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 3ae7_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.595 174.600 -0.009 0.000 1.055 35 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 35 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 36 S N 3.272 118.968 115.700 -0.007 0.000 2.528 36 S HA 0.403 4.873 4.470 -0.000 0.000 0.277 36 S C -0.085 174.511 174.600 -0.007 0.000 1.297 36 S CA -0.449 57.748 58.200 -0.005 0.000 1.052 36 S CB -0.079 63.120 63.200 -0.002 0.000 0.917 36 S HN 0.630 nan 8.310 nan 0.000 0.492 37 K N 3.595 123.992 120.400 -0.004 0.000 2.257 37 K HA 0.625 4.945 4.320 -0.000 0.000 0.270 37 K C 0.426 177.028 176.600 0.003 0.000 1.098 37 K CA -0.635 55.648 56.287 -0.005 0.000 0.943 37 K CB 1.030 33.526 32.500 -0.006 0.000 1.316 37 K HN 0.433 nan 8.250 nan 0.000 0.447 38 A N 2.909 125.728 122.820 -0.001 0.000 2.013 38 A HA 0.217 4.537 4.320 -0.000 0.000 0.204 38 A C 2.098 179.687 177.584 0.009 0.000 1.262 38 A CA 0.568 52.608 52.037 0.004 0.000 0.800 38 A CB -0.163 18.833 19.000 -0.006 0.000 0.909 38 A HN 0.726 nan 8.150 nan 0.000 0.472 39 A N 0.730 123.546 122.820 -0.006 0.000 1.969 39 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 39 A C 2.412 180.030 177.584 0.057 0.000 1.169 39 A CA 2.117 54.156 52.037 0.003 0.000 0.635 39 A CB -0.714 18.270 19.000 -0.028 0.000 0.810 39 A HN 0.882 nan 8.150 nan 0.000 0.445 40 S N -0.158 115.561 115.700 0.032 0.000 2.395 40 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 40 S C 1.825 176.494 174.600 0.114 0.000 1.027 40 S CA 1.143 59.372 58.200 0.048 0.000 0.965 40 S CB -0.598 62.598 63.200 -0.007 0.000 0.812 40 S HN 0.421 nan 8.310 nan 0.000 0.482 41 L N 0.894 122.160 121.223 0.072 0.000 2.156 41 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 41 L C 3.016 179.887 176.870 0.002 0.000 1.095 41 L CA 1.512 56.384 54.840 0.052 0.000 0.770 41 L CB -0.691 41.391 42.059 0.038 0.000 0.914 41 L HN 0.515 nan 8.230 nan 0.000 0.439 42 H N -0.921 118.081 119.070 -0.113 0.000 2.389 42 H HA -0.252 4.304 4.556 -0.000 0.000 0.299 42 H C 2.069 177.210 175.328 -0.311 0.000 1.081 42 H CA 1.889 57.746 56.048 -0.319 0.000 1.345 42 H CB -0.046 29.526 29.762 -0.316 0.000 1.393 42 H HN 0.459 nan 8.280 nan 0.000 0.520 43 W N 2.272 123.428 121.300 -0.240 0.000 2.355 43 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 43 W C 2.699 179.088 176.519 -0.217 0.000 1.206 43 W CA 3.105 60.317 57.345 -0.222 0.000 1.284 43 W CB -0.493 28.908 29.460 -0.098 0.000 1.145 43 W HN 0.257 nan 8.180 nan 0.000 0.502 44 T N -2.341 112.260 114.554 0.077 0.000 2.833 44 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 44 T C 1.982 176.566 174.700 -0.193 0.000 1.054 44 T CA 1.397 63.465 62.100 -0.053 0.000 1.135 44 T CB -1.377 67.562 68.868 0.118 0.000 0.869 44 T HN 0.254 nan 8.240 nan 0.000 0.466 45 G N 1.362 110.019 108.800 -0.238 0.000 2.432 45 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 45 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 45 G C 1.494 176.289 174.900 -0.174 0.000 1.135 45 G CA 0.632 45.606 45.100 -0.209 0.000 0.767 45 G HN 0.618 nan 8.290 nan 0.000 0.550 46 E N -0.040 119.883 120.200 -0.462 0.000 2.150 46 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 46 E C 2.672 179.148 176.600 -0.208 0.000 0.985 46 E CA 0.374 56.601 56.400 -0.288 0.000 0.814 46 E CB 0.071 29.464 29.700 -0.513 0.000 0.752 46 E HN 0.188 nan 8.360 nan 0.000 0.466 47 R N 0.211 120.494 120.500 -0.362 0.000 2.161 47 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 47 R C 2.277 178.503 176.300 -0.124 0.000 1.055 47 R CA 0.408 56.327 56.100 -0.302 0.000 0.996 47 R CB -0.639 29.361 30.300 -0.499 0.000 0.901 47 R HN 0.098 nan 8.270 nan 0.000 0.456 48 V N 1.699 121.566 119.914 -0.077 0.000 2.307 48 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 48 V C 2.535 178.649 176.094 0.032 0.000 1.045 48 V CA 1.879 64.175 62.300 -0.007 0.000 1.024 48 V CB -0.551 31.283 31.823 0.019 0.000 0.651 48 V HN 0.159 nan 8.190 nan 0.000 0.449 49 V N -2.923 117.043 119.914 0.087 0.000 2.809 49 V HA -0.103 4.017 4.120 -0.000 0.000 0.256 49 V C 2.203 178.347 176.094 0.083 0.000 1.080 49 V CA 1.909 64.276 62.300 0.112 0.000 1.102 49 V CB -0.584 31.352 31.823 0.190 0.000 0.705 49 V HN 0.432 nan 8.190 nan 0.000 0.475 50 S N 1.519 117.270 115.700 0.084 0.000 2.355 50 S HA -0.113 4.356 4.470 -0.000 0.000 0.222 50 S C 1.987 176.565 174.600 -0.037 0.000 1.031 50 S CA 1.720 59.931 58.200 0.019 0.000 0.993 50 S CB -0.203 63.020 63.200 0.038 0.000 0.859 50 S HN 0.833 nan 8.310 nan 0.000 0.453 51 V N -0.261 119.639 119.914 -0.024 0.000 2.871 51 V HA 0.113 4.233 4.120 -0.000 0.000 0.256 51 V C 1.961 178.045 176.094 -0.017 0.000 1.082 51 V CA 0.858 63.144 62.300 -0.023 0.000 1.105 51 V CB -0.695 31.118 31.823 -0.017 0.000 0.713 51 V HN 0.298 nan 8.190 nan 0.000 0.473 52 L N -0.364 120.853 121.223 -0.010 0.000 2.095 52 L HA 0.146 4.486 4.340 -0.000 0.000 0.204 52 L C 2.217 179.075 176.870 -0.020 0.000 1.080 52 L CA 1.797 56.634 54.840 -0.005 0.000 0.759 52 L CB -0.445 41.621 42.059 0.012 0.000 0.914 52 L HN 0.356 nan 8.230 nan 0.000 0.439 53 L N -1.228 119.967 121.223 -0.047 0.000 2.156 53 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 53 L C 2.123 178.947 176.870 -0.077 0.000 1.095 53 L CA 1.367 56.159 54.840 -0.079 0.000 0.770 53 L CB -0.503 41.455 42.059 -0.168 0.000 0.914 53 L HN 0.316 nan 8.230 nan 0.000 0.439 54 L N -0.840 120.341 121.223 -0.071 0.000 2.156 54 L HA 0.095 4.434 4.340 -0.000 0.000 0.208 54 L C 2.164 179.014 176.870 -0.033 0.000 1.095 54 L CA 1.712 56.520 54.840 -0.053 0.000 0.770 54 L CB -0.889 41.142 42.059 -0.046 0.000 0.914 54 L HN 0.247 nan 8.230 nan 0.000 0.439 55 G N -1.266 107.519 108.800 -0.023 0.000 2.712 55 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 55 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 55 G C 1.439 176.335 174.900 -0.006 0.000 1.142 55 G CA 0.399 45.492 45.100 -0.011 0.000 0.789 55 G HN 0.394 nan 8.290 nan 0.000 0.535 56 L N -0.179 121.037 121.223 -0.012 0.000 2.354 56 L HA 0.265 4.605 4.340 -0.000 0.000 0.212 56 L C 2.616 179.480 176.870 -0.009 0.000 1.091 56 L CA 0.018 54.855 54.840 -0.006 0.000 0.828 56 L CB -0.092 41.964 42.059 -0.006 0.000 0.973 56 L HN 0.134 nan 8.230 nan 0.000 0.461 57 L N 0.614 121.824 121.223 -0.022 0.000 2.046 57 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 57 L C -0.098 176.767 176.870 -0.008 0.000 1.077 57 L CA 1.370 56.192 54.840 -0.030 0.000 0.747 57 L CB -1.828 40.202 42.059 -0.049 0.000 0.896 57 L HN 0.284 nan 8.230 nan 0.000 0.432 58 P HA -0.050 nan 4.420 nan 0.000 0.227 58 P C 1.302 178.646 177.300 0.074 0.000 1.161 58 P CA 1.307 64.432 63.100 0.042 0.000 0.788 58 P CB 0.170 31.883 31.700 0.022 0.000 0.822 59 A N 0.677 123.519 122.820 0.036 0.000 1.968 59 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 59 A C 2.396 179.992 177.584 0.020 0.000 1.169 59 A CA 1.604 53.656 52.037 0.026 0.000 0.638 59 A CB -1.264 17.745 19.000 0.014 0.000 0.812 59 A HN 0.220 nan 8.150 nan 0.000 0.446 60 A N -1.798 121.035 122.820 0.021 0.000 2.016 60 A HA 0.034 4.353 4.320 -0.000 0.000 0.217 60 A C 2.048 179.638 177.584 0.011 0.000 1.162 60 A CA 1.391 53.429 52.037 0.002 0.000 0.662 60 A CB -0.596 18.396 19.000 -0.013 0.000 0.812 60 A HN 0.671 nan 8.150 nan 0.000 0.450 61 Y N 0.207 120.456 120.300 -0.086 0.000 2.206 61 Y HA 0.011 4.561 4.550 -0.000 0.000 0.292 61 Y C 1.858 177.722 175.900 -0.062 0.000 1.123 61 Y CA 1.649 59.692 58.100 -0.094 0.000 1.142 61 Y CB -0.191 38.211 38.460 -0.098 0.000 1.006 61 Y HN 0.180 nan 8.280 nan 0.000 0.518 62 L N -0.191 121.018 121.223 -0.024 0.000 2.072 62 L HA -0.102 4.237 4.340 -0.000 0.000 0.205 62 L C 0.414 177.220 176.870 -0.105 0.000 1.079 62 L CA 1.360 56.145 54.840 -0.093 0.000 0.752 62 L CB -0.269 41.803 42.059 0.022 0.000 0.906 62 L HN 0.141 nan 8.230 nan 0.000 0.436 63 N N 0.126 118.789 118.700 -0.062 0.000 2.804 63 N HA 0.216 4.956 4.740 -0.000 0.000 0.251 63 N C -2.664 172.814 175.510 -0.052 0.000 1.250 63 N CA -1.524 51.493 53.050 -0.054 0.000 0.820 63 N CB 1.145 39.616 38.487 -0.027 0.000 1.156 63 N HN -0.145 nan 8.380 nan 0.000 0.512 64 P HA 0.264 nan 4.420 nan 0.000 0.288 64 P C -0.597 176.672 177.300 -0.052 0.000 1.363 64 P CA -0.486 62.574 63.100 -0.067 0.000 0.837 64 P CB 0.204 31.849 31.700 -0.093 0.000 0.981 65 C N 0.050 119.329 119.300 -0.035 0.000 3.285 65 C HA 0.563 5.023 4.460 -0.000 0.000 0.320 65 C C 2.080 177.064 174.990 -0.010 0.000 1.411 65 C CA -0.422 58.582 59.018 -0.024 0.000 1.429 65 C CB 1.186 28.919 27.740 -0.011 0.000 1.812 65 C HN 0.405 nan 8.230 nan 0.000 0.454 66 S N 0.154 115.857 115.700 0.006 0.000 2.382 66 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 66 S C 1.962 176.658 174.600 0.160 0.000 1.027 66 S CA 2.123 60.352 58.200 0.048 0.000 0.991 66 S CB -0.625 62.612 63.200 0.062 0.000 0.823 66 S HN 1.311 nan 8.310 nan 0.000 0.469 67 A N 0.550 123.449 122.820 0.131 0.000 1.969 67 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 67 A C 2.064 179.734 177.584 0.142 0.000 1.169 67 A CA 1.584 53.718 52.037 0.161 0.000 0.635 67 A CB -0.554 18.494 19.000 0.082 0.000 0.810 67 A HN 0.584 nan 8.150 nan 0.000 0.445 68 M N -0.041 119.602 119.600 0.072 0.000 2.319 68 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 68 M C 1.065 177.380 176.300 0.024 0.000 1.068 68 M CA 1.296 56.621 55.300 0.042 0.000 1.118 68 M CB -0.366 32.240 32.600 0.010 0.000 1.395 68 M HN 0.348 nan 8.290 nan 0.000 0.435 69 D N -1.074 119.316 120.400 -0.017 0.000 2.117 69 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 69 D C 1.714 177.921 176.300 -0.156 0.000 0.987 69 D CA 1.588 55.509 54.000 -0.132 0.000 0.829 69 D CB -0.232 40.400 40.800 -0.280 0.000 0.961 69 D HN 0.450 nan 8.370 nan 0.000 0.460 70 Y N 1.207 121.529 120.300 0.037 0.000 2.286 70 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 70 Y C 2.810 178.764 175.900 0.091 0.000 1.124 70 Y CA 1.039 59.172 58.100 0.056 0.000 1.178 70 Y CB -0.282 38.208 38.460 0.050 0.000 1.010 70 Y HN -0.043 nan 8.280 nan 0.000 0.536 71 S N -0.154 115.673 115.700 0.212 0.000 2.402 71 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 71 S C 1.887 176.547 174.600 0.099 0.000 1.021 71 S CA 1.132 59.415 58.200 0.139 0.000 0.974 71 S CB -0.726 62.531 63.200 0.096 0.000 0.800 71 S HN 0.352 nan 8.310 nan 0.000 0.484 72 L N 1.578 122.845 121.223 0.073 0.000 2.179 72 L HA 0.362 4.702 4.340 -0.000 0.000 0.208 72 L C 2.571 179.480 176.870 0.064 0.000 1.096 72 L CA 1.294 56.159 54.840 0.042 0.000 0.779 72 L CB -0.990 41.076 42.059 0.011 0.000 0.922 72 L HN 0.366 nan 8.230 nan 0.000 0.443 73 A N -0.847 122.030 122.820 0.096 0.000 1.930 73 A HA 0.078 4.398 4.320 -0.000 0.000 0.215 73 A C 2.381 180.145 177.584 0.301 0.000 1.176 73 A CA 1.190 53.314 52.037 0.145 0.000 0.632 73 A CB -0.833 18.210 19.000 0.072 0.000 0.819 73 A HN 0.452 nan 8.150 nan 0.000 0.445 74 A N -0.312 122.710 122.820 0.338 0.000 1.968 74 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 74 A C 2.340 179.947 177.584 0.039 0.000 1.169 74 A CA 1.731 53.920 52.037 0.254 0.000 0.638 74 A CB -0.628 18.500 19.000 0.213 0.000 0.812 74 A HN 0.907 nan 8.150 nan 0.000 0.446 75 A N -1.127 121.727 122.820 0.057 0.000 1.975 75 A HA 0.234 4.554 4.320 -0.000 0.000 0.215 75 A C 1.969 179.572 177.584 0.031 0.000 1.170 75 A CA 1.161 53.209 52.037 0.019 0.000 0.656 75 A CB -0.364 18.646 19.000 0.017 0.000 0.821 75 A HN 0.434 nan 8.150 nan 0.000 0.449 76 L N 0.396 121.649 121.223 0.050 0.000 2.156 76 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 76 L C 2.664 179.581 176.870 0.079 0.000 1.095 76 L CA 2.471 57.343 54.840 0.054 0.000 0.770 76 L CB -0.393 41.694 42.059 0.045 0.000 0.914 76 L HN 0.564 nan 8.230 nan 0.000 0.439 77 T N -3.987 110.613 114.554 0.076 0.000 3.009 77 T HA -0.062 4.288 4.350 -0.000 0.000 0.258 77 T C 1.948 176.619 174.700 -0.047 0.000 1.063 77 T CA 0.738 62.871 62.100 0.055 0.000 1.139 77 T CB -0.468 68.478 68.868 0.130 0.000 0.890 77 T HN 0.256 nan 8.240 nan 0.000 0.471 78 L N 0.173 121.311 121.223 -0.143 0.000 2.044 78 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 78 L C 2.818 179.530 176.870 -0.262 0.000 1.075 78 L CA 1.804 56.436 54.840 -0.347 0.000 0.747 78 L CB -0.389 41.402 42.059 -0.445 0.000 0.903 78 L HN 0.377 nan 8.230 nan 0.000 0.435 79 H N -0.790 118.202 119.070 -0.130 0.000 2.353 79 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 79 H C 1.963 177.317 175.328 0.045 0.000 1.090 79 H CA 1.817 57.867 56.048 0.004 0.000 1.327 79 H CB -0.141 29.630 29.762 0.015 0.000 1.383 79 H HN 0.344 nan 8.280 nan 0.000 0.508 80 G N -1.352 107.527 108.800 0.132 0.000 2.408 80 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 80 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 80 G C 1.571 176.513 174.900 0.069 0.000 1.150 80 G CA 1.002 46.163 45.100 0.102 0.000 0.776 80 G HN 0.552 nan 8.290 nan 0.000 0.542 81 H N -0.932 118.101 119.070 -0.061 0.000 2.357 81 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 81 H C 2.041 177.401 175.328 0.054 0.000 1.082 81 H CA 1.597 57.606 56.048 -0.064 0.000 1.342 81 H CB -0.138 29.506 29.762 -0.197 0.000 1.389 81 H HN 0.373 nan 8.280 nan 0.000 0.511 82 W N 0.509 121.747 121.300 -0.103 0.000 2.584 82 W HA 0.223 4.883 4.660 -0.000 0.000 0.264 82 W C 2.453 178.872 176.519 -0.166 0.000 1.264 82 W CA 0.936 58.196 57.345 -0.141 0.000 1.306 82 W CB -0.996 28.387 29.460 -0.128 0.000 1.110 82 W HN 0.378 nan 8.180 nan 0.000 0.606 83 G N 0.701 109.506 108.800 0.008 0.000 2.434 83 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 83 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 83 G C 1.344 176.245 174.900 0.000 0.000 1.202 83 G CA 1.002 46.072 45.100 -0.050 0.000 0.788 83 G HN -0.014 nan 8.290 nan 0.000 0.539 84 I N 2.080 122.656 120.570 0.011 0.000 2.493 84 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 84 I C 2.986 179.099 176.117 -0.006 0.000 1.160 84 I CA 1.094 62.405 61.300 0.019 0.000 1.445 84 I CB -1.561 36.460 38.000 0.036 0.000 1.086 84 I HN 0.233 nan 8.210 nan 0.000 0.433 85 G N 0.615 109.391 108.800 -0.042 0.000 2.442 85 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.219 85 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.219 85 G C 1.545 176.434 174.900 -0.019 0.000 1.141 85 G CA 0.323 45.394 45.100 -0.048 0.000 0.763 85 G HN 0.338 nan 8.290 nan 0.000 0.554 86 Q N -0.019 119.780 119.800 -0.003 0.000 2.230 86 Q HA 0.022 4.361 4.340 -0.000 0.000 0.202 86 Q C 2.931 178.891 176.000 -0.067 0.000 0.963 86 Q CA 0.676 56.464 55.803 -0.025 0.000 0.866 86 Q CB -0.199 28.532 28.738 -0.011 0.000 0.931 86 Q HN 0.462 nan 8.270 nan 0.000 0.452 87 V N 0.055 119.947 119.914 -0.036 0.000 2.379 87 V HA -0.161 3.958 4.120 -0.000 0.000 0.245 87 V C 2.427 178.505 176.094 -0.026 0.000 1.044 87 V CA 1.104 63.387 62.300 -0.029 0.000 1.036 87 V CB -0.568 31.308 31.823 0.088 0.000 0.664 87 V HN 0.060 nan 8.190 nan 0.000 0.453 88 V N 1.272 121.187 119.914 0.002 0.000 2.343 88 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 88 V C 2.820 178.901 176.094 -0.023 0.000 1.051 88 V CA 2.514 64.823 62.300 0.014 0.000 1.036 88 V CB -1.246 30.584 31.823 0.012 0.000 0.654 88 V HN 0.820 nan 8.190 nan 0.000 0.451 89 T N -2.343 112.176 114.554 -0.057 0.000 2.915 89 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 89 T C 1.407 176.041 174.700 -0.110 0.000 1.071 89 T CA 1.611 63.669 62.100 -0.071 0.000 1.132 89 T CB -0.336 68.488 68.868 -0.074 0.000 0.878 89 T HN 0.421 nan 8.240 nan 0.000 0.479 90 D N 0.495 120.770 120.400 -0.208 0.000 2.106 90 D HA 0.091 4.731 4.640 -0.000 0.000 0.203 90 D C 1.736 177.861 176.300 -0.293 0.000 0.977 90 D CA 1.171 54.951 54.000 -0.367 0.000 0.844 90 D CB -0.269 40.092 40.800 -0.731 0.000 1.002 90 D HN 0.580 nan 8.370 nan 0.000 0.461 91 Y N 0.063 120.366 120.300 0.004 0.000 2.396 91 Y HA 0.171 4.721 4.550 -0.000 0.000 0.292 91 Y C 0.871 176.772 175.900 0.002 0.000 1.128 91 Y CA -0.316 57.786 58.100 0.004 0.000 1.194 91 Y CB 0.252 38.715 38.460 0.005 0.000 1.124 91 Y HN -0.304 nan 8.280 nan 0.000 0.543 92 V N 4.499 124.497 119.914 0.140 0.000 2.409 92 V HA 0.015 4.134 4.120 -0.000 0.000 0.270 92 V C 0.077 176.200 176.094 0.049 0.000 1.019 92 V CA -0.181 62.169 62.300 0.082 0.000 1.066 92 V CB -0.617 31.242 31.823 0.059 0.000 1.021 92 V HN 0.179 nan 8.190 nan 0.000 0.476 93 R N 3.684 124.212 120.500 0.048 0.000 2.404 93 R HA 0.764 5.104 4.340 -0.000 0.000 0.291 93 R C 0.520 176.833 176.300 0.021 0.000 1.025 93 R CA 0.270 56.388 56.100 0.031 0.000 0.991 93 R CB 1.377 31.697 30.300 0.033 0.000 1.053 93 R HN 1.021 nan 8.270 nan 0.000 0.479 94 G N 1.310 110.118 108.800 0.013 0.000 2.459 94 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.685 94 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.685 94 G C -0.146 174.758 174.900 0.007 0.000 1.303 94 G CA -0.148 44.958 45.100 0.010 0.000 0.907 94 G HN 0.524 nan 8.290 nan 0.000 0.632 95 D N -0.381 120.022 120.400 0.005 0.000 2.183 95 D HA 0.292 4.932 4.640 -0.000 0.000 0.205 95 D C 2.511 178.814 176.300 0.006 0.000 0.962 95 D CA 2.254 56.256 54.000 0.004 0.000 0.849 95 D CB 0.028 40.829 40.800 0.002 0.000 0.978 95 D HN 0.868 nan 8.370 nan 0.000 0.488 96 A N -0.317 122.507 122.820 0.007 0.000 1.984 96 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 96 A C 2.175 179.766 177.584 0.010 0.000 1.173 96 A CA 0.295 52.337 52.037 0.008 0.000 0.673 96 A CB -0.437 18.567 19.000 0.007 0.000 0.830 96 A HN 0.280 nan 8.150 nan 0.000 0.453 97 L N -0.963 120.267 121.223 0.012 0.000 2.095 97 L HA -0.144 4.196 4.340 -0.000 0.000 0.204 97 L C 2.816 179.696 176.870 0.017 0.000 1.080 97 L CA 1.461 56.310 54.840 0.015 0.000 0.759 97 L CB -0.310 41.759 42.059 0.017 0.000 0.914 97 L HN 0.514 nan 8.230 nan 0.000 0.439 98 Q N 0.249 120.058 119.800 0.014 0.000 2.079 98 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 98 Q C 2.110 178.118 176.000 0.014 0.000 0.974 98 Q CA 1.467 57.278 55.803 0.013 0.000 0.840 98 Q CB 0.175 28.916 28.738 0.005 0.000 0.898 98 Q HN 0.401 nan 8.270 nan 0.000 0.430 99 K N -0.425 119.983 120.400 0.013 0.000 2.148 99 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 99 K C 1.933 178.546 176.600 0.021 0.000 1.050 99 K CA 0.907 57.204 56.287 0.016 0.000 0.942 99 K CB -0.004 32.504 32.500 0.013 0.000 0.724 99 K HN 0.174 nan 8.250 nan 0.000 0.446 100 A N 1.269 124.100 122.820 0.019 0.000 1.968 100 A HA 0.003 4.322 4.320 -0.000 0.000 0.217 100 A C 2.281 179.879 177.584 0.023 0.000 1.169 100 A CA 1.505 53.553 52.037 0.019 0.000 0.638 100 A CB -0.364 18.645 19.000 0.015 0.000 0.812 100 A HN 0.295 nan 8.150 nan 0.000 0.446 101 A N -0.433 122.402 122.820 0.025 0.000 1.930 101 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 101 A C 2.065 179.672 177.584 0.039 0.000 1.176 101 A CA 1.336 53.391 52.037 0.030 0.000 0.632 101 A CB -0.237 18.781 19.000 0.030 0.000 0.819 101 A HN 0.296 nan 8.150 nan 0.000 0.445 102 K N 0.006 120.428 120.400 0.038 0.000 2.097 102 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 102 K C 2.177 178.824 176.600 0.079 0.000 1.050 102 K CA 1.189 57.507 56.287 0.053 0.000 0.938 102 K CB -0.472 32.052 32.500 0.040 0.000 0.718 102 K HN 0.438 nan 8.250 nan 0.000 0.442 103 A N 0.814 123.670 122.820 0.060 0.000 1.968 103 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 103 A C 2.388 180.008 177.584 0.059 0.000 1.169 103 A CA 1.763 53.836 52.037 0.060 0.000 0.638 103 A CB -0.740 18.285 19.000 0.042 0.000 0.812 103 A HN 0.361 nan 8.150 nan 0.000 0.446 104 G N -0.366 108.462 108.800 0.047 0.000 2.403 104 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 104 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 104 G C 1.438 176.371 174.900 0.055 0.000 1.154 104 G CA 1.074 46.195 45.100 0.034 0.000 0.784 104 G HN 0.458 nan 8.290 nan 0.000 0.538 105 L N 0.096 121.370 121.223 0.085 0.000 2.156 105 L HA 0.220 4.560 4.340 -0.000 0.000 0.208 105 L C 2.442 179.436 176.870 0.207 0.000 1.095 105 L CA 1.172 56.091 54.840 0.132 0.000 0.770 105 L CB -0.438 41.691 42.059 0.117 0.000 0.914 105 L HN 0.164 nan 8.230 nan 0.000 0.439 106 L N -0.270 121.076 121.223 0.205 0.000 2.083 106 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 106 L C 2.450 179.367 176.870 0.079 0.000 1.083 106 L CA 1.907 56.835 54.840 0.146 0.000 0.752 106 L CB -0.770 41.367 42.059 0.130 0.000 0.899 106 L HN 0.285 nan 8.230 nan 0.000 0.433 107 A N -1.009 121.869 122.820 0.098 0.000 1.929 107 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 107 A C 2.197 179.873 177.584 0.154 0.000 1.176 107 A CA 1.385 53.501 52.037 0.131 0.000 0.628 107 A CB -0.757 18.281 19.000 0.063 0.000 0.816 107 A HN 0.416 nan 8.150 nan 0.000 0.444 108 L N -0.007 121.267 121.223 0.085 0.000 2.093 108 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 108 L C 2.277 179.230 176.870 0.138 0.000 1.085 108 L CA 2.275 57.162 54.840 0.079 0.000 0.755 108 L CB -0.873 41.219 42.059 0.054 0.000 0.904 108 L HN 0.368 nan 8.230 nan 0.000 0.435 109 S N 0.182 115.951 115.700 0.115 0.000 2.387 109 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 109 S C 2.093 176.738 174.600 0.074 0.000 1.026 109 S CA 0.983 59.220 58.200 0.062 0.000 0.972 109 S CB -0.161 62.988 63.200 -0.084 0.000 0.814 109 S HN 0.594 nan 8.310 nan 0.000 0.477 110 A N 0.793 123.666 122.820 0.089 0.000 1.930 110 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 110 A C 1.782 179.454 177.584 0.147 0.000 1.175 110 A CA 1.161 53.264 52.037 0.110 0.000 0.627 110 A CB -0.777 18.279 19.000 0.095 0.000 0.815 110 A HN 0.451 nan 8.150 nan 0.000 0.443 111 F N 0.657 120.630 119.950 0.038 0.000 2.325 111 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 111 F C 2.613 178.437 175.800 0.039 0.000 1.090 111 F CA 1.759 59.776 58.000 0.029 0.000 1.392 111 F CB -0.464 38.543 39.000 0.012 0.000 1.053 111 F HN 0.161 nan 8.300 nan 0.000 0.521 112 T N -0.487 114.201 114.554 0.224 0.000 2.812 112 T HA -0.173 4.177 4.350 -0.000 0.000 0.264 112 T C 1.758 176.547 174.700 0.149 0.000 1.042 112 T CA 1.056 63.249 62.100 0.155 0.000 1.140 112 T CB -0.601 68.347 68.868 0.134 0.000 0.870 112 T HN 0.210 nan 8.240 nan 0.000 0.445 113 F N 2.204 122.166 119.950 0.019 0.000 2.206 113 F HA 0.193 4.720 4.527 -0.000 0.000 0.298 113 F C 2.384 178.201 175.800 0.027 0.000 1.090 113 F CA 0.667 58.673 58.000 0.011 0.000 1.323 113 F CB -0.520 38.466 39.000 -0.022 0.000 1.028 113 F HN 0.127 nan 8.300 nan 0.000 0.492 114 A N 0.045 122.838 122.820 -0.044 0.000 1.969 114 A HA 0.047 4.366 4.320 -0.000 0.000 0.218 114 A C 2.447 179.984 177.584 -0.079 0.000 1.169 114 A CA 1.382 53.337 52.037 -0.138 0.000 0.635 114 A CB -1.671 17.233 19.000 -0.160 0.000 0.810 114 A HN 0.475 nan 8.150 nan 0.000 0.445 115 G N -0.221 108.566 108.800 -0.023 0.000 2.394 115 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 115 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 115 G C 1.528 176.499 174.900 0.119 0.000 1.165 115 G CA 0.916 46.052 45.100 0.061 0.000 0.784 115 G HN 0.416 nan 8.290 nan 0.000 0.535 116 L N 0.018 121.251 121.223 0.016 0.000 2.109 116 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 116 L C 2.952 179.817 176.870 -0.008 0.000 1.086 116 L CA 0.492 55.338 54.840 0.011 0.000 0.760 116 L CB -0.386 41.647 42.059 -0.043 0.000 0.910 116 L HN 0.233 nan 8.230 nan 0.000 0.437 117 C N -1.279 117.943 119.300 -0.129 0.000 2.440 117 C HA -0.210 4.250 4.460 -0.000 0.000 0.278 117 C C 2.719 177.797 174.990 0.148 0.000 1.295 117 C CA 0.392 59.384 59.018 -0.043 0.000 1.738 117 C CB -0.742 26.892 27.740 -0.176 0.000 1.987 117 C HN 0.529 nan 8.230 nan 0.000 0.492 118 Y N -0.111 120.226 120.300 0.062 0.000 2.293 118 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 118 Y C 2.091 178.117 175.900 0.210 0.000 1.137 118 Y CA 1.472 59.675 58.100 0.170 0.000 1.202 118 Y CB -0.518 38.003 38.460 0.102 0.000 0.990 118 Y HN 0.345 nan 8.280 nan 0.000 0.537 119 F N 0.640 120.625 119.950 0.059 0.000 2.325 119 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 119 F C 1.784 177.514 175.800 -0.116 0.000 1.090 119 F CA 1.296 59.277 58.000 -0.032 0.000 1.392 119 F CB -0.229 38.772 39.000 0.002 0.000 1.053 119 F HN 0.040 nan 8.300 nan 0.000 0.521 120 N N -1.158 117.491 118.700 -0.085 0.000 2.333 120 N HA -0.141 4.598 4.740 -0.000 0.000 0.178 120 N C 1.553 176.952 175.510 -0.185 0.000 1.018 120 N CA 1.005 53.882 53.050 -0.289 0.000 0.882 120 N CB -0.595 37.443 38.487 -0.748 0.000 0.984 120 N HN 0.370 nan 8.380 nan 0.000 0.434 121 Y N 0.959 121.156 120.300 -0.172 0.000 2.177 121 Y HA 0.033 4.582 4.550 -0.000 0.000 0.291 121 Y C 2.327 178.001 175.900 -0.377 0.000 1.117 121 Y CA 1.512 59.505 58.100 -0.179 0.000 1.114 121 Y CB -0.128 38.255 38.460 -0.128 0.000 1.017 121 Y HN 0.143 nan 8.280 nan 0.000 0.505 122 H N -1.289 117.633 119.070 -0.246 0.000 2.525 122 H HA 0.069 4.625 4.556 -0.000 0.000 0.275 122 H C 0.249 175.341 175.328 -0.393 0.000 0.984 122 H CA 0.859 56.686 56.048 -0.369 0.000 1.264 122 H CB 0.398 29.816 29.762 -0.574 0.000 1.432 122 H HN 0.314 nan 8.280 nan 0.000 0.549 123 D N -0.763 119.410 120.400 -0.378 0.000 2.570 123 D HA 0.101 4.741 4.640 -0.000 0.000 0.266 123 D C 1.743 177.732 176.300 -0.518 0.000 1.182 123 D CA -0.410 53.295 54.000 -0.491 0.000 1.088 123 D CB 1.478 41.816 40.800 -0.771 0.000 1.186 123 D HN -0.216 nan 8.370 nan 0.000 0.618 124 V N -0.359 119.185 119.914 -0.616 0.000 2.307 124 V HA 0.182 4.302 4.120 -0.000 0.000 0.245 124 V C 1.107 176.996 176.094 -0.343 0.000 1.045 124 V CA 1.452 63.518 62.300 -0.389 0.000 1.024 124 V CB -1.078 30.590 31.823 -0.257 0.000 0.651 124 V HN 0.861 nan 8.190 nan 0.000 0.449 125 G N -0.136 108.399 108.800 -0.441 0.000 3.225 125 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 125 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 125 G C 0.147 175.075 174.900 0.046 0.000 1.105 125 G CA -0.232 44.764 45.100 -0.173 0.000 0.831 125 G HN 0.650 nan 8.290 nan 0.000 0.578 126 I N -0.805 119.867 120.570 0.170 0.000 2.300 126 I HA -0.233 3.937 4.170 -0.000 0.000 0.252 126 I C 2.566 178.705 176.117 0.038 0.000 1.119 126 I CA 1.948 63.336 61.300 0.146 0.000 1.384 126 I CB -0.947 37.087 38.000 0.058 0.000 1.062 126 I HN 0.485 nan 8.210 nan 0.000 0.426 127 C N 0.909 120.202 119.300 -0.011 0.000 2.453 127 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 127 C C 2.837 177.803 174.990 -0.041 0.000 1.262 127 C CA 1.418 60.411 59.018 -0.041 0.000 1.718 127 C CB -0.868 26.841 27.740 -0.051 0.000 2.031 127 C HN 0.541 nan 8.230 nan 0.000 0.480 128 K N 0.998 121.380 120.400 -0.031 0.000 2.262 128 K HA 0.208 4.527 4.320 -0.000 0.000 0.200 128 K C 1.918 178.526 176.600 0.014 0.000 1.049 128 K CA 1.133 57.404 56.287 -0.027 0.000 0.979 128 K CB -0.320 32.149 32.500 -0.051 0.000 0.773 128 K HN 0.327 nan 8.250 nan 0.000 0.474 129 A N 0.048 122.902 122.820 0.058 0.000 1.898 129 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 129 A C 2.195 179.856 177.584 0.127 0.000 1.181 129 A CA 1.565 53.685 52.037 0.139 0.000 0.620 129 A CB -0.768 18.444 19.000 0.353 0.000 0.819 129 A HN 0.147 nan 8.150 nan 0.000 0.442 130 V N -0.338 119.624 119.914 0.080 0.000 2.667 130 V HA -0.062 4.058 4.120 -0.000 0.000 0.252 130 V C 2.672 178.817 176.094 0.085 0.000 1.065 130 V CA 1.764 64.101 62.300 0.062 0.000 1.083 130 V CB -0.434 31.350 31.823 -0.065 0.000 0.692 130 V HN 0.576 nan 8.190 nan 0.000 0.468 131 A N -0.699 122.144 122.820 0.039 0.000 1.968 131 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 131 A C 2.140 179.816 177.584 0.153 0.000 1.169 131 A CA 1.870 53.951 52.037 0.074 0.000 0.638 131 A CB -0.377 18.628 19.000 0.009 0.000 0.812 131 A HN 0.541 nan 8.150 nan 0.000 0.446 132 M N -1.344 118.328 119.600 0.120 0.000 2.200 132 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 132 M C 2.048 178.434 176.300 0.144 0.000 1.066 132 M CA 1.092 56.459 55.300 0.111 0.000 1.127 132 M CB -0.255 32.393 32.600 0.080 0.000 1.379 132 M HN 0.415 nan 8.290 nan 0.000 0.420 133 L N -0.645 120.691 121.223 0.188 0.000 2.291 133 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 133 L C 1.962 178.985 176.870 0.255 0.000 1.120 133 L CA 1.462 56.421 54.840 0.199 0.000 0.799 133 L CB -0.398 41.789 42.059 0.215 0.000 0.925 133 L HN 0.398 nan 8.230 nan 0.000 0.446 134 W N 1.202 122.521 121.300 0.032 0.000 2.407 134 W HA -0.120 4.540 4.660 -0.000 0.000 0.305 134 W C 0.922 177.458 176.519 0.028 0.000 1.196 134 W CA 0.917 58.282 57.345 0.033 0.000 1.311 134 W CB 0.195 29.684 29.460 0.048 0.000 1.135 134 W HN 0.186 nan 8.180 nan 0.000 0.514 135 K N 0.867 121.389 120.400 0.203 0.000 2.758 135 K HA 0.339 4.659 4.320 -0.000 0.000 0.250 135 K C -0.548 176.081 176.600 0.049 0.000 1.268 135 K CA -0.040 56.302 56.287 0.092 0.000 1.228 135 K CB 0.086 32.650 32.500 0.106 0.000 1.715 135 K HN 0.114 nan 8.250 nan 0.000 0.334 136 L N 0.000 121.230 121.223 0.012 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.843 54.840 0.005 0.000 0.813 136 L CB 0.000 42.074 42.059 0.026 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502