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 1cew_1_I DATA FIRST_RESID 9 DATA SEQUENCE GAPVPVDEND EGLQRALQFA MAEYNRASND KYSSRVVRVI SAKRQLVSGI DATA SEQUENCE KYILQVEIGR TTcPKSSGDL QScEFHDEPE MAKYTTcTFV VYSIPWLNQI DATA SEQUENCE KLLESKcQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.901 174.900 0.001 0.000 0.946 9 G CA 0.000 45.101 45.100 0.002 0.000 0.502 10 A N -0.787 122.032 122.820 -0.001 0.000 2.571 10 A HA 0.763 5.082 4.320 -0.000 0.000 0.296 10 A C -3.322 174.259 177.584 -0.004 0.000 1.005 10 A CA -0.629 51.407 52.037 -0.002 0.000 0.682 10 A CB 0.909 19.909 19.000 -0.000 0.000 1.292 10 A HN 0.726 nan 8.150 nan 0.000 0.420 11 P HA 0.510 nan 4.420 nan 0.000 0.280 11 P C -0.651 176.647 177.300 -0.003 0.000 1.244 11 P CA -0.224 62.871 63.100 -0.008 0.000 0.784 11 P CB 1.459 33.157 31.700 -0.004 0.000 0.913 12 V N 4.397 124.307 119.914 -0.007 0.000 2.876 12 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 12 V C -2.744 173.354 176.094 0.007 0.000 1.085 12 V CA -2.943 59.358 62.300 0.000 0.000 0.945 12 V CB 2.392 34.214 31.823 -0.003 0.000 1.017 12 V HN 0.330 nan 8.190 nan 0.000 0.428 13 P HA 0.335 nan 4.420 nan 0.000 0.272 13 P C -1.305 176.015 177.300 0.034 0.000 1.223 13 P CA 0.004 63.121 63.100 0.027 0.000 0.784 13 P CB 0.823 32.537 31.700 0.023 0.000 0.923 14 V N 1.693 121.641 119.914 0.057 0.000 2.555 14 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 14 V C 0.196 176.328 176.094 0.063 0.000 1.038 14 V CA -0.648 61.696 62.300 0.074 0.000 0.887 14 V CB 1.912 33.817 31.823 0.136 0.000 0.991 14 V HN 0.502 nan 8.190 nan 0.000 0.434 15 D N 2.202 122.632 120.400 0.051 0.000 2.304 15 D HA 0.110 4.749 4.640 -0.000 0.000 0.247 15 D C 0.818 177.141 176.300 0.038 0.000 1.089 15 D CA -0.345 53.678 54.000 0.037 0.000 0.910 15 D CB 1.587 42.404 40.800 0.028 0.000 1.199 15 D HN 0.586 nan 8.370 nan 0.000 0.426 16 E N 1.780 121.997 120.200 0.029 0.000 2.396 16 E HA -0.173 4.176 4.350 -0.000 0.000 0.200 16 E C 0.574 177.185 176.600 0.018 0.000 1.023 16 E CA 0.769 57.182 56.400 0.023 0.000 0.857 16 E CB 0.132 29.841 29.700 0.015 0.000 0.775 16 E HN 0.347 nan 8.360 nan 0.000 0.525 17 N N 0.765 119.477 118.700 0.020 0.000 2.280 17 N HA -0.019 4.721 4.740 -0.000 0.000 0.192 17 N C -0.378 175.142 175.510 0.018 0.000 1.109 17 N CA 0.023 53.083 53.050 0.016 0.000 0.855 17 N CB 0.264 38.759 38.487 0.014 0.000 0.974 17 N HN 0.108 nan 8.380 nan 0.000 0.482 18 D N 0.081 120.497 120.400 0.026 0.000 2.339 18 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 18 D C 1.152 177.463 176.300 0.019 0.000 1.115 18 D CA -0.030 53.990 54.000 0.034 0.000 0.917 18 D CB 0.930 41.768 40.800 0.064 0.000 1.192 18 D HN 0.265 nan 8.370 nan 0.000 0.428 19 E N 1.433 121.644 120.200 0.018 0.000 2.415 19 E HA 0.077 4.426 4.350 -0.000 0.000 0.197 19 E C 1.620 178.206 176.600 -0.023 0.000 1.007 19 E CA 0.079 56.477 56.400 -0.003 0.000 0.890 19 E CB 0.233 29.933 29.700 -0.001 0.000 0.891 19 E HN 0.518 nan 8.360 nan 0.000 0.496 20 G N 1.971 110.776 108.800 0.009 0.000 2.394 20 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 20 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 20 G C 1.521 176.261 174.900 -0.266 0.000 1.165 20 G CA 0.594 45.680 45.100 -0.024 0.000 0.784 20 G HN 0.209 nan 8.290 nan 0.000 0.535 21 L N 0.435 121.567 121.223 -0.153 0.000 1.994 21 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 21 L C 2.868 179.623 176.870 -0.192 0.000 1.071 21 L CA 2.002 56.713 54.840 -0.215 0.000 0.745 21 L CB -0.570 41.500 42.059 0.017 0.000 0.892 21 L HN 0.265 nan 8.230 nan 0.000 0.431 22 Q N -0.908 118.831 119.800 -0.101 0.000 2.297 22 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 22 Q C 2.248 178.194 176.000 -0.090 0.000 0.981 22 Q CA 1.668 57.428 55.803 -0.072 0.000 0.876 22 Q CB -0.179 28.538 28.738 -0.036 0.000 0.921 22 Q HN 0.509 nan 8.270 nan 0.000 0.446 23 R N -0.340 120.081 120.500 -0.133 0.000 2.140 23 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 23 R C 1.946 178.166 176.300 -0.132 0.000 1.059 23 R CA 0.864 56.892 56.100 -0.119 0.000 1.000 23 R CB 0.031 30.251 30.300 -0.133 0.000 0.910 23 R HN 0.167 nan 8.270 nan 0.000 0.455 24 A N 0.856 123.519 122.820 -0.262 0.000 1.930 24 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 24 A C 1.873 179.386 177.584 -0.118 0.000 1.176 24 A CA 0.679 52.546 52.037 -0.283 0.000 0.632 24 A CB -0.315 18.289 19.000 -0.659 0.000 0.819 24 A HN 0.331 nan 8.150 nan 0.000 0.445 25 L N -0.595 120.546 121.223 -0.136 0.000 2.179 25 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 25 L C 2.281 179.086 176.870 -0.109 0.000 1.096 25 L CA 1.854 56.633 54.840 -0.103 0.000 0.779 25 L CB -0.428 41.593 42.059 -0.064 0.000 0.922 25 L HN 0.503 nan 8.230 nan 0.000 0.443 26 Q N -2.038 117.721 119.800 -0.068 0.000 2.378 26 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 26 Q C 1.794 177.766 176.000 -0.048 0.000 0.954 26 Q CA 0.879 56.649 55.803 -0.055 0.000 0.901 26 Q CB 0.040 28.763 28.738 -0.026 0.000 0.981 26 Q HN 0.559 nan 8.270 nan 0.000 0.483 27 F N -0.237 119.607 119.950 -0.176 0.000 2.317 27 F HA 0.181 4.707 4.527 -0.001 0.000 0.293 27 F C 1.859 177.525 175.800 -0.223 0.000 1.085 27 F CA 0.920 58.821 58.000 -0.164 0.000 1.390 27 F CB -0.388 38.519 39.000 -0.154 0.000 1.077 27 F HN 0.006 nan 8.300 nan 0.000 0.517 28 A N 0.858 123.406 122.820 -0.455 0.000 1.892 28 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 28 A C 2.208 179.371 177.584 -0.703 0.000 1.188 28 A CA 2.066 53.592 52.037 -0.851 0.000 0.631 28 A CB -0.758 17.487 19.000 -1.259 0.000 0.822 28 A HN 0.419 nan 8.150 nan 0.000 0.447 29 M N -0.954 118.395 119.600 -0.419 0.000 2.349 29 M HA 0.029 4.509 4.480 -0.000 0.000 0.266 29 M C 2.315 178.564 176.300 -0.086 0.000 1.076 29 M CA 1.317 56.505 55.300 -0.188 0.000 1.126 29 M CB -1.100 31.433 32.600 -0.112 0.000 1.392 29 M HN 0.509 nan 8.290 nan 0.000 0.440 30 A N -0.874 121.844 122.820 -0.171 0.000 1.975 30 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 30 A C 2.025 179.521 177.584 -0.147 0.000 1.170 30 A CA 1.228 53.193 52.037 -0.120 0.000 0.656 30 A CB -0.360 18.565 19.000 -0.124 0.000 0.821 30 A HN 0.434 nan 8.150 nan 0.000 0.449 31 E N -1.638 118.397 120.200 -0.276 0.000 2.285 31 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 31 E C 1.537 178.069 176.600 -0.113 0.000 0.997 31 E CA 0.888 57.129 56.400 -0.265 0.000 0.845 31 E CB -0.292 29.110 29.700 -0.497 0.000 0.782 31 E HN 0.706 nan 8.360 nan 0.000 0.491 32 Y N 0.559 120.751 120.300 -0.180 0.000 2.206 32 Y HA -0.021 4.528 4.550 -0.001 0.000 0.292 32 Y C 1.886 177.770 175.900 -0.027 0.000 1.123 32 Y CA 1.433 59.512 58.100 -0.036 0.000 1.142 32 Y CB -0.168 38.329 38.460 0.061 0.000 1.006 32 Y HN 0.027 nan 8.280 nan 0.000 0.518 33 N N 0.744 119.509 118.700 0.109 0.000 2.192 33 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 33 N C 1.740 177.212 175.510 -0.064 0.000 1.013 33 N CA 1.554 54.620 53.050 0.027 0.000 0.863 33 N CB -0.198 38.329 38.487 0.065 0.000 0.990 33 N HN 0.494 nan 8.380 nan 0.000 0.430 34 R N 0.230 120.681 120.500 -0.081 0.000 2.119 34 R HA 0.102 4.442 4.340 -0.000 0.000 0.222 34 R C 2.117 178.350 176.300 -0.113 0.000 1.088 34 R CA 0.968 57.017 56.100 -0.085 0.000 0.984 34 R CB -0.061 30.191 30.300 -0.081 0.000 0.884 34 R HN 0.122 nan 8.270 nan 0.000 0.447 35 A N 1.114 123.840 122.820 -0.156 0.000 2.016 35 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 35 A C 1.069 178.544 177.584 -0.182 0.000 1.162 35 A CA 0.478 52.425 52.037 -0.151 0.000 0.662 35 A CB -0.104 18.803 19.000 -0.154 0.000 0.812 35 A HN 0.326 nan 8.150 nan 0.000 0.450 36 S N 1.341 116.883 115.700 -0.263 0.000 2.548 36 S HA 0.204 4.674 4.470 -0.000 0.000 0.277 36 S C 0.113 174.631 174.600 -0.137 0.000 1.315 36 S CA -0.253 57.806 58.200 -0.235 0.000 1.050 36 S CB 0.347 63.359 63.200 -0.313 0.000 0.918 36 S HN 0.545 nan 8.310 nan 0.000 0.497 37 N N 1.714 120.350 118.700 -0.106 0.000 2.714 37 N HA 0.122 4.861 4.740 -0.000 0.000 0.298 37 N C -0.799 174.661 175.510 -0.082 0.000 1.298 37 N CA -0.500 52.501 53.050 -0.082 0.000 1.007 37 N CB 0.147 38.594 38.487 -0.068 0.000 1.318 37 N HN 0.698 nan 8.380 nan 0.000 0.516 38 D N 1.163 121.513 120.400 -0.084 0.000 2.569 38 D HA 0.211 4.851 4.640 -0.000 0.000 0.266 38 D C 0.886 177.106 176.300 -0.132 0.000 1.164 38 D CA -0.547 53.394 54.000 -0.099 0.000 1.071 38 D CB 1.646 42.416 40.800 -0.050 0.000 1.183 38 D HN 0.221 nan 8.370 nan 0.000 0.613 39 K N -0.828 119.422 120.400 -0.251 0.000 2.391 39 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 39 K C -0.163 176.314 176.600 -0.206 0.000 1.087 39 K CA -0.088 56.021 56.287 -0.297 0.000 1.012 39 K CB 0.211 32.432 32.500 -0.466 0.000 0.925 39 K HN 0.194 nan 8.250 nan 0.000 0.547 40 Y N 2.040 122.343 120.300 0.006 0.000 2.453 40 Y HA 0.353 4.902 4.550 -0.001 0.000 0.326 40 Y C 0.694 176.608 175.900 0.022 0.000 1.186 40 Y CA -1.781 56.328 58.100 0.014 0.000 1.200 40 Y CB 1.340 39.812 38.460 0.020 0.000 1.247 40 Y HN -0.140 nan 8.280 nan 0.000 0.482 41 S N 0.767 116.591 115.700 0.206 0.000 2.566 41 S HA 0.266 4.736 4.470 -0.000 0.000 0.280 41 S C -0.317 174.370 174.600 0.145 0.000 1.343 41 S CA -0.245 58.036 58.200 0.134 0.000 1.036 41 S CB 0.132 63.379 63.200 0.080 0.000 0.866 41 S HN 0.599 nan 8.310 nan 0.000 0.526 42 S N 2.114 117.901 115.700 0.146 0.000 2.532 42 S HA 0.595 5.064 4.470 -0.000 0.000 0.301 42 S C -0.318 174.327 174.600 0.075 0.000 1.083 42 S CA -0.910 57.376 58.200 0.144 0.000 1.025 42 S CB 1.448 64.804 63.200 0.261 0.000 1.056 42 S HN 0.558 nan 8.310 nan 0.000 0.494 43 R N 0.687 121.210 120.500 0.039 0.000 2.854 43 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 43 R C -1.210 175.074 176.300 -0.027 0.000 0.994 43 R CA -0.798 55.303 56.100 0.001 0.000 0.945 43 R CB 1.635 31.939 30.300 0.006 0.000 1.194 43 R HN 0.447 nan 8.270 nan 0.000 0.476 44 V N 2.048 121.938 119.914 -0.040 0.000 2.530 44 V HA 0.087 4.207 4.120 -0.000 0.000 0.282 44 V C 0.890 176.946 176.094 -0.064 0.000 1.048 44 V CA -0.069 62.197 62.300 -0.056 0.000 0.997 44 V CB 1.482 33.282 31.823 -0.039 0.000 0.987 44 V HN 0.600 nan 8.190 nan 0.000 0.477 45 V N 4.357 124.201 119.914 -0.116 0.000 3.645 45 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 45 V C 0.542 176.551 176.094 -0.142 0.000 1.356 45 V CA 0.423 62.637 62.300 -0.143 0.000 1.051 45 V CB 0.034 31.677 31.823 -0.300 0.000 0.828 45 V HN 0.959 nan 8.190 nan 0.000 0.441 46 R N -0.574 119.851 120.500 -0.125 0.000 2.907 46 R HA 0.326 4.666 4.340 -0.000 0.000 0.246 46 R C -2.207 174.051 176.300 -0.070 0.000 1.082 46 R CA -0.446 55.597 56.100 -0.095 0.000 1.003 46 R CB 1.478 31.701 30.300 -0.129 0.000 1.261 46 R HN -0.075 nan 8.270 nan 0.000 0.474 47 V N 6.308 126.199 119.914 -0.039 0.000 2.465 47 V HA 0.273 4.392 4.120 -0.000 0.000 0.279 47 V C 1.313 177.393 176.094 -0.024 0.000 1.045 47 V CA -0.220 62.069 62.300 -0.020 0.000 0.938 47 V CB 1.425 33.250 31.823 0.002 0.000 0.986 47 V HN 0.722 nan 8.190 nan 0.000 0.467 48 I N 2.853 123.407 120.570 -0.027 0.000 2.731 48 I HA 0.070 4.239 4.170 -0.000 0.000 0.260 48 I C 0.864 176.975 176.117 -0.011 0.000 1.138 48 I CA 0.742 62.025 61.300 -0.028 0.000 1.461 48 I CB 0.341 38.316 38.000 -0.041 0.000 1.128 48 I HN 0.751 nan 8.210 nan 0.000 0.438 49 S N 0.324 116.025 115.700 0.002 0.000 2.537 49 S HA 0.815 5.285 4.470 -0.000 0.000 0.270 49 S C -0.903 173.721 174.600 0.039 0.000 1.142 49 S CA -0.722 57.488 58.200 0.017 0.000 0.870 49 S CB 2.330 65.539 63.200 0.015 0.000 1.112 49 S HN 0.120 nan 8.310 nan 0.000 0.466 50 A N 2.159 125.012 122.820 0.054 0.000 2.353 50 A HA 0.814 5.134 4.320 -0.000 0.000 0.299 50 A C -0.674 176.965 177.584 0.092 0.000 1.089 50 A CA -0.748 51.342 52.037 0.090 0.000 0.736 50 A CB 1.095 20.147 19.000 0.087 0.000 1.195 50 A HN 0.760 nan 8.150 nan 0.000 0.447 51 K N 1.202 121.666 120.400 0.106 0.000 2.385 51 K HA 0.701 5.021 4.320 -0.000 0.000 0.248 51 K C -0.514 176.114 176.600 0.047 0.000 0.955 51 K CA -0.826 55.501 56.287 0.067 0.000 0.816 51 K CB 2.786 35.310 32.500 0.040 0.000 1.250 51 K HN 0.903 nan 8.250 nan 0.000 0.434 52 R N 0.599 121.079 120.500 -0.034 0.000 2.837 52 R HA 0.426 4.766 4.340 -0.000 0.000 0.271 52 R C -1.366 174.860 176.300 -0.123 0.000 0.993 52 R CA -1.030 54.960 56.100 -0.183 0.000 0.931 52 R CB 1.751 31.810 30.300 -0.402 0.000 1.206 52 R HN 0.702 nan 8.270 nan 0.000 0.474 53 Q N 1.416 121.132 119.800 -0.140 0.000 2.377 53 Q HA 0.386 4.726 4.340 -0.000 0.000 0.279 53 Q C -1.544 174.424 176.000 -0.053 0.000 1.049 53 Q CA -1.214 54.546 55.803 -0.072 0.000 0.825 53 Q CB 2.003 30.724 28.738 -0.028 0.000 1.401 53 Q HN 0.477 nan 8.270 nan 0.000 0.404 54 L N 4.429 125.640 121.223 -0.020 0.000 2.264 54 L HA 0.350 4.689 4.340 -0.000 0.000 0.287 54 L C 0.022 176.926 176.870 0.058 0.000 1.039 54 L CA -0.174 54.675 54.840 0.015 0.000 0.829 54 L CB 1.114 43.175 42.059 0.004 0.000 1.211 54 L HN 0.941 nan 8.230 nan 0.000 0.427 55 V N 1.486 121.470 119.914 0.116 0.000 3.570 55 V HA 0.272 4.392 4.120 -0.000 0.000 0.257 55 V C 1.079 177.274 176.094 0.168 0.000 1.272 55 V CA 1.089 63.461 62.300 0.120 0.000 1.079 55 V CB 0.490 32.377 31.823 0.107 0.000 0.829 55 V HN 0.857 nan 8.190 nan 0.000 0.454 56 S N -0.897 114.945 115.700 0.235 0.000 5.361 56 S HA 0.295 4.765 4.470 -0.000 0.000 0.140 56 S C 1.178 175.984 174.600 0.343 0.000 1.100 56 S CA 0.475 58.840 58.200 0.275 0.000 1.373 56 S CB -0.574 62.829 63.200 0.339 0.000 1.803 56 S HN 1.173 nan 8.310 nan 0.000 0.495 57 G N 1.598 110.543 108.800 0.241 0.000 2.510 57 G HA2 0.657 4.617 3.960 -0.000 0.000 0.280 57 G HA3 0.657 4.617 3.960 -0.000 0.000 0.280 57 G C -0.814 174.064 174.900 -0.038 0.000 1.386 57 G CA -0.776 44.253 45.100 -0.118 0.000 1.047 57 G HN 0.423 nan 8.290 nan 0.000 0.527 58 I N -0.090 120.397 120.570 -0.138 0.000 2.339 58 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 58 I C 0.189 176.256 176.117 -0.083 0.000 0.994 58 I CA -0.321 60.907 61.300 -0.121 0.000 1.191 58 I CB 1.960 39.851 38.000 -0.182 0.000 1.343 58 I HN 0.294 nan 8.210 nan 0.000 0.458 59 K N 6.601 126.964 120.400 -0.062 0.000 2.339 59 K HA 0.450 4.770 4.320 -0.000 0.000 0.264 59 K C -1.561 174.980 176.600 -0.097 0.000 0.986 59 K CA -0.517 55.840 56.287 0.117 0.000 0.866 59 K CB 0.732 33.314 32.500 0.137 0.000 1.103 59 K HN 0.396 nan 8.250 nan 0.000 0.441 60 Y N 3.480 123.847 120.300 0.112 0.000 2.352 60 Y HA 0.424 4.974 4.550 0.000 0.000 0.326 60 Y C -0.020 175.939 175.900 0.097 0.000 1.166 60 Y CA -0.790 57.362 58.100 0.087 0.000 1.182 60 Y CB 1.246 39.753 38.460 0.078 0.000 1.216 60 Y HN 0.371 nan 8.280 nan 0.000 0.474 61 I N 4.144 124.844 120.570 0.216 0.000 2.448 61 I HA 0.238 4.408 4.170 -0.000 0.000 0.281 61 I C -1.384 174.829 176.117 0.161 0.000 1.027 61 I CA -0.298 61.101 61.300 0.165 0.000 1.111 61 I CB 0.790 38.847 38.000 0.094 0.000 1.236 61 I HN 0.233 nan 8.210 nan 0.000 0.452 62 L N 5.644 126.980 121.223 0.188 0.000 2.334 62 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 62 L C -0.086 176.843 176.870 0.098 0.000 1.036 62 L CA -0.594 54.346 54.840 0.166 0.000 0.807 62 L CB 1.303 43.517 42.059 0.258 0.000 1.231 62 L HN 0.570 nan 8.230 nan 0.000 0.438 63 Q N 1.554 121.380 119.800 0.043 0.000 2.290 63 Q HA 0.637 4.977 4.340 -0.000 0.000 0.269 63 Q C -1.451 174.521 176.000 -0.047 0.000 1.016 63 Q CA -0.408 55.375 55.803 -0.033 0.000 0.754 63 Q CB 3.116 31.835 28.738 -0.033 0.000 1.247 63 Q HN 0.348 nan 8.270 nan 0.000 0.451 64 V N 2.177 122.029 119.914 -0.104 0.000 2.789 64 V HA 0.285 4.405 4.120 -0.000 0.000 0.311 64 V C -0.602 175.408 176.094 -0.140 0.000 1.073 64 V CA -0.718 61.534 62.300 -0.081 0.000 0.921 64 V CB 2.402 34.236 31.823 0.019 0.000 1.009 64 V HN 0.677 nan 8.190 nan 0.000 0.426 65 E N 4.175 124.285 120.200 -0.149 0.000 2.200 65 E HA 0.518 4.868 4.350 -0.000 0.000 0.283 65 E C -1.109 175.374 176.600 -0.195 0.000 1.015 65 E CA -0.247 56.031 56.400 -0.202 0.000 0.819 65 E CB 1.956 31.469 29.700 -0.311 0.000 1.081 65 E HN 0.447 nan 8.360 nan 0.000 0.397 66 I N 1.524 121.997 120.570 -0.161 0.000 2.530 66 I HA 0.437 4.607 4.170 -0.000 0.000 0.297 66 I C 0.435 176.557 176.117 0.010 0.000 1.011 66 I CA -0.635 60.596 61.300 -0.114 0.000 1.107 66 I CB 2.137 40.012 38.000 -0.208 0.000 1.285 66 I HN 0.450 nan 8.210 nan 0.000 0.436 67 G N 3.844 112.689 108.800 0.076 0.000 2.498 67 G HA2 0.614 4.574 3.960 -0.000 0.000 0.312 67 G HA3 0.614 4.574 3.960 -0.000 0.000 0.312 67 G C -1.256 173.736 174.900 0.155 0.000 1.230 67 G CA -0.702 44.534 45.100 0.227 0.000 0.968 67 G HN 0.507 nan 8.290 nan 0.000 0.481 68 R N -0.325 120.261 120.500 0.143 0.000 2.410 68 R HA 0.556 4.896 4.340 -0.000 0.000 0.288 68 R C 0.764 177.099 176.300 0.058 0.000 1.051 68 R CA -0.231 55.938 56.100 0.115 0.000 1.021 68 R CB 1.041 31.418 30.300 0.128 0.000 1.032 68 R HN 0.681 nan 8.270 nan 0.000 0.481 69 T N -1.185 113.393 114.554 0.040 0.000 2.923 69 T HA 0.237 4.587 4.350 -0.000 0.000 0.281 69 T C 0.655 175.215 174.700 -0.234 0.000 0.995 69 T CA -0.630 61.441 62.100 -0.048 0.000 0.985 69 T CB 1.641 70.496 68.868 -0.021 0.000 1.114 69 T HN 0.616 nan 8.240 nan 0.000 0.548 70 T N -1.152 113.201 114.554 -0.335 0.000 3.243 70 T HA 0.321 4.671 4.350 -0.000 0.000 0.264 70 T C 0.136 174.487 174.700 -0.581 0.000 1.000 70 T CA -0.593 61.071 62.100 -0.727 0.000 0.901 70 T CB -1.190 67.429 68.868 -0.415 0.000 1.083 70 T HN 0.596 nan 8.240 nan 0.000 0.559 71 c N 3.615 122.056 118.600 -0.265 0.000 2.264 71 c HA 0.497 5.067 4.570 -0.000 0.000 0.322 71 c C -2.530 171.650 174.090 0.150 0.000 1.210 71 c CA -2.001 54.310 56.329 -0.030 0.000 1.539 71 c CB 0.485 42.990 42.510 -0.008 0.000 2.167 71 c HN 0.310 nan 8.230 nan 0.000 0.463 72 P HA 0.139 nan 4.420 nan 0.000 0.271 72 P C 0.435 177.805 177.300 0.116 0.000 1.220 72 P CA 0.064 63.317 63.100 0.255 0.000 0.768 72 P CB 0.500 32.316 31.700 0.194 0.000 0.848 73 K N 0.815 121.269 120.400 0.089 0.000 2.589 73 K HA -0.128 4.192 4.320 -0.000 0.000 0.195 73 K C 1.675 178.289 176.600 0.023 0.000 1.042 73 K CA 0.885 57.196 56.287 0.040 0.000 0.940 73 K CB -0.309 32.204 32.500 0.021 0.000 0.776 73 K HN 0.361 nan 8.250 nan 0.000 0.487 74 S N 1.220 116.939 115.700 0.030 0.000 2.371 74 S HA -0.063 4.407 4.470 -0.000 0.000 0.219 74 S C 1.049 175.663 174.600 0.022 0.000 1.040 74 S CA 0.384 58.596 58.200 0.020 0.000 0.958 74 S CB -0.060 63.153 63.200 0.022 0.000 0.860 74 S HN 0.414 nan 8.310 nan 0.000 0.487 75 S N 0.155 115.875 115.700 0.033 0.000 2.568 75 S HA 0.393 4.863 4.470 -0.000 0.000 0.282 75 S C 1.223 175.836 174.600 0.021 0.000 1.338 75 S CA 0.109 58.326 58.200 0.029 0.000 1.045 75 S CB 1.056 64.280 63.200 0.040 0.000 0.873 75 S HN 0.474 nan 8.310 nan 0.000 0.516 76 G N 1.610 110.421 108.800 0.018 0.000 2.494 76 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 76 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 76 G C 0.990 175.900 174.900 0.018 0.000 1.140 76 G CA 0.659 45.768 45.100 0.015 0.000 0.801 76 G HN 0.879 nan 8.290 nan 0.000 0.536 77 D N 0.530 120.942 120.400 0.021 0.000 2.357 77 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 77 D C 2.148 178.463 176.300 0.025 0.000 0.973 77 D CA 0.481 54.497 54.000 0.027 0.000 0.912 77 D CB -0.191 40.623 40.800 0.023 0.000 0.900 77 D HN 0.190 nan 8.370 nan 0.000 0.501 78 L N 0.635 121.865 121.223 0.012 0.000 1.987 78 L HA -0.297 4.043 4.340 -0.000 0.000 0.230 78 L C 2.378 179.221 176.870 -0.044 0.000 1.089 78 L CA 2.471 57.306 54.840 -0.007 0.000 0.802 78 L CB -1.026 41.026 42.059 -0.012 0.000 0.905 78 L HN 0.211 nan 8.230 nan 0.000 0.441 79 Q N -1.757 118.001 119.800 -0.069 0.000 2.245 79 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 79 Q C 2.328 178.198 176.000 -0.217 0.000 0.955 79 Q CA 1.233 56.909 55.803 -0.212 0.000 0.870 79 Q CB 0.037 28.639 28.738 -0.226 0.000 0.945 79 Q HN 0.681 nan 8.270 nan 0.000 0.461 80 S N -0.479 115.256 115.700 0.058 0.000 2.368 80 S HA -0.167 4.302 4.470 -0.000 0.000 0.224 80 S C 2.109 176.853 174.600 0.240 0.000 1.029 80 S CA 1.232 59.600 58.200 0.280 0.000 0.988 80 S CB -0.625 62.687 63.200 0.186 0.000 0.838 80 S HN 0.674 nan 8.310 nan 0.000 0.462 81 c N 1.627 120.287 118.600 0.099 0.000 2.413 81 c HA -0.067 4.503 4.570 -0.000 0.000 0.276 81 c C 2.497 176.636 174.090 0.082 0.000 1.236 81 c CA 1.711 58.090 56.329 0.083 0.000 1.735 81 c CB -1.634 40.894 42.510 0.030 0.000 2.031 81 c HN 0.731 nan 8.230 nan 0.000 0.474 82 E N -0.862 119.326 120.200 -0.020 0.000 2.150 82 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 82 E C 1.795 178.389 176.600 -0.009 0.000 0.985 82 E CA 1.336 57.696 56.400 -0.066 0.000 0.814 82 E CB -0.212 29.390 29.700 -0.165 0.000 0.752 82 E HN 0.755 nan 8.360 nan 0.000 0.466 83 F N -0.462 119.505 119.950 0.027 0.000 2.325 83 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 83 F C 2.057 177.747 175.800 -0.183 0.000 1.090 83 F CA 1.069 59.044 58.000 -0.041 0.000 1.392 83 F CB -0.305 38.704 39.000 0.014 0.000 1.053 83 F HN 0.077 nan 8.300 nan 0.000 0.521 84 H N -0.138 119.058 119.070 0.209 0.000 2.306 84 H HA -0.099 4.457 4.556 0.000 0.000 0.307 84 H C 2.137 177.502 175.328 0.062 0.000 1.061 84 H CA 1.788 57.904 56.048 0.113 0.000 1.359 84 H CB -0.339 29.477 29.762 0.090 0.000 1.407 84 H HN 0.137 nan 8.280 nan 0.000 0.517 85 D N 0.695 121.159 120.400 0.107 0.000 2.311 85 D HA -0.204 4.436 4.640 -0.000 0.000 0.212 85 D C 1.314 177.624 176.300 0.017 0.000 0.972 85 D CA 1.152 55.182 54.000 0.049 0.000 0.887 85 D CB -0.217 40.593 40.800 0.017 0.000 0.915 85 D HN 0.615 nan 8.370 nan 0.000 0.497 86 E N 0.834 121.035 120.200 0.003 0.000 3.805 86 E HA -0.257 4.092 4.350 -0.000 0.000 0.265 86 E C -1.626 174.982 176.600 0.014 0.000 1.259 86 E CA 2.457 58.851 56.400 -0.010 0.000 1.978 86 E CB -1.636 28.021 29.700 -0.071 0.000 1.780 86 E HN 0.438 nan 8.360 nan 0.000 0.278 87 P HA 0.477 nan 4.420 nan 0.000 0.249 87 P C -1.329 175.978 177.300 0.012 0.000 1.608 87 P CA -0.094 63.020 63.100 0.023 0.000 1.232 87 P CB 1.696 33.406 31.700 0.017 0.000 1.323 88 E N 1.901 122.104 120.200 0.004 0.000 2.368 88 E HA 0.561 4.911 4.350 -0.000 0.000 0.267 88 E C -1.160 175.408 176.600 -0.053 0.000 1.216 88 E CA -0.592 55.795 56.400 -0.022 0.000 0.891 88 E CB 0.967 30.660 29.700 -0.012 0.000 1.524 88 E HN 0.192 nan 8.360 nan 0.000 0.445 89 M N -1.490 118.060 119.600 -0.083 0.000 6.390 89 M HA -0.080 4.400 4.480 -0.000 0.000 0.175 89 M C 0.453 176.684 176.300 -0.115 0.000 0.508 89 M CA 0.450 55.701 55.300 -0.080 0.000 1.237 89 M CB -1.795 30.772 32.600 -0.055 0.000 0.690 89 M HN 0.795 nan 8.290 nan 0.000 0.584 90 A N 0.644 123.422 122.820 -0.070 0.000 3.172 90 A HA 0.018 4.338 4.320 -0.000 0.000 0.192 90 A C 0.548 178.077 177.584 -0.092 0.000 0.754 90 A CA 2.393 54.403 52.037 -0.046 0.000 1.183 90 A CB -0.301 18.709 19.000 0.016 0.000 0.751 90 A HN 0.631 nan 8.150 nan 0.000 0.513 91 K N -2.349 118.034 120.400 -0.028 0.000 2.378 91 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 91 K C -1.845 174.821 176.600 0.111 0.000 0.931 91 K CA -0.544 55.736 56.287 -0.012 0.000 0.794 91 K CB 0.845 33.367 32.500 0.038 0.000 1.181 91 K HN 0.365 nan 8.250 nan 0.000 0.425 92 Y N 1.516 121.821 120.300 0.009 0.000 2.316 92 Y HA 0.376 4.926 4.550 -0.000 0.000 0.331 92 Y C 0.266 176.164 175.900 -0.004 0.000 1.083 92 Y CA -0.405 57.693 58.100 -0.002 0.000 1.206 92 Y CB 1.548 40.003 38.460 -0.008 0.000 1.195 92 Y HN 0.458 nan 8.280 nan 0.000 0.497 93 T N 2.560 117.190 114.554 0.126 0.000 2.876 93 T HA 0.445 4.794 4.350 -0.000 0.000 0.289 93 T C -0.395 174.282 174.700 -0.039 0.000 1.014 93 T CA -0.638 61.490 62.100 0.046 0.000 0.986 93 T CB 1.406 70.307 68.868 0.054 0.000 1.021 93 T HN 0.434 nan 8.240 nan 0.000 0.458 94 T N 2.149 116.668 114.554 -0.059 0.000 2.823 94 T HA 0.571 4.921 4.350 -0.000 0.000 0.279 94 T C -0.516 174.081 174.700 -0.173 0.000 0.998 94 T CA -0.365 61.667 62.100 -0.115 0.000 0.994 94 T CB 0.418 69.235 68.868 -0.085 0.000 0.960 94 T HN 0.697 nan 8.240 nan 0.000 0.448 95 c N 2.038 120.463 118.600 -0.291 0.000 2.614 95 c HA 0.744 5.314 4.570 -0.000 0.000 0.320 95 c C 0.438 174.243 174.090 -0.476 0.000 1.200 95 c CA -0.750 55.299 56.329 -0.467 0.000 1.700 95 c CB 1.816 43.808 42.510 -0.863 0.000 2.275 95 c HN 0.820 nan 8.230 nan 0.000 0.492 96 T N 2.514 116.822 114.554 -0.410 0.000 2.756 96 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 96 T C -0.879 173.680 174.700 -0.235 0.000 0.985 96 T CA 0.093 62.037 62.100 -0.260 0.000 0.955 96 T CB 0.011 68.815 68.868 -0.106 0.000 0.930 96 T HN 0.357 nan 8.240 nan 0.000 0.451 97 F N 1.963 121.927 119.950 0.024 0.000 2.450 97 F HA 0.616 5.143 4.527 0.000 0.000 0.332 97 F C 0.098 175.944 175.800 0.076 0.000 1.093 97 F CA -1.173 56.856 58.000 0.048 0.000 1.003 97 F CB 1.385 40.412 39.000 0.044 0.000 1.151 97 F HN 0.138 nan 8.300 nan 0.000 0.474 98 V N 4.167 124.257 119.914 0.294 0.000 2.378 98 V HA 0.479 4.599 4.120 -0.000 0.000 0.288 98 V C -0.503 175.738 176.094 0.245 0.000 1.016 98 V CA -0.753 61.682 62.300 0.225 0.000 0.840 98 V CB 1.569 33.480 31.823 0.147 0.000 0.994 98 V HN 0.544 nan 8.190 nan 0.000 0.431 99 V N 5.126 125.208 119.914 0.281 0.000 2.547 99 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 99 V C -0.914 175.392 176.094 0.353 0.000 1.040 99 V CA -0.860 61.618 62.300 0.296 0.000 0.913 99 V CB 1.731 33.707 31.823 0.256 0.000 0.992 99 V HN 0.751 nan 8.190 nan 0.000 0.449 100 Y N 2.408 122.770 120.300 0.103 0.000 2.361 100 Y HA 0.642 5.193 4.550 0.002 0.000 0.337 100 Y C -0.123 175.759 175.900 -0.030 0.000 0.965 100 Y CA -0.593 57.537 58.100 0.050 0.000 1.091 100 Y CB 2.093 40.567 38.460 0.024 0.000 1.182 100 Y HN 0.586 nan 8.280 nan 0.000 0.450 101 S N 7.135 122.641 115.700 -0.324 0.000 2.530 101 S HA 0.587 5.057 4.470 -0.000 0.000 0.322 101 S C -0.728 173.486 174.600 -0.643 0.000 1.085 101 S CA -0.648 57.325 58.200 -0.378 0.000 1.096 101 S CB 0.052 63.192 63.200 -0.100 0.000 0.988 101 S HN 0.611 nan 8.310 nan 0.000 0.466 102 I N 7.439 127.595 120.570 -0.690 0.000 2.578 102 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 102 I C -1.705 173.872 176.117 -0.901 0.000 1.156 102 I CA -1.899 58.806 61.300 -0.992 0.000 1.165 102 I CB 1.203 38.629 38.000 -0.957 0.000 1.567 102 I HN 0.451 nan 8.210 nan 0.000 0.546 103 P HA -0.095 nan 4.420 nan 0.000 0.247 103 P C 0.720 177.944 177.300 -0.127 0.000 1.225 103 P CA 0.649 63.586 63.100 -0.272 0.000 0.768 103 P CB -0.245 31.388 31.700 -0.111 0.000 1.020 104 W N -1.379 119.879 121.300 -0.071 0.000 3.220 104 W HA 0.398 5.057 4.660 -0.001 0.000 0.328 104 W C 0.895 177.388 176.519 -0.043 0.000 1.205 104 W CA -0.150 57.167 57.345 -0.048 0.000 1.773 104 W CB -0.842 28.595 29.460 -0.038 0.000 1.086 104 W HN -0.274 nan 8.180 nan 0.000 0.622 105 L N 1.618 122.620 121.223 -0.368 0.000 2.766 105 L HA 0.205 4.545 4.340 -0.000 0.000 0.242 105 L C 0.615 177.385 176.870 -0.167 0.000 1.136 105 L CA -0.196 54.524 54.840 -0.200 0.000 0.933 105 L CB -0.418 41.473 42.059 -0.280 0.000 1.241 105 L HN -0.013 nan 8.230 nan 0.000 0.522 106 N N 2.181 120.760 118.700 -0.202 0.000 2.758 106 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 106 N C -0.090 175.293 175.510 -0.210 0.000 1.076 106 N CA 0.938 53.883 53.050 -0.175 0.000 0.696 106 N CB -0.634 37.791 38.487 -0.103 0.000 0.979 106 N HN 0.625 nan 8.380 nan 0.000 0.550 107 Q N 0.263 119.890 119.800 -0.289 0.000 2.397 107 Q HA 0.693 5.033 4.340 -0.000 0.000 0.275 107 Q C -1.181 174.620 176.000 -0.332 0.000 1.090 107 Q CA -0.849 54.791 55.803 -0.272 0.000 0.809 107 Q CB 2.220 30.823 28.738 -0.226 0.000 1.362 107 Q HN 0.355 nan 8.270 nan 0.000 0.431 108 I N 2.187 122.536 120.570 -0.369 0.000 2.447 108 I HA 0.518 4.688 4.170 -0.000 0.000 0.287 108 I C -1.666 174.126 176.117 -0.543 0.000 1.023 108 I CA -0.408 60.584 61.300 -0.513 0.000 1.083 108 I CB 1.302 38.843 38.000 -0.765 0.000 1.245 108 I HN 0.511 nan 8.210 nan 0.000 0.434 109 K N 6.906 127.176 120.400 -0.216 0.000 2.422 109 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 109 K C -1.676 175.081 176.600 0.261 0.000 0.933 109 K CA -0.847 55.491 56.287 0.084 0.000 0.798 109 K CB 2.664 35.244 32.500 0.133 0.000 1.238 109 K HN 0.597 nan 8.250 nan 0.000 0.428 110 L N 4.131 125.559 121.223 0.341 0.000 2.316 110 L HA 0.235 4.575 4.340 -0.000 0.000 0.280 110 L C 0.006 176.989 176.870 0.188 0.000 1.006 110 L CA -0.213 54.812 54.840 0.308 0.000 0.836 110 L CB 0.881 43.086 42.059 0.243 0.000 1.221 110 L HN 0.584 nan 8.230 nan 0.000 0.418 111 L N 3.228 124.551 121.223 0.167 0.000 2.316 111 L HA 0.408 4.748 4.340 -0.000 0.000 0.207 111 L C 0.441 177.369 176.870 0.096 0.000 1.070 111 L CA 0.778 55.680 54.840 0.104 0.000 0.820 111 L CB -0.001 42.100 42.059 0.070 0.000 0.992 111 L HN 0.768 nan 8.230 nan 0.000 0.466 112 E N -1.109 119.169 120.200 0.130 0.000 2.356 112 E HA 0.532 4.882 4.350 -0.000 0.000 0.275 112 E C -1.371 175.341 176.600 0.186 0.000 0.904 112 E CA -0.605 55.867 56.400 0.120 0.000 0.757 112 E CB 2.007 31.757 29.700 0.083 0.000 1.232 112 E HN -0.020 nan 8.360 nan 0.000 0.442 113 S N 2.869 118.669 115.700 0.168 0.000 2.571 113 S HA 0.502 4.972 4.470 -0.000 0.000 0.284 113 S C -0.888 173.737 174.600 0.041 0.000 1.128 113 S CA -1.044 57.263 58.200 0.179 0.000 0.970 113 S CB 1.576 65.002 63.200 0.376 0.000 1.039 113 S HN 0.503 nan 8.310 nan 0.000 0.485 114 K N 2.197 122.559 120.400 -0.063 0.000 2.449 114 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 114 K C -1.275 175.259 176.600 -0.110 0.000 0.989 114 K CA -0.515 55.738 56.287 -0.058 0.000 0.916 114 K CB 0.626 33.098 32.500 -0.048 0.000 1.136 114 K HN 0.858 nan 8.250 nan 0.000 0.439 115 c N 2.884 121.450 118.600 -0.055 0.000 2.365 115 c HA 0.484 5.054 4.570 -0.000 0.000 0.349 115 c C -0.007 174.071 174.090 -0.020 0.000 1.191 115 c CA -0.947 55.353 56.329 -0.049 0.000 2.114 115 c CB 1.317 43.844 42.510 0.028 0.000 2.367 115 c HN 0.726 nan 8.230 nan 0.000 0.530 116 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 116 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 116 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 116 Q CB 0.000 28.727 28.738 -0.017 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481