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 1xbw_1_D DATA FIRST_RESID 0 DATA SEQUENCE TMKFMAENRL TLTKGTAKDI IERFYTRHGI ETLEGFDGMF VTQTLEQEDF DATA SEQUENCE DEVKILTVWK SKQAFTDWLK SDVFKAAHKX XXXXXXXXXS PIINNKVITY DATA SEQUENCE DIGYSYMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.700 174.700 0.001 0.000 1.109 0 T CA 0.000 62.104 62.100 0.007 0.000 1.349 0 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 1 M N 0.695 120.296 119.600 0.002 0.000 2.516 1 M HA -0.155 4.327 4.480 0.002 0.000 0.183 1 M C -0.050 176.276 176.300 0.044 0.000 0.928 1 M CA 0.541 55.839 55.300 -0.003 0.000 0.573 1 M CB -1.042 31.518 32.600 -0.066 0.000 1.126 1 M HN 0.692 nan 8.290 nan 0.000 0.859 2 K N -0.403 120.073 120.400 0.125 0.000 2.440 2 K HA 0.386 4.707 4.320 0.002 0.000 0.207 2 K C -0.429 176.332 176.600 0.267 0.000 1.112 2 K CA 0.398 56.777 56.287 0.155 0.000 1.036 2 K CB 0.919 33.505 32.500 0.144 0.000 0.935 2 K HN 0.400 nan 8.250 nan 0.000 0.564 3 F N 1.134 121.157 119.950 0.122 0.000 2.574 3 F HA 0.501 5.028 4.527 0.001 0.000 0.313 3 F C -1.259 174.668 175.800 0.210 0.000 1.130 3 F CA -0.935 57.158 58.000 0.155 0.000 0.936 3 F CB 1.663 40.763 39.000 0.166 0.000 1.219 3 F HN -0.236 nan 8.300 nan 0.000 0.445 4 M N 5.427 124.789 119.600 -0.396 0.000 2.465 4 M HA 0.837 5.318 4.480 0.002 0.000 0.316 4 M C -1.726 174.381 176.300 -0.321 0.000 1.121 4 M CA -0.526 54.685 55.300 -0.148 0.000 0.934 4 M CB 1.811 34.361 32.600 -0.084 0.000 1.692 4 M HN 0.765 nan 8.290 nan 0.000 0.444 5 A N 3.475 126.279 122.820 -0.027 0.000 2.365 5 A HA 0.694 5.016 4.320 0.002 0.000 0.318 5 A C -1.355 176.333 177.584 0.172 0.000 1.091 5 A CA -0.553 51.425 52.037 -0.099 0.000 0.763 5 A CB 1.392 20.214 19.000 -0.295 0.000 1.248 5 A HN 0.857 nan 8.150 nan 0.000 0.442 6 E N 1.795 122.119 120.200 0.206 0.000 2.246 6 E HA 0.326 4.678 4.350 0.002 0.000 0.266 6 E C -1.574 175.173 176.600 0.245 0.000 0.880 6 E CA -0.628 55.914 56.400 0.237 0.000 0.762 6 E CB 1.212 31.078 29.700 0.276 0.000 1.180 6 E HN 0.551 nan 8.360 nan 0.000 0.416 7 N N 3.931 122.784 118.700 0.254 0.000 2.546 7 N HA 0.170 4.911 4.740 0.002 0.000 0.238 7 N C -1.268 174.338 175.510 0.160 0.000 0.984 7 N CA -0.413 52.791 53.050 0.256 0.000 0.935 7 N CB 0.737 39.434 38.487 0.350 0.000 1.122 7 N HN 0.437 nan 8.380 nan 0.000 0.510 8 R N 4.555 125.134 120.500 0.133 0.000 2.220 8 R HA 0.285 4.627 4.340 0.002 0.000 0.340 8 R C -0.652 175.692 176.300 0.074 0.000 1.076 8 R CA -0.370 55.783 56.100 0.089 0.000 0.920 8 R CB 0.144 30.492 30.300 0.079 0.000 1.062 8 R HN 0.509 nan 8.270 nan 0.000 0.469 9 L N 3.938 125.200 121.223 0.065 0.000 2.275 9 L HA 0.333 4.675 4.340 0.002 0.000 0.288 9 L C 0.104 176.995 176.870 0.036 0.000 1.046 9 L CA -0.555 54.319 54.840 0.058 0.000 0.805 9 L CB 1.850 43.956 42.059 0.078 0.000 1.193 9 L HN 0.497 nan 8.230 nan 0.000 0.426 10 T N 5.049 119.605 114.554 0.002 0.000 2.744 10 T HA 0.619 4.971 4.350 0.002 0.000 0.291 10 T C -0.006 174.686 174.700 -0.013 0.000 0.957 10 T CA -0.295 61.782 62.100 -0.038 0.000 1.002 10 T CB 0.645 69.421 68.868 -0.154 0.000 0.919 10 T HN 0.283 nan 8.240 nan 0.000 0.468 11 L N 1.767 123.025 121.223 0.059 0.000 2.303 11 L HA 0.551 4.892 4.340 0.002 0.000 0.266 11 L C 0.700 177.695 176.870 0.209 0.000 1.011 11 L CA -1.262 53.641 54.840 0.104 0.000 0.818 11 L CB 1.353 43.474 42.059 0.104 0.000 1.326 11 L HN 0.414 nan 8.230 nan 0.000 0.435 12 T N 0.790 115.455 114.554 0.186 0.000 2.916 12 T HA 0.047 4.398 4.350 0.002 0.000 0.303 12 T C 0.131 174.927 174.700 0.161 0.000 1.025 12 T CA -0.111 62.118 62.100 0.217 0.000 1.142 12 T CB 0.485 69.431 68.868 0.131 0.000 0.947 12 T HN 0.313 nan 8.240 nan 0.000 0.544 13 K N 1.911 122.385 120.400 0.124 0.000 2.484 13 K HA 0.286 4.607 4.320 0.002 0.000 0.280 13 K C 1.287 177.915 176.600 0.046 0.000 1.013 13 K CA 1.150 57.473 56.287 0.061 0.000 1.029 13 K CB -0.456 32.030 32.500 -0.022 0.000 0.902 13 K HN 0.820 nan 8.250 nan 0.000 0.481 14 G N 2.303 111.132 108.800 0.048 0.000 2.175 14 G HA2 -0.287 3.675 3.960 0.002 0.000 0.244 14 G HA3 -0.287 3.675 3.960 0.002 0.000 0.244 14 G C 0.603 175.533 174.900 0.049 0.000 0.982 14 G CA 0.659 45.782 45.100 0.039 0.000 0.641 14 G HN 0.851 nan 8.290 nan 0.000 0.527 15 T N -2.388 112.204 114.554 0.064 0.000 3.069 15 T HA 0.638 4.989 4.350 0.002 0.000 0.252 15 T C 2.302 177.049 174.700 0.079 0.000 1.053 15 T CA 1.319 63.459 62.100 0.067 0.000 0.964 15 T CB 0.506 69.417 68.868 0.072 0.000 1.005 15 T HN 1.302 nan 8.240 nan 0.000 0.532 16 A N 2.742 125.610 122.820 0.080 0.000 1.883 16 A HA -0.116 4.205 4.320 0.002 0.000 0.217 16 A C 2.336 179.978 177.584 0.097 0.000 1.186 16 A CA 2.042 54.132 52.037 0.089 0.000 0.624 16 A CB -0.818 18.227 19.000 0.076 0.000 0.822 16 A HN 0.568 nan 8.150 nan 0.000 0.444 17 K N -0.522 119.925 120.400 0.078 0.000 2.034 17 K HA -0.265 4.057 4.320 0.002 0.000 0.214 17 K C 1.467 178.120 176.600 0.088 0.000 1.051 17 K CA 2.135 58.467 56.287 0.076 0.000 0.931 17 K CB -0.291 32.239 32.500 0.051 0.000 0.715 17 K HN 0.487 nan 8.250 nan 0.000 0.446 18 D N 0.186 120.633 120.400 0.078 0.000 2.144 18 D HA -0.119 4.523 4.640 0.002 0.000 0.200 18 D C 1.984 178.349 176.300 0.108 0.000 0.978 18 D CA 0.890 54.935 54.000 0.075 0.000 0.833 18 D CB -0.089 40.743 40.800 0.053 0.000 0.961 18 D HN 0.197 nan 8.370 nan 0.000 0.470 19 I N 1.268 121.921 120.570 0.138 0.000 2.252 19 I HA -0.180 3.991 4.170 0.002 0.000 0.245 19 I C 2.426 178.757 176.117 0.356 0.000 1.102 19 I CA 0.629 62.054 61.300 0.209 0.000 1.385 19 I CB -0.284 37.847 38.000 0.218 0.000 1.064 19 I HN -0.028 nan 8.210 nan 0.000 0.414 20 I N -0.144 120.608 120.570 0.304 0.000 2.226 20 I HA -0.254 3.917 4.170 0.002 0.000 0.245 20 I C 2.316 178.698 176.117 0.443 0.000 1.100 20 I CA 1.089 62.614 61.300 0.375 0.000 1.374 20 I CB -0.460 37.680 38.000 0.234 0.000 1.057 20 I HN 0.227 nan 8.210 nan 0.000 0.413 21 E N 0.982 121.353 120.200 0.285 0.000 2.204 21 E HA -0.185 4.166 4.350 0.002 0.000 0.195 21 E C 2.228 178.966 176.600 0.230 0.000 0.990 21 E CA 0.902 57.443 56.400 0.236 0.000 0.821 21 E CB -0.133 29.613 29.700 0.077 0.000 0.750 21 E HN 0.488 nan 8.360 nan 0.000 0.477 22 R N -0.464 120.116 120.500 0.133 0.000 2.120 22 R HA -0.105 4.237 4.340 0.002 0.000 0.234 22 R C 1.926 178.122 176.300 -0.174 0.000 1.123 22 R CA 0.958 57.013 56.100 -0.075 0.000 0.975 22 R CB -0.323 29.821 30.300 -0.261 0.000 0.866 22 R HN 0.150 nan 8.270 nan 0.000 0.446 23 F N -1.216 118.819 119.950 0.142 0.000 2.802 23 F HA -0.014 4.514 4.527 0.003 0.000 0.300 23 F C 1.076 176.878 175.800 0.003 0.000 1.168 23 F CA 0.423 58.469 58.000 0.076 0.000 1.433 23 F CB -0.099 38.916 39.000 0.026 0.000 1.115 23 F HN -0.010 nan 8.300 nan 0.000 0.582 24 Y N -0.653 119.710 120.300 0.106 0.000 2.490 24 Y HA 0.097 4.649 4.550 0.003 0.000 0.281 24 Y C 0.706 176.600 175.900 -0.010 0.000 1.174 24 Y CA 0.209 58.342 58.100 0.056 0.000 1.295 24 Y CB 0.056 38.542 38.460 0.044 0.000 1.062 24 Y HN -0.278 nan 8.280 nan 0.000 0.522 25 T N 2.997 117.585 114.554 0.057 0.000 2.821 25 T HA 0.283 4.635 4.350 0.002 0.000 0.307 25 T C -0.146 174.411 174.700 -0.237 0.000 1.034 25 T CA -0.888 61.154 62.100 -0.098 0.000 0.953 25 T CB 0.204 68.997 68.868 -0.125 0.000 0.968 25 T HN 0.231 nan 8.240 nan 0.000 0.462 26 R N 1.930 122.299 120.500 -0.218 0.000 2.531 26 R HA 0.484 4.825 4.340 0.002 0.000 0.273 26 R C -0.534 175.537 176.300 -0.382 0.000 1.070 26 R CA -0.490 55.502 56.100 -0.180 0.000 1.112 26 R CB 0.518 30.765 30.300 -0.089 0.000 1.049 26 R HN 0.579 nan 8.270 nan 0.000 0.508 27 H N -0.354 118.714 119.070 -0.003 0.000 2.916 27 H HA 0.283 4.841 4.556 0.002 0.000 0.262 27 H C 0.623 175.970 175.328 0.030 0.000 1.178 27 H CA 0.312 56.369 56.048 0.015 0.000 1.090 27 H CB 1.662 31.440 29.762 0.026 0.000 1.657 27 H HN 1.076 nan 8.280 nan 0.000 0.601 28 G N 0.511 109.356 108.800 0.075 0.000 2.192 28 G HA2 -0.260 3.702 3.960 0.002 0.000 0.193 28 G HA3 -0.260 3.702 3.960 0.002 0.000 0.193 28 G C 1.063 175.961 174.900 -0.003 0.000 0.999 28 G CA 0.237 45.366 45.100 0.048 0.000 0.659 28 G HN 0.422 nan 8.290 nan 0.000 0.503 29 I N 0.841 121.358 120.570 -0.088 0.000 2.286 29 I HA -0.091 4.080 4.170 0.002 0.000 0.248 29 I C 2.404 178.144 176.117 -0.629 0.000 1.115 29 I CA 2.304 63.372 61.300 -0.387 0.000 1.392 29 I CB 0.080 37.654 38.000 -0.710 0.000 1.065 29 I HN 0.269 nan 8.210 nan 0.000 0.418 30 E N 0.302 120.241 120.200 -0.435 0.000 2.219 30 E HA -0.242 4.109 4.350 0.002 0.000 0.198 30 E C 2.022 178.618 176.600 -0.007 0.000 0.998 30 E CA 1.824 58.127 56.400 -0.161 0.000 0.818 30 E CB -0.580 29.094 29.700 -0.043 0.000 0.741 30 E HN 0.650 nan 8.360 nan 0.000 0.477 31 T N -1.649 112.891 114.554 -0.023 0.000 3.023 31 T HA 0.010 4.361 4.350 0.002 0.000 0.266 31 T C 0.662 175.407 174.700 0.074 0.000 1.093 31 T CA -0.132 61.989 62.100 0.034 0.000 1.129 31 T CB -0.118 68.772 68.868 0.036 0.000 0.899 31 T HN -0.107 nan 8.240 nan 0.000 0.491 32 L N 2.521 123.798 121.223 0.090 0.000 2.455 32 L HA 0.229 4.570 4.340 0.002 0.000 0.272 32 L C 1.554 178.544 176.870 0.199 0.000 1.174 32 L CA 0.393 55.337 54.840 0.174 0.000 0.869 32 L CB 0.482 42.705 42.059 0.273 0.000 1.130 32 L HN 0.251 nan 8.230 nan 0.000 0.474 33 E N 2.620 122.921 120.200 0.168 0.000 2.051 33 E HA -0.167 4.184 4.350 0.002 0.000 0.192 33 E C 1.762 178.461 176.600 0.165 0.000 0.991 33 E CA 1.238 57.720 56.400 0.136 0.000 0.799 33 E CB -0.099 29.663 29.700 0.102 0.000 0.748 33 E HN 0.971 nan 8.360 nan 0.000 0.449 34 G N 0.998 109.946 108.800 0.247 0.000 2.598 34 G HA2 -0.159 3.803 3.960 0.002 0.000 0.215 34 G HA3 -0.159 3.803 3.960 0.002 0.000 0.215 34 G C 0.251 175.380 174.900 0.382 0.000 1.131 34 G CA -0.375 44.911 45.100 0.310 0.000 0.785 34 G HN 0.107 nan 8.290 nan 0.000 0.539 35 F N 1.495 121.504 119.950 0.098 0.000 2.467 35 F HA 0.329 4.858 4.527 0.003 0.000 0.362 35 F C 0.402 176.005 175.800 -0.328 0.000 1.090 35 F CA -1.115 56.644 58.000 -0.401 0.000 1.202 35 F CB 1.154 39.824 39.000 -0.550 0.000 1.113 35 F HN -0.072 nan 8.300 nan 0.000 0.541 36 D N 3.965 123.671 120.400 -1.155 0.000 2.398 36 D HA 0.298 4.939 4.640 0.002 0.000 0.210 36 D C 0.728 176.348 176.300 -1.134 0.000 1.094 36 D CA 0.820 54.295 54.000 -0.875 0.000 0.839 36 D CB 0.692 41.207 40.800 -0.475 0.000 0.963 36 D HN 0.781 nan 8.370 nan 0.000 0.506 37 G N 1.127 108.676 108.800 -2.085 0.000 2.351 37 G HA2 0.264 4.226 3.960 0.002 0.000 0.353 37 G HA3 0.264 4.226 3.960 0.002 0.000 0.353 37 G C -1.172 173.221 174.900 -0.845 0.000 1.358 37 G CA -0.441 43.919 45.100 -1.234 0.000 0.995 37 G HN 0.075 nan 8.290 nan 0.000 0.611 38 M N -1.593 117.698 119.600 -0.515 0.000 2.644 38 M HA 0.892 5.374 4.480 0.002 0.000 0.273 38 M C -1.949 174.007 176.300 -0.573 0.000 1.253 38 M CA -0.983 54.107 55.300 -0.349 0.000 0.852 38 M CB 2.317 34.905 32.600 -0.019 0.000 1.708 38 M HN 0.567 nan 8.290 nan 0.000 0.471 39 F N 0.236 120.131 119.950 -0.093 0.000 2.565 39 F HA 0.763 5.291 4.527 0.002 0.000 0.313 39 F C -0.800 174.924 175.800 -0.128 0.000 1.091 39 F CA -0.899 57.040 58.000 -0.101 0.000 0.915 39 F CB 2.551 41.494 39.000 -0.095 0.000 1.208 39 F HN 0.351 nan 8.300 nan 0.000 0.453 40 V N 1.899 121.834 119.914 0.036 0.000 2.407 40 V HA 0.596 4.717 4.120 0.002 0.000 0.291 40 V C -0.315 175.767 176.094 -0.019 0.000 1.018 40 V CA -0.615 61.619 62.300 -0.110 0.000 0.842 40 V CB 1.752 33.417 31.823 -0.263 0.000 0.996 40 V HN 0.884 nan 8.190 nan 0.000 0.426 41 T N 1.839 116.377 114.554 -0.026 0.000 2.942 41 T HA 0.707 5.058 4.350 0.002 0.000 0.289 41 T C -0.766 173.932 174.700 -0.003 0.000 1.044 41 T CA -0.754 61.342 62.100 -0.007 0.000 1.023 41 T CB 2.308 71.160 68.868 -0.027 0.000 1.123 41 T HN 0.601 nan 8.240 nan 0.000 0.512 42 Q N 1.064 120.870 119.800 0.011 0.000 2.310 42 Q HA 0.386 4.728 4.340 0.002 0.000 0.270 42 Q C -1.075 174.935 176.000 0.016 0.000 1.025 42 Q CA -0.593 55.224 55.803 0.023 0.000 0.772 42 Q CB 1.631 30.392 28.738 0.037 0.000 1.253 42 Q HN 0.823 nan 8.270 nan 0.000 0.450 43 T N 4.461 119.027 114.554 0.020 0.000 2.916 43 T HA 0.228 4.579 4.350 0.002 0.000 0.303 43 T C 0.298 175.009 174.700 0.020 0.000 1.025 43 T CA -0.012 62.097 62.100 0.015 0.000 1.142 43 T CB 0.148 69.029 68.868 0.023 0.000 0.947 43 T HN 0.451 nan 8.240 nan 0.000 0.544 44 L N 2.994 124.223 121.223 0.011 0.000 2.399 44 L HA 0.352 4.694 4.340 0.002 0.000 0.266 44 L C 0.931 177.809 176.870 0.013 0.000 1.114 44 L CA -0.583 54.264 54.840 0.012 0.000 0.804 44 L CB 0.304 42.365 42.059 0.005 0.000 1.146 44 L HN 0.799 nan 8.230 nan 0.000 0.451 45 E N 0.062 120.270 120.200 0.013 0.000 2.553 45 E HA -0.171 4.180 4.350 0.002 0.000 0.264 45 E C -0.791 175.819 176.600 0.016 0.000 1.068 45 E CA 0.103 56.510 56.400 0.011 0.000 0.774 45 E CB -0.910 28.795 29.700 0.007 0.000 1.349 45 E HN 0.470 nan 8.360 nan 0.000 0.404 46 Q N 0.157 119.971 119.800 0.023 0.000 2.271 46 Q HA 0.236 4.577 4.340 0.002 0.000 0.258 46 Q C 0.875 176.885 176.000 0.016 0.000 0.936 46 Q CA -0.128 55.695 55.803 0.033 0.000 0.909 46 Q CB 1.559 30.332 28.738 0.058 0.000 1.253 46 Q HN 0.145 nan 8.270 nan 0.000 0.440 47 E N 1.108 121.306 120.200 -0.004 0.000 2.228 47 E HA -0.010 4.341 4.350 0.002 0.000 0.197 47 E C 0.454 176.993 176.600 -0.102 0.000 0.909 47 E CA 0.490 56.867 56.400 -0.039 0.000 0.911 47 E CB 0.518 30.194 29.700 -0.040 0.000 0.887 47 E HN 0.524 nan 8.360 nan 0.000 0.481 48 D N -0.259 120.049 120.400 -0.154 0.000 2.234 48 D HA 0.023 4.665 4.640 0.002 0.000 0.205 48 D C 0.212 176.063 176.300 -0.748 0.000 0.962 48 D CA 0.879 54.624 54.000 -0.425 0.000 0.855 48 D CB 0.292 40.842 40.800 -0.417 0.000 0.951 48 D HN 0.023 nan 8.370 nan 0.000 0.500 49 F N -0.066 119.894 119.950 0.017 0.000 2.662 49 F HA 0.294 4.822 4.527 0.002 0.000 0.312 49 F C -0.083 175.730 175.800 0.022 0.000 1.113 49 F CA -1.166 56.846 58.000 0.021 0.000 0.951 49 F CB 1.523 40.537 39.000 0.022 0.000 1.344 49 F HN -0.421 nan 8.300 nan 0.000 0.462 50 D N 0.632 121.185 120.400 0.255 0.000 2.272 50 D HA 0.335 4.976 4.640 0.002 0.000 0.247 50 D C -1.214 175.164 176.300 0.130 0.000 0.990 50 D CA -0.228 53.860 54.000 0.147 0.000 0.931 50 D CB 2.028 42.895 40.800 0.112 0.000 1.195 50 D HN 0.601 nan 8.370 nan 0.000 0.477 51 E N 1.020 121.273 120.200 0.089 0.000 2.260 51 E HA 0.438 4.789 4.350 0.002 0.000 0.266 51 E C -1.773 174.856 176.600 0.049 0.000 0.887 51 E CA -0.648 55.791 56.400 0.065 0.000 0.777 51 E CB 1.508 31.242 29.700 0.058 0.000 1.205 51 E HN 0.039 nan 8.360 nan 0.000 0.414 52 V N 4.784 124.724 119.914 0.043 0.000 2.448 52 V HA 0.424 4.546 4.120 0.002 0.000 0.295 52 V C -0.508 175.587 176.094 0.001 0.000 1.025 52 V CA -0.748 61.564 62.300 0.020 0.000 0.859 52 V CB 1.813 33.655 31.823 0.032 0.000 0.988 52 V HN 0.605 nan 8.190 nan 0.000 0.431 53 K N 4.739 125.126 120.400 -0.023 0.000 2.292 53 K HA 0.658 4.980 4.320 0.002 0.000 0.257 53 K C -1.405 175.158 176.600 -0.061 0.000 0.940 53 K CA -0.731 55.549 56.287 -0.011 0.000 0.811 53 K CB 2.366 34.871 32.500 0.008 0.000 1.120 53 K HN 0.417 nan 8.250 nan 0.000 0.428 54 I N 4.262 124.811 120.570 -0.036 0.000 2.337 54 I HA 0.209 4.380 4.170 0.002 0.000 0.285 54 I C -0.620 175.554 176.117 0.095 0.000 1.041 54 I CA -0.166 61.096 61.300 -0.064 0.000 1.199 54 I CB 0.628 38.586 38.000 -0.071 0.000 1.370 54 I HN 0.316 nan 8.210 nan 0.000 0.470 55 L N 6.307 127.588 121.223 0.097 0.000 2.275 55 L HA 0.588 4.930 4.340 0.002 0.000 0.288 55 L C 0.146 177.100 176.870 0.139 0.000 1.046 55 L CA -0.542 54.383 54.840 0.142 0.000 0.805 55 L CB 1.228 43.370 42.059 0.138 0.000 1.193 55 L HN 0.561 nan 8.230 nan 0.000 0.426 56 T N 0.013 114.671 114.554 0.174 0.000 2.807 56 T HA 0.619 4.971 4.350 0.002 0.000 0.279 56 T C -0.362 174.291 174.700 -0.079 0.000 0.993 56 T CA -0.738 61.396 62.100 0.057 0.000 0.970 56 T CB 1.920 70.951 68.868 0.271 0.000 0.950 56 T HN 0.149 nan 8.240 nan 0.000 0.441 57 V N 3.611 123.266 119.914 -0.432 0.000 2.394 57 V HA 0.554 4.676 4.120 0.002 0.000 0.282 57 V C -0.873 174.877 176.094 -0.573 0.000 1.031 57 V CA -0.713 61.391 62.300 -0.327 0.000 0.881 57 V CB 0.447 32.093 31.823 -0.294 0.000 0.982 57 V HN 0.930 nan 8.190 nan 0.000 0.451 58 W N 2.713 124.058 121.300 0.075 0.000 2.882 58 W HA 0.529 5.190 4.660 0.002 0.000 0.345 58 W C 1.208 177.793 176.519 0.110 0.000 1.125 58 W CA -0.982 56.441 57.345 0.129 0.000 1.167 58 W CB 1.514 31.159 29.460 0.309 0.000 1.431 58 W HN 0.465 nan 8.180 nan 0.000 0.543 59 K N 0.722 121.322 120.400 0.333 0.000 2.147 59 K HA -0.061 4.261 4.320 0.002 0.000 0.205 59 K C 0.214 176.933 176.600 0.199 0.000 1.049 59 K CA 1.813 58.217 56.287 0.194 0.000 0.936 59 K CB 0.030 32.621 32.500 0.152 0.000 0.722 59 K HN 0.466 nan 8.250 nan 0.000 0.446 60 S N -1.869 113.966 115.700 0.225 0.000 2.595 60 S HA 0.130 4.601 4.470 0.002 0.000 0.270 60 S C 0.115 174.579 174.600 -0.226 0.000 1.145 60 S CA -0.981 57.264 58.200 0.076 0.000 0.825 60 S CB 1.295 64.508 63.200 0.022 0.000 1.107 60 S HN 0.164 nan 8.310 nan 0.000 0.461 61 K N 0.453 120.469 120.400 -0.641 0.000 2.103 61 K HA -0.206 4.115 4.320 0.002 0.000 0.207 61 K C 1.921 178.149 176.600 -0.620 0.000 1.048 61 K CA 1.927 57.384 56.287 -1.383 0.000 0.930 61 K CB -0.339 31.612 32.500 -0.915 0.000 0.716 61 K HN 0.692 nan 8.250 nan 0.000 0.444 62 Q N -0.099 119.509 119.800 -0.319 0.000 2.084 62 Q HA -0.151 4.191 4.340 0.002 0.000 0.202 62 Q C 1.961 177.856 176.000 -0.175 0.000 0.978 62 Q CA 1.503 57.189 55.803 -0.195 0.000 0.844 62 Q CB -0.192 28.480 28.738 -0.109 0.000 0.898 62 Q HN 0.467 nan 8.270 nan 0.000 0.426 63 A N 0.363 123.118 122.820 -0.109 0.000 1.917 63 A HA -0.233 4.088 4.320 0.002 0.000 0.219 63 A C 1.835 179.238 177.584 -0.302 0.000 1.182 63 A CA 1.602 53.638 52.037 -0.003 0.000 0.633 63 A CB -1.008 18.157 19.000 0.275 0.000 0.819 63 A HN 0.637 nan 8.150 nan 0.000 0.448 64 F N 1.768 121.236 119.950 -0.803 0.000 2.084 64 F HA -0.153 4.376 4.527 0.003 0.000 0.296 64 F C 2.751 178.258 175.800 -0.488 0.000 1.111 64 F CA 2.508 59.791 58.000 -1.196 0.000 1.224 64 F CB -0.893 37.527 39.000 -0.966 0.000 0.991 64 F HN 0.327 nan 8.300 nan 0.000 0.471 65 T N -2.075 112.172 114.554 -0.512 0.000 2.788 65 T HA -0.204 4.148 4.350 0.002 0.000 0.268 65 T C 1.721 176.159 174.700 -0.435 0.000 1.044 65 T CA 1.633 63.423 62.100 -0.517 0.000 1.139 65 T CB -0.780 67.924 68.868 -0.275 0.000 0.867 65 T HN 0.260 nan 8.240 nan 0.000 0.454 66 D N 0.307 120.535 120.400 -0.287 0.000 2.104 66 D HA -0.082 4.560 4.640 0.002 0.000 0.194 66 D C 1.479 177.687 176.300 -0.153 0.000 0.994 66 D CA 1.171 55.067 54.000 -0.172 0.000 0.830 66 D CB -0.622 40.138 40.800 -0.066 0.000 0.959 66 D HN 0.653 nan 8.370 nan 0.000 0.452 67 W N 1.412 122.494 121.300 -0.363 0.000 2.342 67 W HA -0.180 4.481 4.660 0.002 0.000 0.297 67 W C 1.762 178.052 176.519 -0.383 0.000 1.213 67 W CA 0.747 57.945 57.345 -0.246 0.000 1.251 67 W CB -0.542 28.792 29.460 -0.210 0.000 1.136 67 W HN -0.099 nan 8.180 nan 0.000 0.526 68 L N 1.591 122.263 121.223 -0.919 0.000 2.079 68 L HA -0.218 4.123 4.340 0.002 0.000 0.210 68 L C 2.468 178.696 176.870 -1.069 0.000 1.081 68 L CA 2.575 56.521 54.840 -1.490 0.000 0.752 68 L CB -1.296 40.042 42.059 -1.202 0.000 0.896 68 L HN 0.255 nan 8.230 nan 0.000 0.433 69 K N -1.252 118.798 120.400 -0.583 0.000 2.374 69 K HA 0.173 4.494 4.320 0.002 0.000 0.196 69 K C 0.770 177.242 176.600 -0.214 0.000 1.023 69 K CA 0.176 56.249 56.287 -0.358 0.000 1.103 69 K CB -0.018 32.328 32.500 -0.256 0.000 0.848 69 K HN 0.257 nan 8.250 nan 0.000 0.528 70 S N 0.528 116.115 115.700 -0.189 0.000 2.624 70 S HA 0.088 4.559 4.470 0.002 0.000 0.263 70 S C 0.379 174.986 174.600 0.011 0.000 1.287 70 S CA -0.517 57.662 58.200 -0.035 0.000 0.990 70 S CB 1.099 64.347 63.200 0.082 0.000 0.950 70 S HN 0.088 nan 8.310 nan 0.000 0.561 71 D N 0.575 121.002 120.400 0.045 0.000 2.183 71 D HA -0.077 4.565 4.640 0.002 0.000 0.203 71 D C 2.070 178.421 176.300 0.085 0.000 0.969 71 D CA 1.430 55.461 54.000 0.051 0.000 0.842 71 D CB -0.682 40.146 40.800 0.046 0.000 0.957 71 D HN 0.528 nan 8.370 nan 0.000 0.484 72 V N -0.825 119.175 119.914 0.143 0.000 2.626 72 V HA -0.147 3.975 4.120 0.002 0.000 0.252 72 V C 2.160 178.386 176.094 0.220 0.000 1.067 72 V CA 0.981 63.401 62.300 0.201 0.000 1.081 72 V CB -1.071 30.914 31.823 0.270 0.000 0.686 72 V HN -0.000 nan 8.190 nan 0.000 0.468 73 F N 1.803 121.737 119.950 -0.026 0.000 2.163 73 F HA 0.029 4.558 4.527 0.002 0.000 0.297 73 F C 2.343 178.035 175.800 -0.179 0.000 1.094 73 F CA 1.941 59.770 58.000 -0.285 0.000 1.290 73 F CB -0.161 38.309 39.000 -0.884 0.000 1.017 73 F HN 0.036 nan 8.300 nan 0.000 0.483 74 K N 0.435 120.832 120.400 -0.005 0.000 2.026 74 K HA -0.113 4.208 4.320 0.002 0.000 0.208 74 K C 2.348 178.878 176.600 -0.117 0.000 1.048 74 K CA 1.217 57.474 56.287 -0.050 0.000 0.929 74 K CB -0.665 31.843 32.500 0.014 0.000 0.713 74 K HN 0.330 nan 8.250 nan 0.000 0.439 75 A N 1.880 124.653 122.820 -0.078 0.000 1.883 75 A HA -0.198 4.123 4.320 0.002 0.000 0.217 75 A C 2.439 179.788 177.584 -0.392 0.000 1.186 75 A CA 2.155 54.126 52.037 -0.110 0.000 0.624 75 A CB -0.849 18.172 19.000 0.035 0.000 0.822 75 A HN 0.358 nan 8.150 nan 0.000 0.444 76 A N -0.894 121.652 122.820 -0.457 0.000 1.855 76 A HA -0.081 4.240 4.320 0.002 0.000 0.215 76 A C 1.318 178.623 177.584 -0.465 0.000 1.191 76 A CA 1.318 52.935 52.037 -0.699 0.000 0.613 76 A CB -0.858 18.026 19.000 -0.194 0.000 0.829 76 A HN 0.579 nan 8.150 nan 0.000 0.442 77 H N 0.850 119.601 119.070 -0.531 0.000 3.563 77 H HA 0.367 4.924 4.556 0.002 0.000 0.219 77 H C -0.092 175.070 175.328 -0.277 0.000 1.771 77 H CA 0.615 56.401 56.048 -0.437 0.000 1.458 77 H CB -0.400 28.961 29.762 -0.669 0.000 1.796 77 H HN 0.380 nan 8.280 nan 0.000 0.652 90 P HA 0.395 nan 4.420 nan 0.000 0.249 90 P C -0.197 177.138 177.300 0.059 0.000 1.229 90 P CA 0.201 63.334 63.100 0.055 0.000 0.788 90 P CB -0.128 31.608 31.700 0.060 0.000 1.072 91 I N 1.187 121.785 120.570 0.046 0.000 2.278 91 I HA 0.119 4.290 4.170 0.002 0.000 0.296 91 I C 1.838 177.967 176.117 0.019 0.000 1.121 91 I CA -0.424 60.898 61.300 0.038 0.000 1.267 91 I CB 0.536 38.560 38.000 0.040 0.000 1.447 91 I HN -0.210 nan 8.210 nan 0.000 0.509 92 I N 5.265 125.834 120.570 -0.002 0.000 2.454 92 I HA -0.212 3.959 4.170 0.002 0.000 0.254 92 I C 0.199 176.289 176.117 -0.045 0.000 1.156 92 I CA 0.927 62.204 61.300 -0.037 0.000 1.433 92 I CB -0.461 37.465 38.000 -0.123 0.000 1.082 92 I HN 0.816 nan 8.210 nan 0.000 0.432 93 N N -0.307 118.372 118.700 -0.034 0.000 4.107 93 N HA 0.128 4.870 4.740 0.002 0.000 0.213 93 N C -1.329 174.186 175.510 0.007 0.000 1.216 93 N CA -0.992 52.048 53.050 -0.017 0.000 0.925 93 N CB 0.412 38.875 38.487 -0.040 0.000 1.541 93 N HN 0.036 nan 8.380 nan 0.000 0.524 94 N N 0.431 119.152 118.700 0.035 0.000 2.225 94 N HA 0.475 5.216 4.740 0.002 0.000 0.298 94 N C -1.629 173.926 175.510 0.074 0.000 1.076 94 N CA -0.547 52.543 53.050 0.066 0.000 0.792 94 N CB 2.637 41.184 38.487 0.099 0.000 1.498 94 N HN 0.717 nan 8.380 nan 0.000 0.474 95 K N 1.839 122.290 120.400 0.086 0.000 2.422 95 K HA 0.469 4.791 4.320 0.002 0.000 0.251 95 K C -1.630 175.043 176.600 0.121 0.000 0.933 95 K CA -0.698 55.639 56.287 0.084 0.000 0.798 95 K CB 2.024 34.556 32.500 0.054 0.000 1.238 95 K HN 0.351 nan 8.250 nan 0.000 0.428 96 V N 5.155 125.144 119.914 0.125 0.000 2.384 96 V HA 0.442 4.563 4.120 0.002 0.000 0.287 96 V C -0.565 175.578 176.094 0.082 0.000 1.020 96 V CA -0.759 61.638 62.300 0.162 0.000 0.850 96 V CB 1.163 33.122 31.823 0.226 0.000 0.987 96 V HN 0.611 nan 8.190 nan 0.000 0.436 97 I N 4.071 124.667 120.570 0.044 0.000 2.646 97 I HA 0.718 4.890 4.170 0.002 0.000 0.299 97 I C 0.317 176.272 176.117 -0.270 0.000 1.036 97 I CA -0.081 61.142 61.300 -0.129 0.000 1.074 97 I CB 2.550 40.468 38.000 -0.136 0.000 1.258 97 I HN 0.753 nan 8.210 nan 0.000 0.430 98 T N 0.736 114.981 114.554 -0.515 0.000 2.907 98 T HA 0.822 5.174 4.350 0.002 0.000 0.292 98 T C -1.151 173.014 174.700 -0.891 0.000 1.043 98 T CA -0.787 60.960 62.100 -0.587 0.000 1.003 98 T CB 1.467 70.156 68.868 -0.298 0.000 1.084 98 T HN 0.313 nan 8.240 nan 0.000 0.483 99 Y N -1.063 118.935 120.300 -0.503 0.000 2.562 99 Y HA 0.555 5.106 4.550 0.001 0.000 0.345 99 Y C -0.626 175.048 175.900 -0.376 0.000 1.045 99 Y CA -1.342 56.565 58.100 -0.323 0.000 1.028 99 Y CB 1.682 40.009 38.460 -0.222 0.000 1.297 99 Y HN 0.597 nan 8.280 nan 0.000 0.463 100 D N 2.020 122.439 120.400 0.031 0.000 2.233 100 D HA 0.394 5.036 4.640 0.002 0.000 0.240 100 D C -0.525 175.823 176.300 0.079 0.000 1.074 100 D CA -0.164 53.886 54.000 0.084 0.000 0.838 100 D CB 1.683 42.559 40.800 0.126 0.000 1.124 100 D HN 0.440 nan 8.370 nan 0.000 0.475 101 I N 2.176 122.791 120.570 0.076 0.000 2.308 101 I HA 0.127 4.298 4.170 0.002 0.000 0.293 101 I C 1.700 177.864 176.117 0.079 0.000 1.078 101 I CA -0.108 61.225 61.300 0.056 0.000 1.292 101 I CB 1.228 39.249 38.000 0.034 0.000 1.423 101 I HN 0.462 nan 8.210 nan 0.000 0.493 102 G N 5.917 114.774 108.800 0.095 0.000 2.623 102 G HA2 -0.102 3.859 3.960 0.002 0.000 0.214 102 G HA3 -0.102 3.859 3.960 0.002 0.000 0.214 102 G C 0.011 175.028 174.900 0.194 0.000 1.138 102 G CA 0.442 45.616 45.100 0.122 0.000 0.794 102 G HN 0.548 nan 8.290 nan 0.000 0.535 103 Y N 0.405 120.721 120.300 0.026 0.000 2.474 103 Y HA 0.447 4.999 4.550 0.003 0.000 0.326 103 Y C -1.087 174.833 175.900 0.033 0.000 1.160 103 Y CA -1.084 57.036 58.100 0.033 0.000 1.056 103 Y CB 1.430 39.908 38.460 0.029 0.000 1.330 103 Y HN 0.181 nan 8.280 nan 0.000 0.447 104 S N 4.222 119.491 115.700 -0.718 0.000 2.541 104 S HA 0.664 5.136 4.470 0.002 0.000 0.271 104 S C -2.207 172.081 174.600 -0.520 0.000 1.133 104 S CA -0.719 57.228 58.200 -0.422 0.000 0.876 104 S CB 2.151 65.232 63.200 -0.197 0.000 1.105 104 S HN 0.837 nan 8.310 nan 0.000 0.470 105 Y N 2.126 122.229 120.300 -0.328 0.000 2.317 105 Y HA 0.626 5.177 4.550 0.002 0.000 0.329 105 Y C -1.286 174.565 175.900 -0.082 0.000 1.101 105 Y CA -0.862 57.123 58.100 -0.192 0.000 1.228 105 Y CB 1.732 40.165 38.460 -0.045 0.000 1.123 105 Y HN 0.818 nan 8.280 nan 0.000 0.457 106 M N 6.755 126.262 119.600 -0.156 0.000 2.495 106 M HA 0.298 4.780 4.480 0.002 0.000 0.346 106 M C 0.068 176.306 176.300 -0.103 0.000 1.251 106 M CA -0.271 54.992 55.300 -0.061 0.000 1.249 106 M CB -0.114 32.435 32.600 -0.085 0.000 1.229 106 M HN 0.598 nan 8.290 nan 0.000 0.450 107 K N 0.000 120.443 120.400 0.071 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.346 56.287 0.098 0.000 0.838 107 K CB 0.000 32.618 32.500 0.197 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543