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 3lel_1_E DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.325 177.300 0.042 0.000 1.155 38 P CA 0.000 63.111 63.100 0.019 0.000 0.800 38 P CB 0.000 31.703 31.700 0.005 0.000 0.726 39 H N 2.205 121.218 119.070 -0.094 0.000 2.604 39 H HA 0.430 4.986 4.556 -0.000 0.000 0.306 39 H C -0.429 174.775 175.328 -0.207 0.000 1.075 39 H CA -0.406 55.545 56.048 -0.162 0.000 1.357 39 H CB 1.120 30.760 29.762 -0.203 0.000 1.426 39 H HN 0.166 nan 8.280 nan 0.000 0.470 40 R N 4.617 124.839 120.500 -0.464 0.000 2.494 40 R HA 0.181 4.521 4.340 0.000 0.000 0.305 40 R C -1.105 174.869 176.300 -0.543 0.000 0.959 40 R CA -0.788 55.082 56.100 -0.385 0.000 0.864 40 R CB 1.733 31.936 30.300 -0.163 0.000 1.159 40 R HN 0.550 nan 8.270 nan 0.000 0.446 41 Y N 1.478 121.626 120.300 -0.252 0.000 2.319 41 Y HA 0.198 4.748 4.550 0.000 0.000 0.328 41 Y C 0.961 176.795 175.900 -0.110 0.000 1.133 41 Y CA -0.305 57.682 58.100 -0.189 0.000 1.265 41 Y CB 0.896 39.281 38.460 -0.124 0.000 1.218 41 Y HN 0.266 nan 8.280 nan 0.000 0.508 42 R N 3.911 124.469 120.500 0.098 0.000 2.590 42 R HA 0.114 4.454 4.340 0.000 0.000 0.274 42 R C -2.451 173.876 176.300 0.045 0.000 1.061 42 R CA -1.370 54.758 56.100 0.047 0.000 1.081 42 R CB -0.086 30.238 30.300 0.039 0.000 0.984 42 R HN 0.353 nan 8.270 nan 0.000 0.448 43 P HA -0.014 nan 4.420 nan 0.000 0.260 43 P C -0.097 177.204 177.300 0.002 0.000 1.172 43 P CA 0.968 64.073 63.100 0.009 0.000 0.760 43 P CB 0.595 32.296 31.700 0.002 0.000 0.773 44 G N 2.081 110.876 108.800 -0.009 0.000 2.291 44 G HA2 -0.204 3.756 3.960 0.000 0.000 0.271 44 G HA3 -0.204 3.756 3.960 0.000 0.000 0.271 44 G C 0.536 175.421 174.900 -0.025 0.000 1.099 44 G CA 0.297 45.386 45.100 -0.019 0.000 0.919 44 G HN 0.493 nan 8.290 nan 0.000 0.496 45 T N -1.504 113.025 114.554 -0.042 0.000 3.057 45 T HA 0.138 4.488 4.350 0.000 0.000 0.254 45 T C 2.389 176.998 174.700 -0.152 0.000 0.965 45 T CA 0.876 62.928 62.100 -0.079 0.000 0.978 45 T CB 0.215 69.047 68.868 -0.059 0.000 1.169 45 T HN 0.257 nan 8.240 nan 0.000 0.489 46 V N 2.536 122.351 119.914 -0.166 0.000 2.343 46 V HA -0.122 3.998 4.120 0.000 0.000 0.247 46 V C 2.973 179.016 176.094 -0.084 0.000 1.051 46 V CA 1.991 64.192 62.300 -0.165 0.000 1.036 46 V CB -1.234 30.522 31.823 -0.113 0.000 0.654 46 V HN 0.551 nan 8.190 nan 0.000 0.451 47 A N 0.114 122.900 122.820 -0.057 0.000 1.859 47 A HA -0.263 4.057 4.320 0.000 0.000 0.218 47 A C 2.246 179.812 177.584 -0.030 0.000 1.209 47 A CA 2.378 54.393 52.037 -0.037 0.000 0.639 47 A CB -0.820 18.158 19.000 -0.038 0.000 0.835 47 A HN 0.476 nan 8.150 nan 0.000 0.450 48 L N -1.167 120.032 121.223 -0.039 0.000 2.079 48 L HA -0.213 4.127 4.340 0.000 0.000 0.210 48 L C 2.852 179.701 176.870 -0.034 0.000 1.081 48 L CA 1.787 56.608 54.840 -0.032 0.000 0.752 48 L CB -0.419 41.620 42.059 -0.033 0.000 0.896 48 L HN 0.499 nan 8.230 nan 0.000 0.433 49 R N 0.332 120.795 120.500 -0.062 0.000 2.096 49 R HA -0.193 4.147 4.340 0.000 0.000 0.235 49 R C 1.973 178.251 176.300 -0.037 0.000 1.127 49 R CA 1.599 57.657 56.100 -0.070 0.000 0.968 49 R CB -0.062 30.163 30.300 -0.126 0.000 0.861 49 R HN 0.467 nan 8.270 nan 0.000 0.440 50 E N 0.039 120.240 120.200 0.002 0.000 2.208 50 E HA -0.124 4.226 4.350 0.000 0.000 0.193 50 E C 2.004 178.696 176.600 0.155 0.000 0.988 50 E CA 0.928 57.388 56.400 0.101 0.000 0.828 50 E CB 0.017 29.796 29.700 0.133 0.000 0.763 50 E HN 0.411 nan 8.360 nan 0.000 0.478 51 I N 1.061 121.673 120.570 0.070 0.000 2.113 51 I HA -0.290 3.880 4.170 0.000 0.000 0.238 51 I C 2.511 178.663 176.117 0.058 0.000 1.070 51 I CA 1.230 62.570 61.300 0.067 0.000 1.332 51 I CB -0.240 37.773 38.000 0.022 0.000 1.044 51 I HN 0.034 nan 8.210 nan 0.000 0.402 52 R N 0.264 120.772 120.500 0.014 0.000 2.083 52 R HA -0.198 4.142 4.340 0.000 0.000 0.237 52 R C 2.442 178.723 176.300 -0.032 0.000 1.137 52 R CA 1.311 57.406 56.100 -0.007 0.000 0.951 52 R CB -0.607 29.679 30.300 -0.023 0.000 0.851 52 R HN 0.345 nan 8.270 nan 0.000 0.434 53 R N 0.501 120.958 120.500 -0.071 0.000 2.112 53 R HA -0.222 4.118 4.340 0.000 0.000 0.242 53 R C 1.847 178.004 176.300 -0.237 0.000 1.137 53 R CA 2.004 57.991 56.100 -0.189 0.000 0.944 53 R CB -0.368 29.759 30.300 -0.289 0.000 0.857 53 R HN 0.315 nan 8.270 nan 0.000 0.435 54 Y N 0.070 120.359 120.300 -0.018 0.000 2.519 54 Y HA -0.027 4.523 4.550 0.001 0.000 0.287 54 Y C 2.449 178.344 175.900 -0.008 0.000 1.128 54 Y CA 0.815 58.907 58.100 -0.012 0.000 1.282 54 Y CB 0.264 38.717 38.460 -0.011 0.000 1.027 54 Y HN 0.247 nan 8.280 nan 0.000 0.551 55 Q N -0.101 119.762 119.800 0.104 0.000 2.212 55 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 55 Q C 1.991 178.008 176.000 0.028 0.000 0.950 55 Q CA 0.779 56.619 55.803 0.063 0.000 0.863 55 Q CB 0.065 28.829 28.738 0.044 0.000 0.944 55 Q HN 0.306 nan 8.270 nan 0.000 0.465 56 K N 0.721 121.121 120.400 0.000 0.000 2.288 56 K HA -0.046 4.274 4.320 0.000 0.000 0.201 56 K C 0.588 177.176 176.600 -0.020 0.000 1.048 56 K CA 0.734 57.010 56.287 -0.018 0.000 0.956 56 K CB 0.292 32.768 32.500 -0.040 0.000 0.746 56 K HN 0.134 nan 8.250 nan 0.000 0.461 57 S N -1.530 114.159 115.700 -0.019 0.000 2.739 57 S HA 0.242 4.712 4.470 0.000 0.000 0.306 57 S C 0.467 175.080 174.600 0.023 0.000 1.115 57 S CA -0.272 57.919 58.200 -0.015 0.000 0.985 57 S CB 1.750 64.917 63.200 -0.056 0.000 1.133 57 S HN 0.162 nan 8.310 nan 0.000 0.541 58 T N -2.582 111.984 114.554 0.020 0.000 3.144 58 T HA 0.217 4.567 4.350 0.000 0.000 0.290 58 T C 0.418 175.133 174.700 0.026 0.000 0.966 58 T CA -0.226 61.890 62.100 0.026 0.000 0.907 58 T CB -0.297 68.579 68.868 0.012 0.000 1.152 58 T HN 0.810 nan 8.240 nan 0.000 0.532 59 E N 1.781 122.002 120.200 0.034 0.000 2.447 59 E HA 0.116 4.466 4.350 0.000 0.000 0.259 59 E C -0.626 175.994 176.600 0.034 0.000 1.196 59 E CA -0.444 55.975 56.400 0.031 0.000 0.995 59 E CB 0.432 30.155 29.700 0.038 0.000 0.974 59 E HN 0.158 nan 8.360 nan 0.000 0.465 60 L N 1.096 122.323 121.223 0.007 0.000 2.334 60 L HA 0.162 4.502 4.340 0.000 0.000 0.277 60 L C 1.090 177.960 176.870 0.001 0.000 1.075 60 L CA -0.063 54.764 54.840 -0.023 0.000 0.804 60 L CB 0.844 42.857 42.059 -0.077 0.000 1.174 60 L HN 0.599 nan 8.230 nan 0.000 0.438 61 L N 3.010 124.224 121.223 -0.015 0.000 2.590 61 L HA 0.321 4.661 4.340 0.000 0.000 0.227 61 L C 0.303 177.162 176.870 -0.018 0.000 1.099 61 L CA 0.106 54.938 54.840 -0.013 0.000 0.872 61 L CB -0.032 41.979 42.059 -0.080 0.000 1.088 61 L HN 0.391 nan 8.230 nan 0.000 0.479 62 I N 0.282 120.838 120.570 -0.023 0.000 2.428 62 I HA 0.256 4.426 4.170 0.000 0.000 0.296 62 I C 0.364 176.488 176.117 0.012 0.000 0.985 62 I CA -0.800 60.507 61.300 0.011 0.000 1.260 62 I CB 0.897 38.923 38.000 0.043 0.000 1.389 62 I HN -0.009 nan 8.210 nan 0.000 0.484 63 R N 4.368 124.894 120.500 0.043 0.000 2.537 63 R HA 0.085 4.425 4.340 0.000 0.000 0.280 63 R C 1.087 177.425 176.300 0.063 0.000 1.058 63 R CA -0.270 55.856 56.100 0.044 0.000 1.057 63 R CB 0.444 30.772 30.300 0.046 0.000 0.973 63 R HN 0.509 nan 8.270 nan 0.000 0.438 64 K N 1.931 122.357 120.400 0.042 0.000 2.034 64 K HA -0.212 4.108 4.320 0.000 0.000 0.214 64 K C 1.855 178.513 176.600 0.097 0.000 1.051 64 K CA 1.489 57.808 56.287 0.052 0.000 0.931 64 K CB -0.329 32.190 32.500 0.031 0.000 0.715 64 K HN 0.366 nan 8.250 nan 0.000 0.446 65 L N 1.109 122.373 121.223 0.069 0.000 2.023 65 L HA -0.059 4.281 4.340 0.000 0.000 0.205 65 L C -1.121 175.783 176.870 0.056 0.000 1.073 65 L CA 1.531 56.404 54.840 0.055 0.000 0.745 65 L CB -1.293 40.787 42.059 0.035 0.000 0.900 65 L HN 0.065 nan 8.230 nan 0.000 0.435 66 P HA -0.257 nan 4.420 nan 0.000 0.213 66 P C 1.748 179.078 177.300 0.050 0.000 1.170 66 P CA 1.772 64.900 63.100 0.047 0.000 0.902 66 P CB -0.319 31.417 31.700 0.060 0.000 0.789 67 F N 0.457 120.393 119.950 -0.025 0.000 2.120 67 F HA -0.265 4.263 4.527 0.001 0.000 0.300 67 F C 2.473 178.236 175.800 -0.062 0.000 1.095 67 F CA 1.752 59.731 58.000 -0.035 0.000 1.249 67 F CB -0.641 38.342 39.000 -0.029 0.000 0.995 67 F HN -0.084 nan 8.300 nan 0.000 0.480 68 Q N 0.252 120.109 119.800 0.094 0.000 2.124 68 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 68 Q C 2.375 178.280 176.000 -0.158 0.000 0.977 68 Q CA 1.473 57.261 55.803 -0.026 0.000 0.850 68 Q CB -0.090 28.665 28.738 0.029 0.000 0.901 68 Q HN 0.475 nan 8.270 nan 0.000 0.429 69 R N -0.058 120.375 120.500 -0.112 0.000 2.070 69 R HA -0.154 4.186 4.340 0.000 0.000 0.233 69 R C 2.431 178.630 176.300 -0.168 0.000 1.137 69 R CA 1.190 57.224 56.100 -0.109 0.000 0.945 69 R CB -0.497 29.767 30.300 -0.060 0.000 0.845 69 R HN 0.207 nan 8.270 nan 0.000 0.430 70 L N 1.011 122.098 121.223 -0.227 0.000 2.051 70 L HA -0.220 4.120 4.340 0.000 0.000 0.214 70 L C 2.149 178.831 176.870 -0.314 0.000 1.076 70 L CA 1.608 56.285 54.840 -0.271 0.000 0.758 70 L CB -0.425 41.421 42.059 -0.356 0.000 0.890 70 L HN -0.034 nan 8.230 nan 0.000 0.433 71 V N -0.234 119.408 119.914 -0.453 0.000 2.261 71 V HA -0.306 3.814 4.120 0.000 0.000 0.246 71 V C 2.725 178.651 176.094 -0.280 0.000 1.047 71 V CA 2.143 64.189 62.300 -0.423 0.000 1.015 71 V CB -0.623 30.861 31.823 -0.564 0.000 0.642 71 V HN 0.464 nan 8.190 nan 0.000 0.446 72 R N -0.324 120.018 120.500 -0.264 0.000 2.081 72 R HA -0.197 4.143 4.340 0.000 0.000 0.235 72 R C 2.334 178.638 176.300 0.006 0.000 1.131 72 R CA 1.660 57.714 56.100 -0.076 0.000 0.960 72 R CB -0.434 29.838 30.300 -0.046 0.000 0.856 72 R HN 0.690 nan 8.270 nan 0.000 0.436 73 E N 1.211 121.383 120.200 -0.047 0.000 2.038 73 E HA -0.207 4.143 4.350 0.000 0.000 0.195 73 E C 2.010 178.599 176.600 -0.017 0.000 1.000 73 E CA 1.385 57.765 56.400 -0.033 0.000 0.803 73 E CB -0.076 29.590 29.700 -0.056 0.000 0.750 73 E HN 0.272 nan 8.360 nan 0.000 0.448 74 I N 1.070 121.633 120.570 -0.012 0.000 2.202 74 I HA -0.218 3.952 4.170 0.000 0.000 0.242 74 I C 2.587 178.794 176.117 0.150 0.000 1.091 74 I CA 0.960 62.286 61.300 0.043 0.000 1.368 74 I CB -0.413 37.632 38.000 0.074 0.000 1.058 74 I HN 0.170 nan 8.210 nan 0.000 0.410 75 A N -0.096 122.865 122.820 0.236 0.000 2.186 75 A HA -0.263 4.057 4.320 0.000 0.000 0.219 75 A C 2.250 179.998 177.584 0.274 0.000 1.159 75 A CA 1.498 53.778 52.037 0.405 0.000 0.680 75 A CB -0.663 18.665 19.000 0.547 0.000 0.787 75 A HN 0.535 nan 8.150 nan 0.000 0.467 76 Q N -0.555 119.307 119.800 0.103 0.000 2.187 76 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 76 Q C 0.565 176.505 176.000 -0.100 0.000 0.957 76 Q CA 1.222 57.036 55.803 0.017 0.000 0.857 76 Q CB 0.046 28.781 28.738 -0.006 0.000 0.929 76 Q HN 0.627 nan 8.270 nan 0.000 0.453 77 D N -0.769 119.449 120.400 -0.303 0.000 2.378 77 D HA -0.078 4.562 4.640 0.000 0.000 0.227 77 D C 0.406 176.296 176.300 -0.683 0.000 1.012 77 D CA 0.797 54.467 54.000 -0.550 0.000 0.905 77 D CB 0.083 40.418 40.800 -0.775 0.000 0.895 77 D HN 0.312 nan 8.370 nan 0.000 0.532 78 F N -0.380 119.576 119.950 0.010 0.000 2.711 78 F HA 0.311 4.838 4.527 -0.000 0.000 0.296 78 F C 0.770 176.568 175.800 -0.003 0.000 1.096 78 F CA -0.479 57.523 58.000 0.003 0.000 1.280 78 F CB 0.700 39.705 39.000 0.008 0.000 1.060 78 F HN -0.313 nan 8.300 nan 0.000 0.608 79 K N 0.658 121.136 120.400 0.131 0.000 2.561 79 K HA 0.297 4.617 4.320 0.000 0.000 0.254 79 K C -0.554 176.069 176.600 0.037 0.000 0.942 79 K CA -0.416 55.912 56.287 0.068 0.000 0.818 79 K CB 1.193 33.728 32.500 0.058 0.000 1.306 79 K HN 0.030 nan 8.250 nan 0.000 0.435 80 T N 0.861 115.424 114.554 0.015 0.000 2.913 80 T HA 0.287 4.637 4.350 0.000 0.000 0.297 80 T C -0.539 174.167 174.700 0.010 0.000 1.029 80 T CA -0.245 61.861 62.100 0.009 0.000 1.104 80 T CB 0.449 69.317 68.868 -0.000 0.000 0.964 80 T HN 0.676 nan 8.240 nan 0.000 0.532 81 D N 0.932 121.341 120.400 0.016 0.000 2.803 81 D HA -0.135 4.505 4.640 0.000 0.000 0.233 81 D C -0.145 176.153 176.300 -0.003 0.000 1.182 81 D CA 0.480 54.488 54.000 0.013 0.000 0.726 81 D CB -1.198 39.605 40.800 0.005 0.000 0.987 81 D HN 0.604 nan 8.370 nan 0.000 0.412 82 L N -0.023 121.199 121.223 -0.001 0.000 2.468 82 L HA 0.423 4.763 4.340 0.000 0.000 0.254 82 L C 1.343 178.166 176.870 -0.078 0.000 1.171 82 L CA -0.382 54.408 54.840 -0.084 0.000 0.809 82 L CB 0.813 42.776 42.059 -0.160 0.000 1.155 82 L HN -0.031 nan 8.230 nan 0.000 0.473 83 R N 0.504 120.894 120.500 -0.184 0.000 2.807 83 R HA 0.549 4.889 4.340 0.000 0.000 0.276 83 R C -1.693 174.437 176.300 -0.284 0.000 0.979 83 R CA -0.630 55.406 56.100 -0.106 0.000 0.928 83 R CB 2.068 32.342 30.300 -0.044 0.000 1.191 83 R HN 0.281 nan 8.270 nan 0.000 0.471 84 F N 1.155 121.116 119.950 0.019 0.000 2.507 84 F HA 0.271 4.797 4.527 -0.000 0.000 0.328 84 F C 0.307 176.120 175.800 0.023 0.000 1.136 84 F CA -0.672 57.342 58.000 0.023 0.000 0.930 84 F CB 2.112 41.129 39.000 0.029 0.000 1.166 84 F HN 0.205 nan 8.300 nan 0.000 0.436 85 Q N 1.475 121.385 119.800 0.184 0.000 2.361 85 Q HA 0.036 4.376 4.340 0.000 0.000 0.276 85 Q C 1.395 177.480 176.000 0.143 0.000 1.022 85 Q CA 0.403 56.281 55.803 0.124 0.000 0.898 85 Q CB 1.259 30.045 28.738 0.081 0.000 1.246 85 Q HN 0.915 nan 8.270 nan 0.000 0.410 86 S N 0.951 116.710 115.700 0.098 0.000 2.374 86 S HA -0.237 4.233 4.470 0.000 0.000 0.227 86 S C 1.799 176.443 174.600 0.073 0.000 1.037 86 S CA 1.881 60.129 58.200 0.080 0.000 1.024 86 S CB -0.315 62.918 63.200 0.055 0.000 0.861 86 S HN 0.713 nan 8.310 nan 0.000 0.456 87 S N 1.778 117.518 115.700 0.066 0.000 2.461 87 S HA 0.379 4.849 4.470 0.000 0.000 0.228 87 S C 2.019 176.660 174.600 0.070 0.000 1.005 87 S CA 0.471 58.703 58.200 0.053 0.000 0.942 87 S CB -0.651 62.573 63.200 0.040 0.000 0.776 87 S HN 0.814 nan 8.310 nan 0.000 0.514 88 A N 1.561 124.445 122.820 0.106 0.000 1.969 88 A HA 0.148 4.468 4.320 0.000 0.000 0.218 88 A C 2.271 179.949 177.584 0.156 0.000 1.169 88 A CA 1.378 53.501 52.037 0.144 0.000 0.635 88 A CB -0.828 18.296 19.000 0.206 0.000 0.810 88 A HN 0.433 nan 8.150 nan 0.000 0.445 89 V N -0.375 119.619 119.914 0.132 0.000 2.283 89 V HA -0.230 3.890 4.120 0.000 0.000 0.243 89 V C 2.605 178.755 176.094 0.094 0.000 1.039 89 V CA 1.750 64.102 62.300 0.087 0.000 1.016 89 V CB -0.694 31.152 31.823 0.038 0.000 0.650 89 V HN 0.454 nan 8.190 nan 0.000 0.449 90 M N 0.334 119.964 119.600 0.050 0.000 2.106 90 M HA -0.210 4.270 4.480 0.000 0.000 0.259 90 M C 2.415 178.707 176.300 -0.014 0.000 1.068 90 M CA 2.303 57.601 55.300 -0.004 0.000 1.100 90 M CB -1.581 31.019 32.600 -0.000 0.000 1.351 90 M HN 0.429 nan 8.290 nan 0.000 0.404 91 A N -0.021 122.813 122.820 0.023 0.000 1.917 91 A HA -0.183 4.137 4.320 0.000 0.000 0.219 91 A C 2.341 179.940 177.584 0.026 0.000 1.182 91 A CA 1.587 53.637 52.037 0.022 0.000 0.633 91 A CB -0.917 18.107 19.000 0.040 0.000 0.819 91 A HN 0.493 nan 8.150 nan 0.000 0.448 92 L N -1.315 119.950 121.223 0.070 0.000 2.072 92 L HA -0.195 4.145 4.340 0.000 0.000 0.205 92 L C 2.895 179.817 176.870 0.087 0.000 1.079 92 L CA 1.669 56.585 54.840 0.127 0.000 0.752 92 L CB -0.423 41.767 42.059 0.219 0.000 0.906 92 L HN 0.601 nan 8.230 nan 0.000 0.436 93 Q N -0.098 119.611 119.800 -0.152 0.000 2.084 93 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 93 Q C 2.073 177.869 176.000 -0.341 0.000 0.978 93 Q CA 1.409 56.752 55.803 -0.766 0.000 0.844 93 Q CB 0.137 28.205 28.738 -1.117 0.000 0.898 93 Q HN 0.389 nan 8.270 nan 0.000 0.426 94 E N 0.255 120.350 120.200 -0.175 0.000 2.038 94 E HA -0.223 4.127 4.350 0.000 0.000 0.195 94 E C 1.929 178.502 176.600 -0.045 0.000 1.000 94 E CA 1.296 57.639 56.400 -0.096 0.000 0.803 94 E CB -0.350 29.317 29.700 -0.055 0.000 0.750 94 E HN 0.499 nan 8.360 nan 0.000 0.448 95 A N 1.193 124.004 122.820 -0.016 0.000 1.877 95 A HA -0.188 4.132 4.320 0.000 0.000 0.216 95 A C 2.529 180.150 177.584 0.061 0.000 1.186 95 A CA 2.000 54.047 52.037 0.018 0.000 0.620 95 A CB -0.643 18.362 19.000 0.007 0.000 0.822 95 A HN 0.196 nan 8.150 nan 0.000 0.443 96 S N -0.184 115.555 115.700 0.065 0.000 2.365 96 S HA -0.240 4.230 4.470 0.000 0.000 0.221 96 S C 1.887 176.554 174.600 0.112 0.000 1.037 96 S CA 1.735 60.020 58.200 0.141 0.000 1.060 96 S CB -0.510 62.821 63.200 0.217 0.000 0.974 96 S HN 0.691 nan 8.310 nan 0.000 0.427 97 E N 0.937 121.136 120.200 -0.001 0.000 2.118 97 E HA -0.147 4.203 4.350 0.000 0.000 0.195 97 E C 2.367 178.966 176.600 -0.001 0.000 0.992 97 E CA 0.946 57.333 56.400 -0.022 0.000 0.804 97 E CB -0.280 29.376 29.700 -0.073 0.000 0.741 97 E HN 0.506 nan 8.360 nan 0.000 0.458 98 A N 0.875 123.706 122.820 0.019 0.000 1.883 98 A HA -0.233 4.087 4.320 0.000 0.000 0.217 98 A C 2.048 179.663 177.584 0.051 0.000 1.186 98 A CA 1.588 53.643 52.037 0.031 0.000 0.624 98 A CB -0.796 18.225 19.000 0.036 0.000 0.822 98 A HN 0.430 nan 8.150 nan 0.000 0.444 99 Y N 0.423 120.692 120.300 -0.051 0.000 2.163 99 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 99 Y C 1.910 177.738 175.900 -0.119 0.000 1.136 99 Y CA 1.716 59.776 58.100 -0.066 0.000 1.147 99 Y CB -0.362 38.066 38.460 -0.053 0.000 0.987 99 Y HN 0.184 nan 8.280 nan 0.000 0.509 100 L N -0.829 120.226 121.223 -0.279 0.000 2.275 100 L HA -0.167 4.173 4.340 0.000 0.000 0.215 100 L C 2.160 178.729 176.870 -0.501 0.000 1.119 100 L CA 0.768 55.285 54.840 -0.539 0.000 0.790 100 L CB -0.463 41.398 42.059 -0.331 0.000 0.919 100 L HN 0.200 nan 8.230 nan 0.000 0.443 101 V N -0.374 119.420 119.914 -0.201 0.000 2.535 101 V HA -0.120 4.000 4.120 0.000 0.000 0.246 101 V C 2.672 178.728 176.094 -0.064 0.000 1.045 101 V CA 1.402 63.677 62.300 -0.042 0.000 1.058 101 V CB -0.369 31.461 31.823 0.012 0.000 0.689 101 V HN 0.428 nan 8.190 nan 0.000 0.461 102 A N 0.046 122.794 122.820 -0.120 0.000 1.908 102 A HA -0.204 4.116 4.320 0.000 0.000 0.218 102 A C 2.146 179.637 177.584 -0.155 0.000 1.181 102 A CA 2.098 54.075 52.037 -0.100 0.000 0.627 102 A CB -0.527 18.433 19.000 -0.068 0.000 0.818 102 A HN 0.429 nan 8.150 nan 0.000 0.445 103 L N -1.151 119.867 121.223 -0.341 0.000 2.044 103 L HA 0.038 4.378 4.340 0.000 0.000 0.205 103 L C 2.226 179.011 176.870 -0.142 0.000 1.075 103 L CA 1.616 56.248 54.840 -0.347 0.000 0.747 103 L CB -0.997 40.679 42.059 -0.638 0.000 0.903 103 L HN 0.457 nan 8.230 nan 0.000 0.435 104 F N 0.195 120.062 119.950 -0.138 0.000 2.161 104 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 104 F C 2.409 178.170 175.800 -0.065 0.000 1.089 104 F CA 1.126 59.072 58.000 -0.090 0.000 1.282 104 F CB -0.146 38.804 39.000 -0.083 0.000 1.010 104 F HN 0.235 nan 8.300 nan 0.000 0.485 105 E N 0.338 120.612 120.200 0.123 0.000 2.070 105 E HA -0.242 4.108 4.350 0.000 0.000 0.197 105 E C 1.705 178.327 176.600 0.037 0.000 1.004 105 E CA 1.630 58.065 56.400 0.058 0.000 0.805 105 E CB -0.195 29.521 29.700 0.027 0.000 0.744 105 E HN 0.394 nan 8.360 nan 0.000 0.451 106 D N -0.022 120.388 120.400 0.017 0.000 2.084 106 D HA -0.111 4.529 4.640 0.000 0.000 0.196 106 D C 2.052 178.364 176.300 0.021 0.000 0.985 106 D CA 1.424 55.426 54.000 0.004 0.000 0.826 106 D CB -0.754 40.035 40.800 -0.019 0.000 0.978 106 D HN 0.076 nan 8.370 nan 0.000 0.456 107 T N 1.073 115.655 114.554 0.046 0.000 2.649 107 T HA -0.257 4.093 4.350 0.000 0.000 0.268 107 T C 1.724 176.458 174.700 0.056 0.000 1.036 107 T CA 1.805 63.948 62.100 0.072 0.000 1.157 107 T CB -0.495 68.469 68.868 0.160 0.000 0.861 107 T HN 0.089 nan 8.240 nan 0.000 0.445 108 N N 0.358 119.090 118.700 0.054 0.000 2.223 108 N HA -0.042 4.698 4.740 0.000 0.000 0.185 108 N C 1.394 176.921 175.510 0.028 0.000 1.016 108 N CA 0.611 53.677 53.050 0.027 0.000 0.863 108 N CB -0.346 38.152 38.487 0.018 0.000 0.983 108 N HN 0.136 nan 8.380 nan 0.000 0.429 109 L N -0.341 120.898 121.223 0.027 0.000 2.395 109 L HA 0.049 4.389 4.340 0.000 0.000 0.218 109 L C 1.811 178.706 176.870 0.041 0.000 1.130 109 L CA 0.618 55.473 54.840 0.025 0.000 0.826 109 L CB -0.778 41.282 42.059 0.001 0.000 0.941 109 L HN 0.314 nan 8.230 nan 0.000 0.451 110 C N -1.662 117.665 119.300 0.044 0.000 2.538 110 C HA 0.137 4.597 4.460 0.000 0.000 0.281 110 C C 2.898 177.950 174.990 0.104 0.000 1.320 110 C CA 0.247 59.309 59.018 0.074 0.000 1.714 110 C CB -0.968 26.799 27.740 0.046 0.000 2.095 110 C HN 0.566 nan 8.230 nan 0.000 0.497 111 A N 1.398 124.255 122.820 0.062 0.000 1.884 111 A HA -0.231 4.089 4.320 0.000 0.000 0.219 111 A C 1.968 179.582 177.584 0.051 0.000 1.197 111 A CA 2.155 54.219 52.037 0.045 0.000 0.637 111 A CB -0.824 18.189 19.000 0.021 0.000 0.827 111 A HN 0.611 nan 8.150 nan 0.000 0.450 112 I N -1.609 118.995 120.570 0.056 0.000 2.361 112 I HA -0.269 3.901 4.170 0.000 0.000 0.251 112 I C 2.461 178.629 176.117 0.085 0.000 1.133 112 I CA 1.705 63.037 61.300 0.054 0.000 1.413 112 I CB -0.512 37.516 38.000 0.047 0.000 1.073 112 I HN 0.529 nan 8.210 nan 0.000 0.424 113 H N 1.469 120.540 119.070 0.002 0.000 2.387 113 H HA -0.087 4.469 4.556 0.000 0.000 0.299 113 H C 1.879 177.208 175.328 0.002 0.000 1.099 113 H CA 1.577 57.627 56.048 0.002 0.000 1.315 113 H CB 0.062 29.826 29.762 0.004 0.000 1.380 113 H HN 0.306 nan 8.280 nan 0.000 0.513 114 A N -0.107 122.696 122.820 -0.027 0.000 2.411 114 A HA 0.210 4.530 4.320 0.000 0.000 0.251 114 A C 0.564 178.116 177.584 -0.052 0.000 1.317 114 A CA 0.252 52.242 52.037 -0.078 0.000 0.904 114 A CB -0.313 18.676 19.000 -0.018 0.000 0.993 114 A HN 0.481 nan 8.150 nan 0.000 0.504 115 K N -0.712 119.662 120.400 -0.043 0.000 3.069 115 K HA -0.196 4.124 4.320 0.000 0.000 0.267 115 K C -0.006 176.586 176.600 -0.014 0.000 1.082 115 K CA 1.201 57.472 56.287 -0.026 0.000 0.782 115 K CB -1.597 30.883 32.500 -0.035 0.000 1.230 115 K HN 0.722 nan 8.250 nan 0.000 0.488 116 R N -0.302 120.195 120.500 -0.005 0.000 2.598 116 R HA 0.434 4.774 4.340 0.000 0.000 0.279 116 R C 1.247 177.546 176.300 -0.002 0.000 0.984 116 R CA -0.069 56.029 56.100 -0.004 0.000 0.999 116 R CB 1.279 31.578 30.300 -0.001 0.000 1.114 116 R HN 0.081 nan 8.270 nan 0.000 0.493 117 V N -2.478 117.432 119.914 -0.008 0.000 3.605 117 V HA 0.186 4.306 4.120 0.000 0.000 0.284 117 V C 0.249 176.330 176.094 -0.022 0.000 1.386 117 V CA 0.179 62.472 62.300 -0.012 0.000 1.053 117 V CB 0.951 32.766 31.823 -0.014 0.000 0.857 117 V HN 0.571 nan 8.190 nan 0.000 0.436 118 T N 5.041 119.583 114.554 -0.021 0.000 2.753 118 T HA 0.626 4.976 4.350 0.000 0.000 0.297 118 T C 0.187 174.872 174.700 -0.025 0.000 0.981 118 T CA -0.152 61.930 62.100 -0.029 0.000 0.956 118 T CB 1.071 69.924 68.868 -0.024 0.000 0.936 118 T HN 0.575 nan 8.240 nan 0.000 0.463 119 I N 1.344 121.890 120.570 -0.040 0.000 2.892 119 I HA 0.474 4.644 4.170 0.000 0.000 0.287 119 I C -0.194 175.915 176.117 -0.013 0.000 1.205 119 I CA -0.188 61.097 61.300 -0.024 0.000 1.409 119 I CB 0.288 38.261 38.000 -0.045 0.000 1.367 119 I HN 0.520 nan 8.210 nan 0.000 0.597 120 M N 4.083 123.689 119.600 0.011 0.000 2.569 120 M HA 0.345 4.825 4.480 0.000 0.000 0.279 120 M C -2.104 174.215 176.300 0.031 0.000 1.253 120 M CA -1.273 54.037 55.300 0.015 0.000 0.867 120 M CB 2.334 34.941 32.600 0.012 0.000 1.727 120 M HN 0.257 nan 8.290 nan 0.000 0.467 121 P HA -0.210 nan 4.420 nan 0.000 0.218 121 P C 0.631 177.953 177.300 0.036 0.000 1.146 121 P CA 1.452 64.575 63.100 0.039 0.000 0.813 121 P CB -0.123 31.596 31.700 0.031 0.000 0.778 122 K N -0.897 119.521 120.400 0.030 0.000 2.148 122 K HA -0.131 4.189 4.320 0.000 0.000 0.204 122 K C 1.313 177.934 176.600 0.034 0.000 1.050 122 K CA 1.441 57.746 56.287 0.029 0.000 0.942 122 K CB -0.758 31.757 32.500 0.026 0.000 0.724 122 K HN 0.077 nan 8.250 nan 0.000 0.446 123 D N 1.694 122.117 120.400 0.039 0.000 2.117 123 D HA -0.078 4.562 4.640 0.000 0.000 0.198 123 D C 2.095 178.420 176.300 0.043 0.000 0.982 123 D CA 1.112 55.138 54.000 0.043 0.000 0.828 123 D CB -0.133 40.695 40.800 0.047 0.000 0.967 123 D HN 0.285 nan 8.370 nan 0.000 0.464 124 I N 0.767 121.368 120.570 0.052 0.000 2.361 124 I HA -0.263 3.907 4.170 0.000 0.000 0.251 124 I C 2.345 178.475 176.117 0.022 0.000 1.133 124 I CA 1.081 62.406 61.300 0.042 0.000 1.413 124 I CB -0.176 37.859 38.000 0.057 0.000 1.073 124 I HN -0.031 nan 8.210 nan 0.000 0.424 125 Q N 0.139 119.955 119.800 0.027 0.000 2.096 125 Q HA -0.146 4.194 4.340 0.000 0.000 0.197 125 Q C 2.241 178.253 176.000 0.020 0.000 0.964 125 Q CA 0.964 56.781 55.803 0.023 0.000 0.838 125 Q CB -0.118 28.634 28.738 0.024 0.000 0.906 125 Q HN 0.343 nan 8.270 nan 0.000 0.444 126 L N 0.933 122.169 121.223 0.022 0.000 2.012 126 L HA -0.189 4.151 4.340 0.000 0.000 0.210 126 L C 2.164 179.040 176.870 0.010 0.000 1.073 126 L CA 2.254 57.106 54.840 0.019 0.000 0.748 126 L CB -0.816 41.258 42.059 0.025 0.000 0.891 126 L HN 0.157 nan 8.230 nan 0.000 0.431 127 A N -0.497 122.327 122.820 0.008 0.000 1.908 127 A HA -0.237 4.083 4.320 0.000 0.000 0.218 127 A C 2.432 180.016 177.584 0.000 0.000 1.181 127 A CA 2.026 54.062 52.037 -0.002 0.000 0.627 127 A CB -0.580 18.417 19.000 -0.005 0.000 0.818 127 A HN 0.555 nan 8.150 nan 0.000 0.445 128 R N -1.261 119.243 120.500 0.007 0.000 2.119 128 R HA -0.033 4.307 4.340 0.000 0.000 0.222 128 R C 2.437 178.750 176.300 0.021 0.000 1.088 128 R CA 1.189 57.301 56.100 0.020 0.000 0.984 128 R CB -0.209 30.108 30.300 0.029 0.000 0.884 128 R HN 0.639 nan 8.270 nan 0.000 0.447 129 R N 1.396 121.906 120.500 0.016 0.000 2.066 129 R HA -0.069 4.271 4.340 0.000 0.000 0.232 129 R C 1.978 178.284 176.300 0.010 0.000 1.131 129 R CA 1.468 57.577 56.100 0.014 0.000 0.955 129 R CB -0.299 30.009 30.300 0.014 0.000 0.851 129 R HN 0.122 nan 8.270 nan 0.000 0.432 130 I N 0.558 121.131 120.570 0.005 0.000 2.286 130 I HA -0.227 3.943 4.170 0.000 0.000 0.248 130 I C 2.348 178.466 176.117 0.003 0.000 1.115 130 I CA 1.277 62.577 61.300 -0.001 0.000 1.392 130 I CB -0.367 37.626 38.000 -0.012 0.000 1.065 130 I HN 0.245 nan 8.210 nan 0.000 0.418 131 R N 0.917 121.422 120.500 0.008 0.000 2.241 131 R HA -0.073 4.267 4.340 0.000 0.000 0.224 131 R C 1.334 177.644 176.300 0.017 0.000 1.101 131 R CA 0.826 56.936 56.100 0.016 0.000 0.995 131 R CB -0.319 29.999 30.300 0.029 0.000 0.870 131 R HN 0.573 nan 8.270 nan 0.000 0.463 132 G N 1.019 109.829 108.800 0.015 0.000 2.182 132 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 132 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 132 G C 0.335 175.245 174.900 0.018 0.000 1.042 132 G CA 0.431 45.539 45.100 0.014 0.000 0.775 132 G HN 0.446 nan 8.290 nan 0.000 0.501 133 E N -1.352 118.864 120.200 0.026 0.000 2.318 133 E HA 0.088 4.438 4.350 0.000 0.000 0.193 133 E C 2.533 179.148 176.600 0.025 0.000 0.998 133 E CA 0.304 56.723 56.400 0.032 0.000 0.859 133 E CB 0.186 29.922 29.700 0.059 0.000 0.812 133 E HN 0.394 nan 8.360 nan 0.000 0.492 134 R N -0.460 120.054 120.500 0.022 0.000 2.580 134 R HA 0.409 4.749 4.340 0.000 0.000 0.161 134 R C 0.283 176.592 176.300 0.015 0.000 1.659 134 R CA 0.638 56.749 56.100 0.019 0.000 1.325 134 R CB 0.008 30.320 30.300 0.021 0.000 1.254 134 R HN 0.004 nan 8.270 nan 0.000 0.474 135 A N 0.000 122.828 122.820 0.014 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.044 52.037 0.011 0.000 0.836 135 A CB 0.000 19.007 19.000 0.012 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486