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 2h0f_1_A DATA FIRST_RESID 9 DATA SEQUENCE GKLTTHILDL TCGKPAANVK IGLKRLGESI XKEVYTNNDG RVDVPLLAGE DATA SEQUENCE ELXSGEYVXE FHAGDYFASK NXXAADQPFL TIVTVRFQLA DPDAHYHIPL DATA SEQUENCE LLSPFGYQVY RGS 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.871 174.900 -0.049 0.000 0.946 9 G CA 0.000 45.132 45.100 0.054 0.000 0.502 10 K N -0.543 119.810 120.400 -0.079 0.000 2.543 10 K HA 0.565 4.885 4.320 0.000 0.000 0.255 10 K C -2.126 174.488 176.600 0.023 0.000 0.934 10 K CA -0.826 55.378 56.287 -0.138 0.000 0.810 10 K CB 2.472 34.715 32.500 -0.428 0.000 1.315 10 K HN 0.592 nan 8.250 nan 0.000 0.433 11 L N 3.430 124.647 121.223 -0.009 0.000 2.343 11 L HA 0.537 4.877 4.340 0.000 0.000 0.278 11 L C -0.853 175.967 176.870 -0.083 0.000 0.996 11 L CA 0.175 55.021 54.840 0.009 0.000 0.831 11 L CB 1.500 43.522 42.059 -0.062 0.000 1.232 11 L HN 0.770 nan 8.230 nan 0.000 0.413 12 T N 0.570 115.050 114.554 -0.124 0.000 2.888 12 T HA 0.871 5.221 4.350 0.000 0.000 0.288 12 T C -0.223 174.381 174.700 -0.161 0.000 1.063 12 T CA -0.389 61.569 62.100 -0.238 0.000 1.010 12 T CB 1.986 70.534 68.868 -0.533 0.000 1.214 12 T HN 0.678 nan 8.240 nan 0.000 0.533 13 T N -1.211 113.273 114.554 -0.115 0.000 2.681 13 T HA 0.553 4.904 4.350 0.000 0.000 0.296 13 T C -2.174 172.566 174.700 0.066 0.000 1.157 13 T CA -0.607 61.486 62.100 -0.012 0.000 1.025 13 T CB 1.295 70.217 68.868 0.089 0.000 1.441 13 T HN 1.046 nan 8.240 nan 0.000 0.504 14 H N 0.158 119.204 119.070 -0.039 0.000 3.151 14 H HA 0.463 5.019 4.556 0.000 0.000 0.333 14 H C -1.668 173.622 175.328 -0.064 0.000 1.093 14 H CA -0.701 55.320 56.048 -0.044 0.000 1.342 14 H CB 0.916 30.650 29.762 -0.047 0.000 1.983 14 H HN 0.532 nan 8.280 nan 0.000 0.503 15 I N 5.683 126.230 120.570 -0.039 0.000 2.389 15 I HA 0.250 4.420 4.170 0.000 0.000 0.288 15 I C -0.875 175.051 176.117 -0.318 0.000 0.999 15 I CA -0.838 60.322 61.300 -0.234 0.000 1.129 15 I CB 1.618 39.496 38.000 -0.203 0.000 1.288 15 I HN 0.236 nan 8.210 nan 0.000 0.444 16 L N 5.142 126.181 121.223 -0.306 0.000 2.341 16 L HA 0.389 4.729 4.340 0.000 0.000 0.278 16 L C -0.384 176.418 176.870 -0.114 0.000 1.005 16 L CA -0.218 54.493 54.840 -0.215 0.000 0.818 16 L CB 1.779 43.723 42.059 -0.192 0.000 1.259 16 L HN 0.582 nan 8.230 nan 0.000 0.418 17 D N 3.972 124.339 120.400 -0.054 0.000 2.380 17 D HA 0.141 4.781 4.640 0.000 0.000 0.230 17 D C 1.003 177.376 176.300 0.122 0.000 1.154 17 D CA -0.222 53.825 54.000 0.079 0.000 0.859 17 D CB 0.948 41.848 40.800 0.167 0.000 1.045 17 D HN 0.443 nan 8.370 nan 0.000 0.495 18 L N 2.938 124.244 121.223 0.137 0.000 2.622 18 L HA -0.048 4.292 4.340 0.000 0.000 0.233 18 L C 1.857 178.801 176.870 0.123 0.000 1.156 18 L CA 0.431 55.334 54.840 0.106 0.000 0.866 18 L CB -0.133 41.979 42.059 0.088 0.000 0.980 18 L HN 0.354 nan 8.230 nan 0.000 0.448 19 T N -0.978 113.685 114.554 0.182 0.000 3.043 19 T HA -0.072 4.278 4.350 0.000 0.000 0.263 19 T C 1.351 176.128 174.700 0.128 0.000 1.094 19 T CA 1.179 63.377 62.100 0.162 0.000 1.127 19 T CB -0.019 68.986 68.868 0.228 0.000 0.905 19 T HN 0.679 nan 8.240 nan 0.000 0.490 20 C N -0.698 118.681 119.300 0.131 0.000 3.722 20 C HA 0.707 5.168 4.460 0.000 0.000 0.279 20 C C 1.804 176.842 174.990 0.079 0.000 1.819 20 C CA -0.529 58.549 59.018 0.100 0.000 1.744 20 C CB -0.598 27.209 27.740 0.112 0.000 3.247 20 C HN 0.518 nan 8.230 nan 0.000 0.549 21 G N 1.961 110.804 108.800 0.072 0.000 2.200 21 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 21 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 21 G C -0.007 174.922 174.900 0.048 0.000 0.993 21 G CA 0.993 46.123 45.100 0.050 0.000 0.701 21 G HN 0.623 nan 8.290 nan 0.000 0.524 22 K N 0.072 120.508 120.400 0.061 0.000 2.185 22 K HA 0.555 4.875 4.320 0.000 0.000 0.240 22 K C -2.547 174.074 176.600 0.034 0.000 0.983 22 K CA -2.266 54.055 56.287 0.057 0.000 0.873 22 K CB 1.179 33.724 32.500 0.076 0.000 1.118 22 K HN -0.048 nan 8.250 nan 0.000 0.441 23 P HA 0.115 nan 4.420 nan 0.000 0.275 23 P C -1.105 176.171 177.300 -0.041 0.000 1.228 23 P CA -0.261 62.843 63.100 0.007 0.000 0.786 23 P CB 0.595 32.350 31.700 0.092 0.000 0.927 24 A N 2.621 125.334 122.820 -0.179 0.000 2.350 24 A HA 0.556 4.877 4.320 0.000 0.000 0.293 24 A C 0.300 177.751 177.584 -0.222 0.000 1.231 24 A CA -0.231 51.548 52.037 -0.429 0.000 0.883 24 A CB -0.605 17.859 19.000 -0.893 0.000 1.133 24 A HN 0.545 nan 8.150 nan 0.000 0.533 25 A N 3.120 125.920 122.820 -0.032 0.000 2.310 25 A HA 0.599 4.919 4.320 0.000 0.000 0.299 25 A C 0.777 178.421 177.584 0.101 0.000 1.147 25 A CA -0.312 51.754 52.037 0.048 0.000 0.818 25 A CB -0.096 18.952 19.000 0.081 0.000 1.096 25 A HN 1.304 nan 8.150 nan 0.000 0.495 26 N N -0.387 118.373 118.700 0.101 0.000 2.741 26 N HA -0.144 4.596 4.740 0.000 0.000 0.250 26 N C -0.495 175.139 175.510 0.206 0.000 1.115 26 N CA 1.052 54.202 53.050 0.166 0.000 0.724 26 N CB -1.334 37.236 38.487 0.138 0.000 1.090 26 N HN 0.497 nan 8.380 nan 0.000 0.558 27 V N 0.540 120.513 119.914 0.098 0.000 2.498 27 V HA 0.159 4.279 4.120 0.000 0.000 0.279 27 V C 0.984 177.055 176.094 -0.038 0.000 1.048 27 V CA -0.486 61.846 62.300 0.053 0.000 0.967 27 V CB 1.553 33.336 31.823 -0.068 0.000 0.988 27 V HN 0.170 nan 8.190 nan 0.000 0.473 28 K N 4.799 125.108 120.400 -0.151 0.000 2.298 28 K HA 0.499 4.820 4.320 0.000 0.000 0.280 28 K C -0.944 175.546 176.600 -0.183 0.000 1.032 28 K CA -0.270 55.685 56.287 -0.553 0.000 0.958 28 K CB 0.524 32.518 32.500 -0.843 0.000 0.978 28 K HN 0.634 nan 8.250 nan 0.000 0.472 29 I N 3.552 123.950 120.570 -0.286 0.000 2.439 29 I HA 0.272 4.443 4.170 0.000 0.000 0.285 29 I C 0.323 176.305 176.117 -0.226 0.000 1.021 29 I CA -0.959 60.189 61.300 -0.254 0.000 1.091 29 I CB 1.989 39.785 38.000 -0.340 0.000 1.242 29 I HN 0.746 nan 8.210 nan 0.000 0.439 30 G N 6.868 115.571 108.800 -0.161 0.000 2.400 30 G HA2 0.581 4.541 3.960 0.000 0.000 0.301 30 G HA3 0.581 4.541 3.960 0.000 0.000 0.301 30 G C -0.998 173.813 174.900 -0.148 0.000 1.154 30 G CA -0.379 44.656 45.100 -0.107 0.000 0.852 30 G HN 0.456 nan 8.290 nan 0.000 0.511 31 L N 1.503 122.674 121.223 -0.087 0.000 2.408 31 L HA 0.802 5.142 4.340 0.000 0.000 0.268 31 L C -0.809 176.057 176.870 -0.007 0.000 0.986 31 L CA -0.825 53.988 54.840 -0.045 0.000 0.820 31 L CB 2.122 44.162 42.059 -0.032 0.000 1.303 31 L HN 0.861 nan 8.230 nan 0.000 0.411 32 K N 3.590 124.001 120.400 0.018 0.000 2.568 32 K HA 0.575 4.896 4.320 0.000 0.000 0.273 32 K C -1.506 175.076 176.600 -0.031 0.000 0.951 32 K CA -1.019 55.265 56.287 -0.006 0.000 0.854 32 K CB 2.004 34.477 32.500 -0.045 0.000 1.424 32 K HN 0.575 nan 8.250 nan 0.000 0.427 33 R N 1.576 122.002 120.500 -0.123 0.000 2.531 33 R HA 0.294 4.634 4.340 0.000 0.000 0.273 33 R C 0.092 176.219 176.300 -0.287 0.000 1.070 33 R CA -0.980 54.900 56.100 -0.366 0.000 1.112 33 R CB 0.483 30.573 30.300 -0.349 0.000 1.049 33 R HN 0.506 nan 8.270 nan 0.000 0.508 34 L N 2.122 123.132 121.223 -0.356 0.000 2.559 34 L HA -0.052 4.288 4.340 0.000 0.000 0.274 34 L C 0.983 177.752 176.870 -0.168 0.000 1.205 34 L CA 1.537 56.236 54.840 -0.235 0.000 0.907 34 L CB 0.329 42.246 42.059 -0.236 0.000 1.153 34 L HN 1.097 nan 8.230 nan 0.000 0.490 35 G N 3.019 111.746 108.800 -0.122 0.000 2.179 35 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 35 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 35 G C 0.254 175.105 174.900 -0.081 0.000 0.977 35 G CA 0.407 45.452 45.100 -0.091 0.000 0.641 35 G HN 0.656 nan 8.290 nan 0.000 0.533 36 E N -0.400 119.746 120.200 -0.090 0.000 2.469 36 E HA 0.684 5.035 4.350 0.000 0.000 0.246 36 E C -0.074 176.492 176.600 -0.057 0.000 0.969 36 E CA -0.572 55.785 56.400 -0.071 0.000 0.881 36 E CB 1.155 30.808 29.700 -0.079 0.000 1.320 36 E HN 0.131 nan 8.360 nan 0.000 0.421 37 S N 0.243 115.917 115.700 -0.044 0.000 2.693 37 S HA 0.278 4.748 4.470 0.000 0.000 0.276 37 S C 0.343 174.925 174.600 -0.030 0.000 1.192 37 S CA -0.663 57.517 58.200 -0.033 0.000 0.994 37 S CB 0.615 63.800 63.200 -0.024 0.000 1.012 37 S HN 0.271 nan 8.310 nan 0.000 0.550 41 E N 1.569 121.739 120.200 -0.051 0.000 2.294 41 E HA 0.395 4.745 4.350 0.000 0.000 0.272 41 E C -1.405 175.135 176.600 -0.099 0.000 0.896 41 E CA -0.660 55.679 56.400 -0.103 0.000 0.802 41 E CB 2.449 32.103 29.700 -0.077 0.000 1.267 41 E HN 0.203 nan 8.360 nan 0.000 0.406 42 V N 2.346 122.141 119.914 -0.200 0.000 3.074 42 V HA 0.513 4.634 4.120 0.000 0.000 0.314 42 V C -1.348 174.553 176.094 -0.321 0.000 1.117 42 V CA -0.872 61.358 62.300 -0.117 0.000 1.014 42 V CB 1.674 33.454 31.823 -0.072 0.000 1.057 42 V HN 0.554 nan 8.190 nan 0.000 0.438 43 Y N 0.283 120.563 120.300 -0.033 0.000 2.329 43 Y HA 0.466 5.016 4.550 0.000 0.000 0.328 43 Y C 0.779 176.670 175.900 -0.015 0.000 0.992 43 Y CA -0.842 57.244 58.100 -0.024 0.000 1.151 43 Y CB 1.754 40.200 38.460 -0.025 0.000 1.150 43 Y HN 0.777 nan 8.280 nan 0.000 0.450 44 T N -0.288 114.318 114.554 0.087 0.000 2.937 44 T HA 0.094 4.445 4.350 0.000 0.000 0.316 44 T C 0.497 175.239 174.700 0.069 0.000 1.079 44 T CA -0.551 61.584 62.100 0.059 0.000 1.131 44 T CB 0.505 69.394 68.868 0.036 0.000 1.000 44 T HN 0.708 nan 8.240 nan 0.000 0.549 45 N N 2.165 120.891 118.700 0.043 0.000 2.386 45 N HA 0.172 4.913 4.740 0.000 0.000 0.291 45 N C 0.894 176.425 175.510 0.036 0.000 1.309 45 N CA -0.701 52.370 53.050 0.034 0.000 0.948 45 N CB -0.111 38.385 38.487 0.015 0.000 1.083 45 N HN 0.537 nan 8.380 nan 0.000 0.527 46 N N -1.309 117.408 118.700 0.029 0.000 2.457 46 N HA -0.088 4.652 4.740 0.000 0.000 0.180 46 N C -0.019 175.516 175.510 0.041 0.000 1.050 46 N CA 0.652 53.724 53.050 0.036 0.000 0.906 46 N CB -0.274 38.230 38.487 0.029 0.000 0.968 46 N HN 0.578 nan 8.380 nan 0.000 0.445 47 D N -0.148 120.271 120.400 0.032 0.000 2.339 47 D HA 0.108 4.748 4.640 0.000 0.000 0.217 47 D C 0.785 177.150 176.300 0.109 0.000 1.050 47 D CA 0.026 54.054 54.000 0.046 0.000 0.856 47 D CB -0.121 40.667 40.800 -0.019 0.000 0.922 47 D HN 0.284 nan 8.370 nan 0.000 0.518 48 G N 1.147 110.000 108.800 0.087 0.000 2.176 48 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 48 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 48 G C 0.326 175.327 174.900 0.168 0.000 1.024 48 G CA 0.433 45.606 45.100 0.122 0.000 0.755 48 G HN 0.417 nan 8.290 nan 0.000 0.507 49 R N -1.589 118.936 120.500 0.043 0.000 2.922 49 R HA 0.807 5.148 4.340 0.000 0.000 0.256 49 R C -0.189 176.099 176.300 -0.021 0.000 1.138 49 R CA -0.489 55.596 56.100 -0.024 0.000 0.995 49 R CB 1.821 32.032 30.300 -0.148 0.000 1.226 49 R HN 0.654 nan 8.270 nan 0.000 0.481 50 V N -1.465 118.423 119.914 -0.043 0.000 2.555 50 V HA 0.344 4.464 4.120 0.000 0.000 0.302 50 V C -0.098 175.967 176.094 -0.049 0.000 1.038 50 V CA -0.689 61.591 62.300 -0.032 0.000 0.887 50 V CB 1.875 33.678 31.823 -0.034 0.000 0.991 50 V HN 0.643 nan 8.190 nan 0.000 0.434 51 D N 2.775 123.156 120.400 -0.032 0.000 2.126 51 D HA -0.100 4.541 4.640 0.000 0.000 0.190 51 D C 0.776 177.049 176.300 -0.045 0.000 1.001 51 D CA 1.974 55.952 54.000 -0.036 0.000 0.841 51 D CB -0.056 40.731 40.800 -0.021 0.000 0.949 51 D HN 0.547 nan 8.370 nan 0.000 0.446 52 V N 1.109 120.999 119.914 -0.041 0.000 2.532 52 V HA 0.290 4.410 4.120 0.000 0.000 0.295 52 V C -2.071 173.986 176.094 -0.063 0.000 1.041 52 V CA -1.886 60.386 62.300 -0.047 0.000 0.926 52 V CB 1.470 33.273 31.823 -0.033 0.000 0.992 52 V HN -0.037 nan 8.190 nan 0.000 0.457 53 P HA -0.012 nan 4.420 nan 0.000 0.266 53 P C 0.547 177.799 177.300 -0.079 0.000 1.186 53 P CA -0.086 62.955 63.100 -0.097 0.000 0.767 53 P CB 0.464 32.103 31.700 -0.102 0.000 0.820 54 L N 2.146 123.316 121.223 -0.088 0.000 2.291 54 L HA 0.081 4.421 4.340 0.000 0.000 0.214 54 L C 0.556 177.381 176.870 -0.074 0.000 1.120 54 L CA 1.614 56.408 54.840 -0.077 0.000 0.799 54 L CB -0.489 41.518 42.059 -0.085 0.000 0.925 54 L HN 0.294 nan 8.230 nan 0.000 0.446 55 L N -1.733 119.441 121.223 -0.082 0.000 2.545 55 L HA 0.723 5.064 4.340 0.000 0.000 0.258 55 L C -1.254 175.577 176.870 -0.065 0.000 0.942 55 L CA 0.008 54.800 54.840 -0.080 0.000 0.855 55 L CB 1.821 43.792 42.059 -0.145 0.000 1.374 55 L HN -0.108 nan 8.230 nan 0.000 0.411 56 A N 1.711 124.505 122.820 -0.043 0.000 2.586 56 A HA 0.769 5.089 4.320 0.000 0.000 0.291 56 A C 0.192 177.769 177.584 -0.011 0.000 1.062 56 A CA 0.012 52.026 52.037 -0.037 0.000 0.666 56 A CB 0.429 19.398 19.000 -0.052 0.000 1.281 56 A HN 1.949 nan 8.150 nan 0.000 0.421 57 G N 0.466 109.264 108.800 -0.003 0.000 2.629 57 G HA2 -0.323 3.638 3.960 0.000 0.000 0.335 57 G HA3 -0.323 3.638 3.960 0.000 0.000 0.335 57 G C 0.893 175.806 174.900 0.021 0.000 1.347 57 G CA 1.284 46.391 45.100 0.012 0.000 0.979 57 G HN 1.191 nan 8.290 nan 0.000 0.534 58 E N 0.051 120.263 120.200 0.021 0.000 2.095 58 E HA -0.282 4.068 4.350 0.000 0.000 0.212 58 E C 2.432 179.053 176.600 0.035 0.000 1.044 58 E CA 2.023 58.439 56.400 0.026 0.000 0.857 58 E CB -0.284 29.428 29.700 0.020 0.000 0.764 58 E HN 0.697 nan 8.360 nan 0.000 0.462 59 E N 0.563 120.780 120.200 0.029 0.000 2.086 59 E HA -0.217 4.134 4.350 0.000 0.000 0.205 59 E C 1.457 178.095 176.600 0.063 0.000 1.027 59 E CA 0.682 57.105 56.400 0.039 0.000 0.830 59 E CB -0.279 29.432 29.700 0.019 0.000 0.751 59 E HN 0.230 nan 8.360 nan 0.000 0.456 63 G N 1.809 110.659 108.800 0.084 0.000 2.352 63 G HA2 0.381 4.341 3.960 0.000 0.000 0.283 63 G HA3 0.381 4.341 3.960 0.000 0.000 0.283 63 G C -2.136 172.702 174.900 -0.102 0.000 1.308 63 G CA -0.817 44.248 45.100 -0.058 0.000 0.892 63 G HN 0.820 nan 8.290 nan 0.000 0.504 64 E N -0.207 119.816 120.200 -0.296 0.000 2.175 64 E HA 0.599 4.949 4.350 0.000 0.000 0.278 64 E C -1.206 175.025 176.600 -0.614 0.000 0.969 64 E CA -0.324 55.874 56.400 -0.336 0.000 0.796 64 E CB 1.621 31.173 29.700 -0.248 0.000 1.104 64 E HN 0.389 nan 8.360 nan 0.000 0.395 65 Y N 0.396 120.291 120.300 -0.675 0.000 2.662 65 Y HA 0.597 5.147 4.550 0.000 0.000 0.335 65 Y C 0.123 175.592 175.900 -0.719 0.000 1.066 65 Y CA -0.810 56.899 58.100 -0.651 0.000 1.116 65 Y CB 1.327 39.411 38.460 -0.626 0.000 1.308 65 Y HN 0.206 nan 8.280 nan 0.000 0.502 69 F N 2.056 121.868 119.950 -0.230 0.000 2.438 69 F HA 0.160 4.687 4.527 0.000 0.000 0.356 69 F C 1.368 177.002 175.800 -0.276 0.000 1.099 69 F CA -0.129 57.757 58.000 -0.190 0.000 1.185 69 F CB 0.525 39.409 39.000 -0.194 0.000 1.115 69 F HN 0.367 nan 8.300 nan 0.000 0.526 70 H N 4.295 123.383 119.070 0.029 0.000 2.745 70 H HA 0.243 4.799 4.556 0.000 0.000 0.235 70 H C 0.997 176.351 175.328 0.044 0.000 1.815 70 H CA 0.085 56.141 56.048 0.013 0.000 1.321 70 H CB 0.380 30.129 29.762 -0.021 0.000 1.716 70 H HN 0.876 nan 8.280 nan 0.000 0.546 71 A N 2.088 124.960 122.820 0.087 0.000 1.877 71 A HA -0.125 4.196 4.320 0.000 0.000 0.216 71 A C 2.615 180.327 177.584 0.213 0.000 1.186 71 A CA 1.455 53.554 52.037 0.104 0.000 0.620 71 A CB -0.873 18.201 19.000 0.123 0.000 0.822 71 A HN 0.646 nan 8.150 nan 0.000 0.443 72 G N 0.149 109.059 108.800 0.183 0.000 2.529 72 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 72 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 72 G C 1.174 176.175 174.900 0.169 0.000 1.177 72 G CA 1.389 46.598 45.100 0.182 0.000 0.773 72 G HN 0.488 nan 8.290 nan 0.000 0.573 73 D N -0.579 119.912 120.400 0.151 0.000 2.117 73 D HA -0.130 4.510 4.640 0.000 0.000 0.197 73 D C 1.992 178.347 176.300 0.091 0.000 0.987 73 D CA 1.174 55.244 54.000 0.118 0.000 0.829 73 D CB -0.446 40.427 40.800 0.121 0.000 0.961 73 D HN 0.430 nan 8.370 nan 0.000 0.460 74 Y N 0.822 121.112 120.300 -0.016 0.000 2.097 74 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 74 Y C 2.084 177.915 175.900 -0.116 0.000 1.152 74 Y CA 1.504 59.533 58.100 -0.118 0.000 1.136 74 Y CB -0.657 37.641 38.460 -0.270 0.000 0.975 74 Y HN -0.176 nan 8.280 nan 0.000 0.498 75 F N 0.236 120.075 119.950 -0.184 0.000 2.186 75 F HA -0.081 4.447 4.527 0.000 0.000 0.299 75 F C 2.642 178.332 175.800 -0.185 0.000 1.090 75 F CA 1.107 58.950 58.000 -0.261 0.000 1.307 75 F CB -1.313 37.662 39.000 -0.041 0.000 1.019 75 F HN 0.193 nan 8.300 nan 0.000 0.489 76 A N 0.191 123.059 122.820 0.079 0.000 1.892 76 A HA -0.264 4.057 4.320 0.000 0.000 0.218 76 A C 2.422 180.000 177.584 -0.011 0.000 1.188 76 A CA 2.540 54.604 52.037 0.045 0.000 0.631 76 A CB -1.334 17.698 19.000 0.054 0.000 0.822 76 A HN 0.421 nan 8.150 nan 0.000 0.447 77 S N -0.456 115.207 115.700 -0.060 0.000 2.399 77 S HA -0.109 4.362 4.470 0.000 0.000 0.231 77 S C 1.531 176.074 174.600 -0.095 0.000 1.022 77 S CA 1.318 59.477 58.200 -0.069 0.000 0.983 77 S CB -0.246 62.912 63.200 -0.070 0.000 0.803 77 S HN 0.492 nan 8.310 nan 0.000 0.480 78 K N 1.495 121.792 120.400 -0.172 0.000 2.487 78 K HA 0.303 4.623 4.320 0.000 0.000 0.192 78 K C 0.064 176.644 176.600 -0.033 0.000 1.027 78 K CA 0.073 56.281 56.287 -0.132 0.000 1.054 78 K CB -0.245 32.110 32.500 -0.241 0.000 0.824 78 K HN 0.423 nan 8.250 nan 0.000 0.510 83 A N -0.579 122.275 122.820 0.056 0.000 3.005 83 A HA 0.616 4.936 4.320 0.000 0.000 0.282 83 A C -0.114 177.502 177.584 0.053 0.000 1.218 83 A CA 0.643 52.715 52.037 0.057 0.000 0.703 83 A CB -0.377 18.666 19.000 0.070 0.000 1.387 83 A HN -0.026 nan 8.150 nan 0.000 0.592 84 D N -0.388 120.041 120.400 0.050 0.000 2.162 84 D HA 0.010 4.650 4.640 0.000 0.000 0.203 84 D C 0.097 176.426 176.300 0.048 0.000 0.967 84 D CA 1.241 55.268 54.000 0.044 0.000 0.840 84 D CB 0.293 41.116 40.800 0.039 0.000 0.972 84 D HN 0.438 nan 8.370 nan 0.000 0.482 85 Q N 0.980 120.814 119.800 0.056 0.000 2.907 85 Q HA 0.256 4.597 4.340 0.000 0.000 0.262 85 Q C -2.474 173.572 176.000 0.076 0.000 0.997 85 Q CA -1.449 54.390 55.803 0.060 0.000 0.797 85 Q CB 2.010 30.785 28.738 0.061 0.000 1.228 85 Q HN 0.017 nan 8.270 nan 0.000 0.466 86 P HA -0.051 nan 4.420 nan 0.000 0.267 86 P C 0.187 177.529 177.300 0.070 0.000 1.200 86 P CA -0.162 62.969 63.100 0.051 0.000 0.772 86 P CB 0.531 32.253 31.700 0.037 0.000 0.855 87 F N 2.771 122.630 119.950 -0.151 0.000 2.046 87 F HA -0.049 4.478 4.527 0.000 0.000 0.297 87 F C 0.589 176.332 175.800 -0.095 0.000 1.123 87 F CA 1.430 59.350 58.000 -0.132 0.000 1.199 87 F CB -0.259 38.551 39.000 -0.318 0.000 0.972 87 F HN 0.112 nan 8.300 nan 0.000 0.474 88 L N 1.125 122.245 121.223 -0.172 0.000 2.275 88 L HA 0.248 4.588 4.340 0.000 0.000 0.288 88 L C 1.063 177.898 176.870 -0.058 0.000 1.046 88 L CA 0.164 54.893 54.840 -0.186 0.000 0.805 88 L CB 1.421 43.443 42.059 -0.062 0.000 1.193 88 L HN 0.244 nan 8.230 nan 0.000 0.426 89 T N -0.041 114.467 114.554 -0.077 0.000 3.391 89 T HA 0.349 4.699 4.350 0.000 0.000 0.233 89 T C 0.602 175.276 174.700 -0.044 0.000 0.960 89 T CA 0.031 62.117 62.100 -0.023 0.000 1.342 89 T CB 0.290 69.140 68.868 -0.030 0.000 1.124 89 T HN 0.268 nan 8.240 nan 0.000 0.396 90 I N 2.826 123.331 120.570 -0.110 0.000 2.420 90 I HA 0.414 4.585 4.170 0.000 0.000 0.282 90 I C -0.904 175.115 176.117 -0.163 0.000 1.019 90 I CA -1.062 60.119 61.300 -0.198 0.000 1.130 90 I CB 2.179 40.010 38.000 -0.281 0.000 1.262 90 I HN 0.078 nan 8.210 nan 0.000 0.454 91 V N 5.431 125.253 119.914 -0.155 0.000 2.446 91 V HA 0.038 4.158 4.120 0.000 0.000 0.276 91 V C 0.721 176.780 176.094 -0.058 0.000 1.030 91 V CA 0.480 62.651 62.300 -0.215 0.000 1.033 91 V CB 0.998 32.535 31.823 -0.477 0.000 0.993 91 V HN 0.683 nan 8.190 nan 0.000 0.477 92 T N 5.507 120.040 114.554 -0.035 0.000 2.799 92 T HA 0.561 4.911 4.350 0.000 0.000 0.286 92 T C -0.571 174.204 174.700 0.125 0.000 0.973 92 T CA -0.323 61.795 62.100 0.030 0.000 1.035 92 T CB 0.939 69.804 68.868 -0.004 0.000 0.932 92 T HN 0.381 nan 8.240 nan 0.000 0.469 93 V N 6.641 126.669 119.914 0.190 0.000 2.419 93 V HA 0.483 4.603 4.120 0.000 0.000 0.287 93 V C 0.224 176.509 176.094 0.319 0.000 1.017 93 V CA -0.961 61.511 62.300 0.287 0.000 0.844 93 V CB 1.317 33.387 31.823 0.412 0.000 1.011 93 V HN 0.760 nan 8.190 nan 0.000 0.429 94 R N 4.457 125.088 120.500 0.217 0.000 2.457 94 R HA 0.801 5.141 4.340 0.000 0.000 0.284 94 R C -1.287 175.144 176.300 0.219 0.000 1.024 94 R CA -0.200 55.948 56.100 0.080 0.000 1.025 94 R CB 1.478 31.782 30.300 0.007 0.000 1.063 94 R HN 0.667 nan 8.270 nan 0.000 0.493 95 F N -0.811 119.169 119.950 0.050 0.000 2.770 95 F HA 0.270 4.797 4.527 0.000 0.000 0.313 95 F C -1.665 174.153 175.800 0.030 0.000 1.154 95 F CA -1.143 56.878 58.000 0.035 0.000 0.923 95 F CB 1.228 40.242 39.000 0.023 0.000 1.301 95 F HN 0.403 nan 8.300 nan 0.000 0.449 96 Q N 2.111 121.992 119.800 0.136 0.000 2.331 96 Q HA 0.649 4.989 4.340 0.000 0.000 0.267 96 Q C -1.865 174.165 176.000 0.050 0.000 1.006 96 Q CA -0.815 55.014 55.803 0.042 0.000 0.818 96 Q CB 1.887 30.640 28.738 0.026 0.000 1.276 96 Q HN 0.881 nan 8.270 nan 0.000 0.450 97 L N 4.032 125.258 121.223 0.004 0.000 2.259 97 L HA 0.398 4.738 4.340 0.000 0.000 0.288 97 L C 0.742 177.614 176.870 0.003 0.000 1.051 97 L CA -0.376 54.327 54.840 -0.229 0.000 0.824 97 L CB 0.994 42.879 42.059 -0.291 0.000 1.206 97 L HN 0.876 nan 8.230 nan 0.000 0.429 98 A N 2.732 125.613 122.820 0.101 0.000 1.826 98 A HA -0.106 4.214 4.320 0.000 0.000 0.214 98 A C 0.851 178.545 177.584 0.183 0.000 1.212 98 A CA 0.843 52.970 52.037 0.149 0.000 0.605 98 A CB -0.136 18.960 19.000 0.160 0.000 0.861 98 A HN 0.665 nan 8.150 nan 0.000 0.447 99 D N -0.614 119.950 120.400 0.272 0.000 2.312 99 D HA 0.330 4.970 4.640 0.000 0.000 0.252 99 D C -2.111 174.345 176.300 0.261 0.000 1.150 99 D CA -2.031 52.096 54.000 0.212 0.000 0.870 99 D CB 1.306 42.197 40.800 0.152 0.000 1.153 99 D HN -0.034 nan 8.370 nan 0.000 0.457 100 P HA 0.069 nan 4.420 nan 0.000 0.231 100 P C 0.034 177.417 177.300 0.139 0.000 1.168 100 P CA 0.524 63.719 63.100 0.159 0.000 0.779 100 P CB 0.431 32.196 31.700 0.108 0.000 0.844 101 D N -1.068 119.401 120.400 0.115 0.000 2.363 101 D HA 0.191 4.831 4.640 0.000 0.000 0.214 101 D C 0.748 177.106 176.300 0.096 0.000 1.093 101 D CA 0.112 54.166 54.000 0.091 0.000 0.837 101 D CB 0.500 41.337 40.800 0.063 0.000 0.948 101 D HN 0.099 nan 8.370 nan 0.000 0.507 102 A N 0.387 123.251 122.820 0.073 0.000 2.256 102 A HA 0.452 4.772 4.320 0.000 0.000 0.318 102 A C -0.555 177.011 177.584 -0.029 0.000 1.103 102 A CA -0.446 51.558 52.037 -0.056 0.000 0.860 102 A CB 0.592 19.412 19.000 -0.300 0.000 1.182 102 A HN 0.034 nan 8.150 nan 0.000 0.501 103 H N -0.517 118.337 119.070 -0.360 0.000 2.517 103 H HA 0.503 5.059 4.556 0.000 0.000 0.317 103 H C -1.627 173.425 175.328 -0.460 0.000 1.080 103 H CA 0.090 55.981 56.048 -0.262 0.000 1.301 103 H CB 0.484 30.083 29.762 -0.272 0.000 1.425 103 H HN 0.485 nan 8.280 nan 0.000 0.471 104 Y N 2.159 122.532 120.300 0.121 0.000 2.338 104 Y HA 0.261 4.812 4.550 0.000 0.000 0.328 104 Y C 0.003 176.033 175.900 0.217 0.000 0.965 104 Y CA -0.543 57.594 58.100 0.061 0.000 1.208 104 Y CB 0.797 39.253 38.460 -0.006 0.000 1.132 104 Y HN 0.672 nan 8.280 nan 0.000 0.469 105 H N 5.060 124.135 119.070 0.008 0.000 2.638 105 H HA 0.483 5.040 4.556 0.000 0.000 0.303 105 H C -0.704 174.522 175.328 -0.169 0.000 1.034 105 H CA -0.670 55.337 56.048 -0.069 0.000 1.225 105 H CB 1.278 31.011 29.762 -0.049 0.000 1.394 105 H HN 0.539 nan 8.280 nan 0.000 0.477 106 I N 5.615 126.117 120.570 -0.114 0.000 2.442 106 I HA 0.226 4.396 4.170 0.000 0.000 0.279 106 I C -2.528 173.436 176.117 -0.254 0.000 1.081 106 I CA -1.958 59.186 61.300 -0.260 0.000 1.197 106 I CB 0.616 38.410 38.000 -0.342 0.000 1.394 106 I HN 0.268 nan 8.210 nan 0.000 0.488 107 P HA 0.273 nan 4.420 nan 0.000 0.275 107 P C -0.971 176.182 177.300 -0.244 0.000 1.266 107 P CA -0.504 62.416 63.100 -0.299 0.000 0.793 107 P CB 0.912 32.421 31.700 -0.318 0.000 1.074 108 L N 0.834 121.933 121.223 -0.207 0.000 2.441 108 L HA 0.389 4.729 4.340 0.000 0.000 0.270 108 L C -1.482 175.306 176.870 -0.136 0.000 0.973 108 L CA -0.240 54.441 54.840 -0.266 0.000 0.842 108 L CB 0.741 42.321 42.059 -0.797 0.000 1.239 108 L HN 0.149 nan 8.230 nan 0.000 0.406 109 L N 5.690 126.928 121.223 0.024 0.000 2.265 109 L HA 0.483 4.823 4.340 0.000 0.000 0.288 109 L C -0.698 176.210 176.870 0.063 0.000 1.058 109 L CA -0.495 54.361 54.840 0.026 0.000 0.809 109 L CB 1.372 43.458 42.059 0.044 0.000 1.179 109 L HN 0.523 nan 8.230 nan 0.000 0.429 110 L N 3.043 124.298 121.223 0.053 0.000 2.365 110 L HA 0.675 5.015 4.340 0.000 0.000 0.273 110 L C -0.451 176.622 176.870 0.338 0.000 1.000 110 L CA 0.309 55.248 54.840 0.165 0.000 0.819 110 L CB 2.173 44.252 42.059 0.034 0.000 1.284 110 L HN 0.503 nan 8.230 nan 0.000 0.418 111 S N 3.731 119.656 115.700 0.374 0.000 2.588 111 S HA 0.531 5.001 4.470 0.000 0.000 0.275 111 S C -2.295 172.308 174.600 0.005 0.000 1.130 111 S CA -0.832 57.525 58.200 0.262 0.000 0.855 111 S CB 2.121 65.424 63.200 0.170 0.000 1.116 111 S HN 0.529 nan 8.310 nan 0.000 0.472 112 P HA -0.053 nan 4.420 nan 0.000 0.217 112 P C 0.089 177.083 177.300 -0.509 0.000 1.151 112 P CA 1.531 64.177 63.100 -0.757 0.000 0.849 112 P CB 0.081 31.459 31.700 -0.537 0.000 0.787 113 F N -1.852 118.112 119.950 0.023 0.000 2.805 113 F HA 0.543 5.070 4.527 0.000 0.000 0.317 113 F C 0.997 176.915 175.800 0.197 0.000 1.146 113 F CA -0.134 57.946 58.000 0.134 0.000 1.265 113 F CB 0.831 39.775 39.000 -0.094 0.000 0.992 113 F HN -0.173 nan 8.300 nan 0.000 0.511 114 G N 0.094 109.092 108.800 0.330 0.000 2.355 114 G HA2 0.463 4.423 3.960 0.000 0.000 0.296 114 G HA3 0.463 4.423 3.960 0.000 0.000 0.296 114 G C -2.206 172.862 174.900 0.281 0.000 1.507 114 G CA -0.758 44.481 45.100 0.233 0.000 0.823 114 G HN 0.080 nan 8.290 nan 0.000 0.569 115 Y N -1.894 118.457 120.300 0.085 0.000 2.641 115 Y HA 0.823 5.373 4.550 0.000 0.000 0.333 115 Y C -0.991 174.928 175.900 0.031 0.000 1.174 115 Y CA -1.469 56.659 58.100 0.046 0.000 1.057 115 Y CB 1.697 40.168 38.460 0.020 0.000 1.322 115 Y HN 0.722 nan 8.280 nan 0.000 0.457 116 Q N 1.456 121.371 119.800 0.192 0.000 2.316 116 Q HA 0.767 5.107 4.340 0.000 0.000 0.264 116 Q C -2.120 174.032 176.000 0.253 0.000 0.987 116 Q CA -0.796 55.086 55.803 0.132 0.000 0.852 116 Q CB 2.223 30.990 28.738 0.049 0.000 1.287 116 Q HN 0.735 nan 8.270 nan 0.000 0.448 117 V N 6.070 126.132 119.914 0.246 0.000 2.444 117 V HA 0.620 4.741 4.120 0.000 0.000 0.294 117 V C -1.194 175.067 176.094 0.278 0.000 1.022 117 V CA -0.616 61.822 62.300 0.229 0.000 0.850 117 V CB 0.660 32.608 31.823 0.207 0.000 0.992 117 V HN 0.784 nan 8.190 nan 0.000 0.426 118 Y N 2.259 122.568 120.300 0.016 0.000 2.625 118 Y HA 0.735 5.286 4.550 0.000 0.000 0.338 118 Y C -0.580 175.332 175.900 0.020 0.000 1.123 118 Y CA -2.121 55.991 58.100 0.021 0.000 1.046 118 Y CB 1.493 39.964 38.460 0.018 0.000 1.299 118 Y HN 0.533 nan 8.280 nan 0.000 0.464 119 R N 1.853 122.371 120.500 0.030 0.000 2.287 119 R HA 0.596 4.936 4.340 0.000 0.000 0.327 119 R C 0.085 176.393 176.300 0.013 0.000 1.109 119 R CA -0.051 56.028 56.100 -0.036 0.000 1.013 119 R CB -0.066 30.268 30.300 0.057 0.000 1.126 119 R HN 1.074 nan 8.270 nan 0.000 0.503 120 G N 0.987 109.692 108.800 -0.157 0.000 2.509 120 G HA2 0.172 4.132 3.960 0.000 0.000 0.269 120 G HA3 0.172 4.132 3.960 0.000 0.000 0.269 120 G C -0.723 174.199 174.900 0.037 0.000 1.416 120 G CA -0.555 44.575 45.100 0.050 0.000 1.052 120 G HN 0.540 nan 8.290 nan 0.000 0.542 121 S N 0.000 115.746 115.700 0.076 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.203 58.200 0.006 0.000 1.107 121 S CB 0.000 63.214 63.200 0.023 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517