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 3bm7_1_A DATA FIRST_RESID -9 DATA SEQUENCE HHHENLYFQG XIGVVATLKV QPAKAAEFEK VFLDLAAKVK ANEPGCLVYQ DATA SEQUENCE LTRSKTEEGV YKVLELYASX DALKHHGGTD YFKAAGAAXG PTXAGAPVIE DATA SEQUENCE YLDAVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -9 H HA 0.000 nan 4.556 nan 0.000 0.296 -9 H C 0.000 175.377 175.328 0.082 0.000 0.993 -9 H CA 0.000 56.106 56.048 0.096 0.000 1.023 -9 H CB 0.000 29.808 29.762 0.076 0.000 1.292 -8 H N -0.373 118.771 119.070 0.123 0.000 2.529 -8 H HA 0.018 4.575 4.556 0.001 0.000 0.277 -8 H C 0.035 175.321 175.328 -0.070 0.000 0.999 -8 H CA 1.202 57.225 56.048 -0.042 0.000 1.256 -8 H CB -0.128 29.560 29.762 -0.123 0.000 1.402 -8 H HN 0.680 nan 8.280 nan 0.000 0.566 -7 H N 1.003 120.077 119.070 0.007 0.000 2.524 -7 H HA 0.137 4.693 4.556 0.001 0.000 0.280 -7 H C 1.149 176.548 175.328 0.120 0.000 1.018 -7 H CA -0.011 56.069 56.048 0.053 0.000 1.165 -7 H CB 0.431 30.183 29.762 -0.017 0.000 1.411 -7 H HN 0.573 nan 8.280 nan 0.000 0.569 -6 E N 1.082 121.240 120.200 -0.070 0.000 2.118 -6 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 -6 E C 2.138 178.777 176.600 0.066 0.000 0.992 -6 E CA 0.933 57.246 56.400 -0.145 0.000 0.804 -6 E CB 0.160 29.700 29.700 -0.267 0.000 0.741 -6 E HN 0.345 nan 8.360 nan 0.000 0.458 -5 N N 1.601 120.341 118.700 0.067 0.000 2.069 -5 N HA -0.240 4.499 4.740 -0.001 0.000 0.196 -5 N C 1.663 177.246 175.510 0.121 0.000 1.024 -5 N CA 1.607 54.707 53.050 0.083 0.000 0.869 -5 N CB -0.561 37.968 38.487 0.070 0.000 1.035 -5 N HN 0.187 nan 8.380 nan 0.000 0.434 -4 L N -2.630 118.685 121.223 0.153 0.000 2.189 -4 L HA -0.158 4.182 4.340 -0.001 0.000 0.214 -4 L C 0.324 177.323 176.870 0.215 0.000 1.097 -4 L CA 1.057 55.993 54.840 0.160 0.000 0.764 -4 L CB -0.344 41.813 42.059 0.163 0.000 0.900 -4 L HN 0.273 nan 8.230 nan 0.000 0.436 -3 Y N -0.991 119.356 120.300 0.080 0.000 2.379 -3 Y HA 0.274 4.823 4.550 -0.001 0.000 0.342 -3 Y C -0.539 175.435 175.900 0.124 0.000 1.126 -3 Y CA -1.335 56.808 58.100 0.072 0.000 1.310 -3 Y CB 0.823 39.306 38.460 0.037 0.000 1.115 -3 Y HN -0.152 nan 8.280 nan 0.000 0.505 -2 F N 4.062 123.960 119.950 -0.087 0.000 2.443 -2 F HA 0.244 4.770 4.527 -0.001 0.000 0.353 -2 F C 0.967 176.725 175.800 -0.069 0.000 1.101 -2 F CA 0.336 58.311 58.000 -0.043 0.000 1.226 -2 F CB 1.303 40.268 39.000 -0.057 0.000 1.140 -2 F HN 0.578 nan 8.300 nan 0.000 0.557 -1 Q N 3.383 122.832 119.800 -0.585 0.000 2.360 -1 Q HA 0.234 4.573 4.340 -0.001 0.000 0.202 -1 Q C 0.751 176.454 176.000 -0.495 0.000 0.915 -1 Q CA 0.077 55.665 55.803 -0.358 0.000 0.943 -1 Q CB 0.545 29.180 28.738 -0.172 0.000 1.064 -1 Q HN 0.851 nan 8.270 nan 0.000 0.511 3 G N 4.469 113.367 108.800 0.163 0.000 2.451 3 G HA2 0.711 4.670 3.960 -0.001 0.000 0.303 3 G HA3 0.711 4.670 3.960 -0.001 0.000 0.303 3 G C -0.814 174.189 174.900 0.171 0.000 1.166 3 G CA -0.430 44.749 45.100 0.132 0.000 0.884 3 G HN 0.331 nan 8.290 nan 0.000 0.514 4 V N 0.569 120.558 119.914 0.126 0.000 2.733 4 V HA 0.413 4.533 4.120 -0.001 0.000 0.306 4 V C -0.523 175.571 176.094 0.000 0.000 1.084 4 V CA -0.748 61.586 62.300 0.056 0.000 0.905 4 V CB 1.925 33.818 31.823 0.117 0.000 1.010 4 V HN 0.567 nan 8.190 nan 0.000 0.424 5 V N 3.392 123.276 119.914 -0.050 0.000 2.334 5 V HA 0.755 4.875 4.120 -0.001 0.000 0.281 5 V C 0.409 176.464 176.094 -0.064 0.000 1.016 5 V CA -0.402 61.870 62.300 -0.046 0.000 0.832 5 V CB 1.543 33.341 31.823 -0.041 0.000 0.999 5 V HN 1.025 nan 8.190 nan 0.000 0.439 6 A N 3.552 126.351 122.820 -0.036 0.000 2.256 6 A HA 0.673 4.993 4.320 -0.001 0.000 0.317 6 A C 0.294 177.871 177.584 -0.012 0.000 1.318 6 A CA -0.363 51.663 52.037 -0.019 0.000 0.894 6 A CB 0.395 19.425 19.000 0.050 0.000 1.165 6 A HN 0.680 nan 8.150 nan 0.000 0.525 7 T N 4.226 118.769 114.554 -0.019 0.000 2.728 7 T HA 0.488 4.837 4.350 -0.001 0.000 0.296 7 T C -0.135 174.558 174.700 -0.011 0.000 0.940 7 T CA 0.194 62.284 62.100 -0.017 0.000 1.013 7 T CB -0.095 68.757 68.868 -0.027 0.000 0.912 7 T HN 0.456 nan 8.240 nan 0.000 0.484 8 L N 3.753 124.970 121.223 -0.010 0.000 2.329 8 L HA 0.538 4.878 4.340 -0.001 0.000 0.279 8 L C 0.239 177.071 176.870 -0.062 0.000 1.014 8 L CA -0.957 53.856 54.840 -0.045 0.000 0.814 8 L CB 1.699 43.706 42.059 -0.087 0.000 1.257 8 L HN 0.385 nan 8.230 nan 0.000 0.424 9 K N 3.021 123.371 120.400 -0.084 0.000 2.334 9 K HA 0.537 4.857 4.320 -0.001 0.000 0.265 9 K C -1.024 175.500 176.600 -0.127 0.000 1.039 9 K CA -0.461 55.779 56.287 -0.079 0.000 0.920 9 K CB 2.044 34.511 32.500 -0.054 0.000 1.160 9 K HN 0.261 nan 8.250 nan 0.000 0.451 10 V N 2.898 122.725 119.914 -0.145 0.000 2.630 10 V HA 0.173 4.292 4.120 -0.001 0.000 0.305 10 V C 0.056 176.104 176.094 -0.077 0.000 1.046 10 V CA -1.029 61.148 62.300 -0.205 0.000 0.934 10 V CB 1.781 33.343 31.823 -0.434 0.000 1.003 10 V HN 0.680 nan 8.190 nan 0.000 0.451 11 Q N 4.287 124.055 119.800 -0.054 0.000 2.271 11 Q HA 0.114 4.453 4.340 -0.001 0.000 0.273 11 Q C -1.649 174.356 176.000 0.008 0.000 1.051 11 Q CA -1.292 54.501 55.803 -0.017 0.000 0.901 11 Q CB 0.862 29.596 28.738 -0.006 0.000 1.174 11 Q HN 0.459 nan 8.270 nan 0.000 0.385 12 P HA -0.234 nan 4.420 nan 0.000 0.216 12 P C 0.681 178.005 177.300 0.040 0.000 1.150 12 P CA 1.454 64.570 63.100 0.026 0.000 0.843 12 P CB 0.229 31.932 31.700 0.005 0.000 0.787 13 A N -0.606 122.231 122.820 0.029 0.000 2.121 13 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 13 A C 1.700 179.312 177.584 0.045 0.000 1.154 13 A CA 1.286 53.342 52.037 0.032 0.000 0.679 13 A CB -0.699 18.314 19.000 0.021 0.000 0.795 13 A HN 0.203 nan 8.150 nan 0.000 0.458 14 K N -0.613 119.820 120.400 0.054 0.000 2.440 14 K HA 0.396 4.716 4.320 -0.001 0.000 0.206 14 K C 1.532 178.205 176.600 0.121 0.000 1.025 14 K CA 0.381 56.712 56.287 0.072 0.000 1.135 14 K CB 0.390 32.925 32.500 0.058 0.000 0.856 14 K HN 0.338 nan 8.250 nan 0.000 0.502 15 A N 1.603 124.506 122.820 0.138 0.000 1.908 15 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 15 A C 2.375 180.096 177.584 0.228 0.000 1.181 15 A CA 2.022 54.199 52.037 0.233 0.000 0.627 15 A CB -0.459 18.690 19.000 0.247 0.000 0.818 15 A HN 0.343 nan 8.150 nan 0.000 0.445 16 A N -0.139 122.767 122.820 0.143 0.000 1.908 16 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 16 A C 1.884 179.516 177.584 0.080 0.000 1.181 16 A CA 1.977 54.075 52.037 0.102 0.000 0.627 16 A CB -0.517 18.525 19.000 0.069 0.000 0.818 16 A HN 0.562 nan 8.150 nan 0.000 0.445 17 E N -1.020 119.233 120.200 0.089 0.000 2.072 17 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 17 E C 1.656 178.300 176.600 0.072 0.000 0.985 17 E CA 1.308 57.748 56.400 0.068 0.000 0.801 17 E CB -0.416 29.326 29.700 0.070 0.000 0.750 17 E HN 0.689 nan 8.360 nan 0.000 0.452 18 F N 2.073 122.013 119.950 -0.017 0.000 2.069 18 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 18 F C 1.837 177.611 175.800 -0.044 0.000 1.113 18 F CA 1.735 59.704 58.000 -0.051 0.000 1.214 18 F CB -0.145 38.779 39.000 -0.126 0.000 0.978 18 F HN -0.056 nan 8.300 nan 0.000 0.474 19 E N -0.130 119.927 120.200 -0.240 0.000 2.110 19 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 19 E C 2.335 178.823 176.600 -0.186 0.000 0.988 19 E CA 1.484 57.702 56.400 -0.304 0.000 0.804 19 E CB -0.253 29.436 29.700 -0.018 0.000 0.745 19 E HN 0.256 nan 8.360 nan 0.000 0.458 20 K N 0.670 121.011 120.400 -0.099 0.000 2.026 20 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 20 K C 2.146 178.692 176.600 -0.091 0.000 1.048 20 K CA 1.170 57.419 56.287 -0.064 0.000 0.929 20 K CB -0.726 31.757 32.500 -0.029 0.000 0.713 20 K HN 0.077 nan 8.250 nan 0.000 0.439 21 V N -0.022 119.818 119.914 -0.123 0.000 2.307 21 V HA -0.078 4.042 4.120 -0.001 0.000 0.245 21 V C 2.140 178.126 176.094 -0.180 0.000 1.045 21 V CA 2.246 64.470 62.300 -0.127 0.000 1.024 21 V CB -0.717 31.045 31.823 -0.102 0.000 0.651 21 V HN 0.516 nan 8.190 nan 0.000 0.449 22 F N 0.230 119.929 119.950 -0.418 0.000 2.134 22 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 22 F C 2.078 177.783 175.800 -0.158 0.000 1.097 22 F CA 1.613 59.389 58.000 -0.375 0.000 1.264 22 F CB -0.171 38.378 39.000 -0.753 0.000 1.001 22 F HN 0.008 nan 8.300 nan 0.000 0.479 23 L N -0.413 120.829 121.223 0.030 0.000 2.141 23 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 23 L C 2.043 178.903 176.870 -0.017 0.000 1.094 23 L CA 1.173 56.047 54.840 0.057 0.000 0.763 23 L CB -0.772 41.314 42.059 0.046 0.000 0.908 23 L HN 0.064 nan 8.230 nan 0.000 0.437 24 D N 0.074 120.436 120.400 -0.063 0.000 2.117 24 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 24 D C 2.041 178.279 176.300 -0.104 0.000 0.987 24 D CA 1.040 54.995 54.000 -0.074 0.000 0.829 24 D CB -0.180 40.576 40.800 -0.072 0.000 0.961 24 D HN 0.129 nan 8.370 nan 0.000 0.460 25 L N 1.065 122.195 121.223 -0.154 0.000 2.012 25 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 25 L C 2.105 178.906 176.870 -0.115 0.000 1.073 25 L CA 2.112 56.858 54.840 -0.157 0.000 0.748 25 L CB -0.919 40.955 42.059 -0.308 0.000 0.891 25 L HN -0.010 nan 8.230 nan 0.000 0.431 26 A N -0.431 122.340 122.820 -0.082 0.000 1.940 26 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 26 A C 2.464 180.078 177.584 0.051 0.000 1.176 26 A CA 1.964 54.082 52.037 0.135 0.000 0.631 26 A CB -1.244 17.959 19.000 0.338 0.000 0.814 26 A HN 0.638 nan 8.150 nan 0.000 0.446 27 A N -0.175 122.645 122.820 -0.001 0.000 1.902 27 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 27 A C 2.110 179.636 177.584 -0.095 0.000 1.181 27 A CA 1.862 53.882 52.037 -0.029 0.000 0.623 27 A CB -0.422 18.556 19.000 -0.037 0.000 0.818 27 A HN 0.565 nan 8.150 nan 0.000 0.443 28 K N -0.506 119.789 120.400 -0.176 0.000 2.057 28 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 28 K C 1.904 178.329 176.600 -0.290 0.000 1.049 28 K CA 1.351 57.420 56.287 -0.364 0.000 0.931 28 K CB -0.404 31.703 32.500 -0.655 0.000 0.714 28 K HN 0.290 nan 8.250 nan 0.000 0.440 29 V N 2.094 121.933 119.914 -0.125 0.000 2.233 29 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 29 V C 2.068 178.151 176.094 -0.018 0.000 1.050 29 V CA 1.829 64.122 62.300 -0.011 0.000 1.010 29 V CB -0.392 31.263 31.823 -0.281 0.000 0.637 29 V HN 0.309 nan 8.190 nan 0.000 0.444 30 K N 0.161 120.542 120.400 -0.032 0.000 2.097 30 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 30 K C 2.220 178.817 176.600 -0.005 0.000 1.049 30 K CA 1.488 57.777 56.287 0.004 0.000 0.933 30 K CB -0.386 32.134 32.500 0.033 0.000 0.717 30 K HN 0.493 nan 8.250 nan 0.000 0.442 31 A N 1.622 124.422 122.820 -0.034 0.000 1.968 31 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 31 A C 1.627 179.196 177.584 -0.025 0.000 1.169 31 A CA 1.243 53.258 52.037 -0.038 0.000 0.638 31 A CB -0.113 18.845 19.000 -0.071 0.000 0.812 31 A HN 0.206 nan 8.150 nan 0.000 0.446 32 N N -0.166 118.523 118.700 -0.019 0.000 2.322 32 N HA 0.055 4.795 4.740 -0.001 0.000 0.181 32 N C -0.382 175.193 175.510 0.108 0.000 1.088 32 N CA 0.326 53.398 53.050 0.037 0.000 0.885 32 N CB 0.374 38.882 38.487 0.035 0.000 1.013 32 N HN 0.576 nan 8.380 nan 0.000 0.472 33 E N 1.370 121.638 120.200 0.114 0.000 2.346 33 E HA 0.185 4.535 4.350 -0.001 0.000 0.239 33 E C -1.741 174.905 176.600 0.076 0.000 0.943 33 E CA -1.674 54.809 56.400 0.140 0.000 0.751 33 E CB 1.721 31.569 29.700 0.245 0.000 1.241 33 E HN 0.065 nan 8.360 nan 0.000 0.423 34 P HA -0.128 nan 4.420 nan 0.000 0.222 34 P C 1.133 178.451 177.300 0.031 0.000 1.147 34 P CA 0.757 63.871 63.100 0.022 0.000 0.790 34 P CB 0.336 32.038 31.700 0.004 0.000 0.780 35 G N -0.938 107.895 108.800 0.056 0.000 2.813 35 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.209 35 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.209 35 G C 0.237 175.204 174.900 0.112 0.000 1.150 35 G CA -0.050 45.102 45.100 0.086 0.000 0.785 35 G HN 0.402 nan 8.290 nan 0.000 0.535 36 C N 1.583 120.927 119.300 0.073 0.000 2.246 36 C HA 0.590 5.050 4.460 -0.001 0.000 0.329 36 C C 1.763 176.693 174.990 -0.099 0.000 1.221 36 C CA -0.830 58.136 59.018 -0.086 0.000 1.697 36 C CB -0.843 26.870 27.740 -0.046 0.000 2.312 36 C HN 0.360 nan 8.230 nan 0.000 0.509 37 L N 5.188 126.319 121.223 -0.153 0.000 2.249 37 L HA 0.245 4.584 4.340 -0.001 0.000 0.207 37 L C 0.199 177.031 176.870 -0.062 0.000 1.090 37 L CA 0.640 55.432 54.840 -0.079 0.000 0.802 37 L CB -0.297 41.726 42.059 -0.060 0.000 0.947 37 L HN 0.474 nan 8.230 nan 0.000 0.453 38 V N -1.301 118.551 119.914 -0.103 0.000 2.808 38 V HA 0.329 4.449 4.120 -0.001 0.000 0.308 38 V C -1.705 174.410 176.094 0.035 0.000 1.099 38 V CA -0.672 61.610 62.300 -0.030 0.000 0.920 38 V CB 2.370 34.169 31.823 -0.041 0.000 1.014 38 V HN 0.001 nan 8.190 nan 0.000 0.425 39 Y N 3.803 124.079 120.300 -0.040 0.000 2.441 39 Y HA 0.601 5.150 4.550 -0.001 0.000 0.345 39 Y C -0.539 175.431 175.900 0.117 0.000 1.129 39 Y CA -0.442 57.679 58.100 0.036 0.000 1.333 39 Y CB 1.482 39.977 38.460 0.058 0.000 1.104 39 Y HN 0.679 nan 8.280 nan 0.000 0.551 40 Q N 4.513 124.276 119.800 -0.063 0.000 2.320 40 Q HA 0.424 4.764 4.340 -0.001 0.000 0.268 40 Q C -1.997 173.965 176.000 -0.063 0.000 1.023 40 Q CA -0.730 55.069 55.803 -0.005 0.000 0.744 40 Q CB 1.387 30.128 28.738 0.005 0.000 1.246 40 Q HN 0.715 nan 8.270 nan 0.000 0.462 41 L N 3.771 124.973 121.223 -0.034 0.000 2.410 41 L HA 0.576 4.916 4.340 -0.001 0.000 0.273 41 L C -0.383 176.477 176.870 -0.017 0.000 1.152 41 L CA 0.879 55.639 54.840 -0.134 0.000 0.855 41 L CB 0.833 42.766 42.059 -0.210 0.000 1.129 41 L HN 0.846 nan 8.230 nan 0.000 0.463 42 T N 3.090 117.649 114.554 0.008 0.000 2.906 42 T HA 0.658 5.008 4.350 -0.001 0.000 0.295 42 T C -0.335 174.387 174.700 0.037 0.000 1.075 42 T CA -1.069 61.047 62.100 0.028 0.000 1.005 42 T CB 1.345 70.205 68.868 -0.015 0.000 1.136 42 T HN 0.628 nan 8.240 nan 0.000 0.498 43 R N 1.219 121.680 120.500 -0.066 0.000 2.460 43 R HA 0.596 4.935 4.340 -0.001 0.000 0.303 43 R C 0.171 176.344 176.300 -0.213 0.000 0.968 43 R CA -0.819 55.113 56.100 -0.281 0.000 0.889 43 R CB 1.774 31.905 30.300 -0.282 0.000 1.123 43 R HN 0.772 nan 8.270 nan 0.000 0.455 44 S N 1.120 116.665 115.700 -0.259 0.000 2.560 44 S HA -0.007 4.462 4.470 -0.001 0.000 0.284 44 S C 0.828 175.339 174.600 -0.148 0.000 1.327 44 S CA 0.040 58.138 58.200 -0.171 0.000 1.055 44 S CB 0.547 63.649 63.200 -0.164 0.000 0.868 44 S HN 0.557 nan 8.310 nan 0.000 0.506 45 K N 1.733 122.072 120.400 -0.101 0.000 2.400 45 K HA 0.039 4.358 4.320 -0.001 0.000 0.194 45 K C 1.518 178.075 176.600 -0.072 0.000 1.033 45 K CA 1.018 57.257 56.287 -0.079 0.000 1.021 45 K CB 0.158 32.623 32.500 -0.058 0.000 0.808 45 K HN 0.850 nan 8.250 nan 0.000 0.505 46 T N -3.239 111.269 114.554 -0.076 0.000 2.966 46 T HA 0.049 4.399 4.350 -0.001 0.000 0.254 46 T C 0.175 174.835 174.700 -0.066 0.000 0.961 46 T CA -0.392 61.671 62.100 -0.062 0.000 0.915 46 T CB 0.486 69.324 68.868 -0.050 0.000 1.186 46 T HN -0.183 nan 8.240 nan 0.000 0.505 47 E N 1.720 121.870 120.200 -0.083 0.000 2.129 47 E HA 0.616 4.965 4.350 -0.001 0.000 0.268 47 E C -0.215 176.322 176.600 -0.104 0.000 0.900 47 E CA -0.375 55.977 56.400 -0.081 0.000 0.755 47 E CB 0.982 30.636 29.700 -0.076 0.000 1.117 47 E HN 0.767 nan 8.360 nan 0.000 0.410 48 E N 0.361 120.511 120.200 -0.083 0.000 2.415 48 E HA 0.403 4.752 4.350 -0.001 0.000 0.263 48 E C 1.309 177.852 176.600 -0.094 0.000 0.995 48 E CA -0.010 56.339 56.400 -0.086 0.000 0.915 48 E CB -0.018 29.649 29.700 -0.055 0.000 0.951 48 E HN 1.413 nan 8.360 nan 0.000 0.449 49 G N 0.842 109.569 108.800 -0.122 0.000 2.168 49 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.263 49 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.263 49 G C 0.498 175.326 174.900 -0.121 0.000 0.977 49 G CA 0.343 45.392 45.100 -0.085 0.000 0.659 49 G HN 1.312 nan 8.290 nan 0.000 0.533 50 V N 0.510 120.292 119.914 -0.221 0.000 2.465 50 V HA 0.668 4.788 4.120 -0.001 0.000 0.279 50 V C -0.030 175.859 176.094 -0.341 0.000 1.045 50 V CA -0.560 61.635 62.300 -0.174 0.000 0.938 50 V CB 1.058 32.807 31.823 -0.124 0.000 0.986 50 V HN 0.238 nan 8.190 nan 0.000 0.467 51 Y N 2.979 123.190 120.300 -0.147 0.000 2.499 51 Y HA 0.587 5.137 4.550 -0.001 0.000 0.347 51 Y C 0.213 176.042 175.900 -0.119 0.000 0.987 51 Y CA -1.035 56.990 58.100 -0.126 0.000 1.044 51 Y CB 2.066 40.446 38.460 -0.133 0.000 1.245 51 Y HN 0.426 nan 8.280 nan 0.000 0.461 52 K N 2.285 122.707 120.400 0.037 0.000 2.413 52 K HA 0.591 4.911 4.320 -0.001 0.000 0.257 52 K C -1.501 175.074 176.600 -0.043 0.000 0.946 52 K CA -0.836 55.443 56.287 -0.013 0.000 0.823 52 K CB 2.291 34.772 32.500 -0.032 0.000 1.109 52 K HN 0.337 nan 8.250 nan 0.000 0.427 53 V N 4.653 124.525 119.914 -0.071 0.000 2.432 53 V HA 0.286 4.405 4.120 -0.001 0.000 0.275 53 V C 0.063 176.109 176.094 -0.080 0.000 1.043 53 V CA -0.814 61.413 62.300 -0.122 0.000 0.925 53 V CB 0.731 32.475 31.823 -0.133 0.000 0.985 53 V HN 0.580 nan 8.190 nan 0.000 0.466 54 L N 5.583 126.755 121.223 -0.085 0.000 2.264 54 L HA 0.597 4.936 4.340 -0.001 0.000 0.289 54 L C 0.054 176.885 176.870 -0.064 0.000 1.044 54 L CA -0.179 54.630 54.840 -0.053 0.000 0.807 54 L CB 0.816 42.852 42.059 -0.038 0.000 1.192 54 L HN 0.702 nan 8.230 nan 0.000 0.425 55 E N 3.893 124.077 120.200 -0.026 0.000 2.317 55 E HA 0.705 5.054 4.350 -0.001 0.000 0.270 55 E C -1.460 175.084 176.600 -0.094 0.000 0.885 55 E CA -0.952 55.424 56.400 -0.040 0.000 0.760 55 E CB 3.318 33.104 29.700 0.142 0.000 1.227 55 E HN 0.210 nan 8.360 nan 0.000 0.434 56 L N 2.332 123.364 121.223 -0.318 0.000 2.470 56 L HA 0.459 4.799 4.340 -0.001 0.000 0.268 56 L C -2.081 174.472 176.870 -0.529 0.000 0.964 56 L CA -0.430 54.268 54.840 -0.237 0.000 0.839 56 L CB 1.190 43.190 42.059 -0.099 0.000 1.276 56 L HN 0.517 nan 8.230 nan 0.000 0.403 57 Y N 2.661 122.990 120.300 0.049 0.000 2.485 57 Y HA 0.624 5.173 4.550 -0.001 0.000 0.345 57 Y C 1.061 176.982 175.900 0.035 0.000 0.998 57 Y CA -0.208 57.911 58.100 0.030 0.000 1.059 57 Y CB 2.123 40.593 38.460 0.016 0.000 1.234 57 Y HN 0.687 nan 8.280 nan 0.000 0.461 58 A N 1.347 124.257 122.820 0.150 0.000 2.015 58 A HA 0.123 4.442 4.320 -0.001 0.000 0.219 58 A C 0.736 178.368 177.584 0.081 0.000 1.163 58 A CA 1.686 53.776 52.037 0.088 0.000 0.646 58 A CB -0.442 18.595 19.000 0.061 0.000 0.806 58 A HN 0.728 nan 8.150 nan 0.000 0.448 62 A N 1.172 124.020 122.820 0.045 0.000 1.933 62 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 62 A C 2.115 179.721 177.584 0.036 0.000 1.175 62 A CA 1.488 53.587 52.037 0.104 0.000 0.628 62 A CB -0.450 18.654 19.000 0.174 0.000 0.814 62 A HN 0.219 nan 8.150 nan 0.000 0.444 63 L N -0.017 121.108 121.223 -0.162 0.000 2.046 63 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 63 L C 2.242 178.964 176.870 -0.247 0.000 1.077 63 L CA 2.578 57.136 54.840 -0.471 0.000 0.747 63 L CB -0.614 41.150 42.059 -0.492 0.000 0.896 63 L HN 0.446 nan 8.230 nan 0.000 0.432 64 K N -1.569 118.751 120.400 -0.134 0.000 2.063 64 K HA -0.302 4.018 4.320 -0.001 0.000 0.208 64 K C 2.303 178.853 176.600 -0.084 0.000 1.048 64 K CA 1.794 58.025 56.287 -0.094 0.000 0.928 64 K CB -0.292 32.190 32.500 -0.031 0.000 0.713 64 K HN 0.587 nan 8.250 nan 0.000 0.442 65 H N -0.489 118.522 119.070 -0.099 0.000 2.321 65 H HA -0.188 4.368 4.556 -0.001 0.000 0.300 65 H C 2.097 177.332 175.328 -0.156 0.000 1.087 65 H CA 2.472 58.466 56.048 -0.091 0.000 1.319 65 H CB -0.338 29.404 29.762 -0.032 0.000 1.379 65 H HN 0.411 nan 8.280 nan 0.000 0.501 66 H N -0.596 118.310 119.070 -0.275 0.000 2.319 66 H HA -0.095 4.461 4.556 -0.001 0.000 0.297 66 H C 2.335 177.219 175.328 -0.740 0.000 1.097 66 H CA 2.200 58.003 56.048 -0.408 0.000 1.285 66 H CB -0.753 28.813 29.762 -0.326 0.000 1.368 66 H HN 0.495 nan 8.280 nan 0.000 0.495 67 G N -1.501 106.875 108.800 -0.706 0.000 2.598 67 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.215 67 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.215 67 G C 1.558 176.101 174.900 -0.594 0.000 1.131 67 G CA 0.498 45.051 45.100 -0.911 0.000 0.785 67 G HN 0.579 nan 8.290 nan 0.000 0.539 68 G N 0.045 108.554 108.800 -0.485 0.000 3.192 68 G HA2 0.270 4.230 3.960 -0.001 0.000 0.239 68 G HA3 0.270 4.230 3.960 -0.001 0.000 0.239 68 G C 0.853 175.546 174.900 -0.344 0.000 1.084 68 G CA 0.576 45.490 45.100 -0.310 0.000 0.784 68 G HN 0.500 nan 8.290 nan 0.000 0.540 69 T N -1.357 112.874 114.554 -0.538 0.000 2.900 69 T HA 0.158 4.507 4.350 -0.001 0.000 0.307 69 T C 0.880 175.339 174.700 -0.402 0.000 1.065 69 T CA 0.019 61.763 62.100 -0.593 0.000 1.105 69 T CB 1.462 69.651 68.868 -1.132 0.000 0.979 69 T HN -0.084 nan 8.240 nan 0.000 0.544 70 D N 1.086 121.322 120.400 -0.273 0.000 2.106 70 D HA -0.145 4.494 4.640 -0.001 0.000 0.191 70 D C 1.773 178.017 176.300 -0.094 0.000 0.997 70 D CA 2.262 56.194 54.000 -0.113 0.000 0.834 70 D CB -0.646 40.149 40.800 -0.009 0.000 0.956 70 D HN 0.943 nan 8.370 nan 0.000 0.448 71 Y N -0.824 119.459 120.300 -0.028 0.000 2.293 71 Y HA -0.070 4.479 4.550 -0.001 0.000 0.291 71 Y C 2.245 178.118 175.900 -0.044 0.000 1.137 71 Y CA 0.470 58.545 58.100 -0.041 0.000 1.202 71 Y CB -1.124 37.309 38.460 -0.046 0.000 0.990 71 Y HN -0.037 nan 8.280 nan 0.000 0.537 72 F N 1.951 121.625 119.950 -0.459 0.000 2.102 72 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 72 F C 2.133 177.819 175.800 -0.190 0.000 1.105 72 F CA 1.790 59.591 58.000 -0.331 0.000 1.239 72 F CB -0.256 38.421 39.000 -0.539 0.000 0.991 72 F HN -0.084 nan 8.300 nan 0.000 0.474 73 K N 0.121 120.491 120.400 -0.050 0.000 2.057 73 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 73 K C 2.299 178.832 176.600 -0.112 0.000 1.049 73 K CA 1.215 57.458 56.287 -0.073 0.000 0.931 73 K CB -0.561 31.928 32.500 -0.019 0.000 0.714 73 K HN 0.354 nan 8.250 nan 0.000 0.440 74 A N 1.576 124.348 122.820 -0.079 0.000 1.902 74 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 74 A C 2.389 179.921 177.584 -0.088 0.000 1.181 74 A CA 1.805 53.808 52.037 -0.056 0.000 0.623 74 A CB -0.675 18.315 19.000 -0.016 0.000 0.818 74 A HN 0.330 nan 8.150 nan 0.000 0.443 75 A N -0.430 122.312 122.820 -0.131 0.000 1.902 75 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 75 A C 2.422 179.895 177.584 -0.186 0.000 1.181 75 A CA 1.918 53.858 52.037 -0.162 0.000 0.623 75 A CB -1.421 17.452 19.000 -0.212 0.000 0.818 75 A HN 0.734 nan 8.150 nan 0.000 0.443 76 G N -0.376 108.248 108.800 -0.293 0.000 2.446 76 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.217 76 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.217 76 G C 1.754 176.594 174.900 -0.101 0.000 1.168 76 G CA 1.562 46.522 45.100 -0.234 0.000 0.771 76 G HN 0.829 nan 8.290 nan 0.000 0.551 77 A N 0.861 123.629 122.820 -0.087 0.000 1.933 77 A HA 0.449 4.769 4.320 -0.001 0.000 0.218 77 A C 1.980 179.549 177.584 -0.025 0.000 1.175 77 A CA 1.675 53.686 52.037 -0.043 0.000 0.628 77 A CB -0.683 18.296 19.000 -0.037 0.000 0.814 77 A HN 0.912 nan 8.150 nan 0.000 0.444 81 P HA 0.109 nan 4.420 nan 0.000 0.228 81 P C 1.229 178.544 177.300 0.026 0.000 1.151 81 P CA 1.703 64.816 63.100 0.021 0.000 0.770 81 P CB -0.151 31.561 31.700 0.020 0.000 0.786 85 G N -0.909 107.873 108.800 -0.031 0.000 2.608 85 G HA2 0.689 4.649 3.960 -0.001 0.000 0.291 85 G HA3 0.689 4.649 3.960 -0.001 0.000 0.291 85 G C -0.422 174.467 174.900 -0.018 0.000 1.425 85 G CA 0.255 45.342 45.100 -0.021 0.000 0.787 85 G HN 1.447 nan 8.290 nan 0.000 0.484 86 A N 0.965 123.779 122.820 -0.008 0.000 2.462 86 A HA 0.681 5.001 4.320 -0.001 0.000 0.243 86 A C -1.584 175.999 177.584 -0.002 0.000 1.076 86 A CA -0.734 51.303 52.037 -0.000 0.000 0.773 86 A CB -0.309 18.695 19.000 0.007 0.000 1.010 86 A HN 0.508 nan 8.150 nan 0.000 0.493 87 P HA 0.323 nan 4.420 nan 0.000 0.272 87 P C -0.915 176.389 177.300 0.006 0.000 1.223 87 P CA -0.153 62.952 63.100 0.009 0.000 0.784 87 P CB 0.832 32.552 31.700 0.033 0.000 0.923 88 V N 3.590 123.501 119.914 -0.006 0.000 2.407 88 V HA 0.243 4.363 4.120 -0.001 0.000 0.291 88 V C 0.060 176.132 176.094 -0.037 0.000 1.018 88 V CA -0.496 61.795 62.300 -0.015 0.000 0.842 88 V CB 1.214 33.027 31.823 -0.017 0.000 0.996 88 V HN 0.350 nan 8.190 nan 0.000 0.426 89 I N 4.125 124.659 120.570 -0.060 0.000 2.377 89 I HA 0.467 4.637 4.170 -0.001 0.000 0.293 89 I C 0.078 176.071 176.117 -0.206 0.000 0.987 89 I CA -0.535 60.671 61.300 -0.156 0.000 1.185 89 I CB 1.705 39.578 38.000 -0.212 0.000 1.341 89 I HN 0.677 nan 8.210 nan 0.000 0.455 90 E N 5.693 125.753 120.200 -0.234 0.000 2.191 90 E HA 0.392 4.742 4.350 -0.001 0.000 0.263 90 E C -1.630 174.837 176.600 -0.222 0.000 0.881 90 E CA -0.585 55.719 56.400 -0.161 0.000 0.757 90 E CB 0.946 30.603 29.700 -0.070 0.000 1.147 90 E HN 0.382 nan 8.360 nan 0.000 0.414 91 Y N 3.295 123.606 120.300 0.018 0.000 2.310 91 Y HA 0.449 4.998 4.550 -0.001 0.000 0.326 91 Y C -0.022 175.864 175.900 -0.024 0.000 1.151 91 Y CA -0.405 57.702 58.100 0.012 0.000 1.195 91 Y CB 1.051 39.517 38.460 0.009 0.000 1.210 91 Y HN 0.403 nan 8.280 nan 0.000 0.483 92 L N 2.773 124.068 121.223 0.120 0.000 2.409 92 L HA 0.439 4.779 4.340 -0.001 0.000 0.262 92 L C -1.227 175.571 176.870 -0.120 0.000 0.992 92 L CA -1.108 53.723 54.840 -0.016 0.000 0.817 92 L CB 2.034 44.083 42.059 -0.016 0.000 1.350 92 L HN 0.478 nan 8.230 nan 0.000 0.411 93 D N 2.389 122.586 120.400 -0.339 0.000 2.316 93 D HA 0.400 5.039 4.640 -0.001 0.000 0.245 93 D C 0.069 176.084 176.300 -0.474 0.000 1.171 93 D CA -0.035 53.471 54.000 -0.824 0.000 0.856 93 D CB 1.823 41.730 40.800 -1.488 0.000 1.090 93 D HN 0.551 nan 8.370 nan 0.000 0.476 94 A N 2.435 125.163 122.820 -0.154 0.000 2.440 94 A HA 0.360 4.680 4.320 -0.001 0.000 0.251 94 A C 0.130 177.784 177.584 0.117 0.000 1.089 94 A CA -0.431 51.627 52.037 0.034 0.000 0.779 94 A CB 0.499 19.567 19.000 0.114 0.000 1.022 94 A HN 0.391 nan 8.150 nan 0.000 0.492 95 V N 2.797 122.752 119.914 0.067 0.000 2.394 95 V HA 0.561 4.680 4.120 -0.001 0.000 0.282 95 V C 0.340 176.487 176.094 0.088 0.000 1.031 95 V CA 0.200 62.556 62.300 0.092 0.000 0.881 95 V CB 0.902 32.749 31.823 0.040 0.000 0.982 95 V HN 1.149 nan 8.190 nan 0.000 0.451 96 E N 0.000 120.261 120.200 0.101 0.000 2.725 96 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 96 E CA 0.000 56.441 56.400 0.068 0.000 0.976 96 E CB 0.000 29.740 29.700 0.067 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440