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 1n6j_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQISRI LDQRNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSA DATA SEQUENCE NRLFQYASTD MDRVLLKYTE YSEPHESRTN TDILETLKRR GIG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 R N -0.319 120.181 120.500 0.000 0.000 2.139 3 R HA -0.047 4.293 4.340 -0.000 0.000 0.243 3 R C 0.967 177.267 176.300 0.000 0.000 1.145 3 R CA 1.290 57.390 56.100 0.000 0.000 0.976 3 R CB -0.365 29.935 30.300 0.000 0.000 0.866 3 R HN 0.551 nan 8.270 nan 0.000 0.449 4 K N 0.751 121.151 120.400 0.001 0.000 2.469 4 K HA 0.208 4.528 4.320 -0.000 0.000 0.254 4 K C -0.995 175.605 176.600 0.001 0.000 0.939 4 K CA -0.681 55.606 56.287 0.001 0.000 0.812 4 K CB 2.038 34.539 32.500 0.001 0.000 1.301 4 K HN -0.208 nan 8.250 nan 0.000 0.433 5 K N 5.215 125.616 120.400 0.001 0.000 2.322 5 K HA 0.201 4.521 4.320 -0.000 0.000 0.283 5 K C -0.207 176.394 176.600 0.001 0.000 1.042 5 K CA -0.461 55.827 56.287 0.000 0.000 0.958 5 K CB 0.265 32.765 32.500 -0.000 0.000 0.984 5 K HN 0.575 nan 8.250 nan 0.000 0.473 6 I N 0.952 121.523 120.570 0.002 0.000 2.460 6 I HA 0.289 4.459 4.170 -0.000 0.000 0.298 6 I C -0.322 175.796 176.117 0.003 0.000 0.989 6 I CA -1.125 60.177 61.300 0.003 0.000 1.173 6 I CB 1.749 39.751 38.000 0.004 0.000 1.338 6 I HN 0.446 nan 8.210 nan 0.000 0.456 7 Q N 4.608 124.410 119.800 0.003 0.000 2.368 7 Q HA 0.373 4.713 4.340 -0.000 0.000 0.237 7 Q C -0.291 175.712 176.000 0.005 0.000 0.987 7 Q CA -0.472 55.333 55.803 0.003 0.000 0.896 7 Q CB 1.657 30.397 28.738 0.003 0.000 1.241 7 Q HN 0.570 nan 8.270 nan 0.000 0.485 8 I N 2.299 122.871 120.570 0.005 0.000 2.241 8 I HA 0.131 4.301 4.170 -0.000 0.000 0.294 8 I C -0.049 176.073 176.117 0.008 0.000 1.145 8 I CA 0.178 61.482 61.300 0.006 0.000 1.261 8 I CB -1.455 36.548 38.000 0.005 0.000 1.475 8 I HN 0.470 nan 8.210 nan 0.000 0.533 9 S N 4.932 120.637 115.700 0.009 0.000 2.565 9 S HA 0.526 4.996 4.470 -0.000 0.000 0.269 9 S C -0.352 174.254 174.600 0.010 0.000 1.153 9 S CA -1.176 57.029 58.200 0.009 0.000 0.835 9 S CB 2.038 65.241 63.200 0.006 0.000 1.122 9 S HN 0.571 nan 8.310 nan 0.000 0.462 10 R N 0.824 121.330 120.500 0.010 0.000 2.481 10 R HA 0.075 4.415 4.340 -0.000 0.000 0.291 10 R C -0.500 175.805 176.300 0.009 0.000 0.934 10 R CA 0.200 56.306 56.100 0.010 0.000 1.116 10 R CB -0.258 30.045 30.300 0.006 0.000 0.895 10 R HN 0.665 nan 8.270 nan 0.000 0.410 11 I N 7.027 127.604 120.570 0.012 0.000 2.452 11 I HA -0.111 4.059 4.170 -0.000 0.000 0.287 11 I C 1.438 177.559 176.117 0.006 0.000 1.079 11 I CA -0.064 61.243 61.300 0.011 0.000 1.387 11 I CB 0.882 38.892 38.000 0.017 0.000 1.404 11 I HN 0.738 nan 8.210 nan 0.000 0.522 12 L N 4.032 125.258 121.223 0.005 0.000 2.027 12 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 12 L C 0.915 177.786 176.870 0.002 0.000 1.074 12 L CA 0.968 55.810 54.840 0.002 0.000 0.745 12 L CB -0.367 41.693 42.059 0.002 0.000 0.898 12 L HN 0.636 nan 8.230 nan 0.000 0.433 13 D N 0.002 120.405 120.400 0.004 0.000 2.358 13 D HA -0.058 4.581 4.640 -0.000 0.000 0.258 13 D C 1.133 177.436 176.300 0.004 0.000 1.223 13 D CA 0.224 54.227 54.000 0.004 0.000 0.886 13 D CB 1.024 41.827 40.800 0.006 0.000 1.120 13 D HN 0.068 nan 8.370 nan 0.000 0.482 14 Q N 3.730 123.530 119.800 0.001 0.000 2.112 14 Q HA -0.272 4.067 4.340 -0.000 0.000 0.206 14 Q C 1.540 177.543 176.000 0.004 0.000 0.987 14 Q CA 1.450 57.252 55.803 -0.002 0.000 0.858 14 Q CB 0.201 28.936 28.738 -0.004 0.000 0.905 14 Q HN 0.528 nan 8.270 nan 0.000 0.420 15 R N -0.083 120.422 120.500 0.008 0.000 2.066 15 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 15 R C 2.066 178.378 176.300 0.019 0.000 1.131 15 R CA 1.483 57.590 56.100 0.013 0.000 0.955 15 R CB -0.236 30.070 30.300 0.011 0.000 0.851 15 R HN 0.327 nan 8.270 nan 0.000 0.432 16 N N 0.576 119.286 118.700 0.016 0.000 2.244 16 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 16 N C 1.653 177.181 175.510 0.030 0.000 1.016 16 N CA 0.908 53.971 53.050 0.020 0.000 0.866 16 N CB -0.190 38.306 38.487 0.015 0.000 0.980 16 N HN 0.211 nan 8.380 nan 0.000 0.430 17 R N 0.803 121.319 120.500 0.027 0.000 2.075 17 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 17 R C 2.022 178.361 176.300 0.064 0.000 1.126 17 R CA 1.340 57.461 56.100 0.035 0.000 0.963 17 R CB -0.003 30.303 30.300 0.010 0.000 0.858 17 R HN 0.073 nan 8.270 nan 0.000 0.435 18 Q N 0.046 119.875 119.800 0.047 0.000 2.167 18 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 18 Q C 1.770 177.844 176.000 0.124 0.000 0.970 18 Q CA 1.545 57.394 55.803 0.077 0.000 0.855 18 Q CB -0.018 28.744 28.738 0.040 0.000 0.911 18 Q HN 0.227 nan 8.270 nan 0.000 0.438 19 V N -0.167 119.793 119.914 0.076 0.000 2.323 19 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 19 V C 2.081 178.208 176.094 0.054 0.000 1.041 19 V CA 2.092 64.426 62.300 0.057 0.000 1.025 19 V CB -0.743 31.099 31.823 0.032 0.000 0.656 19 V HN 0.430 nan 8.190 nan 0.000 0.451 20 T N 0.231 114.821 114.554 0.060 0.000 2.788 20 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 20 T C 1.657 176.387 174.700 0.050 0.000 1.044 20 T CA 1.881 64.008 62.100 0.045 0.000 1.139 20 T CB -0.384 68.512 68.868 0.046 0.000 0.867 20 T HN 0.445 nan 8.240 nan 0.000 0.454 21 F N 2.138 122.057 119.950 -0.052 0.000 2.069 21 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 21 F C 2.488 178.226 175.800 -0.103 0.000 1.113 21 F CA 1.532 59.478 58.000 -0.091 0.000 1.214 21 F CB -0.950 37.979 39.000 -0.118 0.000 0.978 21 F HN 0.038 nan 8.300 nan 0.000 0.474 22 T N 1.312 115.816 114.554 -0.083 0.000 2.720 22 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 22 T C 1.868 176.479 174.700 -0.147 0.000 1.037 22 T CA 2.075 64.081 62.100 -0.157 0.000 1.144 22 T CB -0.363 68.511 68.868 0.011 0.000 0.864 22 T HN 0.477 nan 8.240 nan 0.000 0.444 23 K N 0.929 121.282 120.400 -0.078 0.000 2.116 23 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 23 K C 2.343 178.922 176.600 -0.034 0.000 1.052 23 K CA 0.820 57.089 56.287 -0.029 0.000 0.952 23 K CB -0.144 32.348 32.500 -0.013 0.000 0.729 23 K HN 0.114 nan 8.250 nan 0.000 0.446 24 R N 1.136 121.576 120.500 -0.100 0.000 2.148 24 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 24 R C 2.318 178.502 176.300 -0.194 0.000 1.088 24 R CA 1.305 57.336 56.100 -0.115 0.000 0.985 24 R CB -0.067 30.175 30.300 -0.096 0.000 0.880 24 R HN 0.274 nan 8.270 nan 0.000 0.451 25 K N 0.183 120.379 120.400 -0.339 0.000 2.057 25 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 25 K C 1.772 178.238 176.600 -0.224 0.000 1.049 25 K CA 1.352 57.390 56.287 -0.415 0.000 0.931 25 K CB -0.181 31.858 32.500 -0.767 0.000 0.714 25 K HN 0.048 nan 8.250 nan 0.000 0.440 26 F N 1.074 120.879 119.950 -0.241 0.000 2.146 26 F HA 0.037 4.564 4.527 -0.001 0.000 0.298 26 F C 1.942 177.652 175.800 -0.149 0.000 1.096 26 F CA 1.812 59.712 58.000 -0.166 0.000 1.275 26 F CB -0.728 38.196 39.000 -0.126 0.000 1.008 26 F HN 0.116 nan 8.300 nan 0.000 0.480 27 G N 0.548 109.271 108.800 -0.128 0.000 2.442 27 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 27 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 27 G C 1.593 176.338 174.900 -0.258 0.000 1.141 27 G CA 1.081 46.075 45.100 -0.176 0.000 0.763 27 G HN 0.429 nan 8.290 nan 0.000 0.554 28 L N 0.220 121.294 121.223 -0.250 0.000 2.072 28 L HA 0.191 4.531 4.340 -0.000 0.000 0.205 28 L C 2.877 179.539 176.870 -0.347 0.000 1.079 28 L CA 1.461 56.156 54.840 -0.242 0.000 0.752 28 L CB -0.323 41.618 42.059 -0.198 0.000 0.906 28 L HN 0.218 nan 8.230 nan 0.000 0.436 29 M N -0.764 118.565 119.600 -0.451 0.000 2.132 29 M HA -0.230 4.250 4.480 -0.000 0.000 0.263 29 M C 2.315 178.227 176.300 -0.647 0.000 1.065 29 M CA 1.837 56.742 55.300 -0.658 0.000 1.122 29 M CB -0.457 31.811 32.600 -0.553 0.000 1.365 29 M HN 0.210 nan 8.290 nan 0.000 0.411 30 K N 1.003 121.010 120.400 -0.656 0.000 2.032 30 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 30 K C 1.861 178.349 176.600 -0.186 0.000 1.048 30 K CA 1.554 57.569 56.287 -0.454 0.000 0.927 30 K CB 0.016 32.191 32.500 -0.541 0.000 0.712 30 K HN 0.217 nan 8.250 nan 0.000 0.441 31 K N -0.242 120.022 120.400 -0.227 0.000 2.211 31 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 31 K C 2.078 178.577 176.600 -0.168 0.000 1.050 31 K CA 0.931 57.123 56.287 -0.158 0.000 0.945 31 K CB -0.020 32.397 32.500 -0.138 0.000 0.732 31 K HN 0.245 nan 8.250 nan 0.000 0.451 32 A N 0.908 123.578 122.820 -0.250 0.000 1.898 32 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 32 A C 2.049 179.568 177.584 -0.108 0.000 1.181 32 A CA 1.226 53.131 52.037 -0.219 0.000 0.620 32 A CB -0.706 18.038 19.000 -0.427 0.000 0.819 32 A HN 0.462 nan 8.150 nan 0.000 0.442 33 Y N 1.138 121.277 120.300 -0.269 0.000 2.097 33 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 33 Y C 2.085 177.963 175.900 -0.036 0.000 1.152 33 Y CA 2.239 60.302 58.100 -0.062 0.000 1.136 33 Y CB -0.626 37.773 38.460 -0.101 0.000 0.975 33 Y HN 0.460 nan 8.280 nan 0.000 0.498 34 E N 0.091 119.975 120.200 -0.527 0.000 2.085 34 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 34 E C 2.104 178.517 176.600 -0.311 0.000 0.994 34 E CA 1.427 57.496 56.400 -0.552 0.000 0.801 34 E CB -0.428 29.112 29.700 -0.266 0.000 0.743 34 E HN 0.474 nan 8.360 nan 0.000 0.453 35 L N 1.351 122.462 121.223 -0.186 0.000 2.046 35 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 35 L C 2.435 179.250 176.870 -0.092 0.000 1.077 35 L CA 2.205 56.977 54.840 -0.113 0.000 0.747 35 L CB -0.638 41.379 42.059 -0.071 0.000 0.896 35 L HN 0.100 nan 8.230 nan 0.000 0.432 36 S N -1.996 113.661 115.700 -0.073 0.000 2.383 36 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 36 S C 1.873 176.434 174.600 -0.065 0.000 1.026 36 S CA 1.336 59.520 58.200 -0.026 0.000 0.981 36 S CB -1.039 62.195 63.200 0.058 0.000 0.818 36 S HN 0.243 nan 8.310 nan 0.000 0.472 37 V N 1.991 121.813 119.914 -0.153 0.000 2.302 37 V HA 0.011 4.131 4.120 -0.000 0.000 0.243 37 V C 2.591 178.616 176.094 -0.115 0.000 1.036 37 V CA 1.497 63.710 62.300 -0.145 0.000 1.020 37 V CB -0.851 30.817 31.823 -0.258 0.000 0.657 37 V HN 0.418 nan 8.190 nan 0.000 0.453 38 L N -0.449 120.689 121.223 -0.142 0.000 2.042 38 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 38 L C 2.014 178.848 176.870 -0.061 0.000 1.076 38 L CA 1.467 56.249 54.840 -0.096 0.000 0.749 38 L CB -0.475 41.524 42.059 -0.101 0.000 0.893 38 L HN 0.411 nan 8.230 nan 0.000 0.432 39 C N -1.278 117.988 119.300 -0.056 0.000 3.104 39 C HA 0.219 4.679 4.460 -0.000 0.000 0.284 39 C C 0.649 175.625 174.990 -0.023 0.000 1.326 39 C CA -0.871 58.127 59.018 -0.034 0.000 1.725 39 C CB -0.966 26.756 27.740 -0.029 0.000 2.156 39 C HN 0.596 nan 8.230 nan 0.000 0.638 40 D N 0.987 121.372 120.400 -0.026 0.000 2.812 40 D HA -0.168 4.472 4.640 -0.000 0.000 0.237 40 D C -0.073 176.225 176.300 -0.004 0.000 1.162 40 D CA 0.845 54.838 54.000 -0.013 0.000 0.740 40 D CB -1.188 39.607 40.800 -0.009 0.000 1.000 40 D HN 0.706 nan 8.370 nan 0.000 0.416 41 C N -0.146 119.153 119.300 -0.002 0.000 2.848 41 C HA 0.850 5.310 4.460 -0.000 0.000 0.317 41 C C 0.159 175.157 174.990 0.014 0.000 1.260 41 C CA -1.158 57.864 59.018 0.007 0.000 1.656 41 C CB 1.850 29.593 27.740 0.006 0.000 2.174 41 C HN 0.465 nan 8.230 nan 0.000 0.479 42 E N 0.456 120.665 120.200 0.014 0.000 2.151 42 E HA 0.743 5.093 4.350 -0.000 0.000 0.275 42 E C -1.232 175.377 176.600 0.015 0.000 0.936 42 E CA -0.355 56.052 56.400 0.011 0.000 0.777 42 E CB 0.962 30.665 29.700 0.006 0.000 1.108 42 E HN 0.638 nan 8.360 nan 0.000 0.401 43 I N 2.623 123.210 120.570 0.028 0.000 2.608 43 I HA 0.600 4.770 4.170 -0.000 0.000 0.295 43 I C -0.632 175.491 176.117 0.010 0.000 1.049 43 I CA -0.899 60.439 61.300 0.063 0.000 1.063 43 I CB 2.096 40.205 38.000 0.181 0.000 1.248 43 I HN 0.487 nan 8.210 nan 0.000 0.424 44 A N 5.845 128.674 122.820 0.015 0.000 2.371 44 A HA 0.873 5.193 4.320 -0.000 0.000 0.311 44 A C -1.606 176.010 177.584 0.053 0.000 1.068 44 A CA -0.469 51.553 52.037 -0.026 0.000 0.744 44 A CB 1.748 20.703 19.000 -0.074 0.000 1.239 44 A HN 0.568 nan 8.150 nan 0.000 0.435 45 L N 2.831 124.117 121.223 0.106 0.000 2.409 45 L HA 0.729 5.068 4.340 -0.000 0.000 0.272 45 L C -1.353 175.533 176.870 0.026 0.000 0.980 45 L CA -0.207 54.690 54.840 0.096 0.000 0.826 45 L CB 1.321 43.489 42.059 0.182 0.000 1.268 45 L HN 0.616 nan 8.230 nan 0.000 0.407 46 I N 6.401 126.951 120.570 -0.033 0.000 2.418 46 I HA 0.479 4.649 4.170 -0.000 0.000 0.287 46 I C -0.823 175.213 176.117 -0.135 0.000 1.008 46 I CA -0.430 60.796 61.300 -0.123 0.000 1.104 46 I CB 1.711 39.618 38.000 -0.156 0.000 1.264 46 I HN 0.482 nan 8.210 nan 0.000 0.438 47 I N 6.007 126.481 120.570 -0.160 0.000 2.466 47 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 47 I C -1.108 174.970 176.117 -0.065 0.000 1.026 47 I CA -0.455 60.827 61.300 -0.030 0.000 1.078 47 I CB 1.903 39.962 38.000 0.098 0.000 1.249 47 I HN 0.340 nan 8.210 nan 0.000 0.429 48 F N 5.051 125.131 119.950 0.216 0.000 2.426 48 F HA 0.326 4.852 4.527 -0.000 0.000 0.348 48 F C 0.592 176.481 175.800 0.148 0.000 1.124 48 F CA -0.834 57.288 58.000 0.202 0.000 1.008 48 F CB 1.274 40.337 39.000 0.105 0.000 1.139 48 F HN 0.534 nan 8.300 nan 0.000 0.452 49 N N 0.248 119.130 118.700 0.303 0.000 2.366 49 N HA 0.047 4.786 4.740 -0.000 0.000 0.277 49 N C 1.034 176.545 175.510 0.002 0.000 1.275 49 N CA -0.010 53.010 53.050 -0.050 0.000 0.964 49 N CB 0.157 38.392 38.487 -0.420 0.000 1.167 49 N HN 0.491 nan 8.380 nan 0.000 0.568 50 S N -2.205 113.433 115.700 -0.104 0.000 2.419 50 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 50 S C 1.436 176.024 174.600 -0.019 0.000 1.019 50 S CA 0.720 58.889 58.200 -0.051 0.000 0.982 50 S CB -0.804 62.350 63.200 -0.078 0.000 0.789 50 S HN 0.819 nan 8.310 nan 0.000 0.490 51 A N 0.840 123.654 122.820 -0.008 0.000 2.370 51 A HA 0.426 4.746 4.320 -0.000 0.000 0.238 51 A C 0.794 178.408 177.584 0.050 0.000 1.289 51 A CA -0.080 51.966 52.037 0.015 0.000 0.885 51 A CB -0.723 18.287 19.000 0.016 0.000 0.961 51 A HN 0.410 nan 8.150 nan 0.000 0.499 52 N N -0.924 117.826 118.700 0.083 0.000 2.741 52 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 52 N C 0.070 175.709 175.510 0.215 0.000 1.112 52 N CA 1.185 54.308 53.050 0.122 0.000 0.750 52 N CB -1.325 37.171 38.487 0.015 0.000 1.119 52 N HN 0.767 nan 8.380 nan 0.000 0.561 53 R N 0.471 121.109 120.500 0.229 0.000 2.357 53 R HA 0.399 4.739 4.340 -0.000 0.000 0.296 53 R C -0.325 176.093 176.300 0.198 0.000 1.052 53 R CA -0.602 55.586 56.100 0.147 0.000 0.988 53 R CB 0.442 30.803 30.300 0.101 0.000 1.025 53 R HN 0.174 nan 8.270 nan 0.000 0.469 54 L N 5.256 126.459 121.223 -0.033 0.000 2.264 54 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 54 L C -1.650 175.010 176.870 -0.351 0.000 1.044 54 L CA 0.166 54.927 54.840 -0.131 0.000 0.807 54 L CB 0.721 42.727 42.059 -0.087 0.000 1.192 54 L HN 0.481 nan 8.230 nan 0.000 0.425 55 F N 3.931 123.828 119.950 -0.089 0.000 2.507 55 F HA 0.642 5.169 4.527 0.001 0.000 0.325 55 F C 0.017 175.771 175.800 -0.077 0.000 1.116 55 F CA -0.496 57.492 58.000 -0.020 0.000 0.930 55 F CB 1.749 40.791 39.000 0.071 0.000 1.146 55 F HN 0.601 nan 8.300 nan 0.000 0.447 56 Q N 2.283 122.146 119.800 0.105 0.000 2.456 56 Q HA 0.684 5.024 4.340 -0.000 0.000 0.283 56 Q C -2.155 173.918 176.000 0.121 0.000 1.084 56 Q CA -1.152 54.686 55.803 0.058 0.000 0.801 56 Q CB 3.348 32.069 28.738 -0.028 0.000 1.434 56 Q HN 0.701 nan 8.270 nan 0.000 0.419 57 Y N 0.138 120.425 120.300 -0.021 0.000 2.513 57 Y HA 0.765 5.316 4.550 0.000 0.000 0.340 57 Y C -2.194 173.692 175.900 -0.022 0.000 1.055 57 Y CA -0.505 57.584 58.100 -0.018 0.000 1.020 57 Y CB 2.289 40.732 38.460 -0.028 0.000 1.301 57 Y HN 1.005 nan 8.280 nan 0.000 0.453 58 A N 3.038 125.214 122.820 -1.074 0.000 2.427 58 A HA 0.487 4.806 4.320 -0.000 0.000 0.298 58 A C 0.385 177.367 177.584 -1.004 0.000 1.036 58 A CA -0.167 51.358 52.037 -0.853 0.000 0.701 58 A CB 0.956 19.742 19.000 -0.356 0.000 1.250 58 A HN 1.219 nan 8.150 nan 0.000 0.412 59 S N 1.641 116.919 115.700 -0.703 0.000 2.370 59 S HA -0.197 4.272 4.470 -0.000 0.000 0.226 59 S C 1.555 176.075 174.600 -0.134 0.000 1.033 59 S CA 2.491 60.554 58.200 -0.230 0.000 1.011 59 S CB -0.789 62.429 63.200 0.029 0.000 0.852 59 S HN 1.359 nan 8.310 nan 0.000 0.457 60 T N -1.028 113.447 114.554 -0.132 0.000 3.395 60 T HA 0.313 4.662 4.350 -0.000 0.000 0.230 60 T C -0.141 174.505 174.700 -0.090 0.000 0.958 60 T CA 0.568 62.624 62.100 -0.074 0.000 1.377 60 T CB -0.620 68.223 68.868 -0.040 0.000 1.124 60 T HN 0.438 nan 8.240 nan 0.000 0.425 61 D N -0.936 119.411 120.400 -0.089 0.000 2.966 61 D HA 0.397 5.037 4.640 -0.000 0.000 0.222 61 D C 0.595 176.848 176.300 -0.078 0.000 1.292 61 D CA -0.616 53.338 54.000 -0.076 0.000 0.907 61 D CB 1.748 42.523 40.800 -0.041 0.000 1.621 61 D HN 0.099 nan 8.370 nan 0.000 0.557 62 M N 2.792 122.340 119.600 -0.087 0.000 2.082 62 M HA -0.109 4.371 4.480 -0.000 0.000 0.258 62 M C 1.375 177.650 176.300 -0.041 0.000 1.069 62 M CA 1.882 57.136 55.300 -0.076 0.000 1.102 62 M CB -0.435 32.122 32.600 -0.072 0.000 1.336 62 M HN 0.623 nan 8.290 nan 0.000 0.404 63 D N -0.412 119.972 120.400 -0.027 0.000 2.116 63 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 63 D C 2.163 178.465 176.300 0.004 0.000 0.998 63 D CA 1.634 55.630 54.000 -0.007 0.000 0.836 63 D CB -0.266 40.531 40.800 -0.005 0.000 0.951 63 D HN 0.475 nan 8.370 nan 0.000 0.449 64 R N 0.120 120.618 120.500 -0.003 0.000 2.080 64 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 64 R C 2.478 178.789 176.300 0.019 0.000 1.137 64 R CA 1.650 57.755 56.100 0.008 0.000 0.943 64 R CB -0.309 29.989 30.300 -0.003 0.000 0.846 64 R HN 0.076 nan 8.270 nan 0.000 0.431 65 V N 1.452 121.365 119.914 -0.001 0.000 2.295 65 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 65 V C 2.404 178.524 176.094 0.044 0.000 1.049 65 V CA 1.706 64.011 62.300 0.008 0.000 1.024 65 V CB -0.422 31.381 31.823 -0.034 0.000 0.648 65 V HN 0.355 nan 8.190 nan 0.000 0.447 66 L N -0.962 120.277 121.223 0.027 0.000 2.093 66 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 66 L C 2.429 179.375 176.870 0.126 0.000 1.085 66 L CA 1.232 56.109 54.840 0.061 0.000 0.755 66 L CB -0.498 41.570 42.059 0.015 0.000 0.904 66 L HN 0.306 nan 8.230 nan 0.000 0.435 67 L N 0.145 121.421 121.223 0.089 0.000 2.017 67 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 67 L C 2.780 179.726 176.870 0.127 0.000 1.073 67 L CA 1.505 56.401 54.840 0.093 0.000 0.745 67 L CB -0.383 41.713 42.059 0.061 0.000 0.894 67 L HN 0.262 nan 8.230 nan 0.000 0.432 68 K N -0.809 119.671 120.400 0.133 0.000 2.097 68 K HA -0.273 4.047 4.320 -0.000 0.000 0.206 68 K C 2.243 178.999 176.600 0.259 0.000 1.049 68 K CA 1.591 57.987 56.287 0.182 0.000 0.933 68 K CB -0.266 32.328 32.500 0.156 0.000 0.717 68 K HN 0.177 nan 8.250 nan 0.000 0.442 69 Y N 1.822 122.163 120.300 0.069 0.000 2.165 69 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 69 Y C 2.317 178.301 175.900 0.139 0.000 1.155 69 Y CA 2.378 60.501 58.100 0.037 0.000 1.164 69 Y CB -0.587 37.865 38.460 -0.013 0.000 0.978 69 Y HN 0.278 nan 8.280 nan 0.000 0.513 70 T N -2.499 112.184 114.554 0.215 0.000 2.977 70 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 70 T C 1.407 176.145 174.700 0.064 0.000 1.105 70 T CA 1.601 63.773 62.100 0.121 0.000 1.116 70 T CB -0.399 68.542 68.868 0.123 0.000 0.878 70 T HN 0.540 nan 8.240 nan 0.000 0.509 71 E N -0.232 120.038 120.200 0.116 0.000 2.285 71 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 71 E C -0.449 176.118 176.600 -0.055 0.000 0.997 71 E CA 0.273 56.695 56.400 0.037 0.000 0.845 71 E CB 0.015 29.731 29.700 0.026 0.000 0.782 71 E HN 0.613 nan 8.360 nan 0.000 0.491 72 Y N 0.487 120.686 120.300 -0.168 0.000 2.304 72 Y HA 0.026 4.576 4.550 0.000 0.000 0.328 72 Y C 1.595 177.383 175.900 -0.188 0.000 1.123 72 Y CA -0.647 57.342 58.100 -0.184 0.000 1.218 72 Y CB 1.345 39.657 38.460 -0.246 0.000 1.207 72 Y HN -0.087 nan 8.280 nan 0.000 0.495 73 S N 0.494 116.189 115.700 -0.009 0.000 2.425 73 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 73 S C 0.073 174.670 174.600 -0.004 0.000 1.024 73 S CA 0.623 58.812 58.200 -0.018 0.000 0.951 73 S CB -0.200 62.987 63.200 -0.021 0.000 0.796 73 S HN 0.787 nan 8.310 nan 0.000 0.498 74 E N 0.546 120.763 120.200 0.028 0.000 2.401 74 E HA 0.537 4.887 4.350 -0.000 0.000 0.280 74 E C -3.307 173.337 176.600 0.074 0.000 1.039 74 E CA -1.956 54.464 56.400 0.033 0.000 0.814 74 E CB 0.696 30.418 29.700 0.038 0.000 1.275 74 E HN 0.096 nan 8.360 nan 0.000 0.448 75 P HA 0.117 nan 4.420 nan 0.000 0.278 75 P C -0.131 177.243 177.300 0.123 0.000 1.258 75 P CA -0.393 62.756 63.100 0.081 0.000 0.811 75 P CB 1.176 32.918 31.700 0.070 0.000 1.063 76 H N 0.125 119.222 119.070 0.045 0.000 2.470 76 H HA 0.081 4.636 4.556 -0.000 0.000 0.289 76 H C -0.018 175.327 175.328 0.029 0.000 1.033 76 H CA 0.642 56.715 56.048 0.041 0.000 1.331 76 H CB 0.835 30.623 29.762 0.043 0.000 1.414 76 H HN 0.553 nan 8.280 nan 0.000 0.545 77 E N 0.565 120.748 120.200 -0.028 0.000 2.304 77 E HA 0.237 4.586 4.350 -0.000 0.000 0.277 77 E C -1.721 174.876 176.600 -0.005 0.000 0.898 77 E CA -0.545 55.809 56.400 -0.077 0.000 0.764 77 E CB 2.125 31.783 29.700 -0.070 0.000 1.216 77 E HN 0.067 nan 8.360 nan 0.000 0.419 78 S N 3.484 119.178 115.700 -0.010 0.000 2.647 78 S HA 0.667 5.137 4.470 -0.000 0.000 0.300 78 S C -1.165 173.439 174.600 0.007 0.000 1.129 78 S CA -0.676 57.534 58.200 0.016 0.000 1.029 78 S CB 1.013 64.230 63.200 0.028 0.000 1.007 78 S HN 0.527 nan 8.310 nan 0.000 0.484 79 R N 1.556 122.063 120.500 0.012 0.000 2.854 79 R HA 0.810 5.150 4.340 -0.000 0.000 0.271 79 R C -0.674 175.634 176.300 0.013 0.000 0.994 79 R CA -0.348 55.756 56.100 0.007 0.000 0.945 79 R CB 2.101 32.403 30.300 0.003 0.000 1.194 79 R HN 0.625 nan 8.270 nan 0.000 0.476 80 T N 0.018 114.579 114.554 0.011 0.000 2.841 80 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 80 T C 0.426 175.133 174.700 0.012 0.000 1.166 80 T CA -0.646 61.463 62.100 0.015 0.000 1.007 80 T CB 1.202 70.080 68.868 0.017 0.000 1.253 80 T HN 0.538 nan 8.240 nan 0.000 0.511 81 N N 0.741 119.449 118.700 0.014 0.000 2.060 81 N HA -0.114 4.625 4.740 -0.000 0.000 0.195 81 N C 1.846 177.361 175.510 0.008 0.000 1.028 81 N CA 2.238 55.295 53.050 0.012 0.000 0.861 81 N CB -0.771 37.725 38.487 0.015 0.000 1.029 81 N HN 0.637 nan 8.380 nan 0.000 0.428 82 T N 1.522 116.082 114.554 0.009 0.000 2.635 82 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 82 T C 1.160 175.863 174.700 0.004 0.000 1.040 82 T CA 1.584 63.688 62.100 0.007 0.000 1.156 82 T CB -0.446 68.426 68.868 0.007 0.000 0.863 82 T HN 0.308 nan 8.240 nan 0.000 0.430 83 D N 0.855 121.257 120.400 0.004 0.000 2.123 83 D HA -0.043 4.597 4.640 -0.000 0.000 0.196 83 D C 2.144 178.444 176.300 -0.000 0.000 0.992 83 D CA 0.948 54.949 54.000 0.001 0.000 0.833 83 D CB -0.307 40.493 40.800 -0.000 0.000 0.954 83 D HN 0.387 nan 8.370 nan 0.000 0.455 84 I N 0.679 121.249 120.570 0.001 0.000 2.252 84 I HA -0.193 3.976 4.170 -0.000 0.000 0.245 84 I C 2.626 178.743 176.117 -0.000 0.000 1.102 84 I CA 0.417 61.716 61.300 -0.000 0.000 1.385 84 I CB -0.104 37.896 38.000 0.000 0.000 1.064 84 I HN -0.037 nan 8.210 nan 0.000 0.414 85 L N 0.623 121.847 121.223 0.002 0.000 2.012 85 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 85 L C 2.718 179.589 176.870 0.001 0.000 1.073 85 L CA 1.625 56.466 54.840 0.002 0.000 0.748 85 L CB -0.361 41.700 42.059 0.003 0.000 0.891 85 L HN 0.297 nan 8.230 nan 0.000 0.431 86 E N -1.051 119.149 120.200 0.000 0.000 2.077 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 86 E C 1.976 178.575 176.600 -0.001 0.000 0.989 86 E CA 1.778 58.177 56.400 -0.000 0.000 0.800 86 E CB -0.321 29.379 29.700 -0.000 0.000 0.746 86 E HN 0.498 nan 8.360 nan 0.000 0.452 87 T N 2.009 116.562 114.554 -0.002 0.000 2.788 87 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 87 T C 2.031 176.730 174.700 -0.003 0.000 1.044 87 T CA 0.763 62.861 62.100 -0.003 0.000 1.139 87 T CB -0.097 68.769 68.868 -0.004 0.000 0.867 87 T HN 0.084 nan 8.240 nan 0.000 0.454 88 L N 0.236 121.458 121.223 -0.002 0.000 2.068 88 L HA -0.014 4.325 4.340 -0.000 0.000 0.204 88 L C 2.760 179.629 176.870 -0.002 0.000 1.076 88 L CA 0.928 55.767 54.840 -0.002 0.000 0.753 88 L CB -0.401 41.657 42.059 -0.002 0.000 0.910 88 L HN 0.061 nan 8.230 nan 0.000 0.439 89 K N 0.286 120.685 120.400 -0.001 0.000 2.063 89 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 89 K C 2.127 178.727 176.600 -0.001 0.000 1.048 89 K CA 1.291 57.578 56.287 -0.001 0.000 0.928 89 K CB -0.366 32.134 32.500 -0.000 0.000 0.713 89 K HN 0.239 nan 8.250 nan 0.000 0.442 90 R N 0.919 121.418 120.500 -0.001 0.000 2.080 90 R HA -0.081 4.259 4.340 -0.000 0.000 0.236 90 R C 2.381 178.680 176.300 -0.002 0.000 1.137 90 R CA 1.559 57.658 56.100 -0.001 0.000 0.943 90 R CB -0.082 30.216 30.300 -0.002 0.000 0.846 90 R HN 0.136 nan 8.270 nan 0.000 0.431 91 R N -0.730 119.769 120.500 -0.002 0.000 2.249 91 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 91 R C 2.180 178.479 176.300 -0.002 0.000 1.121 91 R CA 0.951 57.050 56.100 -0.002 0.000 0.997 91 R CB -0.324 29.975 30.300 -0.003 0.000 0.867 91 R HN 0.376 nan 8.270 nan 0.000 0.465 92 G N 0.971 109.770 108.800 -0.002 0.000 2.432 92 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 92 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 92 G C 1.120 176.019 174.900 -0.001 0.000 1.135 92 G CA 0.679 45.778 45.100 -0.001 0.000 0.767 92 G HN 0.078 nan 8.290 nan 0.000 0.550 93 I N 0.349 120.918 120.570 -0.001 0.000 2.558 93 I HA 0.462 4.631 4.170 -0.000 0.000 0.229 93 I C 1.503 177.620 176.117 -0.001 0.000 1.060 93 I CA 1.734 63.033 61.300 -0.001 0.000 1.396 93 I CB -0.678 37.322 38.000 -0.001 0.000 1.207 93 I HN 0.339 nan 8.210 nan 0.000 0.423 94 G N 0.000 108.799 108.800 -0.001 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925