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 3cpq_1_B DATA FIRST_RESID 7 DATA SEQUENCE MDVNKAIRTA VDTGKVILGS KRTIKFVKHG EGKLVVLAGN IPKDLEEDVK DATA SEQUENCE YYAKLSNIPV YQHKITSLEL GAVCGKPFPV AALLVLDEGL SNIMELVEKK DATA SEQUENCE E 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.308 176.300 0.013 0.000 1.140 7 M CA 0.000 55.320 55.300 0.034 0.000 0.988 7 M CB 0.000 32.613 32.600 0.021 0.000 1.302 8 D N 0.980 121.377 120.400 -0.005 0.000 2.097 8 D HA -0.072 4.568 4.640 0.000 0.000 0.197 8 D C 1.790 178.060 176.300 -0.050 0.000 0.984 8 D CA 1.570 55.553 54.000 -0.028 0.000 0.826 8 D CB 0.265 41.043 40.800 -0.037 0.000 0.973 8 D HN 0.098 nan 8.370 nan 0.000 0.460 9 V N 1.141 121.009 119.914 -0.076 0.000 2.343 9 V HA -0.238 3.882 4.120 0.000 0.000 0.247 9 V C 1.932 177.999 176.094 -0.044 0.000 1.051 9 V CA 1.526 63.742 62.300 -0.140 0.000 1.036 9 V CB -0.528 31.128 31.823 -0.278 0.000 0.654 9 V HN 0.267 nan 8.190 nan 0.000 0.451 10 N N 0.303 119.029 118.700 0.044 0.000 2.166 10 N HA -0.183 4.557 4.740 0.000 0.000 0.186 10 N C 1.841 177.364 175.510 0.021 0.000 1.019 10 N CA 1.510 54.606 53.050 0.077 0.000 0.856 10 N CB -0.347 38.199 38.487 0.098 0.000 0.993 10 N HN 0.559 nan 8.380 nan 0.000 0.426 11 K N 0.963 121.365 120.400 0.002 0.000 2.057 11 K HA 0.012 4.332 4.320 0.000 0.000 0.206 11 K C 1.909 178.497 176.600 -0.020 0.000 1.050 11 K CA 1.179 57.460 56.287 -0.010 0.000 0.935 11 K CB -0.057 32.435 32.500 -0.013 0.000 0.715 11 K HN 0.073 nan 8.250 nan 0.000 0.439 12 A N 1.286 124.085 122.820 -0.035 0.000 1.933 12 A HA -0.100 4.221 4.320 0.000 0.000 0.218 12 A C 2.062 179.622 177.584 -0.039 0.000 1.175 12 A CA 1.316 53.324 52.037 -0.047 0.000 0.628 12 A CB -0.496 18.457 19.000 -0.078 0.000 0.814 12 A HN 0.354 nan 8.150 nan 0.000 0.444 13 I N -1.156 119.397 120.570 -0.028 0.000 2.202 13 I HA -0.220 3.950 4.170 0.000 0.000 0.242 13 I C 2.674 178.785 176.117 -0.010 0.000 1.091 13 I CA 1.604 62.897 61.300 -0.011 0.000 1.368 13 I CB -0.233 37.782 38.000 0.026 0.000 1.058 13 I HN 0.264 nan 8.210 nan 0.000 0.410 14 R N 1.087 121.581 120.500 -0.010 0.000 2.081 14 R HA -0.130 4.210 4.340 0.000 0.000 0.235 14 R C 2.162 178.452 176.300 -0.018 0.000 1.131 14 R CA 2.122 58.213 56.100 -0.016 0.000 0.960 14 R CB -1.125 29.166 30.300 -0.016 0.000 0.856 14 R HN 0.226 nan 8.270 nan 0.000 0.436 15 T N 0.308 114.851 114.554 -0.019 0.000 2.746 15 T HA -0.107 4.243 4.350 0.000 0.000 0.267 15 T C 1.761 176.449 174.700 -0.020 0.000 1.039 15 T CA 1.526 63.614 62.100 -0.019 0.000 1.142 15 T CB -0.480 68.375 68.868 -0.021 0.000 0.866 15 T HN 0.426 nan 8.240 nan 0.000 0.444 16 A N 0.883 123.690 122.820 -0.022 0.000 1.898 16 A HA -0.023 4.297 4.320 0.000 0.000 0.216 16 A C 2.581 180.153 177.584 -0.020 0.000 1.181 16 A CA 1.220 53.244 52.037 -0.022 0.000 0.620 16 A CB -0.933 18.052 19.000 -0.025 0.000 0.819 16 A HN 0.357 nan 8.150 nan 0.000 0.442 17 V N 0.615 120.517 119.914 -0.019 0.000 2.343 17 V HA -0.211 3.909 4.120 0.000 0.000 0.247 17 V C 1.977 178.061 176.094 -0.016 0.000 1.051 17 V CA 2.295 64.584 62.300 -0.018 0.000 1.036 17 V CB -0.660 31.152 31.823 -0.018 0.000 0.654 17 V HN 0.510 nan 8.190 nan 0.000 0.451 18 D N -0.198 120.192 120.400 -0.016 0.000 2.249 18 D HA -0.059 4.581 4.640 0.000 0.000 0.205 18 D C 2.204 178.497 176.300 -0.012 0.000 0.962 18 D CA 1.740 55.731 54.000 -0.014 0.000 0.860 18 D CB 0.036 40.827 40.800 -0.015 0.000 0.955 18 D HN 0.643 nan 8.370 nan 0.000 0.505 19 T N -3.085 111.461 114.554 -0.013 0.000 2.985 19 T HA 0.353 4.703 4.350 0.000 0.000 0.254 19 T C 1.143 175.835 174.700 -0.012 0.000 1.021 19 T CA 0.268 62.361 62.100 -0.012 0.000 0.957 19 T CB 0.866 69.726 68.868 -0.012 0.000 1.047 19 T HN 0.039 nan 8.240 nan 0.000 0.511 20 G N 0.841 109.632 108.800 -0.015 0.000 3.247 20 G HA2 0.620 4.581 3.960 0.000 0.000 0.163 20 G HA3 0.620 4.581 3.960 0.000 0.000 0.163 20 G C -1.275 173.613 174.900 -0.019 0.000 1.206 20 G CA -0.726 44.364 45.100 -0.016 0.000 0.918 20 G HN 0.381 nan 8.290 nan 0.000 0.625 21 K N -0.178 120.206 120.400 -0.027 0.000 2.637 21 K HA 0.581 4.901 4.320 0.000 0.000 0.248 21 K C -1.654 174.909 176.600 -0.061 0.000 0.971 21 K CA -0.414 55.850 56.287 -0.039 0.000 0.858 21 K CB 1.506 33.985 32.500 -0.036 0.000 1.170 21 K HN 0.265 nan 8.250 nan 0.000 0.443 22 V N 5.490 125.364 119.914 -0.066 0.000 2.531 22 V HA 0.501 4.621 4.120 0.000 0.000 0.301 22 V C -0.367 175.660 176.094 -0.112 0.000 1.034 22 V CA -0.949 61.303 62.300 -0.079 0.000 0.865 22 V CB 1.663 33.462 31.823 -0.040 0.000 0.995 22 V HN 0.650 nan 8.190 nan 0.000 0.424 23 I N 5.769 126.227 120.570 -0.188 0.000 2.371 23 I HA 0.370 4.540 4.170 0.000 0.000 0.290 23 I C -0.053 176.004 176.117 -0.101 0.000 1.028 23 I CA -0.035 61.119 61.300 -0.243 0.000 1.345 23 I CB 1.182 38.858 38.000 -0.541 0.000 1.407 23 I HN 0.404 nan 8.210 nan 0.000 0.501 24 L N 5.404 126.609 121.223 -0.030 0.000 2.317 24 L HA 0.839 5.179 4.340 0.000 0.000 0.281 24 L C 0.408 177.308 176.870 0.051 0.000 1.024 24 L CA -0.536 54.335 54.840 0.052 0.000 0.810 24 L CB 1.652 43.804 42.059 0.156 0.000 1.240 24 L HN 0.824 nan 8.230 nan 0.000 0.427 25 G N 0.864 109.705 108.800 0.068 0.000 2.742 25 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 25 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 25 G C 0.311 175.246 174.900 0.058 0.000 1.220 25 G CA -0.170 44.963 45.100 0.056 0.000 0.783 25 G HN 0.752 nan 8.290 nan 0.000 0.646 26 S N 0.857 116.593 115.700 0.060 0.000 2.368 26 S HA -0.073 4.397 4.470 0.000 0.000 0.224 26 S C 2.146 176.792 174.600 0.077 0.000 1.029 26 S CA 1.710 59.951 58.200 0.069 0.000 0.988 26 S CB -0.119 63.119 63.200 0.063 0.000 0.838 26 S HN 0.668 nan 8.310 nan 0.000 0.462 27 K N 1.461 121.899 120.400 0.063 0.000 2.026 27 K HA 0.078 4.398 4.320 0.000 0.000 0.208 27 K C 2.444 179.100 176.600 0.093 0.000 1.048 27 K CA 1.035 57.362 56.287 0.066 0.000 0.929 27 K CB -0.492 32.035 32.500 0.044 0.000 0.713 27 K HN 0.335 nan 8.250 nan 0.000 0.439 28 R N 0.433 120.994 120.500 0.102 0.000 2.073 28 R HA -0.039 4.301 4.340 0.000 0.000 0.234 28 R C 2.392 178.837 176.300 0.241 0.000 1.134 28 R CA 1.341 57.549 56.100 0.180 0.000 0.952 28 R CB -1.111 29.263 30.300 0.123 0.000 0.850 28 R HN 0.263 nan 8.270 nan 0.000 0.433 29 T N 2.040 116.675 114.554 0.135 0.000 2.684 29 T HA -0.107 4.243 4.350 0.000 0.000 0.267 29 T C 2.053 176.858 174.700 0.175 0.000 1.036 29 T CA 1.400 63.578 62.100 0.129 0.000 1.148 29 T CB -0.227 68.694 68.868 0.088 0.000 0.863 29 T HN 0.162 nan 8.240 nan 0.000 0.436 30 I N 0.752 121.409 120.570 0.144 0.000 2.208 30 I HA -0.199 3.971 4.170 0.000 0.000 0.245 30 I C 2.648 178.799 176.117 0.057 0.000 1.097 30 I CA 1.344 62.715 61.300 0.119 0.000 1.363 30 I CB -0.356 37.715 38.000 0.118 0.000 1.051 30 I HN 0.223 nan 8.210 nan 0.000 0.413 31 K N 1.012 121.475 120.400 0.103 0.000 2.032 31 K HA -0.208 4.113 4.320 0.000 0.000 0.209 31 K C 2.197 178.872 176.600 0.125 0.000 1.048 31 K CA 1.828 58.165 56.287 0.084 0.000 0.927 31 K CB -0.187 32.348 32.500 0.058 0.000 0.712 31 K HN 0.056 nan 8.250 nan 0.000 0.441 32 F N 0.764 120.737 119.950 0.038 0.000 2.102 32 F HA -0.189 4.338 4.527 0.000 0.000 0.298 32 F C 2.308 178.147 175.800 0.065 0.000 1.105 32 F CA 1.000 59.021 58.000 0.034 0.000 1.239 32 F CB -0.515 38.489 39.000 0.007 0.000 0.991 32 F HN -0.161 nan 8.300 nan 0.000 0.474 33 V N -0.033 120.017 119.914 0.226 0.000 2.407 33 V HA -0.291 3.829 4.120 0.000 0.000 0.248 33 V C 2.252 178.378 176.094 0.052 0.000 1.055 33 V CA 1.709 64.096 62.300 0.144 0.000 1.049 33 V CB -0.597 31.320 31.823 0.157 0.000 0.662 33 V HN 0.283 nan 8.190 nan 0.000 0.455 34 K N -0.594 119.745 120.400 -0.101 0.000 2.152 34 K HA -0.179 4.141 4.320 0.000 0.000 0.206 34 K C 1.792 178.256 176.600 -0.227 0.000 1.048 34 K CA 1.578 57.646 56.287 -0.366 0.000 0.933 34 K CB -0.214 31.899 32.500 -0.645 0.000 0.721 34 K HN 0.580 nan 8.250 nan 0.000 0.447 35 H N -1.127 117.864 119.070 -0.131 0.000 2.533 35 H HA 0.118 4.674 4.556 0.000 0.000 0.271 35 H C 0.967 176.267 175.328 -0.045 0.000 1.000 35 H CA 0.631 56.617 56.048 -0.104 0.000 1.149 35 H CB 0.501 30.162 29.762 -0.167 0.000 1.375 35 H HN 0.433 nan 8.280 nan 0.000 0.582 36 G N 0.464 109.308 108.800 0.073 0.000 2.148 36 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 36 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 36 G C 0.040 174.995 174.900 0.091 0.000 0.981 36 G CA 0.113 45.254 45.100 0.068 0.000 0.670 36 G HN 0.480 nan 8.290 nan 0.000 0.528 37 E N -0.236 120.044 120.200 0.134 0.000 2.248 37 E HA 0.588 4.938 4.350 0.000 0.000 0.272 37 E C 0.561 177.261 176.600 0.166 0.000 1.008 37 E CA 0.014 56.512 56.400 0.163 0.000 0.856 37 E CB 1.628 31.478 29.700 0.250 0.000 1.120 37 E HN 1.445 nan 8.360 nan 0.000 0.397 38 G N 1.103 109.974 108.800 0.120 0.000 2.525 38 G HA2 -0.133 3.827 3.960 0.000 0.000 0.685 38 G HA3 -0.133 3.827 3.960 0.000 0.000 0.685 38 G C -0.223 174.709 174.900 0.053 0.000 1.285 38 G CA -0.662 44.485 45.100 0.079 0.000 0.849 38 G HN 0.483 nan 8.290 nan 0.000 0.653 39 K N -0.748 119.672 120.400 0.034 0.000 2.387 39 K HA 0.437 4.757 4.320 0.000 0.000 0.197 39 K C 0.253 176.869 176.600 0.026 0.000 1.127 39 K CA 0.408 56.711 56.287 0.026 0.000 0.950 39 K CB 0.880 33.388 32.500 0.013 0.000 1.017 39 K HN 0.646 nan 8.250 nan 0.000 0.519 40 L N 0.476 121.716 121.223 0.028 0.000 2.592 40 L HA 0.331 4.671 4.340 0.000 0.000 0.258 40 L C -1.822 175.078 176.870 0.050 0.000 0.926 40 L CA -0.696 54.166 54.840 0.038 0.000 0.885 40 L CB 2.179 44.250 42.059 0.021 0.000 1.380 40 L HN -0.294 nan 8.230 nan 0.000 0.415 41 V N 4.911 124.869 119.914 0.074 0.000 2.483 41 V HA 0.701 4.821 4.120 0.000 0.000 0.295 41 V C -0.529 175.639 176.094 0.124 0.000 1.035 41 V CA -0.590 61.762 62.300 0.087 0.000 0.896 41 V CB 1.856 33.733 31.823 0.091 0.000 0.986 41 V HN 0.552 nan 8.190 nan 0.000 0.447 42 V N 6.284 126.275 119.914 0.129 0.000 2.487 42 V HA 0.517 4.637 4.120 0.000 0.000 0.298 42 V C -0.364 175.821 176.094 0.152 0.000 1.028 42 V CA -0.474 61.943 62.300 0.194 0.000 0.860 42 V CB 1.764 33.713 31.823 0.210 0.000 0.991 42 V HN 0.624 nan 8.190 nan 0.000 0.427 43 L N 3.809 125.116 121.223 0.139 0.000 2.334 43 L HA 0.822 5.162 4.340 0.000 0.000 0.276 43 L C 0.558 177.489 176.870 0.101 0.000 1.014 43 L CA -0.610 54.287 54.840 0.095 0.000 0.815 43 L CB 1.858 43.951 42.059 0.056 0.000 1.268 43 L HN 0.725 nan 8.230 nan 0.000 0.428 44 A N 1.358 124.218 122.820 0.068 0.000 2.313 44 A HA 0.475 4.795 4.320 0.000 0.000 0.261 44 A C 1.206 178.803 177.584 0.022 0.000 1.090 44 A CA 0.268 52.325 52.037 0.033 0.000 0.807 44 A CB 0.561 19.569 19.000 0.014 0.000 1.055 44 A HN 0.947 nan 8.150 nan 0.000 0.492 45 G N 0.130 108.930 108.800 0.001 0.000 2.534 45 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 45 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 45 G C 0.620 175.521 174.900 0.001 0.000 1.128 45 G CA 0.927 46.028 45.100 0.001 0.000 0.784 45 G HN 0.865 nan 8.290 nan 0.000 0.542 46 N N -0.070 118.631 118.700 0.002 0.000 2.328 46 N HA 0.146 4.886 4.740 0.000 0.000 0.247 46 N C 0.184 175.702 175.510 0.013 0.000 1.165 46 N CA -0.722 52.331 53.050 0.005 0.000 0.873 46 N CB -0.001 38.488 38.487 0.003 0.000 1.125 46 N HN 0.324 nan 8.380 nan 0.000 0.513 47 I N 1.278 121.859 120.570 0.018 0.000 2.648 47 I HA 0.170 4.340 4.170 0.000 0.000 0.284 47 I C -1.996 174.135 176.117 0.023 0.000 1.153 47 I CA -1.487 59.828 61.300 0.026 0.000 1.426 47 I CB 0.749 38.770 38.000 0.034 0.000 1.381 47 I HN -0.050 nan 8.210 nan 0.000 0.571 48 P HA -0.013 nan 4.420 nan 0.000 0.265 48 P C 0.112 177.425 177.300 0.022 0.000 1.193 48 P CA 0.049 63.161 63.100 0.022 0.000 0.765 48 P CB 0.557 32.271 31.700 0.024 0.000 0.823 49 K N 3.425 123.834 120.400 0.016 0.000 2.074 49 K HA -0.248 4.072 4.320 0.000 0.000 0.209 49 K C 1.287 177.897 176.600 0.016 0.000 1.048 49 K CA 2.111 58.407 56.287 0.013 0.000 0.926 49 K CB -0.212 32.292 32.500 0.007 0.000 0.713 49 K HN 0.556 nan 8.250 nan 0.000 0.444 50 D N 0.841 121.251 120.400 0.016 0.000 2.117 50 D HA -0.216 4.424 4.640 0.000 0.000 0.198 50 D C 2.142 178.463 176.300 0.035 0.000 0.982 50 D CA 1.145 55.156 54.000 0.017 0.000 0.828 50 D CB -0.631 40.177 40.800 0.014 0.000 0.967 50 D HN 0.327 nan 8.370 nan 0.000 0.464 51 L N 0.424 121.674 121.223 0.044 0.000 2.083 51 L HA -0.111 4.229 4.340 0.000 0.000 0.209 51 L C 2.860 179.774 176.870 0.073 0.000 1.083 51 L CA 1.368 56.247 54.840 0.066 0.000 0.752 51 L CB -0.563 41.532 42.059 0.060 0.000 0.899 51 L HN 0.102 nan 8.230 nan 0.000 0.433 52 E N 0.692 120.924 120.200 0.054 0.000 2.058 52 E HA -0.264 4.086 4.350 0.000 0.000 0.194 52 E C 1.917 178.550 176.600 0.056 0.000 0.997 52 E CA 1.653 58.084 56.400 0.051 0.000 0.801 52 E CB 0.070 29.789 29.700 0.032 0.000 0.746 52 E HN 0.558 nan 8.360 nan 0.000 0.450 53 E N 0.241 120.466 120.200 0.043 0.000 2.106 53 E HA -0.165 4.185 4.350 0.000 0.000 0.192 53 E C 1.887 178.520 176.600 0.056 0.000 0.984 53 E CA 1.074 57.495 56.400 0.035 0.000 0.806 53 E CB -0.009 29.693 29.700 0.003 0.000 0.750 53 E HN 0.284 nan 8.360 nan 0.000 0.458 54 D N 0.640 121.084 120.400 0.073 0.000 2.084 54 D HA -0.145 4.495 4.640 0.000 0.000 0.194 54 D C 2.055 178.498 176.300 0.238 0.000 0.990 54 D CA 0.760 54.838 54.000 0.131 0.000 0.826 54 D CB -0.520 40.397 40.800 0.195 0.000 0.971 54 D HN 0.001 nan 8.370 nan 0.000 0.453 55 V N 0.927 120.970 119.914 0.215 0.000 2.407 55 V HA -0.253 3.867 4.120 0.000 0.000 0.248 55 V C 1.949 178.146 176.094 0.173 0.000 1.055 55 V CA 1.837 64.271 62.300 0.224 0.000 1.049 55 V CB -0.170 31.747 31.823 0.156 0.000 0.662 55 V HN 0.140 nan 8.190 nan 0.000 0.455 56 K N -1.153 119.319 120.400 0.121 0.000 2.148 56 K HA -0.176 4.144 4.320 0.000 0.000 0.204 56 K C 2.088 178.729 176.600 0.068 0.000 1.050 56 K CA 1.847 58.184 56.287 0.083 0.000 0.942 56 K CB -0.393 32.144 32.500 0.062 0.000 0.724 56 K HN 0.674 nan 8.250 nan 0.000 0.446 57 Y N 0.526 120.784 120.300 -0.070 0.000 2.114 57 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 57 Y C 1.851 177.653 175.900 -0.163 0.000 1.143 57 Y CA 1.505 59.499 58.100 -0.176 0.000 1.135 57 Y CB -0.406 37.846 38.460 -0.346 0.000 0.980 57 Y HN -0.019 nan 8.280 nan 0.000 0.499 58 Y N -0.031 120.245 120.300 -0.040 0.000 2.242 58 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 58 Y C 2.686 178.526 175.900 -0.100 0.000 1.137 58 Y CA 1.072 59.099 58.100 -0.123 0.000 1.181 58 Y CB -1.236 37.250 38.460 0.044 0.000 0.989 58 Y HN 0.260 nan 8.280 nan 0.000 0.527 59 A N 0.222 123.107 122.820 0.109 0.000 1.877 59 A HA -0.257 4.063 4.320 0.000 0.000 0.216 59 A C 2.205 179.790 177.584 0.002 0.000 1.186 59 A CA 2.091 54.168 52.037 0.068 0.000 0.620 59 A CB -0.629 18.416 19.000 0.075 0.000 0.822 59 A HN 0.300 nan 8.150 nan 0.000 0.443 60 K N 0.255 120.626 120.400 -0.048 0.000 2.063 60 K HA -0.071 4.249 4.320 0.000 0.000 0.208 60 K C 1.685 178.219 176.600 -0.110 0.000 1.048 60 K CA 1.636 57.877 56.287 -0.077 0.000 0.928 60 K CB -0.702 31.738 32.500 -0.099 0.000 0.713 60 K HN 0.481 nan 8.250 nan 0.000 0.442 61 L N -0.060 121.050 121.223 -0.189 0.000 2.131 61 L HA -0.106 4.234 4.340 0.000 0.000 0.210 61 L C 1.442 178.273 176.870 -0.064 0.000 1.092 61 L CA 1.344 56.084 54.840 -0.166 0.000 0.759 61 L CB -0.182 41.738 42.059 -0.232 0.000 0.903 61 L HN 0.083 nan 8.230 nan 0.000 0.435 62 S N -0.832 114.853 115.700 -0.027 0.000 2.568 62 S HA 0.128 4.598 4.470 0.000 0.000 0.232 62 S C 0.248 174.852 174.600 0.006 0.000 0.975 62 S CA -0.332 57.869 58.200 0.002 0.000 0.949 62 S CB 0.014 63.232 63.200 0.029 0.000 0.829 62 S HN 0.370 nan 8.310 nan 0.000 0.479 63 N N 1.538 120.235 118.700 -0.005 0.000 2.725 63 N HA -0.151 4.589 4.740 0.000 0.000 0.251 63 N C -0.869 174.650 175.510 0.016 0.000 1.031 63 N CA 0.606 53.657 53.050 0.002 0.000 0.720 63 N CB -1.282 37.206 38.487 0.002 0.000 0.930 63 N HN 0.478 nan 8.380 nan 0.000 0.543 64 I N 1.558 122.143 120.570 0.024 0.000 2.321 64 I HA 0.266 4.436 4.170 0.000 0.000 0.291 64 I C -1.659 174.482 176.117 0.040 0.000 0.998 64 I CA -1.761 59.561 61.300 0.037 0.000 1.227 64 I CB 1.546 39.578 38.000 0.053 0.000 1.368 64 I HN -0.138 nan 8.210 nan 0.000 0.466 65 P HA 0.107 nan 4.420 nan 0.000 0.272 65 P C -0.843 176.498 177.300 0.068 0.000 1.223 65 P CA -0.094 63.036 63.100 0.050 0.000 0.784 65 P CB 1.380 33.108 31.700 0.047 0.000 0.923 66 V N 3.334 123.294 119.914 0.077 0.000 2.483 66 V HA 0.221 4.341 4.120 0.000 0.000 0.297 66 V C -0.692 175.473 176.094 0.119 0.000 1.027 66 V CA -0.630 61.725 62.300 0.091 0.000 0.855 66 V CB 1.332 33.193 31.823 0.063 0.000 0.995 66 V HN 0.484 nan 8.190 nan 0.000 0.424 67 Y N 4.013 124.323 120.300 0.015 0.000 2.331 67 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 67 Y C 0.080 175.992 175.900 0.021 0.000 0.976 67 Y CA -0.693 57.407 58.100 0.001 0.000 1.137 67 Y CB 1.653 40.099 38.460 -0.023 0.000 1.172 67 Y HN 0.690 nan 8.280 nan 0.000 0.478 68 Q N 5.458 124.937 119.800 -0.535 0.000 2.349 68 Q HA 0.213 4.553 4.340 0.000 0.000 0.254 68 Q C -1.181 174.482 176.000 -0.562 0.000 0.980 68 Q CA -0.099 55.487 55.803 -0.363 0.000 0.924 68 Q CB 0.073 28.677 28.738 -0.224 0.000 1.209 68 Q HN 0.745 nan 8.270 nan 0.000 0.445 69 H N 2.717 121.613 119.070 -0.290 0.000 2.509 69 H HA 0.258 4.814 4.556 0.000 0.000 0.359 69 H C 0.213 175.494 175.328 -0.078 0.000 1.253 69 H CA 0.063 56.040 56.048 -0.118 0.000 1.373 69 H CB 1.350 31.176 29.762 0.106 0.000 1.555 69 H HN 0.764 nan 8.280 nan 0.000 0.586 70 K N 1.986 122.633 120.400 0.412 0.000 2.367 70 K HA 0.178 4.498 4.320 0.000 0.000 0.195 70 K C 0.922 177.522 176.600 0.001 0.000 1.060 70 K CA 0.128 56.495 56.287 0.134 0.000 1.022 70 K CB 0.353 32.932 32.500 0.132 0.000 0.894 70 K HN 0.441 nan 8.250 nan 0.000 0.540 71 I N 1.686 122.140 120.570 -0.194 0.000 2.882 71 I HA 0.118 4.288 4.170 0.000 0.000 0.286 71 I C 0.438 176.462 176.117 -0.156 0.000 1.139 71 I CA -0.856 60.300 61.300 -0.239 0.000 1.379 71 I CB 0.756 38.504 38.000 -0.419 0.000 1.410 71 I HN 0.066 nan 8.210 nan 0.000 0.594 72 T N 1.248 115.744 114.554 -0.097 0.000 2.766 72 T HA 0.119 4.469 4.350 0.000 0.000 0.295 72 T C 1.323 175.993 174.700 -0.050 0.000 1.024 72 T CA -0.109 61.958 62.100 -0.054 0.000 1.018 72 T CB 1.151 69.999 68.868 -0.033 0.000 1.002 72 T HN 0.878 nan 8.240 nan 0.000 0.532 73 S N 0.883 116.573 115.700 -0.017 0.000 2.399 73 S HA -0.130 4.340 4.470 0.000 0.000 0.231 73 S C 1.912 176.513 174.600 0.002 0.000 1.022 73 S CA 0.852 59.055 58.200 0.004 0.000 0.983 73 S CB -0.782 62.435 63.200 0.029 0.000 0.803 73 S HN 0.565 nan 8.310 nan 0.000 0.480 74 L N 1.802 123.022 121.223 -0.005 0.000 2.109 74 L HA 0.128 4.468 4.340 0.000 0.000 0.207 74 L C 2.467 179.312 176.870 -0.041 0.000 1.086 74 L CA 1.641 56.475 54.840 -0.011 0.000 0.760 74 L CB -0.750 41.306 42.059 -0.005 0.000 0.910 74 L HN 0.311 nan 8.230 nan 0.000 0.437 75 E N -0.966 119.203 120.200 -0.052 0.000 2.077 75 E HA -0.244 4.106 4.350 0.000 0.000 0.193 75 E C 2.061 178.610 176.600 -0.084 0.000 0.989 75 E CA 1.261 57.619 56.400 -0.071 0.000 0.800 75 E CB -0.228 29.418 29.700 -0.090 0.000 0.746 75 E HN 0.329 nan 8.360 nan 0.000 0.452 76 L N 0.633 121.805 121.223 -0.086 0.000 2.093 76 L HA -0.036 4.304 4.340 0.000 0.000 0.208 76 L C 2.133 178.969 176.870 -0.057 0.000 1.085 76 L CA 2.051 56.850 54.840 -0.067 0.000 0.755 76 L CB -0.874 41.163 42.059 -0.037 0.000 0.904 76 L HN 0.082 nan 8.230 nan 0.000 0.435 77 G N -0.930 107.829 108.800 -0.068 0.000 2.446 77 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 77 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 77 G C 1.617 176.405 174.900 -0.186 0.000 1.168 77 G CA 0.896 45.908 45.100 -0.147 0.000 0.771 77 G HN 0.626 nan 8.290 nan 0.000 0.551 78 A N 0.053 122.792 122.820 -0.134 0.000 1.902 78 A HA 0.053 4.373 4.320 0.000 0.000 0.217 78 A C 2.597 180.126 177.584 -0.091 0.000 1.181 78 A CA 1.831 53.798 52.037 -0.116 0.000 0.623 78 A CB -0.673 18.279 19.000 -0.081 0.000 0.818 78 A HN 0.279 nan 8.150 nan 0.000 0.443 79 V N -0.895 118.978 119.914 -0.069 0.000 2.392 79 V HA -0.311 3.809 4.120 0.000 0.000 0.249 79 V C 2.339 178.405 176.094 -0.046 0.000 1.059 79 V CA 2.005 64.281 62.300 -0.041 0.000 1.051 79 V CB -0.865 30.951 31.823 -0.013 0.000 0.658 79 V HN 0.703 nan 8.190 nan 0.000 0.455 80 C N 0.476 119.735 119.300 -0.068 0.000 2.539 80 C HA 0.390 4.850 4.460 0.000 0.000 0.271 80 C C 1.913 176.843 174.990 -0.099 0.000 1.412 80 C CA 0.308 59.284 59.018 -0.071 0.000 1.729 80 C CB -1.295 26.402 27.740 -0.071 0.000 1.739 80 C HN 0.869 nan 8.230 nan 0.000 0.570 81 G N 0.905 109.636 108.800 -0.116 0.000 2.137 81 G HA2 -0.181 3.780 3.960 0.000 0.000 0.237 81 G HA3 -0.181 3.780 3.960 0.000 0.000 0.237 81 G C -0.242 174.546 174.900 -0.186 0.000 1.002 81 G CA -0.031 44.998 45.100 -0.117 0.000 0.702 81 G HN 0.440 nan 8.290 nan 0.000 0.515 82 K N -0.223 119.990 120.400 -0.311 0.000 2.203 82 K HA 0.550 4.870 4.320 0.000 0.000 0.251 82 K C -1.694 174.616 176.600 -0.483 0.000 0.944 82 K CA -2.015 53.932 56.287 -0.567 0.000 0.829 82 K CB 2.563 34.330 32.500 -1.222 0.000 1.125 82 K HN 0.040 nan 8.250 nan 0.000 0.430 83 P HA 0.060 nan 4.420 nan 0.000 0.255 83 P C -0.321 176.932 177.300 -0.078 0.000 1.248 83 P CA 0.167 63.170 63.100 -0.162 0.000 0.807 83 P CB 0.114 31.787 31.700 -0.045 0.000 1.150 84 F N -0.885 119.063 119.950 -0.003 0.000 2.523 84 F HA 0.843 5.370 4.527 0.000 0.000 0.329 84 F C -2.931 172.867 175.800 -0.003 0.000 1.061 84 F CA -4.061 53.938 58.000 -0.002 0.000 0.967 84 F CB -0.788 38.211 39.000 -0.001 0.000 1.218 84 F HN -0.382 nan 8.300 nan 0.000 0.480 85 P HA 0.302 nan 4.420 nan 0.000 0.271 85 P C -1.102 176.351 177.300 0.255 0.000 1.218 85 P CA -0.312 62.894 63.100 0.177 0.000 0.780 85 P CB 1.286 33.056 31.700 0.117 0.000 0.901 86 V N 2.388 122.390 119.914 0.147 0.000 2.445 86 V HA 0.339 4.459 4.120 0.000 0.000 0.283 86 V C 0.887 177.031 176.094 0.084 0.000 1.014 86 V CA -0.291 62.096 62.300 0.145 0.000 0.852 86 V CB 1.023 32.922 31.823 0.128 0.000 1.021 86 V HN 0.648 nan 8.190 nan 0.000 0.435 87 A N 3.616 126.482 122.820 0.077 0.000 2.072 87 A HA 0.738 5.058 4.320 0.000 0.000 0.216 87 A C 1.026 178.648 177.584 0.064 0.000 1.156 87 A CA 1.107 53.179 52.037 0.059 0.000 0.701 87 A CB 0.188 19.220 19.000 0.053 0.000 0.816 87 A HN 1.311 nan 8.150 nan 0.000 0.458 88 A N -0.930 121.934 122.820 0.073 0.000 2.604 88 A HA 0.625 4.945 4.320 0.000 0.000 0.295 88 A C -1.225 176.401 177.584 0.071 0.000 1.067 88 A CA -0.453 51.630 52.037 0.076 0.000 0.683 88 A CB 0.707 19.754 19.000 0.077 0.000 1.281 88 A HN 1.172 nan 8.150 nan 0.000 0.407 89 L N -0.711 120.552 121.223 0.066 0.000 2.415 89 L HA 1.003 5.343 4.340 0.000 0.000 0.256 89 L C -1.285 175.601 176.870 0.027 0.000 1.010 89 L CA -0.883 53.980 54.840 0.040 0.000 0.826 89 L CB 1.822 43.907 42.059 0.042 0.000 1.405 89 L HN 0.807 nan 8.230 nan 0.000 0.410 90 L N 1.590 122.800 121.223 -0.021 0.000 2.406 90 L HA 0.730 5.070 4.340 0.000 0.000 0.272 90 L C -1.120 175.714 176.870 -0.061 0.000 0.980 90 L CA -0.448 54.374 54.840 -0.030 0.000 0.831 90 L CB 2.092 44.120 42.059 -0.053 0.000 1.253 90 L HN 0.529 nan 8.230 nan 0.000 0.406 91 V N 7.035 126.933 119.914 -0.027 0.000 2.405 91 V HA 0.144 4.264 4.120 0.000 0.000 0.264 91 V C 1.202 177.276 176.094 -0.033 0.000 1.048 91 V CA 0.053 62.333 62.300 -0.033 0.000 0.966 91 V CB 0.920 32.733 31.823 -0.017 0.000 1.015 91 V HN 0.833 nan 8.190 nan 0.000 0.477 92 L N 2.718 123.909 121.223 -0.054 0.000 2.202 92 L HA 0.266 4.606 4.340 0.000 0.000 0.205 92 L C 0.567 177.430 176.870 -0.012 0.000 1.083 92 L CA 0.779 55.599 54.840 -0.032 0.000 0.790 92 L CB 0.255 42.279 42.059 -0.059 0.000 0.942 92 L HN 0.703 nan 8.230 nan 0.000 0.452 93 D N -0.550 119.838 120.400 -0.020 0.000 2.855 93 D HA 0.019 4.659 4.640 0.000 0.000 0.241 93 D C 0.759 177.049 176.300 -0.017 0.000 1.277 93 D CA -0.352 53.640 54.000 -0.013 0.000 0.918 93 D CB 1.232 42.026 40.800 -0.010 0.000 1.462 93 D HN 0.080 nan 8.370 nan 0.000 0.559 94 E N 3.416 123.607 120.200 -0.015 0.000 2.409 94 E HA 0.065 4.415 4.350 0.000 0.000 0.198 94 E C 1.244 177.833 176.600 -0.018 0.000 1.024 94 E CA 0.823 57.212 56.400 -0.019 0.000 0.861 94 E CB -0.474 29.214 29.700 -0.020 0.000 0.788 94 E HN 0.707 nan 8.360 nan 0.000 0.521 95 G N 2.061 110.852 108.800 -0.015 0.000 2.622 95 G HA2 -0.366 3.594 3.960 0.000 0.000 0.307 95 G HA3 -0.366 3.594 3.960 0.000 0.000 0.307 95 G C 0.686 175.578 174.900 -0.014 0.000 1.226 95 G CA 0.670 45.763 45.100 -0.013 0.000 0.997 95 G HN 0.317 nan 8.290 nan 0.000 0.551 96 L N 1.360 122.574 121.223 -0.014 0.000 2.611 96 L HA 0.386 4.726 4.340 0.000 0.000 0.229 96 L C 1.616 178.475 176.870 -0.019 0.000 1.137 96 L CA 0.540 55.371 54.840 -0.015 0.000 0.901 96 L CB 0.165 42.216 42.059 -0.013 0.000 1.098 96 L HN 0.451 nan 8.230 nan 0.000 0.456 97 S N 1.305 116.992 115.700 -0.022 0.000 2.592 97 S HA 0.101 4.571 4.470 0.000 0.000 0.271 97 S C 1.001 175.582 174.600 -0.032 0.000 1.326 97 S CA -0.574 57.609 58.200 -0.028 0.000 1.024 97 S CB 0.600 63.781 63.200 -0.032 0.000 0.921 97 S HN 0.498 nan 8.310 nan 0.000 0.527 98 N N 3.477 122.153 118.700 -0.039 0.000 2.273 98 N HA 0.019 4.759 4.740 0.000 0.000 0.231 98 N C 0.937 176.411 175.510 -0.061 0.000 1.134 98 N CA -0.233 52.791 53.050 -0.042 0.000 0.856 98 N CB -0.366 38.098 38.487 -0.039 0.000 1.068 98 N HN 0.515 nan 8.380 nan 0.000 0.510 99 I N 0.995 121.524 120.570 -0.068 0.000 2.194 99 I HA -0.231 3.939 4.170 0.000 0.000 0.246 99 I C 1.877 177.932 176.117 -0.102 0.000 1.093 99 I CA 1.388 62.627 61.300 -0.101 0.000 1.355 99 I CB -0.070 37.876 38.000 -0.090 0.000 1.046 99 I HN 0.035 nan 8.210 nan 0.000 0.413 100 M N -0.215 119.346 119.600 -0.065 0.000 2.080 100 M HA -0.211 4.269 4.480 0.000 0.000 0.260 100 M C 2.189 178.458 176.300 -0.052 0.000 1.068 100 M CA 1.755 57.025 55.300 -0.050 0.000 1.109 100 M CB -1.562 31.020 32.600 -0.029 0.000 1.342 100 M HN 0.230 nan 8.290 nan 0.000 0.405 101 E N 0.406 120.576 120.200 -0.050 0.000 2.106 101 E HA -0.031 4.319 4.350 0.000 0.000 0.192 101 E C 2.213 178.778 176.600 -0.059 0.000 0.984 101 E CA 0.787 57.161 56.400 -0.044 0.000 0.806 101 E CB -0.428 29.251 29.700 -0.035 0.000 0.750 101 E HN 0.406 nan 8.360 nan 0.000 0.458 102 L N 0.094 121.265 121.223 -0.087 0.000 2.017 102 L HA -0.186 4.154 4.340 0.000 0.000 0.208 102 L C 2.272 179.059 176.870 -0.138 0.000 1.073 102 L CA 0.899 55.671 54.840 -0.114 0.000 0.745 102 L CB -0.514 41.452 42.059 -0.156 0.000 0.894 102 L HN 0.084 nan 8.230 nan 0.000 0.432 103 V N -0.035 119.772 119.914 -0.179 0.000 2.407 103 V HA -0.315 3.805 4.120 0.000 0.000 0.248 103 V C 2.483 178.560 176.094 -0.028 0.000 1.055 103 V CA 1.986 64.191 62.300 -0.158 0.000 1.049 103 V CB -0.506 31.230 31.823 -0.146 0.000 0.662 103 V HN 0.523 nan 8.190 nan 0.000 0.455 104 E N 0.536 120.720 120.200 -0.027 0.000 2.097 104 E HA -0.291 4.059 4.350 0.000 0.000 0.196 104 E C 1.767 178.370 176.600 0.006 0.000 1.000 104 E CA 1.648 58.046 56.400 -0.003 0.000 0.804 104 E CB -0.013 29.681 29.700 -0.010 0.000 0.740 104 E HN 0.520 nan 8.360 nan 0.000 0.454 105 K N 1.077 121.475 120.400 -0.004 0.000 2.965 105 K HA 0.069 4.389 4.320 0.000 0.000 0.216 105 K C -0.844 175.765 176.600 0.015 0.000 1.164 105 K CA -0.331 55.958 56.287 0.004 0.000 1.153 105 K CB 0.120 32.617 32.500 -0.004 0.000 1.045 105 K HN -0.018 nan 8.250 nan 0.000 0.460 106 K N 1.006 121.431 120.400 0.041 0.000 2.402 106 K HA 0.063 4.383 4.320 0.000 0.000 0.285 106 K C -0.850 175.797 176.600 0.078 0.000 1.054 106 K CA 0.236 56.578 56.287 0.093 0.000 1.001 106 K CB 0.567 33.211 32.500 0.239 0.000 0.946 106 K HN 0.168 nan 8.250 nan 0.000 0.473 107 E N 0.000 120.237 120.200 0.061 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.424 56.400 0.040 0.000 0.976 107 E CB 0.000 29.715 29.700 0.025 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440