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 2cbq_1_E DATA FIRST_RESID 2 DATA SEQUENCE APTATVTPSS GLSDGTVVKV AGAGLQAGTA YWVYQRAAVD TGVHASNPAD DATA SEQUENCE LSSVTADANG SASTSLTVRR SFEGFLFDGT RWGTVDcTTA AcQVGLSDAA DATA SEQUENCE GNGPEGVAIS FN 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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 P HA 0.325 nan 4.420 nan 0.000 0.262 3 P C 0.128 177.416 177.300 -0.020 0.000 1.199 3 P CA 0.660 63.749 63.100 -0.019 0.000 0.763 3 P CB 0.567 32.273 31.700 0.010 0.000 0.790 4 T N 0.114 114.644 114.554 -0.040 0.000 2.916 4 T HA 0.866 5.215 4.350 -0.001 0.000 0.292 4 T C -0.962 173.710 174.700 -0.046 0.000 1.055 4 T CA -1.060 61.020 62.100 -0.033 0.000 1.009 4 T CB 2.224 71.075 68.868 -0.029 0.000 1.118 4 T HN 0.354 nan 8.240 nan 0.000 0.497 5 A N 1.597 124.396 122.820 -0.034 0.000 2.491 5 A HA 0.764 5.083 4.320 -0.001 0.000 0.293 5 A C -0.153 177.411 177.584 -0.033 0.000 1.047 5 A CA -0.746 51.268 52.037 -0.039 0.000 0.735 5 A CB 1.234 20.214 19.000 -0.032 0.000 1.281 5 A HN 1.450 nan 8.150 nan 0.000 0.398 6 T N -0.943 113.590 114.554 -0.036 0.000 2.863 6 T HA 0.731 5.080 4.350 -0.001 0.000 0.285 6 T C -0.800 173.877 174.700 -0.038 0.000 1.009 6 T CA -0.719 61.360 62.100 -0.035 0.000 0.989 6 T CB 1.515 70.364 68.868 -0.031 0.000 1.004 6 T HN 0.908 nan 8.240 nan 0.000 0.455 7 V N 3.041 122.929 119.914 -0.043 0.000 2.409 7 V HA 0.583 4.702 4.120 -0.001 0.000 0.291 7 V C -0.145 175.920 176.094 -0.049 0.000 1.020 7 V CA -0.607 61.664 62.300 -0.048 0.000 0.848 7 V CB 1.676 33.461 31.823 -0.062 0.000 0.990 7 V HN 1.163 nan 8.190 nan 0.000 0.430 8 T N 7.456 121.984 114.554 -0.042 0.000 2.864 8 T HA 0.467 4.816 4.350 -0.001 0.000 0.299 8 T C -2.575 172.101 174.700 -0.039 0.000 1.011 8 T CA -0.970 61.106 62.100 -0.039 0.000 0.975 8 T CB 2.024 70.874 68.868 -0.030 0.000 0.962 8 T HN 0.501 nan 8.240 nan 0.000 0.448 9 P HA 0.367 nan 4.420 nan 0.000 0.279 9 P C 0.275 177.522 177.300 -0.087 0.000 1.276 9 P CA -0.634 62.430 63.100 -0.059 0.000 0.801 9 P CB 1.241 32.908 31.700 -0.056 0.000 1.127 10 S N -2.237 113.405 115.700 -0.096 0.000 2.628 10 S HA 0.225 4.694 4.470 -0.001 0.000 0.246 10 S C 0.560 175.064 174.600 -0.159 0.000 1.062 10 S CA -0.144 57.980 58.200 -0.126 0.000 1.028 10 S CB -0.115 63.031 63.200 -0.090 0.000 0.985 10 S HN 0.383 nan 8.310 nan 0.000 0.551 11 S N 0.336 115.961 115.700 -0.125 0.000 2.600 11 S HA 0.702 5.172 4.470 -0.001 0.000 0.300 11 S C 0.762 175.301 174.600 -0.102 0.000 1.087 11 S CA -0.173 57.959 58.200 -0.114 0.000 0.965 11 S CB 1.225 64.386 63.200 -0.064 0.000 1.089 11 S HN 1.157 nan 8.310 nan 0.000 0.496 12 G N 0.826 109.581 108.800 -0.075 0.000 2.203 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.263 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.263 12 G C 0.007 174.889 174.900 -0.030 0.000 1.012 12 G CA 0.289 45.372 45.100 -0.029 0.000 0.749 12 G HN 0.516 nan 8.290 nan 0.000 0.512 13 L N -0.085 121.061 121.223 -0.130 0.000 2.476 13 L HA 0.502 4.841 4.340 -0.001 0.000 0.264 13 L C 0.822 177.817 176.870 0.209 0.000 1.224 13 L CA 0.082 54.850 54.840 -0.120 0.000 0.821 13 L CB 0.778 42.482 42.059 -0.592 0.000 1.101 13 L HN 0.212 nan 8.230 nan 0.000 0.488 14 S N -1.074 114.801 115.700 0.292 0.000 2.570 14 S HA 0.194 4.663 4.470 -0.001 0.000 0.286 14 S C -1.058 173.740 174.600 0.330 0.000 1.099 14 S CA -0.815 57.571 58.200 0.309 0.000 0.913 14 S CB 1.834 65.123 63.200 0.147 0.000 1.085 14 S HN 0.642 nan 8.310 nan 0.000 0.480 15 D N 0.538 121.039 120.400 0.168 0.000 2.487 15 D HA 0.386 5.026 4.640 -0.001 0.000 0.243 15 D C 1.300 177.669 176.300 0.115 0.000 1.154 15 D CA 1.975 56.028 54.000 0.088 0.000 0.876 15 D CB -0.013 40.781 40.800 -0.010 0.000 1.161 15 D HN 0.830 nan 8.370 nan 0.000 0.478 16 G N 2.417 111.295 108.800 0.131 0.000 2.175 16 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 16 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 16 G C 0.590 175.548 174.900 0.096 0.000 0.982 16 G CA 0.254 45.413 45.100 0.098 0.000 0.641 16 G HN 0.695 nan 8.290 nan 0.000 0.527 17 T N 1.044 115.673 114.554 0.126 0.000 2.940 17 T HA 0.413 4.762 4.350 -0.001 0.000 0.309 17 T C 0.627 175.363 174.700 0.061 0.000 1.056 17 T CA 0.271 62.421 62.100 0.084 0.000 1.137 17 T CB 2.086 71.000 68.868 0.077 0.000 0.976 17 T HN 0.493 nan 8.240 nan 0.000 0.547 18 V N 4.734 124.669 119.914 0.036 0.000 2.407 18 V HA 0.483 4.602 4.120 -0.001 0.000 0.278 18 V C 0.344 176.443 176.094 0.008 0.000 1.037 18 V CA -0.622 61.693 62.300 0.025 0.000 0.900 18 V CB 1.110 32.946 31.823 0.021 0.000 0.983 18 V HN 0.781 nan 8.190 nan 0.000 0.459 19 V N 2.423 122.337 119.914 0.001 0.000 2.815 19 V HA 0.666 4.785 4.120 -0.001 0.000 0.314 19 V C -0.385 175.702 176.094 -0.012 0.000 1.064 19 V CA -1.086 61.205 62.300 -0.016 0.000 0.952 19 V CB 1.815 33.617 31.823 -0.036 0.000 1.020 19 V HN 0.839 nan 8.190 nan 0.000 0.439 20 K N 2.977 123.367 120.400 -0.017 0.000 2.234 20 K HA 0.634 4.954 4.320 -0.001 0.000 0.277 20 K C -1.355 175.233 176.600 -0.020 0.000 1.038 20 K CA -0.504 55.775 56.287 -0.014 0.000 0.888 20 K CB 1.524 34.015 32.500 -0.014 0.000 1.091 20 K HN 0.726 nan 8.250 nan 0.000 0.467 21 V N 3.671 123.576 119.914 -0.015 0.000 2.370 21 V HA 0.536 4.655 4.120 -0.001 0.000 0.283 21 V C -0.212 175.870 176.094 -0.020 0.000 1.023 21 V CA -0.734 61.554 62.300 -0.020 0.000 0.857 21 V CB 1.004 32.819 31.823 -0.012 0.000 0.985 21 V HN 0.914 nan 8.190 nan 0.000 0.443 22 A N 3.790 126.592 122.820 -0.029 0.000 2.374 22 A HA 0.973 5.292 4.320 -0.001 0.000 0.317 22 A C 0.070 177.623 177.584 -0.052 0.000 1.094 22 A CA -0.224 51.791 52.037 -0.037 0.000 0.765 22 A CB 1.857 20.837 19.000 -0.034 0.000 1.268 22 A HN 1.045 nan 8.150 nan 0.000 0.438 23 G N -0.516 108.240 108.800 -0.074 0.000 2.563 23 G HA2 0.818 4.777 3.960 -0.001 0.000 0.302 23 G HA3 0.818 4.777 3.960 -0.001 0.000 0.302 23 G C -0.687 174.144 174.900 -0.115 0.000 1.301 23 G CA 0.063 45.098 45.100 -0.110 0.000 0.965 23 G HN 1.674 nan 8.290 nan 0.000 0.480 24 A N -0.501 122.251 122.820 -0.112 0.000 2.566 24 A HA 0.870 5.190 4.320 -0.001 0.000 0.292 24 A C 0.733 178.260 177.584 -0.096 0.000 1.112 24 A CA 0.183 52.165 52.037 -0.092 0.000 0.707 24 A CB 1.196 20.160 19.000 -0.059 0.000 1.302 24 A HN 2.601 nan 8.150 nan 0.000 0.409 25 G N -0.451 108.305 108.800 -0.073 0.000 2.273 25 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.280 25 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.280 25 G C -0.032 174.826 174.900 -0.071 0.000 1.047 25 G CA 0.870 45.938 45.100 -0.054 0.000 0.869 25 G HN 0.846 nan 8.290 nan 0.000 0.502 26 L N -1.466 119.684 121.223 -0.122 0.000 2.416 26 L HA 0.608 4.947 4.340 -0.001 0.000 0.263 26 L C 0.845 177.711 176.870 -0.006 0.000 1.065 26 L CA -1.173 53.565 54.840 -0.170 0.000 0.798 26 L CB 0.861 42.616 42.059 -0.507 0.000 1.267 26 L HN 0.141 nan 8.230 nan 0.000 0.467 27 Q N 1.368 121.257 119.800 0.148 0.000 2.323 27 Q HA 0.357 4.696 4.340 -0.001 0.000 0.257 27 Q C -0.390 175.689 176.000 0.132 0.000 1.022 27 Q CA -0.231 55.660 55.803 0.147 0.000 0.919 27 Q CB 1.176 30.020 28.738 0.178 0.000 1.220 27 Q HN 0.565 nan 8.270 nan 0.000 0.427 28 A N 3.519 126.377 122.820 0.063 0.000 2.566 28 A HA 0.386 4.705 4.320 -0.001 0.000 0.245 28 A C 1.322 178.933 177.584 0.046 0.000 1.056 28 A CA 0.780 52.843 52.037 0.044 0.000 0.757 28 A CB -0.675 18.337 19.000 0.020 0.000 0.979 28 A HN 1.446 nan 8.150 nan 0.000 0.508 29 G N 2.140 110.966 108.800 0.043 0.000 2.199 29 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.254 29 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.254 29 G C 0.481 175.392 174.900 0.017 0.000 0.982 29 G CA 0.608 45.720 45.100 0.021 0.000 0.632 29 G HN 1.221 nan 8.290 nan 0.000 0.529 30 T N 1.628 116.222 114.554 0.067 0.000 2.856 30 T HA 0.656 5.005 4.350 -0.001 0.000 0.292 30 T C 0.639 175.343 174.700 0.005 0.000 0.980 30 T CA 0.489 62.589 62.100 -0.001 0.000 1.091 30 T CB 1.587 70.449 68.868 -0.010 0.000 0.936 30 T HN 1.241 nan 8.240 nan 0.000 0.503 31 A N 3.134 125.835 122.820 -0.200 0.000 2.340 31 A HA 0.623 4.942 4.320 -0.001 0.000 0.268 31 A C -1.162 176.153 177.584 -0.448 0.000 1.100 31 A CA -0.298 51.605 52.037 -0.223 0.000 0.803 31 A CB 0.080 18.868 19.000 -0.353 0.000 1.043 31 A HN 0.812 nan 8.150 nan 0.000 0.488 32 Y N -0.382 119.805 120.300 -0.188 0.000 2.346 32 Y HA 0.370 4.919 4.550 -0.002 0.000 0.332 32 Y C -0.674 175.203 175.900 -0.037 0.000 0.985 32 Y CA -0.484 57.563 58.100 -0.089 0.000 1.112 32 Y CB 1.212 39.678 38.460 0.009 0.000 1.170 32 Y HN 0.784 nan 8.280 nan 0.000 0.447 33 W N 3.188 124.567 121.300 0.131 0.000 2.210 33 W HA 0.479 5.139 4.660 -0.000 0.000 0.330 33 W C -0.594 176.111 176.519 0.311 0.000 1.334 33 W CA -0.445 56.974 57.345 0.124 0.000 1.227 33 W CB 0.573 29.997 29.460 -0.059 0.000 1.178 33 W HN 0.134 nan 8.180 nan 0.000 0.560 34 V N 5.890 126.110 119.914 0.509 0.000 2.334 34 V HA 0.402 4.521 4.120 -0.001 0.000 0.281 34 V C -0.541 175.769 176.094 0.360 0.000 1.016 34 V CA -0.906 61.596 62.300 0.337 0.000 0.832 34 V CB -0.423 31.506 31.823 0.176 0.000 0.999 34 V HN 0.465 nan 8.190 nan 0.000 0.439 35 Y N 1.710 122.052 120.300 0.070 0.000 2.655 35 Y HA 0.718 5.267 4.550 -0.001 0.000 0.336 35 Y C -0.616 175.263 175.900 -0.034 0.000 1.154 35 Y CA -1.316 56.779 58.100 -0.009 0.000 1.055 35 Y CB 1.695 40.119 38.460 -0.060 0.000 1.295 35 Y HN 0.433 nan 8.280 nan 0.000 0.465 36 Q N 2.110 121.838 119.800 -0.120 0.000 2.256 36 Q HA 0.663 5.003 4.340 -0.001 0.000 0.257 36 Q C -1.000 174.902 176.000 -0.164 0.000 0.936 36 Q CA -0.860 54.821 55.803 -0.203 0.000 0.903 36 Q CB 1.546 30.145 28.738 -0.231 0.000 1.263 36 Q HN 0.917 nan 8.270 nan 0.000 0.440 37 R N 0.885 121.337 120.500 -0.079 0.000 2.844 37 R HA 0.934 5.273 4.340 -0.001 0.000 0.264 37 R C -1.902 174.403 176.300 0.008 0.000 1.077 37 R CA -0.997 55.132 56.100 0.049 0.000 0.953 37 R CB 1.012 31.345 30.300 0.056 0.000 1.272 37 R HN 0.508 nan 8.270 nan 0.000 0.447 38 A N -0.047 122.688 122.820 -0.142 0.000 2.589 38 A HA 0.728 5.047 4.320 -0.001 0.000 0.296 38 A C -1.426 175.921 177.584 -0.394 0.000 1.062 38 A CA -0.467 51.433 52.037 -0.228 0.000 0.686 38 A CB 1.909 20.857 19.000 -0.086 0.000 1.282 38 A HN 0.966 nan 8.150 nan 0.000 0.404 39 A N 1.540 124.226 122.820 -0.224 0.000 2.807 39 A HA 0.473 4.792 4.320 -0.001 0.000 0.307 39 A C 1.157 178.677 177.584 -0.105 0.000 1.532 39 A CA 0.232 52.303 52.037 0.058 0.000 1.215 39 A CB -1.083 18.024 19.000 0.178 0.000 1.127 39 A HN 1.999 nan 8.150 nan 0.000 0.543 40 V N -0.993 118.738 119.914 -0.304 0.000 2.667 40 V HA 0.074 4.193 4.120 -0.001 0.000 0.252 40 V C 0.533 176.517 176.094 -0.184 0.000 1.065 40 V CA 1.655 63.656 62.300 -0.498 0.000 1.083 40 V CB -0.519 30.370 31.823 -1.556 0.000 0.692 40 V HN 0.626 nan 8.190 nan 0.000 0.468 41 D N -1.402 118.931 120.400 -0.111 0.000 2.626 41 D HA 0.322 4.961 4.640 -0.001 0.000 0.278 41 D C -0.716 175.579 176.300 -0.008 0.000 1.211 41 D CA -0.349 53.657 54.000 0.010 0.000 0.903 41 D CB 2.006 42.859 40.800 0.087 0.000 1.408 41 D HN 0.062 nan 8.370 nan 0.000 0.454 42 T N 0.899 115.458 114.554 0.009 0.000 2.736 42 T HA 0.451 4.800 4.350 -0.001 0.000 0.275 42 T C 0.973 175.655 174.700 -0.030 0.000 0.962 42 T CA 1.119 63.214 62.100 -0.009 0.000 1.214 42 T CB -0.348 68.521 68.868 0.001 0.000 0.904 42 T HN 0.673 nan 8.240 nan 0.000 0.529 43 G N 2.606 111.368 108.800 -0.064 0.000 2.182 43 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.248 43 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.248 43 G C -0.040 174.784 174.900 -0.128 0.000 1.042 43 G CA -0.131 44.906 45.100 -0.105 0.000 0.775 43 G HN 0.795 nan 8.290 nan 0.000 0.501 44 V N 0.197 120.039 119.914 -0.120 0.000 2.668 44 V HA 0.474 4.593 4.120 -0.001 0.000 0.304 44 V C -0.202 175.842 176.094 -0.084 0.000 1.071 44 V CA -0.965 61.261 62.300 -0.123 0.000 0.894 44 V CB 1.910 33.689 31.823 -0.074 0.000 1.008 44 V HN 0.426 nan 8.190 nan 0.000 0.425 45 H N 2.438 121.334 119.070 -0.290 0.000 2.469 45 H HA 0.782 5.337 4.556 -0.002 0.000 0.342 45 H C -0.167 175.066 175.328 -0.159 0.000 1.115 45 H CA -0.506 55.384 56.048 -0.263 0.000 1.204 45 H CB 2.158 31.729 29.762 -0.317 0.000 1.492 45 H HN 0.826 nan 8.280 nan 0.000 0.499 46 A N 2.879 125.671 122.820 -0.047 0.000 2.342 46 A HA 0.593 4.912 4.320 -0.001 0.000 0.323 46 A C -0.605 177.167 177.584 0.313 0.000 1.125 46 A CA -0.575 51.521 52.037 0.098 0.000 0.785 46 A CB 1.352 20.276 19.000 -0.127 0.000 1.221 46 A HN 0.623 nan 8.150 nan 0.000 0.463 47 S N 0.302 116.241 115.700 0.398 0.000 2.726 47 S HA 0.553 5.023 4.470 -0.001 0.000 0.308 47 S C -0.346 174.347 174.600 0.154 0.000 1.115 47 S CA -0.710 57.658 58.200 0.279 0.000 0.965 47 S CB 1.335 64.701 63.200 0.277 0.000 1.145 47 S HN 0.781 nan 8.310 nan 0.000 0.532 48 N N 1.930 120.468 118.700 -0.269 0.000 2.706 48 N HA 0.363 5.103 4.740 -0.001 0.000 0.240 48 N C -1.780 173.664 175.510 -0.110 0.000 1.039 48 N CA -2.137 50.736 53.050 -0.297 0.000 0.888 48 N CB 1.108 39.030 38.487 -0.941 0.000 1.128 48 N HN 0.172 nan 8.380 nan 0.000 0.512 49 P HA -0.068 nan 4.420 nan 0.000 0.223 49 P C 0.935 178.183 177.300 -0.087 0.000 1.151 49 P CA 0.538 63.549 63.100 -0.148 0.000 0.787 49 P CB 0.277 31.800 31.700 -0.295 0.000 0.788 50 A N 0.785 123.592 122.820 -0.022 0.000 1.986 50 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 50 A C 1.811 179.396 177.584 0.002 0.000 1.171 50 A CA 1.890 53.931 52.037 0.007 0.000 0.640 50 A CB -0.860 18.177 19.000 0.062 0.000 0.811 50 A HN 0.138 nan 8.150 nan 0.000 0.451 51 D N -0.909 119.484 120.400 -0.011 0.000 2.469 51 D HA 0.121 4.761 4.640 -0.001 0.000 0.213 51 D C 0.328 176.638 176.300 0.017 0.000 1.135 51 D CA -0.441 53.562 54.000 0.004 0.000 0.834 51 D CB 0.154 40.956 40.800 0.003 0.000 1.009 51 D HN 0.306 nan 8.370 nan 0.000 0.507 52 L N 1.701 122.929 121.223 0.008 0.000 2.573 52 L HA 0.054 4.393 4.340 -0.001 0.000 0.290 52 L C 0.091 177.028 176.870 0.111 0.000 1.247 52 L CA 1.305 56.178 54.840 0.054 0.000 0.876 52 L CB 0.670 42.704 42.059 -0.041 0.000 1.123 52 L HN -0.092 nan 8.230 nan 0.000 0.505 53 S N 2.808 118.618 115.700 0.183 0.000 2.794 53 S HA 0.877 5.346 4.470 -0.001 0.000 0.299 53 S C -0.720 174.029 174.600 0.249 0.000 1.179 53 S CA 0.141 58.446 58.200 0.174 0.000 0.838 53 S CB 1.592 64.857 63.200 0.109 0.000 1.206 53 S HN 1.173 nan 8.310 nan 0.000 0.523 54 S N -0.084 115.703 115.700 0.145 0.000 2.671 54 S HA 0.875 5.345 4.470 -0.001 0.000 0.277 54 S C -1.582 173.041 174.600 0.039 0.000 1.165 54 S CA -0.562 57.688 58.200 0.084 0.000 0.822 54 S CB 1.237 64.370 63.200 -0.112 0.000 1.150 54 S HN 0.996 nan 8.310 nan 0.000 0.479 55 V N 0.243 120.175 119.914 0.030 0.000 3.147 55 V HA 0.765 4.885 4.120 -0.001 0.000 0.306 55 V C -1.251 174.874 176.094 0.052 0.000 1.209 55 V CA -0.312 62.010 62.300 0.037 0.000 1.023 55 V CB 2.625 34.479 31.823 0.052 0.000 1.059 55 V HN 1.143 nan 8.190 nan 0.000 0.435 56 T N 3.690 118.266 114.554 0.036 0.000 2.864 56 T HA 0.627 4.976 4.350 -0.001 0.000 0.299 56 T C -0.075 174.655 174.700 0.050 0.000 1.011 56 T CA 0.200 62.333 62.100 0.054 0.000 0.975 56 T CB 1.260 70.128 68.868 0.001 0.000 0.962 56 T HN 1.133 nan 8.240 nan 0.000 0.448 57 A N 3.731 126.603 122.820 0.088 0.000 2.565 57 A HA 0.340 4.659 4.320 -0.001 0.000 0.237 57 A C 0.677 178.268 177.584 0.012 0.000 1.053 57 A CA -0.184 51.861 52.037 0.013 0.000 0.755 57 A CB -0.174 18.836 19.000 0.017 0.000 0.980 57 A HN 0.895 nan 8.150 nan 0.000 0.506 58 D N 1.559 121.953 120.400 -0.009 0.000 2.440 58 D HA 0.446 5.085 4.640 -0.001 0.000 0.269 58 D C 1.232 177.530 176.300 -0.004 0.000 1.249 58 D CA 0.111 54.107 54.000 -0.006 0.000 1.055 58 D CB 0.139 40.932 40.800 -0.012 0.000 1.104 58 D HN 0.475 nan 8.370 nan 0.000 0.561 59 A N -0.640 122.177 122.820 -0.005 0.000 2.084 59 A HA -0.196 4.123 4.320 -0.001 0.000 0.221 59 A C 1.316 178.897 177.584 -0.005 0.000 1.161 59 A CA 1.253 53.287 52.037 -0.004 0.000 0.653 59 A CB -0.734 18.263 19.000 -0.004 0.000 0.802 59 A HN 0.550 nan 8.150 nan 0.000 0.457 60 N N -1.133 117.561 118.700 -0.010 0.000 2.234 60 N HA 0.228 4.967 4.740 -0.001 0.000 0.227 60 N C 0.825 176.322 175.510 -0.021 0.000 1.151 60 N CA 0.754 53.795 53.050 -0.014 0.000 0.865 60 N CB 0.651 39.129 38.487 -0.015 0.000 1.066 60 N HN 0.565 nan 8.380 nan 0.000 0.515 61 G N 0.731 109.518 108.800 -0.022 0.000 2.198 61 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.257 61 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.257 61 G C -0.263 174.591 174.900 -0.076 0.000 1.042 61 G CA 0.327 45.402 45.100 -0.042 0.000 0.791 61 G HN 0.307 nan 8.290 nan 0.000 0.502 62 S N -0.833 114.831 115.700 -0.061 0.000 2.600 62 S HA 1.015 5.485 4.470 -0.001 0.000 0.300 62 S C 0.102 174.666 174.600 -0.060 0.000 1.087 62 S CA 0.149 58.308 58.200 -0.068 0.000 0.965 62 S CB 2.348 65.520 63.200 -0.047 0.000 1.089 62 S HN 1.984 nan 8.310 nan 0.000 0.496 63 A N 1.272 124.054 122.820 -0.063 0.000 2.586 63 A HA 0.688 5.007 4.320 -0.001 0.000 0.296 63 A C -0.891 176.670 177.584 -0.038 0.000 1.040 63 A CA -0.781 51.230 52.037 -0.043 0.000 0.701 63 A CB 0.563 19.540 19.000 -0.037 0.000 1.277 63 A HN 1.110 nan 8.150 nan 0.000 0.413 64 S N 0.069 115.756 115.700 -0.022 0.000 2.632 64 S HA 0.992 5.461 4.470 -0.001 0.000 0.289 64 S C -0.375 174.222 174.600 -0.005 0.000 1.115 64 S CA -0.199 57.991 58.200 -0.016 0.000 0.889 64 S CB 2.047 65.237 63.200 -0.017 0.000 1.116 64 S HN 2.142 nan 8.310 nan 0.000 0.486 65 T N 0.261 114.815 114.554 -0.000 0.000 2.722 65 T HA 0.560 4.909 4.350 -0.001 0.000 0.314 65 T C -1.293 173.412 174.700 0.009 0.000 1.675 65 T CA -0.283 61.822 62.100 0.008 0.000 1.003 65 T CB 0.988 69.868 68.868 0.019 0.000 1.602 65 T HN 1.306 nan 8.240 nan 0.000 0.496 66 S N 1.527 117.235 115.700 0.013 0.000 2.646 66 S HA 0.864 5.333 4.470 -0.001 0.000 0.276 66 S C -0.840 173.773 174.600 0.022 0.000 1.222 66 S CA -0.752 57.456 58.200 0.014 0.000 1.014 66 S CB 1.494 64.703 63.200 0.014 0.000 0.991 66 S HN 0.860 nan 8.310 nan 0.000 0.533 67 L N 1.034 122.268 121.223 0.019 0.000 2.543 67 L HA 0.502 4.841 4.340 -0.001 0.000 0.265 67 L C -0.792 176.094 176.870 0.026 0.000 0.945 67 L CA -0.058 54.797 54.840 0.024 0.000 0.869 67 L CB 2.074 44.143 42.059 0.018 0.000 1.294 67 L HN 0.840 nan 8.230 nan 0.000 0.405 68 T N 4.408 118.983 114.554 0.034 0.000 2.749 68 T HA 0.547 4.896 4.350 -0.001 0.000 0.295 68 T C -0.166 174.572 174.700 0.065 0.000 0.936 68 T CA -0.168 61.962 62.100 0.049 0.000 1.060 68 T CB 0.696 69.593 68.868 0.048 0.000 0.904 68 T HN 0.585 nan 8.240 nan 0.000 0.500 69 V N 2.834 122.811 119.914 0.104 0.000 2.472 69 V HA 0.748 4.867 4.120 -0.001 0.000 0.290 69 V C -0.192 176.069 176.094 0.277 0.000 1.037 69 V CA -1.116 61.294 62.300 0.183 0.000 0.908 69 V CB 1.310 33.246 31.823 0.190 0.000 0.985 69 V HN 0.582 nan 8.190 nan 0.000 0.454 70 R N 3.055 123.720 120.500 0.274 0.000 2.664 70 R HA 0.508 4.847 4.340 -0.001 0.000 0.286 70 R C 0.854 177.137 176.300 -0.027 0.000 0.967 70 R CA -0.758 55.448 56.100 0.176 0.000 0.933 70 R CB 1.677 32.104 30.300 0.212 0.000 1.146 70 R HN 0.947 nan 8.270 nan 0.000 0.468 71 R N 0.169 120.437 120.500 -0.387 0.000 2.127 71 R HA 0.121 4.460 4.340 -0.001 0.000 0.217 71 R C -0.373 175.735 176.300 -0.321 0.000 1.074 71 R CA 0.877 56.481 56.100 -0.827 0.000 0.991 71 R CB 0.467 30.349 30.300 -0.697 0.000 0.895 71 R HN 0.455 nan 8.270 nan 0.000 0.450 72 S N -0.274 115.354 115.700 -0.120 0.000 2.549 72 S HA 0.585 5.054 4.470 -0.001 0.000 0.280 72 S C -1.363 173.294 174.600 0.094 0.000 1.109 72 S CA -0.714 57.429 58.200 -0.096 0.000 0.905 72 S CB 1.785 64.929 63.200 -0.094 0.000 1.081 72 S HN 0.311 nan 8.310 nan 0.000 0.477 73 F N -1.123 118.840 119.950 0.021 0.000 2.725 73 F HA 0.531 5.057 4.527 -0.001 0.000 0.309 73 F C -1.009 174.838 175.800 0.077 0.000 1.132 73 F CA -1.037 56.997 58.000 0.056 0.000 0.957 73 F CB 0.690 39.736 39.000 0.077 0.000 1.286 73 F HN 0.423 nan 8.300 nan 0.000 0.440 74 E N 1.452 121.862 120.200 0.350 0.000 2.299 74 E HA 0.429 4.778 4.350 -0.001 0.000 0.272 74 E C 0.101 176.930 176.600 0.381 0.000 1.043 74 E CA -0.090 56.432 56.400 0.204 0.000 0.895 74 E CB 1.146 30.939 29.700 0.154 0.000 1.011 74 E HN 0.923 nan 8.360 nan 0.000 0.432 75 G N 3.021 111.957 108.800 0.227 0.000 2.377 75 G HA2 0.450 4.409 3.960 -0.001 0.000 0.299 75 G HA3 0.450 4.409 3.960 -0.001 0.000 0.299 75 G C -0.985 173.938 174.900 0.038 0.000 1.150 75 G CA -0.392 44.934 45.100 0.377 0.000 0.847 75 G HN 0.333 nan 8.290 nan 0.000 0.501 76 F N 0.257 120.385 119.950 0.298 0.000 2.551 76 F HA 0.474 5.000 4.527 -0.001 0.000 0.316 76 F C 0.408 176.343 175.800 0.224 0.000 1.089 76 F CA -0.757 57.373 58.000 0.217 0.000 0.915 76 F CB 2.114 41.182 39.000 0.113 0.000 1.186 76 F HN 0.144 nan 8.300 nan 0.000 0.456 77 L N 2.814 124.263 121.223 0.377 0.000 2.421 77 L HA 0.296 4.635 4.340 -0.001 0.000 0.263 77 L C 1.071 178.180 176.870 0.399 0.000 1.122 77 L CA -0.438 54.597 54.840 0.326 0.000 0.804 77 L CB 0.746 42.940 42.059 0.225 0.000 1.150 77 L HN 0.738 nan 8.230 nan 0.000 0.457 78 F N 0.468 120.448 119.950 0.050 0.000 2.307 78 F HA -0.229 4.298 4.527 -0.001 0.000 0.301 78 F C 1.999 177.793 175.800 -0.009 0.000 1.076 78 F CA 0.538 58.530 58.000 -0.014 0.000 1.383 78 F CB -0.013 38.977 39.000 -0.017 0.000 1.055 78 F HN 0.706 nan 8.300 nan 0.000 0.526 79 D N -0.576 119.954 120.400 0.216 0.000 2.328 79 D HA 0.100 4.739 4.640 -0.001 0.000 0.221 79 D C 1.643 178.009 176.300 0.110 0.000 1.072 79 D CA 0.938 55.015 54.000 0.128 0.000 0.850 79 D CB 0.186 41.052 40.800 0.111 0.000 0.922 79 D HN 0.331 nan 8.370 nan 0.000 0.516 80 G N -0.049 108.834 108.800 0.138 0.000 2.195 80 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.246 80 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.246 80 G C 0.467 175.513 174.900 0.242 0.000 0.984 80 G CA 0.295 45.486 45.100 0.150 0.000 0.633 80 G HN 0.444 nan 8.290 nan 0.000 0.525 81 T N 1.380 116.062 114.554 0.213 0.000 2.888 81 T HA 0.355 4.704 4.350 -0.001 0.000 0.301 81 T C 0.757 175.586 174.700 0.215 0.000 1.001 81 T CA 0.191 62.405 62.100 0.190 0.000 1.147 81 T CB 0.988 69.948 68.868 0.152 0.000 0.931 81 T HN 0.546 nan 8.240 nan 0.000 0.541 82 R N 2.799 123.368 120.500 0.115 0.000 2.291 82 R HA 0.065 4.404 4.340 -0.001 0.000 0.333 82 R C 0.562 176.800 176.300 -0.103 0.000 1.082 82 R CA -0.347 55.651 56.100 -0.171 0.000 0.948 82 R CB 0.016 30.216 30.300 -0.166 0.000 1.009 82 R HN 0.825 nan 8.270 nan 0.000 0.460 83 W N 5.288 126.438 121.300 -0.251 0.000 2.444 83 W HA 0.171 4.830 4.660 -0.001 0.000 0.308 83 W C 0.683 177.105 176.519 -0.162 0.000 1.183 83 W CA 2.117 59.378 57.345 -0.140 0.000 1.340 83 W CB 0.269 29.686 29.460 -0.072 0.000 1.138 83 W HN 0.831 nan 8.180 nan 0.000 0.510 84 G N -1.559 107.182 108.800 -0.098 0.000 2.346 84 G HA2 0.005 3.965 3.960 -0.001 0.000 0.294 84 G HA3 0.005 3.965 3.960 -0.001 0.000 0.294 84 G C -0.866 174.013 174.900 -0.036 0.000 1.294 84 G CA -0.561 44.389 45.100 -0.250 0.000 0.962 84 G HN -0.060 nan 8.290 nan 0.000 0.508 85 T N 0.146 114.632 114.554 -0.113 0.000 2.916 85 T HA 0.453 4.802 4.350 -0.001 0.000 0.303 85 T C 0.248 174.951 174.700 0.005 0.000 1.025 85 T CA 0.176 62.233 62.100 -0.072 0.000 1.142 85 T CB 1.193 70.005 68.868 -0.094 0.000 0.947 85 T HN 0.938 nan 8.240 nan 0.000 0.544 86 V N 3.477 123.255 119.914 -0.228 0.000 2.444 86 V HA 0.335 4.455 4.120 -0.001 0.000 0.294 86 V C -0.278 175.585 176.094 -0.384 0.000 1.022 86 V CA -0.860 61.237 62.300 -0.337 0.000 0.850 86 V CB 1.870 33.149 31.823 -0.907 0.000 0.992 86 V HN 0.891 nan 8.190 nan 0.000 0.426 87 D N 3.129 123.416 120.400 -0.189 0.000 2.427 87 D HA 0.275 4.915 4.640 -0.001 0.000 0.226 87 D C 0.749 176.981 176.300 -0.113 0.000 1.076 87 D CA -0.278 53.631 54.000 -0.153 0.000 0.849 87 D CB 1.274 42.020 40.800 -0.091 0.000 1.052 87 D HN 0.518 nan 8.370 nan 0.000 0.515 88 c N 2.576 121.104 118.600 -0.119 0.000 2.485 88 c HA -0.035 4.535 4.570 -0.001 0.000 0.283 88 c C 2.230 176.344 174.090 0.041 0.000 1.478 88 c CA 0.376 56.709 56.329 0.006 0.000 1.741 88 c CB -1.326 41.258 42.510 0.123 0.000 1.675 88 c HN 0.709 nan 8.230 nan 0.000 0.573 89 T N 0.753 115.289 114.554 -0.030 0.000 2.867 89 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 89 T C 1.991 176.708 174.700 0.028 0.000 1.057 89 T CA 2.240 64.345 62.100 0.008 0.000 1.136 89 T CB -0.166 68.688 68.868 -0.025 0.000 0.874 89 T HN 0.837 nan 8.240 nan 0.000 0.466 90 T N -0.893 113.668 114.554 0.012 0.000 3.058 90 T HA 0.542 4.891 4.350 -0.001 0.000 0.247 90 T C 1.017 175.728 174.700 0.018 0.000 0.987 90 T CA 0.238 62.348 62.100 0.016 0.000 1.062 90 T CB -0.234 68.639 68.868 0.009 0.000 1.048 90 T HN 0.262 nan 8.240 nan 0.000 0.468 91 A N 1.586 124.410 122.820 0.006 0.000 2.445 91 A HA 0.731 5.050 4.320 -0.001 0.000 0.242 91 A C 0.676 178.268 177.584 0.014 0.000 1.075 91 A CA -0.111 51.922 52.037 -0.006 0.000 0.777 91 A CB -0.293 18.678 19.000 -0.047 0.000 1.013 91 A HN 0.962 nan 8.150 nan 0.000 0.493 92 A N 1.694 124.516 122.820 0.003 0.000 2.437 92 A HA 0.460 4.779 4.320 -0.001 0.000 0.303 92 A C 0.102 177.691 177.584 0.007 0.000 1.324 92 A CA -0.223 51.823 52.037 0.015 0.000 0.983 92 A CB -1.006 18.000 19.000 0.010 0.000 1.142 92 A HN 0.801 nan 8.150 nan 0.000 0.541 93 c N 2.534 121.169 118.600 0.058 0.000 2.365 93 c HA 0.722 5.292 4.570 -0.001 0.000 0.351 93 c C 0.388 174.496 174.090 0.032 0.000 1.240 93 c CA -0.423 55.956 56.329 0.084 0.000 2.062 93 c CB 0.545 43.196 42.510 0.234 0.000 2.387 93 c HN 0.940 nan 8.230 nan 0.000 0.537 94 Q N 0.929 120.718 119.800 -0.018 0.000 2.511 94 Q HA 0.759 5.099 4.340 -0.001 0.000 0.289 94 Q C -1.959 173.973 176.000 -0.113 0.000 1.021 94 Q CA -0.781 54.986 55.803 -0.058 0.000 0.785 94 Q CB 1.481 30.183 28.738 -0.059 0.000 1.472 94 Q HN 0.366 nan 8.270 nan 0.000 0.411 95 V N 1.243 121.080 119.914 -0.129 0.000 2.350 95 V HA 0.640 4.759 4.120 -0.001 0.000 0.276 95 V C 0.227 176.172 176.094 -0.247 0.000 1.028 95 V CA -0.018 62.167 62.300 -0.192 0.000 0.860 95 V CB 1.040 32.790 31.823 -0.122 0.000 0.990 95 V HN 0.809 nan 8.190 nan 0.000 0.453 96 G N 3.790 112.277 108.800 -0.522 0.000 2.410 96 G HA2 0.663 4.622 3.960 -0.001 0.000 0.330 96 G HA3 0.663 4.622 3.960 -0.001 0.000 0.330 96 G C -1.312 173.448 174.900 -0.234 0.000 1.142 96 G CA -0.567 44.252 45.100 -0.468 0.000 0.902 96 G HN 0.618 nan 8.290 nan 0.000 0.491 97 L N 1.332 122.615 121.223 0.099 0.000 2.427 97 L HA 0.552 4.891 4.340 -0.001 0.000 0.264 97 L C -0.370 176.760 176.870 0.433 0.000 0.989 97 L CA -0.156 54.846 54.840 0.271 0.000 0.865 97 L CB 1.540 43.681 42.059 0.137 0.000 1.209 97 L HN 0.438 nan 8.230 nan 0.000 0.430 98 S N 1.768 117.816 115.700 0.580 0.000 2.532 98 S HA 0.521 4.990 4.470 -0.001 0.000 0.299 98 S C -0.979 173.791 174.600 0.284 0.000 1.105 98 S CA -0.894 57.585 58.200 0.466 0.000 1.018 98 S CB 1.621 65.108 63.200 0.477 0.000 1.021 98 S HN 0.715 nan 8.310 nan 0.000 0.483 99 D N 1.407 121.819 120.400 0.020 0.000 2.433 99 D HA 0.522 5.161 4.640 -0.001 0.000 0.255 99 D C 1.273 177.533 176.300 -0.067 0.000 1.226 99 D CA -0.558 53.245 54.000 -0.329 0.000 1.015 99 D CB 0.213 40.615 40.800 -0.662 0.000 1.091 99 D HN 0.394 nan 8.370 nan 0.000 0.527 100 A N -0.478 122.260 122.820 -0.137 0.000 2.139 100 A HA 0.035 4.354 4.320 -0.001 0.000 0.221 100 A C 1.972 179.575 177.584 0.033 0.000 1.159 100 A CA 2.025 54.061 52.037 -0.001 0.000 0.662 100 A CB -1.130 17.834 19.000 -0.060 0.000 0.796 100 A HN 0.678 nan 8.150 nan 0.000 0.463 101 A N -2.878 119.950 122.820 0.013 0.000 2.303 101 A HA 0.466 4.785 4.320 -0.001 0.000 0.217 101 A C 1.708 179.342 177.584 0.084 0.000 1.205 101 A CA 1.055 53.116 52.037 0.041 0.000 0.875 101 A CB -0.251 18.762 19.000 0.021 0.000 0.910 101 A HN 1.780 nan 8.150 nan 0.000 0.501 102 G N -0.456 108.411 108.800 0.112 0.000 2.195 102 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.224 102 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.224 102 G C -0.047 174.962 174.900 0.182 0.000 0.990 102 G CA 0.019 45.230 45.100 0.184 0.000 0.639 102 G HN 0.462 nan 8.290 nan 0.000 0.514 103 N N 1.157 119.938 118.700 0.134 0.000 2.424 103 N HA 0.607 5.346 4.740 -0.001 0.000 0.257 103 N C 0.690 176.342 175.510 0.236 0.000 1.250 103 N CA 1.096 54.237 53.050 0.152 0.000 0.946 103 N CB 1.275 39.831 38.487 0.115 0.000 1.175 103 N HN 1.495 nan 8.380 nan 0.000 0.477 104 G N -0.478 108.467 108.800 0.243 0.000 2.369 104 G HA2 0.056 4.015 3.960 -0.001 0.000 0.307 104 G HA3 0.056 4.015 3.960 -0.001 0.000 0.307 104 G C -3.108 171.887 174.900 0.159 0.000 1.327 104 G CA -0.944 44.333 45.100 0.294 0.000 0.963 104 G HN 0.436 nan 8.290 nan 0.000 0.590 105 P HA 0.188 nan 4.420 nan 0.000 0.271 105 P C -0.123 177.218 177.300 0.069 0.000 1.238 105 P CA 0.044 63.174 63.100 0.050 0.000 0.794 105 P CB 0.734 32.435 31.700 0.002 0.000 0.959 106 E N -0.381 119.846 120.200 0.046 0.000 2.366 106 E HA 0.298 4.647 4.350 -0.001 0.000 0.266 106 E C 0.634 177.257 176.600 0.038 0.000 1.051 106 E CA -0.615 55.814 56.400 0.049 0.000 0.884 106 E CB 0.335 30.054 29.700 0.032 0.000 1.006 106 E HN 0.552 nan 8.360 nan 0.000 0.417 107 G N 1.491 110.320 108.800 0.049 0.000 2.559 107 G HA2 0.178 4.138 3.960 -0.001 0.000 0.235 107 G HA3 0.178 4.138 3.960 -0.001 0.000 0.235 107 G C -0.611 174.286 174.900 -0.006 0.000 1.266 107 G CA -0.492 44.618 45.100 0.017 0.000 0.847 107 G HN 0.365 nan 8.290 nan 0.000 0.583 108 V N 1.847 121.741 119.914 -0.034 0.000 2.350 108 V HA 0.531 4.651 4.120 -0.001 0.000 0.285 108 V C 0.817 176.885 176.094 -0.045 0.000 1.014 108 V CA -0.745 61.533 62.300 -0.037 0.000 0.831 108 V CB 0.720 32.516 31.823 -0.045 0.000 1.000 108 V HN 1.117 nan 8.190 nan 0.000 0.433 109 A N 6.817 129.618 122.820 -0.032 0.000 2.540 109 A HA 0.531 4.850 4.320 -0.001 0.000 0.239 109 A C -0.030 177.520 177.584 -0.057 0.000 1.061 109 A CA 0.301 52.319 52.037 -0.032 0.000 0.758 109 A CB -0.136 18.853 19.000 -0.018 0.000 0.991 109 A HN 1.047 nan 8.150 nan 0.000 0.502 110 I N -0.114 120.416 120.570 -0.067 0.000 2.689 110 I HA 0.843 5.012 4.170 -0.001 0.000 0.299 110 I C -0.177 175.847 176.117 -0.154 0.000 1.059 110 I CA -0.576 60.637 61.300 -0.146 0.000 1.055 110 I CB 2.570 40.449 38.000 -0.202 0.000 1.243 110 I HN 0.622 nan 8.210 nan 0.000 0.425 111 S N 3.298 118.847 115.700 -0.252 0.000 2.546 111 S HA 0.727 5.196 4.470 -0.001 0.000 0.274 111 S C -0.962 173.448 174.600 -0.317 0.000 1.121 111 S CA -0.613 57.498 58.200 -0.149 0.000 0.887 111 S CB 1.563 64.741 63.200 -0.037 0.000 1.094 111 S HN 0.575 nan 8.310 nan 0.000 0.474 112 F N 1.822 121.781 119.950 0.015 0.000 2.363 112 F HA 0.614 5.140 4.527 -0.001 0.000 0.332 112 F C 1.087 176.894 175.800 0.012 0.000 1.039 112 F CA -0.921 57.089 58.000 0.016 0.000 1.127 112 F CB 0.549 39.562 39.000 0.022 0.000 1.701 112 F HN 0.796 nan 8.300 nan 0.000 0.532 113 N N 0.000 118.840 118.700 0.234 0.000 1.763 113 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 113 N CA 0.000 53.123 53.050 0.121 0.000 0.885 113 N CB 0.000 38.538 38.487 0.084 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667