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 2hgu_1_U DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.405 32.600 -0.326 0.000 1.302 2 F N 3.093 123.055 119.950 0.019 0.000 2.117 2 F HA 0.133 4.660 4.527 -0.000 0.000 0.413 2 F C 0.827 176.645 175.800 0.029 0.000 0.938 2 F CA -0.236 57.765 58.000 0.001 0.000 0.946 2 F CB -1.720 37.248 39.000 -0.054 0.000 0.763 2 F HN 0.353 nan 8.300 nan 0.000 0.493 3 A N 4.058 127.065 122.820 0.312 0.000 2.264 3 A HA 0.785 5.105 4.320 -0.000 0.000 0.304 3 A C -0.149 177.668 177.584 0.389 0.000 1.100 3 A CA -0.628 51.590 52.037 0.303 0.000 0.839 3 A CB 0.697 19.878 19.000 0.301 0.000 1.121 3 A HN 0.476 nan 8.150 nan 0.000 0.496 4 I N 1.919 122.683 120.570 0.322 0.000 2.833 4 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 4 I C 0.670 177.038 176.117 0.419 0.000 1.287 4 I CA -0.051 61.453 61.300 0.339 0.000 1.046 4 I CB 0.371 38.409 38.000 0.063 0.000 1.612 4 I HN 0.426 nan 8.210 nan 0.000 0.585 5 V N 1.365 121.580 119.914 0.501 0.000 2.306 5 V HA 0.215 4.335 4.120 -0.000 0.000 0.123 5 V C 0.582 176.798 176.094 0.203 0.000 0.760 5 V CA -0.273 62.109 62.300 0.137 0.000 1.372 5 V CB -0.415 31.305 31.823 -0.172 0.000 0.833 5 V HN 0.679 nan 8.190 nan 0.000 0.401 6 K N -0.226 120.227 120.400 0.088 0.000 1.032 6 K HA -0.024 4.296 4.320 -0.000 0.000 1.058 6 K C -0.625 175.992 176.600 0.029 0.000 0.527 6 K CA 0.511 56.860 56.287 0.102 0.000 0.772 6 K CB -0.681 31.892 32.500 0.123 0.000 3.528 6 K HN 0.898 nan 8.250 nan 0.000 0.104 7 T N 0.046 114.599 114.554 -0.002 0.000 2.869 7 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 7 T C 0.915 175.611 174.700 -0.007 0.000 0.987 7 T CA 0.882 62.972 62.100 -0.017 0.000 1.109 7 T CB 0.746 69.589 68.868 -0.042 0.000 0.932 7 T HN 0.709 nan 8.240 nan 0.000 0.518 8 G N 2.444 111.239 108.800 -0.008 0.000 2.530 8 G HA2 0.178 4.138 3.960 -0.000 0.000 0.305 8 G HA3 0.178 4.138 3.960 -0.000 0.000 0.305 8 G C 1.090 175.990 174.900 -0.001 0.000 0.185 8 G CA 0.176 45.272 45.100 -0.006 0.000 1.140 8 G HN 2.013 nan 8.290 nan 0.000 0.516 9 G N 1.445 110.247 108.800 0.003 0.000 2.380 9 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.197 9 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.197 9 G C 0.589 175.495 174.900 0.011 0.000 1.001 9 G CA 0.667 45.769 45.100 0.004 0.000 0.668 9 G HN 1.853 nan 8.290 nan 0.000 0.483 10 K N 0.065 120.477 120.400 0.020 0.000 3.338 10 K HA -0.199 4.121 4.320 -0.000 0.000 0.292 10 K C 0.876 177.510 176.600 0.056 0.000 1.268 10 K CA 1.283 57.591 56.287 0.035 0.000 0.853 10 K CB -1.510 31.004 32.500 0.024 0.000 1.342 10 K HN 0.711 nan 8.250 nan 0.000 0.501 11 Q N 0.085 119.919 119.800 0.058 0.000 2.228 11 Q HA -0.067 4.273 4.340 -0.000 0.000 0.160 11 Q C 0.016 176.117 176.000 0.168 0.000 0.788 11 Q CA 0.920 56.770 55.803 0.077 0.000 1.076 11 Q CB -0.473 28.299 28.738 0.057 0.000 1.165 11 Q HN 0.395 nan 8.270 nan 0.000 0.464 12 Y N -0.577 119.710 120.300 -0.022 0.000 2.744 12 Y HA 0.558 5.108 4.550 0.000 0.000 0.330 12 Y C -1.138 174.741 175.900 -0.035 0.000 1.263 12 Y CA -1.573 56.511 58.100 -0.026 0.000 1.065 12 Y CB 1.651 40.104 38.460 -0.013 0.000 1.306 12 Y HN 0.034 nan 8.280 nan 0.000 0.459 13 R N 2.154 121.639 120.500 -1.692 0.000 4.076 13 R HA 0.362 4.702 4.340 -0.000 0.000 0.289 13 R C -2.449 173.066 176.300 -1.309 0.000 0.753 13 R CA -0.040 55.238 56.100 -1.370 0.000 1.113 13 R CB -0.698 29.265 30.300 -0.563 0.000 1.483 13 R HN 0.513 nan 8.270 nan 0.000 0.507 14 V N 0.896 120.106 119.914 -1.173 0.000 3.258 14 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 14 V C -0.238 175.998 176.094 0.237 0.000 1.489 14 V CA -1.006 61.146 62.300 -0.247 0.000 1.062 14 V CB 2.437 34.342 31.823 0.137 0.000 1.116 14 V HN 0.424 nan 8.190 nan 0.000 0.464 15 E N 1.462 121.805 120.200 0.239 0.000 2.754 15 E HA 0.468 4.818 4.350 -0.000 0.000 0.224 15 E C -2.205 174.509 176.600 0.189 0.000 0.851 15 E CA -1.599 54.984 56.400 0.306 0.000 1.047 15 E CB 1.244 31.185 29.700 0.403 0.000 1.584 15 E HN 0.473 nan 8.360 nan 0.000 0.429 16 P HA 0.081 nan 4.420 nan 0.000 0.258 16 P C 0.249 177.596 177.300 0.079 0.000 1.403 16 P CA 0.150 63.308 63.100 0.096 0.000 0.826 16 P CB -0.354 31.388 31.700 0.069 0.000 1.414 17 G N 1.182 110.034 108.800 0.086 0.000 2.432 17 G HA2 0.256 4.216 3.960 -0.000 0.000 0.257 17 G HA3 0.256 4.216 3.960 -0.000 0.000 0.257 17 G C 0.707 175.644 174.900 0.061 0.000 1.238 17 G CA -0.699 44.438 45.100 0.062 0.000 0.838 17 G HN 0.315 nan 8.290 nan 0.000 0.547 18 L N 0.110 121.361 121.223 0.048 0.000 3.461 18 L HA 0.214 4.554 4.340 -0.000 0.000 0.246 18 L C 0.241 177.142 176.870 0.052 0.000 1.454 18 L CA -0.522 54.347 54.840 0.049 0.000 1.091 18 L CB -0.619 41.463 42.059 0.038 0.000 1.512 18 L HN 0.031 nan 8.230 nan 0.000 0.444 19 K N 3.122 123.562 120.400 0.066 0.000 1.948 19 K HA 0.105 4.425 4.320 -0.000 0.000 0.231 19 K C 0.126 176.763 176.600 0.062 0.000 1.136 19 K CA 0.282 56.611 56.287 0.070 0.000 1.185 19 K CB -0.719 31.854 32.500 0.122 0.000 1.090 19 K HN 0.628 nan 8.250 nan 0.000 0.302 20 L N 3.043 124.293 121.223 0.044 0.000 2.615 20 L HA 0.035 4.375 4.340 -0.000 0.000 0.271 20 L C 0.637 177.527 176.870 0.034 0.000 1.183 20 L CA 0.423 55.285 54.840 0.037 0.000 0.933 20 L CB -0.289 41.788 42.059 0.031 0.000 1.199 20 L HN 0.131 nan 8.230 nan 0.000 0.487 21 R N 2.155 122.672 120.500 0.027 0.000 2.740 21 R HA 0.430 4.770 4.340 -0.000 0.000 0.273 21 R C -0.783 175.522 176.300 0.008 0.000 0.998 21 R CA -1.308 54.806 56.100 0.023 0.000 0.900 21 R CB 1.819 32.139 30.300 0.034 0.000 1.223 21 R HN 0.311 nan 8.270 nan 0.000 0.466 22 V N 2.402 122.322 119.914 0.010 0.000 3.096 22 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 22 V C 0.981 177.069 176.094 -0.009 0.000 1.831 22 V CA 1.240 63.544 62.300 0.006 0.000 1.680 22 V CB -0.111 31.714 31.823 0.003 0.000 0.871 22 V HN 0.696 nan 8.190 nan 0.000 0.486 23 E N 6.434 126.631 120.200 -0.005 0.000 2.299 23 E HA 0.072 4.422 4.350 -0.000 0.000 0.272 23 E C -0.366 176.214 176.600 -0.032 0.000 1.043 23 E CA -0.553 55.836 56.400 -0.019 0.000 0.895 23 E CB 0.559 30.253 29.700 -0.009 0.000 1.011 23 E HN 0.505 nan 8.360 nan 0.000 0.432 24 K N 6.037 126.404 120.400 -0.054 0.000 3.147 24 K HA 0.187 4.507 4.320 -0.000 0.000 0.214 24 K C 0.828 177.393 176.600 -0.059 0.000 1.221 24 K CA -0.417 55.834 56.287 -0.061 0.000 1.117 24 K CB -0.007 32.439 32.500 -0.090 0.000 1.278 24 K HN 0.647 nan 8.250 nan 0.000 0.479 25 L N 1.019 122.218 121.223 -0.041 0.000 2.963 25 L HA -0.232 4.108 4.340 -0.000 0.000 0.255 25 L C 0.449 177.301 176.870 -0.030 0.000 1.177 25 L CA 0.598 55.418 54.840 -0.033 0.000 0.865 25 L CB -0.414 41.630 42.059 -0.025 0.000 1.073 25 L HN 0.225 nan 8.230 nan 0.000 0.460 26 D N 0.106 120.484 120.400 -0.037 0.000 2.113 26 D HA -0.091 4.549 4.640 -0.000 0.000 0.206 26 D C 2.119 178.404 176.300 -0.025 0.000 0.979 26 D CA 1.506 55.488 54.000 -0.030 0.000 0.862 26 D CB 0.021 40.801 40.800 -0.033 0.000 1.013 26 D HN 0.289 nan 8.370 nan 0.000 0.455 27 A N 0.317 123.117 122.820 -0.033 0.000 2.081 27 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 27 A C 1.804 179.386 177.584 -0.003 0.000 1.158 27 A CA 0.543 52.571 52.037 -0.014 0.000 0.724 27 A CB -0.387 18.606 19.000 -0.012 0.000 0.826 27 A HN 0.110 nan 8.150 nan 0.000 0.463 28 E N -0.003 120.180 120.200 -0.029 0.000 2.164 28 E HA -0.242 4.108 4.350 -0.000 0.000 0.206 28 E C -0.810 175.799 176.600 0.014 0.000 1.032 28 E CA 1.888 58.281 56.400 -0.011 0.000 0.832 28 E CB -1.167 28.516 29.700 -0.028 0.000 0.742 28 E HN 0.406 nan 8.360 nan 0.000 0.460 29 P HA -0.182 nan 4.420 nan 0.000 0.219 29 P C 0.316 177.626 177.300 0.016 0.000 1.147 29 P CA 1.522 64.626 63.100 0.007 0.000 0.821 29 P CB -0.143 31.558 31.700 0.002 0.000 0.771 30 G N -1.460 107.357 108.800 0.028 0.000 2.325 30 G HA2 0.425 4.385 3.960 -0.000 0.000 0.298 30 G HA3 0.425 4.385 3.960 -0.000 0.000 0.298 30 G C 0.947 175.874 174.900 0.045 0.000 1.134 30 G CA 0.151 45.271 45.100 0.035 0.000 0.876 30 G HN 0.168 nan 8.290 nan 0.000 0.452 31 A N 2.740 125.579 122.820 0.031 0.000 2.240 31 A HA -0.023 4.297 4.320 -0.000 0.000 0.199 31 A C 1.790 179.398 177.584 0.041 0.000 1.172 31 A CA 1.556 53.611 52.037 0.030 0.000 0.807 31 A CB -1.113 17.896 19.000 0.017 0.000 0.830 31 A HN 0.582 nan 8.150 nan 0.000 0.527 32 T N 1.159 115.723 114.554 0.016 0.000 4.280 32 T HA 0.375 4.725 4.350 -0.000 0.000 0.245 32 T C 0.127 174.822 174.700 -0.009 0.000 1.100 32 T CA -0.182 61.910 62.100 -0.014 0.000 1.137 32 T CB -1.153 67.693 68.868 -0.037 0.000 1.296 32 T HN 0.273 nan 8.240 nan 0.000 0.998 33 V N 2.312 122.277 119.914 0.085 0.000 3.319 33 V HA 0.200 4.320 4.120 -0.000 0.000 0.303 33 V C 0.654 176.760 176.094 0.019 0.000 1.094 33 V CA -0.346 62.043 62.300 0.150 0.000 1.106 33 V CB 0.957 32.966 31.823 0.310 0.000 1.099 33 V HN 0.619 nan 8.190 nan 0.000 0.476 34 E N 2.050 122.308 120.200 0.095 0.000 2.265 34 E HA 0.657 5.007 4.350 -0.000 0.000 0.262 34 E C -1.249 175.486 176.600 0.225 0.000 0.889 34 E CA -0.372 56.037 56.400 0.014 0.000 0.789 34 E CB 2.316 31.991 29.700 -0.041 0.000 1.221 34 E HN 0.447 nan 8.360 nan 0.000 0.414 35 L N 3.809 125.277 121.223 0.408 0.000 2.518 35 L HA 0.609 4.949 4.340 -0.000 0.000 0.257 35 L C -2.775 174.164 176.870 0.116 0.000 0.980 35 L CA -1.935 53.017 54.840 0.186 0.000 0.837 35 L CB 3.371 45.473 42.059 0.072 0.000 1.410 35 L HN 0.350 nan 8.230 nan 0.000 0.410 36 P HA 0.349 nan 4.420 nan 0.000 0.296 36 P C -1.823 175.455 177.300 -0.037 0.000 1.310 36 P CA -0.516 62.582 63.100 -0.004 0.000 0.900 36 P CB 2.681 34.380 31.700 -0.002 0.000 1.111 37 V N 4.458 124.336 119.914 -0.060 0.000 2.735 37 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 37 V C -0.263 175.797 176.094 -0.056 0.000 1.061 37 V CA -1.380 60.877 62.300 -0.072 0.000 0.913 37 V CB 1.609 33.359 31.823 -0.121 0.000 1.005 37 V HN 0.483 nan 8.190 nan 0.000 0.428 38 L N 5.250 126.453 121.223 -0.034 0.000 2.418 38 L HA 0.517 4.857 4.340 -0.000 0.000 0.274 38 L C -0.366 176.500 176.870 -0.008 0.000 1.135 38 L CA -0.058 54.772 54.840 -0.016 0.000 0.870 38 L CB 0.206 42.261 42.059 -0.007 0.000 1.154 38 L HN 0.560 nan 8.230 nan 0.000 0.462 39 L N 4.839 126.063 121.223 0.003 0.000 2.452 39 L HA 0.347 4.687 4.340 -0.000 0.000 0.267 39 L C -0.262 176.633 176.870 0.041 0.000 1.188 39 L CA -0.072 54.786 54.840 0.030 0.000 0.821 39 L CB 1.010 43.094 42.059 0.041 0.000 1.102 39 L HN 0.617 nan 8.230 nan 0.000 0.470 40 L N 2.405 123.667 121.223 0.065 0.000 2.676 40 L HA 0.525 4.865 4.340 -0.000 0.000 0.262 40 L C -0.300 176.611 176.870 0.070 0.000 0.965 40 L CA -0.005 54.868 54.840 0.054 0.000 0.920 40 L CB 1.880 43.965 42.059 0.044 0.000 1.260 40 L HN 0.686 nan 8.230 nan 0.000 0.422 41 G N 1.947 110.782 108.800 0.059 0.000 2.698 41 G HA2 0.119 4.079 3.960 -0.000 0.000 0.360 41 G HA3 0.119 4.079 3.960 -0.000 0.000 0.360 41 G C 0.078 175.021 174.900 0.071 0.000 1.005 41 G CA -0.470 44.665 45.100 0.059 0.000 1.293 41 G HN 0.961 nan 8.290 nan 0.000 0.590 42 G N 0.706 109.539 108.800 0.056 0.000 2.915 42 G HA2 0.513 4.473 3.960 -0.000 0.000 0.298 42 G HA3 0.513 4.473 3.960 -0.000 0.000 0.298 42 G C 0.135 175.065 174.900 0.050 0.000 0.837 42 G CA 0.166 45.300 45.100 0.057 0.000 1.752 42 G HN 0.632 nan 8.290 nan 0.000 0.526 43 E N 2.490 122.728 120.200 0.062 0.000 2.183 43 E HA 0.264 4.614 4.350 -0.000 0.000 0.250 43 E C -0.733 175.902 176.600 0.057 0.000 0.901 43 E CA -0.762 55.670 56.400 0.052 0.000 0.741 43 E CB 0.464 30.199 29.700 0.060 0.000 1.182 43 E HN 0.073 nan 8.360 nan 0.000 0.425 44 K N 2.935 123.352 120.400 0.027 0.000 2.621 44 K HA 0.186 4.506 4.320 -0.000 0.000 0.233 44 K C -0.847 175.730 176.600 -0.038 0.000 0.972 44 K CA -0.677 55.613 56.287 0.005 0.000 0.988 44 K CB 0.893 33.408 32.500 0.024 0.000 1.187 44 K HN 0.596 nan 8.250 nan 0.000 0.471 45 T N -0.735 113.764 114.554 -0.091 0.000 2.286 45 T HA -0.178 4.172 4.350 -0.000 0.000 0.529 45 T C 0.786 175.450 174.700 -0.060 0.000 0.839 45 T CA 0.678 62.714 62.100 -0.107 0.000 2.802 45 T CB -1.586 67.206 68.868 -0.126 0.000 1.699 45 T HN 0.546 nan 8.240 nan 0.000 0.428 46 V N -0.990 118.896 119.914 -0.046 0.000 0.378 46 V HA -0.294 3.826 4.120 -0.000 0.000 0.091 46 V C 1.094 177.178 176.094 -0.016 0.000 2.785 46 V CA 1.681 63.964 62.300 -0.028 0.000 3.834 46 V CB -1.530 30.276 31.823 -0.029 0.000 1.090 46 V HN 1.056 nan 8.190 nan 0.000 1.145 47 V N 0.973 120.879 119.914 -0.014 0.000 2.406 47 V HA 0.821 4.941 4.120 -0.000 0.000 0.272 47 V C 0.601 176.697 176.094 0.004 0.000 1.043 47 V CA 0.599 62.896 62.300 -0.004 0.000 0.915 47 V CB 0.944 32.766 31.823 -0.002 0.000 0.988 47 V HN 0.785 nan 8.190 nan 0.000 0.466 48 G N 2.933 111.738 108.800 0.007 0.000 2.755 48 G HA2 0.772 4.732 3.960 -0.000 0.000 0.297 48 G HA3 0.772 4.732 3.960 -0.000 0.000 0.297 48 G C -0.901 174.008 174.900 0.014 0.000 1.441 48 G CA -0.076 45.032 45.100 0.014 0.000 0.964 48 G HN 0.946 nan 8.290 nan 0.000 0.540 49 T N -0.226 114.339 114.554 0.019 0.000 3.013 49 T HA 0.551 4.901 4.350 -0.000 0.000 0.359 49 T C -3.288 171.425 174.700 0.021 0.000 1.845 49 T CA -0.749 61.361 62.100 0.017 0.000 1.075 49 T CB 0.930 69.805 68.868 0.013 0.000 1.727 49 T HN 0.979 nan 8.240 nan 0.000 0.503 50 P HA -0.139 nan 4.420 nan 0.000 0.248 50 P C 0.772 178.086 177.300 0.024 0.000 1.058 50 P CA 0.153 63.265 63.100 0.020 0.000 0.752 50 P CB 0.073 31.783 31.700 0.016 0.000 0.615 51 V N 2.867 122.795 119.914 0.023 0.000 3.461 51 V HA -0.107 4.013 4.120 -0.000 0.000 0.267 51 V C 2.315 178.421 176.094 0.021 0.000 1.186 51 V CA 0.956 63.272 62.300 0.026 0.000 1.154 51 V CB 0.184 32.023 31.823 0.027 0.000 0.802 51 V HN 0.434 nan 8.190 nan 0.000 0.474 52 V N 0.600 120.524 119.914 0.017 0.000 2.216 52 V HA -0.239 3.881 4.120 -0.000 0.000 0.242 52 V C 2.475 178.577 176.094 0.014 0.000 1.042 52 V CA 2.288 64.596 62.300 0.013 0.000 0.991 52 V CB -0.314 31.515 31.823 0.011 0.000 0.633 52 V HN 0.553 nan 8.190 nan 0.000 0.449 53 E N 0.570 120.779 120.200 0.014 0.000 2.171 53 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 53 E C 2.079 178.690 176.600 0.017 0.000 0.997 53 E CA 1.228 57.637 56.400 0.014 0.000 0.810 53 E CB -0.920 28.788 29.700 0.014 0.000 0.738 53 E HN 0.640 nan 8.360 nan 0.000 0.467 54 G N 0.982 109.796 108.800 0.022 0.000 2.491 54 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 54 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 54 G C 1.609 176.521 174.900 0.020 0.000 1.180 54 G CA 1.090 46.206 45.100 0.027 0.000 0.774 54 G HN 0.434 nan 8.290 nan 0.000 0.562 55 A N -0.695 122.135 122.820 0.018 0.000 2.216 55 A HA 0.335 4.655 4.320 -0.000 0.000 0.214 55 A C 1.696 179.285 177.584 0.009 0.000 1.160 55 A CA 1.649 53.694 52.037 0.012 0.000 0.725 55 A CB -0.102 18.904 19.000 0.012 0.000 0.784 55 A HN 0.535 nan 8.150 nan 0.000 0.472 56 S N -0.841 114.865 115.700 0.010 0.000 2.472 56 S HA 0.554 5.024 4.470 -0.000 0.000 0.191 56 S C -0.362 174.244 174.600 0.009 0.000 1.244 56 S CA 0.079 58.284 58.200 0.008 0.000 1.227 56 S CB -0.617 62.587 63.200 0.007 0.000 1.381 56 S HN 0.340 nan 8.310 nan 0.000 0.394 57 V N -0.215 119.705 119.914 0.009 0.000 4.333 57 V HA 0.327 4.447 4.120 -0.000 0.000 0.324 57 V C -0.202 175.897 176.094 0.009 0.000 1.780 57 V CA -0.667 61.639 62.300 0.010 0.000 0.864 57 V CB 0.061 31.891 31.823 0.013 0.000 1.009 57 V HN 0.194 nan 8.190 nan 0.000 0.464 58 V N 1.536 121.458 119.914 0.012 0.000 2.814 58 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 58 V C 0.453 176.551 176.094 0.007 0.000 1.089 58 V CA 0.944 63.251 62.300 0.011 0.000 1.212 58 V CB 0.241 32.074 31.823 0.017 0.000 0.912 58 V HN 1.080 nan 8.190 nan 0.000 0.497 59 A N 3.517 126.338 122.820 0.002 0.000 2.354 59 A HA 0.854 5.174 4.320 -0.000 0.000 0.321 59 A C -0.520 177.057 177.584 -0.012 0.000 1.125 59 A CA -0.637 51.395 52.037 -0.009 0.000 0.799 59 A CB 1.753 20.747 19.000 -0.009 0.000 1.293 59 A HN 0.792 nan 8.150 nan 0.000 0.452 60 E N -0.802 119.378 120.200 -0.033 0.000 2.316 60 E HA 0.808 5.158 4.350 -0.000 0.000 0.258 60 E C -1.131 175.455 176.600 -0.024 0.000 0.952 60 E CA -0.314 56.066 56.400 -0.034 0.000 0.818 60 E CB 2.057 31.713 29.700 -0.073 0.000 1.260 60 E HN 0.517 nan 8.360 nan 0.000 0.416 61 V N 0.839 120.751 119.914 -0.004 0.000 3.242 61 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 61 V C -0.945 175.178 176.094 0.047 0.000 1.352 61 V CA -0.789 61.537 62.300 0.044 0.000 1.052 61 V CB 1.693 33.539 31.823 0.039 0.000 1.101 61 V HN 0.532 nan 8.190 nan 0.000 0.446 62 L N 0.580 121.877 121.223 0.123 0.000 2.357 62 L HA 0.905 5.245 4.340 -0.000 0.000 0.244 62 L C 0.115 176.582 176.870 -0.673 0.000 1.115 62 L CA -0.838 53.940 54.840 -0.102 0.000 0.919 62 L CB 2.100 44.203 42.059 0.074 0.000 1.532 62 L HN 0.789 nan 8.230 nan 0.000 0.416 63 G N -0.733 107.690 108.800 -0.628 0.000 2.417 63 G HA2 0.697 4.657 3.960 -0.000 0.000 0.320 63 G HA3 0.697 4.657 3.960 -0.000 0.000 0.320 63 G C -1.054 173.474 174.900 -0.620 0.000 1.204 63 G CA -0.136 44.587 45.100 -0.629 0.000 0.923 63 G HN 0.697 nan 8.290 nan 0.000 0.466 64 H N 0.237 119.304 119.070 -0.004 0.000 2.985 64 H HA 0.830 5.386 4.556 -0.000 0.000 0.360 64 H C 0.073 175.400 175.328 -0.001 0.000 1.221 64 H CA -0.755 55.291 56.048 -0.002 0.000 1.121 64 H CB 2.056 31.814 29.762 -0.007 0.000 1.854 64 H HN 0.888 nan 8.280 nan 0.000 0.551 65 G N -0.312 108.571 108.800 0.139 0.000 2.588 65 G HA2 0.300 4.260 3.960 -0.000 0.000 0.281 65 G HA3 0.300 4.260 3.960 -0.000 0.000 0.281 65 G C 0.234 175.164 174.900 0.049 0.000 1.223 65 G CA 0.003 45.148 45.100 0.075 0.000 0.871 65 G HN 0.868 nan 8.290 nan 0.000 0.492 66 R N -1.468 119.052 120.500 0.033 0.000 1.249 66 R HA -0.265 4.075 4.340 -0.000 0.000 0.032 66 R C 1.746 178.058 176.300 0.020 0.000 0.960 66 R CA 3.850 59.964 56.100 0.024 0.000 1.296 66 R CB -1.647 28.668 30.300 0.024 0.000 0.453 66 R HN 2.762 nan 8.270 nan 0.000 0.505 67 G N 0.740 109.553 108.800 0.022 0.000 3.211 67 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.206 67 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.206 67 G C 0.584 175.497 174.900 0.022 0.000 1.418 67 G CA 0.855 45.965 45.100 0.017 0.000 0.958 67 G HN 0.713 nan 8.290 nan 0.000 0.567 68 K N -1.467 118.946 120.400 0.023 0.000 8.065 68 K HA -0.068 4.252 4.320 -0.000 0.000 0.189 68 K C 0.673 177.289 176.600 0.027 0.000 1.598 68 K CA 1.860 58.165 56.287 0.030 0.000 0.930 68 K CB -1.515 31.009 32.500 0.039 0.000 0.362 68 K HN 1.422 nan 8.250 nan 0.000 0.422 69 K N -0.684 119.735 120.400 0.032 0.000 7.384 69 K HA 0.061 4.381 4.320 -0.000 0.000 0.573 69 K C -1.060 175.556 176.600 0.026 0.000 1.348 69 K CA 0.380 56.677 56.287 0.016 0.000 1.003 69 K CB -0.928 31.578 32.500 0.010 0.000 1.422 69 K HN 0.267 nan 8.250 nan 0.000 0.774 70 I N 4.046 124.627 120.570 0.019 0.000 2.452 70 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 70 I C 1.089 177.259 176.117 0.088 0.000 1.079 70 I CA 0.014 61.338 61.300 0.040 0.000 1.387 70 I CB 0.290 38.301 38.000 0.018 0.000 1.404 70 I HN 0.302 nan 8.210 nan 0.000 0.522 71 L N 7.483 128.800 121.223 0.158 0.000 2.688 71 L HA 0.198 4.538 4.340 -0.000 0.000 0.234 71 L C 0.526 177.477 176.870 0.135 0.000 1.192 71 L CA -0.235 54.691 54.840 0.144 0.000 0.984 71 L CB -0.553 41.608 42.059 0.170 0.000 1.232 71 L HN 0.699 nan 8.230 nan 0.000 0.465 72 V N -2.838 117.154 119.914 0.129 0.000 0.689 72 V HA -0.325 3.795 4.120 -0.000 0.000 0.092 72 V C 0.600 176.777 176.094 0.138 0.000 0.798 72 V CA 0.032 62.393 62.300 0.102 0.000 3.102 72 V CB -1.825 30.036 31.823 0.064 0.000 0.201 72 V HN 0.682 nan 8.190 nan 0.000 0.112 73 S N 1.426 117.175 115.700 0.081 0.000 3.636 73 S HA -0.103 4.367 4.470 -0.000 0.000 0.856 73 S C -0.565 173.888 174.600 -0.244 0.000 1.279 73 S CA 1.189 59.377 58.200 -0.019 0.000 0.705 73 S CB -0.633 62.708 63.200 0.235 0.000 0.548 73 S HN 1.193 nan 8.310 nan 0.000 0.300 74 K N 0.618 120.574 120.400 -0.740 0.000 2.352 74 K HA 0.811 5.131 4.320 -0.000 0.000 0.240 74 K C -0.956 174.493 176.600 -1.918 0.000 1.017 74 K CA -0.727 55.073 56.287 -0.811 0.000 0.851 74 K CB 0.738 33.033 32.500 -0.342 0.000 1.261 74 K HN 0.597 nan 8.250 nan 0.000 0.451 75 F N 0.622 120.613 119.950 0.069 0.000 2.828 75 F HA 0.301 4.828 4.527 -0.000 0.000 0.355 75 F C 0.086 175.906 175.800 0.034 0.000 1.200 75 F CA -0.813 57.219 58.000 0.052 0.000 1.062 75 F CB 1.711 40.753 39.000 0.070 0.000 1.351 75 F HN -0.012 nan 8.300 nan 0.000 0.504 76 K N 2.689 123.098 120.400 0.015 0.000 2.316 76 K HA 0.741 5.061 4.320 -0.000 0.000 0.267 76 K C -0.689 175.938 176.600 0.045 0.000 1.025 76 K CA -0.335 55.959 56.287 0.011 0.000 0.896 76 K CB 1.761 34.243 32.500 -0.029 0.000 1.124 76 K HN 0.676 nan 8.250 nan 0.000 0.451 77 A N 4.384 127.234 122.820 0.050 0.000 2.260 77 A HA 0.395 4.715 4.320 -0.000 0.000 0.314 77 A C -0.407 177.197 177.584 0.032 0.000 1.257 77 A CA -0.504 51.562 52.037 0.048 0.000 0.871 77 A CB 0.547 19.576 19.000 0.048 0.000 1.166 77 A HN 0.501 nan 8.150 nan 0.000 0.522 78 K N 3.528 123.952 120.400 0.040 0.000 2.578 78 K HA 0.444 4.764 4.320 -0.000 0.000 0.250 78 K C -1.217 175.430 176.600 0.077 0.000 0.955 78 K CA -0.352 55.963 56.287 0.047 0.000 0.825 78 K CB 1.601 34.127 32.500 0.043 0.000 1.151 78 K HN 0.487 nan 8.250 nan 0.000 0.432 79 V N 4.808 124.772 119.914 0.083 0.000 2.555 79 V HA 0.024 4.144 4.120 -0.000 0.000 0.286 79 V C 1.829 178.071 176.094 0.247 0.000 1.044 79 V CA -0.284 62.117 62.300 0.168 0.000 1.026 79 V CB 0.992 32.828 31.823 0.021 0.000 0.981 79 V HN 0.849 nan 8.190 nan 0.000 0.480 80 Q N 3.285 123.270 119.800 0.308 0.000 2.135 80 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 80 Q C 1.527 177.583 176.000 0.092 0.000 0.981 80 Q CA 2.014 57.887 55.803 0.117 0.000 0.856 80 Q CB -0.675 28.071 28.738 0.014 0.000 0.902 80 Q HN 0.753 nan 8.270 nan 0.000 0.425 81 Y N 1.157 121.459 120.300 0.004 0.000 2.181 81 Y HA -0.220 4.330 4.550 -0.000 0.000 0.279 81 Y C 0.815 176.717 175.900 0.002 0.000 1.228 81 Y CA 1.846 59.948 58.100 0.003 0.000 1.164 81 Y CB -0.090 38.373 38.460 0.004 0.000 0.959 81 Y HN 0.230 nan 8.280 nan 0.000 0.521 82 R N -0.345 120.242 120.500 0.145 0.000 1.932 82 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 82 R C -1.167 175.169 176.300 0.060 0.000 0.948 82 R CA -0.090 56.057 56.100 0.077 0.000 0.644 82 R CB -0.790 29.544 30.300 0.056 0.000 1.594 82 R HN 0.254 nan 8.270 nan 0.000 0.294 83 R N 1.366 121.901 120.500 0.057 0.000 3.513 83 R HA 0.205 4.545 4.340 -0.000 0.000 0.243 83 R C -1.936 174.381 176.300 0.027 0.000 1.033 83 R CA -0.388 55.733 56.100 0.034 0.000 1.083 83 R CB 0.962 31.278 30.300 0.027 0.000 1.246 83 R HN 0.088 nan 8.270 nan 0.000 0.526 84 K N 2.852 123.260 120.400 0.015 0.000 2.371 84 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 84 K C -1.073 175.524 176.600 -0.005 0.000 0.934 84 K CA -0.802 55.489 56.287 0.008 0.000 0.798 84 K CB 2.374 34.876 32.500 0.004 0.000 1.204 84 K HN 0.539 nan 8.250 nan 0.000 0.427 85 K N 0.487 120.883 120.400 -0.008 0.000 2.543 85 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 85 K C -1.143 175.439 176.600 -0.030 0.000 0.934 85 K CA -1.189 55.081 56.287 -0.028 0.000 0.810 85 K CB 2.524 35.015 32.500 -0.015 0.000 1.315 85 K HN 0.763 nan 8.250 nan 0.000 0.433 86 G N 2.164 110.913 108.800 -0.084 0.000 2.711 86 G HA2 0.405 4.365 3.960 -0.000 0.000 0.288 86 G HA3 0.405 4.365 3.960 -0.000 0.000 0.288 86 G C -1.522 173.301 174.900 -0.127 0.000 1.451 86 G CA -0.230 44.831 45.100 -0.065 0.000 1.186 86 G HN 0.394 nan 8.290 nan 0.000 0.560 87 H N 0.492 119.618 119.070 0.092 0.000 2.960 87 H HA 0.668 5.224 4.556 -0.000 0.000 0.302 87 H C -0.255 175.165 175.328 0.153 0.000 1.515 87 H CA -0.650 55.465 56.048 0.112 0.000 1.431 87 H CB 2.281 32.124 29.762 0.135 0.000 1.890 87 H HN 0.571 nan 8.280 nan 0.000 0.762 88 R N 0.506 121.245 120.500 0.399 0.000 2.778 88 R HA 0.217 4.557 4.340 -0.000 0.000 0.277 88 R C -0.584 175.910 176.300 0.324 0.000 0.977 88 R CA -0.653 55.620 56.100 0.288 0.000 0.950 88 R CB 1.086 31.481 30.300 0.158 0.000 1.165 88 R HN 0.562 nan 8.270 nan 0.000 0.474 89 Q N 3.895 123.975 119.800 0.466 0.000 2.514 89 Q HA 0.044 4.384 4.340 -0.000 0.000 0.243 89 Q C -1.948 174.171 176.000 0.198 0.000 1.339 89 Q CA -0.915 55.214 55.803 0.543 0.000 0.879 89 Q CB 0.320 29.413 28.738 0.590 0.000 1.625 89 Q HN 0.260 nan 8.270 nan 0.000 0.542 90 P HA 0.164 nan 4.420 nan 0.000 0.291 90 P C -1.396 175.158 177.300 -1.243 0.000 1.340 90 P CA -0.083 62.708 63.100 -0.516 0.000 0.799 90 P CB 0.270 31.709 31.700 -0.435 0.000 0.917 91 Y N 0.849 121.150 120.300 0.002 0.000 2.436 91 Y HA 0.631 5.181 4.550 0.000 0.000 0.327 91 Y C 0.446 176.345 175.900 -0.002 0.000 1.138 91 Y CA -0.359 57.738 58.100 -0.005 0.000 1.042 91 Y CB 2.401 40.858 38.460 -0.006 0.000 1.302 91 Y HN 0.402 nan 8.280 nan 0.000 0.439 92 T N 1.578 116.184 114.554 0.087 0.000 2.669 92 T HA 0.573 4.923 4.350 -0.000 0.000 0.305 92 T C -2.367 172.352 174.700 0.032 0.000 1.838 92 T CA -0.748 61.385 62.100 0.055 0.000 0.978 92 T CB 1.436 70.318 68.868 0.023 0.000 1.851 92 T HN 0.816 nan 8.240 nan 0.000 0.503 93 E N 1.349 121.563 120.200 0.024 0.000 2.375 93 E HA 0.623 4.973 4.350 -0.000 0.000 0.280 93 E C -1.519 175.085 176.600 0.007 0.000 0.972 93 E CA -1.023 55.383 56.400 0.009 0.000 0.782 93 E CB 1.154 30.860 29.700 0.010 0.000 1.229 93 E HN 0.542 nan 8.360 nan 0.000 0.439 94 L N 3.060 124.281 121.223 -0.003 0.000 2.313 94 L HA 0.343 4.683 4.340 -0.000 0.000 0.282 94 L C -0.393 176.481 176.870 0.006 0.000 1.092 94 L CA -0.663 54.182 54.840 0.007 0.000 0.831 94 L CB 0.188 42.249 42.059 0.004 0.000 1.159 94 L HN 0.461 nan 8.230 nan 0.000 0.442 95 L N 4.395 125.637 121.223 0.032 0.000 2.399 95 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 95 L C -0.182 176.745 176.870 0.094 0.000 1.114 95 L CA -0.945 53.920 54.840 0.042 0.000 0.804 95 L CB 0.902 42.987 42.059 0.043 0.000 1.146 95 L HN 0.408 nan 8.230 nan 0.000 0.451 96 I N -0.572 120.059 120.570 0.101 0.000 2.336 96 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 96 I C -0.627 175.574 176.117 0.140 0.000 0.991 96 I CA -0.984 60.446 61.300 0.216 0.000 1.227 96 I CB 0.930 39.063 38.000 0.221 0.000 1.366 96 I HN 0.357 nan 8.210 nan 0.000 0.466 97 K N 5.212 125.672 120.400 0.099 0.000 2.264 97 K HA 0.322 4.642 4.320 -0.000 0.000 0.277 97 K C -0.429 176.184 176.600 0.022 0.000 1.067 97 K CA -0.342 55.970 56.287 0.041 0.000 0.900 97 K CB 0.636 33.140 32.500 0.007 0.000 1.124 97 K HN 0.489 nan 8.250 nan 0.000 0.469 98 E N 3.284 123.513 120.200 0.049 0.000 2.614 98 E HA -0.081 4.269 4.350 -0.000 0.000 0.245 98 E C -0.249 176.368 176.600 0.028 0.000 1.039 98 E CA 0.537 56.966 56.400 0.049 0.000 0.948 98 E CB 0.233 29.988 29.700 0.091 0.000 0.937 98 E HN 0.472 nan 8.360 nan 0.000 0.498 99 I N 5.827 126.403 120.570 0.010 0.000 2.361 99 I HA 0.089 4.259 4.170 -0.000 0.000 0.282 99 I C 1.273 177.399 176.117 0.016 0.000 1.075 99 I CA -0.632 60.669 61.300 0.001 0.000 1.205 99 I CB 0.240 38.225 38.000 -0.025 0.000 1.406 99 I HN 0.296 nan 8.210 nan 0.000 0.481 100 R N 3.826 124.347 120.500 0.036 0.000 2.046 100 R HA 0.105 4.445 4.340 -0.000 0.000 0.078 100 R C 0.752 177.073 176.300 0.035 0.000 0.445 100 R CA 0.761 56.892 56.100 0.053 0.000 1.963 100 R CB -0.793 29.541 30.300 0.057 0.000 0.462 100 R HN 0.754 nan 8.270 nan 0.000 0.721 101 G N 0.000 108.823 108.800 0.038 0.000 5.446 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G CA 0.000 45.117 45.100 0.028 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925