N 2.625 118.296 115.700 -0.048 0.000 2.572 62 S HA 0.909 5.382 4.470 0.005 0.000 0.274 62 S C -0.276 174.459 174.600 0.225 0.000 1.150 62 S CA 0.392 58.669 58.200 0.128 0.000 0.944 62 S CB 1.472 64.721 63.200 0.081 0.000 1.071 62 S HN 1.601 nan 8.310 nan 0.000 0.479 63 G N 3.340 112.332 108.800 0.320 0.000 2.345 63 G HA2 0.230 4.192 3.960 0.005 0.000 0.285 63 G HA3 0.230 4.192 3.960 0.005 0.000 0.285 63 G C -1.793 173.213 174.900 0.176 0.000 1.297 63 G CA -1.072 44.181 45.100 0.255 0.000 0.875 63 G HN 0.778 nan 8.290 nan 0.000 0.506 64 R N -0.869 119.693 120.500 0.105 0.000 2.590 64 R HA 0.466 4.808 4.340 0.005 0.000 0.274 64 R C -0.384 175.833 176.300 -0.138 0.000 1.061 64 R CA -0.196 55.906 56.100 0.002 0.000 1.081 64 R CB 1.176 31.494 30.300 0.030 0.000 0.984 64 R HN 0.265 nan 8.270 nan 0.000 0.448 65 V N 3.297 123.066 119.914 -0.241 0.000 2.384 65 V HA 0.190 4.313 4.120 0.005 0.000 0.287 65 V C -0.163 175.854 176.094 -0.129 0.000 1.020 65 V CA -0.584 61.506 62.300 -0.350 0.000 0.850 65 V CB 1.408 32.916 31.823 -0.527 0.000 0.987 65 V HN 0.682 nan 8.190 nan 0.000 0.436 66 Q N 3.042 122.794 119.800 -0.080 0.000 2.316 66 Q HA 0.745 5.088 4.340 0.005 0.000 0.264 66 Q C -0.414 175.583 176.000 -0.006 0.000 0.987 66 Q CA -0.639 55.150 55.803 -0.024 0.000 0.852 66 Q CB 1.855 30.582 28.738 -0.020 0.000 1.287 66 Q HN 0.899 nan 8.270 nan 0.000 0.448 67 A N 4.451 127.273 122.820 0.004 0.000 2.269 67 A HA 0.402 4.725 4.320 0.005 0.000 0.302 67 A C -0.783 176.739 177.584 -0.103 0.000 1.266 67 A CA -0.395 51.588 52.037 -0.090 0.000 0.894 67 A CB 0.387 19.352 19.000 -0.058 0.000 1.147 67 A HN 0.696 nan 8.150 nan 0.000 0.537 68 K N 1.918 122.241 120.400 -0.128 0.000 2.164 68 K HA 0.353 4.676 4.320 0.005 0.000 0.258 68 K C -0.037 176.518 176.600 -0.075 0.000 0.951 68 K CA -0.449 55.791 56.287 -0.077 0.000 0.844 68 K CB 2.070 34.538 32.500 -0.052 0.000 1.099 68 K HN 0.900 nan 8.250 nan 0.000 0.435 74 V N 3.899 123.809 119.914 -0.005 0.000 2.495 74 V HA 0.632 4.755 4.120 0.005 0.000 0.298 74 V C -1.273 174.676 176.094 -0.243 0.000 1.031 74 V CA -0.474 61.721 62.300 -0.175 0.000 0.871 74 V CB 1.673 33.319 31.823 -0.294 0.000 0.988 74 V HN 0.859 nan 8.190 nan 0.000 0.432 75 N N 4.094 122.619 118.700 -0.293 0.000 2.258 75 N HA 0.566 5.309 4.740 0.005 0.000 0.299 75 N C -2.000 173.299 175.510 -0.352 0.000 1.047 75 N CA -0.515 52.378 53.050 -0.261 0.000 0.814 75 N CB 1.922 40.358 38.487 -0.085 0.000 1.413 75 N HN 0.666 nan 8.380 nan 0.000 0.478 76 Y N 1.196 121.502 120.300 0.010 0.000 2.454 76 Y HA 0.392 4.945 4.550 0.004 0.000 0.345 76 Y C -0.178 175.703 175.900 -0.032 0.000 0.970 76 Y CA -0.768 57.315 58.100 -0.029 0.000 1.204 76 Y CB 0.390 38.830 38.460 -0.034 0.000 1.122 76 Y HN 0.323 nan 8.280 nan 0.000 0.514 77 N N 3.005 121.737 118.700 0.053 0.000 2.321 77 N HA 0.328 5.071 4.740 0.005 0.000 0.299 77 N C -1.194 174.317 175.510 0.001 0.000 1.048 77 N CA -0.805 52.276 53.050 0.052 0.000 0.836 77 N CB 1.404 39.902 38.487 0.019 0.000 1.269 77 N HN 0.372 nan 8.380 nan 0.000 0.486 78 F N 0.633 120.588 119.950 0.007 0.000 2.456 78 F HA 0.152 4.680 4.527 0.003 0.000 0.358 78 F C 0.741 176.522 175.800 -0.033 0.000 1.095 78 F CA -0.477 57.527 58.000 0.007 0.000 1.216 78 F CB 0.733 39.741 39.000 0.015 0.000 1.125 78 F HN 0.050 nan 8.300 nan 0.000 0.549 79 V N 5.392 125.372 119.914 0.111 0.000 2.348 79 V HA 0.140 4.263 4.120 0.005 0.000 0.270 79 V C -0.419 175.748 176.094 0.121 0.000 1.037 79 V CA -1.071 61.231 62.300 0.004 0.000 0.872 79 V CB -0.319 31.526 31.823 0.036 0.000 1.002 79 V HN 0.672 nan 8.190 nan 0.000 0.464 80 F N 4.967 125.005 119.950 0.147 0.000 2.694 80 F HA -0.156 4.375 4.527 0.006 0.000 0.215 80 F C -1.156 174.715 175.800 0.120 0.000 1.032 80 F CA -0.233 57.836 58.000 0.115 0.000 0.871 80 F CB -1.716 37.329 39.000 0.075 0.000 0.776 80 F HN 0.429 nan 8.300 nan 0.000 0.850 81 P HA 0.208 nan 4.420 nan 0.000 0.276 81 P C 0.086 177.464 177.300 0.130 0.000 1.244 81 P CA -0.305 62.912 63.100 0.195 0.000 0.801 81 P CB 0.886 32.656 31.700 0.116 0.000 1.006 82 T N 0.787 115.400 114.554 0.098 0.000 2.851 82 T HA 0.313 4.666 4.350 0.005 0.000 0.298 82 T C -0.034 174.674 174.700 0.014 0.000 0.977 82 T CA -0.062 62.077 62.100 0.064 0.000 1.126 82 T CB 0.132 69.037 68.868 0.063 0.000 0.916 82 T HN 0.125 nan 8.240 nan 0.000 0.529 83 V N 4.829 124.752 119.914 0.014 0.000 2.577 83 V HA 0.523 4.646 4.120 0.005 0.000 0.303 83 V C -0.282 175.819 176.094 0.012 0.000 1.042 83 V CA -0.919 61.364 62.300 -0.028 0.000 0.872 83 V CB 1.716 33.503 31.823 -0.060 0.000 0.998 83 V HN 0.985 nan 8.190 nan 0.000 0.423 84 E N 3.133 123.328 120.200 -0.008 0.000 2.314 84 E HA 0.554 4.906 4.350 0.005 0.000 0.272 84 E C -1.117 175.452 176.600 -0.052 0.000 0.884 84 E CA -1.109 55.305 56.400 0.024 0.000 0.753 84 E CB 2.741 32.462 29.700 0.034 0.000 1.213 84 E HN 0.474 nan 8.360 nan 0.000 0.432 85 K N 1.920 122.281 120.400 -0.064 0.000 2.298 85 K HA 0.226 4.549 4.320 0.005 0.000 0.280 85 K C -0.779 175.530 176.600 -0.486 0.000 1.032 85 K CA -0.471 55.663 56.287 -0.254 0.000 0.958 85 K CB 1.011 33.373 32.500 -0.231 0.000 0.978 85 K HN 0.424 nan 8.250 nan 0.000 0.472 86 V N 5.424 125.098 119.914 -0.400 0.000 2.394 86 V HA 0.270 4.393 4.120 0.005 0.000 0.282 86 V C -0.491 175.374 176.094 -0.383 0.000 1.031 86 V CA -0.744 61.357 62.300 -0.331 0.000 0.881 86 V CB 0.632 32.378 31.823 -0.128 0.000 0.982 86 V HN 0.540 nan 8.190 nan 0.000 0.451 87 F N 5.339 125.307 119.950 0.029 0.000 2.421 87 F HA 0.571 5.099 4.527 0.002 0.000 0.358 87 F C 0.279 176.090 175.800 0.018 0.000 1.115 87 F CA -0.299 57.715 58.000 0.025 0.000 1.160 87 F CB 0.527 39.540 39.000 0.020 0.000 1.123 87 F HN 0.235 nan 8.300 nan 0.000 0.508 88 I N 2.897 123.563 120.570 0.160 0.000 2.499 88 I HA 0.368 4.541 4.170 0.005 0.000 0.288 88 I C -0.278 175.891 176.117 0.086 0.000 1.048 88 I CA -0.234 61.120 61.300 0.091 0.000 1.062 88 I CB 2.198 40.223 38.000 0.041 0.000 1.238 88 I HN 0.535 nan 8.210 nan 0.000 0.426 89 T N 3.773 118.367 114.554 0.066 0.000 2.905 89 T HA 0.420 4.773 4.350 0.005 0.000 0.283 89 T C -0.324 174.397 174.700 0.035 0.000 1.031 89 T CA -0.923 61.207 62.100 0.051 0.000 1.002 89 T CB 1.069 69.963 68.868 0.045 0.000 1.200 89 T HN 0.381 nan 8.240 nan 0.000 0.560 90 N N 1.981 120.698 118.700 0.028 0.000 2.518 90 N HA 0.259 5.001 4.740 0.005 0.000 0.283 90 N C -0.613 174.908 175.510 0.018 0.000 1.119 90 N CA -0.353 52.709 53.050 0.021 0.000 0.983 90 N CB 1.101 39.598 38.487 0.017 0.000 1.139 90 N HN 0.660 nan 8.380 nan 0.000 0.465 91 D N -0.148 120.262 120.400 0.016 0.000 2.357 91 D HA 0.075 4.718 4.640 0.005 0.000 0.242 91 D C 0.804 177.111 176.300 0.011 0.000 1.153 91 D CA -0.157 53.852 54.000 0.014 0.000 0.918 91 D CB 0.653 41.461 40.800 0.013 0.000 1.181 91 D HN 0.241 nan 8.370 nan 0.000 0.435 92 N N 0.558 119.264 118.700 0.010 0.000 2.515 92 N HA -0.001 4.742 4.740 0.005 0.000 0.191 92 N C -0.606 174.908 175.510 0.007 0.000 1.182 92 N CA 0.201 53.256 53.050 0.008 0.000 0.879 92 N CB -0.008 38.483 38.487 0.007 0.000 0.984 92 N HN 0.403 nan 8.380 nan 0.000 0.453 93 S N 0.000 115.704 115.700 0.007 0.000 2.498 93 S HA 0.000 4.473 4.470 0.005 0.000 0.327 93 S CA 0.000 58.204 58.200 0.006 0.000 1.107 93 S CB 0.000 63.203 63.200 0.006 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517