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 2o5i_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYPVE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.033 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 3 E N 0.799 120.968 120.200 -0.051 0.000 2.250 3 E HA 0.572 4.923 4.350 0.002 0.000 0.265 3 E C -2.439 174.116 176.600 -0.074 0.000 1.033 3 E CA -1.630 54.736 56.400 -0.057 0.000 0.888 3 E CB 0.281 29.944 29.700 -0.063 0.000 1.151 3 E HN 0.331 nan 8.360 nan 0.000 0.412 4 P HA 0.052 nan 4.420 nan 0.000 0.262 4 P C 0.054 177.298 177.300 -0.092 0.000 1.182 4 P CA 0.340 63.402 63.100 -0.062 0.000 0.761 4 P CB 0.224 31.897 31.700 -0.045 0.000 0.795 5 G N 3.488 112.236 108.800 -0.087 0.000 2.318 5 G HA2 -0.298 3.663 3.960 0.002 0.000 0.272 5 G HA3 -0.298 3.663 3.960 0.002 0.000 0.272 5 G C 0.905 175.700 174.900 -0.176 0.000 0.845 5 G CA 0.395 45.433 45.100 -0.103 0.000 1.153 5 G HN 0.617 nan 8.290 nan 0.000 0.460 6 I N -0.715 119.699 120.570 -0.260 0.000 2.315 6 I HA -0.068 4.103 4.170 0.002 0.000 0.248 6 I C 2.060 177.800 176.117 -0.630 0.000 1.117 6 I CA 1.988 62.979 61.300 -0.516 0.000 1.404 6 I CB -0.035 37.596 38.000 -0.614 0.000 1.071 6 I HN 0.305 nan 8.210 nan 0.000 0.419 7 D N 0.813 121.018 120.400 -0.326 0.000 2.097 7 D HA -0.193 4.448 4.640 0.002 0.000 0.195 7 D C 2.135 178.406 176.300 -0.049 0.000 0.989 7 D CA 1.365 55.293 54.000 -0.120 0.000 0.827 7 D CB -0.048 40.735 40.800 -0.029 0.000 0.966 7 D HN 0.425 nan 8.370 nan 0.000 0.456 8 K N 0.470 120.830 120.400 -0.068 0.000 2.034 8 K HA -0.171 4.150 4.320 0.002 0.000 0.214 8 K C 2.423 179.015 176.600 -0.014 0.000 1.051 8 K CA 0.890 57.161 56.287 -0.026 0.000 0.931 8 K CB -0.366 32.114 32.500 -0.034 0.000 0.715 8 K HN 0.119 nan 8.250 nan 0.000 0.446 9 L N 0.294 121.470 121.223 -0.077 0.000 1.970 9 L HA -0.199 4.142 4.340 0.002 0.000 0.212 9 L C 2.455 179.358 176.870 0.055 0.000 1.071 9 L CA 1.602 56.405 54.840 -0.062 0.000 0.751 9 L CB -0.496 41.467 42.059 -0.159 0.000 0.889 9 L HN 0.190 nan 8.230 nan 0.000 0.432 10 F N -0.398 119.518 119.950 -0.056 0.000 2.115 10 F HA -0.291 4.237 4.527 0.002 0.000 0.300 10 F C 2.387 178.158 175.800 -0.048 0.000 1.092 10 F CA 0.618 58.577 58.000 -0.068 0.000 1.245 10 F CB -0.693 38.269 39.000 -0.064 0.000 0.995 10 F HN 0.230 nan 8.300 nan 0.000 0.481 11 G N -0.140 108.767 108.800 0.178 0.000 2.471 11 G HA2 -0.189 3.772 3.960 0.002 0.000 0.219 11 G HA3 -0.189 3.772 3.960 0.002 0.000 0.219 11 G C 1.424 176.383 174.900 0.098 0.000 1.125 11 G CA 0.426 45.590 45.100 0.107 0.000 0.775 11 G HN 0.303 nan 8.290 nan 0.000 0.548 12 M N 0.193 119.856 119.600 0.104 0.000 2.562 12 M HA 0.173 4.654 4.480 0.002 0.000 0.257 12 M C -0.018 176.399 176.300 0.196 0.000 1.099 12 M CA 0.357 55.751 55.300 0.158 0.000 1.099 12 M CB 0.266 32.960 32.600 0.156 0.000 1.427 12 M HN -0.094 nan 8.290 nan 0.000 0.489 13 V N 0.501 120.466 119.914 0.084 0.000 2.960 13 V HA 0.134 4.255 4.120 0.002 0.000 0.315 13 V C 0.699 176.828 176.094 0.058 0.000 1.087 13 V CA -0.823 61.516 62.300 0.064 0.000 0.982 13 V CB 1.783 33.550 31.823 -0.093 0.000 1.039 13 V HN 0.259 nan 8.190 nan 0.000 0.437 14 D N 0.451 120.894 120.400 0.072 0.000 2.183 14 D HA -0.055 4.586 4.640 0.002 0.000 0.203 14 D C 0.754 177.045 176.300 -0.015 0.000 0.969 14 D CA 0.971 54.995 54.000 0.040 0.000 0.842 14 D CB 0.567 41.404 40.800 0.061 0.000 0.957 14 D HN 0.416 nan 8.370 nan 0.000 0.484 15 S N -0.960 114.715 115.700 -0.041 0.000 2.548 15 S HA 0.268 4.739 4.470 0.002 0.000 0.276 15 S C 0.440 174.921 174.600 -0.199 0.000 1.129 15 S CA -0.793 57.341 58.200 -0.110 0.000 0.931 15 S CB 2.124 65.299 63.200 -0.041 0.000 1.068 15 S HN 0.118 nan 8.310 nan 0.000 0.480 16 K N 2.909 123.060 120.400 -0.414 0.000 2.034 16 K HA -0.195 4.126 4.320 0.002 0.000 0.214 16 K C 0.768 177.121 176.600 -0.412 0.000 1.051 16 K CA 2.260 58.185 56.287 -0.604 0.000 0.931 16 K CB -0.470 31.400 32.500 -1.049 0.000 0.715 16 K HN 0.765 nan 8.250 nan 0.000 0.446 17 Y N 0.656 120.909 120.300 -0.079 0.000 2.497 17 Y HA -0.058 4.494 4.550 0.002 0.000 0.292 17 Y C 2.504 178.388 175.900 -0.028 0.000 1.137 17 Y CA 1.132 59.208 58.100 -0.040 0.000 1.285 17 Y CB -0.436 38.002 38.460 -0.036 0.000 0.991 17 Y HN 0.200 nan 8.280 nan 0.000 0.556 18 R N 0.450 120.979 120.500 0.049 0.000 2.062 18 R HA -0.132 4.209 4.340 0.002 0.000 0.229 18 R C 2.178 178.453 176.300 -0.041 0.000 1.128 18 R CA 1.141 57.252 56.100 0.017 0.000 0.960 18 R CB -0.542 29.760 30.300 0.003 0.000 0.855 18 R HN 0.359 nan 8.270 nan 0.000 0.432 19 L N 0.887 122.065 121.223 -0.076 0.000 2.081 19 L HA -0.171 4.170 4.340 0.002 0.000 0.212 19 L C 1.848 178.700 176.870 -0.030 0.000 1.080 19 L CA 2.203 56.981 54.840 -0.103 0.000 0.754 19 L CB -0.842 41.212 42.059 -0.008 0.000 0.893 19 L HN 0.161 nan 8.230 nan 0.000 0.433 20 T N -0.767 113.811 114.554 0.039 0.000 2.708 20 T HA -0.159 4.193 4.350 0.002 0.000 0.266 20 T C 1.923 176.647 174.700 0.040 0.000 1.037 20 T CA 1.815 63.956 62.100 0.068 0.000 1.146 20 T CB -0.348 68.601 68.868 0.136 0.000 0.865 20 T HN 0.268 nan 8.240 nan 0.000 0.435 21 V N 1.338 121.274 119.914 0.037 0.000 2.255 21 V HA -0.181 3.940 4.120 0.002 0.000 0.247 21 V C 2.636 178.737 176.094 0.012 0.000 1.051 21 V CA 1.548 63.865 62.300 0.029 0.000 1.018 21 V CB -1.012 30.833 31.823 0.035 0.000 0.641 21 V HN 0.310 nan 8.190 nan 0.000 0.445 22 V N 0.032 119.933 119.914 -0.021 0.000 2.219 22 V HA -0.271 3.850 4.120 0.002 0.000 0.248 22 V C 2.457 178.542 176.094 -0.015 0.000 1.053 22 V CA 2.299 64.577 62.300 -0.037 0.000 1.009 22 V CB -0.766 30.948 31.823 -0.181 0.000 0.636 22 V HN 0.412 nan 8.190 nan 0.000 0.445 23 V N 0.380 120.279 119.914 -0.026 0.000 2.380 23 V HA -0.303 3.818 4.120 0.002 0.000 0.251 23 V C 2.646 178.752 176.094 0.020 0.000 1.063 23 V CA 2.166 64.467 62.300 0.002 0.000 1.055 23 V CB -1.352 30.475 31.823 0.006 0.000 0.657 23 V HN 0.579 nan 8.190 nan 0.000 0.455 24 A N -0.064 122.768 122.820 0.020 0.000 1.872 24 A HA -0.169 4.153 4.320 0.002 0.000 0.214 24 A C 2.286 179.882 177.584 0.020 0.000 1.187 24 A CA 1.634 53.684 52.037 0.022 0.000 0.614 24 A CB -0.394 18.620 19.000 0.023 0.000 0.826 24 A HN 0.535 nan 8.150 nan 0.000 0.442 25 K N -0.797 119.617 120.400 0.023 0.000 2.209 25 K HA -0.148 4.174 4.320 0.002 0.000 0.204 25 K C 2.193 178.810 176.600 0.029 0.000 1.048 25 K CA 1.400 57.703 56.287 0.028 0.000 0.940 25 K CB -0.091 32.432 32.500 0.038 0.000 0.729 25 K HN 0.312 nan 8.250 nan 0.000 0.451 26 R N 1.450 121.967 120.500 0.027 0.000 2.093 26 R HA 0.043 4.384 4.340 0.002 0.000 0.224 26 R C 1.904 178.206 176.300 0.003 0.000 1.101 26 R CA 1.428 57.541 56.100 0.023 0.000 0.979 26 R CB -0.542 29.777 30.300 0.032 0.000 0.877 26 R HN 0.126 nan 8.270 nan 0.000 0.441 27 A N 0.339 123.166 122.820 0.012 0.000 2.015 27 A HA -0.123 4.198 4.320 0.002 0.000 0.219 27 A C 1.992 179.570 177.584 -0.009 0.000 1.163 27 A CA 1.195 53.240 52.037 0.013 0.000 0.646 27 A CB -0.371 18.650 19.000 0.035 0.000 0.806 27 A HN 0.509 nan 8.150 nan 0.000 0.448 28 Q N -0.412 119.377 119.800 -0.018 0.000 1.993 28 Q HA -0.246 4.095 4.340 0.002 0.000 0.202 28 Q C 2.307 178.236 176.000 -0.119 0.000 0.984 28 Q CA 1.915 57.690 55.803 -0.047 0.000 0.837 28 Q CB -0.280 28.442 28.738 -0.026 0.000 0.902 28 Q HN 0.786 nan 8.270 nan 0.000 0.423 29 Q N 0.262 120.003 119.800 -0.098 0.000 2.170 29 Q HA -0.169 4.172 4.340 0.002 0.000 0.203 29 Q C 2.126 177.999 176.000 -0.212 0.000 0.976 29 Q CA 0.866 56.566 55.803 -0.172 0.000 0.858 29 Q CB -0.158 28.677 28.738 0.161 0.000 0.907 29 Q HN 0.249 nan 8.270 nan 0.000 0.433 30 L N 0.237 121.372 121.223 -0.146 0.000 2.079 30 L HA -0.212 4.129 4.340 0.002 0.000 0.210 30 L C 1.933 178.726 176.870 -0.129 0.000 1.081 30 L CA 1.460 56.153 54.840 -0.245 0.000 0.752 30 L CB -0.132 41.723 42.059 -0.339 0.000 0.896 30 L HN 0.188 nan 8.230 nan 0.000 0.433 31 L N -1.914 119.305 121.223 -0.007 0.000 2.071 31 L HA -0.073 4.268 4.340 0.002 0.000 0.201 31 L C 2.555 179.384 176.870 -0.068 0.000 1.076 31 L CA 0.890 55.778 54.840 0.079 0.000 0.755 31 L CB -0.723 41.343 42.059 0.012 0.000 0.915 31 L HN 0.089 nan 8.230 nan 0.000 0.445 32 R N 0.249 120.614 120.500 -0.226 0.000 2.196 32 R HA -0.226 4.116 4.340 0.002 0.000 0.227 32 R C 2.086 178.238 176.300 -0.247 0.000 1.108 32 R CA 2.266 58.174 56.100 -0.321 0.000 0.884 32 R CB -0.569 29.376 30.300 -0.592 0.000 0.839 32 R HN 0.436 nan 8.270 nan 0.000 0.431 33 H N -0.244 118.828 119.070 0.003 0.000 2.574 33 H HA 0.226 4.783 4.556 0.002 0.000 0.277 33 H C 0.608 175.965 175.328 0.049 0.000 1.058 33 H CA 0.902 56.964 56.048 0.023 0.000 1.171 33 H CB -0.721 29.037 29.762 -0.007 0.000 1.304 33 H HN 0.602 nan 8.280 nan 0.000 0.620 34 G N 0.419 109.265 108.800 0.076 0.000 2.911 34 G HA2 -0.213 3.749 3.960 0.002 0.000 0.686 34 G HA3 -0.213 3.749 3.960 0.002 0.000 0.686 34 G C -0.315 174.644 174.900 0.097 0.000 1.136 34 G CA -0.523 44.642 45.100 0.108 0.000 0.764 34 G HN 0.236 nan 8.290 nan 0.000 0.626 35 F N 1.394 121.312 119.950 -0.053 0.000 2.802 35 F HA 0.209 4.737 4.527 0.002 0.000 0.300 35 F C 2.276 178.051 175.800 -0.042 0.000 1.168 35 F CA 0.880 58.805 58.000 -0.125 0.000 1.433 35 F CB 0.338 39.206 39.000 -0.220 0.000 1.115 35 F HN 0.389 nan 8.300 nan 0.000 0.582 36 K N -0.264 120.179 120.400 0.073 0.000 2.444 36 K HA 0.064 4.385 4.320 0.002 0.000 0.193 36 K C 0.088 176.737 176.600 0.082 0.000 1.024 36 K CA 0.113 56.468 56.287 0.113 0.000 1.077 36 K CB -0.520 32.085 32.500 0.175 0.000 0.833 36 K HN 0.159 nan 8.250 nan 0.000 0.517 37 N N 2.517 121.193 118.700 -0.040 0.000 3.059 37 N HA -0.050 4.691 4.740 0.002 0.000 0.321 37 N C -0.034 175.387 175.510 -0.148 0.000 1.224 37 N CA 0.350 53.285 53.050 -0.191 0.000 1.197 37 N CB -0.029 38.188 38.487 -0.450 0.000 1.453 37 N HN 0.169 nan 8.380 nan 0.000 0.544 38 T N -2.815 111.743 114.554 0.006 0.000 2.940 38 T HA 0.480 4.832 4.350 0.002 0.000 0.288 38 T C 0.673 175.412 174.700 0.066 0.000 1.045 38 T CA -0.850 61.281 62.100 0.051 0.000 1.018 38 T CB 1.295 70.268 68.868 0.176 0.000 1.151 38 T HN -0.023 nan 8.240 nan 0.000 0.529 39 V N 0.533 120.476 119.914 0.048 0.000 3.176 39 V HA 0.448 4.569 4.120 0.002 0.000 0.332 39 V C -0.125 175.978 176.094 0.016 0.000 1.414 39 V CA -0.296 62.029 62.300 0.041 0.000 1.133 39 V CB -0.691 31.155 31.823 0.037 0.000 1.088 39 V HN 0.736 nan 8.190 nan 0.000 0.473 40 L N -1.592 119.628 121.223 -0.005 0.000 2.742 40 L HA 0.507 4.848 4.340 0.002 0.000 0.317 40 L C 1.103 177.925 176.870 -0.081 0.000 1.306 40 L CA 0.347 55.164 54.840 -0.038 0.000 0.692 40 L CB -0.405 41.626 42.059 -0.046 0.000 1.065 40 L HN 0.116 nan 8.230 nan 0.000 0.538 41 E N 0.265 120.427 120.200 -0.063 0.000 2.060 41 E HA 0.114 4.465 4.350 0.002 0.000 0.189 41 E C -1.257 175.270 176.600 -0.121 0.000 0.974 41 E CA 0.831 57.171 56.400 -0.099 0.000 0.808 41 E CB -1.311 28.375 29.700 -0.023 0.000 0.768 41 E HN 0.394 nan 8.360 nan 0.000 0.453 42 P HA -0.299 nan 4.420 nan 0.000 0.234 42 P C 1.328 178.554 177.300 -0.123 0.000 0.905 42 P CA 2.702 65.745 63.100 -0.095 0.000 1.088 42 P CB -0.372 31.291 31.700 -0.060 0.000 0.681 43 E N 0.338 120.486 120.200 -0.087 0.000 1.992 43 E HA -0.153 4.198 4.350 0.002 0.000 0.202 43 E C 0.426 176.983 176.600 -0.071 0.000 1.007 43 E CA 1.058 57.414 56.400 -0.074 0.000 0.857 43 E CB -0.704 28.967 29.700 -0.048 0.000 0.796 43 E HN 0.327 nan 8.360 nan 0.000 0.486 44 E N 0.842 121.009 120.200 -0.054 0.000 2.134 44 E HA 0.340 4.691 4.350 0.002 0.000 0.278 44 E C -0.578 175.984 176.600 -0.063 0.000 0.959 44 E CA -0.450 55.927 56.400 -0.037 0.000 0.783 44 E CB 1.380 31.065 29.700 -0.026 0.000 1.095 44 E HN 0.143 nan 8.360 nan 0.000 0.399 45 R N 3.384 123.859 120.500 -0.042 0.000 2.810 45 R HA 0.440 4.781 4.340 0.002 0.000 0.266 45 R C -2.663 173.584 176.300 -0.088 0.000 1.061 45 R CA -2.012 54.017 56.100 -0.118 0.000 0.943 45 R CB 1.058 31.270 30.300 -0.147 0.000 1.237 45 R HN 0.316 nan 8.270 nan 0.000 0.459 46 P HA 0.049 nan 4.420 nan 0.000 0.266 46 P C -1.403 175.838 177.300 -0.098 0.000 1.193 46 P CA 0.537 63.449 63.100 -0.314 0.000 0.770 46 P CB 0.366 31.520 31.700 -0.910 0.000 0.836 47 K N 1.602 121.924 120.400 -0.130 0.000 2.557 47 K HA 0.632 4.953 4.320 0.002 0.000 0.257 47 K C -1.250 175.238 176.600 -0.187 0.000 0.933 47 K CA -0.930 55.172 56.287 -0.309 0.000 0.820 47 K CB 1.759 34.120 32.500 -0.232 0.000 1.330 47 K HN 0.361 nan 8.250 nan 0.000 0.432 48 M N 1.577 121.037 119.600 -0.233 0.000 2.777 48 M HA 0.310 4.791 4.480 0.002 0.000 0.307 48 M C -0.965 175.253 176.300 -0.137 0.000 1.228 48 M CA -0.240 54.981 55.300 -0.132 0.000 0.871 48 M CB 2.376 34.921 32.600 -0.091 0.000 1.721 48 M HN 0.749 nan 8.290 nan 0.000 0.487 49 Q N -0.033 119.718 119.800 -0.082 0.000 2.135 49 Q HA 0.243 4.584 4.340 0.002 0.000 0.231 49 Q C 0.499 176.471 176.000 -0.046 0.000 0.817 49 Q CA 0.011 55.774 55.803 -0.066 0.000 1.073 49 Q CB 0.682 29.393 28.738 -0.045 0.000 1.176 49 Q HN 0.890 nan 8.270 nan 0.000 0.478 50 T N 0.153 114.680 114.554 -0.045 0.000 3.035 50 T HA 0.122 4.474 4.350 0.002 0.000 0.268 50 T C 0.522 175.209 174.700 -0.022 0.000 1.109 50 T CA 0.977 63.060 62.100 -0.029 0.000 1.119 50 T CB -0.103 68.749 68.868 -0.026 0.000 0.900 50 T HN 0.376 nan 8.240 nan 0.000 0.503 51 L N -3.408 117.796 121.223 -0.033 0.000 2.947 51 L HA 0.588 4.929 4.340 0.002 0.000 0.272 51 L C -0.712 176.120 176.870 -0.064 0.000 1.071 51 L CA -0.992 53.835 54.840 -0.022 0.000 0.987 51 L CB 1.035 43.093 42.059 -0.003 0.000 1.577 51 L HN -0.504 nan 8.230 nan 0.000 0.373 52 E N 0.202 120.370 120.200 -0.054 0.000 2.437 52 E HA 0.155 4.506 4.350 0.002 0.000 0.189 52 E C 1.606 177.881 176.600 -0.542 0.000 1.054 52 E CA 0.633 56.891 56.400 -0.237 0.000 0.874 52 E CB 0.387 30.076 29.700 -0.019 0.000 1.011 52 E HN 0.911 nan 8.360 nan 0.000 0.474 53 G N 1.450 110.124 108.800 -0.209 0.000 2.659 53 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 53 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 53 G C 1.399 176.217 174.900 -0.137 0.000 1.105 53 G CA 0.253 45.289 45.100 -0.107 0.000 0.727 53 G HN 0.345 nan 8.290 nan 0.000 0.583 54 L N -0.485 120.570 121.223 -0.280 0.000 2.450 54 L HA 0.040 4.381 4.340 0.002 0.000 0.224 54 L C 2.152 179.184 176.870 0.270 0.000 1.149 54 L CA 0.473 55.293 54.840 -0.033 0.000 0.816 54 L CB -0.232 41.807 42.059 -0.033 0.000 0.932 54 L HN 0.359 nan 8.230 nan 0.000 0.449 55 F N -0.691 119.438 119.950 0.297 0.000 2.449 55 F HA -0.261 4.267 4.527 0.002 0.000 0.299 55 F C 2.215 178.347 175.800 0.554 0.000 1.092 55 F CA 0.752 58.979 58.000 0.377 0.000 1.446 55 F CB -0.071 39.042 39.000 0.188 0.000 1.084 55 F HN 0.282 nan 8.300 nan 0.000 0.567 56 D N -0.404 120.289 120.400 0.488 0.000 2.856 56 D HA 0.000 4.641 4.640 0.002 0.000 0.283 56 D C 0.068 176.310 176.300 -0.096 0.000 1.051 56 D CA 1.055 55.225 54.000 0.283 0.000 0.965 56 D CB 0.358 41.249 40.800 0.152 0.000 1.201 56 D HN 0.238 nan 8.370 nan 0.000 0.474 57 D N -0.791 119.425 120.400 -0.306 0.000 2.969 57 D HA 0.167 4.808 4.640 0.002 0.000 0.317 57 D C -2.051 173.895 176.300 -0.591 0.000 1.650 57 D CA -0.436 53.033 54.000 -0.885 0.000 0.789 57 D CB 0.870 41.270 40.800 -0.667 0.000 1.277 57 D HN 0.113 nan 8.370 nan 0.000 0.463 58 P HA 0.009 nan 4.420 nan 0.000 0.196 58 P C -0.256 176.931 177.300 -0.188 0.000 1.130 58 P CA 0.486 63.489 63.100 -0.162 0.000 0.860 58 P CB 0.329 32.025 31.700 -0.006 0.000 0.705 59 N N -1.344 117.331 118.700 -0.041 0.000 2.421 59 N HA 0.349 5.090 4.740 0.002 0.000 0.285 59 N C 0.599 176.111 175.510 0.003 0.000 1.027 59 N CA -0.298 52.744 53.050 -0.014 0.000 0.918 59 N CB 1.444 39.973 38.487 0.070 0.000 1.152 59 N HN -0.005 nan 8.380 nan 0.000 0.485 60 A N 2.334 125.153 122.820 -0.001 0.000 1.825 60 A HA -0.127 4.195 4.320 0.002 0.000 0.214 60 A C 2.039 179.706 177.584 0.139 0.000 1.206 60 A CA 1.734 53.838 52.037 0.111 0.000 0.609 60 A CB -1.081 17.977 19.000 0.096 0.000 0.851 60 A HN 0.617 nan 8.150 nan 0.000 0.445 61 V N -2.292 117.688 119.914 0.109 0.000 2.720 61 V HA -0.148 3.974 4.120 0.002 0.000 0.256 61 V C 2.001 178.193 176.094 0.164 0.000 1.082 61 V CA 2.690 65.058 62.300 0.113 0.000 1.101 61 V CB -1.782 30.082 31.823 0.069 0.000 0.693 61 V HN 0.439 nan 8.190 nan 0.000 0.479 62 T N -0.444 114.239 114.554 0.216 0.000 2.881 62 T HA -0.144 4.207 4.350 0.002 0.000 0.270 62 T C 1.319 176.207 174.700 0.312 0.000 1.068 62 T CA 2.189 64.432 62.100 0.238 0.000 1.131 62 T CB -0.381 68.644 68.868 0.261 0.000 0.871 62 T HN 0.759 nan 8.240 nan 0.000 0.479 63 W N 1.323 122.664 121.300 0.069 0.000 2.444 63 W HA 0.330 4.991 4.660 0.002 0.000 0.308 63 W C 2.808 179.330 176.519 0.004 0.000 1.183 63 W CA -0.043 57.328 57.345 0.044 0.000 1.340 63 W CB -1.420 28.065 29.460 0.042 0.000 1.138 63 W HN 0.184 nan 8.180 nan 0.000 0.510 64 A N 0.293 123.260 122.820 0.245 0.000 1.903 64 A HA -0.303 4.018 4.320 0.002 0.000 0.219 64 A C 2.033 179.666 177.584 0.082 0.000 1.191 64 A CA 2.709 54.818 52.037 0.121 0.000 0.638 64 A CB -1.006 18.043 19.000 0.083 0.000 0.823 64 A HN 0.282 nan 8.150 nan 0.000 0.451 65 M N -1.791 117.855 119.600 0.077 0.000 2.067 65 M HA -0.173 4.308 4.480 0.002 0.000 0.260 65 M C 2.299 178.612 176.300 0.022 0.000 1.069 65 M CA 2.137 57.456 55.300 0.032 0.000 1.117 65 M CB -0.306 32.308 32.600 0.022 0.000 1.334 65 M HN 0.273 nan 8.290 nan 0.000 0.407 66 K N 0.489 120.908 120.400 0.031 0.000 2.211 66 K HA -0.140 4.181 4.320 0.002 0.000 0.204 66 K C 1.576 178.175 176.600 -0.003 0.000 1.047 66 K CA 1.364 57.648 56.287 -0.005 0.000 0.935 66 K CB 0.006 32.480 32.500 -0.043 0.000 0.728 66 K HN 0.395 nan 8.250 nan 0.000 0.452 67 E N -0.719 119.497 120.200 0.025 0.000 2.042 67 E HA -0.094 4.258 4.350 0.002 0.000 0.189 67 E C 1.644 178.270 176.600 0.042 0.000 0.974 67 E CA 0.745 57.164 56.400 0.031 0.000 0.806 67 E CB -0.049 29.682 29.700 0.052 0.000 0.769 67 E HN 0.045 nan 8.360 nan 0.000 0.451 68 L N 0.880 122.133 121.223 0.050 0.000 2.187 68 L HA -0.177 4.164 4.340 0.002 0.000 0.213 68 L C 2.242 179.145 176.870 0.054 0.000 1.100 68 L CA 1.082 55.961 54.840 0.064 0.000 0.765 68 L CB -0.464 41.608 42.059 0.023 0.000 0.904 68 L HN 0.134 nan 8.230 nan 0.000 0.437 69 L N -1.415 119.822 121.223 0.023 0.000 2.362 69 L HA -0.055 4.286 4.340 0.002 0.000 0.219 69 L C 0.970 177.853 176.870 0.022 0.000 1.134 69 L CA 0.780 55.627 54.840 0.011 0.000 0.807 69 L CB -0.383 41.669 42.059 -0.011 0.000 0.927 69 L HN 0.236 nan 8.230 nan 0.000 0.447 70 T N -1.994 112.577 114.554 0.028 0.000 2.902 70 T HA 0.447 4.798 4.350 0.002 0.000 0.280 70 T C 0.774 175.502 174.700 0.047 0.000 0.992 70 T CA -0.203 61.913 62.100 0.027 0.000 1.015 70 T CB 1.387 70.263 68.868 0.014 0.000 1.044 70 T HN 0.135 nan 8.240 nan 0.000 0.520 71 G N 0.385 109.207 108.800 0.037 0.000 3.639 71 G HA2 0.110 4.072 3.960 0.002 0.000 0.279 71 G HA3 0.110 4.072 3.960 0.002 0.000 0.279 71 G C 1.184 176.104 174.900 0.034 0.000 1.312 71 G CA -0.599 44.527 45.100 0.043 0.000 1.355 71 G HN 0.504 nan 8.290 nan 0.000 0.595 72 R N -0.553 119.971 120.500 0.041 0.000 2.105 72 R HA 0.187 4.529 4.340 0.002 0.000 0.214 72 R C 0.510 176.835 176.300 0.041 0.000 1.091 72 R CA -0.130 55.989 56.100 0.033 0.000 1.007 72 R CB -0.623 29.697 30.300 0.032 0.000 0.912 72 R HN 0.269 nan 8.270 nan 0.000 0.450 73 L N 1.282 122.548 121.223 0.072 0.000 2.475 73 L HA 0.187 4.528 4.340 0.002 0.000 0.253 73 L C 0.046 176.959 176.870 0.071 0.000 1.198 73 L CA -0.300 54.594 54.840 0.090 0.000 0.814 73 L CB 0.855 42.997 42.059 0.139 0.000 1.134 73 L HN -0.160 nan 8.230 nan 0.000 0.478 74 V N 0.402 120.348 119.914 0.054 0.000 2.524 74 V HA 0.422 4.544 4.120 0.002 0.000 0.297 74 V C -0.922 175.174 176.094 0.003 0.000 1.035 74 V CA -0.651 61.602 62.300 -0.078 0.000 0.867 74 V CB 0.954 32.725 31.823 -0.088 0.000 1.004 74 V HN 0.514 nan 8.190 nan 0.000 0.426 75 F N 1.842 121.802 119.950 0.016 0.000 2.402 75 F HA 1.006 5.534 4.527 0.002 0.000 0.355 75 F C 0.389 176.200 175.800 0.018 0.000 1.123 75 F CA -0.788 57.224 58.000 0.019 0.000 1.021 75 F CB 1.486 40.501 39.000 0.024 0.000 1.160 75 F HN 0.661 nan 8.300 nan 0.000 0.451 76 G N 2.088 110.945 108.800 0.095 0.000 2.730 76 G HA2 0.281 4.242 3.960 0.002 0.000 0.289 76 G HA3 0.281 4.242 3.960 0.002 0.000 0.289 76 G C -0.219 174.731 174.900 0.085 0.000 1.341 76 G CA -0.609 44.521 45.100 0.050 0.000 0.932 76 G HN 0.562 nan 8.290 nan 0.000 0.481 77 E N -0.517 119.721 120.200 0.064 0.000 2.150 77 E HA -0.075 4.276 4.350 0.002 0.000 0.193 77 E C 0.014 176.639 176.600 0.043 0.000 0.985 77 E CA 0.731 57.166 56.400 0.058 0.000 0.814 77 E CB 0.239 29.966 29.700 0.046 0.000 0.752 77 E HN 0.401 nan 8.360 nan 0.000 0.466 78 N N 0.126 118.844 118.700 0.031 0.000 2.824 78 N HA -0.003 4.738 4.740 0.002 0.000 0.224 78 N C 0.165 175.683 175.510 0.013 0.000 1.418 78 N CA 0.019 53.083 53.050 0.022 0.000 0.743 78 N CB 0.529 39.027 38.487 0.018 0.000 1.395 78 N HN 0.022 nan 8.380 nan 0.000 0.548 79 L N 1.871 123.103 121.223 0.015 0.000 2.130 79 L HA 0.443 4.784 4.340 0.002 0.000 0.200 79 L C -0.372 176.501 176.870 0.005 0.000 1.075 79 L CA 1.658 56.501 54.840 0.004 0.000 0.768 79 L CB 0.212 42.274 42.059 0.004 0.000 0.933 79 L HN 0.059 nan 8.230 nan 0.000 0.451 80 V N 1.445 121.365 119.914 0.011 0.000 2.482 80 V HA 0.403 4.524 4.120 0.002 0.000 0.295 80 V C -2.252 173.848 176.094 0.011 0.000 1.026 80 V CA -1.425 60.880 62.300 0.009 0.000 0.856 80 V CB 1.007 32.835 31.823 0.009 0.000 1.001 80 V HN 0.139 nan 8.190 nan 0.000 0.424 81 P HA -0.077 nan 4.420 nan 0.000 0.255 81 P C 1.061 178.368 177.300 0.011 0.000 1.141 81 P CA 0.511 63.617 63.100 0.009 0.000 0.767 81 P CB 0.438 32.142 31.700 0.007 0.000 0.726 82 E N 3.303 123.511 120.200 0.014 0.000 2.246 82 E HA -0.338 4.013 4.350 0.002 0.000 0.232 82 E C 1.267 177.876 176.600 0.015 0.000 1.087 82 E CA 2.308 58.718 56.400 0.016 0.000 0.964 82 E CB -0.773 28.937 29.700 0.016 0.000 0.827 82 E HN 0.700 nan 8.360 nan 0.000 0.476 83 D N -0.086 120.322 120.400 0.013 0.000 2.301 83 D HA -0.058 4.583 4.640 0.002 0.000 0.206 83 D C 1.928 178.233 176.300 0.008 0.000 0.979 83 D CA 0.099 54.107 54.000 0.012 0.000 0.874 83 D CB -0.125 40.682 40.800 0.012 0.000 0.968 83 D HN 0.043 nan 8.370 nan 0.000 0.510 84 R N 0.229 120.733 120.500 0.006 0.000 2.237 84 R HA 0.037 4.379 4.340 0.002 0.000 0.219 84 R C 2.436 178.735 176.300 -0.002 0.000 1.080 84 R CA 0.236 56.338 56.100 0.003 0.000 0.995 84 R CB -0.076 30.226 30.300 0.003 0.000 0.875 84 R HN 0.252 nan 8.270 nan 0.000 0.462 85 L N 0.984 122.205 121.223 -0.004 0.000 2.044 85 L HA -0.203 4.138 4.340 0.002 0.000 0.205 85 L C 2.427 179.271 176.870 -0.043 0.000 1.075 85 L CA 1.404 56.234 54.840 -0.016 0.000 0.747 85 L CB -0.158 41.895 42.059 -0.010 0.000 0.903 85 L HN 0.206 nan 8.230 nan 0.000 0.435 86 Q N -0.509 119.274 119.800 -0.029 0.000 2.224 86 Q HA -0.272 4.069 4.340 0.002 0.000 0.203 86 Q C 2.044 178.027 176.000 -0.029 0.000 0.970 86 Q CA 1.598 57.379 55.803 -0.038 0.000 0.865 86 Q CB -0.362 28.389 28.738 0.021 0.000 0.922 86 Q HN 0.479 nan 8.270 nan 0.000 0.445 87 K N 0.947 121.340 120.400 -0.011 0.000 2.007 87 K HA -0.107 4.215 4.320 0.002 0.000 0.206 87 K C 1.984 178.583 176.600 -0.002 0.000 1.047 87 K CA 1.221 57.508 56.287 -0.000 0.000 0.937 87 K CB 0.166 32.668 32.500 0.004 0.000 0.718 87 K HN 0.206 nan 8.250 nan 0.000 0.438 88 E N 0.321 120.518 120.200 -0.005 0.000 2.204 88 E HA -0.190 4.161 4.350 0.002 0.000 0.194 88 E C 1.922 178.536 176.600 0.024 0.000 0.989 88 E CA 0.943 57.345 56.400 0.004 0.000 0.824 88 E CB -0.023 29.681 29.700 0.007 0.000 0.756 88 E HN 0.295 nan 8.360 nan 0.000 0.477 89 M N 0.987 120.580 119.600 -0.010 0.000 2.132 89 M HA -0.141 4.340 4.480 0.002 0.000 0.263 89 M C 1.662 178.010 176.300 0.079 0.000 1.065 89 M CA 1.563 56.858 55.300 -0.008 0.000 1.122 89 M CB 0.150 32.522 32.600 -0.380 0.000 1.365 89 M HN -0.037 nan 8.290 nan 0.000 0.411 90 E N -0.972 119.241 120.200 0.022 0.000 2.152 90 E HA -0.199 4.152 4.350 0.002 0.000 0.192 90 E C 2.060 178.698 176.600 0.064 0.000 0.983 90 E CA 0.873 57.318 56.400 0.076 0.000 0.818 90 E CB -0.304 29.433 29.700 0.062 0.000 0.758 90 E HN 0.479 nan 8.360 nan 0.000 0.467 91 R N 0.979 121.499 120.500 0.032 0.000 2.081 91 R HA -0.112 4.229 4.340 0.002 0.000 0.235 91 R C 1.812 178.091 176.300 -0.034 0.000 1.131 91 R CA 1.188 57.290 56.100 0.003 0.000 0.960 91 R CB 0.015 30.311 30.300 -0.007 0.000 0.856 91 R HN 0.198 nan 8.270 nan 0.000 0.436 92 L N -0.735 120.448 121.223 -0.067 0.000 2.590 92 L HA 0.173 4.514 4.340 0.002 0.000 0.227 92 L C -0.174 176.432 176.870 -0.440 0.000 1.099 92 L CA -0.148 54.527 54.840 -0.274 0.000 0.872 92 L CB 0.485 42.288 42.059 -0.427 0.000 1.088 92 L HN 0.081 nan 8.230 nan 0.000 0.479 93 Y N -0.419 119.888 120.300 0.012 0.000 2.464 93 Y HA 0.313 4.863 4.550 0.001 0.000 0.326 93 Y C -1.626 174.304 175.900 0.051 0.000 0.969 93 Y CA -1.737 56.384 58.100 0.036 0.000 1.270 93 Y CB 0.922 39.411 38.460 0.050 0.000 1.103 93 Y HN -0.178 nan 8.280 nan 0.000 0.491 94 P HA -0.160 nan 4.420 nan 0.000 0.220 94 P C 1.582 178.934 177.300 0.087 0.000 1.148 94 P CA 1.081 64.233 63.100 0.086 0.000 0.803 94 P CB 0.380 32.111 31.700 0.052 0.000 0.782 95 V N -0.668 119.309 119.914 0.104 0.000 2.546 95 V HA -0.269 3.853 4.120 0.002 0.000 0.254 95 V C 0.753 176.889 176.094 0.070 0.000 1.076 95 V CA 1.258 63.611 62.300 0.089 0.000 1.087 95 V CB -1.543 30.347 31.823 0.113 0.000 0.674 95 V HN 0.372 nan 8.190 nan 0.000 0.470 96 E N 0.000 120.244 120.200 0.074 0.000 2.725 96 E HA 0.000 4.351 4.350 0.002 0.000 0.291 96 E CA 0.000 56.433 56.400 0.056 0.000 0.976 96 E CB 0.000 29.725 29.700 0.042 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440