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 3ko0_1_F DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGXXXD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 C N 1.803 121.109 119.300 0.010 0.000 2.386 3 C HA 0.551 5.012 4.460 0.001 0.000 0.318 3 C C -1.483 173.514 174.990 0.012 0.000 1.128 3 C CA -0.769 58.254 59.018 0.009 0.000 1.438 3 C CB 0.916 28.661 27.740 0.008 0.000 1.987 3 C HN 0.432 nan 8.230 nan 0.000 0.426 4 P HA -0.093 nan 4.420 nan 0.000 0.221 4 P C 1.589 178.898 177.300 0.014 0.000 1.150 4 P CA 0.642 63.751 63.100 0.015 0.000 0.800 4 P CB 0.278 31.986 31.700 0.013 0.000 0.787 5 L N 0.645 121.873 121.223 0.009 0.000 2.027 5 L HA -0.111 4.230 4.340 0.001 0.000 0.206 5 L C 2.180 179.059 176.870 0.016 0.000 1.074 5 L CA 1.927 56.772 54.840 0.007 0.000 0.745 5 L CB -1.267 40.791 42.059 -0.002 0.000 0.898 5 L HN -0.106 nan 8.230 nan 0.000 0.433 6 E N -0.711 119.499 120.200 0.016 0.000 2.118 6 E HA -0.248 4.102 4.350 0.001 0.000 0.195 6 E C 2.039 178.657 176.600 0.031 0.000 0.992 6 E CA 0.957 57.370 56.400 0.022 0.000 0.804 6 E CB -0.168 29.542 29.700 0.017 0.000 0.741 6 E HN 0.290 nan 8.360 nan 0.000 0.458 7 K N 0.961 121.379 120.400 0.029 0.000 2.097 7 K HA -0.055 4.265 4.320 0.001 0.000 0.205 7 K C 2.025 178.653 176.600 0.047 0.000 1.050 7 K CA 0.998 57.307 56.287 0.036 0.000 0.938 7 K CB -0.066 32.453 32.500 0.030 0.000 0.718 7 K HN 0.081 nan 8.250 nan 0.000 0.442 8 A N 1.380 124.225 122.820 0.042 0.000 1.902 8 A HA -0.132 4.188 4.320 0.001 0.000 0.217 8 A C 2.315 179.938 177.584 0.064 0.000 1.181 8 A CA 1.268 53.333 52.037 0.047 0.000 0.623 8 A CB -0.562 18.455 19.000 0.029 0.000 0.818 8 A HN 0.288 nan 8.150 nan 0.000 0.443 9 L N -0.579 120.680 121.223 0.061 0.000 2.093 9 L HA -0.181 4.159 4.340 0.001 0.000 0.208 9 L C 2.406 179.346 176.870 0.118 0.000 1.085 9 L CA 1.518 56.409 54.840 0.084 0.000 0.755 9 L CB -0.543 41.557 42.059 0.069 0.000 0.904 9 L HN 0.405 nan 8.230 nan 0.000 0.435 10 D N 0.063 120.520 120.400 0.094 0.000 2.106 10 D HA -0.186 4.454 4.640 0.001 0.000 0.191 10 D C 2.140 178.520 176.300 0.133 0.000 0.997 10 D CA 1.544 55.603 54.000 0.099 0.000 0.834 10 D CB -0.042 40.799 40.800 0.068 0.000 0.956 10 D HN 0.036 nan 8.370 nan 0.000 0.448 11 V N 0.437 120.424 119.914 0.123 0.000 2.332 11 V HA -0.284 3.836 4.120 0.001 0.000 0.248 11 V C 2.668 178.893 176.094 0.217 0.000 1.055 11 V CA 1.948 64.336 62.300 0.146 0.000 1.038 11 V CB -0.507 31.385 31.823 0.114 0.000 0.651 11 V HN 0.302 nan 8.190 nan 0.000 0.450 12 M N -0.714 119.019 119.600 0.222 0.000 2.080 12 M HA -0.166 4.315 4.480 0.001 0.000 0.260 12 M C 2.221 178.831 176.300 0.518 0.000 1.068 12 M CA 1.736 57.228 55.300 0.321 0.000 1.109 12 M CB -0.626 32.092 32.600 0.196 0.000 1.342 12 M HN 0.218 nan 8.290 nan 0.000 0.405 13 V N -0.458 119.723 119.914 0.445 0.000 2.427 13 V HA -0.204 3.917 4.120 0.001 0.000 0.248 13 V C 2.303 178.676 176.094 0.465 0.000 1.051 13 V CA 1.992 64.605 62.300 0.521 0.000 1.048 13 V CB -0.508 31.491 31.823 0.294 0.000 0.666 13 V HN 0.423 nan 8.190 nan 0.000 0.456 14 S N -0.562 115.330 115.700 0.320 0.000 2.395 14 S HA -0.137 4.333 4.470 0.001 0.000 0.225 14 S C 2.053 176.811 174.600 0.263 0.000 1.027 14 S CA 1.531 59.886 58.200 0.258 0.000 0.965 14 S CB -0.264 63.026 63.200 0.151 0.000 0.812 14 S HN 0.652 nan 8.310 nan 0.000 0.482 15 T N 1.948 116.671 114.554 0.283 0.000 2.788 15 T HA -0.038 4.313 4.350 0.001 0.000 0.268 15 T C 1.394 176.255 174.700 0.267 0.000 1.044 15 T CA 0.976 63.244 62.100 0.280 0.000 1.139 15 T CB -0.415 68.656 68.868 0.338 0.000 0.867 15 T HN 0.443 nan 8.240 nan 0.000 0.454 16 F N 1.608 121.563 119.950 0.008 0.000 2.095 16 F HA -0.183 4.344 4.527 0.001 0.000 0.298 16 F C 2.229 177.921 175.800 -0.180 0.000 1.104 16 F CA 1.608 59.414 58.000 -0.323 0.000 1.232 16 F CB -0.274 38.281 39.000 -0.742 0.000 0.987 16 F HN 0.255 nan 8.300 nan 0.000 0.475 17 H N -0.532 118.656 119.070 0.197 0.000 2.462 17 H HA -0.051 4.505 4.556 0.001 0.000 0.292 17 H C 2.105 177.369 175.328 -0.107 0.000 1.049 17 H CA 1.285 57.368 56.048 0.059 0.000 1.334 17 H CB -0.195 29.660 29.762 0.156 0.000 1.404 17 H HN 0.227 nan 8.280 nan 0.000 0.544 18 K N 0.129 120.503 120.400 -0.043 0.000 2.160 18 K HA -0.217 4.104 4.320 0.001 0.000 0.206 18 K C 0.743 177.014 176.600 -0.549 0.000 1.047 18 K CA 1.684 57.786 56.287 -0.308 0.000 0.930 18 K CB 0.013 32.275 32.500 -0.398 0.000 0.720 18 K HN 0.351 nan 8.250 nan 0.000 0.450 19 Y N -0.878 119.318 120.300 -0.174 0.000 2.522 19 Y HA 0.051 4.602 4.550 0.002 0.000 0.277 19 Y C 2.525 178.255 175.900 -0.284 0.000 1.104 19 Y CA 0.607 58.583 58.100 -0.207 0.000 1.260 19 Y CB 0.163 38.509 38.460 -0.190 0.000 1.151 19 Y HN 0.155 nan 8.280 nan 0.000 0.539 20 S N -0.700 114.790 115.700 -0.350 0.000 2.453 20 S HA -0.017 4.453 4.470 0.001 0.000 0.231 20 S C 2.100 176.560 174.600 -0.233 0.000 1.005 20 S CA 0.853 58.817 58.200 -0.393 0.000 0.949 20 S CB -0.725 62.020 63.200 -0.759 0.000 0.774 20 S HN 0.380 nan 8.310 nan 0.000 0.510 21 G N 1.261 109.946 108.800 -0.192 0.000 2.650 21 G HA2 0.033 3.994 3.960 0.001 0.000 0.214 21 G HA3 0.033 3.994 3.960 0.001 0.000 0.214 21 G C 1.439 176.257 174.900 -0.136 0.000 1.136 21 G CA 0.070 45.065 45.100 -0.174 0.000 0.789 21 G HN 0.517 nan 8.290 nan 0.000 0.536 22 K N -0.157 120.175 120.400 -0.114 0.000 2.057 22 K HA 0.058 4.379 4.320 0.001 0.000 0.206 22 K C 0.466 177.029 176.600 -0.062 0.000 1.050 22 K CA 0.805 57.046 56.287 -0.077 0.000 0.935 22 K CB 0.124 32.596 32.500 -0.046 0.000 0.715 22 K HN 0.334 nan 8.250 nan 0.000 0.439 23 E N -1.699 118.464 120.200 -0.062 0.000 2.383 23 E HA 0.323 4.673 4.350 0.001 0.000 0.275 23 E C -0.145 176.425 176.600 -0.049 0.000 0.918 23 E CA -0.372 56.001 56.400 -0.045 0.000 0.764 23 E CB 2.140 31.824 29.700 -0.026 0.000 1.252 23 E HN 0.186 nan 8.360 nan 0.000 0.449 24 G N 2.461 111.240 108.800 -0.035 0.000 2.652 24 G HA2 -0.338 3.623 3.960 0.001 0.000 0.318 24 G HA3 -0.338 3.623 3.960 0.001 0.000 0.318 24 G C -0.005 174.870 174.900 -0.041 0.000 1.295 24 G CA 0.509 45.593 45.100 -0.026 0.000 0.999 24 G HN 0.670 nan 8.290 nan 0.000 0.548 25 D N 2.045 122.432 120.400 -0.022 0.000 2.434 25 D HA 0.440 5.081 4.640 0.001 0.000 0.252 25 D C 1.743 177.986 176.300 -0.096 0.000 1.185 25 D CA 1.175 55.166 54.000 -0.016 0.000 0.886 25 D CB 0.951 41.781 40.800 0.051 0.000 1.148 25 D HN 0.813 nan 8.370 nan 0.000 0.483 26 K N 3.599 123.849 120.400 -0.251 0.000 2.209 26 K HA -0.136 4.185 4.320 0.001 0.000 0.204 26 K C 1.427 177.712 176.600 -0.526 0.000 1.048 26 K CA 1.198 57.184 56.287 -0.501 0.000 0.940 26 K CB -0.599 31.417 32.500 -0.807 0.000 0.729 26 K HN 0.558 nan 8.250 nan 0.000 0.451 27 F N 0.379 120.406 119.950 0.128 0.000 2.647 27 F HA 0.375 4.902 4.527 -0.000 0.000 0.300 27 F C 0.261 176.220 175.800 0.265 0.000 1.106 27 F CA -0.395 57.745 58.000 0.233 0.000 1.313 27 F CB 0.546 39.688 39.000 0.237 0.000 1.007 27 F HN -0.043 nan 8.300 nan 0.000 0.536 28 K N 0.698 121.225 120.400 0.211 0.000 2.426 28 K HA 0.603 4.924 4.320 0.001 0.000 0.251 28 K C -1.033 175.550 176.600 -0.028 0.000 0.941 28 K CA -0.831 55.568 56.287 0.187 0.000 0.808 28 K CB 2.740 35.341 32.500 0.168 0.000 1.265 28 K HN -0.060 nan 8.250 nan 0.000 0.432 29 L N 3.542 124.733 121.223 -0.053 0.000 2.281 29 L HA 0.192 4.533 4.340 0.001 0.000 0.285 29 L C 0.540 177.396 176.870 -0.023 0.000 1.074 29 L CA -0.696 54.080 54.840 -0.107 0.000 0.817 29 L CB 0.027 42.002 42.059 -0.140 0.000 1.168 29 L HN 0.688 nan 8.230 nan 0.000 0.434 30 N N 2.701 121.388 118.700 -0.021 0.000 2.328 30 N HA 0.205 4.946 4.740 0.001 0.000 0.277 30 N C 1.052 176.578 175.510 0.027 0.000 1.286 30 N CA 0.227 53.279 53.050 0.003 0.000 0.949 30 N CB 0.358 38.849 38.487 0.007 0.000 1.136 30 N HN 0.375 nan 8.380 nan 0.000 0.550 31 K N -0.411 120.026 120.400 0.062 0.000 2.002 31 K HA -0.114 4.207 4.320 0.001 0.000 0.209 31 K C 2.250 178.998 176.600 0.246 0.000 1.048 31 K CA 2.283 58.675 56.287 0.176 0.000 0.930 31 K CB -1.855 30.767 32.500 0.204 0.000 0.714 31 K HN 0.768 nan 8.250 nan 0.000 0.438 32 S N 1.034 116.806 115.700 0.119 0.000 2.383 32 S HA -0.150 4.321 4.470 0.001 0.000 0.227 32 S C 2.037 176.650 174.600 0.020 0.000 1.026 32 S CA 1.326 59.555 58.200 0.049 0.000 0.981 32 S CB -0.124 63.089 63.200 0.021 0.000 0.818 32 S HN 0.723 nan 8.310 nan 0.000 0.472 33 E N 1.061 121.274 120.200 0.021 0.000 2.047 33 E HA -0.076 4.275 4.350 0.001 0.000 0.191 33 E C 2.061 178.630 176.600 -0.052 0.000 0.987 33 E CA 1.097 57.497 56.400 -0.001 0.000 0.799 33 E CB -0.332 29.353 29.700 -0.026 0.000 0.752 33 E HN 0.363 nan 8.360 nan 0.000 0.449 34 L N 1.752 122.969 121.223 -0.010 0.000 2.017 34 L HA -0.218 4.123 4.340 0.001 0.000 0.208 34 L C 2.449 179.340 176.870 0.034 0.000 1.073 34 L CA 2.771 57.614 54.840 0.006 0.000 0.745 34 L CB -0.837 41.249 42.059 0.045 0.000 0.894 34 L HN 0.003 nan 8.230 nan 0.000 0.432 35 K N -0.416 120.045 120.400 0.102 0.000 2.044 35 K HA -0.256 4.065 4.320 0.001 0.000 0.210 35 K C 2.122 178.644 176.600 -0.129 0.000 1.049 35 K CA 2.054 58.306 56.287 -0.057 0.000 0.927 35 K CB -1.232 31.100 32.500 -0.281 0.000 0.713 35 K HN 0.659 nan 8.250 nan 0.000 0.443 36 E N -0.305 119.801 120.200 -0.157 0.000 2.058 36 E HA -0.130 4.220 4.350 0.001 0.000 0.194 36 E C 2.151 178.449 176.600 -0.503 0.000 0.997 36 E CA 1.221 57.478 56.400 -0.238 0.000 0.801 36 E CB -0.142 29.471 29.700 -0.144 0.000 0.746 36 E HN 0.501 nan 8.360 nan 0.000 0.450 37 L N 0.679 121.492 121.223 -0.682 0.000 1.994 37 L HA -0.227 4.114 4.340 0.001 0.000 0.208 37 L C 2.290 178.987 176.870 -0.288 0.000 1.071 37 L CA 1.223 55.584 54.840 -0.798 0.000 0.745 37 L CB -0.171 41.629 42.059 -0.432 0.000 0.892 37 L HN 0.176 nan 8.230 nan 0.000 0.431 38 L N -0.542 120.612 121.223 -0.115 0.000 1.989 38 L HA -0.245 4.096 4.340 0.001 0.000 0.211 38 L C 2.729 179.613 176.870 0.023 0.000 1.071 38 L CA 2.112 56.970 54.840 0.029 0.000 0.749 38 L CB -1.252 40.873 42.059 0.109 0.000 0.890 38 L HN 0.492 nan 8.230 nan 0.000 0.431 39 T N -2.315 112.218 114.554 -0.034 0.000 2.788 39 T HA -0.188 4.163 4.350 0.001 0.000 0.268 39 T C 1.948 176.637 174.700 -0.018 0.000 1.044 39 T CA 1.046 63.132 62.100 -0.024 0.000 1.139 39 T CB -0.302 68.533 68.868 -0.056 0.000 0.867 39 T HN 0.316 nan 8.240 nan 0.000 0.454 40 R N 0.705 121.171 120.500 -0.058 0.000 2.140 40 R HA 0.156 4.496 4.340 0.001 0.000 0.213 40 R C 2.357 178.677 176.300 0.033 0.000 1.059 40 R CA 0.947 57.044 56.100 -0.005 0.000 1.000 40 R CB 0.100 30.414 30.300 0.023 0.000 0.910 40 R HN 0.479 nan 8.270 nan 0.000 0.455 41 E N 0.057 120.266 120.200 0.016 0.000 2.399 41 E HA 0.113 4.463 4.350 0.001 0.000 0.205 41 E C 0.620 177.267 176.600 0.078 0.000 0.906 41 E CA 0.345 56.789 56.400 0.073 0.000 0.998 41 E CB 0.725 30.494 29.700 0.115 0.000 1.002 41 E HN 0.194 nan 8.360 nan 0.000 0.501 42 L N 2.940 124.212 121.223 0.082 0.000 3.030 42 L HA 0.210 4.551 4.340 0.001 0.000 0.252 42 L C -1.671 175.294 176.870 0.157 0.000 1.316 42 L CA -1.063 53.847 54.840 0.117 0.000 0.975 42 L CB 0.775 42.905 42.059 0.117 0.000 1.357 42 L HN -0.115 nan 8.230 nan 0.000 0.534 43 P HA -0.123 nan 4.420 nan 0.000 0.218 43 P C 1.452 178.811 177.300 0.097 0.000 1.148 43 P CA 1.112 64.265 63.100 0.090 0.000 0.822 43 P CB 0.410 32.143 31.700 0.054 0.000 0.784 44 S N -1.107 114.654 115.700 0.101 0.000 2.419 44 S HA -0.112 4.358 4.470 0.001 0.000 0.233 44 S C 1.553 176.227 174.600 0.124 0.000 1.016 44 S CA 0.777 59.029 58.200 0.086 0.000 0.974 44 S CB -0.976 62.266 63.200 0.070 0.000 0.786 44 S HN 0.153 nan 8.310 nan 0.000 0.492 45 F N 1.578 121.551 119.950 0.038 0.000 2.149 45 F HA 0.120 4.648 4.527 0.002 0.000 0.294 45 F C 1.809 177.650 175.800 0.069 0.000 1.095 45 F CA 1.066 59.104 58.000 0.062 0.000 1.276 45 F CB -0.151 38.910 39.000 0.101 0.000 1.023 45 F HN 0.070 nan 8.300 nan 0.000 0.480 46 L N 0.129 121.501 121.223 0.248 0.000 2.023 46 L HA 0.088 4.429 4.340 0.001 0.000 0.205 46 L C 1.646 178.526 176.870 0.016 0.000 1.073 46 L CA 0.821 55.731 54.840 0.117 0.000 0.745 46 L CB -1.565 40.588 42.059 0.156 0.000 0.900 46 L HN 0.395 nan 8.230 nan 0.000 0.435 52 E N 0.498 120.746 120.200 0.080 0.000 2.285 52 E HA 0.034 4.385 4.350 0.001 0.000 0.194 52 E C 1.900 178.634 176.600 0.223 0.000 0.997 52 E CA 0.946 57.460 56.400 0.190 0.000 0.845 52 E CB 0.264 30.052 29.700 0.146 0.000 0.782 52 E HN 0.586 nan 8.360 nan 0.000 0.491 53 A N 1.862 124.753 122.820 0.118 0.000 1.845 53 A HA -0.082 4.238 4.320 0.001 0.000 0.215 53 A C 2.446 180.076 177.584 0.076 0.000 1.195 53 A CA 1.987 54.069 52.037 0.076 0.000 0.616 53 A CB -0.692 18.335 19.000 0.044 0.000 0.832 53 A HN 0.262 nan 8.150 nan 0.000 0.443 54 A N -1.509 121.366 122.820 0.092 0.000 2.070 54 A HA -0.008 4.313 4.320 0.001 0.000 0.220 54 A C 1.965 179.627 177.584 0.131 0.000 1.159 54 A CA 1.632 53.720 52.037 0.085 0.000 0.656 54 A CB -0.647 18.395 19.000 0.070 0.000 0.800 54 A HN 0.886 nan 8.150 nan 0.000 0.453 55 F N 0.073 120.025 119.950 0.003 0.000 2.317 55 F HA 0.040 4.567 4.527 0.001 0.000 0.293 55 F C 2.119 177.913 175.800 -0.010 0.000 1.085 55 F CA 1.582 59.583 58.000 0.002 0.000 1.390 55 F CB -0.243 38.757 39.000 -0.000 0.000 1.077 55 F HN 0.259 nan 8.300 nan 0.000 0.517 56 Q N 1.693 121.299 119.800 -0.322 0.000 2.124 56 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 56 Q C 2.234 178.109 176.000 -0.209 0.000 0.977 56 Q CA 1.870 57.463 55.803 -0.349 0.000 0.850 56 Q CB -0.632 28.012 28.738 -0.157 0.000 0.901 56 Q HN 0.432 nan 8.270 nan 0.000 0.429 57 K N -0.236 120.102 120.400 -0.104 0.000 2.063 57 K HA -0.172 4.149 4.320 0.001 0.000 0.208 57 K C 1.969 178.524 176.600 -0.074 0.000 1.048 57 K CA 1.451 57.702 56.287 -0.059 0.000 0.928 57 K CB -0.360 32.133 32.500 -0.011 0.000 0.713 57 K HN 0.359 nan 8.250 nan 0.000 0.442 58 L N 1.249 122.420 121.223 -0.087 0.000 2.005 58 L HA -0.161 4.180 4.340 0.001 0.000 0.207 58 L C 2.592 179.341 176.870 -0.202 0.000 1.072 58 L CA 1.884 56.668 54.840 -0.093 0.000 0.744 58 L CB -0.677 41.370 42.059 -0.019 0.000 0.895 58 L HN 0.230 nan 8.230 nan 0.000 0.433 59 M N -0.883 118.517 119.600 -0.332 0.000 2.082 59 M HA -0.247 4.234 4.480 0.001 0.000 0.258 59 M C 2.508 178.691 176.300 -0.195 0.000 1.069 59 M CA 2.326 57.433 55.300 -0.323 0.000 1.102 59 M CB -0.727 31.590 32.600 -0.472 0.000 1.336 59 M HN 0.454 nan 8.290 nan 0.000 0.404 60 S N 0.105 115.706 115.700 -0.165 0.000 2.356 60 S HA -0.182 4.289 4.470 0.001 0.000 0.223 60 S C 1.907 176.466 174.600 -0.068 0.000 1.032 60 S CA 1.837 59.978 58.200 -0.098 0.000 1.005 60 S CB -0.610 62.543 63.200 -0.079 0.000 0.867 60 S HN 0.704 nan 8.310 nan 0.000 0.449 61 N N 1.287 119.949 118.700 -0.063 0.000 2.205 61 N HA -0.022 4.719 4.740 0.001 0.000 0.186 61 N C 1.741 177.230 175.510 -0.036 0.000 1.015 61 N CA 1.339 54.370 53.050 -0.030 0.000 0.862 61 N CB -0.439 38.047 38.487 -0.002 0.000 0.986 61 N HN 0.480 nan 8.380 nan 0.000 0.429 62 L N 0.031 121.204 121.223 -0.083 0.000 2.127 62 L HA -0.007 4.334 4.340 0.001 0.000 0.203 62 L C 0.586 177.433 176.870 -0.039 0.000 1.080 62 L CA 0.327 55.120 54.840 -0.078 0.000 0.768 62 L CB -0.443 41.511 42.059 -0.174 0.000 0.924 62 L HN -0.053 nan 8.230 nan 0.000 0.444 63 D N 0.222 120.592 120.400 -0.049 0.000 2.482 63 D HA -0.048 4.592 4.640 0.001 0.000 0.244 63 D C 1.168 177.461 176.300 -0.012 0.000 1.242 63 D CA 0.280 54.265 54.000 -0.025 0.000 1.097 63 D CB 0.739 41.516 40.800 -0.039 0.000 1.109 63 D HN -0.090 nan 8.370 nan 0.000 0.510 64 S N 2.504 118.204 115.700 -0.000 0.000 2.414 64 S HA -0.135 4.336 4.470 0.001 0.000 0.227 64 S C 1.497 176.101 174.600 0.006 0.000 1.022 64 S CA 0.623 58.825 58.200 0.003 0.000 0.958 64 S CB -0.091 63.114 63.200 0.008 0.000 0.797 64 S HN 0.695 nan 8.310 nan 0.000 0.493 65 N N 1.082 119.789 118.700 0.011 0.000 2.314 65 N HA -0.011 4.730 4.740 0.001 0.000 0.200 65 N C -0.472 175.044 175.510 0.010 0.000 1.135 65 N CA 0.039 53.096 53.050 0.013 0.000 0.835 65 N CB -0.352 38.148 38.487 0.020 0.000 0.989 65 N HN 0.073 nan 8.380 nan 0.000 0.478 66 R N 0.490 120.992 120.500 0.003 0.000 3.422 66 R HA -0.153 4.188 4.340 0.001 0.000 0.267 66 R C -0.791 175.511 176.300 0.003 0.000 1.074 66 R CA 1.133 57.232 56.100 -0.001 0.000 0.718 66 R CB -2.968 27.331 30.300 -0.002 0.000 1.157 66 R HN 0.635 nan 8.270 nan 0.000 0.440 67 D N -0.979 119.425 120.400 0.008 0.000 2.424 67 D HA 0.076 4.717 4.640 0.001 0.000 0.220 67 D C 0.585 176.890 176.300 0.008 0.000 1.150 67 D CA -0.300 53.708 54.000 0.013 0.000 0.831 67 D CB -0.184 40.631 40.800 0.025 0.000 0.981 67 D HN 0.462 nan 8.370 nan 0.000 0.500 68 N N -0.151 118.546 118.700 -0.005 0.000 2.732 68 N HA -0.205 4.536 4.740 0.001 0.000 0.250 68 N C -1.021 174.483 175.510 -0.011 0.000 1.097 68 N CA 0.823 53.863 53.050 -0.017 0.000 0.812 68 N CB -0.216 38.262 38.487 -0.014 0.000 1.148 68 N HN 0.470 nan 8.380 nan 0.000 0.572 69 E N -0.115 120.089 120.200 0.008 0.000 2.317 69 E HA 0.369 4.720 4.350 0.001 0.000 0.270 69 E C -0.837 175.791 176.600 0.046 0.000 0.885 69 E CA -0.775 55.640 56.400 0.025 0.000 0.760 69 E CB 2.599 32.326 29.700 0.044 0.000 1.227 69 E HN -0.079 nan 8.360 nan 0.000 0.434 70 V N 3.627 123.579 119.914 0.063 0.000 2.368 70 V HA 0.069 4.190 4.120 0.001 0.000 0.266 70 V C -0.050 176.199 176.094 0.257 0.000 1.045 70 V CA -0.322 62.049 62.300 0.119 0.000 0.899 70 V CB 0.541 32.422 31.823 0.097 0.000 1.006 70 V HN 0.651 nan 8.190 nan 0.000 0.470 71 D N 3.223 123.755 120.400 0.220 0.000 2.478 71 D HA 0.139 4.780 4.640 0.001 0.000 0.263 71 D C 1.001 177.332 176.300 0.052 0.000 1.153 71 D CA -0.802 53.362 54.000 0.274 0.000 1.038 71 D CB 0.629 41.543 40.800 0.191 0.000 1.120 71 D HN 0.225 nan 8.370 nan 0.000 0.564 72 F N -0.375 119.363 119.950 -0.352 0.000 2.126 72 F HA -0.178 4.350 4.527 0.002 0.000 0.299 72 F C 2.385 178.050 175.800 -0.226 0.000 1.096 72 F CA 1.985 59.536 58.000 -0.748 0.000 1.255 72 F CB -0.086 38.526 39.000 -0.647 0.000 0.997 72 F HN 0.472 nan 8.300 nan 0.000 0.479 73 Q N -0.017 119.743 119.800 -0.066 0.000 2.167 73 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 73 Q C 1.924 177.870 176.000 -0.089 0.000 0.970 73 Q CA 1.840 57.603 55.803 -0.068 0.000 0.855 73 Q CB -0.114 28.641 28.738 0.029 0.000 0.911 73 Q HN 0.571 nan 8.270 nan 0.000 0.438 74 E N -0.830 119.349 120.200 -0.035 0.000 2.158 74 E HA -0.170 4.181 4.350 0.001 0.000 0.191 74 E C 1.509 178.134 176.600 0.041 0.000 0.982 74 E CA 0.767 57.174 56.400 0.011 0.000 0.823 74 E CB -0.086 29.640 29.700 0.044 0.000 0.766 74 E HN 0.417 nan 8.360 nan 0.000 0.468 75 Y N 0.524 120.733 120.300 -0.152 0.000 2.200 75 Y HA -0.245 4.306 4.550 0.002 0.000 0.290 75 Y C 2.034 177.833 175.900 -0.169 0.000 1.137 75 Y CA 1.171 59.212 58.100 -0.100 0.000 1.163 75 Y CB -0.377 37.966 38.460 -0.195 0.000 0.988 75 Y HN 0.028 nan 8.280 nan 0.000 0.518 76 C N -0.814 118.246 119.300 -0.401 0.000 2.440 76 C HA -0.115 4.346 4.460 0.001 0.000 0.278 76 C C 2.794 177.631 174.990 -0.256 0.000 1.295 76 C CA 0.956 59.712 59.018 -0.436 0.000 1.738 76 C CB -1.194 26.325 27.740 -0.369 0.000 1.987 76 C HN 0.505 nan 8.230 nan 0.000 0.492 77 V N 0.786 120.617 119.914 -0.139 0.000 2.287 77 V HA -0.250 3.870 4.120 0.001 0.000 0.248 77 V C 2.146 178.222 176.094 -0.030 0.000 1.053 77 V CA 2.440 64.703 62.300 -0.062 0.000 1.027 77 V CB -0.876 30.939 31.823 -0.014 0.000 0.646 77 V HN 0.514 nan 8.190 nan 0.000 0.447 78 F N 0.635 120.476 119.950 -0.181 0.000 2.065 78 F HA -0.213 4.315 4.527 0.001 0.000 0.298 78 F C 2.104 177.753 175.800 -0.251 0.000 1.112 78 F CA 1.726 59.609 58.000 -0.194 0.000 1.212 78 F CB -0.590 38.297 39.000 -0.189 0.000 0.975 78 F HN 0.026 nan 8.300 nan 0.000 0.476 79 L N -0.632 120.247 121.223 -0.573 0.000 2.042 79 L HA -0.245 4.096 4.340 0.001 0.000 0.210 79 L C 2.512 179.155 176.870 -0.379 0.000 1.076 79 L CA 1.533 56.004 54.840 -0.615 0.000 0.749 79 L CB -1.163 40.548 42.059 -0.579 0.000 0.893 79 L HN 0.120 nan 8.230 nan 0.000 0.432 80 S N -0.835 114.707 115.700 -0.262 0.000 2.383 80 S HA -0.239 4.232 4.470 0.001 0.000 0.229 80 S C 2.148 176.668 174.600 -0.133 0.000 1.030 80 S CA 1.467 59.571 58.200 -0.160 0.000 1.002 80 S CB -0.542 62.592 63.200 -0.111 0.000 0.829 80 S HN 0.543 nan 8.310 nan 0.000 0.467 81 C N 1.722 120.935 119.300 -0.145 0.000 2.436 81 C HA -0.028 4.433 4.460 0.001 0.000 0.277 81 C C 2.410 177.339 174.990 -0.102 0.000 1.241 81 C CA 0.533 59.501 59.018 -0.085 0.000 1.721 81 C CB -1.454 26.276 27.740 -0.017 0.000 2.043 81 C HN 0.600 nan 8.230 nan 0.000 0.472 82 I N 1.648 122.067 120.570 -0.251 0.000 2.145 82 I HA -0.265 3.906 4.170 0.001 0.000 0.244 82 I C 2.849 178.912 176.117 -0.089 0.000 1.075 82 I CA 1.903 63.089 61.300 -0.190 0.000 1.332 82 I CB -0.674 37.096 38.000 -0.382 0.000 1.033 82 I HN 0.456 nan 8.210 nan 0.000 0.410 83 A N 0.231 122.979 122.820 -0.119 0.000 1.883 83 A HA -0.276 4.045 4.320 0.001 0.000 0.217 83 A C 2.285 179.870 177.584 0.002 0.000 1.186 83 A CA 2.067 54.071 52.037 -0.055 0.000 0.624 83 A CB -0.636 18.317 19.000 -0.079 0.000 0.822 83 A HN 0.348 nan 8.150 nan 0.000 0.444 84 M N -1.242 118.355 119.600 -0.004 0.000 2.159 84 M HA -0.124 4.356 4.480 0.001 0.000 0.263 84 M C 2.106 178.451 176.300 0.076 0.000 1.063 84 M CA 1.317 56.636 55.300 0.031 0.000 1.110 84 M CB -0.266 32.347 32.600 0.021 0.000 1.374 84 M HN 0.319 nan 8.290 nan 0.000 0.411 85 M N -1.241 118.411 119.600 0.085 0.000 2.132 85 M HA -0.165 4.316 4.480 0.001 0.000 0.263 85 M C 2.352 178.758 176.300 0.176 0.000 1.065 85 M CA 1.303 56.689 55.300 0.143 0.000 1.122 85 M CB -1.626 31.061 32.600 0.143 0.000 1.365 85 M HN 0.347 nan 8.290 nan 0.000 0.411 86 C N 0.713 120.099 119.300 0.143 0.000 2.413 86 C HA -0.176 4.284 4.460 0.001 0.000 0.276 86 C C 2.576 177.738 174.990 0.287 0.000 1.248 86 C CA 1.409 60.538 59.018 0.184 0.000 1.742 86 C CB -1.661 26.178 27.740 0.166 0.000 2.017 86 C HN 0.653 nan 8.230 nan 0.000 0.481 87 N N 1.039 119.875 118.700 0.227 0.000 2.104 87 N HA -0.160 4.581 4.740 0.001 0.000 0.190 87 N C 1.669 177.281 175.510 0.170 0.000 1.024 87 N CA 1.496 54.689 53.050 0.238 0.000 0.853 87 N CB -0.257 38.288 38.487 0.097 0.000 1.008 87 N HN 0.426 nan 8.380 nan 0.000 0.424 88 E N -0.120 120.133 120.200 0.089 0.000 2.130 88 E HA -0.229 4.121 4.350 0.001 0.000 0.196 88 E C 1.699 178.011 176.600 -0.480 0.000 0.998 88 E CA 0.817 57.196 56.400 -0.035 0.000 0.806 88 E CB -0.610 29.194 29.700 0.172 0.000 0.738 88 E HN 0.563 nan 8.360 nan 0.000 0.459 89 F N 0.622 120.142 119.950 -0.717 0.000 2.120 89 F HA -0.234 4.294 4.527 0.001 0.000 0.300 89 F C 1.980 177.335 175.800 -0.741 0.000 1.095 89 F CA 1.390 58.715 58.000 -1.126 0.000 1.249 89 F CB -0.390 38.206 39.000 -0.674 0.000 0.995 89 F HN -0.090 nan 8.300 nan 0.000 0.480 90 F N 0.669 120.395 119.950 -0.374 0.000 2.407 90 F HA -0.032 4.496 4.527 0.001 0.000 0.299 90 F C 2.172 177.778 175.800 -0.324 0.000 1.097 90 F CA 1.065 58.864 58.000 -0.335 0.000 1.422 90 F CB -0.508 38.437 39.000 -0.091 0.000 1.067 90 F HN 0.039 nan 8.300 nan 0.000 0.539 91 E N -0.383 119.733 120.200 -0.140 0.000 2.481 91 E HA 0.107 4.458 4.350 0.001 0.000 0.195 91 E C 1.738 178.223 176.600 -0.193 0.000 1.047 91 E CA 0.557 56.884 56.400 -0.121 0.000 0.867 91 E CB -0.048 29.614 29.700 -0.063 0.000 0.858 91 E HN 0.444 nan 8.360 nan 0.000 0.513 92 G N 1.085 109.655 108.800 -0.383 0.000 2.157 92 G HA2 -0.303 3.658 3.960 0.001 0.000 0.239 92 G HA3 -0.303 3.658 3.960 0.001 0.000 0.239 92 G C 0.285 175.107 174.900 -0.129 0.000 0.982 92 G CA -0.244 44.664 45.100 -0.319 0.000 0.650 92 G HN 0.336 nan 8.290 nan 0.000 0.527 93 F N -0.613 119.288 119.950 -0.081 0.000 2.423 93 F HA -0.141 4.387 4.527 0.001 0.000 0.403 93 F C -0.600 175.188 175.800 -0.020 0.000 1.142 93 F CA 0.055 58.037 58.000 -0.030 0.000 1.321 93 F CB -1.370 37.619 39.000 -0.019 0.000 1.934 93 F HN 0.406 nan 8.300 nan 0.000 0.782 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.154 63.100 0.090 0.000 0.800 94 P CB 0.000 31.728 31.700 0.047 0.000 0.726