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 2ce0_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDIQRGATLF NRACAACHDT GGNIIQPGAT LFTKDLERNG VDTEEEIYRV DATA SEQUENCE TYFGKGRMPG FGEKcTPRGQ cTFGPRLQDE EIKLLAEFVK FQADQGWPT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.800 176.870 -0.116 0.000 1.165 3 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 3 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 4 D N 1.989 122.346 120.400 -0.071 0.000 2.435 4 D HA 0.270 4.910 4.640 -0.000 0.000 0.230 4 D C 1.243 177.509 176.300 -0.057 0.000 1.215 4 D CA -0.201 53.760 54.000 -0.064 0.000 0.947 4 D CB 0.571 41.343 40.800 -0.046 0.000 1.048 4 D HN 0.577 nan 8.370 nan 0.000 0.512 5 I N 3.273 123.799 120.570 -0.074 0.000 2.163 5 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 5 I C 2.651 178.775 176.117 0.011 0.000 1.085 5 I CA 1.509 62.806 61.300 -0.005 0.000 1.347 5 I CB -1.598 36.366 38.000 -0.060 0.000 1.044 5 I HN 0.529 nan 8.210 nan 0.000 0.408 6 Q N 0.852 120.639 119.800 -0.021 0.000 2.084 6 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 6 Q C 2.436 178.389 176.000 -0.078 0.000 0.978 6 Q CA 1.867 57.651 55.803 -0.031 0.000 0.844 6 Q CB -0.995 27.732 28.738 -0.020 0.000 0.898 6 Q HN 0.517 nan 8.270 nan 0.000 0.426 7 R N -0.447 120.006 120.500 -0.079 0.000 2.075 7 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 7 R C 2.614 178.819 176.300 -0.159 0.000 1.126 7 R CA 1.430 57.476 56.100 -0.091 0.000 0.963 7 R CB -0.764 29.498 30.300 -0.062 0.000 0.858 7 R HN 0.557 nan 8.270 nan 0.000 0.435 8 G N 0.069 108.744 108.800 -0.210 0.000 2.421 8 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 8 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 8 G C 1.503 175.853 174.900 -0.917 0.000 1.171 8 G CA 0.837 45.687 45.100 -0.416 0.000 0.775 8 G HN 0.474 nan 8.290 nan 0.000 0.543 9 A N 0.228 122.500 122.820 -0.913 0.000 1.902 9 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 9 A C 2.539 179.974 177.584 -0.248 0.000 1.181 9 A CA 2.484 54.100 52.037 -0.701 0.000 0.623 9 A CB -0.971 17.935 19.000 -0.158 0.000 0.818 9 A HN 0.304 nan 8.150 nan 0.000 0.443 10 T N 0.023 114.475 114.554 -0.170 0.000 2.708 10 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 10 T C 1.835 176.485 174.700 -0.083 0.000 1.037 10 T CA 1.553 63.603 62.100 -0.083 0.000 1.146 10 T CB -0.347 68.482 68.868 -0.065 0.000 0.865 10 T HN 0.291 nan 8.240 nan 0.000 0.435 11 L N 0.565 121.716 121.223 -0.120 0.000 2.056 11 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 11 L C 2.017 178.831 176.870 -0.093 0.000 1.078 11 L CA 1.505 56.283 54.840 -0.104 0.000 0.749 11 L CB -0.918 41.078 42.059 -0.106 0.000 0.901 11 L HN 0.255 nan 8.230 nan 0.000 0.433 12 F N 0.400 120.203 119.950 -0.245 0.000 2.126 12 F HA -0.282 4.245 4.527 0.000 0.000 0.299 12 F C 2.368 178.135 175.800 -0.055 0.000 1.096 12 F CA 2.000 59.917 58.000 -0.139 0.000 1.255 12 F CB -0.367 38.547 39.000 -0.144 0.000 0.997 12 F HN 0.318 nan 8.300 nan 0.000 0.479 13 N N 0.551 119.306 118.700 0.091 0.000 2.104 13 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 13 N C 1.937 177.406 175.510 -0.069 0.000 1.024 13 N CA 1.997 55.078 53.050 0.052 0.000 0.853 13 N CB -0.275 38.261 38.487 0.081 0.000 1.008 13 N HN 0.518 nan 8.380 nan 0.000 0.424 14 R N -1.049 119.400 120.500 -0.085 0.000 2.173 14 R HA 0.282 4.622 4.340 -0.000 0.000 0.208 14 R C 1.623 177.847 176.300 -0.127 0.000 1.035 14 R CA 1.111 57.160 56.100 -0.085 0.000 1.004 14 R CB -0.124 30.142 30.300 -0.058 0.000 0.917 14 R HN 0.134 nan 8.270 nan 0.000 0.462 15 A N -0.074 122.623 122.820 -0.205 0.000 2.197 15 A HA 0.214 4.534 4.320 -0.000 0.000 0.210 15 A C 1.502 178.877 177.584 -0.348 0.000 1.180 15 A CA 0.288 52.169 52.037 -0.260 0.000 0.846 15 A CB 0.258 19.053 19.000 -0.341 0.000 0.884 15 A HN 0.500 nan 8.150 nan 0.000 0.487 16 C N -2.805 116.211 119.300 -0.473 0.000 3.484 16 C HA 0.466 4.926 4.460 -0.000 0.000 0.543 16 C C 2.736 177.402 174.990 -0.539 0.000 1.395 16 C CA 0.060 58.735 59.018 -0.572 0.000 2.412 16 C CB -0.183 26.968 27.740 -0.982 0.000 3.532 16 C HN 0.593 nan 8.230 nan 0.000 0.584 17 A N 1.475 123.949 122.820 -0.576 0.000 1.972 17 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 17 A C 2.278 179.800 177.584 -0.105 0.000 1.169 17 A CA 2.051 53.933 52.037 -0.258 0.000 0.635 17 A CB -0.747 18.231 19.000 -0.036 0.000 0.810 17 A HN 0.622 nan 8.150 nan 0.000 0.446 18 A N -1.201 121.552 122.820 -0.113 0.000 1.972 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 18 A C 2.216 179.743 177.584 -0.095 0.000 1.169 18 A CA 1.796 53.790 52.037 -0.072 0.000 0.635 18 A CB -1.002 17.963 19.000 -0.057 0.000 0.810 18 A HN 0.608 nan 8.150 nan 0.000 0.446 19 C N -1.892 117.313 119.300 -0.160 0.000 2.507 19 C HA 0.141 4.601 4.460 -0.000 0.000 0.280 19 C C 1.199 175.988 174.990 -0.336 0.000 1.345 19 C CA 0.002 58.859 59.018 -0.268 0.000 1.736 19 C CB -0.888 26.627 27.740 -0.374 0.000 2.060 19 C HN 0.603 nan 8.230 nan 0.000 0.498 20 H N 0.967 119.998 119.070 -0.065 0.000 2.499 20 H HA 0.172 4.728 4.556 -0.000 0.000 0.262 20 H C -0.285 175.036 175.328 -0.012 0.000 1.363 20 H CA -0.171 55.859 56.048 -0.030 0.000 1.072 20 H CB -0.542 29.241 29.762 0.034 0.000 1.602 20 H HN 0.469 nan 8.280 nan 0.000 0.526 21 D N 2.126 122.558 120.400 0.052 0.000 2.502 21 D HA -0.098 4.541 4.640 -0.000 0.000 0.249 21 D C 0.581 176.898 176.300 0.029 0.000 1.188 21 D CA 1.085 55.120 54.000 0.058 0.000 0.890 21 D CB 0.530 41.349 40.800 0.032 0.000 1.140 21 D HN 0.676 nan 8.370 nan 0.000 0.505 22 T N 1.288 115.877 114.554 0.058 0.000 3.897 22 T HA -0.213 4.136 4.350 -0.000 0.000 0.353 22 T C 1.068 175.490 174.700 -0.463 0.000 0.758 22 T CA 1.465 63.554 62.100 -0.017 0.000 1.883 22 T CB -2.212 66.709 68.868 0.089 0.000 1.849 22 T HN 1.280 nan 8.240 nan 0.000 0.791 23 G N -1.752 106.460 108.800 -0.981 0.000 2.176 23 G HA2 0.104 4.063 3.960 -0.000 0.000 0.253 23 G HA3 0.104 4.063 3.960 -0.000 0.000 0.253 23 G C 0.915 175.440 174.900 -0.626 0.000 0.979 23 G CA 0.544 44.503 45.100 -1.902 0.000 0.641 23 G HN 1.850 nan 8.290 nan 0.000 0.530 24 G N -0.622 108.103 108.800 -0.124 0.000 2.582 24 G HA2 0.502 4.462 3.960 -0.000 0.000 0.232 24 G HA3 0.502 4.462 3.960 -0.000 0.000 0.232 24 G C -0.105 174.893 174.900 0.163 0.000 1.458 24 G CA 0.302 45.467 45.100 0.107 0.000 1.062 24 G HN 0.806 nan 8.290 nan 0.000 0.566 25 N N -0.475 118.283 118.700 0.096 0.000 2.655 25 N HA 0.056 4.796 4.740 -0.000 0.000 0.277 25 N C 0.665 176.163 175.510 -0.021 0.000 1.177 25 N CA -0.495 52.576 53.050 0.035 0.000 0.882 25 N CB 1.423 39.971 38.487 0.102 0.000 1.481 25 N HN 0.485 nan 8.380 nan 0.000 0.547 26 I N 0.894 121.424 120.570 -0.066 0.000 3.291 26 I HA 0.185 4.354 4.170 -0.000 0.000 0.279 26 I C 0.609 176.702 176.117 -0.041 0.000 1.294 26 I CA 0.613 61.886 61.300 -0.044 0.000 1.428 26 I CB 0.125 38.097 38.000 -0.047 0.000 1.070 26 I HN 0.344 nan 8.210 nan 0.000 0.478 27 I N -0.072 120.466 120.570 -0.053 0.000 3.039 27 I HA 0.098 4.267 4.170 -0.000 0.000 0.270 27 I C 0.774 176.882 176.117 -0.014 0.000 1.150 27 I CA 0.289 61.567 61.300 -0.035 0.000 1.448 27 I CB 0.337 38.309 38.000 -0.046 0.000 1.197 27 I HN 0.211 nan 8.210 nan 0.000 0.450 28 Q N 1.999 121.797 119.800 -0.005 0.000 2.490 28 Q HA 0.390 4.730 4.340 -0.000 0.000 0.255 28 Q C -2.647 173.368 176.000 0.026 0.000 0.997 28 Q CA -2.225 53.588 55.803 0.016 0.000 0.709 28 Q CB 1.375 30.131 28.738 0.030 0.000 1.255 28 Q HN -0.100 nan 8.270 nan 0.000 0.486 29 P HA 0.171 nan 4.420 nan 0.000 0.265 29 P C 0.543 177.857 177.300 0.024 0.000 1.187 29 P CA 1.293 64.402 63.100 0.015 0.000 0.766 29 P CB 0.839 32.541 31.700 0.004 0.000 0.820 30 G N 1.887 110.703 108.800 0.026 0.000 2.176 30 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 30 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 30 G C 0.504 175.439 174.900 0.059 0.000 0.979 30 G CA 0.127 45.247 45.100 0.033 0.000 0.641 30 G HN 0.835 nan 8.290 nan 0.000 0.530 31 A N 0.647 123.514 122.820 0.078 0.000 2.985 31 A HA 0.703 5.023 4.320 -0.000 0.000 0.303 31 A C 0.893 178.570 177.584 0.155 0.000 1.048 31 A CA 1.218 53.320 52.037 0.109 0.000 1.016 31 A CB -0.260 18.804 19.000 0.107 0.000 1.118 31 A HN 1.553 nan 8.150 nan 0.000 0.529 32 T N -2.265 112.380 114.554 0.153 0.000 2.770 32 T HA 0.470 4.820 4.350 -0.000 0.000 0.281 32 T C 0.798 175.586 174.700 0.147 0.000 0.981 32 T CA -0.411 61.806 62.100 0.194 0.000 0.955 32 T CB 0.353 69.382 68.868 0.269 0.000 1.060 32 T HN 0.197 nan 8.240 nan 0.000 0.531 33 L N -0.361 120.889 121.223 0.046 0.000 2.653 33 L HA 0.358 4.698 4.340 -0.000 0.000 0.231 33 L C -0.107 176.853 176.870 0.150 0.000 1.153 33 L CA -0.437 54.415 54.840 0.021 0.000 0.933 33 L CB -0.595 41.415 42.059 -0.083 0.000 1.175 33 L HN 0.481 nan 8.230 nan 0.000 0.473 34 F N 0.150 120.152 119.950 0.088 0.000 2.418 34 F HA 0.055 4.582 4.527 -0.001 0.000 0.341 34 F C 2.042 177.916 175.800 0.123 0.000 1.120 34 F CA 0.205 58.307 58.000 0.169 0.000 1.232 34 F CB 0.850 39.898 39.000 0.081 0.000 1.175 34 F HN -0.137 nan 8.300 nan 0.000 0.569 35 T N 0.849 115.565 114.554 0.271 0.000 2.653 35 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 35 T C 2.091 176.870 174.700 0.132 0.000 1.035 35 T CA 1.869 64.056 62.100 0.146 0.000 1.154 35 T CB -0.207 68.716 68.868 0.092 0.000 0.862 35 T HN 0.523 nan 8.240 nan 0.000 0.441 36 K N 0.424 120.910 120.400 0.144 0.000 2.057 36 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 36 K C 1.874 178.526 176.600 0.087 0.000 1.049 36 K CA 1.689 58.031 56.287 0.091 0.000 0.931 36 K CB -0.067 32.471 32.500 0.063 0.000 0.714 36 K HN 0.193 nan 8.250 nan 0.000 0.440 37 D N 0.687 121.157 120.400 0.117 0.000 2.123 37 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 37 D C 1.959 178.317 176.300 0.096 0.000 0.976 37 D CA 0.858 54.919 54.000 0.101 0.000 0.831 37 D CB -0.125 40.748 40.800 0.121 0.000 0.974 37 D HN 0.187 nan 8.370 nan 0.000 0.469 38 L N 0.846 122.135 121.223 0.111 0.000 2.042 38 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 38 L C 2.332 179.245 176.870 0.072 0.000 1.076 38 L CA 1.303 56.198 54.840 0.092 0.000 0.749 38 L CB -0.393 41.722 42.059 0.094 0.000 0.893 38 L HN 0.044 nan 8.230 nan 0.000 0.432 39 E N -0.256 119.984 120.200 0.067 0.000 2.051 39 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 39 E C 2.343 178.970 176.600 0.046 0.000 0.991 39 E CA 1.005 57.435 56.400 0.051 0.000 0.799 39 E CB -0.101 29.626 29.700 0.045 0.000 0.748 39 E HN 0.308 nan 8.360 nan 0.000 0.449 40 R N 0.563 121.092 120.500 0.048 0.000 2.152 40 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 40 R C 1.021 177.347 176.300 0.042 0.000 1.117 40 R CA 0.934 57.058 56.100 0.041 0.000 0.981 40 R CB 0.131 30.454 30.300 0.039 0.000 0.870 40 R HN 0.092 nan 8.270 nan 0.000 0.451 41 N N -0.770 117.961 118.700 0.052 0.000 2.270 41 N HA 0.070 4.809 4.740 -0.000 0.000 0.198 41 N C 0.412 175.953 175.510 0.053 0.000 1.117 41 N CA 0.880 53.962 53.050 0.053 0.000 0.845 41 N CB 1.314 39.839 38.487 0.064 0.000 0.980 41 N HN 0.334 nan 8.380 nan 0.000 0.486 42 G N 0.712 109.541 108.800 0.049 0.000 2.176 42 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 42 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 42 G C 0.399 175.331 174.900 0.053 0.000 1.024 42 G CA 0.689 45.816 45.100 0.045 0.000 0.755 42 G HN 0.466 nan 8.290 nan 0.000 0.507 43 V N -3.130 116.821 119.914 0.061 0.000 3.017 43 V HA 0.503 4.623 4.120 -0.000 0.000 0.354 43 V C 0.414 176.550 176.094 0.070 0.000 1.389 43 V CA 0.500 62.843 62.300 0.072 0.000 1.163 43 V CB 1.026 32.900 31.823 0.086 0.000 1.178 43 V HN 0.117 nan 8.190 nan 0.000 0.547 44 D N 3.275 123.710 120.400 0.058 0.000 3.038 44 D HA 0.286 4.926 4.640 -0.000 0.000 0.243 44 D C 0.639 176.964 176.300 0.040 0.000 1.245 44 D CA 0.916 54.946 54.000 0.050 0.000 0.871 44 D CB -0.213 40.613 40.800 0.043 0.000 1.089 44 D HN 0.839 nan 8.370 nan 0.000 0.464 45 T N -3.715 110.869 114.554 0.051 0.000 2.883 45 T HA 0.232 4.582 4.350 -0.000 0.000 0.301 45 T C 0.907 175.647 174.700 0.066 0.000 1.158 45 T CA -0.822 61.306 62.100 0.046 0.000 1.007 45 T CB 1.838 70.731 68.868 0.041 0.000 1.186 45 T HN -0.131 nan 8.240 nan 0.000 0.499 46 E N 1.050 121.286 120.200 0.060 0.000 2.085 46 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 46 E C 1.693 178.365 176.600 0.119 0.000 0.994 46 E CA 2.192 58.643 56.400 0.086 0.000 0.801 46 E CB -0.055 29.683 29.700 0.063 0.000 0.743 46 E HN 0.923 nan 8.360 nan 0.000 0.453 47 E N -0.069 120.179 120.200 0.080 0.000 2.106 47 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 47 E C 1.810 178.499 176.600 0.149 0.000 0.984 47 E CA 0.890 57.338 56.400 0.080 0.000 0.806 47 E CB -0.235 29.480 29.700 0.025 0.000 0.750 47 E HN 0.187 nan 8.360 nan 0.000 0.458 48 E N 0.916 121.192 120.200 0.127 0.000 2.107 48 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 48 E C 2.310 179.012 176.600 0.169 0.000 0.982 48 E CA 0.615 57.098 56.400 0.139 0.000 0.809 48 E CB -0.109 29.651 29.700 0.100 0.000 0.756 48 E HN 0.412 nan 8.360 nan 0.000 0.459 49 I N 0.479 121.145 120.570 0.160 0.000 2.226 49 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 49 I C 2.499 178.736 176.117 0.201 0.000 1.100 49 I CA 1.195 62.591 61.300 0.160 0.000 1.374 49 I CB -0.362 37.721 38.000 0.138 0.000 1.057 49 I HN 0.077 nan 8.210 nan 0.000 0.413 50 Y N 1.637 122.004 120.300 0.112 0.000 2.128 50 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 50 Y C 2.868 178.873 175.900 0.174 0.000 1.154 50 Y CA 1.848 60.025 58.100 0.127 0.000 1.149 50 Y CB -0.186 38.333 38.460 0.097 0.000 0.976 50 Y HN -0.028 nan 8.280 nan 0.000 0.505 51 R N -0.280 120.474 120.500 0.424 0.000 2.073 51 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 51 R C 2.037 178.563 176.300 0.375 0.000 1.134 51 R CA 1.995 58.356 56.100 0.434 0.000 0.952 51 R CB -0.651 29.857 30.300 0.348 0.000 0.850 51 R HN 0.345 nan 8.270 nan 0.000 0.433 52 V N 0.623 120.692 119.914 0.259 0.000 2.332 52 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 52 V C 2.236 178.447 176.094 0.195 0.000 1.055 52 V CA 2.375 64.805 62.300 0.217 0.000 1.038 52 V CB -0.609 31.314 31.823 0.167 0.000 0.651 52 V HN 0.500 nan 8.190 nan 0.000 0.450 53 T N -1.382 113.256 114.554 0.139 0.000 2.821 53 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 53 T C 1.717 176.456 174.700 0.065 0.000 1.046 53 T CA 1.844 64.005 62.100 0.101 0.000 1.139 53 T CB -0.325 68.532 68.868 -0.018 0.000 0.871 53 T HN 0.570 nan 8.240 nan 0.000 0.454 54 Y N 0.288 120.472 120.300 -0.193 0.000 2.184 54 Y HA -0.020 4.530 4.550 -0.000 0.000 0.290 54 Y C 1.580 177.226 175.900 -0.422 0.000 1.129 54 Y CA 1.397 59.245 58.100 -0.419 0.000 1.144 54 Y CB -0.025 38.032 38.460 -0.673 0.000 0.995 54 Y HN 0.164 nan 8.280 nan 0.000 0.513 55 F N -0.275 119.827 119.950 0.253 0.000 2.717 55 F HA 0.365 4.892 4.527 -0.000 0.000 0.295 55 F C 1.276 177.110 175.800 0.056 0.000 1.117 55 F CA 0.628 58.726 58.000 0.164 0.000 1.361 55 F CB -0.033 39.074 39.000 0.177 0.000 1.112 55 F HN 0.123 nan 8.300 nan 0.000 0.594 56 G N 1.374 110.298 108.800 0.206 0.000 2.796 56 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.571 56 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.571 56 G C -0.697 174.283 174.900 0.134 0.000 1.370 56 G CA -0.388 44.786 45.100 0.125 0.000 0.856 56 G HN 0.363 nan 8.290 nan 0.000 0.538 57 K N -0.085 120.372 120.400 0.095 0.000 2.582 57 K HA 0.549 4.869 4.320 -0.000 0.000 0.259 57 K C 1.011 177.647 176.600 0.060 0.000 0.973 57 K CA 0.510 56.845 56.287 0.081 0.000 0.880 57 K CB 0.767 33.324 32.500 0.096 0.000 1.310 57 K HN 2.669 nan 8.250 nan 0.000 0.443 58 G N 3.813 112.638 108.800 0.042 0.000 2.660 58 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.321 58 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.321 58 G C 0.616 175.529 174.900 0.021 0.000 1.246 58 G CA 0.572 45.690 45.100 0.030 0.000 1.000 58 G HN 0.730 nan 8.290 nan 0.000 0.550 59 R N 0.173 120.687 120.500 0.023 0.000 2.280 59 R HA 0.177 4.517 4.340 -0.000 0.000 0.207 59 R C 1.672 177.978 176.300 0.010 0.000 1.043 59 R CA 0.683 56.790 56.100 0.012 0.000 1.006 59 R CB -0.077 30.229 30.300 0.010 0.000 0.885 59 R HN 0.529 nan 8.270 nan 0.000 0.467 60 M N 2.925 122.545 119.600 0.034 0.000 2.120 60 M HA 0.240 4.720 4.480 -0.000 0.000 0.354 60 M C -2.282 174.018 176.300 -0.000 0.000 1.287 60 M CA -2.198 53.133 55.300 0.052 0.000 1.103 60 M CB 1.178 33.856 32.600 0.130 0.000 1.623 60 M HN -0.246 nan 8.290 nan 0.000 0.471 61 P HA 0.229 nan 4.420 nan 0.000 0.272 61 P C -0.466 176.653 177.300 -0.302 0.000 1.223 61 P CA -0.132 62.807 63.100 -0.268 0.000 0.784 61 P CB 0.690 32.111 31.700 -0.464 0.000 0.923 62 G N 0.148 108.766 108.800 -0.304 0.000 2.461 62 G HA2 0.508 4.468 3.960 -0.000 0.000 0.329 62 G HA3 0.508 4.468 3.960 -0.000 0.000 0.329 62 G C -0.654 173.944 174.900 -0.503 0.000 1.170 62 G CA -0.557 44.398 45.100 -0.243 0.000 0.935 62 G HN 0.372 nan 8.290 nan 0.000 0.492 63 F N -0.150 119.603 119.950 -0.329 0.000 2.831 63 F HA 0.302 4.829 4.527 -0.000 0.000 0.334 63 F C 1.788 177.276 175.800 -0.520 0.000 1.071 63 F CA -0.158 57.645 58.000 -0.329 0.000 1.172 63 F CB 0.703 39.555 39.000 -0.246 0.000 1.054 63 F HN 0.600 nan 8.300 nan 0.000 0.572 64 G N 0.431 108.754 108.800 -0.795 0.000 2.491 64 G HA2 0.068 4.028 3.960 -0.000 0.000 0.242 64 G HA3 0.068 4.028 3.960 -0.000 0.000 0.242 64 G C 0.834 175.237 174.900 -0.828 0.000 1.266 64 G CA -0.220 43.932 45.100 -1.580 0.000 0.844 64 G HN 0.063 nan 8.290 nan 0.000 0.571 65 E N 1.166 121.069 120.200 -0.496 0.000 2.118 65 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 65 E C 1.721 178.272 176.600 -0.083 0.000 0.992 65 E CA 1.153 57.452 56.400 -0.168 0.000 0.804 65 E CB 0.090 29.773 29.700 -0.028 0.000 0.741 65 E HN 0.592 nan 8.360 nan 0.000 0.458 66 K N 0.180 120.596 120.400 0.027 0.000 2.437 66 K HA 0.109 4.429 4.320 -0.000 0.000 0.205 66 K C 0.370 177.085 176.600 0.193 0.000 1.026 66 K CA -0.325 56.060 56.287 0.162 0.000 1.153 66 K CB 0.215 32.881 32.500 0.277 0.000 0.863 66 K HN -0.004 nan 8.250 nan 0.000 0.502 67 c N 1.625 120.207 118.600 -0.031 0.000 2.596 67 c HA 0.173 4.743 4.570 -0.000 0.000 0.414 67 c C 0.556 174.682 174.090 0.061 0.000 1.396 67 c CA 0.741 57.080 56.329 0.016 0.000 1.698 67 c CB -0.530 41.847 42.510 -0.221 0.000 2.572 67 c HN 0.408 nan 8.230 nan 0.000 0.604 68 T N 7.101 121.742 114.554 0.144 0.000 2.932 68 T HA 0.624 4.973 4.350 -0.000 0.000 0.318 68 T C -2.874 171.870 174.700 0.075 0.000 1.265 68 T CA -0.669 61.481 62.100 0.083 0.000 1.036 68 T CB 1.842 70.769 68.868 0.098 0.000 1.209 68 T HN 0.694 nan 8.240 nan 0.000 0.484 69 P HA 0.312 nan 4.420 nan 0.000 0.276 69 P C 0.646 177.925 177.300 -0.035 0.000 1.261 69 P CA -0.513 62.592 63.100 0.009 0.000 0.800 69 P CB 0.861 32.569 31.700 0.012 0.000 1.066 70 R N 0.896 121.373 120.500 -0.037 0.000 2.133 70 R HA -0.171 4.169 4.340 -0.000 0.000 0.247 70 R C 2.226 178.402 176.300 -0.207 0.000 1.151 70 R CA 2.413 58.458 56.100 -0.093 0.000 0.971 70 R CB -1.385 28.921 30.300 0.009 0.000 0.866 70 R HN 0.704 nan 8.270 nan 0.000 0.447 71 G N -0.288 108.459 108.800 -0.088 0.000 2.448 71 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 71 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 71 G C 1.286 176.084 174.900 -0.169 0.000 1.127 71 G CA 0.819 45.871 45.100 -0.079 0.000 0.766 71 G HN 0.477 nan 8.290 nan 0.000 0.552 72 Q N -0.570 119.137 119.800 -0.155 0.000 2.319 72 Q HA 0.203 4.543 4.340 -0.000 0.000 0.202 72 Q C 0.151 176.016 176.000 -0.226 0.000 0.896 72 Q CA -0.084 55.636 55.803 -0.137 0.000 0.942 72 Q CB -0.184 28.527 28.738 -0.045 0.000 1.083 72 Q HN 0.336 nan 8.270 nan 0.000 0.510 73 c N -0.294 118.088 118.600 -0.363 0.000 2.529 73 c HA 0.590 5.160 4.570 -0.000 0.000 0.329 73 c C 0.334 174.028 174.090 -0.659 0.000 1.194 73 c CA -0.928 55.130 56.329 -0.453 0.000 1.779 73 c CB 1.131 43.424 42.510 -0.361 0.000 2.322 73 c HN 0.431 nan 8.230 nan 0.000 0.500 74 T N 0.244 114.376 114.554 -0.704 0.000 2.923 74 T HA -0.027 4.323 4.350 -0.000 0.000 0.309 74 T C 0.310 174.715 174.700 -0.491 0.000 1.059 74 T CA 0.743 62.465 62.100 -0.631 0.000 1.133 74 T CB -0.062 68.353 68.868 -0.755 0.000 1.053 74 T HN 0.487 nan 8.240 nan 0.000 0.530 75 F N 3.148 123.004 119.950 -0.156 0.000 2.765 75 F HA 0.320 4.847 4.527 0.000 0.000 0.302 75 F C 1.829 177.586 175.800 -0.072 0.000 1.111 75 F CA -0.029 57.912 58.000 -0.097 0.000 1.359 75 F CB -0.383 38.574 39.000 -0.072 0.000 1.097 75 F HN 0.700 nan 8.300 nan 0.000 0.577 76 G N 0.082 108.919 108.800 0.062 0.000 2.508 76 G HA2 0.380 4.340 3.960 -0.000 0.000 0.278 76 G HA3 0.380 4.340 3.960 -0.000 0.000 0.278 76 G C -2.419 172.491 174.900 0.016 0.000 1.389 76 G CA -1.059 44.070 45.100 0.047 0.000 1.050 76 G HN -0.134 nan 8.290 nan 0.000 0.522 77 P HA 0.225 nan 4.420 nan 0.000 0.271 77 P C -0.177 177.133 177.300 0.017 0.000 1.216 77 P CA -0.341 62.767 63.100 0.015 0.000 0.776 77 P CB 0.542 32.253 31.700 0.019 0.000 0.881 78 R N 1.846 122.333 120.500 -0.022 0.000 2.679 78 R HA 0.322 4.662 4.340 -0.000 0.000 0.269 78 R C 0.223 176.516 176.300 -0.011 0.000 1.076 78 R CA -0.458 55.617 56.100 -0.041 0.000 1.160 78 R CB -0.177 30.057 30.300 -0.108 0.000 1.054 78 R HN 0.514 nan 8.270 nan 0.000 0.507 79 L N 2.376 123.589 121.223 -0.016 0.000 2.343 79 L HA 0.206 4.545 4.340 -0.000 0.000 0.275 79 L C 0.830 177.665 176.870 -0.058 0.000 1.056 79 L CA -0.727 54.090 54.840 -0.038 0.000 0.804 79 L CB 0.975 42.995 42.059 -0.065 0.000 1.203 79 L HN 0.215 nan 8.230 nan 0.000 0.440 80 Q N 1.034 120.821 119.800 -0.021 0.000 2.394 80 Q HA 0.002 4.342 4.340 -0.000 0.000 0.248 80 Q C 0.277 176.308 176.000 0.052 0.000 0.992 80 Q CA -0.215 55.597 55.803 0.014 0.000 0.888 80 Q CB 0.785 29.537 28.738 0.024 0.000 1.257 80 Q HN 0.512 nan 8.270 nan 0.000 0.462 81 D N 1.297 121.773 120.400 0.128 0.000 2.133 81 D HA -0.222 4.418 4.640 -0.000 0.000 0.192 81 D C 1.511 177.947 176.300 0.227 0.000 1.001 81 D CA 1.628 55.778 54.000 0.251 0.000 0.844 81 D CB 0.135 41.092 40.800 0.260 0.000 0.944 81 D HN 0.678 nan 8.370 nan 0.000 0.447 82 E N 0.265 120.545 120.200 0.133 0.000 2.110 82 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 82 E C 1.746 178.396 176.600 0.084 0.000 0.988 82 E CA 0.876 57.338 56.400 0.103 0.000 0.804 82 E CB 0.129 29.865 29.700 0.059 0.000 0.745 82 E HN 0.350 nan 8.360 nan 0.000 0.458 83 E N 0.196 120.426 120.200 0.050 0.000 2.072 83 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 83 E C 2.168 178.774 176.600 0.010 0.000 0.985 83 E CA 1.108 57.515 56.400 0.012 0.000 0.801 83 E CB -0.039 29.647 29.700 -0.023 0.000 0.750 83 E HN 0.376 nan 8.360 nan 0.000 0.452 84 I N 1.227 121.798 120.570 0.001 0.000 2.315 84 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 84 I C 2.583 178.763 176.117 0.105 0.000 1.117 84 I CA 1.002 62.255 61.300 -0.079 0.000 1.404 84 I CB -0.226 37.566 38.000 -0.347 0.000 1.071 84 I HN 0.033 nan 8.210 nan 0.000 0.419 85 K N 1.247 121.833 120.400 0.311 0.000 2.026 85 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 85 K C 2.246 178.958 176.600 0.187 0.000 1.048 85 K CA 1.533 58.025 56.287 0.343 0.000 0.929 85 K CB -0.161 32.484 32.500 0.243 0.000 0.713 85 K HN 0.110 nan 8.250 nan 0.000 0.439 86 L N 1.609 122.904 121.223 0.121 0.000 2.012 86 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 86 L C 1.966 178.912 176.870 0.127 0.000 1.073 86 L CA 1.596 56.489 54.840 0.087 0.000 0.748 86 L CB -0.418 41.662 42.059 0.036 0.000 0.891 86 L HN 0.246 nan 8.230 nan 0.000 0.431 87 L N -0.682 120.612 121.223 0.117 0.000 2.046 87 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 87 L C 2.686 179.696 176.870 0.233 0.000 1.077 87 L CA 1.255 56.203 54.840 0.180 0.000 0.747 87 L CB -0.916 41.199 42.059 0.094 0.000 0.896 87 L HN 0.400 nan 8.230 nan 0.000 0.432 88 A N -0.111 122.822 122.820 0.189 0.000 1.902 88 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 88 A C 2.155 179.832 177.584 0.155 0.000 1.181 88 A CA 1.740 53.892 52.037 0.190 0.000 0.623 88 A CB -0.439 18.715 19.000 0.256 0.000 0.818 88 A HN 0.462 nan 8.150 nan 0.000 0.443 89 E N -1.441 118.848 120.200 0.149 0.000 2.077 89 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 89 E C 1.751 178.415 176.600 0.106 0.000 0.989 89 E CA 1.259 57.721 56.400 0.103 0.000 0.800 89 E CB -0.278 29.467 29.700 0.075 0.000 0.746 89 E HN 0.690 nan 8.360 nan 0.000 0.452 90 F N 1.190 121.137 119.950 -0.005 0.000 2.102 90 F HA -0.226 4.302 4.527 0.001 0.000 0.298 90 F C 2.096 177.825 175.800 -0.119 0.000 1.105 90 F CA 1.133 59.105 58.000 -0.046 0.000 1.239 90 F CB -0.281 38.692 39.000 -0.045 0.000 0.991 90 F HN -0.202 nan 8.300 nan 0.000 0.474 91 V N 0.532 120.422 119.914 -0.039 0.000 2.295 91 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 91 V C 2.420 178.372 176.094 -0.236 0.000 1.049 91 V CA 2.236 64.456 62.300 -0.134 0.000 1.024 91 V CB -0.754 31.167 31.823 0.163 0.000 0.648 91 V HN 0.245 nan 8.190 nan 0.000 0.447 92 K N 0.321 120.661 120.400 -0.100 0.000 2.057 92 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 92 K C 1.926 178.408 176.600 -0.197 0.000 1.049 92 K CA 1.812 58.040 56.287 -0.098 0.000 0.931 92 K CB -0.749 31.745 32.500 -0.009 0.000 0.714 92 K HN 0.372 nan 8.250 nan 0.000 0.440 93 F N 1.346 121.082 119.950 -0.357 0.000 2.102 93 F HA -0.208 4.319 4.527 0.000 0.000 0.298 93 F C 2.040 177.463 175.800 -0.628 0.000 1.105 93 F CA 1.701 59.454 58.000 -0.412 0.000 1.239 93 F CB -0.320 38.461 39.000 -0.365 0.000 0.991 93 F HN 0.103 nan 8.300 nan 0.000 0.474 94 Q N 0.550 119.706 119.800 -1.073 0.000 2.084 94 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 94 Q C 2.532 177.591 176.000 -1.570 0.000 0.978 94 Q CA 1.567 56.373 55.803 -1.661 0.000 0.844 94 Q CB -1.085 26.042 28.738 -2.685 0.000 0.898 94 Q HN 0.562 nan 8.270 nan 0.000 0.426 95 A N 1.554 123.719 122.820 -1.093 0.000 1.902 95 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 95 A C 1.744 179.094 177.584 -0.390 0.000 1.181 95 A CA 1.802 53.526 52.037 -0.521 0.000 0.623 95 A CB -0.472 18.450 19.000 -0.129 0.000 0.818 95 A HN 0.235 nan 8.150 nan 0.000 0.443 96 D N -0.297 119.857 120.400 -0.411 0.000 2.149 96 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 96 D C 1.854 177.927 176.300 -0.378 0.000 0.990 96 D CA 1.131 54.937 54.000 -0.322 0.000 0.839 96 D CB -0.215 40.408 40.800 -0.294 0.000 0.948 96 D HN 0.423 nan 8.370 nan 0.000 0.460 97 Q N -0.678 118.765 119.800 -0.594 0.000 2.425 97 Q HA 0.156 4.496 4.340 -0.000 0.000 0.204 97 Q C 1.173 176.964 176.000 -0.348 0.000 0.933 97 Q CA 0.653 56.139 55.803 -0.528 0.000 0.939 97 Q CB 0.731 29.003 28.738 -0.778 0.000 1.044 97 Q HN 0.343 nan 8.270 nan 0.000 0.513 98 G N 0.443 109.054 108.800 -0.314 0.000 2.160 98 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.244 98 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.244 98 G C -0.540 174.349 174.900 -0.017 0.000 1.022 98 G CA -0.024 45.032 45.100 -0.073 0.000 0.741 98 G HN 0.394 nan 8.290 nan 0.000 0.508 99 W N -2.044 119.043 121.300 -0.356 0.000 6.190 99 W HA -0.081 4.579 4.660 -0.001 0.000 0.423 99 W C -1.488 174.933 176.519 -0.163 0.000 1.680 99 W CA -0.186 56.948 57.345 -0.351 0.000 1.036 99 W CB -2.124 27.003 29.460 -0.554 0.000 2.908 99 W HN 0.454 nan 8.180 nan 0.000 1.429 100 P HA 0.125 nan 4.420 nan 0.000 0.266 100 P C 0.648 177.988 177.300 0.067 0.000 1.195 100 P CA 0.599 63.700 63.100 0.002 0.000 0.768 100 P CB 0.653 32.316 31.700 -0.061 0.000 0.838 101 T N 0.000 114.602 114.554 0.079 0.000 3.816 101 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 101 T CA 0.000 62.151 62.100 0.086 0.000 1.349 101 T CB 0.000 68.924 68.868 0.094 0.000 0.612 101 T HN 0.000 nan 8.240 nan 0.000 0.658