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 1dl7_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTKHRTPGA PARFSGSLIG DKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.055 176.000 0.092 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 2 A N 2.725 125.623 122.820 0.131 0.000 2.446 2 A HA 0.581 4.901 4.320 -0.000 0.000 0.282 2 A C -0.822 176.858 177.584 0.159 0.000 1.102 2 A CA -0.384 51.789 52.037 0.226 0.000 0.737 2 A CB 1.154 20.475 19.000 0.535 0.000 1.212 2 A HN 0.553 nan 8.150 nan 0.000 0.434 3 V N 1.793 121.785 119.914 0.130 0.000 2.461 3 V HA 0.509 4.629 4.120 -0.000 0.000 0.275 3 V C 0.329 176.490 176.094 0.113 0.000 1.047 3 V CA -0.675 61.684 62.300 0.099 0.000 0.955 3 V CB 0.851 32.722 31.823 0.080 0.000 0.988 3 V HN 0.539 nan 8.190 nan 0.000 0.471 4 V N 3.786 123.756 119.914 0.092 0.000 2.481 4 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 4 V C 0.439 176.594 176.094 0.101 0.000 1.042 4 V CA -0.136 62.220 62.300 0.093 0.000 0.928 4 V CB 1.546 33.401 31.823 0.052 0.000 0.986 4 V HN 1.001 nan 8.190 nan 0.000 0.462 5 T N 5.027 119.643 114.554 0.104 0.000 2.841 5 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 5 T C -0.596 174.175 174.700 0.118 0.000 1.000 5 T CA -0.548 61.615 62.100 0.105 0.000 0.977 5 T CB 1.630 70.553 68.868 0.092 0.000 0.979 5 T HN 0.726 nan 8.240 nan 0.000 0.446 6 Q N 1.157 121.029 119.800 0.120 0.000 2.495 6 Q HA 0.423 4.763 4.340 -0.000 0.000 0.287 6 Q C -1.064 175.002 176.000 0.109 0.000 1.078 6 Q CA -1.089 54.798 55.803 0.140 0.000 0.793 6 Q CB 2.206 31.034 28.738 0.151 0.000 1.459 6 Q HN 0.522 nan 8.270 nan 0.000 0.422 7 E N 0.177 120.441 120.200 0.107 0.000 2.354 7 E HA 0.077 4.427 4.350 -0.000 0.000 0.269 7 E C 0.353 176.993 176.600 0.065 0.000 1.036 7 E CA 0.129 56.574 56.400 0.075 0.000 0.876 7 E CB 0.901 30.638 29.700 0.061 0.000 1.009 7 E HN 0.531 nan 8.360 nan 0.000 0.416 8 S N 1.570 117.302 115.700 0.052 0.000 2.363 8 S HA -0.067 4.403 4.470 -0.000 0.000 0.218 8 S C 0.739 175.360 174.600 0.034 0.000 1.035 8 S CA 1.076 59.301 58.200 0.042 0.000 1.043 8 S CB -0.131 63.092 63.200 0.039 0.000 0.986 8 S HN 0.662 nan 8.310 nan 0.000 0.423 9 A N -0.117 122.722 122.820 0.032 0.000 2.566 9 A HA 0.821 5.141 4.320 -0.000 0.000 0.292 9 A C -1.632 175.967 177.584 0.026 0.000 1.112 9 A CA -0.756 51.299 52.037 0.029 0.000 0.707 9 A CB 1.129 20.142 19.000 0.022 0.000 1.302 9 A HN 0.300 nan 8.150 nan 0.000 0.409 10 L N 0.353 121.590 121.223 0.023 0.000 2.505 10 L HA 0.558 4.898 4.340 -0.000 0.000 0.259 10 L C -0.683 176.192 176.870 0.009 0.000 0.952 10 L CA -0.511 54.336 54.840 0.012 0.000 0.840 10 L CB 2.955 45.015 42.059 0.002 0.000 1.358 10 L HN 0.769 nan 8.230 nan 0.000 0.409 11 T N -0.100 114.455 114.554 0.002 0.000 2.824 11 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 11 T C -0.236 174.458 174.700 -0.010 0.000 0.995 11 T CA -0.489 61.611 62.100 -0.000 0.000 1.009 11 T CB 2.217 71.085 68.868 0.001 0.000 0.955 11 T HN 0.650 nan 8.240 nan 0.000 0.452 12 T N 0.641 115.188 114.554 -0.011 0.000 2.618 12 T HA 0.792 5.142 4.350 -0.000 0.000 0.286 12 T C -1.461 173.229 174.700 -0.018 0.000 1.027 12 T CA -0.483 61.604 62.100 -0.022 0.000 1.063 12 T CB 1.230 70.077 68.868 -0.036 0.000 1.440 12 T HN 0.862 nan 8.240 nan 0.000 0.505 13 S N 0.682 116.367 115.700 -0.024 0.000 2.550 13 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 13 S C -3.265 171.319 174.600 -0.028 0.000 1.145 13 S CA -1.316 56.872 58.200 -0.021 0.000 0.852 13 S CB 1.108 64.297 63.200 -0.018 0.000 1.119 13 S HN 0.580 nan 8.310 nan 0.000 0.465 14 P HA 0.253 nan 4.420 nan 0.000 0.264 14 P C 1.254 178.534 177.300 -0.035 0.000 1.179 14 P CA 1.835 64.918 63.100 -0.027 0.000 0.763 14 P CB -0.056 31.633 31.700 -0.019 0.000 0.806 15 G N 0.826 109.600 108.800 -0.044 0.000 2.267 15 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 15 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 15 G C 0.305 175.171 174.900 -0.056 0.000 0.998 15 G CA -0.099 44.973 45.100 -0.048 0.000 0.620 15 G HN 0.534 nan 8.290 nan 0.000 0.529 16 E N 0.832 120.997 120.200 -0.058 0.000 2.392 16 E HA 0.448 4.798 4.350 -0.000 0.000 0.256 16 E C 0.064 176.613 176.600 -0.085 0.000 1.145 16 E CA 0.346 56.709 56.400 -0.063 0.000 0.929 16 E CB 0.554 30.222 29.700 -0.054 0.000 0.998 16 E HN 0.183 nan 8.360 nan 0.000 0.442 17 T N 0.953 115.457 114.554 -0.083 0.000 2.758 17 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 17 T C -0.461 174.174 174.700 -0.108 0.000 0.981 17 T CA -0.487 61.550 62.100 -0.104 0.000 0.965 17 T CB 1.002 69.815 68.868 -0.091 0.000 0.927 17 T HN 0.229 nan 8.240 nan 0.000 0.448 18 V N 3.527 123.356 119.914 -0.141 0.000 2.715 18 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 18 V C -0.653 175.341 176.094 -0.167 0.000 1.054 18 V CA -0.263 61.953 62.300 -0.140 0.000 0.928 18 V CB 2.358 34.098 31.823 -0.139 0.000 1.007 18 V HN 0.856 nan 8.190 nan 0.000 0.437 19 T N 7.725 122.197 114.554 -0.137 0.000 2.864 19 T HA 0.513 4.862 4.350 -0.000 0.000 0.299 19 T C -0.823 173.801 174.700 -0.127 0.000 1.011 19 T CA -0.349 61.665 62.100 -0.143 0.000 0.975 19 T CB 0.636 69.448 68.868 -0.093 0.000 0.962 19 T HN 0.525 nan 8.240 nan 0.000 0.448 20 L N 3.901 125.004 121.223 -0.200 0.000 2.334 20 L HA 0.632 4.972 4.340 -0.000 0.000 0.277 20 L C 0.909 177.786 176.870 0.011 0.000 1.075 20 L CA -0.570 54.208 54.840 -0.105 0.000 0.804 20 L CB 0.928 42.863 42.059 -0.206 0.000 1.174 20 L HN 0.715 nan 8.230 nan 0.000 0.438 21 T N -0.879 113.778 114.554 0.172 0.000 2.892 21 T HA 0.235 4.585 4.350 -0.000 0.000 0.311 21 T C -0.408 174.479 174.700 0.312 0.000 1.033 21 T CA -0.586 61.662 62.100 0.247 0.000 0.991 21 T CB 0.805 69.754 68.868 0.135 0.000 0.981 21 T HN 0.620 nan 8.240 nan 0.000 0.457 22 c N 7.148 126.000 118.600 0.421 0.000 2.464 22 c HA 0.660 5.230 4.570 -0.000 0.000 0.370 22 c C 0.812 175.007 174.090 0.175 0.000 1.267 22 c CA -0.624 55.844 56.329 0.232 0.000 1.781 22 c CB -1.262 41.296 42.510 0.080 0.000 2.431 22 c HN 1.078 nan 8.230 nan 0.000 0.556 23 R N 4.192 124.776 120.500 0.140 0.000 2.923 23 R HA 0.783 5.123 4.340 -0.000 0.000 0.252 23 R C -0.732 175.646 176.300 0.131 0.000 1.130 23 R CA -0.491 55.684 56.100 0.125 0.000 1.043 23 R CB 1.403 31.766 30.300 0.106 0.000 1.205 23 R HN 0.558 nan 8.270 nan 0.000 0.495 24 S N -1.045 114.732 115.700 0.129 0.000 2.607 24 S HA 0.248 4.718 4.470 -0.000 0.000 0.303 24 S C 0.638 175.301 174.600 0.105 0.000 1.086 24 S CA -0.345 57.947 58.200 0.153 0.000 0.995 24 S CB 1.686 64.989 63.200 0.171 0.000 1.084 24 S HN 0.723 nan 8.310 nan 0.000 0.507 25 S N 1.101 116.869 115.700 0.113 0.000 2.483 25 S HA -0.034 4.436 4.470 -0.000 0.000 0.221 25 S C 1.931 176.555 174.600 0.040 0.000 1.030 25 S CA 1.039 59.283 58.200 0.074 0.000 0.925 25 S CB -0.812 62.438 63.200 0.083 0.000 0.795 25 S HN 0.859 nan 8.310 nan 0.000 0.511 26 T N -0.364 114.204 114.554 0.022 0.000 2.770 26 T HA 0.453 4.803 4.350 -0.000 0.000 0.263 26 T C 1.053 175.728 174.700 -0.042 0.000 1.039 26 T CA 1.187 63.264 62.100 -0.037 0.000 1.142 26 T CB -0.658 68.128 68.868 -0.136 0.000 0.868 26 T HN 0.969 nan 8.240 nan 0.000 0.435 27 G N 0.078 108.856 108.800 -0.037 0.000 2.323 27 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 27 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 27 G C -0.876 174.017 174.900 -0.011 0.000 1.278 27 G CA -0.461 44.624 45.100 -0.024 0.000 0.860 27 G HN 0.711 nan 8.290 nan 0.000 0.504 28 A N -0.609 122.208 122.820 -0.005 0.000 2.598 28 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 28 A C 0.831 178.424 177.584 0.015 0.000 1.032 28 A CA 0.415 52.459 52.037 0.011 0.000 0.760 28 A CB -0.115 18.889 19.000 0.008 0.000 0.946 28 A HN 1.602 nan 8.150 nan 0.000 0.512 29 V N 3.691 123.635 119.914 0.051 0.000 2.715 29 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 29 V C 1.088 177.214 176.094 0.053 0.000 1.054 29 V CA 0.710 63.055 62.300 0.076 0.000 1.077 29 V CB 0.925 32.819 31.823 0.119 0.000 0.972 29 V HN 1.226 nan 8.190 nan 0.000 0.484 30 T N 0.555 115.137 114.554 0.047 0.000 2.604 30 T HA 0.245 4.595 4.350 -0.000 0.000 0.267 30 T C 0.857 175.561 174.700 0.006 0.000 0.923 30 T CA 0.004 62.116 62.100 0.019 0.000 1.077 30 T CB 1.271 70.135 68.868 -0.006 0.000 1.392 30 T HN 0.386 nan 8.240 nan 0.000 0.531 31 T N 1.041 115.570 114.554 -0.043 0.000 3.067 31 T HA 0.072 4.422 4.350 -0.000 0.000 0.261 31 T C 2.106 176.658 174.700 -0.247 0.000 1.110 31 T CA 0.982 63.004 62.100 -0.130 0.000 1.113 31 T CB -0.474 68.324 68.868 -0.118 0.000 0.917 31 T HN 0.544 nan 8.240 nan 0.000 0.499 32 S N 2.689 118.333 115.700 -0.093 0.000 2.368 32 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 32 S C 1.769 176.485 174.600 0.194 0.000 1.029 32 S CA 0.810 59.016 58.200 0.009 0.000 0.988 32 S CB -0.304 62.920 63.200 0.040 0.000 0.838 32 S HN 0.513 nan 8.310 nan 0.000 0.462 33 N N 0.817 119.620 118.700 0.171 0.000 2.575 33 N HA 0.022 4.762 4.740 -0.000 0.000 0.192 33 N C -0.563 175.185 175.510 0.396 0.000 1.200 33 N CA 0.087 53.331 53.050 0.323 0.000 0.897 33 N CB -0.840 37.835 38.487 0.313 0.000 0.990 33 N HN 0.383 nan 8.380 nan 0.000 0.449 34 Y N 0.022 120.432 120.300 0.184 0.000 2.953 34 Y HA -0.317 4.233 4.550 -0.000 0.000 0.216 34 Y C 0.747 176.812 175.900 0.274 0.000 1.125 34 Y CA -0.026 58.189 58.100 0.193 0.000 0.882 34 Y CB -2.110 36.425 38.460 0.124 0.000 1.148 34 Y HN 0.141 nan 8.280 nan 0.000 0.479 35 A N 1.745 124.746 122.820 0.302 0.000 2.550 35 A HA -0.005 4.315 4.320 -0.000 0.000 0.263 35 A C 0.578 178.258 177.584 0.160 0.000 1.065 35 A CA 0.132 52.293 52.037 0.207 0.000 0.786 35 A CB -0.082 19.008 19.000 0.150 0.000 0.985 35 A HN 0.615 nan 8.150 nan 0.000 0.518 36 N N 1.629 120.325 118.700 -0.005 0.000 2.430 36 N HA 0.394 5.134 4.740 -0.000 0.000 0.292 36 N C -1.470 173.897 175.510 -0.238 0.000 1.051 36 N CA 0.019 53.035 53.050 -0.057 0.000 0.917 36 N CB 1.255 39.627 38.487 -0.192 0.000 1.164 36 N HN 0.740 nan 8.380 nan 0.000 0.484 37 W N 2.082 123.455 121.300 0.122 0.000 2.424 37 W HA 0.373 5.033 4.660 -0.000 0.000 0.318 37 W C -0.269 176.353 176.519 0.171 0.000 1.016 37 W CA -0.762 56.683 57.345 0.167 0.000 1.268 37 W CB 1.265 30.817 29.460 0.154 0.000 1.297 37 W HN 0.106 nan 8.180 nan 0.000 0.428 38 V N 0.956 121.152 119.914 0.469 0.000 2.555 38 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 38 V C -0.519 175.800 176.094 0.375 0.000 1.038 38 V CA -1.162 61.371 62.300 0.389 0.000 0.887 38 V CB 1.638 33.687 31.823 0.376 0.000 0.991 38 V HN 0.575 nan 8.190 nan 0.000 0.434 39 Q N 2.379 122.264 119.800 0.142 0.000 2.271 39 Q HA 0.422 4.762 4.340 -0.000 0.000 0.258 39 Q C -0.618 175.237 176.000 -0.242 0.000 0.936 39 Q CA -0.393 55.275 55.803 -0.224 0.000 0.909 39 Q CB 1.683 30.216 28.738 -0.343 0.000 1.253 39 Q HN 0.967 nan 8.270 nan 0.000 0.440 40 E N 3.804 123.780 120.200 -0.373 0.000 2.113 40 E HA 0.222 4.572 4.350 -0.000 0.000 0.273 40 E C -1.155 175.184 176.600 -0.435 0.000 0.924 40 E CA -0.628 55.439 56.400 -0.555 0.000 0.764 40 E CB 0.893 30.299 29.700 -0.490 0.000 1.104 40 E HN 0.241 nan 8.360 nan 0.000 0.406 41 K N 3.960 124.123 120.400 -0.394 0.000 2.132 41 K HA 0.481 4.801 4.320 -0.000 0.000 0.241 41 K C -2.533 173.905 176.600 -0.270 0.000 1.000 41 K CA -2.391 53.736 56.287 -0.267 0.000 0.911 41 K CB 0.796 33.184 32.500 -0.187 0.000 1.093 41 K HN 0.343 nan 8.250 nan 0.000 0.460 42 P HA 0.155 nan 4.420 nan 0.000 0.272 42 P C -0.893 176.299 177.300 -0.180 0.000 1.223 42 P CA 0.227 63.201 63.100 -0.210 0.000 0.784 42 P CB 0.382 32.001 31.700 -0.135 0.000 0.923 43 D N -0.644 119.628 120.400 -0.214 0.000 3.099 43 D HA -0.154 4.486 4.640 -0.000 0.000 0.213 43 D C -0.430 175.942 176.300 0.121 0.000 1.121 43 D CA 0.764 54.758 54.000 -0.011 0.000 0.951 43 D CB -2.134 38.675 40.800 0.014 0.000 1.102 43 D HN 0.738 nan 8.370 nan 0.000 0.423 44 H N -2.584 116.432 119.070 -0.090 0.000 2.765 44 H HA -0.209 4.347 4.556 -0.000 0.000 0.332 44 H C -0.248 175.008 175.328 -0.120 0.000 1.180 44 H CA 0.558 56.538 56.048 -0.113 0.000 1.142 44 H CB -1.760 28.018 29.762 0.027 0.000 1.576 44 H HN 0.157 nan 8.280 nan 0.000 0.420 45 L N 2.050 123.164 121.223 -0.182 0.000 2.295 45 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 45 L C 0.132 176.861 176.870 -0.236 0.000 1.018 45 L CA -0.108 54.667 54.840 -0.108 0.000 0.841 45 L CB 0.482 42.489 42.059 -0.088 0.000 1.218 45 L HN 0.113 nan 8.230 nan 0.000 0.424 46 F N 1.403 121.351 119.950 -0.005 0.000 2.385 46 F HA 0.613 5.140 4.527 -0.000 0.000 0.336 46 F C 0.703 176.493 175.800 -0.015 0.000 1.100 46 F CA -0.225 57.771 58.000 -0.006 0.000 1.116 46 F CB 1.600 40.594 39.000 -0.011 0.000 1.166 46 F HN 0.269 nan 8.300 nan 0.000 0.511 47 T N 1.480 116.110 114.554 0.126 0.000 2.991 47 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 47 T C -0.033 174.708 174.700 0.068 0.000 1.015 47 T CA -0.956 61.178 62.100 0.057 0.000 1.007 47 T CB 1.528 70.386 68.868 -0.016 0.000 1.034 47 T HN 0.860 nan 8.240 nan 0.000 0.446 48 G N 1.711 110.548 108.800 0.061 0.000 2.406 48 G HA2 0.489 4.449 3.960 -0.000 0.000 0.251 48 G HA3 0.489 4.449 3.960 -0.000 0.000 0.251 48 G C 0.452 175.378 174.900 0.044 0.000 1.271 48 G CA -0.315 44.827 45.100 0.070 0.000 0.859 48 G HN 0.728 nan 8.290 nan 0.000 0.540 49 L N 2.019 123.295 121.223 0.088 0.000 2.590 49 L HA 0.368 4.708 4.340 -0.000 0.000 0.181 49 L C 0.214 177.160 176.870 0.128 0.000 1.134 49 L CA 0.053 54.913 54.840 0.034 0.000 0.850 49 L CB 0.097 42.155 42.059 -0.001 0.000 1.172 49 L HN 0.282 nan 8.230 nan 0.000 0.498 50 I N 0.549 121.269 120.570 0.251 0.000 2.406 50 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 50 I C 0.051 176.340 176.117 0.285 0.000 0.999 50 I CA -0.430 61.046 61.300 0.293 0.000 1.124 50 I CB 1.066 39.311 38.000 0.408 0.000 1.289 50 I HN -0.015 nan 8.210 nan 0.000 0.441 51 G N 3.140 112.093 108.800 0.254 0.000 2.495 51 G HA2 0.541 4.501 3.960 -0.000 0.000 0.318 51 G HA3 0.541 4.501 3.960 -0.000 0.000 0.318 51 G C 0.196 175.315 174.900 0.365 0.000 1.257 51 G CA -0.427 44.822 45.100 0.249 0.000 0.962 51 G HN 0.995 nan 8.290 nan 0.000 0.483 52 G N 0.900 109.927 108.800 0.379 0.000 2.367 52 G HA2 0.020 3.980 3.960 -0.000 0.000 0.295 52 G HA3 0.020 3.980 3.960 -0.000 0.000 0.295 52 G C 1.059 176.166 174.900 0.345 0.000 1.019 52 G CA 0.908 46.288 45.100 0.467 0.000 1.224 52 G HN 1.886 nan 8.290 nan 0.000 0.510 53 T N -1.168 113.549 114.554 0.273 0.000 11.467 53 T HA -0.366 3.984 4.350 -0.000 0.000 0.418 53 T C 1.359 176.166 174.700 0.177 0.000 1.452 53 T CA 3.170 65.394 62.100 0.207 0.000 2.418 53 T CB -0.707 68.221 68.868 0.101 0.000 2.886 53 T HN 1.868 nan 8.240 nan 0.000 0.971 54 K N 0.255 120.690 120.400 0.058 0.000 3.147 54 K HA 0.459 4.779 4.320 -0.000 0.000 0.190 54 K C -0.950 175.527 176.600 -0.206 0.000 1.094 54 K CA -0.419 55.835 56.287 -0.055 0.000 1.024 54 K CB 0.102 32.538 32.500 -0.108 0.000 0.700 54 K HN 0.366 nan 8.250 nan 0.000 0.424 55 H N 0.830 119.972 119.070 0.120 0.000 2.541 55 H HA 0.312 4.868 4.556 -0.000 0.000 0.316 55 H C -0.578 174.810 175.328 0.099 0.000 1.043 55 H CA -0.789 55.316 56.048 0.095 0.000 1.232 55 H CB 1.200 31.015 29.762 0.088 0.000 1.406 55 H HN 0.064 nan 8.280 nan 0.000 0.469 56 R N 2.572 123.172 120.500 0.165 0.000 2.446 56 R HA 0.009 4.349 4.340 -0.000 0.000 0.314 56 R C -0.361 176.018 176.300 0.132 0.000 1.003 56 R CA 0.052 56.235 56.100 0.137 0.000 1.018 56 R CB 0.205 30.574 30.300 0.114 0.000 0.945 56 R HN 0.683 nan 8.270 nan 0.000 0.419 57 T N 7.486 122.109 114.554 0.116 0.000 2.908 57 T HA 0.034 4.384 4.350 -0.000 0.000 0.301 57 T C -2.112 172.628 174.700 0.067 0.000 1.019 57 T CA -0.712 61.440 62.100 0.086 0.000 1.152 57 T CB 0.526 69.434 68.868 0.067 0.000 0.966 57 T HN 0.392 nan 8.240 nan 0.000 0.540 58 P HA 0.178 nan 4.420 nan 0.000 0.248 58 P C 0.884 178.207 177.300 0.039 0.000 1.550 58 P CA 0.612 63.740 63.100 0.046 0.000 1.252 58 P CB -0.429 31.292 31.700 0.034 0.000 1.869 59 G N 1.178 110.004 108.800 0.044 0.000 3.859 59 G HA2 0.084 4.044 3.960 -0.000 0.000 0.198 59 G HA3 0.084 4.044 3.960 -0.000 0.000 0.198 59 G C 0.251 175.176 174.900 0.041 0.000 0.972 59 G CA 0.177 45.298 45.100 0.036 0.000 0.882 59 G HN 0.596 nan 8.290 nan 0.000 0.364 60 A N 2.442 125.285 122.820 0.038 0.000 2.555 60 A HA 0.547 4.867 4.320 -0.000 0.000 0.233 60 A C -1.664 176.002 177.584 0.136 0.000 1.060 60 A CA -0.032 52.025 52.037 0.034 0.000 0.759 60 A CB -0.316 18.694 19.000 0.017 0.000 0.995 60 A HN 0.235 nan 8.150 nan 0.000 0.506 61 P HA 0.236 nan 4.420 nan 0.000 0.275 61 P C 0.730 178.178 177.300 0.248 0.000 1.228 61 P CA 0.364 63.618 63.100 0.257 0.000 0.786 61 P CB 0.978 32.866 31.700 0.314 0.000 0.927 62 A N 3.732 126.625 122.820 0.122 0.000 2.093 62 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 62 A C 1.901 179.496 177.584 0.019 0.000 1.162 62 A CA 1.557 53.635 52.037 0.068 0.000 0.655 62 A CB -0.970 18.050 19.000 0.033 0.000 0.805 62 A HN 0.690 nan 8.150 nan 0.000 0.461 63 R N -1.805 118.672 120.500 -0.037 0.000 2.323 63 R HA 0.150 4.490 4.340 -0.000 0.000 0.198 63 R C -0.749 175.289 176.300 -0.437 0.000 0.988 63 R CA 0.014 55.971 56.100 -0.238 0.000 1.041 63 R CB -0.384 29.727 30.300 -0.316 0.000 0.926 63 R HN 0.336 nan 8.270 nan 0.000 0.476 64 F N 1.414 121.338 119.950 -0.043 0.000 2.421 64 F HA 0.352 4.879 4.527 -0.000 0.000 0.337 64 F C 0.275 176.030 175.800 -0.075 0.000 1.105 64 F CA -0.473 57.484 58.000 -0.071 0.000 1.049 64 F CB 1.981 40.966 39.000 -0.025 0.000 1.139 64 F HN 0.060 nan 8.300 nan 0.000 0.479 65 S N 1.944 117.655 115.700 0.019 0.000 2.543 65 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 65 S C -0.860 173.694 174.600 -0.077 0.000 1.148 65 S CA -0.670 57.519 58.200 -0.019 0.000 0.914 65 S CB 1.484 64.655 63.200 -0.048 0.000 1.096 65 S HN 0.956 nan 8.310 nan 0.000 0.471 66 G N 0.917 109.693 108.800 -0.039 0.000 2.473 66 G HA2 0.846 4.806 3.960 -0.000 0.000 0.321 66 G HA3 0.846 4.806 3.960 -0.000 0.000 0.321 66 G C -0.477 174.425 174.900 0.003 0.000 1.200 66 G CA -0.323 44.759 45.100 -0.029 0.000 0.963 66 G HN 1.980 nan 8.290 nan 0.000 0.483 67 S N -0.781 114.946 115.700 0.044 0.000 2.683 67 S HA 0.524 4.994 4.470 -0.000 0.000 0.264 67 S C -1.840 172.803 174.600 0.072 0.000 1.066 67 S CA -0.815 57.406 58.200 0.034 0.000 0.846 67 S CB 0.589 63.786 63.200 -0.003 0.000 1.114 67 S HN 0.627 nan 8.310 nan 0.000 0.476 68 L N 0.843 122.098 121.223 0.052 0.000 2.325 68 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 68 L C -0.734 176.163 176.870 0.045 0.000 1.023 68 L CA -0.495 54.386 54.840 0.067 0.000 0.811 68 L CB 1.570 43.662 42.059 0.055 0.000 1.249 68 L HN 0.705 nan 8.230 nan 0.000 0.431 69 I N 2.651 123.252 120.570 0.052 0.000 2.503 69 I HA 0.489 4.659 4.170 -0.000 0.000 0.282 69 I C 0.645 176.785 176.117 0.038 0.000 1.059 69 I CA -0.179 61.141 61.300 0.033 0.000 1.081 69 I CB 1.319 39.336 38.000 0.029 0.000 1.210 69 I HN 0.803 nan 8.210 nan 0.000 0.450 70 G N 6.138 114.955 108.800 0.028 0.000 2.527 70 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.268 70 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.268 70 G C 0.102 175.023 174.900 0.035 0.000 1.175 70 G CA 0.464 45.581 45.100 0.028 0.000 0.962 70 G HN 0.799 nan 8.290 nan 0.000 0.560 71 D N 1.325 121.748 120.400 0.038 0.000 2.690 71 D HA 0.331 4.971 4.640 -0.000 0.000 0.236 71 D C 0.772 177.108 176.300 0.060 0.000 1.218 71 D CA 0.789 54.814 54.000 0.040 0.000 0.829 71 D CB -0.110 40.709 40.800 0.031 0.000 1.009 71 D HN 0.949 nan 8.370 nan 0.000 0.482 72 K N -1.632 118.813 120.400 0.074 0.000 2.578 72 K HA 0.732 5.052 4.320 -0.000 0.000 0.287 72 K C -1.574 175.103 176.600 0.129 0.000 1.010 72 K CA -1.010 55.340 56.287 0.105 0.000 0.889 72 K CB 1.252 33.816 32.500 0.107 0.000 1.514 72 K HN -0.077 nan 8.250 nan 0.000 0.424 73 A N 0.311 123.243 122.820 0.186 0.000 2.269 73 A HA 0.915 5.235 4.320 -0.000 0.000 0.327 73 A C -1.005 176.763 177.584 0.307 0.000 1.112 73 A CA -0.236 51.949 52.037 0.247 0.000 0.865 73 A CB 1.228 20.413 19.000 0.308 0.000 1.227 73 A HN 1.132 nan 8.150 nan 0.000 0.498 74 A N -0.394 122.594 122.820 0.281 0.000 2.589 74 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 74 A C -1.671 175.795 177.584 -0.197 0.000 1.062 74 A CA -0.357 51.749 52.037 0.116 0.000 0.686 74 A CB 1.118 20.136 19.000 0.030 0.000 1.282 74 A HN 1.831 nan 8.150 nan 0.000 0.404 75 L N 1.737 122.578 121.223 -0.638 0.000 2.341 75 L HA 0.872 5.212 4.340 -0.000 0.000 0.278 75 L C -0.086 176.480 176.870 -0.506 0.000 1.005 75 L CA 0.319 54.614 54.840 -0.908 0.000 0.818 75 L CB 2.047 43.006 42.059 -1.834 0.000 1.259 75 L HN 0.905 nan 8.230 nan 0.000 0.418 76 T N 3.114 117.459 114.554 -0.348 0.000 2.876 76 T HA 0.730 5.080 4.350 -0.000 0.000 0.289 76 T C -0.355 174.167 174.700 -0.296 0.000 1.014 76 T CA -0.549 61.388 62.100 -0.272 0.000 0.986 76 T CB 1.372 70.124 68.868 -0.192 0.000 1.021 76 T HN 0.467 nan 8.240 nan 0.000 0.458 77 I N 1.625 121.999 120.570 -0.328 0.000 2.406 77 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 77 I C -0.136 175.806 176.117 -0.292 0.000 0.999 77 I CA -0.873 60.163 61.300 -0.441 0.000 1.124 77 I CB 2.144 39.830 38.000 -0.524 0.000 1.289 77 I HN 0.619 nan 8.210 nan 0.000 0.441 78 T N 4.529 118.922 114.554 -0.269 0.000 3.262 78 T HA 0.511 4.861 4.350 -0.000 0.000 0.374 78 T C 0.423 175.028 174.700 -0.159 0.000 1.504 78 T CA -0.486 61.508 62.100 -0.178 0.000 1.158 78 T CB 0.369 69.152 68.868 -0.142 0.000 1.157 78 T HN 1.078 nan 8.240 nan 0.000 0.644 79 G N 2.048 110.760 108.800 -0.146 0.000 3.043 79 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 79 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 79 G C 0.035 174.856 174.900 -0.133 0.000 1.042 79 G CA -0.629 44.403 45.100 -0.114 0.000 1.189 79 G HN 0.961 nan 8.290 nan 0.000 0.578 80 A N 1.347 124.089 122.820 -0.130 0.000 2.425 80 A HA 0.715 5.035 4.320 -0.000 0.000 0.242 80 A C 0.627 178.172 177.584 -0.065 0.000 1.077 80 A CA 0.218 52.183 52.037 -0.120 0.000 0.781 80 A CB 0.461 19.399 19.000 -0.104 0.000 1.020 80 A HN 0.869 nan 8.150 nan 0.000 0.494 81 Q N -0.056 119.724 119.800 -0.035 0.000 2.445 81 Q HA 0.371 4.711 4.340 -0.000 0.000 0.281 81 Q C 0.910 176.922 176.000 0.020 0.000 1.101 81 Q CA -0.045 55.756 55.803 -0.003 0.000 0.833 81 Q CB 0.741 29.486 28.738 0.011 0.000 1.416 81 Q HN 0.890 nan 8.270 nan 0.000 0.451 82 T N -2.148 112.417 114.554 0.019 0.000 2.720 82 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 82 T C 1.230 175.953 174.700 0.038 0.000 1.037 82 T CA 1.843 63.957 62.100 0.023 0.000 1.144 82 T CB -0.250 68.626 68.868 0.014 0.000 0.864 82 T HN 0.755 nan 8.240 nan 0.000 0.444 83 E N 0.726 120.953 120.200 0.047 0.000 2.512 83 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 83 E C 0.615 177.279 176.600 0.107 0.000 1.083 83 E CA 0.470 56.905 56.400 0.058 0.000 0.873 83 E CB -0.153 29.581 29.700 0.056 0.000 0.897 83 E HN 0.455 nan 8.360 nan 0.000 0.514 84 D N 1.442 121.927 120.400 0.142 0.000 2.369 84 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 84 D C -0.201 176.264 176.300 0.274 0.000 1.077 84 D CA 0.067 54.230 54.000 0.271 0.000 0.842 84 D CB 0.287 41.217 40.800 0.216 0.000 0.947 84 D HN 0.324 nan 8.370 nan 0.000 0.509 85 E N 0.941 121.224 120.200 0.138 0.000 2.265 85 E HA 0.369 4.719 4.350 -0.000 0.000 0.272 85 E C -0.586 176.037 176.600 0.038 0.000 1.067 85 E CA -0.246 56.213 56.400 0.099 0.000 0.900 85 E CB 0.386 30.113 29.700 0.044 0.000 1.017 85 E HN 0.103 nan 8.360 nan 0.000 0.431 86 A N 4.048 126.881 122.820 0.021 0.000 2.410 86 A HA 0.385 4.705 4.320 -0.000 0.000 0.300 86 A C -1.629 175.832 177.584 -0.205 0.000 1.077 86 A CA -0.790 51.140 52.037 -0.179 0.000 0.610 86 A CB 0.319 19.093 19.000 -0.376 0.000 1.371 86 A HN 0.652 nan 8.150 nan 0.000 0.510 87 I N 0.054 120.427 120.570 -0.328 0.000 2.354 87 I HA 0.740 4.910 4.170 -0.000 0.000 0.292 87 I C -1.626 174.240 176.117 -0.419 0.000 0.989 87 I CA -0.417 60.721 61.300 -0.271 0.000 1.188 87 I CB 0.821 38.659 38.000 -0.271 0.000 1.342 87 I HN 0.498 nan 8.210 nan 0.000 0.457 88 Y N 6.719 126.924 120.300 -0.159 0.000 2.361 88 Y HA 0.587 5.137 4.550 -0.000 0.000 0.332 88 Y C -0.661 175.185 175.900 -0.090 0.000 1.101 88 Y CA -0.257 57.855 58.100 0.020 0.000 1.137 88 Y CB 1.238 39.823 38.460 0.209 0.000 1.207 88 Y HN 0.433 nan 8.280 nan 0.000 0.463 89 F N 1.646 121.850 119.950 0.423 0.000 2.561 89 F HA 0.637 5.164 4.527 -0.000 0.000 0.321 89 F C -0.402 175.435 175.800 0.061 0.000 1.065 89 F CA -0.969 57.197 58.000 0.276 0.000 0.934 89 F CB 1.669 40.847 39.000 0.297 0.000 1.215 89 F HN 0.582 nan 8.300 nan 0.000 0.471 90 c N 1.516 120.122 118.600 0.011 0.000 2.482 90 c HA 0.964 5.534 4.570 -0.000 0.000 0.317 90 c C -0.601 173.325 174.090 -0.274 0.000 1.197 90 c CA -0.619 55.390 56.329 -0.533 0.000 1.432 90 c CB 0.222 42.035 42.510 -1.160 0.000 2.062 90 c HN 1.046 nan 8.230 nan 0.000 0.471 91 A N 3.735 126.332 122.820 -0.372 0.000 2.340 91 A HA 0.884 5.204 4.320 -0.000 0.000 0.331 91 A C -1.288 176.281 177.584 -0.025 0.000 1.140 91 A CA -0.552 51.242 52.037 -0.403 0.000 0.801 91 A CB 1.012 19.480 19.000 -0.886 0.000 1.234 91 A HN 0.950 nan 8.150 nan 0.000 0.469 92 L N 2.049 123.261 121.223 -0.019 0.000 2.343 92 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 92 L C -0.512 176.262 176.870 -0.161 0.000 0.996 92 L CA -0.505 54.318 54.840 -0.028 0.000 0.831 92 L CB 1.315 43.243 42.059 -0.219 0.000 1.232 92 L HN 0.834 nan 8.230 nan 0.000 0.413 93 W N 5.419 126.529 121.300 -0.318 0.000 2.485 93 W HA 0.115 4.775 4.660 -0.000 0.000 0.315 93 W C -0.980 175.480 176.519 -0.100 0.000 1.304 93 W CA -0.262 56.645 57.345 -0.729 0.000 1.345 93 W CB 0.691 29.580 29.460 -0.951 0.000 1.368 93 W HN 0.471 nan 8.180 nan 0.000 0.497 94 Y N 5.901 125.704 120.300 -0.829 0.000 2.813 94 Y HA 0.106 4.656 4.550 -0.000 0.000 0.378 94 Y C 1.325 176.500 175.900 -1.208 0.000 1.023 94 Y CA -1.046 56.586 58.100 -0.780 0.000 1.567 94 Y CB -0.353 37.819 38.460 -0.480 0.000 1.492 94 Y HN 0.635 nan 8.280 nan 0.000 0.533 95 S N 0.236 115.021 115.700 -1.525 0.000 1.537 95 S HA -0.272 4.198 4.470 -0.000 0.000 0.241 95 S C 1.229 174.893 174.600 -1.561 0.000 0.763 95 S CA 1.982 59.359 58.200 -1.371 0.000 1.304 95 S CB -0.867 62.017 63.200 -0.527 0.000 1.584 95 S HN 0.696 nan 8.310 nan 0.000 0.514 96 N N 1.112 118.917 118.700 -1.492 0.000 2.036 96 N HA 0.180 4.920 4.740 -0.000 0.000 0.228 96 N C -0.034 175.100 175.510 -0.627 0.000 1.368 96 N CA 0.788 53.304 53.050 -0.890 0.000 0.846 96 N CB 0.063 38.345 38.487 -0.341 0.000 1.145 96 N HN 0.769 nan 8.380 nan 0.000 0.502 97 H N -1.943 116.715 119.070 -0.686 0.000 4.003 97 H HA 0.768 5.324 4.556 -0.000 0.000 0.368 97 H C -1.346 173.826 175.328 -0.261 0.000 1.587 97 H CA -0.918 54.967 56.048 -0.272 0.000 1.281 97 H CB 0.622 30.302 29.762 -0.137 0.000 1.104 97 H HN 0.006 nan 8.280 nan 0.000 0.776 98 W N -0.826 120.554 121.300 0.134 0.000 3.818 98 W HA 0.526 5.186 4.660 0.000 0.000 0.283 98 W C -2.031 174.410 176.519 -0.130 0.000 1.265 98 W CA -0.706 56.612 57.345 -0.044 0.000 1.226 98 W CB 2.349 31.750 29.460 -0.098 0.000 1.281 98 W HN 0.484 nan 8.180 nan 0.000 0.539 99 V N 3.373 123.253 119.914 -0.058 0.000 2.531 99 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 99 V C -0.699 175.278 176.094 -0.195 0.000 1.034 99 V CA -0.909 61.317 62.300 -0.124 0.000 0.865 99 V CB 1.267 32.915 31.823 -0.292 0.000 0.995 99 V HN 0.315 nan 8.190 nan 0.000 0.424 100 F N 2.125 122.069 119.950 -0.010 0.000 2.399 100 F HA 0.729 5.256 4.527 -0.000 0.000 0.334 100 F C 1.171 176.996 175.800 0.042 0.000 1.097 100 F CA 0.162 58.156 58.000 -0.011 0.000 1.076 100 F CB 1.612 40.563 39.000 -0.082 0.000 1.162 100 F HN 0.637 nan 8.300 nan 0.000 0.495 101 G N 0.633 109.611 108.800 0.297 0.000 2.563 101 G HA2 0.385 4.345 3.960 -0.000 0.000 0.283 101 G HA3 0.385 4.345 3.960 -0.000 0.000 0.283 101 G C 0.946 176.064 174.900 0.363 0.000 1.309 101 G CA -0.292 44.953 45.100 0.242 0.000 1.022 101 G HN 0.885 nan 8.290 nan 0.000 0.501 102 G N -1.657 107.307 108.800 0.273 0.000 2.813 102 G HA2 0.482 4.442 3.960 -0.000 0.000 0.209 102 G HA3 0.482 4.442 3.960 -0.000 0.000 0.209 102 G C 0.948 176.021 174.900 0.290 0.000 1.150 102 G CA 0.934 46.208 45.100 0.290 0.000 0.785 102 G HN 1.942 nan 8.290 nan 0.000 0.535 103 G N -1.442 107.419 108.800 0.102 0.000 2.721 103 G HA2 0.072 4.032 3.960 -0.000 0.000 0.686 103 G HA3 0.072 4.032 3.960 -0.000 0.000 0.686 103 G C -0.529 174.276 174.900 -0.158 0.000 1.236 103 G CA -0.354 44.459 45.100 -0.478 0.000 0.786 103 G HN 0.532 nan 8.290 nan 0.000 0.616 104 T N 2.488 116.974 114.554 -0.113 0.000 2.792 104 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 104 T C 0.273 174.989 174.700 0.027 0.000 0.990 104 T CA -0.575 61.540 62.100 0.025 0.000 0.960 104 T CB 1.566 70.508 68.868 0.122 0.000 0.939 104 T HN 0.635 nan 8.240 nan 0.000 0.439 105 K N 3.479 123.891 120.400 0.020 0.000 2.262 105 K HA 0.418 4.738 4.320 -0.000 0.000 0.282 105 K C -1.033 175.605 176.600 0.063 0.000 1.066 105 K CA -0.678 55.622 56.287 0.023 0.000 0.901 105 K CB 0.532 33.034 32.500 0.004 0.000 1.089 105 K HN 0.392 nan 8.250 nan 0.000 0.476 106 L N 4.441 125.731 121.223 0.113 0.000 2.295 106 L HA 0.301 4.641 4.340 -0.000 0.000 0.281 106 L C -0.902 176.019 176.870 0.085 0.000 1.018 106 L CA -0.005 54.904 54.840 0.115 0.000 0.841 106 L CB 1.538 43.709 42.059 0.186 0.000 1.218 106 L HN 0.468 nan 8.230 nan 0.000 0.424 107 T N 4.567 119.148 114.554 0.045 0.000 2.723 107 T HA 0.334 4.684 4.350 -0.000 0.000 0.297 107 T C -0.010 174.704 174.700 0.024 0.000 0.925 107 T CA -0.337 61.781 62.100 0.029 0.000 1.030 107 T CB 0.631 69.509 68.868 0.016 0.000 0.905 107 T HN 0.331 nan 8.240 nan 0.000 0.502 108 V N 6.327 126.257 119.914 0.027 0.000 2.320 108 V HA 0.347 4.467 4.120 -0.000 0.000 0.265 108 V C 0.231 176.330 176.094 0.008 0.000 1.048 108 V CA -0.855 61.456 62.300 0.018 0.000 0.865 108 V CB -0.622 31.216 31.823 0.026 0.000 1.043 108 V HN 0.707 nan 8.190 nan 0.000 0.474 109 L N 0.000 121.224 121.223 0.002 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 109 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502