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 2np2_1_B DATA FIRST_RESID 6 DATA SEQUENCE RPKVTKSDIV DQIALNIKNN NLKLEKKYIR LVIDAFFEEL KSNLCSNNVI DATA SEQUENCE EFRSFGTFEV RKRKGRLNAR NPQTGEYVKV LDHHVAYFRP GKDLKERVWG DATA SEQUENCE IK 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.297 176.300 -0.006 0.000 0.893 6 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 6 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 7 P HA 0.147 nan 4.420 nan 0.000 0.269 7 P C -1.149 176.149 177.300 -0.002 0.000 1.211 7 P CA 0.172 63.270 63.100 -0.002 0.000 0.781 7 P CB 0.457 32.157 31.700 -0.001 0.000 0.877 8 K N 1.077 121.476 120.400 -0.002 0.000 2.535 8 K HA 0.417 4.737 4.320 -0.000 0.000 0.253 8 K C -1.275 175.326 176.600 0.001 0.000 0.953 8 K CA -0.631 55.654 56.287 -0.002 0.000 0.863 8 K CB 0.951 33.448 32.500 -0.004 0.000 1.111 8 K HN 0.155 nan 8.250 nan 0.000 0.431 9 V N 3.176 123.092 119.914 0.004 0.000 2.567 9 V HA 0.351 4.471 4.120 -0.000 0.000 0.289 9 V C 0.382 176.482 176.094 0.010 0.000 1.049 9 V CA -0.450 61.855 62.300 0.008 0.000 0.969 9 V CB 1.586 33.417 31.823 0.013 0.000 0.995 9 V HN 0.956 nan 8.190 nan 0.000 0.471 10 T N 0.597 115.158 114.554 0.012 0.000 2.942 10 T HA 0.377 4.727 4.350 -0.000 0.000 0.289 10 T C 0.869 175.587 174.700 0.031 0.000 1.044 10 T CA -0.633 61.476 62.100 0.015 0.000 1.023 10 T CB 1.616 70.489 68.868 0.009 0.000 1.123 10 T HN 0.616 nan 8.240 nan 0.000 0.512 11 K N 0.518 120.944 120.400 0.045 0.000 2.160 11 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 11 K C 2.212 178.844 176.600 0.053 0.000 1.047 11 K CA 1.852 58.189 56.287 0.083 0.000 0.930 11 K CB -0.475 32.092 32.500 0.112 0.000 0.720 11 K HN 0.523 nan 8.250 nan 0.000 0.450 12 S N 0.598 116.317 115.700 0.031 0.000 2.357 12 S HA -0.124 4.345 4.470 -0.000 0.000 0.221 12 S C 1.300 175.905 174.600 0.008 0.000 1.031 12 S CA 1.430 59.640 58.200 0.017 0.000 0.982 12 S CB -0.323 62.883 63.200 0.010 0.000 0.853 12 S HN 0.418 nan 8.310 nan 0.000 0.458 13 D N 1.653 122.058 120.400 0.008 0.000 2.104 13 D HA -0.090 4.549 4.640 -0.000 0.000 0.194 13 D C 2.043 178.343 176.300 0.000 0.000 0.994 13 D CA 1.004 55.006 54.000 0.003 0.000 0.830 13 D CB -0.412 40.391 40.800 0.005 0.000 0.959 13 D HN 0.358 nan 8.370 nan 0.000 0.452 14 I N 1.049 121.623 120.570 0.007 0.000 2.208 14 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 14 I C 2.610 178.715 176.117 -0.019 0.000 1.097 14 I CA 0.695 61.994 61.300 -0.003 0.000 1.363 14 I CB -1.110 36.897 38.000 0.012 0.000 1.051 14 I HN -0.078 nan 8.210 nan 0.000 0.413 15 V N 1.298 121.204 119.914 -0.012 0.000 2.392 15 V HA -0.293 3.826 4.120 -0.000 0.000 0.249 15 V C 2.035 178.112 176.094 -0.029 0.000 1.059 15 V CA 2.092 64.377 62.300 -0.024 0.000 1.051 15 V CB -0.798 31.018 31.823 -0.012 0.000 0.658 15 V HN 0.359 nan 8.190 nan 0.000 0.455 16 D N -0.761 119.626 120.400 -0.021 0.000 2.123 16 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 16 D C 2.377 178.663 176.300 -0.023 0.000 0.976 16 D CA 0.998 54.985 54.000 -0.022 0.000 0.831 16 D CB -0.136 40.654 40.800 -0.016 0.000 0.974 16 D HN 0.509 nan 8.370 nan 0.000 0.469 17 Q N 0.039 119.826 119.800 -0.022 0.000 2.124 17 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 17 Q C 2.223 178.204 176.000 -0.032 0.000 0.977 17 Q CA 0.754 56.544 55.803 -0.022 0.000 0.850 17 Q CB -0.010 28.717 28.738 -0.018 0.000 0.901 17 Q HN 0.398 nan 8.270 nan 0.000 0.429 18 I N 0.801 121.345 120.570 -0.043 0.000 2.394 18 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 18 I C 2.399 178.490 176.117 -0.043 0.000 1.136 18 I CA 0.685 61.952 61.300 -0.056 0.000 1.425 18 I CB -0.380 37.573 38.000 -0.078 0.000 1.079 18 I HN 0.163 nan 8.210 nan 0.000 0.425 19 A N 1.232 124.030 122.820 -0.037 0.000 1.858 19 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 19 A C 2.289 179.858 177.584 -0.026 0.000 1.190 19 A CA 1.378 53.396 52.037 -0.032 0.000 0.617 19 A CB -0.821 18.159 19.000 -0.033 0.000 0.827 19 A HN 0.315 nan 8.150 nan 0.000 0.443 20 L N -0.194 121.015 121.223 -0.024 0.000 1.943 20 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 20 L C 2.707 179.566 176.870 -0.019 0.000 1.074 20 L CA 1.770 56.599 54.840 -0.019 0.000 0.759 20 L CB -0.763 41.287 42.059 -0.016 0.000 0.888 20 L HN 0.590 nan 8.230 nan 0.000 0.433 21 N N 0.944 119.631 118.700 -0.022 0.000 2.089 21 N HA -0.283 4.457 4.740 -0.000 0.000 0.198 21 N C 1.804 177.300 175.510 -0.023 0.000 1.017 21 N CA 2.239 55.276 53.050 -0.023 0.000 0.880 21 N CB -0.245 38.223 38.487 -0.032 0.000 1.042 21 N HN 0.350 nan 8.380 nan 0.000 0.446 22 I N 0.617 121.171 120.570 -0.026 0.000 2.226 22 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 22 I C 2.307 178.416 176.117 -0.014 0.000 1.100 22 I CA 1.111 62.398 61.300 -0.021 0.000 1.374 22 I CB -0.140 37.847 38.000 -0.021 0.000 1.057 22 I HN 0.170 nan 8.210 nan 0.000 0.413 23 K N 0.356 120.748 120.400 -0.013 0.000 2.167 23 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 23 K C 1.710 178.305 176.600 -0.008 0.000 1.052 23 K CA 0.669 56.950 56.287 -0.009 0.000 0.956 23 K CB -0.146 32.348 32.500 -0.010 0.000 0.735 23 K HN 0.271 nan 8.250 nan 0.000 0.451 24 N N 1.615 120.310 118.700 -0.009 0.000 2.334 24 N HA -0.141 4.599 4.740 -0.000 0.000 0.187 24 N C 0.149 175.656 175.510 -0.006 0.000 1.016 24 N CA 0.994 54.040 53.050 -0.007 0.000 0.879 24 N CB -0.190 38.293 38.487 -0.007 0.000 0.965 24 N HN 0.342 nan 8.380 nan 0.000 0.438 25 N N 1.130 119.826 118.700 -0.007 0.000 2.671 25 N HA 0.100 4.840 4.740 -0.000 0.000 0.303 25 N C -0.854 174.653 175.510 -0.005 0.000 1.351 25 N CA -0.294 52.753 53.050 -0.006 0.000 0.991 25 N CB 0.071 38.553 38.487 -0.008 0.000 1.307 25 N HN -0.022 nan 8.380 nan 0.000 0.512 26 N N 1.092 119.790 118.700 -0.004 0.000 2.689 26 N HA -0.186 4.554 4.740 -0.000 0.000 0.263 26 N C -1.479 174.030 175.510 -0.001 0.000 0.987 26 N CA 0.943 53.991 53.050 -0.002 0.000 0.782 26 N CB -0.685 37.801 38.487 -0.002 0.000 0.903 26 N HN 0.472 nan 8.380 nan 0.000 0.547 27 L N -0.822 120.400 121.223 -0.001 0.000 2.393 27 L HA 0.541 4.881 4.340 -0.000 0.000 0.260 27 L C -0.042 176.831 176.870 0.005 0.000 1.002 27 L CA -0.885 53.956 54.840 0.002 0.000 0.818 27 L CB 2.314 44.372 42.059 -0.001 0.000 1.369 27 L HN -0.041 nan 8.230 nan 0.000 0.412 28 K N 2.579 122.987 120.400 0.013 0.000 2.507 28 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 28 K C -1.754 174.871 176.600 0.042 0.000 0.943 28 K CA -0.654 55.645 56.287 0.019 0.000 0.808 28 K CB 2.692 35.202 32.500 0.017 0.000 1.142 28 K HN 0.196 nan 8.250 nan 0.000 0.426 29 L N 2.234 123.481 121.223 0.039 0.000 2.436 29 L HA 0.344 4.684 4.340 -0.000 0.000 0.268 29 L C -0.974 175.903 176.870 0.012 0.000 0.974 29 L CA -0.466 54.428 54.840 0.089 0.000 0.826 29 L CB 2.002 44.115 42.059 0.090 0.000 1.291 29 L HN 0.477 nan 8.230 nan 0.000 0.406 30 E N 3.058 123.218 120.200 -0.067 0.000 2.376 30 E HA 0.102 4.452 4.350 -0.000 0.000 0.266 30 E C 0.580 177.005 176.600 -0.292 0.000 1.009 30 E CA 0.238 56.447 56.400 -0.317 0.000 0.902 30 E CB 0.768 30.017 29.700 -0.751 0.000 0.972 30 E HN 0.416 nan 8.360 nan 0.000 0.439 31 K N 3.047 123.333 120.400 -0.190 0.000 2.228 31 K HA -0.300 4.020 4.320 -0.000 0.000 0.205 31 K C 1.751 178.262 176.600 -0.148 0.000 1.045 31 K CA 1.356 57.567 56.287 -0.127 0.000 0.931 31 K CB 0.003 32.447 32.500 -0.094 0.000 0.727 31 K HN 0.389 nan 8.250 nan 0.000 0.458 32 K N 0.829 121.067 120.400 -0.270 0.000 2.001 32 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 32 K C 1.943 178.478 176.600 -0.107 0.000 1.050 32 K CA 1.801 57.938 56.287 -0.250 0.000 0.934 32 K CB -0.263 31.976 32.500 -0.435 0.000 0.718 32 K HN 0.270 nan 8.250 nan 0.000 0.443 33 Y N 0.609 120.900 120.300 -0.015 0.000 2.293 33 Y HA -0.120 4.429 4.550 -0.000 0.000 0.291 33 Y C 2.265 178.147 175.900 -0.030 0.000 1.137 33 Y CA 0.329 58.417 58.100 -0.020 0.000 1.202 33 Y CB -0.142 38.305 38.460 -0.021 0.000 0.990 33 Y HN 0.036 nan 8.280 nan 0.000 0.537 34 I N 0.243 120.857 120.570 0.074 0.000 2.163 34 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 34 I C 2.395 178.511 176.117 -0.002 0.000 1.081 34 I CA 1.283 62.591 61.300 0.013 0.000 1.353 34 I CB -0.476 37.510 38.000 -0.023 0.000 1.054 34 I HN 0.169 nan 8.210 nan 0.000 0.407 35 R N 0.498 120.998 120.500 0.001 0.000 2.091 35 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 35 R C 2.332 178.652 176.300 0.033 0.000 1.136 35 R CA 1.455 57.563 56.100 0.013 0.000 0.959 35 R CB -0.714 29.592 30.300 0.010 0.000 0.856 35 R HN 0.273 nan 8.270 nan 0.000 0.437 36 L N 0.855 122.109 121.223 0.051 0.000 1.989 36 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 36 L C 2.210 179.106 176.870 0.044 0.000 1.071 36 L CA 1.643 56.521 54.840 0.064 0.000 0.749 36 L CB -0.470 41.652 42.059 0.106 0.000 0.890 36 L HN -0.107 nan 8.230 nan 0.000 0.431 37 V N -0.006 119.925 119.914 0.028 0.000 2.255 37 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 37 V C 2.539 178.619 176.094 -0.023 0.000 1.051 37 V CA 1.890 64.189 62.300 -0.002 0.000 1.018 37 V CB -0.715 31.086 31.823 -0.037 0.000 0.641 37 V HN 0.409 nan 8.190 nan 0.000 0.445 38 I N 0.423 120.948 120.570 -0.075 0.000 2.185 38 I HA -0.260 3.910 4.170 -0.000 0.000 0.246 38 I C 2.275 178.361 176.117 -0.052 0.000 1.088 38 I CA 1.807 63.017 61.300 -0.150 0.000 1.347 38 I CB -1.407 36.524 38.000 -0.115 0.000 1.041 38 I HN 0.393 nan 8.210 nan 0.000 0.415 39 D N 0.746 121.186 120.400 0.066 0.000 2.117 39 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 39 D C 2.271 178.638 176.300 0.111 0.000 0.982 39 D CA 1.508 55.595 54.000 0.146 0.000 0.828 39 D CB -0.033 40.836 40.800 0.115 0.000 0.967 39 D HN 0.321 nan 8.370 nan 0.000 0.464 40 A N 0.487 123.347 122.820 0.066 0.000 1.969 40 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 40 A C 2.025 179.628 177.584 0.031 0.000 1.169 40 A CA 0.736 52.801 52.037 0.047 0.000 0.635 40 A CB -0.857 18.167 19.000 0.039 0.000 0.810 40 A HN 0.218 nan 8.150 nan 0.000 0.445 41 F N -0.089 119.770 119.950 -0.152 0.000 2.069 41 F HA -0.178 4.348 4.527 -0.000 0.000 0.298 41 F C 1.961 177.641 175.800 -0.200 0.000 1.113 41 F CA 1.790 59.641 58.000 -0.248 0.000 1.214 41 F CB -0.596 38.120 39.000 -0.474 0.000 0.978 41 F HN 0.250 nan 8.300 nan 0.000 0.474 42 F N 0.669 120.553 119.950 -0.110 0.000 2.134 42 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 42 F C 2.473 178.161 175.800 -0.186 0.000 1.097 42 F CA 1.376 59.251 58.000 -0.208 0.000 1.264 42 F CB -0.624 38.361 39.000 -0.025 0.000 1.001 42 F HN 0.012 nan 8.300 nan 0.000 0.479 43 E N 0.257 120.509 120.200 0.087 0.000 2.033 43 E HA -0.242 4.107 4.350 -0.000 0.000 0.199 43 E C 2.139 178.719 176.600 -0.033 0.000 1.011 43 E CA 1.570 57.988 56.400 0.031 0.000 0.815 43 E CB -0.159 29.561 29.700 0.032 0.000 0.755 43 E HN 0.266 nan 8.360 nan 0.000 0.451 44 E N 0.415 120.569 120.200 -0.076 0.000 2.160 44 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 44 E C 2.060 178.572 176.600 -0.148 0.000 0.991 44 E CA 0.594 56.935 56.400 -0.098 0.000 0.810 44 E CB -0.220 29.424 29.700 -0.092 0.000 0.742 44 E HN 0.151 nan 8.360 nan 0.000 0.466 45 L N 1.211 122.277 121.223 -0.262 0.000 2.109 45 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 45 L C 1.987 178.780 176.870 -0.128 0.000 1.086 45 L CA 1.691 56.363 54.840 -0.280 0.000 0.760 45 L CB -0.279 41.464 42.059 -0.526 0.000 0.910 45 L HN -0.076 nan 8.230 nan 0.000 0.437 46 K N -0.678 119.676 120.400 -0.077 0.000 2.002 46 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 46 K C 2.208 178.800 176.600 -0.015 0.000 1.048 46 K CA 1.818 58.092 56.287 -0.022 0.000 0.930 46 K CB -0.280 32.217 32.500 -0.004 0.000 0.714 46 K HN 0.544 nan 8.250 nan 0.000 0.438 47 S N 1.224 116.910 115.700 -0.022 0.000 2.383 47 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 47 S C 1.809 176.398 174.600 -0.018 0.000 1.030 47 S CA 1.270 59.461 58.200 -0.016 0.000 1.002 47 S CB -0.444 62.745 63.200 -0.017 0.000 0.829 47 S HN 0.225 nan 8.310 nan 0.000 0.467 48 N N 1.678 120.359 118.700 -0.031 0.000 2.166 48 N HA 0.047 4.787 4.740 -0.000 0.000 0.186 48 N C 1.755 177.263 175.510 -0.004 0.000 1.019 48 N CA 1.345 54.380 53.050 -0.025 0.000 0.856 48 N CB -0.457 38.004 38.487 -0.044 0.000 0.993 48 N HN 0.445 nan 8.380 nan 0.000 0.426 49 L N 0.264 121.492 121.223 0.009 0.000 2.056 49 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 49 L C 2.502 179.385 176.870 0.022 0.000 1.078 49 L CA 0.796 55.661 54.840 0.043 0.000 0.749 49 L CB -0.409 41.697 42.059 0.079 0.000 0.901 49 L HN 0.225 nan 8.230 nan 0.000 0.433 50 C N -0.710 118.596 119.300 0.010 0.000 2.413 50 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 50 C C 2.806 177.784 174.990 -0.020 0.000 1.265 50 C CA 0.960 59.976 59.018 -0.004 0.000 1.752 50 C CB -0.850 26.889 27.740 -0.002 0.000 1.998 50 C HN 0.464 nan 8.230 nan 0.000 0.489 51 S N 0.789 116.480 115.700 -0.016 0.000 2.603 51 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 51 S C 0.735 175.320 174.600 -0.026 0.000 0.972 51 S CA 0.586 58.773 58.200 -0.021 0.000 0.935 51 S CB -0.713 62.477 63.200 -0.015 0.000 0.769 51 S HN 0.732 nan 8.310 nan 0.000 0.536 52 N N 2.010 120.694 118.700 -0.027 0.000 2.738 52 N HA -0.154 4.585 4.740 -0.000 0.000 0.249 52 N C -0.993 174.514 175.510 -0.005 0.000 1.047 52 N CA 0.346 53.380 53.050 -0.028 0.000 0.707 52 N CB -1.521 36.924 38.487 -0.071 0.000 0.937 52 N HN 0.288 nan 8.380 nan 0.000 0.545 53 N N -0.931 117.773 118.700 0.008 0.000 2.491 53 N HA 0.579 5.319 4.740 -0.000 0.000 0.279 53 N C -0.571 174.958 175.510 0.032 0.000 1.236 53 N CA -0.309 52.746 53.050 0.009 0.000 0.982 53 N CB 1.055 39.541 38.487 -0.003 0.000 1.194 53 N HN -0.004 nan 8.380 nan 0.000 0.582 54 V N 1.534 121.462 119.914 0.023 0.000 2.443 54 V HA 0.404 4.524 4.120 -0.000 0.000 0.293 54 V C -0.554 175.547 176.094 0.012 0.000 1.021 54 V CA -0.678 61.650 62.300 0.046 0.000 0.848 54 V CB 1.031 32.873 31.823 0.033 0.000 0.998 54 V HN 0.388 nan 8.190 nan 0.000 0.424 55 I N 3.942 124.537 120.570 0.041 0.000 2.331 55 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 55 I C 0.156 176.197 176.117 -0.126 0.000 0.998 55 I CA -0.088 61.144 61.300 -0.113 0.000 1.267 55 I CB 1.308 39.235 38.000 -0.121 0.000 1.386 55 I HN 0.682 nan 8.210 nan 0.000 0.476 56 E N 5.997 126.011 120.200 -0.310 0.000 2.199 56 E HA 0.484 4.834 4.350 -0.000 0.000 0.265 56 E C -1.589 174.829 176.600 -0.303 0.000 0.882 56 E CA -0.550 55.751 56.400 -0.164 0.000 0.759 56 E CB 0.932 30.606 29.700 -0.044 0.000 1.148 56 E HN 0.444 nan 8.360 nan 0.000 0.412 57 F N 4.140 124.271 119.950 0.302 0.000 2.366 57 F HA 0.376 4.903 4.527 -0.000 0.000 0.357 57 F C 0.530 176.484 175.800 0.258 0.000 1.107 57 F CA -1.087 57.080 58.000 0.279 0.000 1.208 57 F CB 0.703 39.924 39.000 0.368 0.000 1.464 57 F HN 0.253 nan 8.300 nan 0.000 0.501 58 R N 1.681 122.344 120.500 0.271 0.000 2.669 58 R HA -0.181 4.159 4.340 -0.000 0.000 0.283 58 R C 0.803 177.248 176.300 0.242 0.000 0.851 58 R CA 0.653 56.871 56.100 0.198 0.000 1.126 58 R CB -0.179 30.201 30.300 0.133 0.000 0.883 58 R HN 0.784 nan 8.270 nan 0.000 0.418 59 S N 2.958 118.780 115.700 0.204 0.000 3.386 59 S HA -0.227 4.243 4.470 -0.000 0.000 0.403 59 S C -0.014 174.784 174.600 0.331 0.000 0.893 59 S CA 1.128 59.448 58.200 0.199 0.000 1.336 59 S CB -0.811 62.476 63.200 0.145 0.000 0.925 59 S HN 0.696 nan 8.310 nan 0.000 0.589 60 F N 0.576 120.637 119.950 0.186 0.000 1.693 60 F HA 0.467 4.994 4.527 -0.000 0.000 0.278 60 F C 0.535 176.524 175.800 0.315 0.000 1.207 60 F CA 1.524 59.677 58.000 0.255 0.000 1.296 60 F CB 0.008 39.187 39.000 0.299 0.000 1.903 60 F HN 1.094 nan 8.300 nan 0.000 0.221 61 G N 0.441 109.476 108.800 0.391 0.000 2.336 61 G HA2 0.439 4.399 3.960 -0.000 0.000 0.300 61 G HA3 0.439 4.399 3.960 -0.000 0.000 0.300 61 G C -1.701 173.363 174.900 0.273 0.000 1.375 61 G CA -0.053 45.047 45.100 -0.000 0.000 0.885 61 G HN 0.202 nan 8.290 nan 0.000 0.599 62 T N 0.341 114.834 114.554 -0.102 0.000 2.876 62 T HA 0.692 5.042 4.350 -0.000 0.000 0.289 62 T C -1.198 173.544 174.700 0.071 0.000 1.014 62 T CA -0.187 61.997 62.100 0.140 0.000 0.986 62 T CB 1.182 70.084 68.868 0.057 0.000 1.021 62 T HN 0.378 nan 8.240 nan 0.000 0.458 63 F N 2.403 122.528 119.950 0.292 0.000 2.450 63 F HA 0.652 5.179 4.527 -0.000 0.000 0.332 63 F C 0.758 176.671 175.800 0.188 0.000 1.093 63 F CA -0.775 57.412 58.000 0.311 0.000 1.003 63 F CB 1.516 40.730 39.000 0.357 0.000 1.151 63 F HN 0.628 nan 8.300 nan 0.000 0.474 64 E N -0.319 120.088 120.200 0.345 0.000 2.409 64 E HA 0.576 4.926 4.350 -0.000 0.000 0.280 64 E C -2.219 174.506 176.600 0.208 0.000 1.079 64 E CA -1.070 55.461 56.400 0.218 0.000 0.840 64 E CB 1.846 31.631 29.700 0.142 0.000 1.309 64 E HN 0.236 nan 8.360 nan 0.000 0.447 65 V N 1.088 121.088 119.914 0.143 0.000 2.481 65 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 65 V C -0.105 176.070 176.094 0.134 0.000 1.042 65 V CA -0.451 61.938 62.300 0.148 0.000 0.928 65 V CB 1.197 33.077 31.823 0.095 0.000 0.986 65 V HN 0.530 nan 8.190 nan 0.000 0.462 66 R N 3.087 123.666 120.500 0.131 0.000 2.740 66 R HA 0.559 4.899 4.340 -0.000 0.000 0.282 66 R C -0.833 175.462 176.300 -0.008 0.000 0.969 66 R CA -0.975 55.145 56.100 0.034 0.000 0.918 66 R CB 2.427 32.675 30.300 -0.087 0.000 1.175 66 R HN 0.599 nan 8.270 nan 0.000 0.464 67 K N 2.136 122.464 120.400 -0.120 0.000 2.144 67 K HA 0.383 4.703 4.320 -0.000 0.000 0.270 67 K C -0.178 176.232 176.600 -0.316 0.000 1.005 67 K CA -0.641 55.424 56.287 -0.370 0.000 0.932 67 K CB 0.935 33.240 32.500 -0.324 0.000 1.021 67 K HN 0.209 nan 8.250 nan 0.000 0.462 68 R N 2.231 122.465 120.500 -0.443 0.000 2.514 68 R HA 0.218 4.558 4.340 -0.000 0.000 0.296 68 R C -0.798 175.351 176.300 -0.251 0.000 1.012 68 R CA -0.983 54.898 56.100 -0.365 0.000 0.897 68 R CB 1.486 31.465 30.300 -0.535 0.000 1.184 68 R HN 0.420 nan 8.270 nan 0.000 0.440 69 K N 1.323 121.659 120.400 -0.106 0.000 2.401 69 K HA 0.179 4.499 4.320 -0.000 0.000 0.278 69 K C 0.829 177.459 176.600 0.051 0.000 1.018 69 K CA 0.091 56.361 56.287 -0.028 0.000 0.981 69 K CB 0.830 33.317 32.500 -0.021 0.000 0.933 69 K HN 0.780 nan 8.250 nan 0.000 0.477 70 G N 2.344 111.191 108.800 0.078 0.000 2.611 70 G HA2 0.345 4.305 3.960 -0.000 0.000 0.273 70 G HA3 0.345 4.305 3.960 -0.000 0.000 0.273 70 G C -0.193 174.740 174.900 0.055 0.000 1.305 70 G CA -0.356 44.800 45.100 0.093 0.000 1.010 70 G HN 0.521 nan 8.290 nan 0.000 0.509 71 R N -1.713 118.814 120.500 0.045 0.000 2.810 71 R HA 0.501 4.841 4.340 -0.000 0.000 0.266 71 R C 0.207 176.534 176.300 0.045 0.000 1.061 71 R CA -0.871 55.253 56.100 0.040 0.000 0.943 71 R CB 1.299 31.619 30.300 0.033 0.000 1.237 71 R HN 0.361 nan 8.270 nan 0.000 0.459 72 L N -0.170 121.092 121.223 0.066 0.000 2.758 72 L HA 0.201 4.541 4.340 -0.000 0.000 0.234 72 L C 1.256 178.231 176.870 0.175 0.000 1.049 72 L CA -0.067 54.834 54.840 0.101 0.000 0.908 72 L CB 0.039 42.152 42.059 0.091 0.000 1.362 72 L HN 0.478 nan 8.230 nan 0.000 0.499 73 N N 1.741 120.529 118.700 0.146 0.000 2.443 73 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 73 N C 0.910 176.363 175.510 -0.095 0.000 1.037 73 N CA 0.713 53.842 53.050 0.131 0.000 0.896 73 N CB -0.189 38.346 38.487 0.080 0.000 0.959 73 N HN 0.247 nan 8.380 nan 0.000 0.442 74 A N 1.322 124.114 122.820 -0.046 0.000 2.613 74 A HA 0.001 4.321 4.320 -0.000 0.000 0.230 74 A C 0.751 178.213 177.584 -0.203 0.000 1.051 74 A CA 0.392 52.373 52.037 -0.093 0.000 0.754 74 A CB 0.163 19.140 19.000 -0.038 0.000 0.979 74 A HN 0.340 nan 8.150 nan 0.000 0.510 75 R N 1.557 121.942 120.500 -0.190 0.000 2.750 75 R HA 0.277 4.617 4.340 -0.000 0.000 0.281 75 R C -0.928 175.301 176.300 -0.118 0.000 0.972 75 R CA -0.769 55.197 56.100 -0.222 0.000 0.912 75 R CB 1.035 31.177 30.300 -0.263 0.000 1.187 75 R HN 0.831 nan 8.270 nan 0.000 0.464 76 N N 4.547 123.192 118.700 -0.092 0.000 2.469 76 N HA 0.138 4.878 4.740 -0.000 0.000 0.239 76 N C -2.009 173.471 175.510 -0.049 0.000 1.053 76 N CA -1.884 51.135 53.050 -0.052 0.000 0.937 76 N CB 1.433 39.902 38.487 -0.029 0.000 1.163 76 N HN 0.413 nan 8.380 nan 0.000 0.509 77 P HA -0.235 nan 4.420 nan 0.000 0.219 77 P C 0.887 178.170 177.300 -0.028 0.000 1.153 77 P CA 1.708 64.786 63.100 -0.037 0.000 0.865 77 P CB 0.398 32.080 31.700 -0.029 0.000 0.788 78 Q N -1.551 118.236 119.800 -0.022 0.000 1.990 78 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 78 Q C 2.157 178.151 176.000 -0.011 0.000 0.980 78 Q CA 2.175 57.970 55.803 -0.014 0.000 0.832 78 Q CB -0.785 27.946 28.738 -0.011 0.000 0.897 78 Q HN 0.373 nan 8.270 nan 0.000 0.427 79 T N -4.491 110.057 114.554 -0.010 0.000 3.014 79 T HA 0.319 4.669 4.350 -0.000 0.000 0.250 79 T C 1.400 176.102 174.700 0.002 0.000 1.060 79 T CA 0.569 62.669 62.100 -0.001 0.000 1.040 79 T CB 0.806 69.677 68.868 0.005 0.000 0.971 79 T HN 0.482 nan 8.240 nan 0.000 0.497 80 G N 1.626 110.416 108.800 -0.016 0.000 2.176 80 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 80 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 80 G C -0.198 174.701 174.900 -0.001 0.000 0.979 80 G CA 0.061 45.146 45.100 -0.025 0.000 0.641 80 G HN 0.682 nan 8.290 nan 0.000 0.530 81 E N 0.342 120.558 120.200 0.026 0.000 2.417 81 E HA 0.266 4.615 4.350 -0.000 0.000 0.261 81 E C -0.164 176.482 176.600 0.076 0.000 1.000 81 E CA -0.401 56.050 56.400 0.085 0.000 0.919 81 E CB 0.348 30.081 29.700 0.055 0.000 0.955 81 E HN 0.374 nan 8.360 nan 0.000 0.455 82 Y N 1.793 122.092 120.300 -0.002 0.000 2.620 82 Y HA 0.047 4.597 4.550 -0.000 0.000 0.330 82 Y C 0.562 176.460 175.900 -0.003 0.000 1.186 82 Y CA 0.130 58.229 58.100 -0.002 0.000 1.467 82 Y CB 0.396 38.856 38.460 -0.001 0.000 1.262 82 Y HN 0.259 nan 8.280 nan 0.000 0.550 83 V N 4.563 124.506 119.914 0.050 0.000 2.919 83 V HA 0.656 4.776 4.120 -0.000 0.000 0.316 83 V C -1.000 175.116 176.094 0.036 0.000 1.077 83 V CA -1.097 61.222 62.300 0.032 0.000 0.977 83 V CB 2.079 33.897 31.823 -0.009 0.000 1.039 83 V HN 0.695 nan 8.190 nan 0.000 0.441 84 K N 3.480 123.896 120.400 0.026 0.000 2.164 84 K HA 0.754 5.074 4.320 -0.000 0.000 0.258 84 K C -1.615 174.983 176.600 -0.003 0.000 0.951 84 K CA -0.383 55.918 56.287 0.022 0.000 0.844 84 K CB 1.808 34.324 32.500 0.025 0.000 1.099 84 K HN 0.583 nan 8.250 nan 0.000 0.435 85 V N 5.702 125.614 119.914 -0.003 0.000 2.577 85 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 85 V C -0.476 175.618 176.094 -0.001 0.000 1.042 85 V CA -0.914 61.367 62.300 -0.031 0.000 0.872 85 V CB 1.516 33.316 31.823 -0.039 0.000 0.998 85 V HN 0.706 nan 8.190 nan 0.000 0.423 86 L N 2.422 123.637 121.223 -0.013 0.000 2.439 86 L HA 0.452 4.792 4.340 -0.000 0.000 0.261 86 L C -0.014 176.935 176.870 0.132 0.000 1.153 86 L CA -0.689 54.174 54.840 0.038 0.000 0.808 86 L CB 0.688 42.763 42.059 0.026 0.000 1.126 86 L HN 0.598 nan 8.230 nan 0.000 0.460 87 D N 0.625 121.093 120.400 0.114 0.000 2.450 87 D HA 0.174 4.814 4.640 -0.000 0.000 0.247 87 D C -0.008 176.382 176.300 0.150 0.000 1.162 87 D CA 0.493 54.559 54.000 0.110 0.000 0.879 87 D CB 0.315 41.121 40.800 0.010 0.000 1.163 87 D HN 0.422 nan 8.370 nan 0.000 0.472 88 H N 0.064 119.077 119.070 -0.096 0.000 3.220 88 H HA 0.499 5.055 4.556 -0.000 0.000 0.299 88 H C -0.659 174.532 175.328 -0.230 0.000 1.604 88 H CA -0.781 55.224 56.048 -0.071 0.000 1.260 88 H CB 0.981 30.749 29.762 0.010 0.000 1.846 88 H HN 0.374 nan 8.280 nan 0.000 0.632 89 H N -0.803 118.274 119.070 0.011 0.000 2.747 89 H HA 0.614 5.170 4.556 -0.000 0.000 0.371 89 H C -0.910 174.430 175.328 0.020 0.000 1.161 89 H CA -0.747 55.274 56.048 -0.045 0.000 1.167 89 H CB 3.162 32.937 29.762 0.021 0.000 1.732 89 H HN 0.327 nan 8.280 nan 0.000 0.544 90 V N 0.683 120.679 119.914 0.137 0.000 3.007 90 V HA 0.606 4.725 4.120 -0.000 0.000 0.311 90 V C -0.826 175.383 176.094 0.192 0.000 1.120 90 V CA -0.663 61.731 62.300 0.158 0.000 0.980 90 V CB 1.924 33.819 31.823 0.121 0.000 1.033 90 V HN 0.953 nan 8.190 nan 0.000 0.429 91 A N 4.916 127.853 122.820 0.196 0.000 2.362 91 A HA 0.641 4.961 4.320 -0.000 0.000 0.276 91 A C -1.202 176.546 177.584 0.273 0.000 1.153 91 A CA 0.016 52.191 52.037 0.231 0.000 0.813 91 A CB -0.040 19.085 19.000 0.208 0.000 1.081 91 A HN 1.101 nan 8.150 nan 0.000 0.507 92 Y N 2.247 122.636 120.300 0.148 0.000 2.391 92 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 92 Y C -1.205 174.743 175.900 0.079 0.000 0.965 92 Y CA -1.110 57.050 58.100 0.099 0.000 1.067 92 Y CB 1.529 40.016 38.460 0.045 0.000 1.199 92 Y HN 0.660 nan 8.280 nan 0.000 0.450 93 F N 7.301 126.940 119.950 -0.518 0.000 2.411 93 F HA 0.555 5.082 4.527 -0.000 0.000 0.352 93 F C -0.807 174.692 175.800 -0.502 0.000 1.123 93 F CA -0.766 56.885 58.000 -0.583 0.000 1.044 93 F CB 0.637 39.251 39.000 -0.644 0.000 1.135 93 F HN 0.439 nan 8.300 nan 0.000 0.461 94 R N 8.204 128.168 120.500 -0.893 0.000 2.272 94 R HA 0.386 4.726 4.340 -0.000 0.000 0.323 94 R C -2.857 172.890 176.300 -0.922 0.000 1.002 94 R CA -2.263 53.494 56.100 -0.572 0.000 0.900 94 R CB 0.852 31.114 30.300 -0.064 0.000 1.151 94 R HN 0.416 nan 8.270 nan 0.000 0.507 95 P HA -0.085 nan 4.420 nan 0.000 0.263 95 P C -0.098 177.025 177.300 -0.294 0.000 1.168 95 P CA 0.574 63.319 63.100 -0.593 0.000 0.759 95 P CB 0.577 32.130 31.700 -0.246 0.000 0.782 96 G N 2.148 110.839 108.800 -0.182 0.000 2.477 96 G HA2 0.180 4.139 3.960 -0.000 0.000 0.304 96 G HA3 0.180 4.139 3.960 -0.000 0.000 0.304 96 G C 0.795 175.693 174.900 -0.003 0.000 1.175 96 G CA -0.571 44.506 45.100 -0.038 0.000 0.907 96 G HN 0.430 nan 8.290 nan 0.000 0.509 97 K N -0.489 119.922 120.400 0.019 0.000 2.001 97 K HA -0.246 4.073 4.320 -0.000 0.000 0.223 97 K C 1.952 178.571 176.600 0.032 0.000 1.055 97 K CA 2.478 58.775 56.287 0.016 0.000 0.965 97 K CB -0.338 32.172 32.500 0.016 0.000 0.730 97 K HN 0.566 nan 8.250 nan 0.000 0.449 98 D N 0.075 120.510 120.400 0.059 0.000 2.127 98 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 98 D C 1.976 178.318 176.300 0.069 0.000 1.000 98 D CA 1.588 55.631 54.000 0.072 0.000 0.839 98 D CB -0.226 40.639 40.800 0.108 0.000 0.955 98 D HN 0.214 nan 8.370 nan 0.000 0.446 99 L N 1.035 122.295 121.223 0.061 0.000 1.989 99 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 99 L C 2.246 179.141 176.870 0.042 0.000 1.071 99 L CA 2.094 56.949 54.840 0.026 0.000 0.749 99 L CB -0.829 41.174 42.059 -0.094 0.000 0.890 99 L HN 0.035 nan 8.230 nan 0.000 0.431 100 K N -0.707 119.716 120.400 0.039 0.000 2.152 100 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 100 K C 1.794 178.491 176.600 0.161 0.000 1.048 100 K CA 1.878 58.224 56.287 0.099 0.000 0.933 100 K CB -0.071 32.476 32.500 0.079 0.000 0.721 100 K HN 0.568 nan 8.250 nan 0.000 0.447 101 E N -0.329 119.926 120.200 0.091 0.000 2.190 101 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 101 E C 1.975 178.640 176.600 0.109 0.000 0.978 101 E CA 0.325 56.771 56.400 0.076 0.000 0.839 101 E CB 0.183 29.885 29.700 0.003 0.000 0.787 101 E HN 0.277 nan 8.360 nan 0.000 0.473 102 R N 0.411 120.967 120.500 0.093 0.000 2.236 102 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 102 R C 1.967 178.327 176.300 0.099 0.000 1.036 102 R CA 0.453 56.604 56.100 0.086 0.000 1.001 102 R CB 0.246 30.589 30.300 0.072 0.000 0.896 102 R HN 0.003 nan 8.270 nan 0.000 0.464 103 V N -0.303 119.682 119.914 0.118 0.000 3.125 103 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 103 V C 1.767 177.940 176.094 0.131 0.000 1.113 103 V CA 0.274 62.632 62.300 0.098 0.000 1.106 103 V CB -0.241 31.620 31.823 0.063 0.000 0.768 103 V HN 0.479 nan 8.190 nan 0.000 0.468 104 W N 2.047 123.345 121.300 -0.003 0.000 2.292 104 W HA -0.167 4.493 4.660 -0.000 0.000 0.330 104 W C 1.366 177.884 176.519 -0.001 0.000 1.264 104 W CA 2.106 59.449 57.345 -0.003 0.000 1.235 104 W CB -0.583 28.875 29.460 -0.003 0.000 1.164 104 W HN 0.332 nan 8.180 nan 0.000 0.461 105 G N 1.370 110.359 108.800 0.315 0.000 2.807 105 G HA2 0.436 4.396 3.960 -0.000 0.000 0.316 105 G HA3 0.436 4.396 3.960 -0.000 0.000 0.316 105 G C -1.019 173.931 174.900 0.083 0.000 0.900 105 G CA -0.503 44.704 45.100 0.178 0.000 1.499 105 G HN 0.067 nan 8.290 nan 0.000 0.484 106 I N 1.079 121.664 120.570 0.024 0.000 2.569 106 I HA 0.509 4.679 4.170 -0.000 0.000 0.296 106 I C 0.788 176.902 176.117 -0.004 0.000 1.028 106 I CA -0.974 60.333 61.300 0.012 0.000 1.082 106 I CB 2.044 40.044 38.000 -0.000 0.000 1.264 106 I HN 0.476 nan 8.210 nan 0.000 0.429 107 K N 0.000 120.402 120.400 0.003 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 107 K CB 0.000 nan 32.500 nan 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543