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 1yq3_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSKAASLHWT SERAVSALLL GLLPAAYLYP GPAVDYSLAA ALTLHGHWGL DATA SEQUENCE GQVITDYVHG DTPIKVANTG LYVLSAITFT GLCYFNYYDV GICKAVAMLW DATA SEQUENCE SI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 S N 1.414 117.115 115.700 0.000 0.000 2.447 3 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 3 S C 0.956 175.553 174.600 -0.005 0.000 1.006 3 S CA 1.089 59.286 58.200 -0.004 0.000 0.957 3 S CB -0.323 62.874 63.200 -0.005 0.000 0.773 3 S HN 0.644 nan 8.310 nan 0.000 0.507 4 K N 1.000 121.401 120.400 0.001 0.000 2.675 4 K HA 0.466 4.786 4.320 -0.000 0.000 0.213 4 K C 1.539 178.146 176.600 0.013 0.000 1.074 4 K CA 0.272 56.562 56.287 0.004 0.000 1.172 4 K CB 0.203 32.708 32.500 0.008 0.000 0.927 4 K HN 0.415 nan 8.250 nan 0.000 0.471 5 A N 1.413 124.237 122.820 0.007 0.000 1.865 5 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 5 A C 2.358 179.957 177.584 0.024 0.000 1.191 5 A CA 2.074 54.117 52.037 0.011 0.000 0.623 5 A CB -0.494 18.501 19.000 -0.008 0.000 0.826 5 A HN 0.389 nan 8.150 nan 0.000 0.444 6 A N 0.220 123.046 122.820 0.010 0.000 1.908 6 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 6 A C 2.464 180.096 177.584 0.080 0.000 1.181 6 A CA 2.529 54.583 52.037 0.029 0.000 0.627 6 A CB -0.985 18.012 19.000 -0.005 0.000 0.818 6 A HN 1.053 nan 8.150 nan 0.000 0.445 7 S N -0.573 115.156 115.700 0.047 0.000 2.489 7 S HA 0.084 4.553 4.470 -0.000 0.000 0.228 7 S C 1.690 176.375 174.600 0.141 0.000 0.995 7 S CA 1.046 59.292 58.200 0.077 0.000 0.934 7 S CB -0.434 62.765 63.200 -0.002 0.000 0.771 7 S HN 0.439 nan 8.310 nan 0.000 0.522 8 L N 0.251 121.531 121.223 0.094 0.000 2.209 8 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 8 L C 2.784 179.685 176.870 0.052 0.000 1.094 8 L CA 1.263 56.149 54.840 0.076 0.000 0.790 8 L CB -0.503 41.590 42.059 0.057 0.000 0.932 8 L HN 0.360 nan 8.230 nan 0.000 0.447 9 H N -0.889 118.142 119.070 -0.063 0.000 2.326 9 H HA -0.256 4.300 4.556 -0.000 0.000 0.301 9 H C 1.946 177.154 175.328 -0.199 0.000 1.081 9 H CA 1.911 57.821 56.048 -0.230 0.000 1.334 9 H CB -0.245 29.361 29.762 -0.259 0.000 1.385 9 H HN 0.352 nan 8.280 nan 0.000 0.504 10 W N 1.166 122.319 121.300 -0.244 0.000 2.335 10 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 10 W C 2.310 178.706 176.519 -0.205 0.000 1.213 10 W CA 2.626 59.831 57.345 -0.233 0.000 1.274 10 W CB -0.628 28.767 29.460 -0.107 0.000 1.148 10 W HN 0.106 nan 8.180 nan 0.000 0.498 11 T N 0.015 114.644 114.554 0.126 0.000 2.720 11 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 11 T C 1.881 176.475 174.700 -0.176 0.000 1.037 11 T CA 2.003 64.081 62.100 -0.037 0.000 1.144 11 T CB -0.675 68.261 68.868 0.112 0.000 0.864 11 T HN 0.125 nan 8.240 nan 0.000 0.444 12 S N 1.023 116.617 115.700 -0.176 0.000 2.383 12 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 12 S C 2.058 176.603 174.600 -0.092 0.000 1.026 12 S CA 0.915 59.056 58.200 -0.099 0.000 0.981 12 S CB -0.254 62.894 63.200 -0.086 0.000 0.818 12 S HN 0.586 nan 8.310 nan 0.000 0.472 13 E N 0.808 120.762 120.200 -0.410 0.000 2.085 13 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 13 E C 2.337 178.868 176.600 -0.114 0.000 0.994 13 E CA 1.076 57.339 56.400 -0.229 0.000 0.801 13 E CB -0.089 29.314 29.700 -0.495 0.000 0.743 13 E HN 0.312 nan 8.360 nan 0.000 0.453 14 R N 0.177 120.487 120.500 -0.317 0.000 2.090 14 R HA -0.000 4.339 4.340 -0.000 0.000 0.228 14 R C 2.225 178.439 176.300 -0.142 0.000 1.110 14 R CA 1.017 56.944 56.100 -0.288 0.000 0.973 14 R CB -0.192 29.795 30.300 -0.522 0.000 0.869 14 R HN 0.108 nan 8.270 nan 0.000 0.440 15 A N 0.249 123.007 122.820 -0.103 0.000 1.933 15 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 15 A C 2.181 179.764 177.584 -0.000 0.000 1.175 15 A CA 1.433 53.447 52.037 -0.037 0.000 0.628 15 A CB -0.404 18.594 19.000 -0.004 0.000 0.814 15 A HN 0.136 nan 8.150 nan 0.000 0.444 16 V N -0.628 119.322 119.914 0.060 0.000 2.591 16 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 16 V C 2.702 178.796 176.094 0.000 0.000 1.053 16 V CA 1.966 64.308 62.300 0.070 0.000 1.068 16 V CB -0.473 31.456 31.823 0.178 0.000 0.689 16 V HN 0.538 nan 8.190 nan 0.000 0.462 17 S N 0.509 116.216 115.700 0.011 0.000 2.356 17 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 17 S C 2.276 176.797 174.600 -0.131 0.000 1.032 17 S CA 1.497 59.630 58.200 -0.113 0.000 1.005 17 S CB -0.470 62.727 63.200 -0.004 0.000 0.867 17 S HN 0.640 nan 8.310 nan 0.000 0.449 18 A N 1.348 124.119 122.820 -0.083 0.000 1.883 18 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 18 A C 2.137 179.678 177.584 -0.071 0.000 1.186 18 A CA 1.539 53.532 52.037 -0.073 0.000 0.624 18 A CB -0.919 18.046 19.000 -0.059 0.000 0.822 18 A HN 0.406 nan 8.150 nan 0.000 0.444 19 L N -1.055 120.131 121.223 -0.061 0.000 1.997 19 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 19 L C 2.399 179.228 176.870 -0.069 0.000 1.074 19 L CA 2.141 56.949 54.840 -0.052 0.000 0.763 19 L CB -0.396 41.640 42.059 -0.039 0.000 0.890 19 L HN 0.434 nan 8.230 nan 0.000 0.434 20 L N -1.401 119.759 121.223 -0.105 0.000 2.093 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 20 L C 2.218 179.022 176.870 -0.111 0.000 1.085 20 L CA 1.592 56.356 54.840 -0.126 0.000 0.755 20 L CB -0.736 41.184 42.059 -0.231 0.000 0.904 20 L HN 0.336 nan 8.230 nan 0.000 0.435 21 L N -0.048 121.107 121.223 -0.114 0.000 2.012 21 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 21 L C 2.366 179.198 176.870 -0.063 0.000 1.073 21 L CA 2.208 56.995 54.840 -0.087 0.000 0.748 21 L CB -1.579 40.433 42.059 -0.079 0.000 0.891 21 L HN 0.297 nan 8.230 nan 0.000 0.431 22 G N -0.630 108.136 108.800 -0.057 0.000 2.479 22 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 22 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 22 G C 1.579 176.457 174.900 -0.037 0.000 1.115 22 G CA 1.054 46.127 45.100 -0.045 0.000 0.757 22 G HN 0.465 nan 8.290 nan 0.000 0.560 23 L N -0.148 121.052 121.223 -0.038 0.000 2.313 23 L HA 0.157 4.497 4.340 -0.000 0.000 0.214 23 L C 2.694 179.559 176.870 -0.009 0.000 1.119 23 L CA -0.059 54.768 54.840 -0.022 0.000 0.809 23 L CB -0.177 41.868 42.059 -0.024 0.000 0.933 23 L HN 0.201 nan 8.230 nan 0.000 0.449 24 L N 0.370 121.580 121.223 -0.022 0.000 1.988 24 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 24 L C 0.040 176.924 176.870 0.024 0.000 1.071 24 L CA 1.455 56.285 54.840 -0.016 0.000 0.744 24 L CB -2.093 39.938 42.059 -0.046 0.000 0.893 24 L HN 0.228 nan 8.230 nan 0.000 0.433 25 P HA -0.188 nan 4.420 nan 0.000 0.215 25 P C 1.448 178.832 177.300 0.140 0.000 1.153 25 P CA 1.987 65.126 63.100 0.065 0.000 0.853 25 P CB -0.027 31.689 31.700 0.027 0.000 0.788 26 A N 0.489 123.357 122.820 0.079 0.000 1.978 26 A HA -0.117 4.202 4.320 -0.000 0.000 0.220 26 A C 2.453 180.124 177.584 0.146 0.000 1.170 26 A CA 2.259 54.350 52.037 0.090 0.000 0.636 26 A CB -1.444 17.557 19.000 0.002 0.000 0.810 26 A HN 0.260 nan 8.150 nan 0.000 0.448 27 A N -2.031 120.852 122.820 0.105 0.000 1.970 27 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 27 A C 2.086 179.721 177.584 0.084 0.000 1.170 27 A CA 1.396 53.480 52.037 0.078 0.000 0.645 27 A CB -0.605 18.418 19.000 0.038 0.000 0.816 27 A HN 0.696 nan 8.150 nan 0.000 0.447 28 Y N 0.183 120.492 120.300 0.015 0.000 2.243 28 Y HA 0.027 4.577 4.550 -0.000 0.000 0.293 28 Y C 1.788 177.694 175.900 0.009 0.000 1.124 28 Y CA 1.683 59.778 58.100 -0.008 0.000 1.159 28 Y CB -0.017 38.427 38.460 -0.025 0.000 1.008 28 Y HN 0.184 nan 8.280 nan 0.000 0.527 29 L N -1.629 119.713 121.223 0.198 0.000 2.307 29 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 29 L C -0.143 176.611 176.870 -0.193 0.000 1.099 29 L CA 0.495 55.388 54.840 0.088 0.000 0.816 29 L CB 0.051 42.370 42.059 0.434 0.000 0.952 29 L HN 0.119 nan 8.230 nan 0.000 0.455 30 Y N -0.379 119.905 120.300 -0.027 0.000 2.555 30 Y HA 0.308 4.857 4.550 -0.000 0.000 0.317 30 Y C -2.217 173.662 175.900 -0.035 0.000 0.928 30 Y CA -3.293 54.789 58.100 -0.030 0.000 1.116 30 Y CB -0.598 37.856 38.460 -0.009 0.000 1.169 30 Y HN -0.042 nan 8.280 nan 0.000 0.627 31 P HA 0.418 nan 4.420 nan 0.000 0.268 31 P C 0.534 177.841 177.300 0.013 0.000 1.208 31 P CA 0.732 63.838 63.100 0.010 0.000 0.777 31 P CB 1.712 33.385 31.700 -0.045 0.000 0.875 32 G N 1.403 110.208 108.800 0.008 0.000 2.361 32 G HA2 0.103 4.063 3.960 -0.000 0.000 0.305 32 G HA3 0.103 4.063 3.960 -0.000 0.000 0.305 32 G C -2.651 172.257 174.900 0.013 0.000 1.367 32 G CA -0.491 44.613 45.100 0.005 0.000 0.951 32 G HN 0.240 nan 8.290 nan 0.000 0.615 33 P HA -0.261 nan 4.420 nan 0.000 0.218 33 P C 2.148 179.554 177.300 0.176 0.000 1.165 33 P CA 3.224 66.379 63.100 0.092 0.000 0.922 33 P CB -0.267 31.523 31.700 0.150 0.000 0.794 34 A N -0.436 122.474 122.820 0.150 0.000 1.903 34 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 34 A C 2.609 180.266 177.584 0.122 0.000 1.191 34 A CA 2.684 54.807 52.037 0.145 0.000 0.638 34 A CB -1.711 17.341 19.000 0.087 0.000 0.823 34 A HN 0.149 nan 8.150 nan 0.000 0.451 35 V N 0.096 120.055 119.914 0.075 0.000 2.548 35 V HA -0.172 3.947 4.120 -0.000 0.000 0.249 35 V C 2.115 178.228 176.094 0.031 0.000 1.055 35 V CA 2.114 64.444 62.300 0.050 0.000 1.065 35 V CB -0.711 31.138 31.823 0.043 0.000 0.681 35 V HN 0.486 nan 8.190 nan 0.000 0.462 36 D N -0.782 119.613 120.400 -0.008 0.000 2.144 36 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 36 D C 1.987 178.196 176.300 -0.150 0.000 0.984 36 D CA 1.519 55.448 54.000 -0.118 0.000 0.834 36 D CB -0.145 40.512 40.800 -0.239 0.000 0.955 36 D HN 0.539 nan 8.370 nan 0.000 0.465 37 Y N 0.559 120.890 120.300 0.052 0.000 2.365 37 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 37 Y C 2.655 178.609 175.900 0.090 0.000 1.119 37 Y CA 0.583 58.724 58.100 0.070 0.000 1.203 37 Y CB -0.195 38.304 38.460 0.065 0.000 1.026 37 Y HN -0.142 nan 8.280 nan 0.000 0.549 38 S N 0.080 115.893 115.700 0.188 0.000 2.399 38 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 38 S C 1.989 176.642 174.600 0.088 0.000 1.022 38 S CA 1.096 59.367 58.200 0.119 0.000 0.983 38 S CB -0.425 62.817 63.200 0.070 0.000 0.803 38 S HN 0.368 nan 8.310 nan 0.000 0.480 39 L N 0.555 121.819 121.223 0.067 0.000 2.179 39 L HA 0.016 4.355 4.340 -0.000 0.000 0.208 39 L C 2.637 179.550 176.870 0.072 0.000 1.096 39 L CA 0.806 55.670 54.840 0.040 0.000 0.779 39 L CB -0.506 41.559 42.059 0.011 0.000 0.922 39 L HN 0.312 nan 8.230 nan 0.000 0.443 40 A N 0.081 122.971 122.820 0.118 0.000 1.873 40 A HA -0.119 4.200 4.320 -0.000 0.000 0.215 40 A C 2.500 180.288 177.584 0.340 0.000 1.186 40 A CA 1.587 53.734 52.037 0.184 0.000 0.616 40 A CB -0.605 18.475 19.000 0.134 0.000 0.823 40 A HN 0.365 nan 8.150 nan 0.000 0.442 41 A N -0.182 122.850 122.820 0.353 0.000 1.873 41 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 41 A C 2.500 180.082 177.584 -0.003 0.000 1.186 41 A CA 2.039 54.187 52.037 0.185 0.000 0.616 41 A CB -0.995 18.079 19.000 0.123 0.000 0.823 41 A HN 1.003 nan 8.150 nan 0.000 0.442 42 A N -0.387 122.441 122.820 0.014 0.000 1.898 42 A HA 0.037 4.356 4.320 -0.000 0.000 0.216 42 A C 2.143 179.721 177.584 -0.010 0.000 1.181 42 A CA 1.350 53.368 52.037 -0.032 0.000 0.620 42 A CB -0.586 18.396 19.000 -0.031 0.000 0.819 42 A HN 0.448 nan 8.150 nan 0.000 0.442 43 L N -0.614 120.622 121.223 0.023 0.000 2.083 43 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 43 L C 2.716 179.615 176.870 0.047 0.000 1.083 43 L CA 1.709 56.575 54.840 0.043 0.000 0.752 43 L CB -0.636 41.447 42.059 0.041 0.000 0.899 43 L HN 0.355 nan 8.230 nan 0.000 0.433 44 T N -0.326 114.246 114.554 0.030 0.000 2.809 44 T HA -0.124 4.226 4.350 -0.000 0.000 0.260 44 T C 1.792 176.415 174.700 -0.128 0.000 1.039 44 T CA 0.854 62.946 62.100 -0.013 0.000 1.141 44 T CB -0.180 68.692 68.868 0.007 0.000 0.869 44 T HN 0.071 nan 8.240 nan 0.000 0.437 45 L N 0.969 122.046 121.223 -0.243 0.000 1.989 45 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 45 L C 2.338 178.949 176.870 -0.431 0.000 1.071 45 L CA 2.045 56.583 54.840 -0.503 0.000 0.749 45 L CB -0.859 40.850 42.059 -0.583 0.000 0.890 45 L HN 0.340 nan 8.230 nan 0.000 0.431 46 H N -1.045 117.879 119.070 -0.244 0.000 2.352 46 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 46 H C 2.008 177.331 175.328 -0.007 0.000 1.097 46 H CA 1.886 57.893 56.048 -0.067 0.000 1.311 46 H CB -0.476 29.266 29.762 -0.032 0.000 1.377 46 H HN 0.413 nan 8.280 nan 0.000 0.504 47 G N -1.724 107.089 108.800 0.021 0.000 2.448 47 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 47 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 47 G C 1.571 176.457 174.900 -0.024 0.000 1.135 47 G CA 0.882 45.968 45.100 -0.023 0.000 0.784 47 G HN 0.535 nan 8.290 nan 0.000 0.543 48 H N -0.635 118.363 119.070 -0.120 0.000 2.307 48 H HA -0.048 4.508 4.556 -0.000 0.000 0.303 48 H C 2.208 177.592 175.328 0.093 0.000 1.073 48 H CA 1.610 57.605 56.048 -0.088 0.000 1.338 48 H CB -0.228 29.397 29.762 -0.229 0.000 1.389 48 H HN 0.309 nan 8.280 nan 0.000 0.503 49 W N 0.867 122.089 121.300 -0.130 0.000 2.342 49 W HA -0.011 4.649 4.660 -0.000 0.000 0.297 49 W C 2.710 179.131 176.519 -0.163 0.000 1.213 49 W CA 1.370 58.650 57.345 -0.108 0.000 1.251 49 W CB -1.291 28.152 29.460 -0.029 0.000 1.136 49 W HN 0.426 nan 8.180 nan 0.000 0.526 50 G N 0.420 109.227 108.800 0.011 0.000 2.433 50 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 50 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 50 G C 1.630 176.487 174.900 -0.071 0.000 1.186 50 G CA 1.008 46.046 45.100 -0.103 0.000 0.779 50 G HN 0.180 nan 8.290 nan 0.000 0.543 51 L N 0.996 122.178 121.223 -0.068 0.000 2.191 51 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 51 L C 3.072 179.898 176.870 -0.075 0.000 1.103 51 L CA 0.743 55.550 54.840 -0.056 0.000 0.769 51 L CB -0.546 41.493 42.059 -0.033 0.000 0.908 51 L HN 0.347 nan 8.230 nan 0.000 0.438 52 G N -1.037 107.701 108.800 -0.103 0.000 2.443 52 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 52 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 52 G C 1.556 176.411 174.900 -0.075 0.000 1.131 52 G CA 0.115 45.158 45.100 -0.094 0.000 0.775 52 G HN 0.269 nan 8.290 nan 0.000 0.547 53 Q N 0.165 119.925 119.800 -0.065 0.000 2.137 53 Q HA 0.025 4.365 4.340 -0.000 0.000 0.198 53 Q C 2.928 178.833 176.000 -0.158 0.000 0.960 53 Q CA 0.671 56.424 55.803 -0.084 0.000 0.847 53 Q CB -0.487 28.214 28.738 -0.060 0.000 0.915 53 Q HN 0.414 nan 8.270 nan 0.000 0.448 54 V N 1.281 121.102 119.914 -0.155 0.000 2.407 54 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 54 V C 2.307 178.262 176.094 -0.231 0.000 1.055 54 V CA 1.337 63.495 62.300 -0.237 0.000 1.049 54 V CB -0.490 31.279 31.823 -0.091 0.000 0.662 54 V HN 0.253 nan 8.190 nan 0.000 0.455 55 I N -0.088 120.410 120.570 -0.120 0.000 2.202 55 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 55 I C 2.551 178.579 176.117 -0.149 0.000 1.091 55 I CA 1.760 63.007 61.300 -0.089 0.000 1.368 55 I CB -0.636 37.330 38.000 -0.057 0.000 1.058 55 I HN 0.300 nan 8.210 nan 0.000 0.410 56 T N 0.171 114.636 114.554 -0.148 0.000 2.759 56 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 56 T C 1.425 176.018 174.700 -0.179 0.000 1.042 56 T CA 1.655 63.668 62.100 -0.145 0.000 1.140 56 T CB -0.265 68.541 68.868 -0.104 0.000 0.864 56 T HN 0.303 nan 8.240 nan 0.000 0.455 57 D N -0.315 119.927 120.400 -0.263 0.000 2.162 57 D HA 0.014 4.654 4.640 -0.000 0.000 0.203 57 D C 1.356 177.570 176.300 -0.145 0.000 0.967 57 D CA 0.925 54.762 54.000 -0.271 0.000 0.840 57 D CB -0.087 40.334 40.800 -0.631 0.000 0.972 57 D HN 0.421 nan 8.370 nan 0.000 0.482 58 Y N -0.108 120.142 120.300 -0.084 0.000 2.458 58 Y HA 0.265 4.815 4.550 -0.000 0.000 0.254 58 Y C 0.514 176.273 175.900 -0.234 0.000 1.120 58 Y CA -0.504 57.557 58.100 -0.065 0.000 1.282 58 Y CB 0.224 38.678 38.460 -0.009 0.000 1.109 58 Y HN -0.288 nan 8.280 nan 0.000 0.526 59 V N 1.096 120.838 119.914 -0.288 0.000 2.427 59 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 59 V C -0.862 174.876 176.094 -0.594 0.000 1.034 59 V CA -0.815 61.320 62.300 -0.275 0.000 0.893 59 V CB 1.112 32.869 31.823 -0.110 0.000 0.982 59 V HN 0.178 nan 8.190 nan 0.000 0.452 60 H N 1.543 120.642 119.070 0.048 0.000 2.690 60 H HA 0.791 5.347 4.556 -0.000 0.000 0.368 60 H C 0.303 175.646 175.328 0.025 0.000 1.150 60 H CA 0.099 56.167 56.048 0.034 0.000 1.174 60 H CB 2.082 31.865 29.762 0.035 0.000 1.684 60 H HN 1.117 nan 8.280 nan 0.000 0.538 61 G N 1.986 110.863 108.800 0.129 0.000 3.225 61 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.686 61 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.686 61 G C 0.016 174.940 174.900 0.041 0.000 1.105 61 G CA -0.376 44.768 45.100 0.074 0.000 0.831 61 G HN 0.634 nan 8.290 nan 0.000 0.578 62 D N 0.775 121.195 120.400 0.032 0.000 2.170 62 D HA -0.125 4.514 4.640 -0.000 0.000 0.193 62 D C 2.500 178.809 176.300 0.014 0.000 1.004 62 D CA 2.248 56.259 54.000 0.019 0.000 0.860 62 D CB 0.055 40.864 40.800 0.016 0.000 0.931 62 D HN 0.509 nan 8.370 nan 0.000 0.448 63 T N 0.196 114.760 114.554 0.017 0.000 2.809 63 T HA -0.029 4.321 4.350 -0.000 0.000 0.260 63 T C -0.934 173.775 174.700 0.015 0.000 1.039 63 T CA 0.924 63.033 62.100 0.015 0.000 1.141 63 T CB -0.731 68.146 68.868 0.016 0.000 0.869 63 T HN 0.098 nan 8.240 nan 0.000 0.437 64 P HA 0.054 nan 4.420 nan 0.000 0.218 64 P C 1.304 178.607 177.300 0.006 0.000 1.149 64 P CA 0.850 63.960 63.100 0.016 0.000 0.817 64 P CB -0.087 31.627 31.700 0.023 0.000 0.785 65 I N -0.791 119.778 120.570 -0.002 0.000 2.252 65 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 65 I C 2.343 178.461 176.117 0.001 0.000 1.102 65 I CA 1.371 62.662 61.300 -0.015 0.000 1.385 65 I CB -0.378 37.610 38.000 -0.021 0.000 1.064 65 I HN -0.084 nan 8.210 nan 0.000 0.414 66 K N 0.498 120.902 120.400 0.007 0.000 2.057 66 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 66 K C 2.091 178.704 176.600 0.021 0.000 1.049 66 K CA 1.337 57.631 56.287 0.012 0.000 0.931 66 K CB -0.121 32.384 32.500 0.008 0.000 0.714 66 K HN 0.184 nan 8.250 nan 0.000 0.440 67 V N 1.067 120.993 119.914 0.021 0.000 2.307 67 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 67 V C 2.416 178.532 176.094 0.037 0.000 1.045 67 V CA 1.943 64.259 62.300 0.028 0.000 1.024 67 V CB -0.687 31.150 31.823 0.024 0.000 0.651 67 V HN 0.325 nan 8.190 nan 0.000 0.449 68 A N 0.309 123.148 122.820 0.030 0.000 1.908 68 A HA -0.288 4.031 4.320 -0.000 0.000 0.218 68 A C 2.028 179.645 177.584 0.055 0.000 1.181 68 A CA 2.431 54.489 52.037 0.035 0.000 0.627 68 A CB -0.911 18.099 19.000 0.016 0.000 0.818 68 A HN 0.676 nan 8.150 nan 0.000 0.445 69 N N -1.300 117.433 118.700 0.055 0.000 2.396 69 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 69 N C 1.505 177.107 175.510 0.153 0.000 1.028 69 N CA 1.413 54.518 53.050 0.093 0.000 0.893 69 N CB -0.040 38.488 38.487 0.068 0.000 0.967 69 N HN 0.475 nan 8.380 nan 0.000 0.440 70 T N -0.822 113.797 114.554 0.109 0.000 2.809 70 T HA -0.013 4.337 4.350 -0.000 0.000 0.260 70 T C 2.003 176.790 174.700 0.145 0.000 1.039 70 T CA 1.092 63.263 62.100 0.119 0.000 1.141 70 T CB -0.572 68.332 68.868 0.060 0.000 0.869 70 T HN 0.339 nan 8.240 nan 0.000 0.437 71 G N 1.709 110.572 108.800 0.104 0.000 2.442 71 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.219 71 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.219 71 G C 1.539 176.510 174.900 0.119 0.000 1.141 71 G CA 0.847 46.005 45.100 0.096 0.000 0.763 71 G HN 0.386 nan 8.290 nan 0.000 0.554 72 L N -0.681 120.629 121.223 0.144 0.000 2.027 72 L HA 0.064 4.404 4.340 -0.000 0.000 0.206 72 L C 2.475 179.477 176.870 0.220 0.000 1.074 72 L CA 1.623 56.562 54.840 0.167 0.000 0.745 72 L CB -0.860 41.290 42.059 0.152 0.000 0.898 72 L HN 0.315 nan 8.230 nan 0.000 0.433 73 Y N -1.025 119.385 120.300 0.183 0.000 2.256 73 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 73 Y C 2.319 178.236 175.900 0.029 0.000 1.155 73 Y CA 1.957 60.116 58.100 0.098 0.000 1.203 73 Y CB -0.069 38.440 38.460 0.082 0.000 0.980 73 Y HN 0.062 nan 8.280 nan 0.000 0.530 74 V N -0.548 119.472 119.914 0.177 0.000 2.323 74 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 74 V C 2.237 178.350 176.094 0.031 0.000 1.041 74 V CA 1.511 63.875 62.300 0.107 0.000 1.025 74 V CB -0.805 31.083 31.823 0.108 0.000 0.656 74 V HN 0.404 nan 8.190 nan 0.000 0.451 75 L N 0.338 121.585 121.223 0.039 0.000 1.990 75 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 75 L C 2.527 179.393 176.870 -0.005 0.000 1.072 75 L CA 2.426 57.282 54.840 0.026 0.000 0.755 75 L CB -0.788 41.298 42.059 0.045 0.000 0.889 75 L HN 0.301 nan 8.230 nan 0.000 0.432 76 S N -0.384 115.285 115.700 -0.052 0.000 2.368 76 S HA -0.128 4.341 4.470 -0.000 0.000 0.225 76 S C 2.065 176.579 174.600 -0.143 0.000 1.030 76 S CA 1.069 59.192 58.200 -0.129 0.000 0.999 76 S CB -0.640 62.358 63.200 -0.337 0.000 0.844 76 S HN 0.679 nan 8.310 nan 0.000 0.459 77 A N 1.390 124.085 122.820 -0.207 0.000 1.902 77 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 77 A C 2.077 179.682 177.584 0.036 0.000 1.181 77 A CA 1.150 53.132 52.037 -0.091 0.000 0.623 77 A CB -0.670 18.296 19.000 -0.057 0.000 0.818 77 A HN 0.477 nan 8.150 nan 0.000 0.443 78 I N -0.640 119.940 120.570 0.017 0.000 2.315 78 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 78 I C 2.518 178.655 176.117 0.033 0.000 1.117 78 I CA 1.548 62.864 61.300 0.028 0.000 1.404 78 I CB -0.450 37.559 38.000 0.015 0.000 1.071 78 I HN 0.244 nan 8.210 nan 0.000 0.419 79 T N 0.884 115.460 114.554 0.037 0.000 2.708 79 T HA -0.211 4.138 4.350 -0.000 0.000 0.266 79 T C 1.675 176.429 174.700 0.089 0.000 1.037 79 T CA 1.472 63.600 62.100 0.046 0.000 1.146 79 T CB -0.383 68.510 68.868 0.040 0.000 0.865 79 T HN 0.312 nan 8.240 nan 0.000 0.435 80 F N 1.877 121.808 119.950 -0.032 0.000 2.216 80 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 80 F C 2.316 178.148 175.800 0.053 0.000 1.085 80 F CA 1.101 59.098 58.000 -0.006 0.000 1.326 80 F CB -0.754 38.214 39.000 -0.054 0.000 1.027 80 F HN 0.044 nan 8.300 nan 0.000 0.497 81 T N -0.135 114.379 114.554 -0.066 0.000 2.737 81 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 81 T C 2.181 176.873 174.700 -0.013 0.000 1.038 81 T CA 1.492 63.539 62.100 -0.088 0.000 1.144 81 T CB -1.116 67.766 68.868 0.024 0.000 0.866 81 T HN 0.436 nan 8.240 nan 0.000 0.434 82 G N 1.176 109.988 108.800 0.021 0.000 2.422 82 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 82 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 82 G C 1.496 176.486 174.900 0.151 0.000 1.146 82 G CA 0.447 45.597 45.100 0.082 0.000 0.769 82 G HN 0.432 nan 8.290 nan 0.000 0.547 83 L N -0.147 121.103 121.223 0.045 0.000 2.109 83 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 83 L C 2.954 179.852 176.870 0.047 0.000 1.086 83 L CA 0.539 55.408 54.840 0.048 0.000 0.760 83 L CB -0.453 41.598 42.059 -0.012 0.000 0.910 83 L HN 0.241 nan 8.230 nan 0.000 0.437 84 C N -1.257 118.005 119.300 -0.063 0.000 2.440 84 C HA -0.196 4.264 4.460 -0.000 0.000 0.278 84 C C 2.733 177.838 174.990 0.192 0.000 1.295 84 C CA 0.320 59.364 59.018 0.042 0.000 1.738 84 C CB -0.670 26.991 27.740 -0.131 0.000 1.987 84 C HN 0.520 nan 8.230 nan 0.000 0.492 85 Y N 0.446 120.824 120.300 0.130 0.000 2.114 85 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 85 Y C 2.277 178.370 175.900 0.322 0.000 1.143 85 Y CA 2.037 60.302 58.100 0.274 0.000 1.135 85 Y CB -0.713 37.841 38.460 0.157 0.000 0.980 85 Y HN 0.315 nan 8.280 nan 0.000 0.499 86 F N 1.385 121.493 119.950 0.264 0.000 2.154 86 F HA -0.288 4.239 4.527 -0.000 0.000 0.301 86 F C 1.947 177.745 175.800 -0.003 0.000 1.087 86 F CA 2.114 60.203 58.000 0.150 0.000 1.274 86 F CB -0.537 38.523 39.000 0.101 0.000 1.009 86 F HN 0.106 nan 8.300 nan 0.000 0.485 87 N N -1.120 117.588 118.700 0.013 0.000 2.244 87 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 87 N C 1.608 177.010 175.510 -0.179 0.000 1.016 87 N CA 1.290 54.209 53.050 -0.219 0.000 0.866 87 N CB -0.632 37.502 38.487 -0.588 0.000 0.980 87 N HN 0.472 nan 8.380 nan 0.000 0.430 88 Y N -0.735 119.448 120.300 -0.195 0.000 2.347 88 Y HA 0.007 4.557 4.550 -0.000 0.000 0.294 88 Y C 1.154 176.757 175.900 -0.495 0.000 1.117 88 Y CA 1.150 59.079 58.100 -0.284 0.000 1.184 88 Y CB -0.000 38.243 38.460 -0.360 0.000 1.047 88 Y HN -0.022 nan 8.280 nan 0.000 0.546 89 Y N -0.867 119.242 120.300 -0.318 0.000 2.481 89 Y HA 0.139 4.689 4.550 -0.000 0.000 0.258 89 Y C 0.975 176.665 175.900 -0.349 0.000 1.103 89 Y CA 0.198 58.082 58.100 -0.360 0.000 1.287 89 Y CB 0.370 38.509 38.460 -0.534 0.000 1.108 89 Y HN 0.002 nan 8.280 nan 0.000 0.529 90 D N -1.199 118.994 120.400 -0.345 0.000 2.712 90 D HA 0.134 4.774 4.640 -0.000 0.000 0.252 90 D C 1.422 177.398 176.300 -0.539 0.000 1.123 90 D CA 0.255 53.961 54.000 -0.490 0.000 1.109 90 D CB 1.677 41.978 40.800 -0.831 0.000 1.313 90 D HN -0.101 nan 8.370 nan 0.000 0.629 91 V N -1.675 117.921 119.914 -0.529 0.000 2.720 91 V HA 0.262 4.382 4.120 -0.000 0.000 0.256 91 V C 1.111 177.060 176.094 -0.241 0.000 1.082 91 V CA 1.211 63.333 62.300 -0.295 0.000 1.101 91 V CB -1.467 30.281 31.823 -0.125 0.000 0.693 91 V HN 0.858 nan 8.190 nan 0.000 0.479 92 G N -0.548 108.048 108.800 -0.341 0.000 2.719 92 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 92 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 92 G C -0.083 174.986 174.900 0.281 0.000 1.201 92 G CA -0.267 44.829 45.100 -0.007 0.000 0.768 92 G HN 0.327 nan 8.290 nan 0.000 0.629 93 I N 0.399 121.115 120.570 0.243 0.000 2.091 93 I HA -0.361 3.809 4.170 -0.000 0.000 0.240 93 I C 3.138 179.304 176.117 0.081 0.000 1.046 93 I CA 2.500 63.880 61.300 0.133 0.000 1.306 93 I CB -0.746 37.268 38.000 0.023 0.000 1.018 93 I HN 0.701 nan 8.210 nan 0.000 0.404 94 C N 0.455 119.776 119.300 0.035 0.000 2.413 94 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 94 C C 2.905 177.908 174.990 0.022 0.000 1.228 94 C CA 1.282 60.307 59.018 0.011 0.000 1.731 94 C CB -0.913 26.822 27.740 -0.008 0.000 2.042 94 C HN 0.459 nan 8.230 nan 0.000 0.468 95 K N 1.670 122.086 120.400 0.027 0.000 2.097 95 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 95 K C 1.965 178.615 176.600 0.083 0.000 1.049 95 K CA 1.833 58.139 56.287 0.031 0.000 0.933 95 K CB -0.494 32.008 32.500 0.003 0.000 0.717 95 K HN 0.379 nan 8.250 nan 0.000 0.442 96 A N 0.060 122.972 122.820 0.153 0.000 1.972 96 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 96 A C 2.276 179.944 177.584 0.140 0.000 1.169 96 A CA 1.762 53.918 52.037 0.198 0.000 0.635 96 A CB -0.642 18.544 19.000 0.310 0.000 0.810 96 A HN 0.153 nan 8.150 nan 0.000 0.446 97 V N -0.361 119.612 119.914 0.098 0.000 2.379 97 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 97 V C 3.043 179.227 176.094 0.150 0.000 1.044 97 V CA 1.741 64.097 62.300 0.094 0.000 1.036 97 V CB -1.088 30.726 31.823 -0.014 0.000 0.664 97 V HN 0.607 nan 8.190 nan 0.000 0.453 98 A N -0.644 122.233 122.820 0.095 0.000 1.940 98 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 98 A C 2.218 179.895 177.584 0.154 0.000 1.176 98 A CA 2.295 54.399 52.037 0.111 0.000 0.631 98 A CB -0.447 18.577 19.000 0.040 0.000 0.814 98 A HN 0.519 nan 8.150 nan 0.000 0.446 99 M N -1.586 118.093 119.600 0.132 0.000 2.236 99 M HA 0.023 4.503 4.480 -0.000 0.000 0.266 99 M C 2.152 178.532 176.300 0.133 0.000 1.070 99 M CA 1.070 56.438 55.300 0.113 0.000 1.137 99 M CB -0.247 32.408 32.600 0.092 0.000 1.378 99 M HN 0.461 nan 8.290 nan 0.000 0.426 100 L N -0.475 120.855 121.223 0.178 0.000 2.141 100 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 100 L C 1.764 178.738 176.870 0.174 0.000 1.094 100 L CA 1.586 56.528 54.840 0.170 0.000 0.763 100 L CB -0.410 41.783 42.059 0.225 0.000 0.908 100 L HN 0.407 nan 8.230 nan 0.000 0.437 101 W N -0.572 120.740 121.300 0.020 0.000 3.204 101 W HA 0.038 4.698 4.660 -0.000 0.000 0.249 101 W C 1.542 178.071 176.519 0.018 0.000 1.322 101 W CA 0.401 57.758 57.345 0.021 0.000 1.593 101 W CB 0.256 29.735 29.460 0.030 0.000 1.122 101 W HN 0.267 nan 8.180 nan 0.000 0.710 102 S N -0.201 115.545 115.700 0.077 0.000 2.502 102 S HA 0.111 4.581 4.470 -0.000 0.000 0.215 102 S C 1.020 175.601 174.600 -0.032 0.000 1.009 102 S CA -0.247 57.969 58.200 0.026 0.000 0.908 102 S CB 0.550 63.779 63.200 0.047 0.000 0.801 102 S HN -0.011 nan 8.310 nan 0.000 0.505 103 I N 0.000 120.534 120.570 -0.060 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 103 I CA 0.000 61.256 61.300 -0.074 0.000 1.566 103 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494