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 2ftr_1_A DATA FIRST_RESID 4 DATA SEQUENCE ENXXVKLIAL YEQPEDKQAF DEHYFNTHAP LTRKIPGLRD XKVTRIVGSP DATA SEQUENCE XGESKFYLXC EXYYDDHESL QQAXRTDEGK ASGKDAXKFA GKLLTLXIGE DATA SEQUENCE EXD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.619 176.600 0.031 0.000 1.382 4 E CA 0.000 56.423 56.400 0.038 0.000 0.976 4 E CB 0.000 nan 29.700 nan 0.000 0.812 9 K N 3.854 124.176 120.400 -0.131 0.000 2.464 9 K HA 0.864 5.184 4.320 0.001 0.000 0.253 9 K C -1.612 174.929 176.600 -0.097 0.000 0.933 9 K CA -0.938 55.206 56.287 -0.238 0.000 0.801 9 K CB 3.080 35.140 32.500 -0.733 0.000 1.271 9 K HN 0.453 nan 8.250 nan 0.000 0.430 10 L N 3.331 124.548 121.223 -0.011 0.000 2.305 10 L HA 0.459 4.799 4.340 0.001 0.000 0.281 10 L C -1.153 175.701 176.870 -0.027 0.000 1.085 10 L CA -0.292 54.556 54.840 0.013 0.000 0.813 10 L CB 0.671 42.784 42.059 0.091 0.000 1.157 10 L HN 0.688 nan 8.230 nan 0.000 0.436 11 I N 5.206 125.754 120.570 -0.036 0.000 2.389 11 I HA 0.575 4.745 4.170 0.001 0.000 0.288 11 I C -0.209 175.883 176.117 -0.042 0.000 0.999 11 I CA -0.471 60.803 61.300 -0.044 0.000 1.129 11 I CB 1.740 39.697 38.000 -0.072 0.000 1.288 11 I HN 0.745 nan 8.210 nan 0.000 0.444 12 A N 7.060 129.873 122.820 -0.012 0.000 2.271 12 A HA 0.775 5.095 4.320 0.001 0.000 0.317 12 A C -1.113 176.389 177.584 -0.136 0.000 1.245 12 A CA -0.427 51.554 52.037 -0.094 0.000 0.857 12 A CB 0.913 19.938 19.000 0.041 0.000 1.175 12 A HN 0.592 nan 8.150 nan 0.000 0.512 13 L N 3.198 124.262 121.223 -0.264 0.000 2.349 13 L HA 0.662 5.002 4.340 0.001 0.000 0.278 13 L C -1.675 175.095 176.870 -0.166 0.000 0.996 13 L CA -0.378 54.351 54.840 -0.185 0.000 0.825 13 L CB 0.952 42.822 42.059 -0.316 0.000 1.243 13 L HN 0.602 nan 8.230 nan 0.000 0.412 14 Y N 2.862 123.252 120.300 0.150 0.000 2.352 14 Y HA 0.487 5.037 4.550 0.000 0.000 0.339 14 Y C 0.517 176.557 175.900 0.234 0.000 0.992 14 Y CA -0.584 57.620 58.100 0.173 0.000 1.100 14 Y CB 1.360 39.931 38.460 0.185 0.000 1.192 14 Y HN 0.588 nan 8.280 nan 0.000 0.458 15 E N 1.513 121.874 120.200 0.268 0.000 2.376 15 E HA 0.102 4.452 4.350 0.001 0.000 0.254 15 E C -0.475 176.088 176.600 -0.063 0.000 1.213 15 E CA -0.807 55.627 56.400 0.057 0.000 0.945 15 E CB 0.462 30.116 29.700 -0.076 0.000 1.057 15 E HN 0.435 nan 8.360 nan 0.000 0.479 16 Q N 2.222 121.934 119.800 -0.148 0.000 2.255 16 Q HA 0.087 4.427 4.340 0.001 0.000 0.280 16 Q C -2.009 173.786 176.000 -0.342 0.000 1.068 16 Q CA -0.988 54.651 55.803 -0.273 0.000 0.911 16 Q CB 0.022 28.643 28.738 -0.195 0.000 1.157 16 Q HN 0.294 nan 8.270 nan 0.000 0.380 17 P HA 0.087 nan 4.420 nan 0.000 0.276 17 P C 0.191 177.346 177.300 -0.242 0.000 1.244 17 P CA -0.159 62.719 63.100 -0.370 0.000 0.801 17 P CB 1.025 32.438 31.700 -0.479 0.000 1.006 18 E N -0.667 119.459 120.200 -0.122 0.000 2.107 18 E HA -0.089 4.261 4.350 0.001 0.000 0.191 18 E C 0.498 177.063 176.600 -0.059 0.000 0.982 18 E CA 1.287 57.639 56.400 -0.081 0.000 0.809 18 E CB -0.404 29.271 29.700 -0.043 0.000 0.756 18 E HN 0.618 nan 8.360 nan 0.000 0.459 19 D N -0.516 119.867 120.400 -0.028 0.000 2.446 19 D HA 0.223 4.863 4.640 0.001 0.000 0.251 19 D C 0.370 176.691 176.300 0.036 0.000 1.137 19 D CA -0.255 53.752 54.000 0.012 0.000 0.890 19 D CB 0.699 41.528 40.800 0.049 0.000 1.071 19 D HN -0.040 nan 8.370 nan 0.000 0.528 20 K N 1.653 122.042 120.400 -0.019 0.000 2.147 20 K HA -0.164 4.156 4.320 0.001 0.000 0.205 20 K C 1.723 178.430 176.600 0.179 0.000 1.049 20 K CA 0.885 57.170 56.287 -0.002 0.000 0.936 20 K CB 0.277 32.746 32.500 -0.051 0.000 0.722 20 K HN 0.453 nan 8.250 nan 0.000 0.446 21 Q N 0.655 120.538 119.800 0.138 0.000 2.050 21 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 21 Q C 2.052 178.161 176.000 0.182 0.000 0.980 21 Q CA 1.622 57.516 55.803 0.152 0.000 0.840 21 Q CB -0.106 28.692 28.738 0.100 0.000 0.898 21 Q HN 0.331 nan 8.270 nan 0.000 0.424 22 A N 0.218 123.141 122.820 0.171 0.000 1.898 22 A HA -0.176 4.144 4.320 0.001 0.000 0.216 22 A C 1.851 179.586 177.584 0.253 0.000 1.181 22 A CA 1.214 53.359 52.037 0.181 0.000 0.620 22 A CB -0.960 18.131 19.000 0.153 0.000 0.819 22 A HN 0.606 nan 8.150 nan 0.000 0.442 23 F N 1.292 121.340 119.950 0.164 0.000 2.075 23 F HA -0.205 4.323 4.527 0.001 0.000 0.297 23 F C 1.805 177.776 175.800 0.285 0.000 1.113 23 F CA 2.248 60.397 58.000 0.248 0.000 1.218 23 F CB -0.201 38.885 39.000 0.143 0.000 0.984 23 F HN 0.237 nan 8.300 nan 0.000 0.472 24 D N 0.207 120.939 120.400 0.554 0.000 2.117 24 D HA -0.198 4.442 4.640 0.001 0.000 0.197 24 D C 2.265 178.805 176.300 0.399 0.000 0.987 24 D CA 1.303 55.649 54.000 0.576 0.000 0.829 24 D CB -0.604 40.505 40.800 0.515 0.000 0.961 24 D HN 0.427 nan 8.370 nan 0.000 0.460 25 E N 0.556 120.900 120.200 0.240 0.000 2.033 25 E HA -0.266 4.084 4.350 0.001 0.000 0.199 25 E C 2.001 178.611 176.600 0.017 0.000 1.011 25 E CA 1.468 57.944 56.400 0.128 0.000 0.815 25 E CB -0.321 29.438 29.700 0.099 0.000 0.755 25 E HN 0.452 nan 8.360 nan 0.000 0.451 26 H N -1.374 117.601 119.070 -0.159 0.000 2.357 26 H HA -0.132 4.425 4.556 0.001 0.000 0.301 26 H C 2.082 177.000 175.328 -0.682 0.000 1.082 26 H CA 1.941 57.736 56.048 -0.422 0.000 1.342 26 H CB -0.253 29.184 29.762 -0.542 0.000 1.389 26 H HN 0.247 nan 8.280 nan 0.000 0.511 27 Y N -0.216 119.676 120.300 -0.679 0.000 2.114 27 Y HA -0.251 4.300 4.550 0.001 0.000 0.284 27 Y C 1.606 177.187 175.900 -0.532 0.000 1.143 27 Y CA 2.020 59.642 58.100 -0.797 0.000 1.135 27 Y CB -0.490 37.417 38.460 -0.921 0.000 0.980 27 Y HN 0.182 nan 8.280 nan 0.000 0.499 28 F N -0.042 119.882 119.950 -0.042 0.000 2.293 28 F HA -0.094 4.433 4.527 0.000 0.000 0.297 28 F C 1.935 177.651 175.800 -0.140 0.000 1.089 28 F CA 1.087 59.065 58.000 -0.037 0.000 1.377 28 F CB -0.414 38.640 39.000 0.090 0.000 1.051 28 F HN 0.093 nan 8.300 nan 0.000 0.511 29 N N -1.305 117.378 118.700 -0.029 0.000 2.409 29 N HA 0.014 4.755 4.740 0.001 0.000 0.174 29 N C 1.461 176.845 175.510 -0.210 0.000 1.037 29 N CA 1.195 54.190 53.050 -0.092 0.000 0.898 29 N CB -0.189 38.252 38.487 -0.076 0.000 1.010 29 N HN 0.172 nan 8.380 nan 0.000 0.445 30 T N -1.329 113.010 114.554 -0.358 0.000 3.138 30 T HA 0.040 4.390 4.350 0.001 0.000 0.245 30 T C 1.472 175.954 174.700 -0.362 0.000 0.982 30 T CA 0.122 61.972 62.100 -0.416 0.000 1.134 30 T CB 0.109 68.534 68.868 -0.738 0.000 1.032 30 T HN 0.155 nan 8.240 nan 0.000 0.442 31 H N 1.867 120.609 119.070 -0.547 0.000 2.333 31 H HA 0.275 4.832 4.556 0.001 0.000 0.302 31 H C 2.210 177.271 175.328 -0.445 0.000 1.075 31 H CA 1.800 57.569 56.048 -0.466 0.000 1.348 31 H CB -0.396 28.990 29.762 -0.626 0.000 1.393 31 H HN 0.299 nan 8.280 nan 0.000 0.509 32 A N 0.854 123.286 122.820 -0.646 0.000 1.883 32 A HA -0.079 4.241 4.320 0.001 0.000 0.217 32 A C -0.051 177.356 177.584 -0.296 0.000 1.186 32 A CA 1.575 53.317 52.037 -0.491 0.000 0.624 32 A CB -1.444 17.310 19.000 -0.409 0.000 0.822 32 A HN 0.449 nan 8.150 nan 0.000 0.444 33 P HA -0.141 nan 4.420 nan 0.000 0.216 33 P C 1.478 178.675 177.300 -0.171 0.000 1.150 33 P CA 0.861 63.864 63.100 -0.162 0.000 0.837 33 P CB -0.144 31.474 31.700 -0.137 0.000 0.786 34 L N -1.406 119.678 121.223 -0.233 0.000 2.046 34 L HA -0.170 4.170 4.340 0.001 0.000 0.208 34 L C 2.286 179.041 176.870 -0.192 0.000 1.077 34 L CA 1.843 56.563 54.840 -0.199 0.000 0.747 34 L CB -1.484 40.445 42.059 -0.217 0.000 0.896 34 L HN 0.033 nan 8.230 nan 0.000 0.432 35 T N -0.919 113.461 114.554 -0.290 0.000 2.821 35 T HA -0.162 4.188 4.350 0.001 0.000 0.267 35 T C 1.916 176.568 174.700 -0.079 0.000 1.046 35 T CA 1.029 63.020 62.100 -0.181 0.000 1.139 35 T CB -0.185 68.552 68.868 -0.219 0.000 0.871 35 T HN 0.268 nan 8.240 nan 0.000 0.454 36 R N 0.913 121.357 120.500 -0.093 0.000 2.285 36 R HA 0.043 4.384 4.340 0.001 0.000 0.213 36 R C 2.068 178.345 176.300 -0.038 0.000 1.068 36 R CA 0.773 56.841 56.100 -0.053 0.000 1.004 36 R CB -0.053 30.215 30.300 -0.053 0.000 0.873 36 R HN 0.367 nan 8.270 nan 0.000 0.467 37 K N 0.329 120.704 120.400 -0.042 0.000 2.459 37 K HA 0.089 4.410 4.320 0.001 0.000 0.193 37 K C 0.272 176.874 176.600 0.003 0.000 1.030 37 K CA 0.240 56.514 56.287 -0.023 0.000 1.026 37 K CB 0.274 32.756 32.500 -0.031 0.000 0.809 37 K HN 0.116 nan 8.250 nan 0.000 0.504 38 I N 3.530 124.113 120.570 0.022 0.000 2.587 38 I HA 0.020 4.190 4.170 0.001 0.000 0.284 38 I C -2.207 173.962 176.117 0.087 0.000 1.134 38 I CA -2.113 59.229 61.300 0.070 0.000 1.410 38 I CB 0.273 38.354 38.000 0.135 0.000 1.392 38 I HN -0.205 nan 8.210 nan 0.000 0.545 39 P HA 0.075 nan 4.420 nan 0.000 0.264 39 P C 0.800 178.184 177.300 0.141 0.000 1.193 39 P CA 0.505 63.652 63.100 0.078 0.000 0.763 39 P CB 0.741 32.475 31.700 0.056 0.000 0.810 40 G N 1.833 110.700 108.800 0.111 0.000 2.213 40 G HA2 -0.248 3.712 3.960 0.001 0.000 0.236 40 G HA3 -0.248 3.712 3.960 0.001 0.000 0.236 40 G C -0.111 174.825 174.900 0.059 0.000 0.991 40 G CA -0.245 44.946 45.100 0.153 0.000 0.629 40 G HN 0.604 nan 8.290 nan 0.000 0.517 41 L N 1.569 122.761 121.223 -0.051 0.000 2.534 41 L HA 0.567 4.907 4.340 0.001 0.000 0.271 41 L C 1.523 178.249 176.870 -0.240 0.000 1.178 41 L CA 0.231 54.828 54.840 -0.405 0.000 0.907 41 L CB 0.532 42.462 42.059 -0.214 0.000 1.164 41 L HN 0.148 nan 8.230 nan 0.000 0.482 42 R N 2.171 122.509 120.500 -0.271 0.000 2.195 42 R HA 0.326 4.667 4.340 0.001 0.000 0.197 42 R C -0.069 176.174 176.300 -0.095 0.000 0.990 42 R CA 0.174 56.198 56.100 -0.126 0.000 1.048 42 R CB -0.335 29.913 30.300 -0.086 0.000 0.997 42 R HN 0.746 nan 8.270 nan 0.000 0.502 46 V N 2.080 122.098 119.914 0.175 0.000 2.417 46 V HA 0.451 4.572 4.120 0.001 0.000 0.291 46 V C -0.372 175.806 176.094 0.140 0.000 1.024 46 V CA -0.451 61.964 62.300 0.192 0.000 0.861 46 V CB 1.809 33.806 31.823 0.290 0.000 0.985 46 V HN 0.774 nan 8.190 nan 0.000 0.436 47 T N 3.945 118.559 114.554 0.099 0.000 2.786 47 T HA 0.286 4.636 4.350 0.001 0.000 0.283 47 T C 0.062 174.772 174.700 0.017 0.000 0.992 47 T CA -0.542 61.592 62.100 0.058 0.000 0.954 47 T CB 0.873 69.768 68.868 0.045 0.000 0.934 47 T HN 0.475 nan 8.240 nan 0.000 0.440 48 R N 2.847 123.345 120.500 -0.004 0.000 2.298 48 R HA 0.359 4.700 4.340 0.001 0.000 0.310 48 R C 0.248 176.498 176.300 -0.083 0.000 1.068 48 R CA -0.693 55.354 56.100 -0.089 0.000 0.957 48 R CB -0.093 30.160 30.300 -0.079 0.000 1.003 48 R HN 0.543 nan 8.270 nan 0.000 0.454 49 I N 3.910 124.409 120.570 -0.118 0.000 2.312 49 I HA 0.112 4.282 4.170 0.001 0.000 0.291 49 I C 1.527 177.624 176.117 -0.033 0.000 1.031 49 I CA -0.240 61.041 61.300 -0.031 0.000 1.293 49 I CB 1.225 39.252 38.000 0.045 0.000 1.403 49 I HN 0.613 nan 8.210 nan 0.000 0.484 50 V N 3.423 123.334 119.914 -0.005 0.000 3.621 50 V HA 0.720 4.840 4.120 0.001 0.000 0.285 50 V C 0.663 176.773 176.094 0.026 0.000 1.346 50 V CA 0.604 62.907 62.300 0.005 0.000 1.104 50 V CB -0.005 31.818 31.823 -0.001 0.000 0.913 50 V HN 0.899 nan 8.190 nan 0.000 0.432 51 G N 0.300 109.122 108.800 0.036 0.000 2.345 51 G HA2 0.434 4.394 3.960 0.001 0.000 0.285 51 G HA3 0.434 4.394 3.960 0.001 0.000 0.285 51 G C -0.824 174.103 174.900 0.045 0.000 1.297 51 G CA -0.019 45.104 45.100 0.039 0.000 0.875 51 G HN 1.038 nan 8.290 nan 0.000 0.506 52 S N -0.328 115.395 115.700 0.038 0.000 2.689 52 S HA 0.896 5.366 4.470 0.001 0.000 0.306 52 S C -2.339 172.277 174.600 0.027 0.000 1.104 52 S CA -0.894 57.330 58.200 0.039 0.000 0.973 52 S CB 1.524 64.748 63.200 0.040 0.000 1.121 52 S HN 0.613 nan 8.310 nan 0.000 0.523 56 E N -0.457 119.749 120.200 0.010 0.000 2.318 56 E HA 0.638 4.988 4.350 0.001 0.000 0.265 56 E C -0.144 176.463 176.600 0.012 0.000 1.069 56 E CA -0.158 56.249 56.400 0.012 0.000 0.893 56 E CB 1.669 31.370 29.700 0.001 0.000 1.076 56 E HN 0.712 nan 8.360 nan 0.000 0.414 57 S N -0.248 115.465 115.700 0.022 0.000 2.537 57 S HA 0.285 4.755 4.470 0.001 0.000 0.301 57 S C 1.033 175.603 174.600 -0.050 0.000 1.092 57 S CA -0.664 57.550 58.200 0.024 0.000 1.048 57 S CB 1.182 64.439 63.200 0.096 0.000 1.053 57 S HN 0.644 nan 8.310 nan 0.000 0.501 58 K N 2.218 122.516 120.400 -0.170 0.000 2.211 58 K HA -0.039 4.281 4.320 0.001 0.000 0.204 58 K C -0.533 175.750 176.600 -0.529 0.000 1.047 58 K CA 1.244 57.273 56.287 -0.430 0.000 0.935 58 K CB -0.073 31.998 32.500 -0.715 0.000 0.728 58 K HN 0.552 nan 8.250 nan 0.000 0.452 59 F N -1.159 118.809 119.950 0.031 0.000 2.470 59 F HA 0.224 4.751 4.527 0.001 0.000 0.329 59 F C 0.743 176.602 175.800 0.099 0.000 1.072 59 F CA -0.988 57.044 58.000 0.054 0.000 0.989 59 F CB 1.075 40.098 39.000 0.038 0.000 1.193 59 F HN -0.138 nan 8.300 nan 0.000 0.481 60 Y N 1.187 121.571 120.300 0.141 0.000 2.638 60 Y HA 0.564 5.114 4.550 0.000 0.000 0.275 60 Y C -0.628 175.287 175.900 0.025 0.000 1.122 60 Y CA 0.111 58.213 58.100 0.003 0.000 1.266 60 Y CB 0.661 39.015 38.460 -0.177 0.000 1.317 60 Y HN 0.476 nan 8.280 nan 0.000 0.501 67 Y N 0.814 121.168 120.300 0.088 0.000 2.633 67 Y HA 0.350 4.900 4.550 -0.000 0.000 0.339 67 Y C 0.751 176.665 175.900 0.023 0.000 1.045 67 Y CA -0.974 57.150 58.100 0.041 0.000 1.098 67 Y CB 1.278 39.740 38.460 0.004 0.000 1.296 67 Y HN 0.563 nan 8.280 nan 0.000 0.494 68 D N 0.460 120.965 120.400 0.174 0.000 2.178 68 D HA -0.023 4.617 4.640 0.001 0.000 0.202 68 D C -0.386 175.943 176.300 0.048 0.000 0.974 68 D CA 1.783 55.835 54.000 0.086 0.000 0.841 68 D CB -0.057 40.786 40.800 0.072 0.000 0.953 68 D HN 0.728 nan 8.370 nan 0.000 0.478 69 D N -3.586 116.837 120.400 0.040 0.000 2.764 69 D HA 0.066 4.707 4.640 0.001 0.000 0.293 69 D C 0.591 176.860 176.300 -0.052 0.000 1.287 69 D CA -0.619 53.362 54.000 -0.032 0.000 0.768 69 D CB 0.472 41.282 40.800 0.016 0.000 1.288 69 D HN -0.268 nan 8.370 nan 0.000 0.426 70 H N -0.548 118.536 119.070 0.024 0.000 2.353 70 H HA -0.113 4.443 4.556 0.000 0.000 0.300 70 H C 1.707 177.019 175.328 -0.026 0.000 1.090 70 H CA 2.045 58.090 56.048 -0.005 0.000 1.327 70 H CB 0.042 29.800 29.762 -0.007 0.000 1.383 70 H HN 0.513 nan 8.280 nan 0.000 0.508 71 E N 0.745 121.011 120.200 0.109 0.000 2.085 71 E HA -0.134 4.216 4.350 0.001 0.000 0.194 71 E C 2.454 179.061 176.600 0.011 0.000 0.994 71 E CA 1.177 57.606 56.400 0.047 0.000 0.801 71 E CB -0.282 29.443 29.700 0.041 0.000 0.743 71 E HN 0.522 nan 8.360 nan 0.000 0.453 72 S N 0.187 115.897 115.700 0.018 0.000 2.368 72 S HA -0.083 4.388 4.470 0.001 0.000 0.224 72 S C 1.832 176.364 174.600 -0.113 0.000 1.029 72 S CA 1.233 59.441 58.200 0.013 0.000 0.988 72 S CB -0.496 62.760 63.200 0.093 0.000 0.838 72 S HN 0.434 nan 8.310 nan 0.000 0.462 73 L N 2.108 123.213 121.223 -0.198 0.000 2.017 73 L HA -0.090 4.250 4.340 0.001 0.000 0.208 73 L C 2.226 178.903 176.870 -0.323 0.000 1.073 73 L CA 1.806 56.334 54.840 -0.520 0.000 0.745 73 L CB -0.876 40.984 42.059 -0.332 0.000 0.894 73 L HN 0.138 nan 8.230 nan 0.000 0.432 74 Q N -0.492 119.224 119.800 -0.140 0.000 2.084 74 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 74 Q C 2.220 178.168 176.000 -0.087 0.000 0.978 74 Q CA 1.502 57.252 55.803 -0.089 0.000 0.844 74 Q CB -0.467 28.248 28.738 -0.038 0.000 0.898 74 Q HN 0.622 nan 8.270 nan 0.000 0.426 75 Q N 0.232 119.987 119.800 -0.075 0.000 2.079 75 Q HA 0.028 4.368 4.340 0.001 0.000 0.200 75 Q C 0.973 176.937 176.000 -0.060 0.000 0.974 75 Q CA 0.792 56.566 55.803 -0.048 0.000 0.840 75 Q CB -0.476 28.250 28.738 -0.020 0.000 0.898 75 Q HN 0.290 nan 8.270 nan 0.000 0.430 79 T N -1.245 113.308 114.554 -0.002 0.000 2.802 79 T HA 0.061 4.412 4.350 0.001 0.000 0.305 79 T C 0.802 175.508 174.700 0.010 0.000 1.053 79 T CA -0.176 61.929 62.100 0.007 0.000 1.058 79 T CB 0.847 69.724 68.868 0.016 0.000 0.988 79 T HN -0.132 nan 8.240 nan 0.000 0.539 80 D N 0.875 121.281 120.400 0.010 0.000 2.149 80 D HA -0.080 4.560 4.640 0.001 0.000 0.198 80 D C 2.000 178.308 176.300 0.012 0.000 0.990 80 D CA 1.417 55.423 54.000 0.010 0.000 0.839 80 D CB -0.184 40.621 40.800 0.008 0.000 0.948 80 D HN 0.752 nan 8.370 nan 0.000 0.460 81 E N 0.051 120.258 120.200 0.012 0.000 2.072 81 E HA -0.012 4.338 4.350 0.001 0.000 0.191 81 E C 2.208 178.818 176.600 0.016 0.000 0.985 81 E CA 1.105 57.511 56.400 0.010 0.000 0.801 81 E CB -0.548 29.158 29.700 0.011 0.000 0.750 81 E HN 0.297 nan 8.360 nan 0.000 0.452 82 G N 1.144 109.958 108.800 0.024 0.000 2.421 82 G HA2 -0.299 3.661 3.960 0.001 0.000 0.216 82 G HA3 -0.299 3.661 3.960 0.001 0.000 0.216 82 G C 1.380 176.300 174.900 0.034 0.000 1.171 82 G CA 0.819 45.937 45.100 0.030 0.000 0.775 82 G HN 0.151 nan 8.290 nan 0.000 0.543 83 K N 0.533 120.949 120.400 0.026 0.000 2.097 83 K HA 0.051 4.371 4.320 0.001 0.000 0.206 83 K C 2.929 179.556 176.600 0.045 0.000 1.049 83 K CA 0.946 57.253 56.287 0.032 0.000 0.933 83 K CB -0.190 32.324 32.500 0.022 0.000 0.717 83 K HN 0.276 nan 8.250 nan 0.000 0.442 84 A N 0.826 123.668 122.820 0.037 0.000 1.898 84 A HA -0.172 4.148 4.320 0.001 0.000 0.216 84 A C 2.213 179.836 177.584 0.065 0.000 1.181 84 A CA 1.954 54.016 52.037 0.042 0.000 0.620 84 A CB -0.632 18.380 19.000 0.019 0.000 0.819 84 A HN 0.271 nan 8.150 nan 0.000 0.442 85 S N -0.519 115.209 115.700 0.048 0.000 2.368 85 S HA -0.036 4.434 4.470 0.001 0.000 0.225 85 S C 2.068 176.811 174.600 0.237 0.000 1.030 85 S CA 1.794 60.035 58.200 0.068 0.000 0.999 85 S CB -0.722 62.465 63.200 -0.021 0.000 0.844 85 S HN 0.678 nan 8.310 nan 0.000 0.459 86 G N 1.006 109.903 108.800 0.162 0.000 2.418 86 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 86 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 86 G C 1.474 176.461 174.900 0.144 0.000 1.158 86 G CA 1.107 46.300 45.100 0.155 0.000 0.771 86 G HN 0.585 nan 8.290 nan 0.000 0.545 87 K N 0.259 120.731 120.400 0.120 0.000 2.057 87 K HA -0.122 4.198 4.320 0.001 0.000 0.207 87 K C 2.128 178.816 176.600 0.146 0.000 1.049 87 K CA 1.650 57.999 56.287 0.103 0.000 0.931 87 K CB -0.233 32.315 32.500 0.080 0.000 0.714 87 K HN 0.291 nan 8.250 nan 0.000 0.440 88 D N 0.223 120.753 120.400 0.216 0.000 2.117 88 D HA -0.099 4.542 4.640 0.001 0.000 0.197 88 D C 0.496 177.024 176.300 0.380 0.000 0.987 88 D CA 1.122 55.314 54.000 0.320 0.000 0.829 88 D CB -0.097 40.944 40.800 0.402 0.000 0.961 88 D HN 0.359 nan 8.370 nan 0.000 0.460 92 F N 0.211 120.024 119.950 -0.229 0.000 2.473 92 F HA 0.472 4.999 4.527 0.000 0.000 0.294 92 F C 1.293 177.011 175.800 -0.136 0.000 1.103 92 F CA 0.856 58.643 58.000 -0.356 0.000 1.442 92 F CB 0.223 38.644 39.000 -0.965 0.000 1.097 92 F HN 0.042 nan 8.300 nan 0.000 0.547 93 A N 0.391 122.661 122.820 -0.917 0.000 2.070 93 A HA 0.580 4.900 4.320 0.001 0.000 0.202 93 A C 1.945 179.402 177.584 -0.211 0.000 1.277 93 A CA 0.649 52.324 52.037 -0.604 0.000 0.872 93 A CB -1.066 17.506 19.000 -0.713 0.000 0.933 93 A HN 0.789 nan 8.150 nan 0.000 0.475 94 G N 1.492 110.177 108.800 -0.192 0.000 2.634 94 G HA2 -0.483 3.478 3.960 0.001 0.000 0.309 94 G HA3 -0.483 3.478 3.960 0.001 0.000 0.309 94 G C 1.074 175.933 174.900 -0.067 0.000 1.265 94 G CA 1.411 46.454 45.100 -0.095 0.000 0.998 94 G HN 1.116 nan 8.290 nan 0.000 0.551 95 K N 0.912 121.285 120.400 -0.046 0.000 2.442 95 K HA 0.185 4.505 4.320 0.001 0.000 0.198 95 K C 2.406 178.991 176.600 -0.026 0.000 1.044 95 K CA 1.582 57.848 56.287 -0.035 0.000 0.948 95 K CB -0.207 32.275 32.500 -0.030 0.000 0.762 95 K HN 0.492 nan 8.250 nan 0.000 0.472 96 L N 0.709 121.925 121.223 -0.012 0.000 2.275 96 L HA -0.021 4.319 4.340 0.001 0.000 0.215 96 L C 0.957 177.840 176.870 0.022 0.000 1.119 96 L CA 0.081 54.941 54.840 0.034 0.000 0.790 96 L CB -0.309 41.813 42.059 0.105 0.000 0.919 96 L HN 0.250 nan 8.230 nan 0.000 0.443 97 L N -0.124 121.057 121.223 -0.070 0.000 2.275 97 L HA 0.349 4.689 4.340 0.001 0.000 0.288 97 L C -0.281 176.493 176.870 -0.160 0.000 1.046 97 L CA 0.452 55.142 54.840 -0.250 0.000 0.805 97 L CB 1.423 43.298 42.059 -0.306 0.000 1.193 97 L HN -0.210 nan 8.230 nan 0.000 0.426 98 T N 6.155 120.605 114.554 -0.172 0.000 2.807 98 T HA 0.604 4.954 4.350 0.001 0.000 0.279 98 T C -0.082 174.532 174.700 -0.143 0.000 0.993 98 T CA -0.336 61.700 62.100 -0.108 0.000 0.970 98 T CB 1.037 69.877 68.868 -0.047 0.000 0.950 98 T HN 0.467 nan 8.240 nan 0.000 0.441 102 G N 3.858 112.668 108.800 0.017 0.000 2.481 102 G HA2 0.747 4.707 3.960 0.001 0.000 0.315 102 G HA3 0.747 4.707 3.960 0.001 0.000 0.315 102 G C -1.209 173.704 174.900 0.021 0.000 1.231 102 G CA -0.409 44.698 45.100 0.011 0.000 0.968 102 G HN 0.555 nan 8.290 nan 0.000 0.482 103 E N 0.859 121.083 120.200 0.040 0.000 2.102 103 E HA 0.170 4.521 4.350 0.001 0.000 0.263 103 E C -0.216 176.404 176.600 0.032 0.000 0.894 103 E CA -0.310 56.111 56.400 0.035 0.000 0.746 103 E CB 2.246 31.991 29.700 0.075 0.000 1.129 103 E HN 0.613 nan 8.360 nan 0.000 0.416 106 D N 0.000 120.416 120.400 0.027 0.000 6.856 106 D HA 0.000 4.640 4.640 0.001 0.000 0.175 106 D CA 0.000 54.012 54.000 0.020 0.000 0.868 106 D CB 0.000 40.810 40.800 0.016 0.000 0.688 106 D HN 0.000 nan 8.370 nan 0.000 0.683