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 3fma_1_E DATA FIRST_RESID 12 DATA SEQUENCE VSVESSWRYI DTQGQIHGPF TTQXXSQWYI GGYFASTLQI SRLGSTPETL DATA SEQUENCE GINDIFITLG ELXTKLEKYD TDPFTTFDKL HVQTT 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.088 176.094 -0.009 0.000 1.182 12 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 12 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 13 S N 2.118 117.813 115.700 -0.008 0.000 2.505 13 S HA 0.643 5.099 4.470 -0.024 0.000 0.276 13 S C -0.129 174.466 174.600 -0.008 0.000 1.274 13 S CA -0.076 58.119 58.200 -0.008 0.000 1.053 13 S CB 1.140 64.336 63.200 -0.006 0.000 0.919 13 S HN 0.684 nan 8.310 nan 0.000 0.490 14 V N 5.649 125.557 119.914 -0.010 0.000 2.394 14 V HA 0.443 4.549 4.120 -0.024 0.000 0.282 14 V C 0.221 176.314 176.094 -0.001 0.000 1.031 14 V CA -0.620 61.672 62.300 -0.013 0.000 0.881 14 V CB 1.421 33.227 31.823 -0.027 0.000 0.982 14 V HN 0.865 nan 8.190 nan 0.000 0.451 15 E N 2.980 123.185 120.200 0.008 0.000 2.171 15 E HA 0.490 4.825 4.350 -0.024 0.000 0.271 15 E C -0.548 176.068 176.600 0.027 0.000 0.916 15 E CA -0.443 55.980 56.400 0.039 0.000 0.774 15 E CB 1.612 31.344 29.700 0.053 0.000 1.128 15 E HN 0.687 nan 8.360 nan 0.000 0.403 16 S N 1.576 117.302 115.700 0.044 0.000 2.603 16 S HA 0.296 4.752 4.470 -0.024 0.000 0.268 16 S C -0.501 174.075 174.600 -0.039 0.000 1.317 16 S CA -0.592 57.543 58.200 -0.108 0.000 1.012 16 S CB 1.388 64.378 63.200 -0.351 0.000 0.926 16 S HN 0.458 nan 8.310 nan 0.000 0.539 17 S N 0.625 116.196 115.700 -0.214 0.000 2.537 17 S HA 0.647 5.103 4.470 -0.024 0.000 0.301 17 S C -1.309 173.139 174.600 -0.253 0.000 1.092 17 S CA -0.653 57.517 58.200 -0.051 0.000 1.048 17 S CB 0.598 63.776 63.200 -0.038 0.000 1.053 17 S HN 0.656 nan 8.310 nan 0.000 0.501 18 W N 0.998 122.343 121.300 0.074 0.000 3.033 18 W HA 0.649 5.298 4.660 -0.019 0.000 0.336 18 W C 0.026 176.598 176.519 0.089 0.000 1.173 18 W CA -0.872 56.527 57.345 0.091 0.000 1.185 18 W CB 1.237 30.811 29.460 0.189 0.000 1.425 18 W HN 0.349 nan 8.180 nan 0.000 0.536 19 R N 1.022 121.714 120.500 0.320 0.000 2.854 19 R HA 0.656 4.981 4.340 -0.024 0.000 0.271 19 R C -1.427 175.135 176.300 0.437 0.000 0.994 19 R CA -1.143 55.100 56.100 0.237 0.000 0.945 19 R CB 2.399 32.793 30.300 0.156 0.000 1.194 19 R HN 0.582 nan 8.270 nan 0.000 0.476 20 Y N -1.410 119.092 120.300 0.336 0.000 2.609 20 Y HA 0.693 5.236 4.550 -0.012 0.000 0.342 20 Y C -1.046 174.977 175.900 0.206 0.000 1.058 20 Y CA -1.397 56.868 58.100 0.275 0.000 1.055 20 Y CB 1.193 39.703 38.460 0.084 0.000 1.292 20 Y HN 0.351 nan 8.280 nan 0.000 0.476 21 I N 3.164 123.907 120.570 0.288 0.000 2.389 21 I HA 0.272 4.428 4.170 -0.024 0.000 0.288 21 I C -0.837 175.416 176.117 0.227 0.000 0.999 21 I CA -0.816 60.540 61.300 0.094 0.000 1.129 21 I CB 1.392 39.280 38.000 -0.186 0.000 1.288 21 I HN 0.769 nan 8.210 nan 0.000 0.444 22 D N 2.587 123.150 120.400 0.271 0.000 2.414 22 D HA 0.053 4.678 4.640 -0.024 0.000 0.251 22 D C 1.288 177.649 176.300 0.103 0.000 1.252 22 D CA -0.378 53.759 54.000 0.227 0.000 0.999 22 D CB 0.469 41.438 40.800 0.282 0.000 1.093 22 D HN 0.645 nan 8.370 nan 0.000 0.515 23 T N -3.355 111.245 114.554 0.077 0.000 3.007 23 T HA -0.153 4.183 4.350 -0.024 0.000 0.270 23 T C 1.181 175.899 174.700 0.030 0.000 1.107 23 T CA 0.751 62.875 62.100 0.040 0.000 1.118 23 T CB -0.243 68.644 68.868 0.032 0.000 0.889 23 T HN 0.330 nan 8.240 nan 0.000 0.506 24 Q N 0.531 120.357 119.800 0.043 0.000 2.360 24 Q HA 0.294 4.620 4.340 -0.024 0.000 0.202 24 Q C 1.813 177.814 176.000 0.003 0.000 0.915 24 Q CA 0.672 56.490 55.803 0.025 0.000 0.943 24 Q CB 0.389 29.148 28.738 0.036 0.000 1.064 24 Q HN 0.788 nan 8.270 nan 0.000 0.511 25 G N 1.290 110.087 108.800 -0.005 0.000 2.176 25 G HA2 -0.308 3.637 3.960 -0.024 0.000 0.253 25 G HA3 -0.308 3.637 3.960 -0.024 0.000 0.253 25 G C 0.183 175.041 174.900 -0.071 0.000 0.979 25 G CA 0.341 45.413 45.100 -0.046 0.000 0.641 25 G HN 0.392 nan 8.290 nan 0.000 0.530 26 Q N 0.235 120.005 119.800 -0.051 0.000 2.314 26 Q HA 0.578 4.903 4.340 -0.024 0.000 0.258 26 Q C 0.230 176.102 176.000 -0.215 0.000 0.954 26 Q CA -0.476 55.238 55.803 -0.148 0.000 0.890 26 Q CB 0.364 29.006 28.738 -0.161 0.000 1.210 26 Q HN 0.461 nan 8.270 nan 0.000 0.410 27 I N 4.831 125.222 120.570 -0.299 0.000 2.304 27 I HA 0.234 4.390 4.170 -0.024 0.000 0.291 27 I C -0.104 175.745 176.117 -0.447 0.000 1.018 27 I CA -0.503 60.641 61.300 -0.261 0.000 1.260 27 I CB 0.566 38.486 38.000 -0.134 0.000 1.390 27 I HN 0.521 nan 8.210 nan 0.000 0.475 28 H N 4.650 123.491 119.070 -0.381 0.000 2.499 28 H HA 0.734 5.279 4.556 -0.018 0.000 0.340 28 H C 0.463 175.422 175.328 -0.615 0.000 1.148 28 H CA -0.156 55.612 56.048 -0.465 0.000 1.215 28 H CB 2.138 31.544 29.762 -0.593 0.000 1.529 28 H HN 0.858 nan 8.280 nan 0.000 0.510 29 G N 2.253 110.594 108.800 -0.766 0.000 2.352 29 G HA2 -0.141 3.804 3.960 -0.024 0.000 0.324 29 G HA3 -0.141 3.804 3.960 -0.024 0.000 0.324 29 G C -2.680 171.871 174.900 -0.582 0.000 1.249 29 G CA -1.105 43.273 45.100 -1.203 0.000 1.053 29 G HN 0.539 nan 8.290 nan 0.000 0.492 30 P HA 0.613 nan 4.420 nan 0.000 0.276 30 P C -1.152 175.992 177.300 -0.259 0.000 1.230 30 P CA 0.090 63.030 63.100 -0.266 0.000 0.776 30 P CB 0.420 32.062 31.700 -0.097 0.000 0.888 31 F N 0.286 120.414 119.950 0.296 0.000 2.492 31 F HA 0.328 4.855 4.527 0.000 0.000 0.327 31 F C 1.462 177.462 175.800 0.333 0.000 1.079 31 F CA -0.665 57.523 58.000 0.313 0.000 0.967 31 F CB 1.011 40.291 39.000 0.467 0.000 1.169 31 F HN 0.232 nan 8.300 nan 0.000 0.472 32 T N -2.254 112.552 114.554 0.421 0.000 2.898 32 T HA 0.120 4.455 4.350 -0.024 0.000 0.301 32 T C 1.163 176.077 174.700 0.358 0.000 1.049 32 T CA -0.290 62.012 62.100 0.336 0.000 1.095 32 T CB 0.821 69.796 68.868 0.177 0.000 0.976 32 T HN 0.652 nan 8.240 nan 0.000 0.539 33 T N 1.010 115.818 114.554 0.423 0.000 2.649 33 T HA -0.205 4.130 4.350 -0.024 0.000 0.268 33 T C 1.188 175.910 174.700 0.036 0.000 1.036 33 T CA 1.984 64.229 62.100 0.242 0.000 1.157 33 T CB -0.594 68.475 68.868 0.336 0.000 0.861 33 T HN 0.869 nan 8.240 nan 0.000 0.445 38 Q N 0.942 120.667 119.800 -0.126 0.000 2.082 38 Q HA -0.149 4.177 4.340 -0.024 0.000 0.211 38 Q C 1.638 177.596 176.000 -0.070 0.000 1.002 38 Q CA 2.115 57.824 55.803 -0.157 0.000 0.868 38 Q CB -0.564 27.984 28.738 -0.317 0.000 0.931 38 Q HN 0.719 nan 8.270 nan 0.000 0.414 39 W N -0.279 120.917 121.300 -0.174 0.000 2.374 39 W HA -0.177 4.464 4.660 -0.030 0.000 0.288 39 W C 2.226 178.440 176.519 -0.508 0.000 1.218 39 W CA 0.619 57.744 57.345 -0.367 0.000 1.245 39 W CB -1.244 27.786 29.460 -0.717 0.000 1.126 39 W HN 0.305 nan 8.180 nan 0.000 0.545 40 Y N 0.746 120.865 120.300 -0.301 0.000 2.109 40 Y HA -0.206 4.329 4.550 -0.024 0.000 0.285 40 Y C 2.458 178.289 175.900 -0.115 0.000 1.131 40 Y CA 2.271 60.257 58.100 -0.190 0.000 1.121 40 Y CB -0.834 37.632 38.460 0.009 0.000 0.987 40 Y HN -0.244 nan 8.280 nan 0.000 0.495 41 I N 0.417 121.035 120.570 0.080 0.000 2.236 41 I HA -0.332 3.824 4.170 -0.024 0.000 0.249 41 I C 2.365 178.403 176.117 -0.131 0.000 1.102 41 I CA 1.700 62.989 61.300 -0.020 0.000 1.365 41 I CB -0.881 37.138 38.000 0.032 0.000 1.051 41 I HN 0.447 nan 8.210 nan 0.000 0.420 42 G N -0.163 108.574 108.800 -0.105 0.000 2.848 42 G HA2 0.200 4.146 3.960 -0.024 0.000 0.208 42 G HA3 0.200 4.146 3.960 -0.024 0.000 0.208 42 G C 1.282 175.856 174.900 -0.542 0.000 1.152 42 G CA 0.383 45.363 45.100 -0.200 0.000 0.789 42 G HN 0.612 nan 8.290 nan 0.000 0.531 43 G N -0.762 107.767 108.800 -0.452 0.000 2.273 43 G HA2 -0.324 3.622 3.960 -0.024 0.000 0.280 43 G HA3 -0.324 3.622 3.960 -0.024 0.000 0.280 43 G C 0.489 175.106 174.900 -0.471 0.000 1.047 43 G CA 0.587 45.408 45.100 -0.465 0.000 0.869 43 G HN 0.471 nan 8.290 nan 0.000 0.502 44 Y N -1.507 118.591 120.300 -0.336 0.000 2.462 44 Y HA 0.449 4.985 4.550 -0.023 0.000 0.261 44 Y C 0.940 176.739 175.900 -0.170 0.000 1.146 44 Y CA -0.455 57.452 58.100 -0.321 0.000 1.283 44 Y CB 0.452 38.629 38.460 -0.472 0.000 1.090 44 Y HN 0.263 nan 8.280 nan 0.000 0.526 45 F N 0.592 120.527 119.950 -0.026 0.000 2.411 45 F HA 0.639 5.155 4.527 -0.020 0.000 0.352 45 F C 0.528 176.298 175.800 -0.049 0.000 1.123 45 F CA -2.440 55.528 58.000 -0.054 0.000 1.044 45 F CB 0.298 39.304 39.000 0.010 0.000 1.135 45 F HN -0.182 nan 8.300 nan 0.000 0.461 46 A N 1.729 124.638 122.820 0.149 0.000 2.386 46 A HA 0.389 4.695 4.320 -0.024 0.000 0.248 46 A C 1.243 178.878 177.584 0.085 0.000 1.082 46 A CA 0.293 52.375 52.037 0.075 0.000 0.789 46 A CB 0.155 19.181 19.000 0.043 0.000 1.025 46 A HN 0.876 nan 8.150 nan 0.000 0.490 47 S N 0.158 115.899 115.700 0.069 0.000 2.474 47 S HA -0.144 4.312 4.470 -0.024 0.000 0.235 47 S C 1.350 175.985 174.600 0.059 0.000 0.997 47 S CA 1.637 59.882 58.200 0.076 0.000 0.949 47 S CB -0.863 62.376 63.200 0.066 0.000 0.766 47 S HN 1.183 nan 8.310 nan 0.000 0.517 48 T N -0.509 114.072 114.554 0.045 0.000 3.100 48 T HA 0.285 4.621 4.350 -0.024 0.000 0.253 48 T C 0.488 175.209 174.700 0.035 0.000 1.118 48 T CA -0.361 61.762 62.100 0.038 0.000 1.058 48 T CB -0.614 68.272 68.868 0.030 0.000 0.953 48 T HN 0.347 nan 8.240 nan 0.000 0.515 49 L N 2.713 123.950 121.223 0.022 0.000 2.513 49 L HA 0.230 4.556 4.340 -0.024 0.000 0.272 49 L C 0.013 176.904 176.870 0.035 0.000 1.187 49 L CA 0.067 54.906 54.840 -0.002 0.000 0.895 49 L CB 0.224 42.222 42.059 -0.101 0.000 1.147 49 L HN 0.217 nan 8.230 nan 0.000 0.483 50 Q N 5.454 125.301 119.800 0.080 0.000 2.296 50 Q HA 0.468 4.794 4.340 -0.024 0.000 0.262 50 Q C -0.657 175.530 176.000 0.311 0.000 0.981 50 Q CA -0.169 55.737 55.803 0.172 0.000 0.905 50 Q CB 1.162 29.954 28.738 0.089 0.000 1.186 50 Q HN 0.685 nan 8.270 nan 0.000 0.399 51 I N -1.519 119.277 120.570 0.377 0.000 2.934 51 I HA 0.763 4.918 4.170 -0.024 0.000 0.306 51 I C -0.748 175.549 176.117 0.299 0.000 1.110 51 I CA -0.729 60.801 61.300 0.383 0.000 1.019 51 I CB 2.545 40.665 38.000 0.199 0.000 1.227 51 I HN 0.327 nan 8.210 nan 0.000 0.434 52 S N 2.235 118.034 115.700 0.165 0.000 2.546 52 S HA 0.558 5.014 4.470 -0.024 0.000 0.272 52 S C -1.198 173.355 174.600 -0.079 0.000 1.140 52 S CA -0.792 57.281 58.200 -0.210 0.000 0.920 52 S CB 1.270 63.878 63.200 -0.987 0.000 1.083 52 S HN 0.818 nan 8.310 nan 0.000 0.476 53 R N 4.138 124.468 120.500 -0.283 0.000 2.207 53 R HA 0.358 4.683 4.340 -0.024 0.000 0.334 53 R C -1.101 174.911 176.300 -0.480 0.000 1.013 53 R CA -0.497 55.181 56.100 -0.703 0.000 0.858 53 R CB 0.012 29.748 30.300 -0.941 0.000 1.094 53 R HN 0.645 nan 8.270 nan 0.000 0.457 54 L N 2.762 123.721 121.223 -0.441 0.000 2.455 54 L HA 0.130 4.456 4.340 -0.024 0.000 0.272 54 L C 1.562 178.268 176.870 -0.273 0.000 1.174 54 L CA 0.588 55.250 54.840 -0.297 0.000 0.869 54 L CB 0.914 42.839 42.059 -0.224 0.000 1.130 54 L HN 0.742 nan 8.230 nan 0.000 0.474 55 G N 1.273 109.950 108.800 -0.204 0.000 3.180 55 G HA2 0.104 4.049 3.960 -0.024 0.000 0.252 55 G HA3 0.104 4.049 3.960 -0.024 0.000 0.252 55 G C 0.979 175.798 174.900 -0.136 0.000 0.871 55 G CA 0.302 45.303 45.100 -0.165 0.000 1.979 55 G HN 0.799 nan 8.290 nan 0.000 0.624 56 S N -0.273 115.338 115.700 -0.149 0.000 2.461 56 S HA 0.056 4.512 4.470 -0.024 0.000 0.228 56 S C 1.219 175.764 174.600 -0.092 0.000 1.005 56 S CA 0.695 58.828 58.200 -0.112 0.000 0.942 56 S CB -0.045 63.088 63.200 -0.112 0.000 0.776 56 S HN 0.726 nan 8.310 nan 0.000 0.514 57 T N -1.768 112.725 114.554 -0.100 0.000 2.868 57 T HA 0.629 4.964 4.350 -0.024 0.000 0.306 57 T C -3.537 171.117 174.700 -0.077 0.000 1.224 57 T CA -2.035 60.018 62.100 -0.077 0.000 1.012 57 T CB 1.150 69.975 68.868 -0.070 0.000 1.221 57 T HN -0.175 nan 8.240 nan 0.000 0.499 58 P HA 0.409 nan 4.420 nan 0.000 0.269 58 P C -0.804 176.461 177.300 -0.059 0.000 1.217 58 P CA 0.176 63.245 63.100 -0.051 0.000 0.783 58 P CB 0.181 31.861 31.700 -0.034 0.000 0.898 59 E N -2.102 118.065 120.200 -0.056 0.000 2.380 59 E HA 0.324 4.660 4.350 -0.024 0.000 0.281 59 E C -0.120 176.450 176.600 -0.050 0.000 0.999 59 E CA -0.819 55.542 56.400 -0.066 0.000 0.800 59 E CB -0.060 29.584 29.700 -0.093 0.000 1.228 59 E HN 0.251 nan 8.360 nan 0.000 0.436 60 T N -0.423 114.092 114.554 -0.065 0.000 3.081 60 T HA 0.036 4.371 4.350 -0.024 0.000 0.255 60 T C 1.209 175.892 174.700 -0.027 0.000 1.113 60 T CA 0.410 62.494 62.100 -0.027 0.000 1.082 60 T CB -0.037 68.820 68.868 -0.019 0.000 0.939 60 T HN 0.315 nan 8.240 nan 0.000 0.506 61 L N 1.691 122.853 121.223 -0.102 0.000 2.270 61 L HA 0.453 4.778 4.340 -0.024 0.000 0.210 61 L C 1.475 178.364 176.870 0.031 0.000 1.104 61 L CA 1.309 56.115 54.840 -0.057 0.000 0.804 61 L CB -0.687 41.313 42.059 -0.099 0.000 0.937 61 L HN 0.590 nan 8.230 nan 0.000 0.450 62 G N 0.301 109.104 108.800 0.005 0.000 2.452 62 G HA2 -0.254 3.692 3.960 -0.024 0.000 0.275 62 G HA3 -0.254 3.692 3.960 -0.024 0.000 0.275 62 G C 0.548 175.444 174.900 -0.006 0.000 1.131 62 G CA 0.465 45.569 45.100 0.007 0.000 1.031 62 G HN 0.724 nan 8.290 nan 0.000 0.511 63 I N -4.225 116.324 120.570 -0.036 0.000 4.557 63 I HA 0.358 4.514 4.170 -0.024 0.000 0.333 63 I C 0.421 176.475 176.117 -0.105 0.000 1.332 63 I CA -0.709 60.562 61.300 -0.048 0.000 1.240 63 I CB 0.161 38.149 38.000 -0.020 0.000 1.312 63 I HN 0.004 nan 8.210 nan 0.000 0.457 64 N N 3.837 122.466 118.700 -0.118 0.000 2.223 64 N HA -0.109 4.616 4.740 -0.024 0.000 0.271 64 N C 0.097 175.517 175.510 -0.149 0.000 1.315 64 N CA 1.370 54.329 53.050 -0.151 0.000 0.835 64 N CB -0.171 38.243 38.487 -0.121 0.000 1.066 64 N HN 0.378 nan 8.380 nan 0.000 0.486 65 D N -0.993 119.284 120.400 -0.204 0.000 3.059 65 D HA -0.216 4.410 4.640 -0.024 0.000 0.220 65 D C 0.352 176.516 176.300 -0.226 0.000 1.169 65 D CA 0.770 54.639 54.000 -0.218 0.000 0.902 65 D CB -1.482 39.232 40.800 -0.145 0.000 1.116 65 D HN 0.646 nan 8.370 nan 0.000 0.417 66 I N -3.453 116.991 120.570 -0.211 0.000 2.793 66 I HA 0.625 4.781 4.170 -0.024 0.000 0.313 66 I C -0.318 175.658 176.117 -0.234 0.000 0.998 66 I CA -0.982 60.234 61.300 -0.141 0.000 1.140 66 I CB 0.910 38.889 38.000 -0.034 0.000 1.327 66 I HN -0.325 nan 8.210 nan 0.000 0.491 67 F N 4.518 124.486 119.950 0.031 0.000 2.361 67 F HA 0.570 5.068 4.527 -0.048 0.000 0.364 67 F C 0.133 175.962 175.800 0.049 0.000 1.117 67 F CA -0.587 57.440 58.000 0.046 0.000 1.071 67 F CB 1.290 40.314 39.000 0.040 0.000 1.188 67 F HN 0.359 nan 8.300 nan 0.000 0.464 68 I N -0.243 120.463 120.570 0.226 0.000 2.846 68 I HA 0.687 4.842 4.170 -0.024 0.000 0.307 68 I C 0.120 176.333 176.117 0.161 0.000 1.053 68 I CA -1.006 60.390 61.300 0.160 0.000 1.050 68 I CB 2.017 40.084 38.000 0.111 0.000 1.239 68 I HN 0.452 nan 8.210 nan 0.000 0.439 69 T N 1.183 115.808 114.554 0.117 0.000 2.860 69 T HA 0.156 4.492 4.350 -0.024 0.000 0.299 69 T C 0.903 175.653 174.700 0.084 0.000 1.045 69 T CA -0.493 61.663 62.100 0.094 0.000 1.071 69 T CB 1.319 70.229 68.868 0.070 0.000 0.985 69 T HN 0.703 nan 8.240 nan 0.000 0.537 70 L N 2.962 124.223 121.223 0.065 0.000 2.043 70 L HA 0.116 4.442 4.340 -0.024 0.000 0.212 70 L C 2.584 179.502 176.870 0.079 0.000 1.075 70 L CA 2.617 57.495 54.840 0.063 0.000 0.752 70 L CB -1.454 40.651 42.059 0.077 0.000 0.891 70 L HN 1.010 nan 8.230 nan 0.000 0.432 71 G N -1.059 107.788 108.800 0.078 0.000 2.491 71 G HA2 -0.321 3.624 3.960 -0.024 0.000 0.218 71 G HA3 -0.321 3.624 3.960 -0.024 0.000 0.218 71 G C 1.439 176.379 174.900 0.067 0.000 1.180 71 G CA 0.996 46.139 45.100 0.073 0.000 0.774 71 G HN 0.564 nan 8.290 nan 0.000 0.562 72 E N -0.302 119.938 120.200 0.067 0.000 2.153 72 E HA 0.009 4.345 4.350 -0.024 0.000 0.194 72 E C 1.392 178.033 176.600 0.069 0.000 0.988 72 E CA -0.170 56.269 56.400 0.066 0.000 0.811 72 E CB -0.092 29.650 29.700 0.069 0.000 0.746 72 E HN 0.354 nan 8.360 nan 0.000 0.466 76 K N 1.316 121.758 120.400 0.071 0.000 2.020 76 K HA 0.042 4.348 4.320 -0.024 0.000 0.212 76 K C 2.118 178.781 176.600 0.105 0.000 1.050 76 K CA 1.485 57.825 56.287 0.087 0.000 0.929 76 K CB -0.416 32.132 32.500 0.079 0.000 0.714 76 K HN 0.268 nan 8.250 nan 0.000 0.443 77 L N 0.689 121.955 121.223 0.073 0.000 2.081 77 L HA -0.249 4.076 4.340 -0.024 0.000 0.212 77 L C 2.538 179.466 176.870 0.098 0.000 1.080 77 L CA 1.402 56.278 54.840 0.059 0.000 0.754 77 L CB -0.338 41.735 42.059 0.023 0.000 0.893 77 L HN 0.330 nan 8.230 nan 0.000 0.433 78 E N 0.226 120.477 120.200 0.085 0.000 2.015 78 E HA -0.208 4.127 4.350 -0.024 0.000 0.191 78 E C 2.149 178.807 176.600 0.098 0.000 0.991 78 E CA 1.017 57.465 56.400 0.081 0.000 0.802 78 E CB 0.128 29.864 29.700 0.061 0.000 0.759 78 E HN 0.288 nan 8.360 nan 0.000 0.447 79 K N -0.292 120.165 120.400 0.095 0.000 2.280 79 K HA -0.191 4.114 4.320 -0.024 0.000 0.202 79 K C 1.954 178.610 176.600 0.093 0.000 1.047 79 K CA 0.860 57.194 56.287 0.078 0.000 0.942 79 K CB -0.221 32.318 32.500 0.065 0.000 0.739 79 K HN 0.293 nan 8.250 nan 0.000 0.457 80 Y N 2.034 122.346 120.300 0.021 0.000 2.274 80 Y HA -0.252 4.284 4.550 -0.023 0.000 0.290 80 Y C 0.230 176.141 175.900 0.019 0.000 1.145 80 Y CA 1.512 59.624 58.100 0.020 0.000 1.203 80 Y CB -0.016 38.457 38.460 0.022 0.000 0.984 80 Y HN 0.214 nan 8.280 nan 0.000 0.533 81 D N 0.779 121.263 120.400 0.140 0.000 2.828 81 D HA -0.187 4.439 4.640 -0.024 0.000 0.241 81 D C -0.954 175.423 176.300 0.127 0.000 1.142 81 D CA 0.997 55.043 54.000 0.078 0.000 0.755 81 D CB -1.184 39.615 40.800 -0.002 0.000 1.014 81 D HN 0.223 nan 8.370 nan 0.000 0.420 82 T N 2.662 117.364 114.554 0.246 0.000 2.834 82 T HA 0.113 4.449 4.350 -0.024 0.000 0.298 82 T C 0.379 175.147 174.700 0.114 0.000 0.966 82 T CA -0.024 62.209 62.100 0.223 0.000 1.141 82 T CB 0.578 69.565 68.868 0.198 0.000 0.905 82 T HN 0.387 nan 8.240 nan 0.000 0.535 83 D N 5.275 125.736 120.400 0.101 0.000 2.515 83 D HA -0.063 4.562 4.640 -0.024 0.000 0.232 83 D C -1.561 174.736 176.300 -0.005 0.000 1.157 83 D CA -1.148 52.886 54.000 0.057 0.000 0.871 83 D CB 1.060 41.943 40.800 0.139 0.000 1.200 83 D HN 0.195 nan 8.370 nan 0.000 0.466 84 P HA -0.165 nan 4.420 nan 0.000 0.218 84 P C 1.413 178.601 177.300 -0.187 0.000 1.149 84 P CA 1.077 64.021 63.100 -0.260 0.000 0.817 84 P CB -0.110 31.299 31.700 -0.486 0.000 0.785 85 F N 0.634 120.649 119.950 0.108 0.000 2.084 85 F HA -0.093 4.419 4.527 -0.024 0.000 0.296 85 F C 2.562 178.471 175.800 0.181 0.000 1.111 85 F CA 1.570 59.650 58.000 0.132 0.000 1.224 85 F CB -2.269 36.777 39.000 0.077 0.000 0.991 85 F HN -0.127 nan 8.300 nan 0.000 0.471 86 T N -0.834 113.899 114.554 0.298 0.000 2.746 86 T HA -0.176 4.160 4.350 -0.024 0.000 0.267 86 T C 1.986 176.783 174.700 0.161 0.000 1.039 86 T CA 1.960 64.180 62.100 0.200 0.000 1.142 86 T CB -0.745 68.216 68.868 0.154 0.000 0.866 86 T HN 0.261 nan 8.240 nan 0.000 0.444 87 T N 1.983 116.626 114.554 0.149 0.000 2.635 87 T HA -0.113 4.223 4.350 -0.024 0.000 0.267 87 T C 1.525 176.329 174.700 0.174 0.000 1.040 87 T CA 1.398 63.573 62.100 0.125 0.000 1.156 87 T CB -0.644 68.288 68.868 0.106 0.000 0.863 87 T HN 0.371 nan 8.240 nan 0.000 0.430 88 F N 2.318 122.339 119.950 0.119 0.000 2.065 88 F HA -0.194 4.319 4.527 -0.023 0.000 0.298 88 F C 1.983 177.881 175.800 0.162 0.000 1.112 88 F CA 1.730 59.845 58.000 0.192 0.000 1.212 88 F CB -0.508 38.571 39.000 0.131 0.000 0.975 88 F HN 0.059 nan 8.300 nan 0.000 0.476 89 D N 0.225 120.695 120.400 0.117 0.000 2.097 89 D HA -0.150 4.476 4.640 -0.024 0.000 0.195 89 D C 2.174 178.425 176.300 -0.082 0.000 0.989 89 D CA 1.228 55.226 54.000 -0.003 0.000 0.827 89 D CB -0.226 40.650 40.800 0.127 0.000 0.966 89 D HN 0.158 nan 8.370 nan 0.000 0.456 90 K N -0.069 120.309 120.400 -0.036 0.000 2.211 90 K HA 0.042 4.348 4.320 -0.024 0.000 0.203 90 K C 2.074 178.592 176.600 -0.136 0.000 1.050 90 K CA 0.422 56.672 56.287 -0.062 0.000 0.945 90 K CB 0.018 32.503 32.500 -0.025 0.000 0.732 90 K HN 0.289 nan 8.250 nan 0.000 0.451 91 L N -1.047 120.046 121.223 -0.216 0.000 2.433 91 L HA 0.072 4.398 4.340 -0.024 0.000 0.200 91 L C 1.932 178.466 176.870 -0.560 0.000 1.059 91 L CA 0.342 54.946 54.840 -0.394 0.000 0.835 91 L CB -0.142 41.627 42.059 -0.483 0.000 1.076 91 L HN 0.182 nan 8.230 nan 0.000 0.481 92 H N -0.790 118.067 119.070 -0.355 0.000 2.654 92 H HA 0.248 4.790 4.556 -0.023 0.000 0.264 92 H C 0.318 175.392 175.328 -0.424 0.000 0.954 92 H CA 0.093 55.900 56.048 -0.402 0.000 1.199 92 H CB 0.877 30.351 29.762 -0.480 0.000 1.446 92 H HN -0.005 nan 8.280 nan 0.000 0.516 93 V N 3.623 123.309 119.914 -0.380 0.000 2.508 93 V HA 0.028 4.134 4.120 -0.024 0.000 0.281 93 V C 0.286 176.315 176.094 -0.108 0.000 1.041 93 V CA 0.045 62.211 62.300 -0.224 0.000 1.016 93 V CB 1.232 32.953 31.823 -0.170 0.000 0.984 93 V HN 0.292 nan 8.190 nan 0.000 0.478 94 Q N 2.342 122.109 119.800 -0.055 0.000 2.215 94 Q HA 0.499 4.824 4.340 -0.024 0.000 0.256 94 Q C 0.343 176.337 176.000 -0.011 0.000 0.972 94 Q CA -0.709 55.076 55.803 -0.029 0.000 0.889 94 Q CB 1.725 30.455 28.738 -0.014 0.000 1.281 94 Q HN 0.859 nan 8.270 nan 0.000 0.456 95 T N -1.869 112.680 114.554 -0.008 0.000 2.726 95 T HA 0.167 4.503 4.350 -0.024 0.000 0.294 95 T C 0.742 175.446 174.700 0.007 0.000 1.013 95 T CA -0.435 61.665 62.100 -0.001 0.000 0.996 95 T CB 0.566 69.432 68.868 -0.003 0.000 1.016 95 T HN 0.717 nan 8.240 nan 0.000 0.529 96 T N 0.000 114.560 114.554 0.009 0.000 3.816 96 T HA 0.000 4.336 4.350 -0.024 0.000 0.228 96 T CA 0.000 62.107 62.100 0.012 0.000 1.349 96 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 T HN 0.000 nan 8.240 nan 0.000 0.658