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 1a2p_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.033 176.094 -0.102 0.000 1.182 3 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 3 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 4 I N 5.250 125.749 120.570 -0.119 0.000 2.411 4 I HA 0.519 4.689 4.170 -0.001 0.000 0.284 4 I C -0.159 175.940 176.117 -0.030 0.000 1.012 4 I CA -0.277 60.979 61.300 -0.073 0.000 1.119 4 I CB 1.971 39.907 38.000 -0.107 0.000 1.261 4 I HN 0.843 nan 8.210 nan 0.000 0.448 5 N N 3.157 121.840 118.700 -0.029 0.000 2.301 5 N HA 0.036 4.775 4.740 -0.001 0.000 0.247 5 N C -0.268 175.209 175.510 -0.055 0.000 1.347 5 N CA -0.395 52.650 53.050 -0.009 0.000 0.844 5 N CB 0.321 38.759 38.487 -0.083 0.000 1.332 5 N HN 0.515 nan 8.380 nan 0.000 0.494 6 T N -3.325 111.203 114.554 -0.044 0.000 2.944 6 T HA 0.481 4.831 4.350 -0.001 0.000 0.284 6 T C 0.953 175.629 174.700 -0.040 0.000 1.010 6 T CA -0.592 61.464 62.100 -0.073 0.000 1.025 6 T CB 0.715 69.585 68.868 0.005 0.000 1.079 6 T HN -0.148 nan 8.240 nan 0.000 0.516 7 F N 0.849 120.829 119.950 0.050 0.000 2.065 7 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 7 F C 2.421 178.249 175.800 0.046 0.000 1.112 7 F CA 1.763 59.793 58.000 0.051 0.000 1.212 7 F CB -0.559 38.465 39.000 0.040 0.000 0.975 7 F HN 0.607 nan 8.300 nan 0.000 0.476 8 D N -0.477 120.062 120.400 0.231 0.000 2.117 8 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 8 D C 2.503 178.866 176.300 0.105 0.000 0.982 8 D CA 1.449 55.532 54.000 0.138 0.000 0.828 8 D CB -0.809 40.051 40.800 0.100 0.000 0.967 8 D HN 0.363 nan 8.370 nan 0.000 0.464 9 G N 0.853 109.708 108.800 0.092 0.000 2.402 9 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.216 9 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.216 9 G C 1.873 176.834 174.900 0.102 0.000 1.162 9 G CA 0.594 45.744 45.100 0.084 0.000 0.777 9 G HN 0.213 nan 8.290 nan 0.000 0.539 10 V N 1.470 121.435 119.914 0.085 0.000 2.379 10 V HA -0.039 4.080 4.120 -0.001 0.000 0.245 10 V C 3.293 179.435 176.094 0.079 0.000 1.044 10 V CA 1.737 64.078 62.300 0.069 0.000 1.036 10 V CB -0.768 31.071 31.823 0.026 0.000 0.664 10 V HN 0.461 nan 8.190 nan 0.000 0.453 11 A N 0.243 123.125 122.820 0.103 0.000 1.883 11 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 11 A C 2.013 179.622 177.584 0.041 0.000 1.186 11 A CA 2.241 54.335 52.037 0.095 0.000 0.624 11 A CB -0.671 18.403 19.000 0.123 0.000 0.822 11 A HN 0.531 nan 8.150 nan 0.000 0.444 12 D N -2.030 118.395 120.400 0.042 0.000 2.144 12 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 12 D C 1.686 177.944 176.300 -0.070 0.000 0.978 12 D CA 1.318 55.306 54.000 -0.021 0.000 0.833 12 D CB -0.392 40.407 40.800 -0.002 0.000 0.961 12 D HN 0.609 nan 8.370 nan 0.000 0.470 13 Y N 1.320 121.570 120.300 -0.082 0.000 2.200 13 Y HA -0.132 4.417 4.550 -0.001 0.000 0.290 13 Y C 2.272 178.063 175.900 -0.181 0.000 1.137 13 Y CA 1.136 59.212 58.100 -0.041 0.000 1.163 13 Y CB -0.269 38.216 38.460 0.042 0.000 0.988 13 Y HN -0.111 nan 8.280 nan 0.000 0.518 14 L N -0.188 121.018 121.223 -0.030 0.000 1.989 14 L HA -0.315 4.025 4.340 -0.001 0.000 0.211 14 L C 2.479 178.980 176.870 -0.616 0.000 1.071 14 L CA 1.863 56.553 54.840 -0.250 0.000 0.749 14 L CB -0.647 41.328 42.059 -0.140 0.000 0.890 14 L HN 0.274 nan 8.230 nan 0.000 0.431 15 Q N -1.132 118.410 119.800 -0.431 0.000 2.291 15 Q HA -0.128 4.212 4.340 -0.001 0.000 0.205 15 Q C 2.053 177.671 176.000 -0.636 0.000 0.970 15 Q CA 1.689 57.193 55.803 -0.497 0.000 0.876 15 Q CB -0.003 28.613 28.738 -0.203 0.000 0.935 15 Q HN 0.553 nan 8.270 nan 0.000 0.455 16 T N -0.683 113.410 114.554 -0.769 0.000 2.901 16 T HA -0.038 4.311 4.350 -0.001 0.000 0.252 16 T C 0.842 174.672 174.700 -1.449 0.000 1.035 16 T CA 0.902 62.383 62.100 -1.032 0.000 1.142 16 T CB -0.049 68.103 68.868 -1.193 0.000 0.869 16 T HN 0.258 nan 8.240 nan 0.000 0.442 17 Y N -0.137 119.526 120.300 -1.062 0.000 2.444 17 Y HA 0.303 4.852 4.550 -0.001 0.000 0.249 17 Y C 0.517 175.927 175.900 -0.817 0.000 1.134 17 Y CA -0.937 56.593 58.100 -0.949 0.000 1.261 17 Y CB -0.348 37.578 38.460 -0.890 0.000 1.143 17 Y HN 0.411 nan 8.280 nan 0.000 0.523 18 H N -0.205 118.620 119.070 -0.409 0.000 2.969 18 H HA -0.168 4.387 4.556 -0.001 0.000 0.269 18 H C -0.127 175.231 175.328 0.051 0.000 1.230 18 H CA 0.700 56.503 56.048 -0.408 0.000 1.123 18 H CB -1.679 27.988 29.762 -0.158 0.000 1.289 18 H HN 0.423 nan 8.280 nan 0.000 0.364 19 K N -0.570 119.892 120.400 0.103 0.000 2.607 19 K HA 0.559 4.878 4.320 -0.001 0.000 0.287 19 K C -1.046 175.680 176.600 0.210 0.000 0.996 19 K CA -1.131 55.285 56.287 0.215 0.000 0.876 19 K CB 1.793 34.417 32.500 0.207 0.000 1.496 19 K HN 0.013 nan 8.250 nan 0.000 0.415 20 L N 1.404 122.705 121.223 0.130 0.000 2.464 20 L HA 0.320 4.660 4.340 -0.001 0.000 0.264 20 L C -1.962 174.942 176.870 0.057 0.000 1.199 20 L CA -1.863 52.989 54.840 0.020 0.000 0.818 20 L CB 0.321 42.319 42.059 -0.101 0.000 1.102 20 L HN 0.548 nan 8.230 nan 0.000 0.473 21 P HA 0.009 nan 4.420 nan 0.000 0.271 21 P C -0.279 176.995 177.300 -0.044 0.000 1.244 21 P CA -0.267 62.574 63.100 -0.431 0.000 0.793 21 P CB 0.440 31.819 31.700 -0.535 0.000 0.984 22 D N 0.039 120.383 120.400 -0.093 0.000 2.350 22 D HA -0.106 4.533 4.640 -0.001 0.000 0.216 22 D C 1.075 177.345 176.300 -0.051 0.000 0.968 22 D CA 0.871 54.850 54.000 -0.036 0.000 0.894 22 D CB -0.435 40.338 40.800 -0.044 0.000 0.909 22 D HN 0.504 nan 8.370 nan 0.000 0.520 23 N N -0.163 118.470 118.700 -0.113 0.000 2.383 23 N HA -0.126 4.614 4.740 -0.001 0.000 0.192 23 N C -0.274 175.031 175.510 -0.343 0.000 1.141 23 N CA -0.079 52.836 53.050 -0.225 0.000 0.851 23 N CB -0.033 38.275 38.487 -0.299 0.000 0.976 23 N HN 0.118 nan 8.380 nan 0.000 0.465 24 Y N 1.535 121.796 120.300 -0.065 0.000 2.360 24 Y HA 0.527 5.076 4.550 -0.001 0.000 0.337 24 Y C 0.570 176.448 175.900 -0.036 0.000 1.039 24 Y CA -1.062 57.007 58.100 -0.051 0.000 1.109 24 Y CB 1.436 39.880 38.460 -0.026 0.000 1.201 24 Y HN -0.022 nan 8.280 nan 0.000 0.458 25 I N -0.516 120.107 120.570 0.089 0.000 2.730 25 I HA 0.657 4.827 4.170 -0.001 0.000 0.298 25 I C -0.112 176.033 176.117 0.047 0.000 1.089 25 I CA -1.113 60.214 61.300 0.046 0.000 1.041 25 I CB 2.172 40.160 38.000 -0.019 0.000 1.235 25 I HN 0.562 nan 8.210 nan 0.000 0.423 26 T N 0.731 115.323 114.554 0.063 0.000 2.813 26 T HA 0.285 4.634 4.350 -0.001 0.000 0.297 26 T C 0.813 175.545 174.700 0.054 0.000 1.036 26 T CA -0.356 61.786 62.100 0.071 0.000 1.044 26 T CB 1.254 70.174 68.868 0.086 0.000 0.993 26 T HN 0.804 nan 8.240 nan 0.000 0.535 27 K N 0.517 120.972 120.400 0.092 0.000 2.063 27 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 27 K C 2.784 179.518 176.600 0.223 0.000 1.048 27 K CA 1.769 58.166 56.287 0.184 0.000 0.928 27 K CB -0.367 32.290 32.500 0.262 0.000 0.713 27 K HN 0.797 nan 8.250 nan 0.000 0.442 28 S N 0.796 116.587 115.700 0.151 0.000 2.406 28 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 28 S C 1.794 176.464 174.600 0.117 0.000 1.020 28 S CA 0.881 59.159 58.200 0.129 0.000 0.965 28 S CB -0.135 63.120 63.200 0.093 0.000 0.798 28 S HN 0.281 nan 8.310 nan 0.000 0.488 29 E N 1.769 122.027 120.200 0.097 0.000 2.072 29 E HA 0.022 4.371 4.350 -0.001 0.000 0.191 29 E C 2.440 179.095 176.600 0.091 0.000 0.985 29 E CA 0.955 57.401 56.400 0.077 0.000 0.801 29 E CB -0.409 29.325 29.700 0.056 0.000 0.750 29 E HN 0.694 nan 8.360 nan 0.000 0.452 30 A N 1.158 124.039 122.820 0.101 0.000 1.902 30 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 30 A C 2.062 179.818 177.584 0.286 0.000 1.181 30 A CA 1.535 53.648 52.037 0.126 0.000 0.623 30 A CB -0.489 18.485 19.000 -0.044 0.000 0.818 30 A HN 0.159 nan 8.150 nan 0.000 0.443 31 Q N -0.684 119.317 119.800 0.334 0.000 2.084 31 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 31 Q C 2.314 178.398 176.000 0.139 0.000 0.978 31 Q CA 1.559 57.507 55.803 0.243 0.000 0.844 31 Q CB -0.399 28.443 28.738 0.173 0.000 0.898 31 Q HN 0.686 nan 8.270 nan 0.000 0.426 32 A N 0.678 123.566 122.820 0.113 0.000 2.067 32 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 32 A C 1.785 179.411 177.584 0.070 0.000 1.158 32 A CA 1.098 53.181 52.037 0.075 0.000 0.661 32 A CB -0.341 18.697 19.000 0.063 0.000 0.801 32 A HN 0.412 nan 8.150 nan 0.000 0.452 33 L N -4.540 116.736 121.223 0.087 0.000 2.607 33 L HA 0.628 4.968 4.340 -0.001 0.000 0.228 33 L C 1.042 177.962 176.870 0.085 0.000 1.123 33 L CA 0.859 55.743 54.840 0.073 0.000 0.890 33 L CB -0.287 41.806 42.059 0.057 0.000 1.103 33 L HN 0.459 nan 8.230 nan 0.000 0.468 34 G N -2.258 106.608 108.800 0.109 0.000 2.227 34 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.168 34 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.168 34 G C -0.274 174.713 174.900 0.146 0.000 1.006 34 G CA -0.240 44.918 45.100 0.096 0.000 0.684 34 G HN 0.381 nan 8.290 nan 0.000 0.489 35 W N 2.217 123.513 121.300 -0.006 0.000 2.251 35 W HA 0.522 5.182 4.660 -0.000 0.000 0.327 35 W C -0.239 176.276 176.519 -0.007 0.000 1.361 35 W CA -0.459 56.878 57.345 -0.013 0.000 1.234 35 W CB 0.899 30.349 29.460 -0.015 0.000 1.212 35 W HN 0.288 nan 8.180 nan 0.000 0.557 36 V N 9.288 128.965 119.914 -0.395 0.000 2.357 36 V HA 0.308 4.427 4.120 -0.001 0.000 0.281 36 V C 1.071 176.746 176.094 -0.697 0.000 1.015 36 V CA -0.200 61.796 62.300 -0.507 0.000 0.827 36 V CB 0.206 31.903 31.823 -0.210 0.000 1.018 36 V HN 0.868 nan 8.190 nan 0.000 0.432 37 A N 3.522 125.692 122.820 -1.083 0.000 1.903 37 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 37 A C 2.202 179.720 177.584 -0.110 0.000 1.191 37 A CA 2.628 54.249 52.037 -0.693 0.000 0.638 37 A CB -0.360 18.298 19.000 -0.570 0.000 0.823 37 A HN 0.694 nan 8.150 nan 0.000 0.451 38 S N -0.727 114.925 115.700 -0.080 0.000 2.507 38 S HA -0.034 4.436 4.470 -0.001 0.000 0.235 38 S C 1.526 176.236 174.600 0.184 0.000 0.988 38 S CA 1.187 59.459 58.200 0.120 0.000 0.944 38 S CB -0.087 63.134 63.200 0.035 0.000 0.762 38 S HN 0.634 nan 8.310 nan 0.000 0.526 39 K N 0.294 120.688 120.400 -0.010 0.000 2.353 39 K HA 0.201 4.521 4.320 -0.001 0.000 0.195 39 K C 1.048 177.430 176.600 -0.363 0.000 1.031 39 K CA 0.317 56.563 56.287 -0.069 0.000 1.079 39 K CB 0.362 32.821 32.500 -0.067 0.000 0.857 39 K HN 0.304 nan 8.250 nan 0.000 0.535 40 G N 3.696 112.109 108.800 -0.645 0.000 2.323 40 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.292 40 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.292 40 G C 0.143 174.856 174.900 -0.312 0.000 1.040 40 G CA 0.728 45.234 45.100 -0.990 0.000 0.942 40 G HN 0.515 nan 8.290 nan 0.000 0.506 41 N N -0.533 118.147 118.700 -0.034 0.000 2.251 41 N HA 0.190 4.929 4.740 -0.001 0.000 0.217 41 N C 1.686 177.300 175.510 0.174 0.000 1.124 41 N CA 0.229 53.313 53.050 0.056 0.000 0.843 41 N CB 0.135 38.644 38.487 0.036 0.000 1.024 41 N HN 0.420 nan 8.380 nan 0.000 0.501 42 L N 1.099 122.470 121.223 0.246 0.000 2.013 42 L HA -0.010 4.330 4.340 -0.001 0.000 0.212 42 L C 2.198 179.121 176.870 0.089 0.000 1.073 42 L CA 2.013 56.914 54.840 0.101 0.000 0.753 42 L CB -0.849 41.062 42.059 -0.247 0.000 0.890 42 L HN 0.285 nan 8.230 nan 0.000 0.432 43 A N -1.396 121.505 122.820 0.136 0.000 2.121 43 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 43 A C 1.868 179.471 177.584 0.032 0.000 1.154 43 A CA 1.488 53.568 52.037 0.072 0.000 0.679 43 A CB -0.609 18.402 19.000 0.018 0.000 0.795 43 A HN 0.572 nan 8.150 nan 0.000 0.458 44 D N -0.226 120.198 120.400 0.040 0.000 2.162 44 D HA -0.080 4.560 4.640 -0.001 0.000 0.203 44 D C 2.099 178.417 176.300 0.031 0.000 0.967 44 D CA 1.859 55.875 54.000 0.027 0.000 0.840 44 D CB -0.173 40.641 40.800 0.024 0.000 0.972 44 D HN 0.482 nan 8.370 nan 0.000 0.482 45 V N -1.918 118.026 119.914 0.050 0.000 3.174 45 V HA 0.481 4.600 4.120 -0.001 0.000 0.254 45 V C 0.970 177.082 176.094 0.030 0.000 1.120 45 V CA 0.645 62.975 62.300 0.049 0.000 1.114 45 V CB 0.053 31.926 31.823 0.082 0.000 0.756 45 V HN 0.078 nan 8.190 nan 0.000 0.467 46 A N 0.873 123.703 122.820 0.018 0.000 3.409 46 A HA 0.704 5.023 4.320 -0.001 0.000 0.282 46 A C -2.919 174.657 177.584 -0.014 0.000 1.064 46 A CA -1.159 50.873 52.037 -0.008 0.000 0.889 46 A CB 0.032 19.014 19.000 -0.031 0.000 1.251 46 A HN 0.360 nan 8.150 nan 0.000 0.538 47 P HA 0.246 nan 4.420 nan 0.000 0.264 47 P C 1.285 178.563 177.300 -0.037 0.000 1.183 47 P CA 2.305 65.393 63.100 -0.020 0.000 0.763 47 P CB 0.728 32.415 31.700 -0.023 0.000 0.807 48 G N 1.172 109.944 108.800 -0.046 0.000 2.205 48 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.261 48 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.261 48 G C 0.117 174.958 174.900 -0.098 0.000 0.980 48 G CA 0.042 45.099 45.100 -0.073 0.000 0.632 48 G HN 0.517 nan 8.290 nan 0.000 0.533 49 K N 0.723 121.071 120.400 -0.086 0.000 2.098 49 K HA 0.764 5.083 4.320 -0.001 0.000 0.261 49 K C -0.107 176.392 176.600 -0.169 0.000 0.987 49 K CA -0.290 55.906 56.287 -0.151 0.000 0.916 49 K CB 1.690 34.111 32.500 -0.132 0.000 1.039 49 K HN 0.155 nan 8.250 nan 0.000 0.455 50 S N 1.086 116.589 115.700 -0.329 0.000 2.568 50 S HA 0.491 4.960 4.470 -0.001 0.000 0.293 50 S C -0.156 174.294 174.600 -0.250 0.000 1.089 50 S CA -0.840 57.148 58.200 -0.353 0.000 0.945 50 S CB 1.205 64.140 63.200 -0.443 0.000 1.077 50 S HN 0.309 nan 8.310 nan 0.000 0.485 51 I N 2.574 122.986 120.570 -0.264 0.000 2.496 51 I HA 0.530 4.699 4.170 -0.001 0.000 0.285 51 I C 0.912 177.131 176.117 0.169 0.000 1.080 51 I CA 0.593 61.809 61.300 -0.140 0.000 1.404 51 I CB -0.056 37.760 38.000 -0.308 0.000 1.403 51 I HN 0.823 nan 8.210 nan 0.000 0.539 52 G N 2.692 111.625 108.800 0.221 0.000 2.579 52 G HA2 0.516 4.475 3.960 -0.001 0.000 0.292 52 G HA3 0.516 4.475 3.960 -0.001 0.000 0.292 52 G C -0.041 174.948 174.900 0.149 0.000 1.484 52 G CA 0.120 45.329 45.100 0.182 0.000 0.813 52 G HN 0.934 nan 8.290 nan 0.000 0.515 53 G N -0.418 108.481 108.800 0.164 0.000 2.184 53 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.206 53 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.206 53 G C -0.106 174.876 174.900 0.135 0.000 0.995 53 G CA 0.353 45.569 45.100 0.194 0.000 0.651 53 G HN 0.781 nan 8.290 nan 0.000 0.511 54 D N 0.512 120.984 120.400 0.120 0.000 2.304 54 D HA 0.409 5.048 4.640 -0.001 0.000 0.247 54 D C 1.182 177.531 176.300 0.082 0.000 1.089 54 D CA -0.183 53.877 54.000 0.101 0.000 0.910 54 D CB 1.183 42.055 40.800 0.120 0.000 1.199 54 D HN 0.271 nan 8.370 nan 0.000 0.426 55 I N 1.442 122.049 120.570 0.062 0.000 2.648 55 I HA -0.043 4.126 4.170 -0.001 0.000 0.284 55 I C 0.212 176.399 176.117 0.117 0.000 1.153 55 I CA 0.142 61.477 61.300 0.058 0.000 1.426 55 I CB 0.258 38.271 38.000 0.023 0.000 1.381 55 I HN 0.165 nan 8.210 nan 0.000 0.571 56 F N 5.596 125.538 119.950 -0.013 0.000 2.427 56 F HA 0.208 4.735 4.527 -0.001 0.000 0.346 56 F C 1.285 177.064 175.800 -0.035 0.000 1.120 56 F CA -0.466 57.512 58.000 -0.036 0.000 1.033 56 F CB 1.663 40.646 39.000 -0.029 0.000 1.126 56 F HN 0.540 nan 8.300 nan 0.000 0.462 57 S N 3.834 119.160 115.700 -0.623 0.000 2.428 57 S HA -0.133 4.337 4.470 -0.001 0.000 0.230 57 S C 1.092 175.446 174.600 -0.411 0.000 1.014 57 S CA 1.229 59.173 58.200 -0.425 0.000 0.957 57 S CB -0.567 62.421 63.200 -0.353 0.000 0.784 57 S HN 0.892 nan 8.310 nan 0.000 0.499 58 N N 0.975 119.252 118.700 -0.704 0.000 2.735 58 N HA -0.177 4.563 4.740 -0.001 0.000 0.248 58 N C 0.530 175.910 175.510 -0.216 0.000 1.083 58 N CA 0.917 53.782 53.050 -0.308 0.000 0.703 58 N CB -1.581 36.803 38.487 -0.173 0.000 1.005 58 N HN 0.656 nan 8.380 nan 0.000 0.550 59 R N 0.038 120.384 120.500 -0.257 0.000 2.152 59 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 59 R C 1.144 177.387 176.300 -0.094 0.000 1.117 59 R CA 1.483 57.491 56.100 -0.154 0.000 0.981 59 R CB -0.061 30.140 30.300 -0.164 0.000 0.870 59 R HN 0.548 nan 8.270 nan 0.000 0.451 60 E N -0.580 119.577 120.200 -0.073 0.000 2.481 60 E HA 0.033 4.382 4.350 -0.001 0.000 0.195 60 E C 0.816 177.406 176.600 -0.016 0.000 1.047 60 E CA 0.357 56.745 56.400 -0.019 0.000 0.867 60 E CB 0.466 30.184 29.700 0.031 0.000 0.858 60 E HN 0.514 nan 8.360 nan 0.000 0.513 61 G N 2.044 110.816 108.800 -0.048 0.000 2.148 61 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.254 61 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.254 61 G C 0.827 175.682 174.900 -0.075 0.000 0.981 61 G CA 0.749 45.813 45.100 -0.059 0.000 0.670 61 G HN 0.264 nan 8.290 nan 0.000 0.528 62 K N -0.807 119.556 120.400 -0.062 0.000 2.288 62 K HA 0.222 4.541 4.320 -0.001 0.000 0.201 62 K C 1.216 177.640 176.600 -0.294 0.000 1.048 62 K CA 0.485 56.743 56.287 -0.049 0.000 0.956 62 K CB 0.142 32.761 32.500 0.199 0.000 0.746 62 K HN 0.454 nan 8.250 nan 0.000 0.461 63 L N 1.981 122.881 121.223 -0.540 0.000 2.344 63 L HA 0.320 4.659 4.340 -0.001 0.000 0.272 63 L C -2.271 174.351 176.870 -0.413 0.000 1.035 63 L CA -2.646 51.678 54.840 -0.861 0.000 0.807 63 L CB 0.879 41.964 42.059 -1.623 0.000 1.237 63 L HN -0.127 nan 8.230 nan 0.000 0.442 64 P HA 0.140 nan 4.420 nan 0.000 0.271 64 P C -0.424 177.017 177.300 0.235 0.000 1.216 64 P CA -0.103 63.028 63.100 0.052 0.000 0.771 64 P CB 0.859 32.630 31.700 0.118 0.000 0.864 65 G N 1.802 110.686 108.800 0.141 0.000 2.489 65 G HA2 0.680 4.640 3.960 -0.001 0.000 0.327 65 G HA3 0.680 4.640 3.960 -0.001 0.000 0.327 65 G C -1.219 173.724 174.900 0.073 0.000 1.189 65 G CA -0.597 44.595 45.100 0.153 0.000 0.962 65 G HN 0.609 nan 8.290 nan 0.000 0.486 66 K N -0.321 120.098 120.400 0.031 0.000 2.587 66 K HA 0.363 4.683 4.320 -0.001 0.000 0.276 66 K C -0.627 175.956 176.600 -0.028 0.000 0.956 66 K CA -0.615 55.667 56.287 -0.007 0.000 0.857 66 K CB 1.601 34.083 32.500 -0.030 0.000 1.431 66 K HN 0.487 nan 8.250 nan 0.000 0.420 67 S N 0.847 116.531 115.700 -0.027 0.000 2.544 67 S HA 0.251 4.721 4.470 -0.001 0.000 0.290 67 S C 1.061 175.629 174.600 -0.053 0.000 1.276 67 S CA 1.387 59.567 58.200 -0.033 0.000 1.075 67 S CB 0.489 63.672 63.200 -0.027 0.000 0.849 67 S HN 0.952 nan 8.310 nan 0.000 0.494 68 G N 2.776 111.541 108.800 -0.059 0.000 2.179 68 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 68 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 68 G C 0.141 174.968 174.900 -0.120 0.000 0.977 68 G CA 0.361 45.414 45.100 -0.078 0.000 0.641 68 G HN 0.742 nan 8.290 nan 0.000 0.533 69 R N 1.025 121.440 120.500 -0.141 0.000 2.265 69 R HA 0.532 4.871 4.340 -0.001 0.000 0.314 69 R C -0.671 175.484 176.300 -0.241 0.000 1.053 69 R CA 0.247 56.202 56.100 -0.242 0.000 0.931 69 R CB 0.465 30.601 30.300 -0.273 0.000 1.024 69 R HN 0.103 nan 8.270 nan 0.000 0.457 70 T N 4.305 118.668 114.554 -0.319 0.000 2.823 70 T HA 0.325 4.674 4.350 -0.001 0.000 0.279 70 T C -1.184 173.283 174.700 -0.388 0.000 0.998 70 T CA -0.321 61.638 62.100 -0.234 0.000 0.994 70 T CB 0.671 69.431 68.868 -0.180 0.000 0.960 70 T HN 0.501 nan 8.240 nan 0.000 0.448 71 W N 2.118 123.333 121.300 -0.140 0.000 2.551 71 W HA 0.657 5.316 4.660 -0.001 0.000 0.330 71 W C 0.598 176.997 176.519 -0.199 0.000 1.063 71 W CA -0.845 56.400 57.345 -0.166 0.000 1.222 71 W CB 1.160 30.593 29.460 -0.045 0.000 1.349 71 W HN 0.338 nan 8.180 nan 0.000 0.536 72 R N 1.362 121.745 120.500 -0.194 0.000 2.888 72 R HA 0.509 4.848 4.340 -0.001 0.000 0.266 72 R C -0.738 175.379 176.300 -0.304 0.000 1.020 72 R CA -1.162 54.733 56.100 -0.342 0.000 0.963 72 R CB 2.481 32.380 30.300 -0.668 0.000 1.197 72 R HN 0.595 nan 8.270 nan 0.000 0.481 73 E N 0.291 120.475 120.200 -0.028 0.000 2.336 73 E HA 0.814 5.164 4.350 -0.001 0.000 0.267 73 E C -1.581 175.162 176.600 0.238 0.000 0.906 73 E CA -1.276 55.214 56.400 0.150 0.000 0.781 73 E CB 2.251 32.074 29.700 0.205 0.000 1.261 73 E HN 0.554 nan 8.360 nan 0.000 0.436 74 A N 1.708 124.661 122.820 0.223 0.000 2.547 74 A HA 0.451 4.770 4.320 -0.001 0.000 0.297 74 A C -1.624 176.040 177.584 0.132 0.000 1.056 74 A CA -0.976 51.122 52.037 0.102 0.000 0.688 74 A CB 1.404 20.283 19.000 -0.200 0.000 1.282 74 A HN 0.618 nan 8.150 nan 0.000 0.400 75 D N 1.398 121.913 120.400 0.191 0.000 2.389 75 D HA 0.462 5.101 4.640 -0.001 0.000 0.247 75 D C 0.034 176.414 176.300 0.134 0.000 1.128 75 D CA 0.518 54.594 54.000 0.127 0.000 0.884 75 D CB 0.688 41.519 40.800 0.051 0.000 1.194 75 D HN 0.301 nan 8.370 nan 0.000 0.441 76 I N 2.338 122.883 120.570 -0.042 0.000 2.603 76 I HA 0.205 4.375 4.170 -0.001 0.000 0.300 76 I C 0.556 176.568 176.117 -0.176 0.000 1.017 76 I CA -0.573 60.594 61.300 -0.222 0.000 1.098 76 I CB 1.554 39.112 38.000 -0.737 0.000 1.279 76 I HN 0.366 nan 8.210 nan 0.000 0.437 77 N N 2.319 120.926 118.700 -0.156 0.000 2.828 77 N HA -0.288 4.452 4.740 -0.001 0.000 0.248 77 N C -0.412 175.081 175.510 -0.028 0.000 1.044 77 N CA 0.791 53.782 53.050 -0.098 0.000 0.851 77 N CB -1.638 36.784 38.487 -0.108 0.000 1.136 77 N HN 0.667 nan 8.380 nan 0.000 0.572 78 Y N 1.472 121.709 120.300 -0.106 0.000 2.319 78 Y HA 0.403 4.953 4.550 -0.001 0.000 0.328 78 Y C 1.844 177.687 175.900 -0.095 0.000 1.133 78 Y CA 1.095 59.144 58.100 -0.085 0.000 1.265 78 Y CB 0.837 39.243 38.460 -0.090 0.000 1.218 78 Y HN 0.179 nan 8.280 nan 0.000 0.508 79 T N -0.470 113.551 114.554 -0.888 0.000 3.232 79 T HA 0.349 4.698 4.350 -0.001 0.000 0.259 79 T C 0.077 174.248 174.700 -0.881 0.000 0.987 79 T CA 0.471 62.174 62.100 -0.661 0.000 1.096 79 T CB -0.387 68.280 68.868 -0.336 0.000 1.131 79 T HN 0.673 nan 8.240 nan 0.000 0.445 80 S N -0.637 114.505 115.700 -0.929 0.000 2.615 80 S HA 0.703 5.173 4.470 -0.001 0.000 0.269 80 S C 0.333 174.794 174.600 -0.232 0.000 1.161 80 S CA -0.131 57.765 58.200 -0.506 0.000 0.817 80 S CB 1.200 64.271 63.200 -0.216 0.000 1.131 80 S HN 1.782 nan 8.310 nan 0.000 0.467 81 G N 0.509 109.318 108.800 0.015 0.000 2.542 81 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.235 81 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.235 81 G C -0.592 174.409 174.900 0.170 0.000 1.286 81 G CA -0.303 44.834 45.100 0.062 0.000 0.904 81 G HN 1.104 nan 8.290 nan 0.000 0.577 82 F N 1.844 121.941 119.950 0.245 0.000 2.496 82 F HA 0.447 4.973 4.527 -0.001 0.000 0.344 82 F C 1.880 177.875 175.800 0.324 0.000 1.155 82 F CA 0.268 58.425 58.000 0.262 0.000 1.302 82 F CB 0.440 39.550 39.000 0.184 0.000 1.159 82 F HN 0.464 nan 8.300 nan 0.000 0.595 83 R N 1.765 122.530 120.500 0.440 0.000 2.679 83 R HA 0.030 4.370 4.340 -0.001 0.000 0.268 83 R C 0.162 176.647 176.300 0.309 0.000 1.044 83 R CA -0.335 55.936 56.100 0.284 0.000 1.105 83 R CB 0.136 30.542 30.300 0.177 0.000 0.989 83 R HN 0.700 nan 8.270 nan 0.000 0.447 84 N N -0.530 118.308 118.700 0.230 0.000 2.514 84 N HA 0.015 4.754 4.740 -0.001 0.000 0.299 84 N C 0.249 175.715 175.510 -0.073 0.000 1.292 84 N CA -0.448 52.673 53.050 0.118 0.000 0.963 84 N CB 0.274 38.817 38.487 0.093 0.000 1.124 84 N HN 0.444 nan 8.380 nan 0.000 0.580 85 S N -3.113 112.429 115.700 -0.263 0.000 2.556 85 S HA 0.179 4.648 4.470 -0.001 0.000 0.216 85 S C -0.677 173.657 174.600 -0.443 0.000 0.970 85 S CA -0.446 57.315 58.200 -0.732 0.000 0.912 85 S CB -0.450 62.398 63.200 -0.588 0.000 0.790 85 S HN 0.487 nan 8.310 nan 0.000 0.504 86 D N 2.445 122.723 120.400 -0.203 0.000 2.233 86 D HA 0.526 5.166 4.640 -0.001 0.000 0.240 86 D C -0.006 176.259 176.300 -0.058 0.000 1.074 86 D CA -0.234 53.734 54.000 -0.053 0.000 0.838 86 D CB 0.983 41.775 40.800 -0.014 0.000 1.124 86 D HN 0.124 nan 8.370 nan 0.000 0.475 87 R N 1.604 122.128 120.500 0.040 0.000 2.771 87 R HA 0.541 4.880 4.340 -0.001 0.000 0.274 87 R C -0.650 175.835 176.300 0.310 0.000 0.987 87 R CA -0.836 55.316 56.100 0.087 0.000 0.908 87 R CB 2.194 32.486 30.300 -0.013 0.000 1.213 87 R HN 0.427 nan 8.270 nan 0.000 0.468 88 I N 2.470 123.213 120.570 0.289 0.000 2.392 88 I HA 0.294 4.463 4.170 -0.001 0.000 0.295 88 I C -0.781 175.553 176.117 0.362 0.000 0.985 88 I CA -0.863 60.667 61.300 0.383 0.000 1.221 88 I CB 0.957 39.166 38.000 0.348 0.000 1.366 88 I HN 0.200 nan 8.210 nan 0.000 0.467 89 L N 8.645 130.094 121.223 0.376 0.000 2.305 89 L HA 0.420 4.759 4.340 -0.001 0.000 0.284 89 L C -1.083 176.140 176.870 0.588 0.000 1.013 89 L CA -0.650 54.378 54.840 0.314 0.000 0.819 89 L CB 1.218 43.269 42.059 -0.014 0.000 1.227 89 L HN 0.522 nan 8.230 nan 0.000 0.417 90 Y N 0.959 121.515 120.300 0.427 0.000 2.425 90 Y HA 0.704 5.253 4.550 -0.000 0.000 0.344 90 Y C 0.072 175.976 175.900 0.007 0.000 0.969 90 Y CA -1.323 56.963 58.100 0.310 0.000 1.052 90 Y CB 1.331 39.957 38.460 0.277 0.000 1.215 90 Y HN 0.553 nan 8.280 nan 0.000 0.451 91 S N 0.689 116.163 115.700 -0.376 0.000 2.713 91 S HA 0.317 4.786 4.470 -0.001 0.000 0.283 91 S C 0.852 174.976 174.600 -0.793 0.000 1.161 91 S CA -0.152 57.464 58.200 -0.973 0.000 0.999 91 S CB 1.220 63.516 63.200 -1.507 0.000 1.039 91 S HN 1.023 nan 8.310 nan 0.000 0.548 92 S N 0.047 115.280 115.700 -0.779 0.000 2.469 92 S HA -0.125 4.344 4.470 -0.001 0.000 0.238 92 S C 0.841 174.878 174.600 -0.938 0.000 0.998 92 S CA 0.980 58.708 58.200 -0.786 0.000 0.957 92 S CB -0.753 62.157 63.200 -0.483 0.000 0.764 92 S HN 0.904 nan 8.310 nan 0.000 0.514 93 D N -0.762 119.206 120.400 -0.720 0.000 2.388 93 D HA 0.032 4.672 4.640 -0.001 0.000 0.221 93 D C -0.292 175.860 176.300 -0.247 0.000 1.133 93 D CA -0.664 53.059 54.000 -0.462 0.000 0.831 93 D CB -1.236 39.418 40.800 -0.245 0.000 0.962 93 D HN 0.630 nan 8.370 nan 0.000 0.502 94 W N 0.094 121.365 121.300 -0.048 0.000 4.034 94 W HA -0.218 4.442 4.660 -0.000 0.000 0.345 94 W C -0.432 176.114 176.519 0.046 0.000 1.308 94 W CA -0.496 56.866 57.345 0.028 0.000 0.740 94 W CB -2.378 27.111 29.460 0.047 0.000 2.404 94 W HN 0.039 nan 8.180 nan 0.000 1.353 95 L N 1.390 122.693 121.223 0.134 0.000 2.371 95 L HA 0.536 4.876 4.340 -0.001 0.000 0.272 95 L C 0.887 177.996 176.870 0.398 0.000 1.124 95 L CA -0.496 54.493 54.840 0.248 0.000 0.816 95 L CB 0.486 42.725 42.059 0.299 0.000 1.129 95 L HN -0.038 nan 8.230 nan 0.000 0.448 96 I N 2.382 123.171 120.570 0.365 0.000 2.466 96 I HA 0.359 4.529 4.170 -0.001 0.000 0.289 96 I C -1.141 175.123 176.117 0.244 0.000 1.026 96 I CA -0.590 60.942 61.300 0.387 0.000 1.078 96 I CB 1.747 39.909 38.000 0.270 0.000 1.249 96 I HN 0.370 nan 8.210 nan 0.000 0.429 97 Y N 4.382 124.835 120.300 0.255 0.000 2.570 97 Y HA 0.550 5.099 4.550 -0.001 0.000 0.345 97 Y C -0.195 175.816 175.900 0.185 0.000 1.014 97 Y CA -0.922 57.275 58.100 0.162 0.000 1.063 97 Y CB 2.224 40.714 38.460 0.051 0.000 1.272 97 Y HN 0.436 nan 8.280 nan 0.000 0.477 98 K N -0.069 120.481 120.400 0.250 0.000 2.375 98 K HA 0.774 5.093 4.320 -0.001 0.000 0.249 98 K C -1.402 175.280 176.600 0.136 0.000 0.942 98 K CA -0.696 55.664 56.287 0.122 0.000 0.806 98 K CB 2.350 34.604 32.500 -0.410 0.000 1.227 98 K HN 0.603 nan 8.250 nan 0.000 0.430 99 T N 0.416 115.015 114.554 0.075 0.000 2.876 99 T HA 0.310 4.659 4.350 -0.001 0.000 0.289 99 T C -0.003 174.646 174.700 -0.084 0.000 1.014 99 T CA -0.420 61.581 62.100 -0.164 0.000 0.986 99 T CB 1.368 69.939 68.868 -0.494 0.000 1.021 99 T HN 0.780 nan 8.240 nan 0.000 0.458 100 T N -0.074 114.401 114.554 -0.131 0.000 3.145 100 T HA 0.268 4.618 4.350 -0.001 0.000 0.281 100 T C 0.029 174.638 174.700 -0.153 0.000 1.003 100 T CA -0.147 61.906 62.100 -0.078 0.000 0.901 100 T CB -0.092 68.768 68.868 -0.014 0.000 1.112 100 T HN 0.631 nan 8.240 nan 0.000 0.535 101 D N -0.262 120.011 120.400 -0.212 0.000 2.908 101 D HA 0.129 4.768 4.640 -0.001 0.000 0.361 101 D C -0.236 176.003 176.300 -0.103 0.000 1.416 101 D CA -0.736 53.179 54.000 -0.141 0.000 0.796 101 D CB -1.404 39.343 40.800 -0.089 0.000 1.185 101 D HN 0.443 nan 8.370 nan 0.000 0.451 102 H N -0.069 118.852 119.070 -0.248 0.000 2.748 102 H HA -0.241 4.315 4.556 -0.001 0.000 0.322 102 H C -0.465 174.774 175.328 -0.148 0.000 1.208 102 H CA 0.899 56.779 56.048 -0.280 0.000 1.151 102 H CB -2.143 27.596 29.762 -0.037 0.000 1.505 102 H HN 0.293 nan 8.280 nan 0.000 0.429 103 Y N -3.903 116.313 120.300 -0.140 0.000 4.668 103 Y HA -0.396 4.153 4.550 -0.001 0.000 0.234 103 Y C 1.661 177.389 175.900 -0.287 0.000 1.056 103 Y CA 1.150 59.089 58.100 -0.269 0.000 2.025 103 Y CB -2.126 36.441 38.460 0.178 0.000 1.613 103 Y HN 0.593 nan 8.280 nan 0.000 0.653 104 Q N 0.200 119.901 119.800 -0.165 0.000 2.089 104 Q HA 0.031 4.371 4.340 -0.001 0.000 0.195 104 Q C 1.156 177.054 176.000 -0.169 0.000 0.963 104 Q CA 1.568 57.317 55.803 -0.090 0.000 0.834 104 Q CB 0.305 29.024 28.738 -0.031 0.000 0.906 104 Q HN 0.609 nan 8.270 nan 0.000 0.452 105 T N -2.131 112.229 114.554 -0.324 0.000 2.916 105 T HA 0.656 5.006 4.350 -0.001 0.000 0.292 105 T C -0.842 173.573 174.700 -0.474 0.000 1.055 105 T CA -0.793 61.162 62.100 -0.240 0.000 1.009 105 T CB 1.395 70.206 68.868 -0.095 0.000 1.118 105 T HN -0.036 nan 8.240 nan 0.000 0.497 106 F N -0.153 119.812 119.950 0.024 0.000 2.599 106 F HA 0.689 5.215 4.527 -0.001 0.000 0.311 106 F C 0.221 176.086 175.800 0.108 0.000 1.076 106 F CA -0.716 57.319 58.000 0.059 0.000 0.937 106 F CB 2.955 41.986 39.000 0.052 0.000 1.282 106 F HN 0.671 nan 8.300 nan 0.000 0.460 107 T N 1.265 115.994 114.554 0.292 0.000 2.886 107 T HA 0.284 4.634 4.350 -0.001 0.000 0.292 107 T C -0.847 173.831 174.700 -0.038 0.000 1.012 107 T CA -0.989 61.182 62.100 0.118 0.000 0.982 107 T CB 1.850 70.706 68.868 -0.021 0.000 1.018 107 T HN 0.494 nan 8.240 nan 0.000 0.451 108 K N 2.728 122.951 120.400 -0.294 0.000 2.350 108 K HA 0.314 4.633 4.320 -0.001 0.000 0.279 108 K C 0.766 177.165 176.600 -0.334 0.000 1.027 108 K CA -0.197 55.637 56.287 -0.755 0.000 0.969 108 K CB 0.246 32.368 32.500 -0.630 0.000 0.954 108 K HN 0.732 nan 8.250 nan 0.000 0.474 109 I N 0.058 120.464 120.570 -0.273 0.000 4.403 109 I HA 0.291 4.460 4.170 -0.001 0.000 0.331 109 I C 0.025 176.100 176.117 -0.070 0.000 1.327 109 I CA -0.609 60.613 61.300 -0.131 0.000 1.175 109 I CB 0.439 38.381 38.000 -0.096 0.000 1.165 109 I HN 0.325 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.460 120.500 -0.067 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 110 R CB 0.000 30.326 30.300 0.043 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535