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 2cou_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFKV PPFQDCILSF LGFSDEEKHS MEEMTEMQGG SYLPVGDERC DATA SEQUENCE THLIVEENTV KDLPFEPSKK LFVVKQEWFW GSIQMDARAG ETMYLYEKAN DATA SEQUENCE TPESGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 2.473 118.169 115.700 -0.007 0.000 2.548 2 S HA 0.304 4.770 4.470 -0.007 0.000 0.277 2 S C -0.094 174.501 174.600 -0.008 0.000 1.315 2 S CA -0.085 58.110 58.200 -0.007 0.000 1.050 2 S CB 0.607 63.802 63.200 -0.008 0.000 0.918 2 S HN 0.052 8.357 8.310 -0.008 0.000 0.497 3 S N 3.493 119.188 115.700 -0.009 0.000 2.766 3 S HA 0.156 4.621 4.470 -0.008 0.000 0.307 3 S C -0.197 174.395 174.600 -0.014 0.000 1.121 3 S CA -0.382 57.812 58.200 -0.010 0.000 0.980 3 S CB 0.769 63.963 63.200 -0.010 0.000 1.159 3 S HN -0.065 8.240 8.310 -0.009 0.000 0.546 4 G N 0.982 109.772 108.800 -0.016 0.000 4.613 4 G HA2 0.049 3.994 3.960 -0.024 0.000 0.232 4 G HA3 0.049 3.999 3.960 -0.017 0.000 0.232 4 G C -1.481 173.403 174.900 -0.027 0.000 0.947 4 G CA 0.594 45.681 45.100 -0.021 0.000 0.715 4 G HN 0.023 8.304 8.290 -0.014 0.000 0.518 5 S N 2.176 117.854 115.700 -0.037 0.000 2.669 5 S HA 0.202 4.646 4.470 -0.044 0.000 0.315 5 S C -0.206 174.344 174.600 -0.084 0.000 1.106 5 S CA 0.022 58.191 58.200 -0.050 0.000 1.107 5 S CB 1.088 64.264 63.200 -0.041 0.000 0.990 5 S HN 0.046 8.334 8.310 -0.037 0.000 0.471 6 S N 6.526 122.169 115.700 -0.095 0.000 3.158 6 S HA 0.160 4.529 4.470 -0.168 0.000 0.215 6 S C -0.680 173.800 174.600 -0.200 0.000 1.359 6 S CA 0.059 58.173 58.200 -0.144 0.000 0.974 6 S CB -0.146 62.990 63.200 -0.106 0.000 1.336 6 S HN 0.552 8.819 8.310 -0.073 0.000 0.488 7 G N 0.818 109.452 108.800 -0.278 0.000 2.601 7 G HA2 0.049 3.755 3.960 -0.423 0.000 0.291 7 G HA3 0.049 3.915 3.960 -0.158 0.000 0.291 7 G C -1.723 172.953 174.900 -0.372 0.000 1.456 7 G CA -0.098 44.810 45.100 -0.320 0.000 0.804 7 G HN -0.214 7.920 8.290 -0.260 0.000 0.499 8 F N -1.195 118.750 119.950 -0.007 0.000 2.664 8 F HA 0.008 4.532 4.527 -0.006 0.000 0.301 8 F C -0.789 175.003 175.800 -0.012 0.000 1.126 8 F CA -0.422 57.573 58.000 -0.008 0.000 1.373 8 F CB 0.515 39.511 39.000 -0.008 0.000 1.042 8 F HN -0.129 8.155 8.300 -0.027 0.000 0.535 9 K N 1.235 121.687 120.400 0.086 0.000 2.203 9 K HA 0.299 4.655 4.320 0.059 0.000 0.251 9 K C -1.452 175.154 176.600 0.011 0.000 0.944 9 K CA -0.720 55.595 56.287 0.046 0.000 0.829 9 K CB 1.292 33.808 32.500 0.027 0.000 1.125 9 K HN -0.547 7.612 8.250 0.024 0.106 0.430 10 V N 2.646 122.560 119.914 -0.000 0.000 2.709 10 V HA 0.323 4.436 4.120 -0.010 0.000 0.308 10 V C -1.503 174.566 176.094 -0.042 0.000 1.062 10 V CA -4.468 57.825 62.300 -0.013 0.000 0.901 10 V CB 1.706 33.529 31.823 -0.000 0.000 1.003 10 V HN 0.087 8.276 8.190 -0.001 0.000 0.425 11 P HA 0.387 4.734 4.420 -0.122 0.000 0.272 11 P C -1.209 175.998 177.300 -0.154 0.000 1.230 11 P CA -1.510 61.534 63.100 -0.093 0.000 0.788 11 P CB -0.298 31.382 31.700 -0.034 0.000 0.949 12 P HA -0.004 4.229 4.420 -0.312 0.000 0.234 12 P C -1.785 175.234 177.300 -0.468 0.000 1.167 12 P CA 1.195 63.989 63.100 -0.509 0.000 0.763 12 P CB -0.000 31.190 31.700 -0.849 0.000 0.835 13 F N -5.660 114.279 119.950 -0.019 0.000 2.775 13 F HA 0.225 4.761 4.527 0.015 0.000 0.313 13 F C -1.122 174.683 175.800 0.009 0.000 1.121 13 F CA -3.373 54.635 58.000 0.012 0.000 1.206 13 F CB -0.246 38.786 39.000 0.053 0.000 1.052 13 F HN -0.665 7.458 8.300 -0.153 0.086 0.524 14 Q N 2.618 122.495 119.800 0.128 0.000 2.339 14 Q HA -0.338 4.160 4.340 0.082 -0.110 0.308 14 Q C 0.755 176.809 176.000 0.089 0.000 1.097 14 Q CA 1.438 57.292 55.803 0.085 0.000 1.007 14 Q CB -0.498 28.266 28.738 0.044 0.000 1.051 14 Q HN -0.715 7.432 8.270 0.060 0.159 0.381 15 D N 3.208 123.654 120.400 0.076 0.000 2.751 15 D HA -0.372 4.295 4.640 0.045 0.000 0.233 15 D C -1.589 174.755 176.300 0.073 0.000 1.149 15 D CA 1.735 55.772 54.000 0.061 0.000 0.682 15 D CB -0.505 40.327 40.800 0.054 0.000 1.068 15 D HN 0.737 9.150 8.370 0.072 0.000 0.429 16 C N -2.831 116.517 119.300 0.079 0.000 2.397 16 C HA 0.286 4.780 4.460 0.057 0.000 0.325 16 C C -1.150 173.824 174.990 -0.027 0.000 1.201 16 C CA -0.889 58.151 59.018 0.037 0.000 1.377 16 C CB 2.504 30.252 27.740 0.014 0.000 2.038 16 C HN 0.080 8.295 8.230 0.103 0.077 0.457 17 I N 4.618 125.161 120.570 -0.046 0.000 2.566 17 I HA 0.478 4.786 4.170 -0.122 -0.211 0.303 17 I C -1.244 174.757 176.117 -0.194 0.000 0.983 17 I CA -0.777 60.457 61.300 -0.110 0.000 1.235 17 I CB 2.133 40.082 38.000 -0.085 0.000 1.386 17 I HN -0.124 8.095 8.210 0.016 0.000 0.494 18 L N 3.542 124.570 121.223 -0.324 0.000 2.409 18 L HA 0.469 4.731 4.340 -0.365 -0.141 0.272 18 L C -0.933 175.436 176.870 -0.835 0.000 0.980 18 L CA -1.554 52.971 54.840 -0.525 0.000 0.826 18 L CB 1.585 43.285 42.059 -0.599 0.000 1.268 18 L HN -0.118 7.939 8.230 -0.289 0.000 0.407 19 S N 2.529 117.811 115.700 -0.697 0.000 2.451 19 S HA 0.383 4.429 4.470 -0.706 0.000 0.301 19 S C -1.226 172.983 174.600 -0.653 0.000 1.116 19 S CA -1.244 56.572 58.200 -0.640 0.000 1.093 19 S CB 1.894 64.925 63.200 -0.282 0.000 1.017 19 S HN -0.141 7.889 8.310 -0.467 0.000 0.482 20 F N 1.537 121.432 119.950 -0.092 0.000 2.444 20 F HA 0.834 5.687 4.527 0.112 -0.260 0.342 20 F C 0.001 175.873 175.800 0.121 0.000 1.121 20 F CA -1.648 56.373 58.000 0.035 0.000 0.997 20 F CB 2.042 40.963 39.000 -0.132 0.000 1.130 20 F HN 0.306 8.332 8.300 -0.456 0.000 0.454 21 L N 3.681 125.084 121.223 0.301 0.000 2.404 21 L HA 0.398 4.807 4.340 0.114 0.000 0.272 21 L C -1.309 175.514 176.870 -0.077 0.000 0.980 21 L CA -0.798 54.100 54.840 0.096 0.000 0.836 21 L CB 2.777 44.851 42.059 0.025 0.000 1.238 21 L HN -0.283 8.166 8.230 0.366 0.000 0.408 22 G N 5.812 114.566 108.800 -0.077 0.000 3.131 22 G HA2 -0.300 3.582 3.960 -0.130 0.000 0.198 22 G HA3 -0.300 3.413 3.960 -0.413 0.000 0.198 22 G C -0.943 173.848 174.900 -0.182 0.000 1.435 22 G CA -0.071 44.893 45.100 -0.226 0.000 1.016 22 G HN 0.234 8.544 8.290 0.032 0.000 0.499 23 F N 0.646 120.615 119.950 0.031 0.000 2.628 23 F HA -0.255 4.295 4.527 0.039 0.000 0.346 23 F C 0.729 176.540 175.800 0.018 0.000 1.188 23 F CA 0.609 58.624 58.000 0.025 0.000 1.376 23 F CB -0.218 38.778 39.000 -0.008 0.000 1.104 23 F HN -0.323 7.556 8.300 -0.702 0.000 0.616 24 S N -0.409 115.413 115.700 0.203 0.000 2.576 24 S HA -0.035 4.489 4.470 0.091 0.000 0.276 24 S C 1.154 175.819 174.600 0.110 0.000 1.339 24 S CA 0.483 58.754 58.200 0.119 0.000 1.039 24 S CB 1.525 64.779 63.200 0.091 0.000 0.902 24 S HN -0.235 8.394 8.310 0.231 -0.180 0.516 25 D N 4.080 124.527 120.400 0.078 0.000 2.276 25 D HA -0.405 4.271 4.640 0.060 0.000 0.200 25 D C 1.514 177.864 176.300 0.084 0.000 1.004 25 D CA 4.265 58.303 54.000 0.065 0.000 0.898 25 D CB -0.107 40.720 40.800 0.044 0.000 0.906 25 D HN 0.597 9.007 8.370 0.066 0.000 0.457 26 E N -1.065 119.183 120.200 0.080 0.000 2.021 26 E HA -0.231 4.175 4.350 0.094 0.000 0.189 26 E C 2.208 178.838 176.600 0.050 0.000 0.980 26 E CA 3.264 59.707 56.400 0.072 0.000 0.803 26 E CB -0.561 29.170 29.700 0.052 0.000 0.766 26 E HN 0.409 8.760 8.360 0.075 0.054 0.449 27 E N 0.043 120.280 120.200 0.061 0.000 2.085 27 E HA -0.310 4.064 4.350 0.040 0.000 0.194 27 E C 2.510 179.036 176.600 -0.124 0.000 0.994 27 E CA 3.120 59.542 56.400 0.038 0.000 0.801 27 E CB -0.310 29.483 29.700 0.155 0.000 0.743 27 E HN 0.145 8.558 8.360 0.087 0.000 0.453 28 K N -0.870 119.482 120.400 -0.081 0.000 2.002 28 K HA -0.278 3.691 4.320 -0.585 0.000 0.209 28 K C 1.756 178.246 176.600 -0.185 0.000 1.048 28 K CA 2.591 58.749 56.287 -0.216 0.000 0.930 28 K CB -0.148 32.373 32.500 0.034 0.000 0.714 28 K HN 0.106 8.376 8.250 0.049 0.009 0.438 29 H N 0.776 119.748 119.070 -0.163 0.000 2.267 29 H HA -0.399 4.035 4.556 -0.202 0.000 0.291 29 H C 2.266 177.468 175.328 -0.209 0.000 1.094 29 H CA 2.885 58.831 56.048 -0.170 0.000 1.227 29 H CB 0.080 29.784 29.762 -0.095 0.000 1.351 29 H HN -0.543 7.794 8.280 0.095 0.000 0.483 30 S N -1.810 113.828 115.700 -0.103 0.000 2.389 30 S HA -0.388 3.967 4.470 -0.191 0.000 0.231 30 S C 2.438 176.955 174.600 -0.138 0.000 1.052 30 S CA 3.707 61.824 58.200 -0.138 0.000 1.053 30 S CB -0.284 62.883 63.200 -0.054 0.000 0.886 30 S HN -0.364 7.912 8.310 -0.057 0.000 0.456 31 M N 0.525 119.908 119.600 -0.362 0.000 2.132 31 M HA -0.365 3.957 4.480 -0.264 0.000 0.263 31 M C 1.717 177.883 176.300 -0.223 0.000 1.065 31 M CA 3.742 58.666 55.300 -0.626 0.000 1.122 31 M CB -0.140 31.183 32.600 -2.128 0.000 1.365 31 M HN -0.441 7.484 8.290 -0.433 0.105 0.411 32 E N -0.068 120.001 120.200 -0.218 0.000 2.033 32 E HA -0.425 3.784 4.350 -0.234 0.000 0.199 32 E C 2.882 179.265 176.600 -0.362 0.000 1.011 32 E CA 3.355 59.464 56.400 -0.484 0.000 0.815 32 E CB -0.468 28.631 29.700 -1.001 0.000 0.755 32 E HN -0.048 8.065 8.360 -0.280 0.079 0.451 33 E N -2.237 117.863 120.200 -0.167 0.000 2.085 33 E HA -0.285 4.141 4.350 0.126 0.000 0.194 33 E C 2.457 179.132 176.600 0.125 0.000 0.994 33 E CA 2.466 58.891 56.400 0.041 0.000 0.801 33 E CB -0.247 29.469 29.700 0.026 0.000 0.743 33 E HN -0.368 7.919 8.360 -0.123 0.000 0.453 34 M N 0.529 120.203 119.600 0.124 0.000 2.082 34 M HA -0.399 4.166 4.480 0.141 0.000 0.258 34 M C 1.681 178.152 176.300 0.285 0.000 1.071 34 M CA 3.575 58.992 55.300 0.196 0.000 1.103 34 M CB -0.333 32.417 32.600 0.250 0.000 1.307 34 M HN -0.148 8.106 8.290 0.064 0.074 0.409 35 T N 0.327 115.122 114.554 0.401 0.000 2.649 35 T HA -0.478 4.207 4.350 0.559 0.000 0.268 35 T C 2.409 177.320 174.700 0.352 0.000 1.036 35 T CA 4.824 67.182 62.100 0.431 0.000 1.157 35 T CB -0.970 68.100 68.868 0.336 0.000 0.861 35 T HN 0.115 8.599 8.240 0.407 0.000 0.445 36 E N 0.588 120.974 120.200 0.311 0.000 2.047 36 E HA -0.243 4.436 4.350 0.202 -0.208 0.191 36 E C 2.447 179.149 176.600 0.171 0.000 0.987 36 E CA 2.899 59.438 56.400 0.231 0.000 0.799 36 E CB -0.216 29.632 29.700 0.246 0.000 0.752 36 E HN -0.579 7.984 8.360 0.348 0.006 0.449 37 M N -2.756 116.939 119.600 0.158 0.000 2.108 37 M HA -0.315 4.216 4.480 0.085 0.000 0.261 37 M C 2.197 178.549 176.300 0.088 0.000 1.066 37 M CA 2.823 58.185 55.300 0.104 0.000 1.107 37 M CB -0.146 32.507 32.600 0.088 0.000 1.356 37 M HN -0.822 7.495 8.290 0.179 0.080 0.406 38 Q N -5.015 114.859 119.800 0.123 0.000 2.083 38 Q HA -0.104 4.238 4.340 0.002 0.000 0.198 38 Q C 1.186 177.226 176.000 0.066 0.000 0.969 38 Q CA 0.954 56.796 55.803 0.066 0.000 0.838 38 Q CB 1.281 30.062 28.738 0.072 0.000 0.900 38 Q HN -0.154 8.219 8.270 0.184 0.007 0.436 39 G N -3.852 105.041 108.800 0.154 0.000 2.370 39 G HA2 -0.153 3.865 3.960 0.097 0.000 0.225 39 G HA3 -0.153 3.849 3.960 0.071 0.000 0.225 39 G C -2.082 172.932 174.900 0.190 0.000 1.109 39 G CA -0.108 45.065 45.100 0.123 0.000 0.871 39 G HN -0.088 8.338 8.290 0.228 0.000 0.498 40 G N -3.036 105.915 108.800 0.252 0.000 2.921 40 G HA2 0.760 4.915 3.960 0.174 0.000 0.291 40 G HA3 0.760 4.905 3.960 0.307 0.000 0.291 40 G C -2.692 172.279 174.900 0.117 0.000 1.370 40 G CA -1.193 44.040 45.100 0.221 0.000 0.847 40 G HN 0.002 8.351 8.290 0.260 0.096 0.532 41 S N -1.699 114.020 115.700 0.032 0.000 2.677 41 S HA 0.419 4.837 4.470 -0.087 0.000 0.304 41 S C -1.985 172.580 174.600 -0.058 0.000 1.108 41 S CA -0.775 57.382 58.200 -0.072 0.000 0.944 41 S CB 3.702 66.823 63.200 -0.132 0.000 1.127 41 S HN -0.336 7.983 8.310 0.016 0.000 0.511 42 Y N -3.729 116.518 120.300 -0.088 0.000 2.433 42 Y HA 0.517 5.038 4.550 -0.257 -0.125 0.337 42 Y C -1.974 173.843 175.900 -0.137 0.000 1.026 42 Y CA -1.994 56.011 58.100 -0.159 0.000 1.037 42 Y CB 1.810 40.210 38.460 -0.101 0.000 1.245 42 Y HN 0.169 8.038 8.280 -0.685 0.000 0.443 43 L N 2.380 123.574 121.223 -0.049 0.000 2.333 43 L HA 0.572 4.884 4.340 -0.046 0.000 0.263 43 L C -1.557 175.274 176.870 -0.065 0.000 1.014 43 L CA -3.732 51.068 54.840 -0.067 0.000 0.820 43 L CB 2.626 44.618 42.059 -0.111 0.000 1.352 43 L HN 0.239 8.398 8.230 -0.117 0.000 0.421 44 P HA 0.155 4.544 4.420 -0.051 0.000 0.271 44 P C -0.217 177.003 177.300 -0.133 0.000 1.216 44 P CA -0.628 62.429 63.100 -0.072 0.000 0.771 44 P CB 0.257 31.922 31.700 -0.058 0.000 0.864 45 V N 2.381 122.206 119.914 -0.148 0.000 2.872 45 V HA -0.572 3.401 4.120 -0.246 0.000 0.302 45 V C 1.198 177.085 176.094 -0.344 0.000 1.166 45 V CA 2.259 64.415 62.300 -0.239 0.000 1.298 45 V CB 0.214 31.921 31.823 -0.193 0.000 0.894 45 V HN 0.229 8.355 8.190 -0.106 0.000 0.509 46 G N 6.148 114.600 108.800 -0.579 0.000 2.475 46 G HA2 -0.291 3.077 3.960 -0.986 0.000 0.209 46 G HA3 -0.291 3.417 3.960 -0.419 0.000 0.209 46 G C -0.913 173.782 174.900 -0.341 0.000 1.127 46 G CA -0.415 44.329 45.100 -0.593 0.000 0.681 46 G HN 0.192 8.075 8.290 -0.678 0.000 0.517 47 D N 3.837 124.102 120.400 -0.224 0.000 2.426 47 D HA -0.084 4.485 4.640 -0.118 0.000 0.261 47 D C 1.580 177.815 176.300 -0.109 0.000 1.245 47 D CA 0.185 54.102 54.000 -0.139 0.000 0.917 47 D CB 0.494 41.226 40.800 -0.113 0.000 1.123 47 D HN -0.556 7.607 8.370 -0.222 0.074 0.508 48 E N 6.061 126.219 120.200 -0.071 0.000 2.333 48 E HA -0.287 4.056 4.350 -0.011 0.000 0.198 48 E C 0.343 176.927 176.600 -0.027 0.000 1.007 48 E CA 1.927 58.309 56.400 -0.030 0.000 0.845 48 E CB -0.894 28.798 29.700 -0.013 0.000 0.766 48 E HN 0.433 8.751 8.360 -0.069 0.000 0.507 49 R N -2.261 118.214 120.500 -0.040 0.000 2.249 49 R HA -0.204 4.123 4.340 -0.021 0.000 0.230 49 R C 0.475 176.759 176.300 -0.027 0.000 1.121 49 R CA 1.129 57.209 56.100 -0.033 0.000 0.997 49 R CB -0.142 30.130 30.300 -0.047 0.000 0.867 49 R HN -0.726 7.664 8.270 -0.053 -0.152 0.465 50 C N -0.119 119.158 119.300 -0.038 0.000 2.593 50 C HA -0.039 4.400 4.460 -0.035 0.000 0.409 50 C C 0.394 175.397 174.990 0.022 0.000 1.304 50 C CA 0.901 59.901 59.018 -0.030 0.000 2.007 50 C CB 0.930 28.629 27.740 -0.068 0.000 2.614 50 C HN -0.326 7.702 8.230 -0.051 0.171 0.585 51 T N -2.081 112.529 114.554 0.094 0.000 3.033 51 T HA -0.072 4.336 4.350 0.096 0.000 0.248 51 T C -0.841 173.960 174.700 0.168 0.000 1.040 51 T CA 1.341 63.556 62.100 0.191 0.000 1.133 51 T CB 0.952 70.039 68.868 0.363 0.000 0.895 51 T HN 0.065 8.357 8.240 0.086 0.000 0.465 52 H N 1.309 120.348 119.070 -0.052 0.000 2.569 52 H HA 0.572 5.242 4.556 -0.039 -0.138 0.357 52 H C -1.806 173.419 175.328 -0.172 0.000 1.153 52 H CA -0.874 55.099 56.048 -0.125 0.000 1.193 52 H CB 3.017 32.611 29.762 -0.280 0.000 1.602 52 H HN -0.556 7.870 8.280 0.243 0.000 0.523 53 L N 3.181 124.370 121.223 -0.056 0.000 2.377 53 L HA 0.647 4.920 4.340 -0.112 0.000 0.270 53 L C -2.005 174.822 176.870 -0.073 0.000 0.991 53 L CA -1.299 53.500 54.840 -0.068 0.000 0.851 53 L CB 2.447 44.509 42.059 0.006 0.000 1.218 53 L HN 0.384 8.572 8.230 -0.069 0.000 0.420 54 I N 8.798 129.327 120.570 -0.069 0.000 2.287 54 I HA 0.348 4.771 4.170 0.068 -0.213 0.290 54 I C -1.671 174.544 176.117 0.163 0.000 1.069 54 I CA -0.798 60.550 61.300 0.080 0.000 1.237 54 I CB 0.295 38.414 38.000 0.198 0.000 1.418 54 I HN 0.988 9.004 8.210 -0.163 0.096 0.481 55 V N 7.881 127.794 119.914 -0.003 0.000 2.547 55 V HA 0.367 4.461 4.120 -0.043 0.000 0.299 55 V C -2.284 173.728 176.094 -0.136 0.000 1.040 55 V CA -2.784 59.424 62.300 -0.153 0.000 0.913 55 V CB 3.815 35.330 31.823 -0.514 0.000 0.992 55 V HN 0.263 8.415 8.190 -0.063 0.000 0.449 56 E N 7.869 127.896 120.200 -0.289 0.000 1.865 56 E HA 0.011 4.344 4.350 -0.029 0.000 0.269 56 E C 0.047 176.584 176.600 -0.105 0.000 1.177 56 E CA -0.887 55.348 56.400 -0.275 0.000 0.932 56 E CB 0.094 29.322 29.700 -0.786 0.000 1.066 56 E HN -0.224 7.884 8.360 -0.419 0.000 0.405 57 E N 6.807 127.054 120.200 0.079 0.000 2.463 57 E HA -0.366 4.325 4.350 0.273 -0.177 0.201 57 E C 0.852 177.529 176.600 0.128 0.000 1.045 57 E CA 2.093 58.627 56.400 0.224 0.000 0.872 57 E CB -0.445 29.491 29.700 0.392 0.000 0.797 57 E HN -0.061 8.383 8.360 0.140 0.000 0.538 58 N N -2.147 116.596 118.700 0.072 0.000 2.171 58 N HA -0.178 4.607 4.740 0.075 0.000 0.184 58 N C 0.763 176.287 175.510 0.022 0.000 1.021 58 N CA 3.075 56.159 53.050 0.056 0.000 0.854 58 N CB 0.325 38.849 38.487 0.061 0.000 0.994 58 N HN -0.154 8.163 8.380 0.051 0.093 0.426 59 T N -2.838 111.702 114.554 -0.022 0.000 3.043 59 T HA 0.196 4.544 4.350 -0.004 0.000 0.272 59 T C -0.858 173.825 174.700 -0.029 0.000 0.990 59 T CA -0.980 61.103 62.100 -0.029 0.000 0.897 59 T CB 0.629 69.464 68.868 -0.055 0.000 1.111 59 T HN -0.691 7.511 8.240 -0.062 0.000 0.529 60 V N 3.466 123.366 119.914 -0.024 0.000 2.417 60 V HA 0.157 4.271 4.120 -0.010 0.000 0.291 60 V C -0.969 175.181 176.094 0.094 0.000 1.024 60 V CA -0.430 61.867 62.300 -0.005 0.000 0.861 60 V CB 1.174 32.944 31.823 -0.089 0.000 0.985 60 V HN 0.153 8.332 8.190 -0.019 0.000 0.436 61 K N 5.021 125.476 120.400 0.092 0.000 2.240 61 K HA 0.028 4.431 4.320 0.138 0.000 0.202 61 K C -1.345 175.353 176.600 0.163 0.000 1.053 61 K CA 1.810 58.167 56.287 0.118 0.000 0.973 61 K CB 1.221 33.757 32.500 0.060 0.000 0.924 61 K HN 0.405 8.688 8.250 0.056 0.000 0.477 62 D N -3.338 117.133 120.400 0.118 0.000 2.732 62 D HA 0.175 4.919 4.640 0.173 0.000 0.229 62 D C -0.777 175.569 176.300 0.078 0.000 1.152 62 D CA -1.067 52.999 54.000 0.111 0.000 0.854 62 D CB 2.356 43.189 40.800 0.055 0.000 1.590 62 D HN -0.420 7.998 8.370 0.080 0.000 0.468 63 L N 1.188 122.447 121.223 0.061 0.000 2.397 63 L HA 0.267 4.638 4.340 0.052 0.000 0.271 63 L C 0.198 177.115 176.870 0.078 0.000 1.148 63 L CA -1.006 53.856 54.840 0.037 0.000 0.825 63 L CB -0.018 41.985 42.059 -0.093 0.000 1.117 63 L HN 0.201 8.476 8.230 0.076 0.000 0.456 64 P HA -0.058 4.424 4.420 0.103 0.000 0.239 64 P C -1.495 175.965 177.300 0.266 0.000 1.184 64 P CA 1.032 64.236 63.100 0.174 0.000 0.760 64 P CB 0.172 31.956 31.700 0.140 0.000 0.884 65 F N -3.211 116.730 119.950 -0.015 0.000 2.685 65 F HA 0.303 4.822 4.527 -0.015 0.000 0.315 65 F C -2.739 173.052 175.800 -0.014 0.000 1.126 65 F CA -2.743 55.247 58.000 -0.017 0.000 0.950 65 F CB 1.389 40.374 39.000 -0.025 0.000 1.360 65 F HN -0.722 7.661 8.300 0.296 0.094 0.469 66 E N 1.873 121.937 120.200 -0.227 0.000 2.167 66 E HA 0.283 4.379 4.350 -0.423 0.000 0.247 66 E C -1.672 174.727 176.600 -0.334 0.000 0.961 66 E CA -3.704 52.503 56.400 -0.322 0.000 0.797 66 E CB 0.243 29.869 29.700 -0.123 0.000 1.182 66 E HN 0.153 8.544 8.360 0.052 0.000 0.437 67 P HA 0.107 4.535 4.420 0.012 0.000 0.272 67 P C -0.776 176.425 177.300 -0.166 0.000 1.230 67 P CA -0.627 62.297 63.100 -0.292 0.000 0.788 67 P CB 1.023 32.488 31.700 -0.392 0.000 0.949 68 S N -0.152 115.494 115.700 -0.089 0.000 2.632 68 S HA 0.003 4.412 4.470 -0.101 0.000 0.267 68 S C 1.020 175.522 174.600 -0.164 0.000 1.276 68 S CA -0.269 57.867 58.200 -0.106 0.000 0.998 68 S CB 1.094 64.249 63.200 -0.076 0.000 0.953 68 S HN -0.095 8.197 8.310 -0.031 0.000 0.547 69 K N 3.409 123.708 120.400 -0.169 0.000 2.152 69 K HA -0.339 3.845 4.320 -0.226 0.000 0.206 69 K C 0.382 176.748 176.600 -0.390 0.000 1.048 69 K CA 2.308 58.457 56.287 -0.231 0.000 0.933 69 K CB -0.464 31.934 32.500 -0.169 0.000 0.721 69 K HN 0.364 8.534 8.250 -0.132 0.000 0.447 70 K N -3.624 116.585 120.400 -0.317 0.000 2.074 70 K HA -0.280 3.779 4.320 -0.435 0.000 0.209 70 K C 0.291 176.544 176.600 -0.578 0.000 1.048 70 K CA 1.358 57.414 56.287 -0.385 0.000 0.926 70 K CB -0.694 31.698 32.500 -0.180 0.000 0.713 70 K HN -0.425 7.677 8.250 -0.212 0.021 0.444 71 L N 1.085 122.081 121.223 -0.380 0.000 2.433 71 L HA -0.092 4.265 4.340 -0.237 -0.159 0.275 71 L C -0.831 175.789 176.870 -0.417 0.000 1.128 71 L CA 0.099 54.760 54.840 -0.299 0.000 0.875 71 L CB 0.207 42.198 42.059 -0.114 0.000 1.171 71 L HN -0.817 7.152 8.230 -0.270 0.098 0.463 72 F N 8.776 128.568 119.950 -0.263 0.000 2.405 72 F HA 0.069 4.491 4.527 -0.175 0.000 0.358 72 F C -0.509 175.151 175.800 -0.233 0.000 1.151 72 F CA -0.791 57.042 58.000 -0.279 0.000 1.161 72 F CB -0.359 38.369 39.000 -0.454 0.000 1.245 72 F HN 0.059 8.233 8.300 -0.209 0.000 0.545 73 V N 5.563 125.485 119.914 0.013 0.000 2.461 73 V HA 0.407 4.721 4.120 -0.018 -0.205 0.275 73 V C 0.115 176.266 176.094 0.094 0.000 1.047 73 V CA -0.253 62.067 62.300 0.033 0.000 0.955 73 V CB -0.448 31.422 31.823 0.078 0.000 0.988 73 V HN 0.152 8.342 8.190 0.001 0.000 0.471 74 V N 1.835 121.777 119.914 0.048 0.000 3.156 74 V HA 0.898 5.399 4.120 0.240 -0.236 0.311 74 V C -1.197 175.039 176.094 0.235 0.000 1.208 74 V CA -3.620 58.766 62.300 0.142 0.000 1.063 74 V CB 3.670 35.461 31.823 -0.054 0.000 1.098 74 V HN 0.953 9.022 8.190 -0.017 0.110 0.452 75 K N -1.372 119.258 120.400 0.383 0.000 2.440 75 K HA 0.373 5.061 4.320 0.328 -0.171 0.252 75 K C 1.757 178.619 176.600 0.437 0.000 1.044 75 K CA -0.591 55.940 56.287 0.406 0.000 0.962 75 K CB 0.771 33.552 32.500 0.469 0.000 1.269 75 K HN -0.096 8.438 8.250 0.473 0.000 0.505 76 Q N -0.277 119.813 119.800 0.484 0.000 2.187 76 Q HA -0.316 4.302 4.340 0.463 0.000 0.199 76 Q C 1.574 177.899 176.000 0.542 0.000 0.957 76 Q CA 3.575 59.700 55.803 0.538 0.000 0.857 76 Q CB -0.672 28.520 28.738 0.757 0.000 0.929 76 Q HN 0.591 9.134 8.270 0.454 0.000 0.453 77 E N 0.580 121.143 120.200 0.605 0.000 2.049 77 E HA -0.351 4.432 4.350 0.721 0.000 0.198 77 E C 1.533 178.299 176.600 0.277 0.000 1.007 77 E CA 2.882 59.630 56.400 0.579 0.000 0.809 77 E CB -0.964 29.111 29.700 0.626 0.000 0.749 77 E HN 0.198 8.903 8.360 0.575 0.000 0.450 78 W N -1.146 120.024 121.300 -0.217 0.000 2.280 78 W HA -0.409 3.235 4.660 -1.693 0.000 0.332 78 W C 1.246 177.665 176.519 -0.167 0.000 1.300 78 W CA 3.715 60.630 57.345 -0.716 0.000 1.274 78 W CB -0.226 29.006 29.460 -0.381 0.000 1.141 78 W HN -0.062 8.359 8.180 0.402 0.000 0.474 79 F N -2.838 117.313 119.950 0.336 0.000 2.046 79 F HA -0.515 4.229 4.527 0.362 0.000 0.297 79 F C 1.303 177.074 175.800 -0.049 0.000 1.123 79 F CA 3.389 61.499 58.000 0.182 0.000 1.199 79 F CB -0.224 38.790 39.000 0.023 0.000 0.972 79 F HN -0.862 7.869 8.300 0.719 0.000 0.474 80 W N -3.330 117.993 121.300 0.039 0.000 2.304 80 W HA -0.518 3.995 4.660 -0.245 0.000 0.328 80 W C 2.477 178.856 176.519 -0.234 0.000 1.242 80 W CA 2.700 59.970 57.345 -0.125 0.000 1.243 80 W CB -0.386 29.098 29.460 0.041 0.000 1.170 80 W HN -0.456 7.760 8.180 0.060 0.000 0.460 81 G N -3.184 105.665 108.800 0.083 0.000 2.719 81 G HA2 -0.579 3.382 3.960 0.001 0.000 0.219 81 G HA3 -0.579 3.330 3.960 -0.085 0.000 0.219 81 G C 1.227 175.985 174.900 -0.236 0.000 1.234 81 G CA 2.379 47.439 45.100 -0.067 0.000 0.788 81 G HN 0.181 8.593 8.290 0.204 0.000 0.619 82 S N 2.325 117.749 115.700 -0.460 0.000 2.414 82 S HA -0.442 3.926 4.470 -0.521 -0.211 0.241 82 S C 2.416 176.725 174.600 -0.485 0.000 1.079 82 S CA 3.736 61.582 58.200 -0.590 0.000 1.087 82 S CB -0.099 62.545 63.200 -0.926 0.000 0.927 82 S HN -0.456 7.510 8.310 -0.575 0.000 0.456 83 I N -1.031 119.289 120.570 -0.416 0.000 2.233 83 I HA -0.318 3.631 4.170 -0.369 0.000 0.243 83 I C 0.983 176.988 176.117 -0.187 0.000 1.093 83 I CA 2.889 63.999 61.300 -0.316 0.000 1.380 83 I CB -0.123 37.706 38.000 -0.286 0.000 1.067 83 I HN -0.307 7.534 8.210 -0.414 0.121 0.413 84 Q N -1.279 118.447 119.800 -0.124 0.000 2.061 84 Q HA -0.262 4.041 4.340 -0.061 0.000 0.204 84 Q C 1.693 177.635 176.000 -0.097 0.000 0.984 84 Q CA 2.465 58.221 55.803 -0.078 0.000 0.846 84 Q CB 0.648 29.361 28.738 -0.041 0.000 0.902 84 Q HN -0.211 7.915 8.270 -0.112 0.076 0.421 85 M N -6.319 113.206 119.600 -0.125 0.000 2.495 85 M HA 0.138 4.564 4.480 -0.090 0.000 0.237 85 M C -0.379 175.827 176.300 -0.156 0.000 1.131 85 M CA 0.818 56.046 55.300 -0.119 0.000 1.032 85 M CB 1.344 33.880 32.600 -0.108 0.000 1.513 85 M HN -0.155 8.047 8.290 -0.147 0.000 0.488 86 D N -2.387 117.886 120.400 -0.212 0.000 2.708 86 D HA -0.370 4.133 4.640 -0.328 -0.060 0.236 86 D C -1.830 174.309 176.300 -0.269 0.000 1.146 86 D CA 1.543 55.392 54.000 -0.252 0.000 0.662 86 D CB -2.163 38.535 40.800 -0.171 0.000 1.059 86 D HN -0.454 7.525 8.370 -0.222 0.257 0.428 87 A N -3.743 118.889 122.820 -0.313 0.000 2.427 87 A HA 0.336 4.507 4.320 -0.250 0.000 0.298 87 A C -1.883 175.487 177.584 -0.357 0.000 1.036 87 A CA -0.995 50.879 52.037 -0.272 0.000 0.701 87 A CB 3.227 22.126 19.000 -0.169 0.000 1.250 87 A HN -0.271 7.570 8.150 -0.347 0.101 0.412 88 R N 6.130 126.449 120.500 -0.302 0.000 2.413 88 R HA -0.172 3.871 4.340 -0.495 0.000 0.333 88 R C -0.217 175.988 176.300 -0.158 0.000 1.074 88 R CA 0.405 56.345 56.100 -0.266 0.000 0.982 88 R CB -0.967 29.304 30.300 -0.048 0.000 0.981 88 R HN 0.459 8.589 8.270 -0.234 0.000 0.452 89 A N 7.858 130.475 122.820 -0.338 0.000 2.310 89 A HA 0.004 4.315 4.320 -0.014 0.000 0.260 89 A C -0.892 176.862 177.584 0.283 0.000 1.112 89 A CA -0.503 51.481 52.037 -0.088 0.000 0.804 89 A CB 1.205 20.068 19.000 -0.228 0.000 1.081 89 A HN -0.158 7.547 8.150 -0.741 0.000 0.499 90 G N -2.078 106.939 108.800 0.361 0.000 2.355 90 G HA2 0.084 4.230 3.960 0.310 0.000 0.276 90 G HA3 0.084 4.202 3.960 0.264 0.000 0.276 90 G C 0.349 175.584 174.900 0.557 0.000 1.198 90 G CA -0.678 44.647 45.100 0.376 0.000 0.876 90 G HN 0.294 8.775 8.290 0.317 0.000 0.478 91 E N 5.221 125.667 120.200 0.411 0.000 2.118 91 E HA -0.352 4.216 4.350 0.363 0.000 0.195 91 E C 1.816 178.581 176.600 0.275 0.000 0.992 91 E CA 3.434 60.004 56.400 0.283 0.000 0.804 91 E CB -0.598 29.096 29.700 -0.009 0.000 0.741 91 E HN 0.559 9.087 8.360 0.280 0.000 0.458 92 T N -1.365 113.307 114.554 0.196 0.000 2.996 92 T HA -0.253 4.178 4.350 0.135 0.000 0.271 92 T C 0.324 175.098 174.700 0.124 0.000 1.126 92 T CA 2.432 64.618 62.100 0.143 0.000 1.103 92 T CB -0.701 68.228 68.868 0.102 0.000 0.870 92 T HN 0.124 8.448 8.240 0.167 0.017 0.528 93 M N -2.718 116.986 119.600 0.174 0.000 2.465 93 M HA 0.036 4.481 4.480 -0.059 0.000 0.249 93 M C -0.202 175.953 176.300 -0.242 0.000 1.130 93 M CA 1.598 56.874 55.300 -0.040 0.000 1.067 93 M CB 1.879 34.431 32.600 -0.079 0.000 1.394 93 M HN -0.433 7.835 8.290 0.315 0.211 0.483 94 Y N -5.306 115.144 120.300 0.251 0.000 2.717 94 Y HA 0.139 4.837 4.550 0.247 0.000 0.250 94 Y C -0.873 175.153 175.900 0.210 0.000 1.149 94 Y CA -1.232 57.033 58.100 0.276 0.000 1.211 94 Y CB 0.693 39.420 38.460 0.445 0.000 1.289 94 Y HN -0.320 8.050 8.280 0.460 0.186 0.552 95 L N 1.388 122.768 121.223 0.261 0.000 2.628 95 L HA -0.273 4.362 4.340 0.203 -0.173 0.274 95 L C -0.361 176.626 176.870 0.196 0.000 1.209 95 L CA 0.727 55.685 54.840 0.197 0.000 0.930 95 L CB -0.027 42.112 42.059 0.133 0.000 1.183 95 L HN -0.274 8.091 8.230 0.224 0.000 0.492 96 Y N 8.131 128.485 120.300 0.092 0.000 2.436 96 Y HA -0.253 4.354 4.550 0.094 0.000 0.336 96 Y C -0.894 175.028 175.900 0.037 0.000 1.049 96 Y CA 0.962 59.106 58.100 0.073 0.000 1.294 96 Y CB 0.572 39.071 38.460 0.064 0.000 1.179 96 Y HN 0.035 8.382 8.280 0.305 0.117 0.520 97 E N 5.647 125.517 120.200 -0.550 0.000 3.582 97 E HA 0.177 4.274 4.350 -0.422 0.000 0.217 97 E C -1.546 174.670 176.600 -0.639 0.000 1.092 97 E CA -1.112 54.996 56.400 -0.488 0.000 1.365 97 E CB 0.187 29.763 29.700 -0.207 0.000 1.278 97 E HN 0.210 8.328 8.360 -0.404 0.000 0.439 98 K N -6.181 113.436 120.400 -1.305 0.000 3.010 98 K HA -0.422 3.524 4.320 -0.624 0.000 0.255 98 K C -1.483 174.952 176.600 -0.275 0.000 0.929 98 K CA 0.452 56.343 56.287 -0.659 0.000 0.687 98 K CB -2.298 30.043 32.500 -0.265 0.000 1.304 98 K HN -0.160 6.515 8.250 -2.626 0.000 0.479 99 A N -0.800 121.868 122.820 -0.254 0.000 2.505 99 A HA -0.155 4.115 4.320 -0.084 0.000 0.271 99 A C -0.015 177.568 177.584 -0.001 0.000 1.112 99 A CA 0.302 52.290 52.037 -0.082 0.000 0.781 99 A CB 0.158 19.135 19.000 -0.038 0.000 1.059 99 A HN -0.243 7.632 8.150 -0.415 0.026 0.508 100 N N 1.793 120.492 118.700 -0.002 0.000 2.420 100 N HA 0.040 4.804 4.740 0.040 0.000 0.249 100 N C -0.245 175.279 175.510 0.023 0.000 1.033 100 N CA -1.438 51.624 53.050 0.021 0.000 0.944 100 N CB 0.394 38.888 38.487 0.011 0.000 1.113 100 N HN -0.041 8.326 8.380 -0.021 0.000 0.502 101 T N 1.976 116.552 114.554 0.036 0.000 2.907 101 T HA 0.346 4.713 4.350 0.028 0.000 0.284 101 T C -1.346 173.371 174.700 0.029 0.000 1.004 101 T CA -3.024 59.097 62.100 0.035 0.000 1.063 101 T CB 0.435 69.332 68.868 0.047 0.000 0.992 101 T HN -0.048 8.220 8.240 0.047 0.000 0.483 102 P HA 0.030 4.461 4.420 0.018 0.000 0.275 102 P C -0.516 176.797 177.300 0.022 0.000 1.270 102 P CA -0.332 62.779 63.100 0.020 0.000 0.791 102 P CB 0.535 32.245 31.700 0.017 0.000 1.089 103 E N -3.169 117.042 120.200 0.018 0.000 2.360 103 E HA -0.350 4.010 4.350 0.016 0.000 0.238 103 E C -0.318 176.294 176.600 0.021 0.000 1.186 103 E CA 0.530 56.941 56.400 0.018 0.000 0.719 103 E CB -1.141 28.570 29.700 0.019 0.000 1.236 103 E HN 0.297 8.667 8.360 0.016 0.000 0.386 104 S N -2.187 113.526 115.700 0.020 0.000 2.353 104 S HA -0.203 4.282 4.470 0.026 0.000 0.222 104 S C 0.745 175.356 174.600 0.018 0.000 1.035 104 S CA 2.444 60.657 58.200 0.021 0.000 1.025 104 S CB 0.486 63.697 63.200 0.020 0.000 0.902 104 S HN 0.039 8.355 8.310 0.019 0.005 0.440 105 G N 1.159 109.969 108.800 0.015 0.000 2.542 105 G HA2 0.140 4.109 3.960 0.015 0.000 0.208 105 G HA3 0.140 4.107 3.960 0.012 0.000 0.208 105 G C -2.298 172.610 174.900 0.013 0.000 1.976 105 G CA -0.030 45.078 45.100 0.014 0.000 0.722 105 G HN -0.172 8.126 8.290 0.015 0.000 0.798 106 P HA 0.115 4.541 4.420 0.010 0.000 0.268 106 P C -0.445 176.861 177.300 0.010 0.000 1.282 106 P CA -0.089 63.017 63.100 0.010 0.000 0.880 106 P CB -0.197 31.508 31.700 0.009 0.000 0.971 107 S N 3.910 119.617 115.700 0.011 0.000 2.348 107 S HA -0.293 4.183 4.470 0.011 0.000 0.221 107 S C 0.005 174.610 174.600 0.009 0.000 1.033 107 S CA 1.196 59.403 58.200 0.010 0.000 1.010 107 S CB 0.162 63.368 63.200 0.011 0.000 0.891 107 S HN 0.256 8.573 8.310 0.011 0.000 0.442 108 S N -0.114 115.590 115.700 0.008 0.000 2.558 108 S HA -0.116 4.358 4.470 0.007 0.000 0.291 108 S C -0.385 174.219 174.600 0.007 0.000 1.306 108 S CA 0.945 59.150 58.200 0.007 0.000 1.056 108 S CB 0.517 63.721 63.200 0.006 0.000 0.836 108 S HN -0.305 8.010 8.310 0.008 0.000 0.504 109 G N 0.000 108.804 108.800 0.006 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 109 G CA 0.000 45.103 45.100 0.006 0.000 0.502 109 G HN 0.000 8.293 8.290 0.006 0.000 0.925