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 1r5q_1_A DATA FIRST_RESID 4 DATA SEQUENCE EVDQQILLQQ LKSDYRQILL SYFTTDXXLK EKIDKFINAV FCANIPVPEI DATA SEQUENCE IEIHMELIDE FSKQLRLXXX GDXXLMDYRL TLIDILAHLC EAYRGAIF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.599 176.600 -0.002 0.000 1.382 4 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 V N -0.341 119.572 119.914 -0.001 0.000 2.219 5 V HA -0.203 3.917 4.120 0.000 0.000 0.248 5 V C 0.862 176.954 176.094 -0.003 0.000 1.053 5 V CA 2.310 64.608 62.300 -0.002 0.000 1.009 5 V CB -0.594 31.228 31.823 -0.001 0.000 0.636 5 V HN 0.620 nan 8.190 nan 0.000 0.445 6 D N -1.998 118.400 120.400 -0.003 0.000 3.650 6 D HA 0.061 4.702 4.640 0.000 0.000 0.341 6 D C 1.246 177.543 176.300 -0.005 0.000 1.479 6 D CA 0.103 54.100 54.000 -0.005 0.000 0.963 6 D CB 0.159 40.956 40.800 -0.005 0.000 1.449 6 D HN 0.324 nan 8.370 nan 0.000 0.601 7 Q N -0.755 119.041 119.800 -0.007 0.000 2.181 7 Q HA -0.195 4.145 4.340 0.000 0.000 0.205 7 Q C 1.274 177.272 176.000 -0.004 0.000 0.980 7 Q CA 1.285 57.083 55.803 -0.008 0.000 0.862 7 Q CB -0.380 28.352 28.738 -0.010 0.000 0.905 7 Q HN 0.306 nan 8.270 nan 0.000 0.429 8 Q N 0.890 120.688 119.800 -0.002 0.000 2.234 8 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 8 Q C 2.103 178.106 176.000 0.005 0.000 0.980 8 Q CA 1.072 56.876 55.803 0.001 0.000 0.869 8 Q CB -0.276 28.463 28.738 0.001 0.000 0.912 8 Q HN 0.582 nan 8.270 nan 0.000 0.436 9 I N 0.020 120.592 120.570 0.004 0.000 2.163 9 I HA -0.300 3.870 4.170 0.000 0.000 0.243 9 I C 2.183 178.305 176.117 0.010 0.000 1.085 9 I CA 0.961 62.264 61.300 0.006 0.000 1.347 9 I CB -0.283 37.719 38.000 0.004 0.000 1.044 9 I HN 0.197 nan 8.210 nan 0.000 0.408 10 L N 0.642 121.868 121.223 0.005 0.000 2.072 10 L HA -0.094 4.247 4.340 0.000 0.000 0.205 10 L C 2.233 179.112 176.870 0.014 0.000 1.079 10 L CA 1.623 56.467 54.840 0.005 0.000 0.752 10 L CB -0.478 41.576 42.059 -0.008 0.000 0.906 10 L HN 0.107 nan 8.230 nan 0.000 0.436 11 L N -0.716 120.513 121.223 0.010 0.000 2.187 11 L HA -0.192 4.148 4.340 0.000 0.000 0.213 11 L C 2.578 179.468 176.870 0.034 0.000 1.100 11 L CA 0.825 55.676 54.840 0.017 0.000 0.765 11 L CB -0.641 41.422 42.059 0.007 0.000 0.904 11 L HN 0.397 nan 8.230 nan 0.000 0.437 12 Q N -0.272 119.545 119.800 0.029 0.000 2.137 12 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 12 Q C 2.167 178.198 176.000 0.052 0.000 0.960 12 Q CA 1.175 56.999 55.803 0.035 0.000 0.847 12 Q CB -0.076 28.676 28.738 0.024 0.000 0.915 12 Q HN 0.591 nan 8.270 nan 0.000 0.448 13 Q N 0.116 119.947 119.800 0.052 0.000 2.084 13 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 13 Q C 2.261 178.329 176.000 0.113 0.000 0.978 13 Q CA 0.886 56.729 55.803 0.067 0.000 0.844 13 Q CB -0.056 28.713 28.738 0.050 0.000 0.898 13 Q HN 0.299 nan 8.270 nan 0.000 0.426 14 L N 0.701 122.000 121.223 0.127 0.000 2.046 14 L HA -0.218 4.122 4.340 0.000 0.000 0.208 14 L C 2.553 179.610 176.870 0.310 0.000 1.077 14 L CA 1.281 56.270 54.840 0.248 0.000 0.747 14 L CB -0.404 41.753 42.059 0.164 0.000 0.896 14 L HN 0.181 nan 8.230 nan 0.000 0.432 15 K N -0.178 120.326 120.400 0.174 0.000 2.057 15 K HA -0.223 4.097 4.320 0.000 0.000 0.207 15 K C 2.406 179.081 176.600 0.124 0.000 1.049 15 K CA 1.716 58.080 56.287 0.129 0.000 0.931 15 K CB -0.142 32.392 32.500 0.056 0.000 0.714 15 K HN 0.133 nan 8.250 nan 0.000 0.440 16 S N 0.714 116.476 115.700 0.104 0.000 2.370 16 S HA -0.181 4.289 4.470 0.000 0.000 0.226 16 S C 1.413 176.067 174.600 0.090 0.000 1.033 16 S CA 1.866 60.116 58.200 0.083 0.000 1.011 16 S CB -0.487 62.754 63.200 0.069 0.000 0.852 16 S HN 0.380 nan 8.310 nan 0.000 0.457 17 D N -0.316 120.167 120.400 0.138 0.000 2.117 17 D HA -0.078 4.562 4.640 0.000 0.000 0.197 17 D C 1.599 177.919 176.300 0.033 0.000 0.987 17 D CA 1.187 55.269 54.000 0.137 0.000 0.829 17 D CB -0.577 40.390 40.800 0.279 0.000 0.961 17 D HN 0.592 nan 8.370 nan 0.000 0.460 18 Y N 1.569 121.786 120.300 -0.139 0.000 2.242 18 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 18 Y C 2.421 178.192 175.900 -0.215 0.000 1.137 18 Y CA 1.351 59.219 58.100 -0.386 0.000 1.181 18 Y CB -0.009 38.198 38.460 -0.422 0.000 0.989 18 Y HN -0.189 nan 8.280 nan 0.000 0.527 19 R N -0.208 120.269 120.500 -0.038 0.000 2.083 19 R HA -0.207 4.133 4.340 0.000 0.000 0.237 19 R C 2.061 178.344 176.300 -0.028 0.000 1.137 19 R CA 1.889 57.989 56.100 -0.001 0.000 0.951 19 R CB -0.195 30.159 30.300 0.089 0.000 0.851 19 R HN 0.295 nan 8.270 nan 0.000 0.434 20 Q N 0.433 120.207 119.800 -0.044 0.000 2.170 20 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 20 Q C 2.151 178.087 176.000 -0.106 0.000 0.976 20 Q CA 1.298 57.071 55.803 -0.051 0.000 0.858 20 Q CB -0.144 28.581 28.738 -0.022 0.000 0.907 20 Q HN 0.500 nan 8.270 nan 0.000 0.433 21 I N 0.041 120.482 120.570 -0.215 0.000 2.202 21 I HA -0.261 3.909 4.170 0.000 0.000 0.242 21 I C 2.190 178.163 176.117 -0.240 0.000 1.091 21 I CA 0.712 61.859 61.300 -0.255 0.000 1.368 21 I CB -0.249 37.482 38.000 -0.448 0.000 1.058 21 I HN 0.120 nan 8.210 nan 0.000 0.410 22 L N 0.218 121.201 121.223 -0.399 0.000 2.012 22 L HA -0.238 4.103 4.340 0.000 0.000 0.210 22 L C 2.437 179.280 176.870 -0.045 0.000 1.073 22 L CA 1.473 56.116 54.840 -0.327 0.000 0.748 22 L CB -0.550 41.221 42.059 -0.479 0.000 0.891 22 L HN 0.263 nan 8.230 nan 0.000 0.431 23 L N -0.598 120.594 121.223 -0.052 0.000 2.362 23 L HA -0.119 4.221 4.340 0.000 0.000 0.219 23 L C 2.211 179.099 176.870 0.030 0.000 1.134 23 L CA 1.171 55.992 54.840 -0.032 0.000 0.807 23 L CB -0.413 41.582 42.059 -0.106 0.000 0.927 23 L HN 0.406 nan 8.230 nan 0.000 0.447 24 S N -3.069 112.642 115.700 0.018 0.000 2.603 24 S HA -0.026 4.444 4.470 0.000 0.000 0.232 24 S C 1.577 176.175 174.600 -0.003 0.000 1.016 24 S CA -0.507 57.699 58.200 0.010 0.000 0.976 24 S CB -0.198 62.987 63.200 -0.025 0.000 0.921 24 S HN 0.334 nan 8.310 nan 0.000 0.516 25 Y N 1.985 122.209 120.300 -0.126 0.000 2.207 25 Y HA 0.091 4.641 4.550 0.000 0.000 0.287 25 Y C 0.716 176.405 175.900 -0.353 0.000 1.156 25 Y CA 1.335 59.256 58.100 -0.299 0.000 1.182 25 Y CB -0.163 38.010 38.460 -0.478 0.000 0.979 25 Y HN 0.385 nan 8.280 nan 0.000 0.521 26 F N -0.391 119.617 119.950 0.097 0.000 2.660 26 F HA 0.215 4.742 4.527 0.001 0.000 0.297 26 F C 0.750 176.526 175.800 -0.040 0.000 1.132 26 F CA -0.146 57.853 58.000 -0.000 0.000 1.372 26 F CB -0.437 38.596 39.000 0.056 0.000 1.003 26 F HN -0.222 nan 8.300 nan 0.000 0.524 27 T N -1.175 113.409 114.554 0.051 0.000 2.819 27 T HA 0.488 4.839 4.350 0.000 0.000 0.271 27 T C 0.167 174.843 174.700 -0.039 0.000 0.986 27 T CA -0.599 61.511 62.100 0.017 0.000 0.989 27 T CB 1.305 70.178 68.868 0.009 0.000 1.396 27 T HN 0.027 nan 8.240 nan 0.000 0.597 28 T N 0.148 114.681 114.554 -0.034 0.000 2.809 28 T HA 0.445 4.795 4.350 0.000 0.000 0.284 28 T C -0.184 174.490 174.700 -0.044 0.000 0.992 28 T CA -0.848 61.224 62.100 -0.047 0.000 0.957 28 T CB 1.066 69.917 68.868 -0.029 0.000 0.942 28 T HN 0.603 nan 8.240 nan 0.000 0.439 33 K N 0.218 120.587 120.400 -0.052 0.000 2.063 33 K HA -0.161 4.159 4.320 0.000 0.000 0.208 33 K C 1.642 178.229 176.600 -0.021 0.000 1.048 33 K CA 1.862 58.126 56.287 -0.038 0.000 0.928 33 K CB 0.068 32.557 32.500 -0.017 0.000 0.713 33 K HN 0.316 nan 8.250 nan 0.000 0.442 34 E N 0.847 121.042 120.200 -0.009 0.000 2.150 34 E HA -0.130 4.220 4.350 0.000 0.000 0.193 34 E C 1.795 178.406 176.600 0.018 0.000 0.985 34 E CA 1.078 57.482 56.400 0.007 0.000 0.814 34 E CB 0.147 29.851 29.700 0.007 0.000 0.752 34 E HN 0.308 nan 8.360 nan 0.000 0.466 35 K N 0.154 120.559 120.400 0.008 0.000 2.057 35 K HA -0.050 4.270 4.320 0.000 0.000 0.207 35 K C 2.286 178.920 176.600 0.055 0.000 1.049 35 K CA 0.933 57.236 56.287 0.026 0.000 0.931 35 K CB -0.065 32.431 32.500 -0.006 0.000 0.714 35 K HN 0.115 nan 8.250 nan 0.000 0.440 36 I N 1.255 121.831 120.570 0.010 0.000 2.252 36 I HA -0.251 3.919 4.170 0.000 0.000 0.245 36 I C 1.745 177.897 176.117 0.059 0.000 1.102 36 I CA 1.091 62.397 61.300 0.011 0.000 1.385 36 I CB -0.207 37.713 38.000 -0.132 0.000 1.064 36 I HN 0.138 nan 8.210 nan 0.000 0.414 37 D N 1.125 121.539 120.400 0.024 0.000 2.144 37 D HA -0.165 4.475 4.640 0.000 0.000 0.199 37 D C 2.164 178.501 176.300 0.062 0.000 0.984 37 D CA 1.256 55.281 54.000 0.042 0.000 0.834 37 D CB -0.079 40.740 40.800 0.033 0.000 0.955 37 D HN 0.326 nan 8.370 nan 0.000 0.465 38 K N -0.252 120.195 120.400 0.078 0.000 2.057 38 K HA -0.097 4.223 4.320 0.000 0.000 0.206 38 K C 2.085 178.749 176.600 0.107 0.000 1.050 38 K CA 0.440 56.775 56.287 0.080 0.000 0.935 38 K CB -0.223 32.324 32.500 0.078 0.000 0.715 38 K HN 0.090 nan 8.250 nan 0.000 0.439 39 F N 2.039 122.007 119.950 0.030 0.000 2.134 39 F HA -0.209 4.318 4.527 0.001 0.000 0.299 39 F C 1.855 177.689 175.800 0.057 0.000 1.097 39 F CA 1.152 59.185 58.000 0.055 0.000 1.264 39 F CB -0.025 39.025 39.000 0.082 0.000 1.001 39 F HN -0.133 nan 8.300 nan 0.000 0.479 40 I N 0.898 121.532 120.570 0.108 0.000 2.179 40 I HA -0.332 3.838 4.170 0.000 0.000 0.242 40 I C 2.401 178.482 176.117 -0.059 0.000 1.088 40 I CA 1.501 62.805 61.300 0.007 0.000 1.357 40 I CB -1.739 36.300 38.000 0.065 0.000 1.051 40 I HN 0.371 nan 8.210 nan 0.000 0.409 41 N N 1.056 119.745 118.700 -0.017 0.000 2.223 41 N HA -0.146 4.594 4.740 0.000 0.000 0.185 41 N C 1.822 177.359 175.510 0.045 0.000 1.016 41 N CA 1.513 54.592 53.050 0.048 0.000 0.863 41 N CB 0.344 38.857 38.487 0.044 0.000 0.983 41 N HN 0.340 nan 8.380 nan 0.000 0.429 42 A N 0.910 123.695 122.820 -0.058 0.000 1.897 42 A HA -0.070 4.250 4.320 0.000 0.000 0.215 42 A C 2.405 179.904 177.584 -0.141 0.000 1.181 42 A CA 1.668 53.647 52.037 -0.098 0.000 0.620 42 A CB -0.836 18.090 19.000 -0.124 0.000 0.821 42 A HN 0.272 nan 8.150 nan 0.000 0.443 43 V N -3.402 116.359 119.914 -0.254 0.000 2.548 43 V HA -0.125 3.996 4.120 0.000 0.000 0.249 43 V C 2.213 178.292 176.094 -0.025 0.000 1.055 43 V CA 1.876 64.054 62.300 -0.204 0.000 1.065 43 V CB -1.170 30.454 31.823 -0.331 0.000 0.681 43 V HN 0.382 nan 8.190 nan 0.000 0.462 44 F N 1.391 121.218 119.950 -0.205 0.000 2.084 44 F HA -0.105 4.423 4.527 0.000 0.000 0.296 44 F C 2.430 178.135 175.800 -0.158 0.000 1.111 44 F CA 1.664 59.502 58.000 -0.270 0.000 1.224 44 F CB -0.936 37.859 39.000 -0.343 0.000 0.991 44 F HN 0.220 nan 8.300 nan 0.000 0.471 45 C N 0.590 119.800 119.300 -0.149 0.000 2.422 45 C HA 0.026 4.486 4.460 0.000 0.000 0.279 45 C C 2.900 177.793 174.990 -0.161 0.000 1.305 45 C CA 1.106 59.989 59.018 -0.226 0.000 1.757 45 C CB -1.998 25.682 27.740 -0.100 0.000 1.962 45 C HN 0.576 nan 8.230 nan 0.000 0.499 46 A N -0.270 122.488 122.820 -0.103 0.000 2.251 46 A HA 0.129 4.449 4.320 0.000 0.000 0.209 46 A C 1.066 178.619 177.584 -0.052 0.000 1.187 46 A CA 0.408 52.401 52.037 -0.074 0.000 0.823 46 A CB -0.718 18.244 19.000 -0.062 0.000 0.846 46 A HN 0.775 nan 8.150 nan 0.000 0.486 47 N N -0.837 117.840 118.700 -0.039 0.000 2.725 47 N HA -0.157 4.584 4.740 0.000 0.000 0.249 47 N C -0.746 174.783 175.510 0.031 0.000 1.103 47 N CA 0.112 53.175 53.050 0.022 0.000 0.707 47 N CB -0.935 37.543 38.487 -0.015 0.000 1.043 47 N HN 0.522 nan 8.380 nan 0.000 0.553 48 I N 1.553 122.139 120.570 0.027 0.000 2.533 48 I HA 0.117 4.287 4.170 0.000 0.000 0.284 48 I C -1.688 174.451 176.117 0.037 0.000 1.109 48 I CA -1.280 60.026 61.300 0.011 0.000 1.412 48 I CB 0.539 38.527 38.000 -0.021 0.000 1.396 48 I HN 0.051 nan 8.210 nan 0.000 0.543 49 P HA 0.040 nan 4.420 nan 0.000 0.271 49 P C 0.898 178.207 177.300 0.014 0.000 1.218 49 P CA -0.333 62.770 63.100 0.005 0.000 0.780 49 P CB 0.758 32.450 31.700 -0.012 0.000 0.901 50 V N 4.429 124.353 119.914 0.015 0.000 2.392 50 V HA -0.172 3.948 4.120 0.000 0.000 0.249 50 V C -0.799 175.295 176.094 -0.001 0.000 1.059 50 V CA 2.188 64.501 62.300 0.021 0.000 1.051 50 V CB -2.058 29.777 31.823 0.019 0.000 0.658 50 V HN 0.663 nan 8.190 nan 0.000 0.455 51 P HA -0.148 nan 4.420 nan 0.000 0.219 51 P C 1.590 178.880 177.300 -0.018 0.000 1.146 51 P CA 1.244 64.335 63.100 -0.015 0.000 0.808 51 P CB -0.010 31.681 31.700 -0.015 0.000 0.779 52 E N -0.768 119.423 120.200 -0.015 0.000 2.107 52 E HA -0.085 4.266 4.350 0.000 0.000 0.191 52 E C 2.019 178.601 176.600 -0.030 0.000 0.982 52 E CA 0.898 57.286 56.400 -0.019 0.000 0.809 52 E CB -0.432 29.261 29.700 -0.013 0.000 0.756 52 E HN 0.337 nan 8.360 nan 0.000 0.459 53 I N 1.082 121.637 120.570 -0.025 0.000 2.315 53 I HA -0.229 3.941 4.170 0.000 0.000 0.248 53 I C 2.390 178.433 176.117 -0.123 0.000 1.117 53 I CA 0.878 62.147 61.300 -0.053 0.000 1.404 53 I CB -0.163 37.846 38.000 0.015 0.000 1.071 53 I HN 0.056 nan 8.210 nan 0.000 0.419 54 I N 0.473 121.000 120.570 -0.070 0.000 2.394 54 I HA -0.259 3.911 4.170 0.000 0.000 0.251 54 I C 2.552 178.653 176.117 -0.026 0.000 1.136 54 I CA 1.305 62.569 61.300 -0.059 0.000 1.425 54 I CB -0.326 37.648 38.000 -0.043 0.000 1.079 54 I HN 0.307 nan 8.210 nan 0.000 0.425 55 E N 1.428 121.606 120.200 -0.037 0.000 2.072 55 E HA -0.188 4.162 4.350 0.000 0.000 0.191 55 E C 2.360 178.928 176.600 -0.054 0.000 0.985 55 E CA 0.990 57.371 56.400 -0.031 0.000 0.801 55 E CB 0.091 29.774 29.700 -0.028 0.000 0.750 55 E HN 0.438 nan 8.360 nan 0.000 0.452 56 I N 0.265 120.780 120.570 -0.090 0.000 2.179 56 I HA -0.296 3.874 4.170 0.000 0.000 0.242 56 I C 2.486 178.504 176.117 -0.165 0.000 1.088 56 I CA 1.542 62.765 61.300 -0.129 0.000 1.357 56 I CB -0.395 37.508 38.000 -0.163 0.000 1.051 56 I HN 0.264 nan 8.210 nan 0.000 0.409 57 H N 0.827 119.710 119.070 -0.312 0.000 2.265 57 H HA -0.243 4.313 4.556 0.000 0.000 0.295 57 H C 2.299 177.559 175.328 -0.114 0.000 1.084 57 H CA 2.176 58.121 56.048 -0.172 0.000 1.261 57 H CB 0.073 29.754 29.762 -0.135 0.000 1.360 57 H HN 0.026 nan 8.280 nan 0.000 0.487 58 M N 0.641 120.249 119.600 0.013 0.000 2.149 58 M HA -0.138 4.342 4.480 0.000 0.000 0.261 58 M C 2.106 178.334 176.300 -0.121 0.000 1.064 58 M CA 1.519 56.801 55.300 -0.030 0.000 1.102 58 M CB -0.914 31.701 32.600 0.026 0.000 1.369 58 M HN 0.497 nan 8.290 nan 0.000 0.408 59 E N 0.121 120.249 120.200 -0.121 0.000 2.077 59 E HA -0.143 4.207 4.350 0.000 0.000 0.193 59 E C 2.200 178.668 176.600 -0.220 0.000 0.989 59 E CA 0.973 57.297 56.400 -0.128 0.000 0.800 59 E CB -0.202 29.443 29.700 -0.092 0.000 0.746 59 E HN 0.447 nan 8.360 nan 0.000 0.452 60 L N 0.768 121.787 121.223 -0.340 0.000 2.141 60 L HA -0.161 4.179 4.340 0.000 0.000 0.209 60 L C 2.332 178.640 176.870 -0.936 0.000 1.094 60 L CA 0.340 54.797 54.840 -0.639 0.000 0.763 60 L CB -0.211 41.437 42.059 -0.685 0.000 0.908 60 L HN 0.188 nan 8.230 nan 0.000 0.437 61 I N -0.089 120.096 120.570 -0.641 0.000 2.286 61 I HA -0.263 3.907 4.170 0.000 0.000 0.248 61 I C 2.126 178.139 176.117 -0.173 0.000 1.115 61 I CA 1.433 62.488 61.300 -0.409 0.000 1.392 61 I CB -1.041 36.828 38.000 -0.220 0.000 1.065 61 I HN 0.268 nan 8.210 nan 0.000 0.418 62 D N 0.749 121.060 120.400 -0.147 0.000 2.117 62 D HA -0.169 4.472 4.640 0.000 0.000 0.197 62 D C 2.152 178.442 176.300 -0.018 0.000 0.987 62 D CA 1.082 55.051 54.000 -0.052 0.000 0.829 62 D CB -0.068 40.705 40.800 -0.046 0.000 0.961 62 D HN 0.407 nan 8.370 nan 0.000 0.460 63 E N -0.197 119.966 120.200 -0.061 0.000 2.058 63 E HA -0.142 4.208 4.350 0.000 0.000 0.194 63 E C 2.265 178.983 176.600 0.197 0.000 0.997 63 E CA 0.674 57.094 56.400 0.033 0.000 0.801 63 E CB -0.219 29.481 29.700 0.001 0.000 0.746 63 E HN 0.369 nan 8.360 nan 0.000 0.450 64 F N 0.954 120.887 119.950 -0.029 0.000 2.095 64 F HA -0.252 4.275 4.527 0.000 0.000 0.298 64 F C 2.994 178.804 175.800 0.017 0.000 1.104 64 F CA 0.756 58.750 58.000 -0.010 0.000 1.232 64 F CB -0.402 38.587 39.000 -0.018 0.000 0.987 64 F HN 0.155 nan 8.300 nan 0.000 0.475 65 S N 0.184 116.020 115.700 0.227 0.000 2.399 65 S HA -0.199 4.271 4.470 0.000 0.000 0.231 65 S C 1.708 176.366 174.600 0.096 0.000 1.022 65 S CA 1.083 59.366 58.200 0.138 0.000 0.983 65 S CB -0.294 62.965 63.200 0.098 0.000 0.803 65 S HN 0.187 nan 8.310 nan 0.000 0.480 66 K N 1.439 121.893 120.400 0.091 0.000 2.031 66 K HA 0.144 4.464 4.320 0.000 0.000 0.205 66 K C 2.580 179.217 176.600 0.062 0.000 1.049 66 K CA 1.501 57.826 56.287 0.064 0.000 0.939 66 K CB -0.645 31.887 32.500 0.054 0.000 0.717 66 K HN 0.534 nan 8.250 nan 0.000 0.438 67 Q N -0.293 119.556 119.800 0.081 0.000 2.181 67 Q HA -0.106 4.235 4.340 0.000 0.000 0.205 67 Q C 0.993 177.013 176.000 0.034 0.000 0.980 67 Q CA 0.891 56.727 55.803 0.054 0.000 0.862 67 Q CB -0.015 28.756 28.738 0.056 0.000 0.905 67 Q HN 0.079 nan 8.270 nan 0.000 0.429 68 L N -0.223 121.028 121.223 0.047 0.000 2.591 68 L HA 0.086 4.427 4.340 0.000 0.000 0.228 68 L C 0.042 176.931 176.870 0.031 0.000 1.133 68 L CA 0.574 55.434 54.840 0.032 0.000 0.880 68 L CB -0.183 41.903 42.059 0.045 0.000 1.033 68 L HN 0.060 nan 8.230 nan 0.000 0.450 69 R N -0.914 119.607 120.500 0.035 0.000 3.336 69 R HA -0.183 4.157 4.340 0.000 0.000 0.260 69 R C -0.196 176.121 176.300 0.029 0.000 1.032 69 R CA 0.415 56.532 56.100 0.028 0.000 0.693 69 R CB -2.379 27.932 30.300 0.019 0.000 1.134 69 R HN 0.232 nan 8.270 nan 0.000 0.433 79 M N -0.550 119.113 119.600 0.105 0.000 2.358 79 M HA -0.120 4.360 4.480 0.000 0.000 0.264 79 M C 1.168 177.529 176.300 0.101 0.000 1.064 79 M CA 1.446 56.811 55.300 0.109 0.000 1.093 79 M CB -0.203 32.436 32.600 0.066 0.000 1.401 79 M HN 0.300 nan 8.290 nan 0.000 0.440 80 D N -0.065 120.347 120.400 0.020 0.000 2.219 80 D HA -0.129 4.511 4.640 0.000 0.000 0.205 80 D C 1.449 177.857 176.300 0.181 0.000 0.970 80 D CA 1.294 55.298 54.000 0.008 0.000 0.851 80 D CB -0.262 40.395 40.800 -0.239 0.000 0.943 80 D HN 0.474 nan 8.370 nan 0.000 0.488 81 Y N 0.668 121.146 120.300 0.297 0.000 2.639 81 Y HA -0.011 4.539 4.550 0.000 0.000 0.297 81 Y C 2.193 178.220 175.900 0.211 0.000 1.151 81 Y CA 0.191 58.451 58.100 0.266 0.000 1.335 81 Y CB 0.098 38.693 38.460 0.224 0.000 0.994 81 Y HN -0.120 nan 8.280 nan 0.000 0.548 82 R N -0.234 120.432 120.500 0.276 0.000 2.189 82 R HA -0.127 4.213 4.340 0.000 0.000 0.223 82 R C 1.838 178.168 176.300 0.050 0.000 1.092 82 R CA 0.857 57.025 56.100 0.114 0.000 0.989 82 R CB -0.237 30.115 30.300 0.087 0.000 0.876 82 R HN 0.422 nan 8.270 nan 0.000 0.457 83 L N -0.243 121.037 121.223 0.095 0.000 2.056 83 L HA -0.159 4.181 4.340 0.000 0.000 0.207 83 L C 2.198 178.975 176.870 -0.154 0.000 1.078 83 L CA 1.388 56.267 54.840 0.064 0.000 0.749 83 L CB -0.635 41.569 42.059 0.242 0.000 0.901 83 L HN 0.179 nan 8.230 nan 0.000 0.433 84 T N 0.303 114.594 114.554 -0.439 0.000 2.708 84 T HA -0.211 4.139 4.350 0.000 0.000 0.266 84 T C 1.821 176.369 174.700 -0.253 0.000 1.037 84 T CA 1.427 63.039 62.100 -0.813 0.000 1.146 84 T CB -0.288 68.147 68.868 -0.721 0.000 0.865 84 T HN 0.109 nan 8.240 nan 0.000 0.435 85 L N 0.904 122.065 121.223 -0.104 0.000 2.046 85 L HA 0.077 4.417 4.340 0.000 0.000 0.208 85 L C 2.137 178.982 176.870 -0.040 0.000 1.077 85 L CA 1.393 56.174 54.840 -0.100 0.000 0.747 85 L CB -0.686 41.122 42.059 -0.417 0.000 0.896 85 L HN 0.270 nan 8.230 nan 0.000 0.432 86 I N -0.404 120.147 120.570 -0.032 0.000 2.163 86 I HA -0.300 3.870 4.170 0.000 0.000 0.243 86 I C 2.266 178.428 176.117 0.076 0.000 1.085 86 I CA 1.670 62.984 61.300 0.023 0.000 1.347 86 I CB -0.479 37.543 38.000 0.037 0.000 1.044 86 I HN 0.337 nan 8.210 nan 0.000 0.408 87 D N 0.931 121.382 120.400 0.085 0.000 2.117 87 D HA -0.175 4.465 4.640 0.000 0.000 0.197 87 D C 2.158 178.608 176.300 0.250 0.000 0.987 87 D CA 1.319 55.434 54.000 0.192 0.000 0.829 87 D CB 0.068 40.983 40.800 0.191 0.000 0.961 87 D HN 0.133 nan 8.370 nan 0.000 0.460 88 I N 0.564 121.220 120.570 0.143 0.000 2.202 88 I HA -0.200 3.970 4.170 0.000 0.000 0.242 88 I C 2.557 178.807 176.117 0.221 0.000 1.091 88 I CA 0.641 62.057 61.300 0.193 0.000 1.368 88 I CB -0.942 37.197 38.000 0.231 0.000 1.058 88 I HN 0.139 nan 8.210 nan 0.000 0.410 89 L N 0.504 121.820 121.223 0.154 0.000 2.083 89 L HA -0.163 4.177 4.340 0.000 0.000 0.209 89 L C 2.782 179.729 176.870 0.129 0.000 1.083 89 L CA 1.201 56.118 54.840 0.129 0.000 0.752 89 L CB -0.702 41.401 42.059 0.072 0.000 0.899 89 L HN 0.175 nan 8.230 nan 0.000 0.433 90 A N -0.481 122.418 122.820 0.131 0.000 1.902 90 A HA -0.240 4.080 4.320 0.000 0.000 0.217 90 A C 1.973 179.584 177.584 0.045 0.000 1.181 90 A CA 1.641 53.726 52.037 0.079 0.000 0.623 90 A CB -0.732 18.308 19.000 0.067 0.000 0.818 90 A HN 0.397 nan 8.150 nan 0.000 0.443 91 H N -1.317 117.785 119.070 0.053 0.000 2.389 91 H HA -0.040 4.516 4.556 0.000 0.000 0.299 91 H C 1.863 177.189 175.328 -0.005 0.000 1.081 91 H CA 1.551 57.615 56.048 0.027 0.000 1.345 91 H CB -0.132 29.660 29.762 0.050 0.000 1.393 91 H HN 0.388 nan 8.280 nan 0.000 0.520 92 L N -0.303 121.017 121.223 0.161 0.000 2.056 92 L HA -0.147 4.193 4.340 0.000 0.000 0.207 92 L C 2.421 179.368 176.870 0.129 0.000 1.078 92 L CA 1.335 56.237 54.840 0.104 0.000 0.749 92 L CB -0.948 41.223 42.059 0.187 0.000 0.901 92 L HN 0.393 nan 8.230 nan 0.000 0.433 93 C N -0.209 119.175 119.300 0.141 0.000 2.413 93 C HA -0.133 4.327 4.460 0.000 0.000 0.276 93 C C 2.744 177.788 174.990 0.090 0.000 1.248 93 C CA 0.890 59.995 59.018 0.146 0.000 1.742 93 C CB -0.811 26.981 27.740 0.087 0.000 2.017 93 C HN 0.571 nan 8.230 nan 0.000 0.481 94 E N 0.503 120.706 120.200 0.005 0.000 2.150 94 E HA -0.081 4.269 4.350 0.000 0.000 0.193 94 E C 2.355 178.896 176.600 -0.098 0.000 0.985 94 E CA 1.282 57.657 56.400 -0.041 0.000 0.814 94 E CB -0.569 29.073 29.700 -0.097 0.000 0.752 94 E HN 0.744 nan 8.360 nan 0.000 0.466 95 A N 0.411 123.098 122.820 -0.221 0.000 1.877 95 A HA -0.187 4.133 4.320 0.000 0.000 0.216 95 A C 2.080 179.390 177.584 -0.458 0.000 1.186 95 A CA 1.250 52.952 52.037 -0.558 0.000 0.620 95 A CB -0.949 17.437 19.000 -1.024 0.000 0.822 95 A HN 0.269 nan 8.150 nan 0.000 0.443 96 Y N -0.813 119.405 120.300 -0.138 0.000 2.200 96 Y HA -0.179 4.372 4.550 0.000 0.000 0.290 96 Y C 2.731 178.660 175.900 0.048 0.000 1.137 96 Y CA 1.779 59.940 58.100 0.101 0.000 1.163 96 Y CB -0.122 38.411 38.460 0.122 0.000 0.988 96 Y HN 0.259 nan 8.280 nan 0.000 0.518 97 R N 0.172 120.777 120.500 0.174 0.000 2.096 97 R HA -0.121 4.220 4.340 0.000 0.000 0.235 97 R C 2.329 178.707 176.300 0.130 0.000 1.127 97 R CA 1.324 57.502 56.100 0.131 0.000 0.968 97 R CB -0.689 29.679 30.300 0.112 0.000 0.861 97 R HN 0.393 nan 8.270 nan 0.000 0.440 98 G N -0.921 107.924 108.800 0.075 0.000 2.559 98 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 98 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 98 G C 1.146 176.105 174.900 0.098 0.000 1.126 98 G CA 0.616 45.759 45.100 0.072 0.000 0.778 98 G HN 0.457 nan 8.290 nan 0.000 0.543 99 A N 0.340 123.230 122.820 0.115 0.000 2.035 99 A HA 0.345 4.665 4.320 0.000 0.000 0.208 99 A C 2.165 179.795 177.584 0.076 0.000 1.206 99 A CA 0.095 52.217 52.037 0.142 0.000 0.773 99 A CB -0.057 19.107 19.000 0.272 0.000 0.878 99 A HN 0.185 nan 8.150 nan 0.000 0.469 100 I N -0.203 120.363 120.570 -0.007 0.000 2.185 100 I HA -0.225 3.945 4.170 0.000 0.000 0.246 100 I C 0.867 176.754 176.117 -0.384 0.000 1.088 100 I CA 1.495 62.636 61.300 -0.265 0.000 1.347 100 I CB -0.998 36.681 38.000 -0.535 0.000 1.041 100 I HN 0.233 nan 8.210 nan 0.000 0.415 101 F N 0.000 119.982 119.950 0.053 0.000 2.286 101 F HA 0.000 4.527 4.527 0.000 0.000 0.279 101 F CA 0.000 58.022 58.000 0.037 0.000 1.383 101 F CB 0.000 39.017 39.000 0.028 0.000 1.145 101 F HN 0.000 nan 8.300 nan 0.000 0.574