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 2va0_1_C DATA FIRST_RESID 48 DATA SEQUENCE DSPAKRLLFQ MVGNAINRNT QQLTQDLRAM PNWSLRFVYI VDRNNQDLLK DATA SEQUENCE RPLPPGIMVL APRLTAKHPY DKVQDRNRKL YGRHITLNDG NSVKVVTIS 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.221 176.300 -0.132 0.000 2.045 48 D CA 0.000 53.937 54.000 -0.106 0.000 0.868 48 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 49 S N 2.281 117.881 115.700 -0.167 0.000 2.563 49 S HA 0.171 4.641 4.470 -0.000 0.000 0.284 49 S C -1.413 173.035 174.600 -0.254 0.000 1.331 49 S CA -0.288 57.802 58.200 -0.183 0.000 1.047 49 S CB 1.332 64.404 63.200 -0.214 0.000 0.859 49 S HN 0.059 nan 8.310 nan 0.000 0.514 50 P HA -0.179 nan 4.420 nan 0.000 0.216 50 P C 1.353 178.498 177.300 -0.258 0.000 1.157 50 P CA 1.642 64.622 63.100 -0.199 0.000 0.880 50 P CB -0.014 31.584 31.700 -0.170 0.000 0.791 51 A N -0.436 122.217 122.820 -0.278 0.000 1.940 51 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 51 A C 2.298 179.593 177.584 -0.482 0.000 1.176 51 A CA 2.035 53.913 52.037 -0.265 0.000 0.631 51 A CB -1.159 17.802 19.000 -0.065 0.000 0.814 51 A HN 0.156 nan 8.150 nan 0.000 0.446 52 K N -0.677 119.191 120.400 -0.887 0.000 2.031 52 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 52 K C 2.308 178.393 176.600 -0.858 0.000 1.049 52 K CA 1.084 56.742 56.287 -1.049 0.000 0.939 52 K CB -0.154 31.621 32.500 -1.209 0.000 0.717 52 K HN 0.398 nan 8.250 nan 0.000 0.438 53 R N 0.585 120.719 120.500 -0.610 0.000 2.103 53 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 53 R C 2.351 178.525 176.300 -0.210 0.000 1.142 53 R CA 1.495 57.365 56.100 -0.382 0.000 0.960 53 R CB -0.508 29.661 30.300 -0.219 0.000 0.858 53 R HN 0.173 nan 8.270 nan 0.000 0.439 54 L N 0.870 121.985 121.223 -0.181 0.000 2.012 54 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 54 L C 2.048 178.908 176.870 -0.017 0.000 1.073 54 L CA 1.556 56.353 54.840 -0.071 0.000 0.748 54 L CB -0.672 41.353 42.059 -0.056 0.000 0.891 54 L HN 0.169 nan 8.230 nan 0.000 0.431 55 L N -1.201 119.997 121.223 -0.042 0.000 2.013 55 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 55 L C 2.317 179.328 176.870 0.236 0.000 1.073 55 L CA 1.960 56.858 54.840 0.096 0.000 0.753 55 L CB -0.860 41.279 42.059 0.132 0.000 0.890 55 L HN 0.210 nan 8.230 nan 0.000 0.432 56 F N -0.119 119.831 119.950 -0.001 0.000 2.134 56 F HA -0.197 4.330 4.527 0.000 0.000 0.299 56 F C 2.752 178.547 175.800 -0.008 0.000 1.097 56 F CA 1.470 59.463 58.000 -0.012 0.000 1.264 56 F CB -1.359 37.616 39.000 -0.041 0.000 1.001 56 F HN 0.331 nan 8.300 nan 0.000 0.479 57 Q N -0.400 119.508 119.800 0.180 0.000 2.050 57 Q HA -0.253 4.086 4.340 -0.000 0.000 0.202 57 Q C 2.298 178.343 176.000 0.075 0.000 0.980 57 Q CA 1.726 57.587 55.803 0.097 0.000 0.840 57 Q CB -0.202 28.569 28.738 0.055 0.000 0.898 57 Q HN 0.288 nan 8.270 nan 0.000 0.424 58 M N -0.654 118.992 119.600 0.076 0.000 2.108 58 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 58 M C 1.924 178.262 176.300 0.064 0.000 1.066 58 M CA 1.238 56.574 55.300 0.060 0.000 1.107 58 M CB -0.043 32.597 32.600 0.067 0.000 1.356 58 M HN 0.078 nan 8.290 nan 0.000 0.406 59 V N -0.445 119.526 119.914 0.094 0.000 2.427 59 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 59 V C 2.411 178.530 176.094 0.043 0.000 1.051 59 V CA 1.939 64.285 62.300 0.077 0.000 1.048 59 V CB -1.646 30.242 31.823 0.108 0.000 0.666 59 V HN 0.687 nan 8.190 nan 0.000 0.456 60 G N 0.146 108.973 108.800 0.044 0.000 2.442 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 60 G C 1.441 176.350 174.900 0.015 0.000 1.141 60 G CA 1.049 46.161 45.100 0.020 0.000 0.763 60 G HN 0.534 nan 8.290 nan 0.000 0.554 61 N N 0.797 119.509 118.700 0.021 0.000 2.305 61 N HA 0.053 4.793 4.740 -0.000 0.000 0.179 61 N C 2.512 178.027 175.510 0.008 0.000 1.019 61 N CA 0.986 54.043 53.050 0.012 0.000 0.869 61 N CB -0.488 38.005 38.487 0.011 0.000 1.000 61 N HN 0.265 nan 8.380 nan 0.000 0.431 62 A N 1.196 124.024 122.820 0.013 0.000 1.972 62 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 62 A C 2.142 179.727 177.584 0.002 0.000 1.169 62 A CA 0.844 52.885 52.037 0.007 0.000 0.635 62 A CB -0.594 18.414 19.000 0.014 0.000 0.810 62 A HN 0.182 nan 8.150 nan 0.000 0.446 63 I N 0.308 120.881 120.570 0.004 0.000 2.423 63 I HA -0.157 4.012 4.170 -0.000 0.000 0.254 63 I C 0.697 176.812 176.117 -0.004 0.000 1.151 63 I CA 1.144 62.443 61.300 -0.001 0.000 1.421 63 I CB -0.278 37.722 38.000 -0.001 0.000 1.079 63 I HN 0.214 nan 8.210 nan 0.000 0.431 64 N N 1.166 119.864 118.700 -0.003 0.000 2.320 64 N HA 0.177 4.917 4.740 -0.000 0.000 0.237 64 N C -0.310 175.197 175.510 -0.005 0.000 1.129 64 N CA 0.112 53.159 53.050 -0.004 0.000 0.854 64 N CB 0.283 38.768 38.487 -0.004 0.000 1.083 64 N HN 0.350 nan 8.380 nan 0.000 0.504 65 R N 0.384 120.880 120.500 -0.006 0.000 2.854 65 R HA 0.305 4.645 4.340 -0.000 0.000 0.271 65 R C -0.296 175.999 176.300 -0.009 0.000 0.994 65 R CA -0.805 55.291 56.100 -0.007 0.000 0.945 65 R CB 1.308 31.604 30.300 -0.007 0.000 1.194 65 R HN 0.130 nan 8.270 nan 0.000 0.476 66 N N -1.060 117.635 118.700 -0.009 0.000 2.491 66 N HA 0.169 4.908 4.740 -0.000 0.000 0.279 66 N C 0.433 175.937 175.510 -0.010 0.000 1.236 66 N CA -0.548 52.497 53.050 -0.009 0.000 0.982 66 N CB 0.208 38.690 38.487 -0.008 0.000 1.194 66 N HN 0.306 nan 8.380 nan 0.000 0.582 67 T N -0.648 113.900 114.554 -0.010 0.000 2.684 67 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 67 T C 1.488 176.182 174.700 -0.010 0.000 1.036 67 T CA 1.859 63.953 62.100 -0.010 0.000 1.148 67 T CB -0.397 68.465 68.868 -0.009 0.000 0.863 67 T HN 0.705 nan 8.240 nan 0.000 0.436 68 Q N 0.633 120.428 119.800 -0.009 0.000 2.079 68 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 68 Q C 2.324 178.317 176.000 -0.011 0.000 0.974 68 Q CA 1.334 57.132 55.803 -0.009 0.000 0.840 68 Q CB -0.129 28.605 28.738 -0.008 0.000 0.898 68 Q HN 0.587 nan 8.270 nan 0.000 0.430 69 Q N 0.078 119.872 119.800 -0.011 0.000 2.050 69 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 69 Q C 2.162 178.153 176.000 -0.014 0.000 0.980 69 Q CA 1.454 57.249 55.803 -0.012 0.000 0.840 69 Q CB -0.165 28.567 28.738 -0.010 0.000 0.898 69 Q HN 0.335 nan 8.270 nan 0.000 0.424 70 L N 0.435 121.650 121.223 -0.013 0.000 2.131 70 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 70 L C 2.020 178.879 176.870 -0.018 0.000 1.092 70 L CA 1.892 56.723 54.840 -0.014 0.000 0.759 70 L CB -0.715 41.337 42.059 -0.011 0.000 0.903 70 L HN 0.148 nan 8.230 nan 0.000 0.435 71 T N -0.045 114.498 114.554 -0.017 0.000 2.737 71 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 71 T C 1.710 176.394 174.700 -0.027 0.000 1.038 71 T CA 1.710 63.798 62.100 -0.020 0.000 1.144 71 T CB -0.194 68.666 68.868 -0.015 0.000 0.866 71 T HN 0.643 nan 8.240 nan 0.000 0.434 72 Q N 1.667 121.452 119.800 -0.024 0.000 2.172 72 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 72 Q C 1.849 177.829 176.000 -0.034 0.000 0.964 72 Q CA 1.742 57.529 55.803 -0.027 0.000 0.855 72 Q CB -0.579 28.146 28.738 -0.022 0.000 0.918 72 Q HN 0.634 nan 8.270 nan 0.000 0.444 73 D N 0.993 121.375 120.400 -0.031 0.000 2.234 73 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 73 D C 1.876 178.146 176.300 -0.050 0.000 0.962 73 D CA 0.305 54.283 54.000 -0.036 0.000 0.855 73 D CB -0.160 40.624 40.800 -0.026 0.000 0.951 73 D HN 0.240 nan 8.370 nan 0.000 0.500 74 L N 0.410 121.602 121.223 -0.051 0.000 2.093 74 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 74 L C 2.437 179.253 176.870 -0.090 0.000 1.085 74 L CA 1.454 56.251 54.840 -0.071 0.000 0.755 74 L CB -0.614 41.408 42.059 -0.062 0.000 0.904 74 L HN -0.025 nan 8.230 nan 0.000 0.435 75 R N -0.703 119.753 120.500 -0.073 0.000 2.115 75 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 75 R C 1.930 178.179 176.300 -0.085 0.000 1.111 75 R CA 1.095 57.150 56.100 -0.076 0.000 0.976 75 R CB -0.221 30.047 30.300 -0.054 0.000 0.870 75 R HN 0.463 nan 8.270 nan 0.000 0.445 76 A N 0.436 123.210 122.820 -0.077 0.000 2.206 76 A HA 0.077 4.396 4.320 -0.000 0.000 0.211 76 A C 0.830 178.346 177.584 -0.113 0.000 1.158 76 A CA 0.163 52.153 52.037 -0.078 0.000 0.761 76 A CB -0.169 18.797 19.000 -0.056 0.000 0.801 76 A HN 0.241 nan 8.150 nan 0.000 0.473 77 M N 1.465 120.979 119.600 -0.143 0.000 2.238 77 M HA 0.193 4.672 4.480 -0.000 0.000 0.347 77 M C -2.135 173.982 176.300 -0.304 0.000 1.173 77 M CA -1.601 53.570 55.300 -0.216 0.000 1.147 77 M CB 0.330 32.806 32.600 -0.207 0.000 1.547 77 M HN 0.003 nan 8.290 nan 0.000 0.455 78 P HA 0.063 nan 4.420 nan 0.000 0.271 78 P C -0.306 176.603 177.300 -0.652 0.000 1.218 78 P CA -0.133 62.574 63.100 -0.655 0.000 0.780 78 P CB 0.391 31.351 31.700 -1.234 0.000 0.901 79 N N 1.648 120.099 118.700 -0.415 0.000 2.205 79 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 79 N C 1.582 176.966 175.510 -0.211 0.000 1.015 79 N CA 1.201 54.101 53.050 -0.250 0.000 0.862 79 N CB -0.295 38.129 38.487 -0.105 0.000 0.986 79 N HN 0.685 nan 8.380 nan 0.000 0.429 80 W N 1.311 122.585 121.300 -0.044 0.000 2.825 80 W HA 0.108 4.768 4.660 -0.000 0.000 0.243 80 W C 1.133 177.669 176.519 0.029 0.000 1.293 80 W CA 0.703 58.032 57.345 -0.028 0.000 1.403 80 W CB -0.824 28.654 29.460 0.029 0.000 1.134 80 W HN 0.032 nan 8.180 nan 0.000 0.666 81 S N -0.019 115.564 115.700 -0.195 0.000 2.524 81 S HA 0.087 4.557 4.470 -0.000 0.000 0.222 81 S C 1.712 176.258 174.600 -0.090 0.000 1.040 81 S CA -0.212 57.998 58.200 0.016 0.000 0.915 81 S CB -0.725 62.333 63.200 -0.237 0.000 0.831 81 S HN 0.208 nan 8.310 nan 0.000 0.492 82 L N 2.519 123.588 121.223 -0.258 0.000 2.131 82 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 82 L C 2.896 179.538 176.870 -0.380 0.000 1.092 82 L CA 1.369 56.034 54.840 -0.292 0.000 0.759 82 L CB -0.398 41.488 42.059 -0.288 0.000 0.903 82 L HN 0.483 nan 8.230 nan 0.000 0.435 83 R N -0.346 119.894 120.500 -0.433 0.000 2.355 83 R HA -0.174 4.166 4.340 -0.000 0.000 0.219 83 R C 1.041 177.054 176.300 -0.479 0.000 1.107 83 R CA 1.443 57.247 56.100 -0.493 0.000 1.021 83 R CB -0.487 29.447 30.300 -0.609 0.000 0.852 83 R HN 0.337 nan 8.270 nan 0.000 0.475 84 F N 0.424 120.369 119.950 -0.009 0.000 2.706 84 F HA 0.264 4.790 4.527 -0.000 0.000 0.313 84 F C -0.014 175.815 175.800 0.048 0.000 1.096 84 F CA -0.873 57.165 58.000 0.063 0.000 1.219 84 F CB 1.306 40.340 39.000 0.057 0.000 1.051 84 F HN -0.212 nan 8.300 nan 0.000 0.568 85 V N -0.961 118.967 119.914 0.024 0.000 2.656 85 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 85 V C -1.254 174.682 176.094 -0.263 0.000 1.051 85 V CA -1.265 61.036 62.300 0.001 0.000 0.893 85 V CB 1.361 33.167 31.823 -0.029 0.000 0.999 85 V HN -0.029 nan 8.190 nan 0.000 0.426 86 Y N 3.110 123.439 120.300 0.049 0.000 2.462 86 Y HA 0.728 5.278 4.550 -0.000 0.000 0.346 86 Y C -0.094 175.825 175.900 0.031 0.000 0.976 86 Y CA -1.007 57.110 58.100 0.029 0.000 1.044 86 Y CB 2.322 40.797 38.460 0.025 0.000 1.230 86 Y HN 0.504 nan 8.280 nan 0.000 0.455 87 I N 3.866 124.520 120.570 0.140 0.000 2.411 87 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 87 I C -1.132 175.035 176.117 0.085 0.000 1.012 87 I CA -0.870 60.484 61.300 0.089 0.000 1.119 87 I CB 1.234 39.258 38.000 0.040 0.000 1.261 87 I HN 0.229 nan 8.210 nan 0.000 0.448 88 V N 5.456 125.417 119.914 0.078 0.000 2.394 88 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 88 V C 0.038 176.153 176.094 0.035 0.000 1.031 88 V CA -0.577 61.760 62.300 0.061 0.000 0.881 88 V CB 1.533 33.392 31.823 0.059 0.000 0.982 88 V HN 0.773 nan 8.190 nan 0.000 0.451 89 D N 4.497 124.914 120.400 0.027 0.000 2.478 89 D HA 0.155 4.795 4.640 -0.000 0.000 0.274 89 D C 1.066 177.376 176.300 0.018 0.000 1.234 89 D CA -0.829 53.179 54.000 0.013 0.000 1.069 89 D CB 0.710 41.516 40.800 0.010 0.000 1.113 89 D HN 0.221 nan 8.370 nan 0.000 0.571 90 R N -1.069 119.440 120.500 0.014 0.000 2.280 90 R HA 0.077 4.417 4.340 -0.000 0.000 0.207 90 R C 0.406 176.720 176.300 0.023 0.000 1.043 90 R CA 0.685 56.800 56.100 0.024 0.000 1.006 90 R CB -0.212 30.100 30.300 0.020 0.000 0.885 90 R HN 0.329 nan 8.270 nan 0.000 0.467 91 N N 0.977 119.688 118.700 0.018 0.000 2.251 91 N HA 0.030 4.769 4.740 -0.000 0.000 0.217 91 N C -0.617 174.902 175.510 0.015 0.000 1.124 91 N CA 0.061 53.120 53.050 0.015 0.000 0.843 91 N CB 0.350 38.844 38.487 0.012 0.000 1.024 91 N HN 0.137 nan 8.380 nan 0.000 0.501 92 N N 1.112 119.823 118.700 0.019 0.000 2.721 92 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 92 N C -0.648 174.871 175.510 0.016 0.000 1.072 92 N CA 0.859 53.919 53.050 0.017 0.000 0.710 92 N CB -1.068 37.425 38.487 0.010 0.000 0.993 92 N HN 0.525 nan 8.380 nan 0.000 0.547 93 Q N 0.352 120.165 119.800 0.022 0.000 2.282 93 Q HA 0.258 4.598 4.340 -0.000 0.000 0.260 93 Q C -0.346 175.681 176.000 0.044 0.000 0.964 93 Q CA -0.700 55.120 55.803 0.027 0.000 0.880 93 Q CB 1.788 30.539 28.738 0.022 0.000 1.286 93 Q HN 0.165 nan 8.270 nan 0.000 0.445 94 D N 1.343 121.783 120.400 0.067 0.000 2.443 94 D HA -0.037 4.603 4.640 -0.000 0.000 0.239 94 D C 0.898 177.232 176.300 0.057 0.000 1.136 94 D CA 0.181 54.241 54.000 0.100 0.000 0.879 94 D CB 0.823 41.734 40.800 0.185 0.000 1.195 94 D HN 0.489 nan 8.370 nan 0.000 0.443 95 L N 2.581 123.829 121.223 0.041 0.000 2.265 95 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 95 L C 1.462 178.336 176.870 0.007 0.000 1.117 95 L CA 0.643 55.493 54.840 0.016 0.000 0.782 95 L CB -0.266 41.796 42.059 0.005 0.000 0.914 95 L HN 0.573 nan 8.230 nan 0.000 0.441 96 L N -0.460 120.767 121.223 0.006 0.000 2.741 96 L HA 0.114 4.454 4.340 -0.000 0.000 0.237 96 L C 0.383 177.260 176.870 0.011 0.000 1.178 96 L CA -0.268 54.569 54.840 -0.005 0.000 0.973 96 L CB 0.012 42.053 42.059 -0.030 0.000 1.255 96 L HN 0.116 nan 8.230 nan 0.000 0.498 97 K N -0.026 120.390 120.400 0.027 0.000 3.088 97 K HA -0.181 4.139 4.320 -0.000 0.000 0.273 97 K C 0.115 176.740 176.600 0.042 0.000 1.111 97 K CA 0.841 57.146 56.287 0.030 0.000 0.803 97 K CB -1.725 30.784 32.500 0.016 0.000 1.226 97 K HN 0.455 nan 8.250 nan 0.000 0.485 98 R N 1.079 121.622 120.500 0.072 0.000 2.582 98 R HA 0.226 4.565 4.340 -0.000 0.000 0.271 98 R C -1.912 174.450 176.300 0.105 0.000 1.078 98 R CA -1.512 54.650 56.100 0.102 0.000 1.127 98 R CB 0.283 30.685 30.300 0.170 0.000 1.038 98 R HN -0.050 nan 8.270 nan 0.000 0.500 99 P HA 0.089 nan 4.420 nan 0.000 0.275 99 P C -0.757 176.529 177.300 -0.022 0.000 1.227 99 P CA -0.132 62.980 63.100 0.020 0.000 0.781 99 P CB 0.585 32.290 31.700 0.009 0.000 0.906 100 L N 4.632 125.796 121.223 -0.098 0.000 2.319 100 L HA 0.340 4.680 4.340 -0.000 0.000 0.280 100 L C -1.799 174.918 176.870 -0.255 0.000 1.099 100 L CA -2.009 52.665 54.840 -0.276 0.000 0.828 100 L CB -0.125 41.795 42.059 -0.230 0.000 1.150 100 L HN 0.231 nan 8.230 nan 0.000 0.442 101 P HA 0.114 nan 4.420 nan 0.000 0.269 101 P C -2.487 174.718 177.300 -0.157 0.000 1.215 101 P CA -0.999 61.978 63.100 -0.205 0.000 0.780 101 P CB -0.309 31.275 31.700 -0.194 0.000 0.898 102 P HA 0.115 nan 4.420 nan 0.000 0.271 102 P C 0.862 178.121 177.300 -0.068 0.000 1.216 102 P CA 0.706 63.763 63.100 -0.070 0.000 0.771 102 P CB 0.486 32.159 31.700 -0.045 0.000 0.864 103 G N 2.749 111.510 108.800 -0.065 0.000 2.561 103 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.203 103 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.203 103 G C 1.002 175.862 174.900 -0.067 0.000 1.101 103 G CA 0.114 45.179 45.100 -0.059 0.000 0.711 103 G HN 0.399 nan 8.290 nan 0.000 0.511 104 I N 1.591 122.103 120.570 -0.096 0.000 2.151 104 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 104 I C 2.695 178.774 176.117 -0.063 0.000 1.080 104 I CA 1.679 62.922 61.300 -0.096 0.000 1.339 104 I CB -0.858 37.036 38.000 -0.177 0.000 1.039 104 I HN 0.252 nan 8.210 nan 0.000 0.409 105 M N -0.264 119.298 119.600 -0.064 0.000 2.618 105 M HA 0.016 4.496 4.480 -0.000 0.000 0.240 105 M C 2.042 178.320 176.300 -0.037 0.000 1.123 105 M CA 0.453 55.727 55.300 -0.043 0.000 1.060 105 M CB -0.518 32.058 32.600 -0.041 0.000 1.535 105 M HN 0.039 nan 8.290 nan 0.000 0.507 106 V N -0.295 119.594 119.914 -0.043 0.000 2.535 106 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 106 V C 2.160 178.228 176.094 -0.043 0.000 1.045 106 V CA 0.843 63.118 62.300 -0.041 0.000 1.058 106 V CB -0.465 31.331 31.823 -0.045 0.000 0.689 106 V HN 0.315 nan 8.190 nan 0.000 0.461 107 L N 0.919 122.114 121.223 -0.046 0.000 2.095 107 L HA 0.171 4.510 4.340 -0.000 0.000 0.204 107 L C 2.439 179.294 176.870 -0.025 0.000 1.080 107 L CA 2.144 56.955 54.840 -0.048 0.000 0.759 107 L CB -0.953 41.073 42.059 -0.055 0.000 0.914 107 L HN 0.187 nan 8.230 nan 0.000 0.439 108 A N 0.398 123.212 122.820 -0.010 0.000 1.877 108 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 108 A C -0.029 177.569 177.584 0.023 0.000 1.186 108 A CA 1.794 53.841 52.037 0.017 0.000 0.620 108 A CB -2.095 16.916 19.000 0.019 0.000 0.822 108 A HN 0.429 nan 8.150 nan 0.000 0.443 109 P HA -0.150 nan 4.420 nan 0.000 0.220 109 P C 1.214 178.517 177.300 0.005 0.000 1.144 109 P CA 1.168 64.273 63.100 0.008 0.000 0.800 109 P CB -0.135 31.563 31.700 -0.004 0.000 0.772 110 R N -1.197 119.300 120.500 -0.005 0.000 2.153 110 R HA 0.099 4.439 4.340 -0.000 0.000 0.218 110 R C 0.716 177.021 176.300 0.008 0.000 1.072 110 R CA 0.222 56.315 56.100 -0.012 0.000 0.990 110 R CB -0.421 29.857 30.300 -0.037 0.000 0.889 110 R HN 0.244 nan 8.270 nan 0.000 0.452 111 L N 1.605 122.844 121.223 0.026 0.000 2.369 111 L HA 0.175 4.515 4.340 -0.000 0.000 0.279 111 L C 0.021 176.890 176.870 -0.002 0.000 1.108 111 L CA 0.252 55.124 54.840 0.054 0.000 0.852 111 L CB 1.191 43.318 42.059 0.114 0.000 1.169 111 L HN -0.043 nan 8.230 nan 0.000 0.452 112 T N 0.853 115.328 114.554 -0.132 0.000 2.864 112 T HA 0.403 4.753 4.350 -0.000 0.000 0.299 112 T C 0.838 175.188 174.700 -0.583 0.000 1.166 112 T CA 0.103 62.011 62.100 -0.321 0.000 1.007 112 T CB 2.007 70.829 68.868 -0.077 0.000 1.219 112 T HN 0.583 nan 8.240 nan 0.000 0.506 113 A N 1.322 123.767 122.820 -0.624 0.000 1.908 113 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 113 A C 1.950 179.400 177.584 -0.224 0.000 1.181 113 A CA 1.667 53.484 52.037 -0.366 0.000 0.627 113 A CB -0.399 18.512 19.000 -0.147 0.000 0.818 113 A HN 0.765 nan 8.150 nan 0.000 0.445 114 K N -1.527 118.729 120.400 -0.240 0.000 2.228 114 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 114 K C -0.346 175.861 176.600 -0.655 0.000 1.051 114 K CA 0.929 56.978 56.287 -0.398 0.000 0.960 114 K CB -0.020 32.231 32.500 -0.414 0.000 0.743 114 K HN 0.715 nan 8.250 nan 0.000 0.458 115 H N -0.525 118.513 119.070 -0.054 0.000 2.488 115 H HA 0.120 4.676 4.556 0.000 0.000 0.237 115 H C -2.149 173.175 175.328 -0.006 0.000 1.395 115 H CA -1.506 54.535 56.048 -0.011 0.000 1.491 115 H CB 1.119 30.875 29.762 -0.009 0.000 1.567 115 H HN -0.006 nan 8.280 nan 0.000 0.508 116 P HA -0.143 nan 4.420 nan 0.000 0.229 116 P C -0.231 177.200 177.300 0.220 0.000 1.160 116 P CA 0.928 64.102 63.100 0.123 0.000 0.777 116 P CB 0.476 32.261 31.700 0.143 0.000 0.814 117 Y N 0.524 120.891 120.300 0.112 0.000 2.429 117 Y HA 0.663 5.213 4.550 -0.000 0.000 0.342 117 Y C -1.084 174.887 175.900 0.118 0.000 1.004 117 Y CA -0.988 57.192 58.100 0.132 0.000 1.075 117 Y CB 1.499 40.044 38.460 0.142 0.000 1.214 117 Y HN -0.291 nan 8.280 nan 0.000 0.455 118 D N 2.971 122.882 120.400 -0.815 0.000 2.648 118 D HA 0.298 4.938 4.640 -0.000 0.000 0.244 118 D C -2.040 173.824 176.300 -0.727 0.000 1.244 118 D CA -0.716 52.883 54.000 -0.668 0.000 0.772 118 D CB 1.717 42.363 40.800 -0.257 0.000 1.379 118 D HN 0.602 nan 8.370 nan 0.000 0.428 119 K N 1.578 121.708 120.400 -0.449 0.000 2.371 119 K HA 0.753 5.073 4.320 -0.000 0.000 0.251 119 K C -2.017 174.413 176.600 -0.283 0.000 0.934 119 K CA -0.775 55.278 56.287 -0.389 0.000 0.798 119 K CB 2.110 34.428 32.500 -0.302 0.000 1.204 119 K HN 0.214 nan 8.250 nan 0.000 0.427 120 V N 3.282 123.018 119.914 -0.296 0.000 2.841 120 V HA 0.298 4.418 4.120 -0.000 0.000 0.310 120 V C -1.355 174.624 176.094 -0.191 0.000 1.090 120 V CA -0.681 61.503 62.300 -0.194 0.000 0.930 120 V CB 2.322 34.065 31.823 -0.134 0.000 1.014 120 V HN 0.857 nan 8.190 nan 0.000 0.425 121 Q N 3.525 123.245 119.800 -0.132 0.000 2.294 121 Q HA 0.425 4.765 4.340 -0.000 0.000 0.257 121 Q C -1.253 174.706 176.000 -0.068 0.000 0.955 121 Q CA -0.059 55.688 55.803 -0.094 0.000 0.936 121 Q CB 1.703 30.401 28.738 -0.066 0.000 1.188 121 Q HN 0.785 nan 8.270 nan 0.000 0.420 122 D N 1.196 121.563 120.400 -0.054 0.000 2.970 122 D HA 0.223 4.863 4.640 -0.000 0.000 0.230 122 D C -0.937 175.351 176.300 -0.020 0.000 1.276 122 D CA -0.478 53.499 54.000 -0.038 0.000 0.910 122 D CB 0.793 41.567 40.800 -0.043 0.000 1.590 122 D HN 0.442 nan 8.370 nan 0.000 0.551 123 R N 3.204 123.695 120.500 -0.015 0.000 3.333 123 R HA -0.214 4.126 4.340 -0.000 0.000 0.256 123 R C -0.320 175.983 176.300 0.004 0.000 1.010 123 R CA 0.544 56.641 56.100 -0.005 0.000 0.680 123 R CB -1.860 28.438 30.300 -0.003 0.000 1.102 123 R HN 0.652 nan 8.270 nan 0.000 0.440 124 N N -1.262 117.439 118.700 0.001 0.000 2.708 124 N HA -0.211 4.528 4.740 -0.000 0.000 0.249 124 N C -0.427 175.095 175.510 0.019 0.000 1.097 124 N CA 1.958 55.013 53.050 0.009 0.000 0.710 124 N CB -0.575 37.920 38.487 0.013 0.000 1.032 124 N HN 0.587 nan 8.380 nan 0.000 0.551 125 R N -0.207 120.302 120.500 0.015 0.000 2.888 125 R HA 0.559 4.898 4.340 -0.000 0.000 0.266 125 R C -0.229 176.072 176.300 0.000 0.000 1.020 125 R CA -0.762 55.358 56.100 0.032 0.000 0.963 125 R CB 1.797 32.129 30.300 0.053 0.000 1.197 125 R HN -0.055 nan 8.270 nan 0.000 0.481 126 K N 1.193 121.603 120.400 0.016 0.000 2.221 126 K HA 0.466 4.786 4.320 -0.000 0.000 0.258 126 K C -1.281 175.263 176.600 -0.093 0.000 0.944 126 K CA -0.650 55.578 56.287 -0.097 0.000 0.823 126 K CB 1.371 33.838 32.500 -0.056 0.000 1.113 126 K HN 0.119 nan 8.250 nan 0.000 0.431 127 L N 3.276 124.351 121.223 -0.246 0.000 2.346 127 L HA 0.484 4.824 4.340 -0.000 0.000 0.276 127 L C -1.145 175.529 176.870 -0.326 0.000 1.006 127 L CA -0.582 54.181 54.840 -0.129 0.000 0.817 127 L CB 0.742 42.766 42.059 -0.058 0.000 1.272 127 L HN 0.464 nan 8.230 nan 0.000 0.421 128 Y N 0.547 120.856 120.300 0.015 0.000 2.409 128 Y HA 0.824 5.374 4.550 -0.000 0.000 0.343 128 Y C 0.595 176.517 175.900 0.037 0.000 0.973 128 Y CA -0.994 57.113 58.100 0.011 0.000 1.064 128 Y CB 2.492 41.003 38.460 0.085 0.000 1.207 128 Y HN 0.614 nan 8.280 nan 0.000 0.452 129 G N 1.809 110.669 108.800 0.100 0.000 2.667 129 G HA2 0.662 4.622 3.960 -0.000 0.000 0.298 129 G HA3 0.662 4.622 3.960 -0.000 0.000 0.298 129 G C -2.045 172.970 174.900 0.191 0.000 1.377 129 G CA -1.012 44.159 45.100 0.118 0.000 0.964 129 G HN 0.474 nan 8.290 nan 0.000 0.493 130 R N 0.378 121.021 120.500 0.239 0.000 2.515 130 R HA 0.349 4.689 4.340 -0.000 0.000 0.291 130 R C -1.232 175.205 176.300 0.228 0.000 1.046 130 R CA -0.795 55.474 56.100 0.283 0.000 0.914 130 R CB 0.729 31.220 30.300 0.318 0.000 1.191 130 R HN 0.666 nan 8.270 nan 0.000 0.435 131 H N 6.378 125.517 119.070 0.114 0.000 2.580 131 H HA 0.459 5.015 4.556 -0.001 0.000 0.322 131 H C -0.445 174.923 175.328 0.067 0.000 1.082 131 H CA 0.029 56.124 56.048 0.079 0.000 1.383 131 H CB 0.601 30.402 29.762 0.065 0.000 1.450 131 H HN 0.666 nan 8.280 nan 0.000 0.505 132 I N 1.280 121.747 120.570 -0.172 0.000 3.074 132 I HA 0.430 4.600 4.170 -0.000 0.000 0.310 132 I C -1.084 174.891 176.117 -0.237 0.000 1.153 132 I CA -0.941 60.308 61.300 -0.085 0.000 0.993 132 I CB 2.584 40.574 38.000 -0.015 0.000 1.237 132 I HN 0.324 nan 8.210 nan 0.000 0.443 133 T N 4.453 118.955 114.554 -0.088 0.000 2.779 133 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 133 T C 0.096 174.773 174.700 -0.039 0.000 0.987 133 T CA -0.457 61.599 62.100 -0.073 0.000 0.966 133 T CB 1.313 70.177 68.868 -0.008 0.000 0.933 133 T HN 0.374 nan 8.240 nan 0.000 0.442 134 L N 2.799 123.997 121.223 -0.041 0.000 2.482 134 L HA 0.273 4.613 4.340 -0.000 0.000 0.242 134 L C 1.940 178.801 176.870 -0.014 0.000 1.210 134 L CA -0.754 54.072 54.840 -0.024 0.000 0.819 134 L CB 0.268 42.313 42.059 -0.024 0.000 1.203 134 L HN 0.683 nan 8.230 nan 0.000 0.495 135 N N -1.356 117.338 118.700 -0.010 0.000 2.459 135 N HA -0.177 4.563 4.740 -0.000 0.000 0.181 135 N C 0.959 176.466 175.510 -0.005 0.000 1.046 135 N CA 0.770 53.816 53.050 -0.006 0.000 0.904 135 N CB -0.356 38.128 38.487 -0.005 0.000 0.964 135 N HN 0.459 nan 8.380 nan 0.000 0.444 136 D N 0.337 120.732 120.400 -0.007 0.000 2.172 136 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 136 D C 1.594 177.891 176.300 -0.004 0.000 0.999 136 D CA 2.209 56.206 54.000 -0.006 0.000 0.856 136 D CB -0.626 40.169 40.800 -0.010 0.000 0.934 136 D HN 0.583 nan 8.370 nan 0.000 0.453 137 G N -0.509 108.288 108.800 -0.005 0.000 2.217 137 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 137 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 137 G C 0.266 175.163 174.900 -0.005 0.000 0.990 137 G CA 0.121 45.220 45.100 -0.002 0.000 0.627 137 G HN 0.282 nan 8.290 nan 0.000 0.522 138 N N 0.921 119.613 118.700 -0.013 0.000 2.518 138 N HA 0.542 5.281 4.740 -0.000 0.000 0.283 138 N C -0.267 175.216 175.510 -0.046 0.000 1.119 138 N CA 0.139 53.178 53.050 -0.019 0.000 0.983 138 N CB 1.516 39.994 38.487 -0.015 0.000 1.139 138 N HN 0.177 nan 8.380 nan 0.000 0.465 139 S N 0.269 115.932 115.700 -0.062 0.000 2.541 139 S HA 0.625 5.094 4.470 -0.000 0.000 0.283 139 S C 0.079 174.591 174.600 -0.148 0.000 1.196 139 S CA -0.757 57.347 58.200 -0.160 0.000 1.062 139 S CB 1.112 64.216 63.200 -0.160 0.000 1.009 139 S HN 0.407 nan 8.310 nan 0.000 0.502 140 V N 0.762 120.549 119.914 -0.211 0.000 3.114 140 V HA 0.703 4.822 4.120 -0.000 0.000 0.308 140 V C -1.478 174.549 176.094 -0.111 0.000 1.168 140 V CA -1.120 61.114 62.300 -0.109 0.000 1.015 140 V CB 1.912 33.704 31.823 -0.052 0.000 1.050 140 V HN 0.730 nan 8.190 nan 0.000 0.433 141 K N 2.088 122.483 120.400 -0.008 0.000 2.425 141 K HA 0.694 5.014 4.320 -0.000 0.000 0.259 141 K C -1.173 175.473 176.600 0.078 0.000 0.978 141 K CA -0.605 55.715 56.287 0.055 0.000 0.883 141 K CB 2.043 34.596 32.500 0.088 0.000 1.110 141 K HN 0.649 nan 8.250 nan 0.000 0.436 142 V N 4.030 124.001 119.914 0.095 0.000 2.461 142 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 142 V C -0.119 176.065 176.094 0.150 0.000 1.047 142 V CA -0.643 61.726 62.300 0.115 0.000 0.955 142 V CB 1.256 33.146 31.823 0.112 0.000 0.988 142 V HN 0.409 nan 8.190 nan 0.000 0.471 143 V N 4.469 124.483 119.914 0.165 0.000 2.588 143 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 143 V C 0.133 176.361 176.094 0.222 0.000 1.042 143 V CA -0.452 61.958 62.300 0.183 0.000 0.877 143 V CB 2.381 34.299 31.823 0.158 0.000 0.996 143 V HN 1.005 nan 8.190 nan 0.000 0.425 144 T N 2.833 117.526 114.554 0.232 0.000 2.912 144 T HA 0.877 5.227 4.350 -0.000 0.000 0.288 144 T C -0.744 174.127 174.700 0.285 0.000 1.030 144 T CA -0.671 61.578 62.100 0.248 0.000 1.020 144 T CB 1.852 70.826 68.868 0.176 0.000 1.056 144 T HN 0.393 nan 8.240 nan 0.000 0.480 145 I N 1.878 122.632 120.570 0.306 0.000 2.582 145 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 145 I C 0.633 176.918 176.117 0.280 0.000 1.066 145 I CA -1.118 60.356 61.300 0.290 0.000 1.053 145 I CB 2.462 40.644 38.000 0.304 0.000 1.241 145 I HN 0.928 nan 8.210 nan 0.000 0.421 146 S N 0.000 115.823 115.700 0.205 0.000 2.498 146 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 146 S CA 0.000 58.259 58.200 0.098 0.000 1.107 146 S CB 0.000 63.267 63.200 0.113 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517