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 3m0w_1_B DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLXXXTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 C N 4.580 123.885 119.300 0.008 0.000 2.437 3 C HA 0.482 4.942 4.460 0.001 0.000 0.307 3 C C -1.090 173.905 174.990 0.009 0.000 1.093 3 C CA -0.889 58.133 59.018 0.007 0.000 1.463 3 C CB 0.585 28.329 27.740 0.006 0.000 1.926 3 C HN 0.778 nan 8.230 nan 0.000 0.420 4 P HA -0.160 nan 4.420 nan 0.000 0.216 4 P C 1.702 179.008 177.300 0.010 0.000 1.153 4 P CA 0.920 64.026 63.100 0.010 0.000 0.858 4 P CB 0.198 31.902 31.700 0.007 0.000 0.789 5 L N 0.074 121.300 121.223 0.005 0.000 2.046 5 L HA -0.136 4.205 4.340 0.001 0.000 0.208 5 L C 2.128 179.005 176.870 0.012 0.000 1.077 5 L CA 1.917 56.759 54.840 0.003 0.000 0.747 5 L CB -1.180 40.875 42.059 -0.006 0.000 0.896 5 L HN -0.075 nan 8.230 nan 0.000 0.432 6 E N -0.811 119.397 120.200 0.013 0.000 2.150 6 E HA -0.249 4.101 4.350 0.001 0.000 0.193 6 E C 2.099 178.716 176.600 0.028 0.000 0.985 6 E CA 1.002 57.414 56.400 0.020 0.000 0.814 6 E CB -0.047 29.662 29.700 0.015 0.000 0.752 6 E HN 0.405 nan 8.360 nan 0.000 0.466 7 K N 0.439 120.855 120.400 0.027 0.000 2.155 7 K HA -0.073 4.248 4.320 0.001 0.000 0.203 7 K C 2.067 178.694 176.600 0.043 0.000 1.052 7 K CA 0.863 57.170 56.287 0.034 0.000 0.948 7 K CB -0.001 32.517 32.500 0.029 0.000 0.728 7 K HN 0.048 nan 8.250 nan 0.000 0.448 8 A N 1.381 124.223 122.820 0.036 0.000 1.902 8 A HA -0.144 4.176 4.320 0.001 0.000 0.217 8 A C 2.077 179.695 177.584 0.057 0.000 1.181 8 A CA 1.237 53.297 52.037 0.039 0.000 0.623 8 A CB -0.583 18.429 19.000 0.020 0.000 0.818 8 A HN 0.284 nan 8.150 nan 0.000 0.443 9 L N -0.496 120.760 121.223 0.055 0.000 2.046 9 L HA -0.206 4.134 4.340 0.001 0.000 0.208 9 L C 2.452 179.388 176.870 0.110 0.000 1.077 9 L CA 1.635 56.522 54.840 0.078 0.000 0.747 9 L CB -0.527 41.569 42.059 0.063 0.000 0.896 9 L HN 0.395 nan 8.230 nan 0.000 0.432 10 D N -0.097 120.357 120.400 0.089 0.000 2.104 10 D HA -0.171 4.470 4.640 0.001 0.000 0.194 10 D C 2.181 178.558 176.300 0.128 0.000 0.994 10 D CA 1.277 55.335 54.000 0.097 0.000 0.830 10 D CB 0.020 40.861 40.800 0.068 0.000 0.959 10 D HN 0.051 nan 8.370 nan 0.000 0.452 11 V N 0.408 120.393 119.914 0.117 0.000 2.407 11 V HA -0.229 3.892 4.120 0.001 0.000 0.248 11 V C 2.629 178.843 176.094 0.199 0.000 1.055 11 V CA 1.556 63.938 62.300 0.136 0.000 1.049 11 V CB -0.380 31.506 31.823 0.104 0.000 0.662 11 V HN 0.281 nan 8.190 nan 0.000 0.455 12 M N -1.075 118.649 119.600 0.207 0.000 2.175 12 M HA -0.127 4.353 4.480 0.001 0.000 0.264 12 M C 2.087 178.673 176.300 0.476 0.000 1.063 12 M CA 1.528 57.005 55.300 0.296 0.000 1.119 12 M CB -0.342 32.373 32.600 0.191 0.000 1.377 12 M HN 0.223 nan 8.290 nan 0.000 0.415 13 V N -1.137 119.018 119.914 0.402 0.000 2.407 13 V HA -0.137 3.984 4.120 0.001 0.000 0.245 13 V C 2.237 178.570 176.094 0.399 0.000 1.041 13 V CA 1.644 64.216 62.300 0.452 0.000 1.040 13 V CB -0.411 31.571 31.823 0.265 0.000 0.671 13 V HN 0.373 nan 8.190 nan 0.000 0.455 14 S N -0.058 115.818 115.700 0.292 0.000 2.383 14 S HA -0.177 4.294 4.470 0.001 0.000 0.227 14 S C 2.086 176.836 174.600 0.249 0.000 1.026 14 S CA 1.851 60.198 58.200 0.246 0.000 0.981 14 S CB -0.343 62.950 63.200 0.156 0.000 0.818 14 S HN 0.651 nan 8.310 nan 0.000 0.472 15 T N 1.701 116.421 114.554 0.277 0.000 2.821 15 T HA -0.028 4.323 4.350 0.001 0.000 0.267 15 T C 1.386 176.255 174.700 0.282 0.000 1.046 15 T CA 0.941 63.220 62.100 0.297 0.000 1.139 15 T CB -0.374 68.702 68.868 0.347 0.000 0.871 15 T HN 0.438 nan 8.240 nan 0.000 0.454 16 F N 1.842 121.799 119.950 0.012 0.000 2.102 16 F HA -0.189 4.338 4.527 0.001 0.000 0.298 16 F C 2.467 178.168 175.800 -0.165 0.000 1.105 16 F CA 1.531 59.334 58.000 -0.329 0.000 1.239 16 F CB -0.315 38.301 39.000 -0.641 0.000 0.991 16 F HN 0.257 nan 8.300 nan 0.000 0.474 17 H N 0.160 119.307 119.070 0.128 0.000 2.462 17 H HA -0.087 4.470 4.556 0.001 0.000 0.292 17 H C 2.204 177.478 175.328 -0.090 0.000 1.049 17 H CA 1.288 57.350 56.048 0.022 0.000 1.334 17 H CB -0.329 29.516 29.762 0.139 0.000 1.404 17 H HN 0.358 nan 8.280 nan 0.000 0.544 18 K N 0.451 120.853 120.400 0.003 0.000 2.209 18 K HA -0.162 4.158 4.320 0.001 0.000 0.204 18 K C 0.881 177.237 176.600 -0.406 0.000 1.048 18 K CA 1.319 57.481 56.287 -0.208 0.000 0.940 18 K CB 0.140 32.469 32.500 -0.284 0.000 0.729 18 K HN 0.240 nan 8.250 nan 0.000 0.451 19 Y N -0.611 119.603 120.300 -0.143 0.000 2.535 19 Y HA 0.037 4.588 4.550 0.001 0.000 0.266 19 Y C 2.506 178.260 175.900 -0.243 0.000 1.088 19 Y CA 0.543 58.542 58.100 -0.168 0.000 1.285 19 Y CB 0.404 38.775 38.460 -0.150 0.000 1.166 19 Y HN 0.150 nan 8.280 nan 0.000 0.525 20 S N -0.894 114.646 115.700 -0.266 0.000 2.428 20 S HA -0.017 4.453 4.470 0.001 0.000 0.230 20 S C 1.980 176.466 174.600 -0.191 0.000 1.014 20 S CA 0.957 58.950 58.200 -0.346 0.000 0.957 20 S CB -0.645 62.129 63.200 -0.711 0.000 0.784 20 S HN 0.348 nan 8.310 nan 0.000 0.499 21 G N 0.667 109.376 108.800 -0.152 0.000 3.233 21 G HA2 0.223 4.183 3.960 0.001 0.000 0.227 21 G HA3 0.223 4.183 3.960 0.001 0.000 0.227 21 G C 1.172 175.997 174.900 -0.126 0.000 1.175 21 G CA -0.362 44.647 45.100 -0.152 0.000 0.781 21 G HN 0.463 nan 8.290 nan 0.000 0.542 22 K N 0.044 120.380 120.400 -0.106 0.000 2.021 22 K HA 0.080 4.400 4.320 0.001 0.000 0.205 22 K C 0.521 177.079 176.600 -0.070 0.000 1.047 22 K CA 0.880 57.119 56.287 -0.080 0.000 0.943 22 K CB 0.148 32.615 32.500 -0.055 0.000 0.725 22 K HN 0.457 nan 8.250 nan 0.000 0.439 23 E N -1.328 118.831 120.200 -0.068 0.000 2.416 23 E HA 0.463 4.814 4.350 0.001 0.000 0.273 23 E C -0.018 176.543 176.600 -0.064 0.000 0.935 23 E CA -0.740 55.625 56.400 -0.059 0.000 0.784 23 E CB 1.812 31.486 29.700 -0.044 0.000 1.301 23 E HN 0.172 nan 8.360 nan 0.000 0.454 24 G N 1.633 110.401 108.800 -0.053 0.000 2.566 24 G HA2 -0.307 3.654 3.960 0.001 0.000 0.280 24 G HA3 -0.307 3.654 3.960 0.001 0.000 0.280 24 G C -0.364 174.500 174.900 -0.059 0.000 1.225 24 G CA 0.244 45.318 45.100 -0.044 0.000 0.966 24 G HN 0.733 nan 8.290 nan 0.000 0.560 25 D N 1.124 121.502 120.400 -0.037 0.000 2.472 25 D HA 0.148 4.789 4.640 0.001 0.000 0.248 25 D C 1.655 177.886 176.300 -0.115 0.000 1.174 25 D CA -0.056 53.921 54.000 -0.039 0.000 0.883 25 D CB 0.690 41.513 40.800 0.038 0.000 1.149 25 D HN 0.328 nan 8.370 nan 0.000 0.488 26 K N 3.353 123.583 120.400 -0.284 0.000 2.439 26 K HA -0.073 4.248 4.320 0.001 0.000 0.197 26 K C 0.764 177.083 176.600 -0.468 0.000 1.041 26 K CA 0.565 56.571 56.287 -0.469 0.000 0.970 26 K CB 0.012 32.082 32.500 -0.717 0.000 0.773 26 K HN 0.452 nan 8.250 nan 0.000 0.479 27 F N 0.504 120.527 119.950 0.121 0.000 2.668 27 F HA 0.294 4.821 4.527 0.001 0.000 0.301 27 F C 0.167 176.126 175.800 0.265 0.000 1.106 27 F CA -0.389 57.754 58.000 0.239 0.000 1.289 27 F CB 0.418 39.564 39.000 0.243 0.000 1.006 27 F HN -0.300 nan 8.300 nan 0.000 0.535 28 K N 0.442 120.970 120.400 0.214 0.000 2.482 28 K HA 0.642 4.963 4.320 0.001 0.000 0.257 28 K C -1.228 175.370 176.600 -0.004 0.000 0.969 28 K CA -0.829 55.574 56.287 0.193 0.000 0.842 28 K CB 2.955 35.559 32.500 0.174 0.000 1.359 28 K HN -0.105 nan 8.250 nan 0.000 0.441 29 L N 3.186 124.412 121.223 0.005 0.000 2.272 29 L HA 0.299 4.640 4.340 0.001 0.000 0.289 29 L C -0.065 176.798 176.870 -0.012 0.000 1.032 29 L CA -0.871 53.929 54.840 -0.066 0.000 0.810 29 L CB 0.795 42.811 42.059 -0.072 0.000 1.205 29 L HN 0.691 nan 8.230 nan 0.000 0.422 30 N N 2.225 120.907 118.700 -0.030 0.000 2.413 30 N HA 0.175 4.916 4.740 0.001 0.000 0.266 30 N C 0.550 176.037 175.510 -0.038 0.000 1.238 30 N CA -0.706 52.330 53.050 -0.023 0.000 0.972 30 N CB 0.733 39.203 38.487 -0.027 0.000 1.210 30 N HN 0.214 nan 8.380 nan 0.000 0.547 31 K N -0.258 120.115 120.400 -0.044 0.000 2.077 31 K HA -0.223 4.097 4.320 0.001 0.000 0.213 31 K C 1.917 178.441 176.600 -0.126 0.000 1.051 31 K CA 2.032 58.274 56.287 -0.076 0.000 0.929 31 K CB -0.735 31.716 32.500 -0.082 0.000 0.715 31 K HN 0.645 nan 8.250 nan 0.000 0.451 32 S N 0.506 116.141 115.700 -0.107 0.000 2.348 32 S HA -0.180 4.290 4.470 0.001 0.000 0.221 32 S C 1.823 176.370 174.600 -0.088 0.000 1.033 32 S CA 1.470 59.601 58.200 -0.115 0.000 1.010 32 S CB -0.204 62.950 63.200 -0.078 0.000 0.891 32 S HN 0.352 nan 8.310 nan 0.000 0.442 33 E N 0.478 120.646 120.200 -0.055 0.000 2.077 33 E HA -0.121 4.229 4.350 0.001 0.000 0.193 33 E C 2.099 178.661 176.600 -0.064 0.000 0.989 33 E CA 1.241 57.627 56.400 -0.024 0.000 0.800 33 E CB -0.337 29.347 29.700 -0.027 0.000 0.746 33 E HN 0.435 nan 8.360 nan 0.000 0.452 34 L N 1.534 122.721 121.223 -0.061 0.000 2.042 34 L HA -0.220 4.121 4.340 0.001 0.000 0.210 34 L C 2.358 179.226 176.870 -0.003 0.000 1.076 34 L CA 1.912 56.736 54.840 -0.028 0.000 0.749 34 L CB -0.459 41.606 42.059 0.010 0.000 0.893 34 L HN -0.133 nan 8.230 nan 0.000 0.432 35 K N -0.517 119.833 120.400 -0.084 0.000 2.057 35 K HA -0.173 4.147 4.320 0.001 0.000 0.207 35 K C 2.067 178.651 176.600 -0.026 0.000 1.049 35 K CA 1.775 57.986 56.287 -0.127 0.000 0.931 35 K CB -0.383 31.812 32.500 -0.509 0.000 0.714 35 K HN 0.691 nan 8.250 nan 0.000 0.440 36 E N -0.009 120.141 120.200 -0.084 0.000 2.051 36 E HA -0.143 4.207 4.350 0.001 0.000 0.192 36 E C 2.177 178.583 176.600 -0.324 0.000 0.991 36 E CA 1.625 57.969 56.400 -0.092 0.000 0.799 36 E CB -0.242 29.484 29.700 0.043 0.000 0.748 36 E HN 0.406 nan 8.360 nan 0.000 0.449 37 L N 0.837 121.692 121.223 -0.614 0.000 2.012 37 L HA -0.221 4.120 4.340 0.001 0.000 0.210 37 L C 2.220 178.958 176.870 -0.219 0.000 1.073 37 L CA 1.204 55.558 54.840 -0.810 0.000 0.748 37 L CB -0.106 41.608 42.059 -0.574 0.000 0.891 37 L HN 0.156 nan 8.230 nan 0.000 0.431 38 L N -0.821 120.399 121.223 -0.006 0.000 2.017 38 L HA -0.220 4.121 4.340 0.001 0.000 0.208 38 L C 2.521 179.464 176.870 0.123 0.000 1.073 38 L CA 1.907 56.834 54.840 0.145 0.000 0.745 38 L CB -0.944 41.270 42.059 0.258 0.000 0.894 38 L HN 0.262 nan 8.230 nan 0.000 0.432 39 T N -0.727 113.898 114.554 0.117 0.000 2.708 39 T HA -0.176 4.175 4.350 0.001 0.000 0.266 39 T C 2.041 176.786 174.700 0.074 0.000 1.037 39 T CA 1.388 63.554 62.100 0.111 0.000 1.146 39 T CB -0.111 68.828 68.868 0.119 0.000 0.865 39 T HN 0.269 nan 8.240 nan 0.000 0.435 40 R N 0.175 120.700 120.500 0.041 0.000 2.210 40 R HA 0.120 4.461 4.340 0.001 0.000 0.203 40 R C 2.051 178.402 176.300 0.085 0.000 1.010 40 R CA 0.670 56.817 56.100 0.077 0.000 1.008 40 R CB 0.258 30.641 30.300 0.139 0.000 0.923 40 R HN 0.279 nan 8.270 nan 0.000 0.469 41 E N -0.408 119.826 120.200 0.056 0.000 2.434 41 E HA 0.148 4.499 4.350 0.001 0.000 0.207 41 E C 0.435 177.085 176.600 0.084 0.000 0.929 41 E CA 0.382 56.834 56.400 0.087 0.000 1.001 41 E CB 0.966 30.726 29.700 0.101 0.000 1.016 41 E HN 0.179 nan 8.360 nan 0.000 0.502 42 L N 2.402 123.682 121.223 0.095 0.000 3.059 42 L HA 0.207 4.547 4.340 0.001 0.000 0.298 42 L C -1.767 175.193 176.870 0.150 0.000 1.304 42 L CA -0.959 53.953 54.840 0.119 0.000 0.855 42 L CB 1.187 43.330 42.059 0.140 0.000 1.266 42 L HN -0.126 nan 8.230 nan 0.000 0.572 43 P HA -0.103 nan 4.420 nan 0.000 0.220 43 P C 1.432 178.778 177.300 0.077 0.000 1.148 43 P CA 1.109 64.260 63.100 0.085 0.000 0.803 43 P CB 0.429 32.166 31.700 0.062 0.000 0.782 44 S N -0.912 114.840 115.700 0.087 0.000 2.402 44 S HA -0.108 4.362 4.470 0.001 0.000 0.229 44 S C 1.556 176.211 174.600 0.091 0.000 1.021 44 S CA 0.796 59.038 58.200 0.069 0.000 0.974 44 S CB -1.000 62.236 63.200 0.060 0.000 0.800 44 S HN 0.155 nan 8.310 nan 0.000 0.484 45 F N 1.674 121.623 119.950 -0.001 0.000 2.187 45 F HA 0.205 4.733 4.527 0.001 0.000 0.295 45 F C 0.799 176.596 175.800 -0.005 0.000 1.091 45 F CA 0.287 58.292 58.000 0.008 0.000 1.308 45 F CB -0.273 38.751 39.000 0.040 0.000 1.030 45 F HN 0.044 nan 8.300 nan 0.000 0.487 51 D N 0.899 121.320 120.400 0.035 0.000 2.354 51 D HA 0.546 5.187 4.640 0.001 0.000 0.247 51 D C 1.409 177.803 176.300 0.157 0.000 1.138 51 D CA -0.098 53.950 54.000 0.078 0.000 0.958 51 D CB 0.700 41.522 40.800 0.037 0.000 1.144 51 D HN 0.385 nan 8.370 nan 0.000 0.458 52 E N 0.375 120.665 120.200 0.150 0.000 2.204 52 E HA -0.075 4.275 4.350 0.001 0.000 0.195 52 E C 2.003 178.693 176.600 0.151 0.000 0.990 52 E CA 1.624 58.126 56.400 0.171 0.000 0.821 52 E CB -0.926 28.819 29.700 0.073 0.000 0.750 52 E HN 0.645 nan 8.360 nan 0.000 0.477 53 A N 0.748 123.622 122.820 0.090 0.000 1.898 53 A HA 0.315 4.636 4.320 0.001 0.000 0.216 53 A C 2.836 180.453 177.584 0.055 0.000 1.181 53 A CA 2.144 54.217 52.037 0.060 0.000 0.620 53 A CB -0.648 18.371 19.000 0.031 0.000 0.819 53 A HN 1.001 nan 8.150 nan 0.000 0.442 54 A N -1.437 121.401 122.820 0.029 0.000 1.972 54 A HA -0.018 4.303 4.320 0.001 0.000 0.219 54 A C 2.012 179.577 177.584 -0.031 0.000 1.169 54 A CA 1.315 53.331 52.037 -0.034 0.000 0.635 54 A CB -0.721 18.216 19.000 -0.106 0.000 0.810 54 A HN 0.501 nan 8.150 nan 0.000 0.446 55 F N -0.528 119.415 119.950 -0.012 0.000 2.102 55 F HA -0.226 4.301 4.527 0.001 0.000 0.298 55 F C 2.752 178.543 175.800 -0.015 0.000 1.105 55 F CA 1.751 59.745 58.000 -0.010 0.000 1.239 55 F CB -0.012 38.982 39.000 -0.009 0.000 0.991 55 F HN 0.245 nan 8.300 nan 0.000 0.474 56 Q N 1.169 121.088 119.800 0.199 0.000 2.084 56 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 56 Q C 2.056 178.095 176.000 0.066 0.000 0.978 56 Q CA 1.656 57.521 55.803 0.104 0.000 0.844 56 Q CB -0.460 28.320 28.738 0.070 0.000 0.898 56 Q HN 0.230 nan 8.270 nan 0.000 0.426 57 K N -0.598 119.832 120.400 0.049 0.000 2.103 57 K HA -0.164 4.157 4.320 0.001 0.000 0.207 57 K C 1.896 178.508 176.600 0.021 0.000 1.048 57 K CA 1.227 57.529 56.287 0.025 0.000 0.930 57 K CB -0.148 32.358 32.500 0.009 0.000 0.716 57 K HN 0.251 nan 8.250 nan 0.000 0.444 58 L N 0.730 121.968 121.223 0.024 0.000 2.068 58 L HA -0.093 4.247 4.340 0.001 0.000 0.204 58 L C 2.352 179.215 176.870 -0.012 0.000 1.076 58 L CA 1.387 56.229 54.840 0.004 0.000 0.753 58 L CB -0.548 41.507 42.059 -0.008 0.000 0.910 58 L HN 0.157 nan 8.230 nan 0.000 0.439 59 M N -1.139 118.485 119.600 0.039 0.000 2.144 59 M HA -0.205 4.276 4.480 0.001 0.000 0.260 59 M C 2.499 178.804 176.300 0.008 0.000 1.067 59 M CA 2.059 57.373 55.300 0.023 0.000 1.095 59 M CB -0.888 31.744 32.600 0.054 0.000 1.365 59 M HN 0.343 nan 8.290 nan 0.000 0.406 60 S N -0.036 115.674 115.700 0.017 0.000 2.356 60 S HA -0.140 4.331 4.470 0.001 0.000 0.223 60 S C 1.835 176.439 174.600 0.008 0.000 1.032 60 S CA 1.678 59.886 58.200 0.014 0.000 1.005 60 S CB -0.381 62.830 63.200 0.018 0.000 0.867 60 S HN 0.642 nan 8.310 nan 0.000 0.449 61 N N 1.494 120.196 118.700 0.003 0.000 2.120 61 N HA 0.008 4.749 4.740 0.001 0.000 0.188 61 N C 1.719 177.224 175.510 -0.008 0.000 1.024 61 N CA 1.182 54.234 53.050 0.004 0.000 0.852 61 N CB -0.559 37.935 38.487 0.013 0.000 1.003 61 N HN 0.413 nan 8.380 nan 0.000 0.424 62 L N -0.062 121.135 121.223 -0.043 0.000 2.156 62 L HA -0.051 4.289 4.340 0.001 0.000 0.208 62 L C 0.372 177.239 176.870 -0.006 0.000 1.095 62 L CA 0.663 55.469 54.840 -0.057 0.000 0.770 62 L CB -0.428 41.537 42.059 -0.156 0.000 0.914 62 L HN 0.043 nan 8.230 nan 0.000 0.439 63 D N 0.023 120.426 120.400 0.004 0.000 2.517 63 D HA 0.029 4.670 4.640 0.001 0.000 0.220 63 D C 1.285 177.598 176.300 0.022 0.000 1.158 63 D CA -0.009 54.005 54.000 0.023 0.000 0.992 63 D CB 0.620 41.434 40.800 0.024 0.000 1.058 63 D HN 0.073 nan 8.370 nan 0.000 0.516 64 S N 2.327 118.042 115.700 0.024 0.000 2.436 64 S HA -0.166 4.305 4.470 0.001 0.000 0.228 64 S C 1.539 176.154 174.600 0.023 0.000 1.014 64 S CA 0.185 58.398 58.200 0.022 0.000 0.950 64 S CB -0.257 62.955 63.200 0.021 0.000 0.784 64 S HN 0.545 nan 8.310 nan 0.000 0.504 65 N N 1.534 120.252 118.700 0.029 0.000 2.336 65 N HA 0.019 4.759 4.740 0.001 0.000 0.189 65 N C 0.112 175.639 175.510 0.028 0.000 1.113 65 N CA -0.033 53.035 53.050 0.029 0.000 0.858 65 N CB -0.697 37.811 38.487 0.034 0.000 0.970 65 N HN 0.378 nan 8.380 nan 0.000 0.471 66 R N 0.261 120.777 120.500 0.027 0.000 3.525 66 R HA -0.130 4.210 4.340 0.001 0.000 0.276 66 R C -0.739 175.577 176.300 0.026 0.000 1.116 66 R CA 1.081 57.196 56.100 0.024 0.000 0.745 66 R CB -1.920 28.392 30.300 0.020 0.000 1.185 66 R HN 0.559 nan 8.270 nan 0.000 0.454 67 D N -0.661 119.758 120.400 0.032 0.000 2.388 67 D HA 0.052 4.693 4.640 0.001 0.000 0.221 67 D C 0.134 176.453 176.300 0.032 0.000 1.133 67 D CA -0.235 53.785 54.000 0.034 0.000 0.831 67 D CB -0.188 40.638 40.800 0.042 0.000 0.962 67 D HN 0.487 nan 8.370 nan 0.000 0.502 68 N N -0.430 118.287 118.700 0.028 0.000 2.863 68 N HA -0.170 4.571 4.740 0.001 0.000 0.245 68 N C -0.825 174.701 175.510 0.026 0.000 1.001 68 N CA 1.233 54.296 53.050 0.023 0.000 0.901 68 N CB -0.446 38.050 38.487 0.016 0.000 1.124 68 N HN 0.470 nan 8.380 nan 0.000 0.582 69 E N -0.454 119.770 120.200 0.041 0.000 2.429 69 E HA 0.505 4.856 4.350 0.001 0.000 0.276 69 E C -0.987 175.661 176.600 0.079 0.000 0.953 69 E CA -0.864 55.568 56.400 0.053 0.000 0.787 69 E CB 2.490 32.225 29.700 0.059 0.000 1.307 69 E HN -0.132 nan 8.360 nan 0.000 0.458 70 V N 2.602 122.579 119.914 0.106 0.000 2.333 70 V HA 0.106 4.227 4.120 0.001 0.000 0.274 70 V C -0.286 175.975 176.094 0.279 0.000 1.028 70 V CA -0.600 61.797 62.300 0.161 0.000 0.851 70 V CB 0.734 32.655 31.823 0.162 0.000 1.000 70 V HN 0.658 nan 8.190 nan 0.000 0.456 71 D N 2.966 123.510 120.400 0.240 0.000 2.387 71 D HA 0.099 4.740 4.640 0.001 0.000 0.251 71 D C 0.991 177.376 176.300 0.143 0.000 1.141 71 D CA -0.713 53.458 54.000 0.284 0.000 0.987 71 D CB 0.718 41.632 40.800 0.190 0.000 1.116 71 D HN 0.250 nan 8.370 nan 0.000 0.491 72 F N -0.232 119.543 119.950 -0.292 0.000 2.154 72 F HA -0.205 4.323 4.527 0.001 0.000 0.301 72 F C 2.316 177.982 175.800 -0.224 0.000 1.087 72 F CA 1.910 59.438 58.000 -0.787 0.000 1.274 72 F CB -0.133 38.414 39.000 -0.755 0.000 1.009 72 F HN 0.477 nan 8.300 nan 0.000 0.485 73 Q N -0.013 119.741 119.800 -0.078 0.000 2.084 73 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 73 Q C 2.155 178.101 176.000 -0.090 0.000 0.978 73 Q CA 1.946 57.699 55.803 -0.084 0.000 0.844 73 Q CB -0.156 28.593 28.738 0.019 0.000 0.898 73 Q HN 0.545 nan 8.270 nan 0.000 0.426 74 E N -0.660 119.532 120.200 -0.013 0.000 2.110 74 E HA -0.229 4.122 4.350 0.001 0.000 0.193 74 E C 1.666 178.296 176.600 0.049 0.000 0.988 74 E CA 1.169 57.586 56.400 0.027 0.000 0.804 74 E CB -0.186 29.554 29.700 0.066 0.000 0.745 74 E HN 0.419 nan 8.360 nan 0.000 0.458 75 Y N 0.770 120.991 120.300 -0.131 0.000 2.145 75 Y HA -0.278 4.273 4.550 0.001 0.000 0.286 75 Y C 2.239 178.022 175.900 -0.195 0.000 1.145 75 Y CA 1.311 59.353 58.100 -0.095 0.000 1.148 75 Y CB -0.496 37.844 38.460 -0.199 0.000 0.981 75 Y HN 0.036 nan 8.280 nan 0.000 0.507 76 C N -0.684 118.363 119.300 -0.422 0.000 2.413 76 C HA -0.184 4.276 4.460 0.001 0.000 0.276 76 C C 2.803 177.628 174.990 -0.276 0.000 1.248 76 C CA 1.174 59.924 59.018 -0.446 0.000 1.742 76 C CB -1.306 26.194 27.740 -0.399 0.000 2.017 76 C HN 0.527 nan 8.230 nan 0.000 0.481 77 V N 0.672 120.490 119.914 -0.159 0.000 2.287 77 V HA -0.253 3.867 4.120 0.001 0.000 0.248 77 V C 2.132 178.192 176.094 -0.057 0.000 1.053 77 V CA 2.460 64.711 62.300 -0.082 0.000 1.027 77 V CB -0.894 30.914 31.823 -0.025 0.000 0.646 77 V HN 0.530 nan 8.190 nan 0.000 0.447 78 F N 0.473 120.293 119.950 -0.217 0.000 2.095 78 F HA -0.182 4.346 4.527 0.001 0.000 0.298 78 F C 2.057 177.663 175.800 -0.324 0.000 1.104 78 F CA 1.606 59.458 58.000 -0.246 0.000 1.232 78 F CB -0.521 38.338 39.000 -0.234 0.000 0.987 78 F HN 0.030 nan 8.300 nan 0.000 0.475 79 L N -0.736 120.097 121.223 -0.651 0.000 2.056 79 L HA -0.214 4.126 4.340 0.001 0.000 0.207 79 L C 2.554 179.157 176.870 -0.445 0.000 1.078 79 L CA 1.447 55.857 54.840 -0.716 0.000 0.749 79 L CB -1.029 40.632 42.059 -0.663 0.000 0.901 79 L HN 0.091 nan 8.230 nan 0.000 0.433 80 S N -0.817 114.699 115.700 -0.306 0.000 2.370 80 S HA -0.257 4.213 4.470 0.001 0.000 0.226 80 S C 2.136 176.637 174.600 -0.164 0.000 1.033 80 S CA 1.522 59.606 58.200 -0.193 0.000 1.011 80 S CB -0.589 62.530 63.200 -0.136 0.000 0.852 80 S HN 0.558 nan 8.310 nan 0.000 0.457 81 C N 1.644 120.843 119.300 -0.168 0.000 2.413 81 C HA -0.040 4.420 4.460 0.001 0.000 0.276 81 C C 2.395 177.308 174.990 -0.129 0.000 1.248 81 C CA 0.501 59.459 59.018 -0.101 0.000 1.742 81 C CB -1.494 26.230 27.740 -0.027 0.000 2.017 81 C HN 0.587 nan 8.230 nan 0.000 0.481 82 I N 1.309 121.707 120.570 -0.287 0.000 2.179 82 I HA -0.173 3.997 4.170 0.001 0.000 0.242 82 I C 2.894 178.925 176.117 -0.142 0.000 1.088 82 I CA 1.674 62.818 61.300 -0.260 0.000 1.357 82 I CB -0.709 36.992 38.000 -0.498 0.000 1.051 82 I HN 0.415 nan 8.210 nan 0.000 0.409 83 A N 0.387 123.112 122.820 -0.160 0.000 1.883 83 A HA -0.275 4.046 4.320 0.001 0.000 0.217 83 A C 2.241 179.802 177.584 -0.038 0.000 1.186 83 A CA 1.791 53.774 52.037 -0.090 0.000 0.624 83 A CB -0.600 18.337 19.000 -0.105 0.000 0.822 83 A HN 0.279 nan 8.150 nan 0.000 0.444 84 M N -1.733 117.841 119.600 -0.043 0.000 2.088 84 M HA -0.219 4.262 4.480 0.001 0.000 0.256 84 M C 2.197 178.508 176.300 0.017 0.000 1.071 84 M CA 2.173 57.467 55.300 -0.011 0.000 1.097 84 M CB -0.817 31.777 32.600 -0.011 0.000 1.315 84 M HN 0.434 nan 8.290 nan 0.000 0.406 85 M N -0.854 118.761 119.600 0.025 0.000 2.065 85 M HA -0.244 4.237 4.480 0.001 0.000 0.259 85 M C 2.359 178.699 176.300 0.067 0.000 1.069 85 M CA 1.923 57.263 55.300 0.066 0.000 1.110 85 M CB -0.789 31.858 32.600 0.078 0.000 1.328 85 M HN 0.411 nan 8.290 nan 0.000 0.405 86 C N -0.157 119.172 119.300 0.049 0.000 2.413 86 C HA -0.163 4.298 4.460 0.001 0.000 0.276 86 C C 2.541 177.615 174.990 0.140 0.000 1.248 86 C CA 1.494 60.551 59.018 0.065 0.000 1.742 86 C CB -1.693 26.081 27.740 0.058 0.000 2.017 86 C HN 0.716 nan 8.230 nan 0.000 0.481 87 N N 0.996 119.777 118.700 0.134 0.000 2.205 87 N HA -0.140 4.600 4.740 0.001 0.000 0.186 87 N C 1.682 177.243 175.510 0.085 0.000 1.015 87 N CA 1.400 54.558 53.050 0.179 0.000 0.862 87 N CB -0.290 38.237 38.487 0.067 0.000 0.986 87 N HN 0.493 nan 8.380 nan 0.000 0.429 88 E N -0.298 119.874 120.200 -0.047 0.000 2.118 88 E HA -0.226 4.125 4.350 0.001 0.000 0.195 88 E C 1.725 177.906 176.600 -0.698 0.000 0.992 88 E CA 0.784 57.032 56.400 -0.253 0.000 0.804 88 E CB -0.553 29.051 29.700 -0.160 0.000 0.741 88 E HN 0.574 nan 8.360 nan 0.000 0.458 89 F N 0.856 120.314 119.950 -0.820 0.000 2.095 89 F HA -0.239 4.289 4.527 0.001 0.000 0.298 89 F C 2.082 177.521 175.800 -0.601 0.000 1.104 89 F CA 1.449 58.869 58.000 -0.966 0.000 1.232 89 F CB -0.399 38.259 39.000 -0.570 0.000 0.987 89 F HN -0.126 nan 8.300 nan 0.000 0.475 90 F N 0.869 120.757 119.950 -0.104 0.000 2.216 90 F HA -0.116 4.411 4.527 0.001 0.000 0.300 90 F C 1.954 177.622 175.800 -0.219 0.000 1.085 90 F CA 1.400 59.330 58.000 -0.117 0.000 1.326 90 F CB -0.510 38.507 39.000 0.028 0.000 1.027 90 F HN 0.033 nan 8.300 nan 0.000 0.497 91 E N -0.054 120.102 120.200 -0.074 0.000 2.359 91 E HA 0.153 4.503 4.350 0.001 0.000 0.187 91 E C 1.512 178.020 176.600 -0.152 0.000 1.081 91 E CA 0.340 56.686 56.400 -0.091 0.000 0.929 91 E CB -0.323 29.342 29.700 -0.058 0.000 1.086 91 E HN 0.417 nan 8.360 nan 0.000 0.462 92 G N 1.339 109.981 108.800 -0.264 0.000 2.187 92 G HA2 -0.349 3.612 3.960 0.001 0.000 0.261 92 G HA3 -0.349 3.612 3.960 0.001 0.000 0.261 92 G C 0.251 175.162 174.900 0.018 0.000 1.000 92 G CA 0.247 45.247 45.100 -0.168 0.000 0.718 92 G HN 0.432 nan 8.290 nan 0.000 0.519 93 F N -1.419 118.480 119.950 -0.085 0.000 2.685 93 F HA -0.150 4.378 4.527 0.001 0.000 0.336 93 F C -0.106 175.679 175.800 -0.026 0.000 1.061 93 F CA -0.052 57.924 58.000 -0.039 0.000 1.118 93 F CB -2.025 36.950 39.000 -0.041 0.000 1.436 93 F HN 0.405 nan 8.300 nan 0.000 0.816 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.131 63.100 0.052 0.000 0.800 94 P CB 0.000 31.711 31.700 0.019 0.000 0.726