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 3lo3_1_U DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.611 174.600 0.018 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.016 0.000 1.107 -1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 0 N N 0.363 119.075 118.700 0.019 0.000 2.483 0 N HA 0.658 5.397 4.740 -0.001 0.000 0.285 0 N C -0.527 174.999 175.510 0.027 0.000 1.210 0 N CA -0.881 52.181 53.050 0.020 0.000 0.931 0 N CB 1.712 40.208 38.487 0.015 0.000 1.220 0 N HN 0.632 nan 8.380 nan 0.000 0.542 1 A N 0.762 123.600 122.820 0.028 0.000 3.215 1 A HA 0.258 4.578 4.320 -0.001 0.000 0.269 1 A C 0.012 177.615 177.584 0.032 0.000 1.517 1 A CA -0.635 51.426 52.037 0.039 0.000 1.221 1 A CB -1.452 17.571 19.000 0.038 0.000 1.160 1 A HN 0.643 nan 8.150 nan 0.000 0.620 2 T N 1.725 116.288 114.554 0.016 0.000 2.777 2 T HA 0.249 4.598 4.350 -0.001 0.000 0.273 2 T C 0.626 175.260 174.700 -0.111 0.000 1.016 2 T CA 1.084 63.136 62.100 -0.080 0.000 1.156 2 T CB 0.147 68.976 68.868 -0.065 0.000 1.019 2 T HN 0.869 nan 8.240 nan 0.000 0.503 3 A N 3.255 125.945 122.820 -0.216 0.000 2.322 3 A HA 0.813 5.133 4.320 -0.001 0.000 0.327 3 A C -1.193 176.183 177.584 -0.347 0.000 1.134 3 A CA -0.871 51.103 52.037 -0.106 0.000 0.831 3 A CB 1.093 20.103 19.000 0.017 0.000 1.288 3 A HN 0.797 nan 8.150 nan 0.000 0.472 4 Y N -0.667 119.715 120.300 0.136 0.000 2.492 4 Y HA 0.596 5.146 4.550 -0.001 0.000 0.346 4 Y C -0.325 175.659 175.900 0.139 0.000 0.997 4 Y CA -0.456 57.732 58.100 0.147 0.000 1.025 4 Y CB 2.128 40.633 38.460 0.074 0.000 1.263 4 Y HN 0.490 nan 8.280 nan 0.000 0.454 5 I N 4.336 125.091 120.570 0.309 0.000 2.406 5 I HA 0.411 4.580 4.170 -0.001 0.000 0.290 5 I C -0.843 175.350 176.117 0.127 0.000 0.999 5 I CA -0.502 60.928 61.300 0.217 0.000 1.124 5 I CB 1.247 39.419 38.000 0.287 0.000 1.289 5 I HN 0.433 nan 8.210 nan 0.000 0.441 6 I N 7.234 127.841 120.570 0.062 0.000 2.362 6 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 6 I C -0.403 175.649 176.117 -0.109 0.000 0.994 6 I CA -0.793 60.507 61.300 0.000 0.000 1.158 6 I CB 1.885 39.903 38.000 0.030 0.000 1.315 6 I HN 0.254 nan 8.210 nan 0.000 0.451 7 V N 5.874 125.669 119.914 -0.198 0.000 2.513 7 V HA 0.852 4.971 4.120 -0.001 0.000 0.299 7 V C 0.014 176.038 176.094 -0.116 0.000 1.035 7 V CA -0.088 62.001 62.300 -0.351 0.000 0.889 7 V CB 1.618 32.987 31.823 -0.757 0.000 0.988 7 V HN 0.806 nan 8.190 nan 0.000 0.440 8 G N 7.216 115.972 108.800 -0.073 0.000 2.379 8 G HA2 0.687 4.647 3.960 -0.001 0.000 0.327 8 G HA3 0.687 4.647 3.960 -0.001 0.000 0.327 8 G C -0.975 173.628 174.900 -0.495 0.000 1.145 8 G CA -0.561 44.521 45.100 -0.030 0.000 0.905 8 G HN 1.269 nan 8.290 nan 0.000 0.466 9 L N -0.471 120.508 121.223 -0.406 0.000 2.409 9 L HA 0.876 5.215 4.340 -0.001 0.000 0.255 9 L C -1.035 175.753 176.870 -0.136 0.000 1.027 9 L CA -0.913 53.673 54.840 -0.423 0.000 0.834 9 L CB 1.215 43.208 42.059 -0.110 0.000 1.426 9 L HN 0.353 nan 8.230 nan 0.000 0.411 10 T N 1.558 116.107 114.554 -0.007 0.000 2.906 10 T HA 0.537 4.886 4.350 -0.001 0.000 0.302 10 T C -2.683 172.057 174.700 0.066 0.000 1.002 10 T CA -0.879 61.289 62.100 0.113 0.000 0.988 10 T CB 1.590 70.585 68.868 0.213 0.000 0.972 10 T HN 0.477 nan 8.240 nan 0.000 0.447 11 P HA 0.231 nan 4.420 nan 0.000 0.263 11 P C 0.243 177.569 177.300 0.043 0.000 1.195 11 P CA -0.086 63.046 63.100 0.053 0.000 0.762 11 P CB 1.033 32.766 31.700 0.055 0.000 0.799 12 K N 1.384 121.804 120.400 0.034 0.000 3.623 12 K HA 0.109 4.429 4.320 -0.001 0.000 0.187 12 K C 0.293 176.907 176.600 0.023 0.000 1.136 12 K CA -0.254 56.047 56.287 0.024 0.000 1.555 12 K CB -0.286 32.222 32.500 0.014 0.000 2.144 12 K HN 0.374 nan 8.250 nan 0.000 0.483 13 D N 0.514 120.925 120.400 0.018 0.000 2.371 13 D HA 0.083 4.723 4.640 -0.001 0.000 0.256 13 D C 0.261 176.580 176.300 0.031 0.000 1.193 13 D CA 0.052 54.064 54.000 0.020 0.000 0.881 13 D CB 1.581 42.389 40.800 0.013 0.000 1.143 13 D HN 0.433 nan 8.370 nan 0.000 0.473 14 A N 4.102 126.941 122.820 0.031 0.000 2.014 14 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 14 A C 1.883 179.491 177.584 0.040 0.000 1.163 14 A CA 1.121 53.181 52.037 0.038 0.000 0.652 14 A CB -0.364 18.656 19.000 0.033 0.000 0.808 14 A HN 0.762 nan 8.150 nan 0.000 0.449 15 E N 0.201 120.421 120.200 0.033 0.000 2.046 15 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 15 E C 1.823 178.448 176.600 0.041 0.000 0.982 15 E CA 1.215 57.634 56.400 0.032 0.000 0.800 15 E CB -0.085 29.628 29.700 0.023 0.000 0.756 15 E HN 0.586 nan 8.360 nan 0.000 0.449 16 K N 0.270 120.694 120.400 0.039 0.000 2.097 16 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 16 K C 2.194 178.846 176.600 0.087 0.000 1.050 16 K CA 0.817 57.132 56.287 0.047 0.000 0.938 16 K CB -0.139 32.375 32.500 0.023 0.000 0.718 16 K HN 0.108 nan 8.250 nan 0.000 0.442 17 L N 1.858 123.133 121.223 0.087 0.000 2.079 17 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 17 L C 2.431 179.397 176.870 0.160 0.000 1.081 17 L CA 1.758 56.680 54.840 0.137 0.000 0.752 17 L CB -0.450 41.672 42.059 0.104 0.000 0.896 17 L HN 0.224 nan 8.230 nan 0.000 0.433 18 Q N -1.274 118.586 119.800 0.100 0.000 2.172 18 Q HA -0.235 4.105 4.340 -0.001 0.000 0.200 18 Q C 2.170 178.211 176.000 0.069 0.000 0.964 18 Q CA 1.442 57.289 55.803 0.074 0.000 0.855 18 Q CB -0.052 28.715 28.738 0.049 0.000 0.918 18 Q HN 0.656 nan 8.270 nan 0.000 0.444 19 Q N -0.494 119.354 119.800 0.080 0.000 2.030 19 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 19 Q C 1.869 177.927 176.000 0.097 0.000 0.986 19 Q CA 2.096 57.942 55.803 0.071 0.000 0.843 19 Q CB -0.335 28.441 28.738 0.065 0.000 0.904 19 Q HN 0.508 nan 8.270 nan 0.000 0.420 20 Y N 0.203 120.513 120.300 0.016 0.000 2.128 20 Y HA -0.169 4.380 4.550 -0.001 0.000 0.284 20 Y C 2.025 177.962 175.900 0.063 0.000 1.154 20 Y CA 1.848 59.963 58.100 0.025 0.000 1.149 20 Y CB -0.807 37.669 38.460 0.025 0.000 0.976 20 Y HN 0.111 nan 8.280 nan 0.000 0.505 21 G N -0.168 108.586 108.800 -0.076 0.000 2.450 21 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 21 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 21 G C 1.752 176.568 174.900 -0.139 0.000 1.130 21 G CA 0.910 45.913 45.100 -0.162 0.000 0.760 21 G HN 0.637 nan 8.290 nan 0.000 0.557 22 A N -0.090 122.689 122.820 -0.068 0.000 2.066 22 A HA 0.202 4.522 4.320 -0.001 0.000 0.218 22 A C 2.327 179.885 177.584 -0.043 0.000 1.157 22 A CA 1.515 53.529 52.037 -0.038 0.000 0.670 22 A CB -0.165 18.831 19.000 -0.007 0.000 0.804 22 A HN 0.283 nan 8.150 nan 0.000 0.453 23 R N -1.152 119.305 120.500 -0.071 0.000 2.265 23 R HA 0.160 4.499 4.340 -0.001 0.000 0.194 23 R C 1.639 177.938 176.300 -0.002 0.000 0.931 23 R CA 0.770 56.853 56.100 -0.028 0.000 1.032 23 R CB -0.165 30.130 30.300 -0.010 0.000 0.980 23 R HN 0.283 nan 8.270 nan 0.000 0.497 24 V N 0.482 120.356 119.914 -0.066 0.000 2.343 24 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 24 V C 2.292 178.474 176.094 0.145 0.000 1.051 24 V CA 1.894 64.242 62.300 0.081 0.000 1.036 24 V CB -0.838 30.975 31.823 -0.018 0.000 0.654 24 V HN 0.398 nan 8.190 nan 0.000 0.451 25 A N 1.141 123.989 122.820 0.046 0.000 1.892 25 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 25 A C 2.578 180.199 177.584 0.062 0.000 1.188 25 A CA 2.773 54.825 52.037 0.026 0.000 0.631 25 A CB -1.003 17.993 19.000 -0.007 0.000 0.822 25 A HN 0.716 nan 8.150 nan 0.000 0.447 26 S N -2.093 113.653 115.700 0.076 0.000 2.447 26 S HA -0.104 4.365 4.470 -0.001 0.000 0.233 26 S C 1.703 176.402 174.600 0.164 0.000 1.006 26 S CA 1.872 60.125 58.200 0.089 0.000 0.957 26 S CB -0.806 62.435 63.200 0.069 0.000 0.773 26 S HN 0.461 nan 8.310 nan 0.000 0.507 27 T N 0.823 115.527 114.554 0.250 0.000 3.088 27 T HA 0.362 4.711 4.350 -0.001 0.000 0.259 27 T C 1.283 176.325 174.700 0.570 0.000 1.122 27 T CA 0.411 62.774 62.100 0.438 0.000 1.095 27 T CB -0.294 68.903 68.868 0.549 0.000 0.930 27 T HN 0.382 nan 8.240 nan 0.000 0.508 28 L N 0.004 121.389 121.223 0.270 0.000 2.185 28 L HA 0.310 4.650 4.340 -0.001 0.000 0.198 28 L C 2.960 179.856 176.870 0.044 0.000 1.079 28 L CA 0.776 55.625 54.840 0.015 0.000 0.780 28 L CB -0.669 41.246 42.059 -0.240 0.000 0.955 28 L HN 0.120 nan 8.230 nan 0.000 0.462 29 A N 0.217 123.042 122.820 0.008 0.000 2.093 29 A HA -0.287 4.032 4.320 -0.001 0.000 0.222 29 A C 2.296 179.890 177.584 0.017 0.000 1.162 29 A CA 2.003 54.033 52.037 -0.012 0.000 0.655 29 A CB -0.582 18.407 19.000 -0.019 0.000 0.805 29 A HN 0.354 nan 8.150 nan 0.000 0.461 30 K N -1.565 118.876 120.400 0.069 0.000 2.097 30 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 30 K C 0.480 176.961 176.600 -0.198 0.000 1.049 30 K CA 1.481 57.739 56.287 -0.048 0.000 0.933 30 K CB -0.189 32.310 32.500 -0.001 0.000 0.717 30 K HN 0.591 nan 8.250 nan 0.000 0.442 31 Y N 0.517 120.916 120.300 0.166 0.000 2.658 31 Y HA 0.205 4.754 4.550 -0.001 0.000 0.276 31 Y C 0.301 176.299 175.900 0.163 0.000 1.167 31 Y CA -0.276 57.953 58.100 0.215 0.000 1.230 31 Y CB 0.640 39.324 38.460 0.373 0.000 1.144 31 Y HN -0.036 nan 8.280 nan 0.000 0.529 32 S N -0.155 115.608 115.700 0.105 0.000 3.533 32 S HA -0.208 4.261 4.470 -0.001 0.000 0.347 32 S C 1.163 175.647 174.600 -0.193 0.000 1.101 32 S CA 0.365 58.556 58.200 -0.016 0.000 1.009 32 S CB -1.441 61.766 63.200 0.012 0.000 0.916 32 S HN 0.813 nan 8.310 nan 0.000 0.496 33 G N 0.182 108.772 108.800 -0.350 0.000 2.653 33 G HA2 0.506 4.465 3.960 -0.001 0.000 0.265 33 G HA3 0.506 4.465 3.960 -0.001 0.000 0.265 33 G C -0.293 174.208 174.900 -0.665 0.000 1.237 33 G CA 0.108 44.589 45.100 -1.032 0.000 0.946 33 G HN 0.506 nan 8.290 nan 0.000 0.522 34 E N -1.912 117.853 120.200 -0.724 0.000 2.745 34 E HA 0.222 4.571 4.350 -0.001 0.000 0.306 34 E C -1.666 174.727 176.600 -0.345 0.000 1.090 34 E CA -0.634 55.521 56.400 -0.408 0.000 0.893 34 E CB 1.540 31.055 29.700 -0.309 0.000 1.205 34 E HN 0.337 nan 8.360 nan 0.000 0.438 35 V N 5.265 125.048 119.914 -0.218 0.000 2.461 35 V HA 0.171 4.290 4.120 -0.001 0.000 0.275 35 V C 0.909 176.944 176.094 -0.099 0.000 1.047 35 V CA -0.049 62.164 62.300 -0.145 0.000 0.955 35 V CB 0.881 32.646 31.823 -0.098 0.000 0.988 35 V HN 0.598 nan 8.190 nan 0.000 0.471 36 L N 4.825 126.009 121.223 -0.065 0.000 2.731 36 L HA 0.592 4.931 4.340 -0.001 0.000 0.240 36 L C 0.057 176.914 176.870 -0.021 0.000 1.120 36 L CA 0.363 55.183 54.840 -0.033 0.000 0.913 36 L CB 0.523 42.581 42.059 -0.002 0.000 1.213 36 L HN 0.350 nan 8.230 nan 0.000 0.515 37 V N -0.922 118.980 119.914 -0.021 0.000 2.969 37 V HA 0.589 4.708 4.120 -0.001 0.000 0.304 37 V C -0.866 175.220 176.094 -0.014 0.000 1.192 37 V CA -1.001 61.289 62.300 -0.017 0.000 0.962 37 V CB 1.888 33.700 31.823 -0.018 0.000 1.045 37 V HN 0.166 nan 8.190 nan 0.000 0.428 38 K N 1.458 121.853 120.400 -0.008 0.000 2.501 38 K HA 0.860 5.180 4.320 -0.001 0.000 0.252 38 K C -0.421 176.183 176.600 0.007 0.000 0.934 38 K CA -0.679 55.610 56.287 0.003 0.000 0.797 38 K CB 2.788 35.291 32.500 0.006 0.000 1.270 38 K HN 1.259 nan 8.250 nan 0.000 0.431 39 G N 0.754 109.564 108.800 0.017 0.000 2.498 39 G HA2 0.195 4.155 3.960 -0.001 0.000 0.301 39 G HA3 0.195 4.155 3.960 -0.001 0.000 0.301 39 G C -1.095 173.826 174.900 0.035 0.000 1.577 39 G CA -0.705 44.406 45.100 0.019 0.000 0.868 39 G HN 0.367 nan 8.290 nan 0.000 0.599 40 S N -0.885 114.838 115.700 0.040 0.000 2.584 40 S HA 0.495 4.964 4.470 -0.001 0.000 0.270 40 S C 0.464 175.093 174.600 0.050 0.000 1.346 40 S CA -0.387 57.848 58.200 0.058 0.000 1.018 40 S CB 1.577 64.807 63.200 0.050 0.000 0.899 40 S HN 0.680 nan 8.310 nan 0.000 0.542 41 V N 1.911 121.871 119.914 0.077 0.000 2.435 41 V HA 0.347 4.467 4.120 -0.001 0.000 0.290 41 V C 0.158 176.277 176.094 0.043 0.000 1.030 41 V CA -0.508 61.820 62.300 0.048 0.000 0.881 41 V CB 1.509 33.391 31.823 0.099 0.000 0.983 41 V HN 0.877 nan 8.190 nan 0.000 0.445 42 E N 3.840 124.044 120.200 0.008 0.000 2.129 42 E HA 0.361 4.710 4.350 -0.001 0.000 0.268 42 E C -0.635 175.962 176.600 -0.004 0.000 0.900 42 E CA -0.808 55.600 56.400 0.013 0.000 0.755 42 E CB 1.405 31.110 29.700 0.007 0.000 1.117 42 E HN 0.645 nan 8.360 nan 0.000 0.410 43 Q N 3.934 123.743 119.800 0.015 0.000 2.289 43 Q HA 0.098 4.437 4.340 -0.001 0.000 0.273 43 Q C 0.120 176.127 176.000 0.011 0.000 1.029 43 Q CA 0.472 56.278 55.803 0.005 0.000 0.896 43 Q CB 0.958 29.718 28.738 0.037 0.000 1.182 43 Q HN 0.791 nan 8.270 nan 0.000 0.385 44 L N 2.898 124.127 121.223 0.010 0.000 2.554 44 L HA 0.278 4.617 4.340 -0.001 0.000 0.225 44 L C 0.330 177.276 176.870 0.127 0.000 1.104 44 L CA 0.006 54.871 54.840 0.041 0.000 0.866 44 L CB 0.239 42.308 42.059 0.017 0.000 1.047 44 L HN 0.700 nan 8.230 nan 0.000 0.468 45 H N -0.904 118.156 119.070 -0.017 0.000 2.988 45 H HA 0.338 4.893 4.556 -0.001 0.000 0.284 45 H C -0.492 174.840 175.328 0.008 0.000 1.284 45 H CA 0.180 56.225 56.048 -0.005 0.000 1.431 45 H CB 1.261 31.017 29.762 -0.011 0.000 1.954 45 H HN 0.099 nan 8.280 nan 0.000 0.509 46 G N 2.567 110.947 108.800 -0.700 0.000 2.829 46 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.628 46 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.628 46 G C -0.824 173.990 174.900 -0.144 0.000 1.412 46 G CA -0.000 44.824 45.100 -0.459 0.000 0.864 46 G HN 0.803 nan 8.290 nan 0.000 0.544 47 K N -1.136 119.223 120.400 -0.068 0.000 2.118 47 K HA 0.802 5.122 4.320 -0.001 0.000 0.267 47 K C -0.859 175.813 176.600 0.121 0.000 0.991 47 K CA -0.811 55.482 56.287 0.010 0.000 0.916 47 K CB 1.326 33.814 32.500 -0.019 0.000 1.041 47 K HN 1.278 nan 8.250 nan 0.000 0.455 48 F N 2.762 122.678 119.950 -0.056 0.000 2.671 48 F HA 0.254 4.780 4.527 -0.001 0.000 0.332 48 F C 0.747 176.500 175.800 -0.078 0.000 1.189 48 F CA -0.868 57.105 58.000 -0.045 0.000 0.988 48 F CB 1.846 40.840 39.000 -0.010 0.000 1.258 48 F HN 1.004 nan 8.300 nan 0.000 0.471 49 E N 3.166 122.969 120.200 -0.663 0.000 2.147 49 E HA -0.194 4.155 4.350 -0.001 0.000 0.199 49 E C 0.085 176.211 176.600 -0.791 0.000 1.005 49 E CA 1.341 57.312 56.400 -0.716 0.000 0.810 49 E CB 0.065 29.252 29.700 -0.855 0.000 0.736 49 E HN 0.560 nan 8.360 nan 0.000 0.460 50 H N -1.305 117.234 119.070 -0.885 0.000 2.570 50 H HA 0.218 4.774 4.556 -0.001 0.000 0.342 50 H C 0.889 176.202 175.328 -0.026 0.000 1.245 50 H CA -0.484 55.312 56.048 -0.420 0.000 1.318 50 H CB 1.307 30.834 29.762 -0.391 0.000 1.694 50 H HN -0.098 nan 8.280 nan 0.000 0.592 51 K N -0.059 120.477 120.400 0.227 0.000 2.242 51 K HA 0.299 4.618 4.320 -0.001 0.000 0.200 51 K C 0.456 177.195 176.600 0.232 0.000 1.050 51 K CA 0.314 56.720 56.287 0.199 0.000 0.981 51 K CB 0.678 33.253 32.500 0.124 0.000 0.795 51 K HN 0.584 nan 8.250 nan 0.000 0.477 52 A N 0.566 123.529 122.820 0.238 0.000 2.532 52 A HA 0.652 4.971 4.320 -0.001 0.000 0.290 52 A C -1.301 176.394 177.584 0.184 0.000 1.143 52 A CA -0.624 51.517 52.037 0.173 0.000 0.728 52 A CB 1.679 20.739 19.000 0.101 0.000 1.317 52 A HN -0.006 nan 8.150 nan 0.000 0.414 53 Q N 0.113 119.977 119.800 0.106 0.000 2.331 53 Q HA 0.579 4.918 4.340 -0.001 0.000 0.272 53 Q C -1.556 174.455 176.000 0.019 0.000 1.062 53 Q CA -0.624 55.221 55.803 0.070 0.000 0.806 53 Q CB 2.474 31.234 28.738 0.037 0.000 1.312 53 Q HN 0.521 nan 8.270 nan 0.000 0.431 54 V N 2.991 122.899 119.914 -0.011 0.000 2.680 54 V HA 0.571 4.691 4.120 -0.001 0.000 0.309 54 V C -0.277 175.800 176.094 -0.029 0.000 1.052 54 V CA -0.671 61.617 62.300 -0.019 0.000 0.908 54 V CB 2.172 33.986 31.823 -0.014 0.000 1.001 54 V HN 0.636 nan 8.190 nan 0.000 0.431 55 I N 5.056 125.618 120.570 -0.013 0.000 2.389 55 I HA 0.451 4.620 4.170 -0.001 0.000 0.288 55 I C -0.860 175.266 176.117 0.015 0.000 0.999 55 I CA -0.366 60.945 61.300 0.018 0.000 1.129 55 I CB 1.599 39.613 38.000 0.024 0.000 1.288 55 I HN 0.330 nan 8.210 nan 0.000 0.444 56 L N 6.208 127.453 121.223 0.037 0.000 2.307 56 L HA 0.499 4.838 4.340 -0.001 0.000 0.284 56 L C -0.086 176.750 176.870 -0.058 0.000 1.023 56 L CA -0.483 54.311 54.840 -0.077 0.000 0.810 56 L CB 1.860 43.864 42.059 -0.092 0.000 1.231 56 L HN 0.575 nan 8.230 nan 0.000 0.423 57 E N 2.409 122.415 120.200 -0.324 0.000 2.179 57 E HA 0.601 4.950 4.350 -0.001 0.000 0.275 57 E C -1.665 174.539 176.600 -0.660 0.000 0.945 57 E CA -0.492 55.665 56.400 -0.405 0.000 0.792 57 E CB 1.246 30.780 29.700 -0.277 0.000 1.125 57 E HN 0.322 nan 8.360 nan 0.000 0.397 58 F N 3.299 123.041 119.950 -0.348 0.000 2.588 58 F HA 0.337 4.864 4.527 -0.001 0.000 0.310 58 F C -1.773 173.914 175.800 -0.189 0.000 1.082 58 F CA -2.098 55.776 58.000 -0.210 0.000 0.929 58 F CB 1.960 40.883 39.000 -0.130 0.000 1.254 58 F HN 0.418 nan 8.300 nan 0.000 0.455 59 P HA -0.030 nan 4.420 nan 0.000 0.231 59 P C -0.490 176.837 177.300 0.043 0.000 1.158 59 P CA 0.899 64.014 63.100 0.026 0.000 0.763 59 P CB 0.164 31.888 31.700 0.039 0.000 0.805 60 S N -3.203 112.544 115.700 0.078 0.000 2.586 60 S HA 0.274 4.743 4.470 -0.001 0.000 0.277 60 S C 0.560 175.193 174.600 0.056 0.000 1.131 60 S CA -0.989 57.246 58.200 0.059 0.000 0.848 60 S CB 1.060 64.299 63.200 0.066 0.000 1.091 60 S HN -0.130 nan 8.310 nan 0.000 0.453 61 R N 0.865 121.388 120.500 0.038 0.000 2.159 61 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 61 R C 1.651 177.976 176.300 0.042 0.000 1.131 61 R CA 2.017 58.135 56.100 0.030 0.000 0.982 61 R CB -0.373 29.943 30.300 0.026 0.000 0.868 61 R HN 0.876 nan 8.270 nan 0.000 0.453 62 E N 0.149 120.383 120.200 0.057 0.000 2.031 62 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 62 E C 1.584 178.264 176.600 0.134 0.000 0.994 62 E CA 1.596 58.052 56.400 0.093 0.000 0.800 62 E CB 0.027 29.779 29.700 0.087 0.000 0.752 62 E HN 0.408 nan 8.360 nan 0.000 0.447 63 D N 0.088 120.566 120.400 0.131 0.000 2.117 63 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 63 D C 1.886 178.156 176.300 -0.052 0.000 0.987 63 D CA 1.146 55.267 54.000 0.202 0.000 0.829 63 D CB -0.073 40.909 40.800 0.303 0.000 0.961 63 D HN 0.164 nan 8.370 nan 0.000 0.460 64 A N 1.041 123.622 122.820 -0.397 0.000 1.841 64 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 64 A C 2.198 179.567 177.584 -0.359 0.000 1.199 64 A CA 1.577 52.958 52.037 -1.093 0.000 0.621 64 A CB -1.401 17.105 19.000 -0.824 0.000 0.835 64 A HN 0.324 nan 8.150 nan 0.000 0.445 65 Y N 1.621 121.802 120.300 -0.198 0.000 2.102 65 Y HA -0.324 4.225 4.550 -0.001 0.000 0.280 65 Y C 2.286 178.177 175.900 -0.016 0.000 1.178 65 Y CA 2.468 60.540 58.100 -0.047 0.000 1.146 65 Y CB -0.323 38.146 38.460 0.016 0.000 0.968 65 Y HN 0.369 nan 8.280 nan 0.000 0.504 66 N N -0.416 118.316 118.700 0.053 0.000 2.104 66 N HA -0.244 4.496 4.740 -0.001 0.000 0.190 66 N C 1.535 176.738 175.510 -0.512 0.000 1.024 66 N CA 1.597 54.585 53.050 -0.104 0.000 0.853 66 N CB -1.254 37.300 38.487 0.112 0.000 1.008 66 N HN 0.693 nan 8.380 nan 0.000 0.424 67 W N 1.387 122.188 121.300 -0.832 0.000 2.318 67 W HA -0.251 4.409 4.660 -0.001 0.000 0.313 67 W C 2.314 178.485 176.519 -0.580 0.000 1.221 67 W CA 1.363 58.151 57.345 -0.928 0.000 1.266 67 W CB -0.993 28.172 29.460 -0.492 0.000 1.150 67 W HN 0.144 nan 8.180 nan 0.000 0.496 68 Y N -0.021 119.722 120.300 -0.928 0.000 2.274 68 Y HA -0.208 4.341 4.550 -0.001 0.000 0.290 68 Y C 1.959 177.299 175.900 -0.934 0.000 1.145 68 Y CA 2.568 59.904 58.100 -1.273 0.000 1.203 68 Y CB -0.700 37.238 38.460 -0.871 0.000 0.984 68 Y HN 0.080 nan 8.280 nan 0.000 0.533 69 H N -0.897 117.874 119.070 -0.499 0.000 2.529 69 H HA 0.187 4.742 4.556 -0.001 0.000 0.277 69 H C 0.562 175.710 175.328 -0.300 0.000 1.004 69 H CA 0.186 56.008 56.048 -0.378 0.000 1.167 69 H CB 0.052 29.571 29.762 -0.405 0.000 1.445 69 H HN 0.112 nan 8.280 nan 0.000 0.554 70 S N -0.067 115.466 115.700 -0.279 0.000 2.545 70 S HA -0.002 4.467 4.470 -0.001 0.000 0.275 70 S C 1.348 175.907 174.600 -0.069 0.000 1.299 70 S CA -0.692 57.433 58.200 -0.125 0.000 1.048 70 S CB 2.097 65.224 63.200 -0.123 0.000 0.938 70 S HN 0.536 nan 8.310 nan 0.000 0.496 71 E N 2.118 122.315 120.200 -0.005 0.000 2.086 71 E HA -0.305 4.045 4.350 -0.001 0.000 0.205 71 E C 1.696 178.282 176.600 -0.023 0.000 1.027 71 E CA 2.170 58.560 56.400 -0.017 0.000 0.830 71 E CB -0.164 29.543 29.700 0.012 0.000 0.751 71 E HN 0.884 nan 8.360 nan 0.000 0.456 72 E N -0.146 120.076 120.200 0.038 0.000 2.058 72 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 72 E C 2.113 178.720 176.600 0.011 0.000 0.997 72 E CA 1.508 57.939 56.400 0.052 0.000 0.801 72 E CB -0.866 28.914 29.700 0.133 0.000 0.746 72 E HN 0.542 nan 8.360 nan 0.000 0.450 73 Y N 1.985 122.197 120.300 -0.146 0.000 2.263 73 Y HA -0.090 4.460 4.550 -0.001 0.000 0.292 73 Y C 2.455 178.156 175.900 -0.331 0.000 1.130 73 Y CA 1.430 59.369 58.100 -0.269 0.000 1.179 73 Y CB 0.007 38.080 38.460 -0.645 0.000 0.998 73 Y HN -0.107 nan 8.280 nan 0.000 0.532 74 Q N 0.158 119.758 119.800 -0.332 0.000 2.181 74 Q HA -0.185 4.154 4.340 -0.001 0.000 0.205 74 Q C 2.333 178.125 176.000 -0.347 0.000 0.980 74 Q CA 1.392 56.965 55.803 -0.383 0.000 0.862 74 Q CB -0.514 28.087 28.738 -0.228 0.000 0.905 74 Q HN 0.632 nan 8.270 nan 0.000 0.429 75 A N 0.193 122.861 122.820 -0.253 0.000 2.168 75 A HA -0.014 4.305 4.320 -0.001 0.000 0.215 75 A C 1.963 179.423 177.584 -0.208 0.000 1.152 75 A CA 0.390 52.317 52.037 -0.184 0.000 0.716 75 A CB -0.300 18.635 19.000 -0.108 0.000 0.794 75 A HN 0.291 nan 8.150 nan 0.000 0.465 76 L N -0.804 120.229 121.223 -0.316 0.000 2.492 76 L HA 0.024 4.363 4.340 -0.001 0.000 0.223 76 L C 2.052 178.744 176.870 -0.297 0.000 1.132 76 L CA 0.230 54.928 54.840 -0.236 0.000 0.850 76 L CB -0.434 41.511 42.059 -0.189 0.000 0.966 76 L HN 0.348 nan 8.230 nan 0.000 0.454 77 I N 0.143 120.457 120.570 -0.425 0.000 2.142 77 I HA -0.311 3.858 4.170 -0.001 0.000 0.240 77 I C 2.760 178.711 176.117 -0.276 0.000 1.078 77 I CA 1.711 62.765 61.300 -0.410 0.000 1.343 77 I CB -0.270 37.494 38.000 -0.394 0.000 1.046 77 I HN 0.341 nan 8.210 nan 0.000 0.405 78 S N -0.076 115.504 115.700 -0.199 0.000 2.365 78 S HA -0.307 4.162 4.470 -0.001 0.000 0.225 78 S C 2.111 176.632 174.600 -0.131 0.000 1.039 78 S CA 2.140 60.256 58.200 -0.140 0.000 1.033 78 S CB -1.393 61.745 63.200 -0.103 0.000 0.887 78 S HN 0.621 nan 8.310 nan 0.000 0.447 79 T N 1.142 115.624 114.554 -0.120 0.000 2.915 79 T HA -0.060 4.290 4.350 -0.001 0.000 0.269 79 T C 1.905 176.523 174.700 -0.136 0.000 1.071 79 T CA 1.116 63.167 62.100 -0.081 0.000 1.132 79 T CB -0.452 68.406 68.868 -0.016 0.000 0.878 79 T HN 0.470 nan 8.240 nan 0.000 0.479 80 R N 0.443 120.764 120.500 -0.298 0.000 2.073 80 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 80 R C 1.689 177.797 176.300 -0.320 0.000 1.134 80 R CA 2.095 57.842 56.100 -0.588 0.000 0.952 80 R CB -0.459 29.266 30.300 -0.958 0.000 0.850 80 R HN 0.372 nan 8.270 nan 0.000 0.433 81 D N 0.335 120.600 120.400 -0.225 0.000 2.264 81 D HA -0.080 4.559 4.640 -0.001 0.000 0.208 81 D C 1.804 178.053 176.300 -0.085 0.000 0.966 81 D CA 0.700 54.619 54.000 -0.135 0.000 0.864 81 D CB 0.083 40.813 40.800 -0.115 0.000 0.933 81 D HN 0.295 nan 8.370 nan 0.000 0.499 82 L N -0.068 121.106 121.223 -0.081 0.000 2.162 82 L HA 0.149 4.488 4.340 -0.001 0.000 0.205 82 L C 1.692 178.544 176.870 -0.031 0.000 1.086 82 L CA 0.349 55.161 54.840 -0.045 0.000 0.778 82 L CB -0.510 41.528 42.059 -0.036 0.000 0.928 82 L HN -0.021 nan 8.230 nan 0.000 0.446 86 S N 0.629 116.358 115.700 0.048 0.000 2.625 86 S HA 0.745 5.214 4.470 -0.001 0.000 0.271 86 S C -1.467 173.218 174.600 0.143 0.000 1.161 86 S CA -0.894 57.297 58.200 -0.015 0.000 0.820 86 S CB 2.815 66.134 63.200 0.200 0.000 1.137 86 S HN 0.452 nan 8.310 nan 0.000 0.470 87 Q N 0.512 120.397 119.800 0.142 0.000 2.323 87 Q HA 0.655 4.994 4.340 -0.001 0.000 0.271 87 Q C -1.953 174.240 176.000 0.321 0.000 1.048 87 Q CA -0.793 55.163 55.803 0.255 0.000 0.792 87 Q CB 1.474 30.339 28.738 0.213 0.000 1.280 87 Q HN 0.672 nan 8.270 nan 0.000 0.441 88 F N 1.834 121.798 119.950 0.023 0.000 2.449 88 F HA 0.362 4.888 4.527 -0.001 0.000 0.342 88 F C -0.396 175.389 175.800 -0.024 0.000 1.127 88 F CA -0.828 57.177 58.000 0.008 0.000 0.975 88 F CB 2.373 41.332 39.000 -0.068 0.000 1.146 88 F HN 0.519 nan 8.300 nan 0.000 0.444 89 Q N 3.870 123.742 119.800 0.118 0.000 2.333 89 Q HA 0.452 4.792 4.340 -0.001 0.000 0.267 89 Q C -0.976 175.079 176.000 0.091 0.000 1.012 89 Q CA -0.439 55.418 55.803 0.090 0.000 0.824 89 Q CB 2.651 31.438 28.738 0.082 0.000 1.290 89 Q HN 0.574 nan 8.270 nan 0.000 0.449 90 L N 5.206 126.476 121.223 0.079 0.000 2.275 90 L HA 0.610 4.949 4.340 -0.001 0.000 0.288 90 L C -1.025 175.904 176.870 0.097 0.000 1.046 90 L CA -0.594 54.302 54.840 0.094 0.000 0.805 90 L CB 0.517 42.625 42.059 0.082 0.000 1.193 90 L HN 0.759 nan 8.230 nan 0.000 0.426 91 I N 1.592 122.239 120.570 0.128 0.000 2.969 91 I HA 0.926 5.095 4.170 -0.001 0.000 0.307 91 I C -0.121 176.093 176.117 0.161 0.000 1.149 91 I CA -0.304 61.070 61.300 0.124 0.000 1.008 91 I CB 1.660 39.726 38.000 0.110 0.000 1.232 91 I HN 0.722 nan 8.210 nan 0.000 0.435 92 G N 0.000 108.876 108.800 0.127 0.000 5.446 92 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 92 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 92 G CA 0.000 45.178 45.100 0.129 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925